Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
1,703
CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.9683 -1.1688 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.9220 -0.8495 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.3907 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -1.3320 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 0.0773 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 0.9928 -1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1458 0.6897 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 0.4745 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 0.9916 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 2.2032 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 3.2803 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 2.0640 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3141 3.2162 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5779 3.1087 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 1.8468 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3233 0.7017 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0385 0.7910 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 -0.3551 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 -0.2325 -0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 -1.7744 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -2.1118 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7278 -2.7840 2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7494 -3.1314 4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.7982 4.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5568 -2.1304 4.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 -1.7930 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 -3.2266 6.5768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 9 1 1 6 7 1 0 8 7 1 0 9 10 1 0 9 19 1 0 10 12 1 0 11 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 17 1 0 18 20 1 0 19 18 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 27 1 0 25 24 1 0 26 25 2 0 M END
2,267
1.70944
-1.104533
-1.144287
-5.676295
-1.450367
4.225928
-42,244.925978
1,706
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O
RDKit 3D 32 35 0 0 1 0 0 0 0 0999 V2000 0.5146 2.2446 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 1.8503 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 0.3982 -0.3393 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7980 0.4275 -0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 1.7261 -0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2274 2.9571 -0.6665 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 1.2100 -1.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7692 -0.0938 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 -1.1479 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 1.1195 -0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 2.1784 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 3.1204 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0807 2.0714 0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3090 1.7716 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0929 0.6536 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 0.3586 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5961 1.1837 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8175 2.3010 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6774 2.5963 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 3.3089 0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 3.6865 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 3.0255 2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5030 4.9155 2.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 5.3647 3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 6.8135 3.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4414 6.7540 3.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6315 5.7406 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6037 5.5843 1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -0.0465 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.9624 -1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 0.6744 -2.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 1.9866 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 32 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 6 6 2 1 0 7 10 1 1 7 5 1 0 8 7 1 0 8 4 1 0 9 8 2 0 11 10 1 0 11 13 1 0 12 11 2 0 13 20 1 6 14 15 2 0 14 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 26 25 1 0 27 23 1 0 27 26 1 0 28 27 2 0 3 29 1 6 30 29 2 0 31 29 1 0 M END
2,271
1.698184
6.259802
7.440157
-6.636857
-0.546949
6.089908
-51,683.13256
1,707
c1ccc([N][N]c2ccccc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.3920 -4.5247 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -4.1710 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -2.8419 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -1.8483 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -2.2032 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -3.5386 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.4630 -0.2499 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6263 -0.1618 -0.3238 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8893 1.2234 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 2.2169 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 3.5461 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 3.8998 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 2.9137 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 1.5784 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M RAD 2 7 2 8 2 M END
2,272
0.00009
-0.00001
-0.000279
-6.11984
-2.171469
3.948372
-15,585.648737
1,708
CCN1CCc2nc(N)oc2CC1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.0297 0.1288 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 0.0430 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -1.1881 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 -1.0864 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -1.2861 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -2.7337 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -3.7019 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -3.6837 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -2.3680 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -4.9090 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -4.5576 3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -3.2946 3.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.5631 4.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 9 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 12 1 0 7 10 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END
2,277
0.437428
-1.149552
-0.534778
-5.28173
0.892533
6.174263
-16,094.161332
1,711
[H]/N=C(/N)c1ccc2nc(C(=O)c3nc4ccc(/C(N)=N\[H])cc4[nH]3)[nH]c2c1
RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 2.3142 -1.2726 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -1.9766 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -1.2455 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 0.1732 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 0.8865 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 0.1455 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.8376 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 0.3919 0.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 2.1002 -0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 0.5610 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 -0.5761 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -1.6795 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -0.4359 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 0.6914 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 -1.6592 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 -1.6640 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 -2.9929 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -3.8105 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -2.9259 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -5.2056 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 -5.7876 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 -4.9780 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3495 -3.5961 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3566 -7.2796 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -8.0831 -0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 -7.8002 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -0.4778 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -7.5563 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 6 7 1 0 7 8 2 0 8 27 1 0 9 7 1 0 10 4 1 0 11 10 1 0 12 11 2 0 12 3 1 0 13 11 1 0 13 14 2 0 15 13 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 19 1 0 19 15 1 0 20 18 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 17 1 0 24 21 1 0 24 26 1 0 25 24 2 0 28 25 1 0 M END
2,281
1.908876
1.080693
0.099694
-6.277667
-2.840869
3.436798
-31,823.794815
1,712
CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 2.7670 -1.0249 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -2.2055 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -2.3947 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -1.6447 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -0.8437 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -1.9250 -0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 -1.3462 -1.9436 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6246 -0.1587 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 -2.3525 -2.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 -3.3701 -3.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -3.4352 -3.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1370 -4.4146 -3.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2653 -5.5711 -2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -6.9468 -3.0653 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 -6.1718 -4.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7845 -5.0303 -4.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -5.6544 -5.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -5.3943 -5.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6339 -6.7827 -5.9521 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0793 -8.1376 -5.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8260 -9.0300 -6.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -8.7232 -7.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2769 -10.4745 -6.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1598 -11.2160 -5.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -11.7862 -4.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 -12.4887 -3.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -12.6255 -4.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 -12.0573 -5.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -11.3592 -6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -11.0573 -7.9118 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 -6.0675 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -5.1677 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 8 1 1 7 6 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 1 12 13 1 0 13 31 1 0 13 32 1 0 14 13 1 0 15 14 1 1 16 15 1 0 16 12 1 0 17 16 1 0 18 17 2 0 19 20 1 1 19 17 1 0 19 15 1 0 21 23 1 0 21 20 1 0 22 21 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 26 2 0 28 27 1 0 29 24 1 0 29 28 2 0 23 30 1 6 M END
2,282
-1.227517
0.463313
6.161394
-6.198754
-0.612256
5.586497
-51,852.209897
1,713
NC[C@H](CC(=O)O)c1ccc(Cl)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 -0.6333 0.6355 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 0.4955 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.3810 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -1.1150 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -0.9589 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -0.0850 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.0895 0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6192 -0.2144 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -0.8980 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -1.9513 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 -0.2613 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 1.5065 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 1.6787 -0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -0.5628 0.8321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 14 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 1 9 8 1 0 9 10 2 0 11 9 1 0 12 7 1 0 13 12 1 0 M END
2,284
1.57595
5.330596
-3.422225
-6.528011
-0.647631
5.88038
-28,672.556725
1,714
O=C(O)OCc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1229 -0.0701 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.1280 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.2312 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.1420 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -1.0567 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -1.1608 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 0.2657 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 0.7640 -1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.1616 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -1.3665 -2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.4669 -3.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 9 1 0 M END
2,285
-0.664541
0.145955
0.423013
-6.868154
-0.389123
6.479031
-14,567.730904
1,715
CC(C)(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 0.9477 0.2634 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.3410 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 1.6952 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -0.7758 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.5789 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -2.5409 2.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -2.7312 2.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -1.9443 2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -0.9856 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -3.7090 3.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 -3.9173 4.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -4.9970 5.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1865 -6.4070 5.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -5.6338 5.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 0.2284 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.0150 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.1528 -2.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -0.0359 -3.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 1.2077 -2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 1.3247 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.2687 -4.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 0.8368 -5.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 0.3087 -6.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1084 0.2726 -7.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 1.2900 -7.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 1 0 12 11 1 6 12 14 1 0 13 12 1 0 13 14 1 0 15 2 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 15 1 0 21 18 1 0 22 21 1 0 23 22 1 1 24 25 1 0 24 23 1 0 25 23 1 0 M END
2,286
-1.405386
-0.377457
-0.253731
-5.679016
-0.130615
5.548401
-30,353.428273
1,716
CCCCNC[C@H](O)c1ccc(O)cc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.5876 6.0439 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 4.6189 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 3.6070 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 3.8803 -3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 3.9233 -3.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 2.6988 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5076 2.8293 -1.7985 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5856 2.9071 -2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3634 1.7842 -3.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3487 1.8250 -4.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5766 3.0120 -4.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8133 4.1486 -4.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 4.0905 -3.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5313 3.1249 -5.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 3.9888 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 7 1 0 7 15 1 6 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 11 1 0 M END
2,292
0.868501
-1.720241
0.395613
-5.610988
0.043538
5.654526
-18,337.618378
1,720
Cn1cc2c3c1C(=O)C(=O)C(Cl)=C3NCC2
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 0.9943 0.0536 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.0551 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.1674 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 0.7681 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9077 1.4607 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0240 0.5470 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -0.8428 0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.4993 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -2.8566 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -3.4484 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -4.6477 0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.4788 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -2.9414 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -1.0695 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -0.6343 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 -3.9462 0.2422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 6 5 1 0 8 9 2 0 8 7 1 0 9 16 1 0 10 9 1 0 11 10 2 0 12 14 1 0 12 10 1 0 13 12 2 0 14 15 2 0 15 4 1 0 15 8 1 0 M END
2,300
1.395516
9.354238
-0.514871
-5.662689
-2.50889
3.1538
-31,149.446858
1,721
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 1.0189 -0.6041 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.2449 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 0.9569 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 1.1239 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2575 -0.0379 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -1.2244 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.3202 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -2.4707 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 0.1714 -0.8497 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 -0.7033 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 1.2437 -0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 1.2563 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 0.1597 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1441 3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 1.2500 4.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 2.3474 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 2.3683 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 3.6783 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 3.7193 0.1918 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 4.6815 2.0423 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3371 4.0317 1.7631 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 2.1526 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.2116 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 3.2441 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 4.4701 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 12 1 1 5 4 1 0 6 5 2 0 6 7 1 0 7 2 1 0 8 6 1 0 9 5 1 0 9 11 1 0 10 9 2 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 21 1 0 18 20 1 0 18 17 1 0 19 18 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M CHG 2 9 1 11 -1 M END
2,303
-4.378786
-4.722517
0.963573
-6.130725
-2.155142
3.975583
-36,152.104285
1,723
N[C@@H](CSCCB(O)O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.1674 -0.1304 0.0061 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -0.4265 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -0.7504 -2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -1.1574 -3.9609 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -1.5762 -5.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -1.4656 -6.6334 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9062 -1.7880 -7.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -2.8133 -8.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -0.8483 -7.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -2.3232 -6.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.3946 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -0.4215 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 1 11 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 6 10 1 1 M END
2,306
-0.454999
2.921793
2.836291
-5.913034
-0.07075
5.842284
-26,573.158369
1,724
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 1.6314 -0.9533 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -0.0313 -0.6936 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8634 -0.6545 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 0.5367 1.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7782 0.3419 1.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8589 -0.9421 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.1874 3.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 0.0269 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -0.0573 5.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 1.0975 5.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 0.9862 7.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 2.3912 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 2.5066 3.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 1.3383 3.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3213 1.5935 2.5614 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1107 2.9046 1.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5017 2.6165 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 1.8319 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6904 1.2995 -1.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8560 1.0551 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.2335 -1.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 1.8689 -3.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 1.5489 -4.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 2.2582 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.7265 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 3.6109 1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 1.8365 4.0712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 1.1779 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 6 4 5 1 0 5 15 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 10 1 0 13 12 2 0 14 28 1 6 14 8 1 0 14 13 1 0 15 14 1 0 15 27 1 1 16 15 1 0 17 18 1 0 17 16 1 0 18 25 1 1 18 4 1 0 19 20 1 0 19 2 1 0 19 18 1 0 20 21 2 0 22 20 1 0 23 22 1 0 19 24 1 6 16 26 1 6 M END
2,308
-4.998319
-0.309569
-5.857966
-6.133446
-1.341521
4.791925
-46,043.11528
1,726
CCC1(C)CC(=O)NC(=O)C1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6724 1.4834 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 0.0578 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -0.3524 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -1.8211 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -2.8428 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -3.9183 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -2.4882 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.2812 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -1.0931 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -0.2790 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.5425 2.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 11 1 0 5 4 1 0 6 5 2 0 7 8 1 0 7 5 1 0 8 10 1 0 9 8 2 0 10 3 1 0 M END
2,310
-1.531855
2.32445
1.752646
-7.023258
-0.734707
6.288551
-14,093.362643
1,727
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 5.9381 -6.9528 -7.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -6.8175 -6.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -5.6109 -6.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -5.6955 -4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -6.7025 -4.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -4.3718 -4.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4868 -4.4049 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -4.4954 -3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -4.5268 -2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -3.3489 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -3.3771 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -4.5891 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -5.7710 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -5.7371 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 -4.1282 -3.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -3.8201 -4.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8932 -2.3184 -4.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7595 -1.4162 -3.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 -1.6624 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 -0.7339 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 -0.9708 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 -2.1625 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7775 -3.1075 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 -2.8601 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6882 -3.8351 -2.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -4.2049 -3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0694 -4.8296 -4.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0048 -4.3175 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1949 -3.4967 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9641 -2.9224 -2.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3203 -3.4757 -4.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 15 1 0 6 7 1 1 8 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 16 26 1 0 16 15 1 1 17 16 1 0 17 18 1 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 25 28 1 0 25 24 1 0 26 25 1 0 27 26 2 0 29 28 1 0 29 30 2 0 31 29 1 0 M END
2,311
-6.768391
-0.236529
-0.599484
-6.231407
-0.824505
5.406902
-38,560.596554
1,729
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 3.6377 2.3439 -3.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 1.0828 -3.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.4672 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 1.1029 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 2.3638 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 2.9847 -2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.4484 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -0.8792 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -1.2270 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -0.4506 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 -1.1279 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 -2.5378 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -3.3027 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 -2.6375 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -3.0310 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -1.9926 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -4.3007 -0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.6071 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.3072 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -5.1814 -1.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -3.0291 -1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 16 2 0 15 14 1 0 16 8 1 0 17 15 1 0 17 18 1 0 19 18 1 0 20 19 2 0 21 19 1 0 M END
2,313
4.189083
4.267071
2.498197
-5.934803
-1.151042
4.783761
-25,940.56756
1,733
C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 1.2936 -0.1432 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 0.1089 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3501 0.2705 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -0.9933 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -2.0436 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.2136 -2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -3.3603 -3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -2.3239 -3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -1.1522 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -4.3412 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -4.0784 -2.7252 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -5.4878 -2.5789 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 -4.6101 -4.4969 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.3360 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 1.4210 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 2.8271 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 2.9590 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3391 2.6090 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 2.1921 2.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7908 2.8008 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 3.2665 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 3.4275 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5348 3.1280 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0644 2.6640 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6970 2.4994 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 2 1 1 1 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 6 1 0 10 11 1 0 10 12 1 0 13 10 1 0 15 14 1 0 15 16 1 0 17 16 1 0 17 18 1 0 18 19 2 0 20 18 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END
2,318
-0.640235
2.028467
-0.306832
-6.272224
-1.246281
5.025943
-33,764.275422
1,735
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.5076 -2.5882 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -2.0771 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.7917 -2.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -0.3593 -2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -1.1403 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -2.4850 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -2.9429 -3.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -3.3931 -2.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -0.5293 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 -1.1591 -0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -1.2293 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.8991 0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7399 -1.2335 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 -0.4676 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0552 -0.6420 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7937 0.3080 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2118 0.1079 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2475 0.6469 -1.8862 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9104 0.4077 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4481 2.2152 -1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5954 -0.0541 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 0.9361 0.7907 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1010 0.3240 2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 -0.8139 2.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 1.2951 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 2.6090 3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 3.4566 4.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 3.0012 5.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 1.6935 5.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 0.8431 4.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -2.2781 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 9 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 10 1 0 13 14 2 0 14 15 1 0 14 22 1 0 16 17 1 0 16 15 1 0 18 20 1 0 18 21 1 0 18 17 1 0 19 18 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 30 1 0 26 25 2 0 26 27 1 0 27 28 2 0 28 29 1 0 30 29 2 0 31 13 1 0 M END
2,320
4.515336
0.77282
3.746738
-6.168821
-1.980989
4.187832
-58,445.971664
1,738
CO[C@H](C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O)[C@@H](O)[C@@H](O)[C@@H](O)/C=C/C(C)C
RDKit 3D 27 27 0 0 1 0 0 0 0 0999 V2000 3.4653 -2.3092 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.9694 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.0661 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.1474 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.2208 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 2.3425 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7390 3.7232 -1.9375 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6065 4.8919 -2.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9904 6.2909 -2.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6925 7.4442 -2.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 8.3545 -3.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 7.3775 -3.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 8.3617 -3.7176 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6112 9.3142 -2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 9.7733 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 8.7158 -2.9845 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5611 7.2877 -3.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 7.1254 -4.5297 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6776 7.6312 -4.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 7.4979 -5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6430 6.3799 -5.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2554 8.9871 -3.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 6.2638 -2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 7.2551 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 4.9281 -1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 3.6125 -2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 2.3004 -1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 7 1 0 6 5 1 0 6 27 1 1 8 9 1 0 8 7 1 0 8 25 1 1 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 1 13 14 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 13 1 0 20 19 2 0 21 18 1 0 16 22 1 6 9 23 1 6 23 24 1 0 7 26 1 6 M END
2,323
1.462036
-2.120569
4.937541
-6.315762
0.296604
6.612367
-36,496.151083
1,739
COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 2.0579 -0.9198 -4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -0.9610 -3.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -0.2987 -2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.8083 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -0.1478 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 1.0129 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.5048 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 0.8628 -2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -0.7288 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.0995 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -1.9274 -1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -3.1545 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -4.2663 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -5.5575 -0.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -6.6684 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -7.9651 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2853 -7.9185 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -9.4392 1.4815 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -10.6383 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -11.9981 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -12.9856 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -12.6225 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 -11.2789 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -10.2836 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -8.9922 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 11 1 0 4 5 1 0 5 9 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 1 0 11 12 1 0 13 12 1 0 13 14 1 0 15 14 1 0 16 15 1 1 16 17 1 0 17 18 1 0 19 20 2 0 19 18 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 19 1 0 25 16 1 0 25 24 1 0 M END
2,325
0.179648
2.332416
0.278654
-5.455883
0.027211
5.483094
-40,589.808684
1,740
C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 0.1983 -3.7457 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.5630 -0.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9531 -2.4724 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -1.7032 1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -2.0395 1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -3.3001 2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -3.6312 3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -2.6973 3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -1.4414 2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -1.0845 2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 0.3021 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 0.6164 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.5799 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 1.8606 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 1.1802 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 0.2177 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -0.0599 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -1.3423 -0.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0596 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 1.0993 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 1.1016 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -0.3287 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 -1.3706 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 23 1 0 18 19 1 0 18 2 1 0 20 19 1 0 20 21 1 0 21 22 1 0 23 22 1 0 M END
2,326
-0.338453
-0.6322
-0.045116
-5.259961
-0.084355
5.175605
-25,754.131472
1,744
[H]/N=C(/N)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4222 -0.0502 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 1.1818 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 1.2362 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 0.0561 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.1765 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.2301 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 0.0929 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -0.7730 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.2095 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -1.4602 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 7 9 1 0 8 7 2 0 10 8 1 0 M END
2,332
-2.168803
0.687054
1.640172
-6.329368
-0.778246
5.551123
-10,369.156493
1,747
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
RDKit 3D 20 24 0 0 0 0 0 0 0 0999 V2000 4.8078 -0.1522 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 1.2031 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.5360 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 0.5396 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 0.8437 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -1.5884 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -1.8625 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -0.8334 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -1.1451 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -2.6394 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -2.3637 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.0628 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 1.4120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 1.6697 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 0.6251 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -0.7021 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 2.4586 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 2.1859 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 3 4 2 0 4 9 1 0 5 6 2 0 5 4 1 0 6 14 1 0 7 6 1 0 7 8 2 0 8 9 1 0 10 9 2 0 10 1 1 0 11 7 1 0 11 12 2 0 13 14 2 0 13 12 1 0 15 19 1 0 15 14 1 0 16 15 2 0 16 17 1 0 18 17 2 0 18 13 1 0 20 19 2 0 20 5 1 0 M END
2,336
0.027298
0.036043
-0.001053
-5.099414
-1.738808
3.360606
-20,936.809524
1,748
CCOC(=O)c1ccc(N)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9618 -0.1592 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.6722 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.4877 0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 0.8858 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.2771 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 1.8004 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 3.1420 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 3.9574 3.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 3.4529 4.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 2.1060 4.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 1.2985 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 4.2529 5.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 12 1 0 10 9 1 0 11 10 2 0 M END
2,337
0.744798
3.169215
1.140619
-5.717112
-0.688448
5.028664
-15,096.985061
1,749
CC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(N)N)NC(=O)OCc1ccccc1
RDKit 3D 27 27 0 0 1 0 0 0 0 0999 V2000 3.6581 0.4101 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -0.4896 0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1128 -1.4474 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.2974 -1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -2.5760 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.2895 -0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 0.9459 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 0.9495 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 1.7108 -1.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1950 2.8520 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 3.8873 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 5.1028 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 6.0308 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 7.2190 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 8.0563 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 6.9125 -0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 2.1890 -1.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 2.5129 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 2.6029 -3.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6058 2.7481 -2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 3.1393 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1924 1.9505 -4.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 1.3742 -5.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 0.2694 -5.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4159 -0.2728 -5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9687 0.2945 -4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3599 1.4015 -3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 3 5 1 0 4 3 2 0 6 7 1 0 6 2 1 0 7 8 2 0 9 17 1 0 9 7 1 0 9 10 1 1 10 11 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 14 1 0 18 20 1 0 18 17 1 0 19 18 2 0 21 20 1 0 22 27 2 0 22 21 1 0 23 22 1 0 24 25 1 0 24 23 2 0 25 26 2 0 26 27 1 0 M END
2,338
-1.779713
-3.093099
1.684171
-6.024601
-1.047638
4.976962
-34,777.844653
1,750
CC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 3.1435 1.3612 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 0.9355 -1.8166 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1341 2.0301 -2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 1.8730 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 3.2957 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -0.2794 -1.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -1.4983 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -1.6706 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -2.7004 -1.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9925 -3.7920 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -5.0547 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -5.8804 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -7.0177 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 -7.3558 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 -6.5584 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8908 -5.4210 -2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -8.4518 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 -2.3485 -0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0579 -2.4770 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 -2.5559 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 -2.4564 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1158 -2.6066 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2609 -4.0520 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 -5.0598 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6754 -6.3824 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 -6.7095 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -5.7100 3.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 -4.3902 3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 1 1 1 3 4 2 0 3 2 1 0 5 3 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 18 1 0 10 11 1 0 9 10 1 6 11 12 2 0 12 13 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 18 19 1 0 19 20 2 0 21 19 1 0 21 22 1 0 22 23 1 0 23 28 2 0 24 25 2 0 24 23 1 0 25 26 1 0 26 27 2 0 28 27 1 0 M END
2,339
0.638849
0.719564
-0.575138
-5.937524
-0.775524
5.162
-35,384.414938
1,752
C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.0676 -0.0605 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -0.1380 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1282 -0.8026 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -0.0271 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -0.4283 3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 0.3033 4.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 1.4543 4.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.8642 4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 1.1293 2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -0.7450 -1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -0.4004 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -2.1781 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.6204 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -3.7538 -3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -4.1911 -4.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -3.4943 -5.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -2.3569 -5.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -1.9243 -3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 2 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 13 1 0 M END
2,341
0.226038
0.013849
0.423329
-5.526632
0.029933
5.556565
-19,461.633383
1,753
CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1OC(C)=O
RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 3.6620 1.3290 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 0.3524 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -0.9217 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -1.0146 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -1.5617 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.0238 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -3.0692 0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -1.9642 2.6416 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9652 -2.7592 2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 -2.6337 3.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -3.7365 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 -3.5061 4.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 -3.2887 6.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8328 -3.5697 7.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 -3.3468 8.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -2.8347 8.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -2.5681 7.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -2.7909 6.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 -2.4478 4.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6936 -3.1906 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -2.5736 3.7760 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0255 -1.4614 4.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -1.7726 4.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -2.9044 5.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -0.5175 5.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -2.5324 9.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -3.6568 10.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -3.5815 9.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1813 -4.0731 9.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 8 6 1 6 7 6 2 0 8 21 1 0 9 8 1 0 10 9 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 26 1 0 17 16 2 0 18 17 1 0 19 18 1 0 19 20 1 6 21 22 1 1 21 20 1 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 29 28 1 0 M END
2,342
3.188439
2.351541
-0.789559
-5.477652
0.117009
5.594661
-36,551.239405
1,754
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 1.8848 4.4660 -4.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 3.4753 -3.6383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.2359 -4.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1825 2.5939 -5.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 3.7333 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 3.9160 -3.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2487 3.0242 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 1.5197 -2.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1648 1.1505 -3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 1.1377 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 0.8848 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -0.4338 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -1.5907 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -2.7996 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -2.8714 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 -1.7240 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 -0.5119 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 0.8923 -2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 0.5892 -4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2067 0.5741 -4.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3829 0.8599 -4.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3210 1.1647 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0911 1.1810 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 2 1 0 3 9 1 1 4 5 1 0 4 3 1 0 6 5 1 6 6 7 1 0 8 7 1 0 9 8 1 0 8 10 1 6 10 11 1 0 11 12 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 23 1 0 18 11 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END
2,344
0.119801
0.022437
0.413531
-5.597382
-0.299325
5.298057
-25,721.507665
1,757
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 3.0769 -7.4203 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -6.2194 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -6.3871 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 -5.1843 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 -5.2970 1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -5.9812 2.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -6.4180 3.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -6.0473 3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -5.8712 4.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9787 -5.8181 5.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1334 -5.9404 4.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0304 -6.1370 3.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7773 -6.2078 2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7041 -6.6022 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 -7.3947 0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6884 -6.0172 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7455 -6.3926 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7506 -5.6338 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -4.2385 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -3.5389 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 -4.2258 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -5.6156 -3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 -6.3153 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 19 2 0 18 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 18 1 0 M END
2,347
2.349813
1.772227
-1.233845
-6.76475
-1.376896
5.387854
-28,218.053858
1,758
CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.1216 1.5726 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.3331 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -0.9157 -0.7758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2427 -0.7712 -0.8679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -0.3210 0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6503 0.6200 1.3077 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 0.4406 -0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0688 -0.0558 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 0.0859 -2.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 0.0674 -0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 0.9164 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 1.9942 0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 0.3693 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7799 1.4323 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5353 1.4140 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5069 2.3885 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7311 3.3958 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9809 3.4217 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0143 2.4464 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -1.1422 -2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -1.5202 -1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.9106 -3.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.0274 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 23 1 0 2 6 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 1 7 5 1 0 8 4 1 0 8 7 1 0 9 8 2 0 7 10 1 6 10 11 1 0 11 12 2 0 13 11 1 0 14 13 1 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 3 20 1 6 22 20 1 0 M END
2,349
3.484044
-1.518055
2.113184
-6.661347
-0.993216
5.668132
-38,888.906145
1,760
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 4.4149 -1.0720 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -1.0180 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -2.0277 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.3972 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 1.4087 1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.4537 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 2.5754 -0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0025 2.3968 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 1.1777 -0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 0.6142 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 1.5014 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6773 1.5667 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5964 2.4035 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 3.1882 -4.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8821 3.1278 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 2.2899 -3.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6123 1.0774 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0483 -0.1951 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -0.3419 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 0.7722 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7863 2.0328 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9931 2.1909 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 3.9470 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 4.4075 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 5.6945 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 5.8907 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 4.4658 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 7 6 1 6 6 5 1 0 8 9 1 0 8 7 1 0 9 17 1 0 10 9 1 0 11 12 2 0 11 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 11 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 7 1 0 23 27 1 0 24 25 1 0 24 23 1 0 25 26 1 0 26 27 1 0 M END
2,351
-0.317159
-0.446188
-1.383663
-5.194653
-0.182316
5.012337
-30,469.300747
1,761
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O
RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 12.5985 3.4245 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7787 2.2235 2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1015 1.2281 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2714 0.0306 2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 0.3256 2.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1868 0.9915 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 1.1598 1.0187 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9403 0.5199 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6979 1.1376 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0817 0.5611 -2.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5492 0.8364 -2.9375 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5090 0.5397 -4.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1984 1.1769 -4.9085 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2067 1.0708 -3.7094 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6625 2.4792 -3.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 3.2943 -4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4038 2.6115 -5.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1780 4.6646 -4.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 5.1861 -3.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 4.3925 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 3.0263 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 5.5328 -5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5113 5.6220 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 6.0387 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2744 7.4407 -3.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8346 8.4467 -3.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 7.5218 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 2.1747 -2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 1.4379 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 3 0 4 3 1 0 5 4 1 0 5 6 1 1 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 1 11 28 1 6 11 10 1 0 12 11 1 0 13 12 1 1 13 14 1 0 14 15 1 1 14 10 1 0 15 21 2 0 16 15 1 0 17 13 1 0 17 16 1 0 18 16 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 22 18 1 0 23 24 1 0 24 25 1 0 25 27 1 0 26 25 2 0 7 29 1 6 M END
2,352
-1.535371
-7.480387
-0.85824
-6.117119
-0.487084
5.630036
-35,610.377028
1,763
[H]/N=C(/N)c1ccc([N][N]Nc2ccc(/C(N)=N\[H])cc2)cc1
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8646 2.7578 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 1.6434 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 1.5374 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 2.5613 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 3.6746 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 3.7988 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 5.0169 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 6.2112 -1.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 4.8044 -1.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 0.4039 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 0.3078 -0.2427 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7417 -0.8002 0.1500 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1339 -0.9477 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 0.0588 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 -0.2054 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -1.4677 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -2.4677 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -2.2077 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3597 -1.7165 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2945 -0.8587 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 -3.0241 -0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 6.2410 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9034 0.0143 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 2 0 8 22 1 0 9 7 1 0 11 10 1 0 11 12 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 19 20 2 0 20 23 1 0 21 19 1 0 M RAD 2 11 2 12 2 M END
2,354
-3.152184
-3.200579
-1.339261
-5.76065
-2.035412
3.725239
-25,190.329989
1,764
COc1c2ccoc2cc2oc(=O)ccc12
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 2.1364 -0.6375 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 0.3442 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 1.2253 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 2.5818 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 3.0815 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 4.3918 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 5.3533 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 6.5367 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 4.8386 1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 3.5193 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.1562 2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 1.8128 2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 0.8318 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.3996 2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.0868 3.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 1.2468 4.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 13 2 0 4 3 1 0 4 10 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 16 1 0 13 14 1 0 13 12 1 0 14 15 2 0 15 16 1 0 M END
2,355
-0.052591
-6.517082
0.148982
-6.073581
-1.730644
4.342937
-20,761.316068
1,765
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 2.4434 0.0231 2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.7671 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 1.8295 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 3.0534 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 4.2028 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 4.1191 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 2.8947 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 1.7542 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 0.5664 1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 2.7539 1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7975 4.0430 0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1459 4.1429 1.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7217 2.7516 1.9775 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7462 1.8665 2.7843 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3813 2.2931 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0533 1.8683 4.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3105 1.2243 4.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0050 2.2038 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0857 4.9419 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 5.2565 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 5.3777 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 6.4818 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 3.1068 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 21 1 0 6 7 2 0 7 10 1 0 7 8 1 0 8 9 1 0 10 15 1 1 11 20 1 1 11 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 16 1 1 15 14 1 0 16 17 1 0 13 18 1 6 12 19 1 6 21 20 1 0 22 21 2 0 23 4 1 0 M END
2,356
2.786455
-7.087325
3.616105
-6.092629
-1.178253
4.914376
-33,199.879508
1,766
COc1ccc2c(c1)O[C@H](O)C(=O)N2O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.0668 -1.2629 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 0.1247 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 0.5047 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 1.8915 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 2.3863 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 1.4951 3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 0.1228 3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -0.3800 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 2.0753 4.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 3.3949 4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 3.9335 5.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 4.1712 4.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8834 3.7394 2.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 5.5160 4.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 1.3072 5.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 13 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 9 10 1 0 9 15 1 0 10 11 2 0 12 14 1 6 12 10 1 0 13 12 1 0 M END
2,358
-0.81478
-3.718627
-0.739818
-5.738881
-0.780967
4.957914
-21,202.222551
1,767
OB(O)c1cc2ccccc2s1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9896 -0.2012 0.0694 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 1.0245 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 1.0294 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 2.3251 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 2.6847 -2.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 4.0140 -3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 5.0064 -2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 4.6801 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 3.3393 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 2.6602 -0.4837 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.0749 1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -1.4692 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 10 1 0 2 1 1 0 3 2 2 0 4 9 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 12 1 1 0 M END
2,359
-1.829306
2.067624
-1.902336
-6.147052
-1.281656
4.865396
-24,018.624936
1,768
N[C@@H](CNC(=O)C(=O)O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.3361 0.7615 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 0.7156 -1.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0776 0.1596 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -0.6639 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.6611 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 1.9771 -2.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 1.2201 -1.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 0.4843 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -0.6136 -3.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 1.1421 -3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 2.2246 -3.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 0.3729 -4.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 2 6 1 1 7 1 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 8 1 0 12 10 1 0 M END
2,360
0.021395
3.087182
-1.130955
-7.205575
-1.907518
5.298057
-18,530.921508
1,770
COc1cc([C@H]2c3cc4c(c(O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC
RDKit 3D 30 34 0 0 1 0 0 0 0 0999 V2000 2.0183 0.1323 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.1016 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -0.6123 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -1.0200 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.5256 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -1.6481 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -1.2584 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -0.7229 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.2719 -2.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.2425 -2.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.3603 -4.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -1.8924 -4.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -1.9241 -0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4150 -0.7331 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0439 -0.1533 -1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0557 -1.1404 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 -2.5693 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2593 -3.5547 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -4.8566 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 -5.2001 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -4.2763 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.9390 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -6.5470 -1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -7.0564 -2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3433 -5.9638 -2.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4136 -3.2898 -2.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 1.2122 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5613 1.5908 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 0.4974 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 0.5805 1.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 13 5 1 6 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 7 1 0 12 11 1 0 13 14 1 0 14 29 1 6 15 27 1 1 15 14 1 0 16 17 1 0 16 15 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 13 1 0 23 20 1 0 24 23 1 0 25 24 1 0 25 19 1 0 26 18 1 0 27 28 1 0 28 29 1 0 29 30 2 0 M END
2,363
3.279296
-2.274099
-1.438438
-5.581055
-0.065307
5.515748
-39,546.534944
1,771
O=C1CCO1
RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 0.3523 1.0574 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.2908 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -0.8848 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 0.3019 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 0.5258 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 2 0 M END
2,365
3.947521
1.040097
-0.429211
-7.611024
0.168711
7.779735
-7,269.617359
1,777
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.8924 -1.4540 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.2913 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -0.8382 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 0.3169 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.7482 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 2.0761 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 3.0461 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 2.7362 3.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 1.4079 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.4376 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -0.8501 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 3.7788 4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 3.1711 5.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 4.9321 3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 4.3393 4.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 4.3336 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 5 10 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 10 11 1 0 10 9 1 0 12 15 1 0 12 13 1 0 14 12 1 0 16 7 1 0 M END
2,374
-0.005173
-0.001264
0.004177
-5.268124
0.11973
5.387854
-18,971.373841
1,778
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
RDKit 3D 27 32 0 0 1 0 0 0 0 0999 V2000 1.5127 -0.0136 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 0.0186 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 1.2716 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 1.4010 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 0.1129 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 0.1689 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 -1.0087 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -2.2251 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -2.3123 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -1.1150 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -1.1844 -0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1766 -1.5850 -1.9565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6749 -1.4122 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -2.6933 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 -2.8015 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -1.6462 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -0.3763 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -0.2630 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -1.9915 -2.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -3.4232 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -3.9058 -2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -3.7006 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -4.9015 -2.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -3.0104 -2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -3.2380 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6347 -2.6153 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -1.2057 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 6 12 13 1 0 12 11 1 0 13 18 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 16 1 0 20 21 1 0 20 19 1 0 21 15 1 0 22 14 1 0 23 22 2 0 24 22 1 0 12 24 1 1 25 8 1 0 26 27 1 0 26 25 1 0 27 7 1 0 M END
2,376
-2.029112
4.225503
0.70939
-5.319826
-1.240839
4.078987
-34,787.197665
1,779
CNCCCCOc1ccccc1Cc1ccccc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 7.3334 -0.1081 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 0.4091 -1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4265 0.9220 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2654 1.4279 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6736 2.6580 -2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5973 3.2842 -3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8237 2.3293 -4.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5311 2.7122 -5.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1470 3.9633 -5.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8501 4.2792 -6.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9401 3.3567 -8.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3203 2.1133 -7.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 1.7653 -6.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9557 0.3990 -6.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -0.7256 -6.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6581 -0.7352 -5.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5486 -1.7695 -4.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7309 -2.8144 -5.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0144 -2.8150 -6.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1230 -1.7770 -7.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 13 8 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 M END
2,377
-0.697464
1.816422
1.420224
-5.779698
0.005442
5.78514
-22,578.143903
1,780
c1ccc(-c2ccc([C@@H](c3ccccc3)n3ccnc3)cc2)cc1
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.7500 -0.3573 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 0.7291 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 0.8391 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.1336 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -1.2210 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -1.3320 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.0168 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 1.2304 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 1.3368 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 0.2034 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -1.0408 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -1.1469 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.3697 0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5373 0.6200 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 1.3721 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 1.5953 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 1.0649 3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6700 0.3163 3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 0.0970 2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 -0.7488 -0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -0.9409 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1330 -2.1439 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 -2.7054 -1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 -1.8491 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 7 1 0 13 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 24 1 0 13 20 1 1 21 20 1 0 22 21 2 0 22 23 1 0 23 24 2 0 M END
2,378
-2.044652
3.351454
1.391681
-5.940245
-0.917024
5.023222
-26,087.081859
1,781
C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.2768 -0.7523 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -1.2073 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2374 -0.3840 1.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7493 -0.3715 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -1.5057 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -1.4833 1.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 -0.3077 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.8473 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 0.7887 1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 2.1376 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 3.1663 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 2.0786 1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 0.9744 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7876 -0.2255 1.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7806 0.9641 1.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 0.9318 1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -1.1222 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 14 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 12 1 0 10 8 1 0 11 10 2 0 12 13 2 0 13 15 1 0 13 14 1 0 3 16 1 6 M END
2,380
6.597604
-5.00782
0.72139
-6.694001
-2.326573
4.367427
-23,102.79175
1,782
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 -1.4095 -5.6185 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -5.3065 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -3.7873 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -3.1463 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -3.4449 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -4.9474 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -3.3510 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -2.3027 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -2.4977 3.9274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5303 -1.3500 4.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0273 -1.2652 4.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -1.1715 5.4712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0071 -2.1770 6.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -1.4062 6.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1338 -0.0068 6.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.1357 6.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -2.5119 4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -3.6125 5.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -3.6131 5.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -2.5160 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -1.4141 4.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -1.4130 4.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -3.7843 4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 7 1 0 5 4 1 0 6 5 1 0 7 8 1 0 9 8 1 0 9 23 1 6 9 17 1 0 9 10 1 0 10 14 1 0 10 11 1 6 12 11 1 6 12 16 1 0 12 13 1 0 14 13 1 0 14 15 1 6 16 15 2 0 17 18 2 0 18 19 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 M END
2,381
0.46233
0.084163
-0.923321
-5.227307
0.076192
5.303499
-25,786.014636
1,783
COCCNCCOC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.3244 -2.8053 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -2.1354 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 -0.7276 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -0.2728 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.1840 -0.9002 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 1.7118 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 3.2185 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 3.4795 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8898 4.8576 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 M END
2,383
0.209356
1.440971
-1.364422
-5.956572
2.383717
8.34029
-12,049.801611
1,785
[H]/N=C(/N)c1ccc2nc(Cc3nc4ccc(/C(N)=N\[H])cc4[nH]3)[nH]c2c1
RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 2.5798 -1.6361 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.1029 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -1.5754 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.5921 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -0.1158 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.6481 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -0.1500 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 1.0519 1.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -1.0979 0.9816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.3101 1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -1.0949 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -1.8593 -0.2885 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -0.9883 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -2.2507 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -2.5002 0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 -3.7149 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -4.1891 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -3.2172 -0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 -5.3968 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 -6.1477 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 -5.6814 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 -4.4752 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 -7.4456 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5129 -7.7186 -2.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7210 -8.4128 -1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.6649 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 -6.8788 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 6 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 11 13 1 0 11 10 1 0 12 3 1 0 12 11 2 0 14 13 1 0 14 15 2 0 16 22 2 0 16 15 1 0 17 18 1 0 17 16 1 0 18 14 1 0 19 20 1 0 19 17 2 0 20 21 2 0 21 22 1 0 23 25 1 0 23 20 1 0 24 23 2 0 26 8 1 0 27 24 1 0 M END
2,387
1.945425
1.84561
3.569799
-5.902149
-1.270772
4.631378
-29,809.803251
1,787
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 9.5162 3.4378 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1852 2.5961 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 2.0090 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 2.2520 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 3.0926 2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 3.6855 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 1.6216 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 0.1634 1.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -0.6111 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.1066 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -2.0955 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -3.1277 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -3.2814 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -4.6177 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -4.9212 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -3.8761 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -2.5566 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -2.2514 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -4.2681 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -6.2151 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -2.4950 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 -2.7753 1.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 4 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 21 1 0 12 11 2 0 13 14 2 0 13 12 1 0 15 20 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 19 16 1 0 21 22 3 0 M END
2,390
-4.179366
1.698803
-0.740292
-5.959293
-2.125209
3.834084
-26,977.058633
1,788
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.1413 -2.5465 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -2.2670 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -2.0627 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.2944 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -2.0683 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -1.2031 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -0.9821 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -1.6203 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 -2.4884 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -2.7226 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -1.4271 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3419 -0.1068 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5915 0.0090 3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9104 1.2364 3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 2.3702 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 2.2828 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4339 1.0497 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 3.6254 3.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8197 4.1360 4.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9955 3.5738 5.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4208 5.4918 5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6516 -2.6311 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0556 -3.4366 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7811 -4.5011 3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0744 -4.7346 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5804 -3.8815 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 -2.8559 1.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 11 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 22 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 18 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 19 1 0 19 21 1 0 19 20 2 0 22 23 2 0 23 24 1 0 25 24 2 0 26 25 1 0 27 22 1 0 27 26 2 0 M END
2,391
-0.015994
-0.876738
1.750917
-6.223244
-0.726544
5.4967
-32,802.060436
1,790
CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 3.1269 2.0597 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 2.0884 -1.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 3.2054 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 0.8013 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.6549 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -0.7484 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -1.1220 -2.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 -0.5846 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0466 -1.1181 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -2.0696 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5296 -2.9208 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -3.6968 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 -3.6460 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 -2.8141 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -2.0318 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4527 -0.7583 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0662 0.4527 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5547 0.2451 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4493 1.0632 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7347 -1.1145 -1.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5200 -1.7931 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3966 -2.9835 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4886 1.7820 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3473 2.2167 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 3.5136 -1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 3.9683 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1535 5.2097 -2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2237 5.3839 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1476 4.3440 -4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0252 3.1138 -3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9543 2.9056 -2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 15 1 0 8 7 1 0 8 9 2 0 9 16 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 21 1 0 17 18 1 0 17 16 2 0 18 20 1 0 19 18 2 0 20 21 1 0 21 22 2 0 23 17 1 0 23 24 2 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 23 1 0 M END
2,396
-5.491904
2.665155
-0.341259
-5.080366
-2.217728
2.862638
-36,370.456065
1,793
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
RDKit 3D 25 29 0 0 0 0 0 0 0 0999 V2000 2.0246 0.2924 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.5555 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 2.0218 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 1.1899 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -0.0894 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -0.5307 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -0.6339 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 0.3167 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 1.4016 1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -1.9166 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -2.2407 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -3.7374 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -4.4222 -1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 -4.2199 -0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -3.1893 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -3.3385 0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 -1.3820 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -0.1722 -1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 0.3802 -1.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -0.4576 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0214 -0.3002 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7513 -1.3051 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1091 -2.4351 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7301 -2.5867 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 -1.5879 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 8 2 0 8 9 1 0 10 15 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 14 1 0 13 12 2 0 14 15 1 0 15 16 2 0 17 25 1 0 17 11 1 0 18 17 2 0 19 18 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 24 23 1 0 25 24 2 0 M END
2,399
-1.526092
5.732017
0.171372
-5.140231
-2.236776
2.903455
-29,515.936355
1,794
CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
RDKit 3D 26 30 0 0 0 0 0 0 0 0999 V2000 2.6821 0.6829 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.0495 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -1.3263 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -2.1601 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -1.5367 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -0.3074 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.7345 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 1.9463 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 0.0574 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 -0.6256 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -0.0134 -3.7056 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8275 1.0940 -2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 2.0043 -3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9821 3.0223 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 3.1251 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0195 2.2188 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 1.1785 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 -2.8644 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 -3.1548 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -4.4945 -1.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 -5.1217 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 -6.4653 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -6.8146 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -5.8459 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -4.5139 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -4.1269 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 2 0 6 7 1 0 7 2 1 0 8 7 2 0 9 17 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 12 1 0 12 17 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 16 1 0 18 19 2 0 18 5 1 0 20 19 1 0 21 26 2 0 21 20 1 0 22 21 1 0 23 24 1 0 23 22 2 0 24 25 2 0 25 26 1 0 26 18 1 0 M END
2,400
4.328385
-2.39099
-2.443511
-5.096692
-2.171469
2.925224
-30,585.758535
1,795
O=C1NC(=O)C(c2cn(CC[C@@H]3CCCCN3)c3ccccc23)=C1c1c[nH]c2ccccc12
RDKit 3D 33 38 0 0 1 0 0 0 0 0999 V2000 -0.3882 1.0835 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 1.9866 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 1.2841 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -0.0075 1.4384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.9325 0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2823 -0.2920 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -2.2986 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -2.2412 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -3.5083 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 -3.8575 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -5.1665 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -5.6701 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -6.8872 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -7.0087 -2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -5.9401 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -4.7247 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -4.6044 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -5.8349 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 -5.3363 2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9940 -6.4330 3.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 -6.3982 4.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -7.5593 3.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -7.2830 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -8.0781 1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -4.0341 2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 -3.3282 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 -2.1480 1.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 -2.0476 3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7848 -1.0218 3.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7901 -1.1840 5.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 -2.3415 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 -3.3584 5.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -3.2252 3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 1 1 0 6 5 1 0 5 7 1 6 8 9 1 0 8 7 1 0 9 10 1 0 11 10 2 0 11 18 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 9 1 0 18 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 20 1 0 23 22 1 0 24 23 2 0 25 19 1 0 25 33 1 0 26 27 1 0 26 25 2 0 27 28 1 0 28 33 2 0 28 29 1 0 29 30 2 0 30 31 1 0 32 31 2 0 33 32 1 0 M END
2,401
-2.080839
5.933959
-2.249783
-4.998731
-2.152421
2.846311
-38,477.554028
1,801
O=C1C(Cl)=C[C](Cl)C=C1SC1=C[C](Cl)C=C(Cl)C1=O
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 -2.5045 0.3572 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -0.4763 -0.7538 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0460 -1.4549 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.6223 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 -0.7615 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 0.1997 -2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 1.2878 -3.6420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.8471 -2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.8084 -0.1264 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -4.2435 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -4.6607 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -5.8222 -0.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9461 -6.5932 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -6.1824 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -5.0096 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -4.6891 2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -7.1982 3.1389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -6.3423 -0.9541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.2787 -0.0638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 5 1 0 6 1 2 0 7 6 1 0 8 5 2 0 9 10 1 0 10 15 1 0 11 12 1 0 11 10 2 0 12 18 1 0 12 13 1 0 13 14 2 0 14 17 1 0 15 14 1 0 15 16 2 0 M RAD 2 2 2 12 2 M END
2,407
-7.144362
-0.711424
-0.585395
1.932008
5.757929
3.825921
-77,528.555437
1,802
O=C1c2cc(Cl)ccc2N=C2N(c3ccccc3)CC[C@]12O
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 2.8086 1.1679 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -0.0106 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -1.0892 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -0.5918 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -1.2712 -0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.5728 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 0.7593 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 1.3533 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 0.6441 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -0.6641 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -1.2623 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 1.3853 0.3605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 1.5112 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 2.5396 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 0.9273 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5212 1.4867 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -2.4255 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -3.5105 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -4.8075 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -5.0551 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -3.9790 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -2.6749 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 15 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 9 12 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 13 14 2 0 15 16 1 6 15 1 1 0 15 13 1 0 17 18 2 0 17 3 1 0 19 18 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 17 1 0 M END
2,408
3.057182
-2.714254
-1.123409
-5.733439
-2.277593
3.455846
-37,436.900346
1,804
Cc1cccc([C@]23SCCN2C(=O)c2ccccc23)c1
RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 2.0086 -0.6055 -2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.5303 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 0.6317 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 0.6801 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 -0.4273 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -1.6032 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -1.6409 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -2.8618 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0116 -3.7263 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -3.3910 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -4.4084 3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -5.7269 2.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 -6.0544 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -5.0367 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -5.1080 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -6.0852 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 -3.7819 -1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8337 -3.4645 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -3.1926 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -2.4474 0.3540 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 6 1 6 8 20 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 15 1 0 17 8 1 0 18 19 1 0 18 17 1 0 19 20 1 0 M END
2,413
-1.093128
2.107484
0.589925
-6.051812
-1.319752
4.73206
-32,246.404776
1,805
COC(=O)[C@@H]1CS[C@]2(c3ccccc3)c3ccccc3C(=O)N12
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5046 -0.2665 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 0.3251 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 0.6105 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 0.2951 -1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 1.3213 0.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5787 1.3635 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 2.6679 2.7873 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 3.3885 1.2101 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5888 2.7094 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 3.5506 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 3.1829 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 4.9197 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 6.1334 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 7.2930 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 7.2215 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 5.9967 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.8428 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 3.1587 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5703 3.2911 2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 3.1671 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5949 2.8958 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8325 2.7547 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 2.8922 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 5 3 1 6 4 3 2 0 5 6 1 0 6 7 1 0 8 18 1 1 8 7 1 0 9 5 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 2 0 12 17 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 8 1 0 17 16 1 0 18 19 2 0 20 19 1 0 21 20 2 0 22 23 2 0 22 21 1 0 23 18 1 0 M END
2,414
0.65218
1.02307
1.797159
-6.185148
-1.450367
4.734781
-37,376.999273
1,806
COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 0.8641 -0.6377 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -0.2955 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 0.9264 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 0.7304 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -0.6471 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -1.2897 -0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -2.6524 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -3.0060 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -3.6650 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -4.8869 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -5.9050 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -5.7051 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -4.5080 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -3.4880 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -6.9871 2.4396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -1.1321 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -0.2251 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 1.1533 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 1.6453 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 1.9259 0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 3.3272 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 2.2665 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 3.0774 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 4.0134 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 2.7188 2.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 1.7157 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.8849 3.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 1.7061 4.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 2.6060 4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 3.5220 3.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 4 19 2 0 5 4 1 0 5 16 2 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 14 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 14 13 2 0 16 17 1 0 17 18 2 0 18 20 1 0 19 18 1 0 20 21 1 0 22 3 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 29 28 1 0 30 29 1 0 M END
2,415
-1.431205
0.164195
0.843065
-5.594661
-1.776903
3.817757
-47,916.589671
1,807
CC1(C)CCC(C)(C)c2cc([C@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 1.9117 -0.6662 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.2953 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -1.5744 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -2.1921 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 -1.2594 2.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 0.1775 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 0.6152 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 1.9434 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 2.8449 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.4304 3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 1.1052 3.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 3.4132 4.5364 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9651 4.2119 4.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 5.4108 4.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 3.4810 4.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 3.9113 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 2.9445 3.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7273 3.2303 3.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1619 4.5385 4.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 5.5201 4.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 5.2211 4.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6314 4.8044 3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 4.0683 3.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0983 5.9372 4.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 1.6833 3.5883 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 4.3415 4.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -1.8229 4.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -1.2594 2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 0.4190 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 28 1 0 5 27 1 0 6 5 1 0 6 11 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 26 1 6 13 12 1 0 13 14 2 0 15 13 1 0 16 15 1 0 16 21 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 19 1 0 22 24 1 0 23 22 2 0 25 17 1 0 29 2 1 0 M END
2,418
-2.553517
-1.584316
0.449328
-6.487194
-1.733365
4.753829
-36,670.888275
1,808
COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.5858 -0.4294 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -1.4945 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -1.8053 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -1.1259 2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -1.5073 3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 -2.5615 2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -3.2347 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -2.8811 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -3.6287 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -2.8889 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -3.8924 -2.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -4.7841 -2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -5.4366 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.4508 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -4.2251 -2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -5.3006 -3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -4.8335 -3.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -4.1131 -4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -3.8867 -5.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 -3.6570 -4.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 -3.3832 -3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 -3.0439 -3.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -1.7611 -2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 -1.0033 -2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -2.1146 -2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -4.6479 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -5.0715 -2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.6257 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 14 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 15 12 1 0 16 15 1 0 17 16 1 0 17 27 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 21 1 0 21 25 1 0 21 26 1 0 22 21 1 0 22 23 1 0 24 23 1 0 24 25 1 0 26 27 1 0 27 28 2 0 M END
2,419
-3.459636
2.979506
1.118709
-5.055875
-0.634025
4.42185
-33,930.925178
1,809
C[C@H]([N][O])c1ccc([C@@H](C)[N][O])cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.1385 -0.0529 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.0927 0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7978 1.0967 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 2.4580 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 3.3708 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 2.9545 -3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 1.5932 -3.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.6804 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 3.9585 -4.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8590 4.1058 -4.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 3.4546 -5.4980 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8279 4.2524 -5.9229 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3695 0.5952 1.2312 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1715 -0.2036 1.6551 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 1 2 13 1 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 6 1 0 9 10 1 6 11 9 1 0 12 11 1 0 13 14 1 0 M RAD 4 11 2 12 2 13 2 14 2 M END
2,420
-0.002868
0.003088
0.000912
-5.978341
-2.405486
3.572855
-17,635.063628
1,810
COC(=O)CN([N][O])c1ccc(N(CC(=O)OC)[N][O])cc1
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 8.2654 0.5533 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 1.3042 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 1.6764 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 1.4904 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 2.4653 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 2.1677 -0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 3.0804 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 2.6225 -2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 3.5061 -3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 4.8617 -3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 5.3176 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 4.4332 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 5.7577 -4.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 7.0718 -4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 7.0089 -5.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 5.9969 -6.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 8.2553 -6.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 8.3446 -7.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 5.2502 -4.8081 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4234 5.9987 -5.6271 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4389 0.9187 -0.8398 N 0 0 0 0 0 2 0 0 0 0 0 0 5.1596 0.1532 -0.2105 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 6 21 1 0 6 5 1 0 7 12 2 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 13 1 0 20 19 1 0 21 22 1 0 M RAD 4 19 2 20 2 21 2 22 2 M END
2,421
2.654322
5.03067
-1.102619
-6.389233
-1.847653
4.54158
-30,909.674359
1,811
CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 1.1714 0.2349 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -0.2141 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -0.3567 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 0.6871 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.0357 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 2.5578 1.7193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 1.4965 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 0.3295 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -0.8744 2.6097 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -0.8593 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 0.1919 4.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 1.3776 3.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 2.4589 4.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.3906 5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 3.6923 6.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 4.3285 6.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 5.5033 7.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 6.0604 8.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 5.4366 8.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 4.2621 7.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 -2.0373 4.5727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -3.2029 4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -4.4485 4.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -5.6979 4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -5.5701 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 8 1 0 5 4 1 0 5 6 2 0 6 7 1 0 7 12 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 21 1 0 12 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 22 21 1 0 22 23 1 0 24 25 1 0 24 23 1 0 M END
2,422
0.212024
-0.880623
0.249721
-4.985126
-0.043538
4.941588
-30,045.071563
1,813
Cc1cc2c(CC[C@@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 5.5113 0.0126 3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 0.0525 2.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 -0.9656 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -0.3810 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -0.9083 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 -0.0052 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 1.3841 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 1.9221 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 1.0253 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 1.2559 1.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6665 -2.4000 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 -3.0757 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 -4.5902 -1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4487 -5.2890 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -4.7898 -3.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -5.3741 -4.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -6.9079 -4.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 -5.0128 -3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -4.7121 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8425 -4.8449 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5333 -5.9798 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2037 -6.7971 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7430 -6.1122 -2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -7.2721 -2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6538 -7.4463 -3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0229 -6.4620 -4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2539 -5.3033 -4.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1153 -5.1267 -3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 9 2 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 9 10 1 0 10 2 1 0 11 5 1 0 12 11 1 0 13 12 1 6 14 13 1 0 15 14 1 0 16 18 1 0 16 15 1 0 17 16 1 0 19 16 1 0 20 21 1 0 20 13 1 0 21 22 2 0 23 24 2 0 23 21 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 28 2 0 28 23 1 0 M END
2,424
-0.849921
1.757679
0.163228
-5.181048
-1.153763
4.027285
-32,452.629408
1,814
Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3800 0.8632 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.5929 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -0.2944 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -0.9009 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -0.6310 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.2461 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.4778 3.2389 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.4958 -0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.4761 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -1.0243 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -1.9266 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -3.2123 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -3.7011 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -5.0858 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -5.6485 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -4.8249 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -3.4682 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -2.8668 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -5.4629 -0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -7.0138 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 7 1 0 6 5 1 0 8 9 1 0 8 3 1 0 9 18 1 0 10 9 2 0 10 11 1 0 11 12 2 0 13 12 1 0 13 14 2 0 15 14 1 0 15 20 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 16 1 0 M END
2,426
-3.399698
-1.642558
-1.684453
-5.499421
-1.262608
4.236813
-92,202.377244
1,815
Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0755 0.2946 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 0.0214 -0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.1785 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -1.1455 -0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 0.1698 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 0.9232 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 2.2604 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 2.8855 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 2.1431 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 0.7771 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 2.9080 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 4.1854 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 4.7609 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 4.2144 0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 2.2805 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6193 2.7431 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6140 1.8194 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9514 2.1877 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 3.4564 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3505 4.3610 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 4.0279 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2855 0.9016 -0.9460 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 1 0 4 3 2 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 14 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 16 1 0 15 11 1 0 16 21 2 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 18 1 0 M END
2,427
-5.111239
-1.505618
-0.054049
-5.668132
-1.662616
4.005516
-94,276.548406
1,816
Brc1cccc(Nc2ncnc3cc4nc[nH]c4cc23)c1
RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 1.7668 3.5376 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 2.3309 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.3284 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 1.5555 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 2.7837 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 3.7880 -1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 3.0855 -3.7420 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 0.1070 0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.9405 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -2.1437 0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -3.2080 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -3.1946 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -1.9642 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3229 -1.9143 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 -0.6902 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 0.4924 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 0.4893 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 -0.7539 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 1.4990 0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3642 0.9084 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3111 -0.3791 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 8 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 9 10 2 0 9 8 1 0 11 10 1 0 12 13 1 0 12 11 2 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 19 1 0 16 17 2 0 18 9 1 0 18 17 1 0 20 19 1 0 21 15 1 0 21 20 2 0 M END
2,428
-0.962276
5.723789
2.192208
-5.823236
-1.798673
4.024564
-93,206.565156
1,817
CC1(C)N=C(N)[N][C](N)N1OCCCOc1ccc(Br)cc1
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 -1.9021 2.7046 3.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 2.5320 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 3.5104 2.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 3.9892 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 3.6838 -0.1772 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4412 3.0621 0.1795 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1398 2.8153 1.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 1.8785 1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 2.5526 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 1.4880 2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 2.0592 2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 2.9693 1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 3.5680 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 4.8471 2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 5.4810 2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 4.8187 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 3.5427 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 2.9175 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3082 5.6819 2.9007 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 2.7296 -0.7425 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 4.9328 0.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.1049 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 6 1 0 5 4 1 0 6 20 1 0 6 7 1 0 7 8 1 0 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 11 1 0 13 14 2 0 14 15 1 0 16 15 2 0 16 19 1 0 17 16 1 0 18 17 2 0 18 13 1 0 21 4 1 0 22 2 1 0 M RAD 2 5 2 6 2 M END
2,429
0.798681
-3.074507
-0.639068
-5.417787
-0.565997
4.85179
-96,425.350159
1,819
Brc1c(N[C]2[N]CCN2)ccc2nccnc12
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 0.0008 -0.5144 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 0.5190 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 1.8034 0.5936 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6972 1.6355 -0.3920 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7080 0.3701 -1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 2.5756 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 3.9085 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 4.6807 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 6.0443 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 6.7837 -1.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 8.0411 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 8.6204 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 7.9315 0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 6.6284 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 5.8309 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 4.5162 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 3.9067 -2.7958 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 7 1 0 7 16 2 0 8 9 2 0 8 7 1 0 9 14 1 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 13 1 0 14 15 2 0 16 15 1 0 17 8 1 0 M RAD 2 3 2 4 2 M END
2,435
0.172291
-2.812525
0.049568
-5.842284
-1.951056
3.891228
-89,058.074258
1,821
CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 0.1375 0.0890 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 0.3673 -0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.8357 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -1.6638 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.8316 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 0.4779 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.2087 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -0.6642 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -1.1968 -3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -0.9340 -3.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -0.2132 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -0.0184 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 0.7044 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 1.1878 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 0.9774 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 0.2741 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 1.8952 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 2 1 0 8 5 1 0 8 12 1 0 9 10 1 0 9 8 2 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 17 1 0 15 14 1 0 16 15 2 0 M END
2,438
-0.503804
-1.580654
-2.49
-5.164721
-0.117009
5.047712
-19,838.009738
1,824
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.1612 -0.4382 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -0.6875 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 0.5734 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.2345 2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 2.5781 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 3.2265 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 2.5444 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 1.1986 4.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 0.5039 3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -0.8183 3.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 0.2638 5.6494 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 5.0812 2.6405 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -1.3549 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -2.6873 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -3.7505 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -4.0229 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -2.7282 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.6722 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 11 1 0 9 10 1 0 9 8 2 0 12 6 1 0 13 2 1 0 13 18 1 0 14 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 0 M END
2,442
-1.35051
-2.909969
-2.516394
-5.610988
-0.555112
5.055875
-157,902.394504
1,831
[O][N]OC(Br)(CO)CO
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.9669 0.0827 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.5473 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 0.0770 -2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.4827 -2.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.6970 -2.0891 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8582 -3.8208 -1.8855 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8732 -1.9125 -0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -0.2551 -1.3167 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.4461 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 7 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 7 1 0 8 2 1 0 M RAD 2 5 2 6 2 M END
2,450
1.573133
-0.406461
-1.702139
-7.439593
-3.208222
4.23137
-82,922.182654
1,833
CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@](O)(C(=O)OC)C1)[C@H]32
RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 4.7955 1.3506 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 0.9433 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 0.1092 -2.3248 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1633 -1.2241 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -2.1698 -1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -2.3644 -3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -1.0800 -4.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -0.2854 -3.8199 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9569 0.9316 -4.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 1.1445 -5.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 0.1038 -6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -1.2394 -5.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 2.4640 -6.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 2.9931 -5.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 2.0221 -4.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 2.1983 -3.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3791 0.9009 -2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9589 2.4774 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7348 1.6431 -3.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2872 3.7671 -3.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6528 4.1202 -3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 3.2387 -2.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 4.2728 -5.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 5.0103 -6.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 4.5224 -7.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 3.2474 -7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3232 6.7793 -6.8717 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 17 1 0 3 2 1 1 3 4 1 0 5 4 1 0 6 5 1 0 7 12 1 0 8 7 1 1 7 6 1 0 8 3 1 0 9 15 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 1 0 13 10 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 18 1 0 16 22 1 1 16 17 1 0 18 20 1 0 19 18 2 0 21 20 1 0 23 14 1 0 24 23 2 0 25 26 2 0 25 24 1 0 26 13 1 0 27 24 1 0 M END
2,452
0.720912
-1.797284
1.611035
-5.398739
-0.448988
4.949751
-101,344.933764
1,835
Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.0693 0.3793 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.1564 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 1.0946 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 0.2809 -0.3315 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -1.2743 -0.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -1.1300 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 2.5639 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 3.0061 -2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 3.3476 -0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 4.7506 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 5.5968 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 6.9747 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 7.5169 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 6.6806 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 5.3090 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 8.9301 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 9.8883 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 11.0913 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 10.7615 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 9.4638 0.9523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 11.6805 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 12.9525 1.6363 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 11.6504 2.4735 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 11.3619 3.0239 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 9.6552 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 8.5662 -2.6723 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 9.4863 -3.3870 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 10.7216 -2.9911 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 5 4 1 0 6 5 2 0 7 3 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 15 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 16 1 0 13 14 2 0 15 14 1 0 16 20 1 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 23 1 0 21 24 1 0 22 21 1 0 25 17 1 0 26 25 1 0 27 25 1 0 28 25 1 0 M END
2,455
0.703623
-0.262579
-0.127105
-6.59604
-2.617735
3.978304
-52,332.939578
1,836
c1ccc2nc([C]3[N]CCN3)ccc2c1
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -1.2018 0.0740 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -1.2007 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.7965 0.0514 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0399 0.4924 0.0223 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1866 1.1113 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 1.3184 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 2.6202 -0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 3.4129 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 4.8109 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 5.6451 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 5.1214 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 3.7688 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 2.8833 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 1.4794 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 0.6939 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 4 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 6 1 0 M RAD 2 3 2 4 2 M END
2,457
0.340346
1.530941
-0.770064
-5.714391
-1.64901
4.065381
-17,093.180242
1,837
C=CC(C)(C)[C@@]1(CCC=C(C)C)C(=O)Nc2ccccc2C1=O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 0.5906 4.5844 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 5.2478 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 4.8556 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 3.7048 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 4.0812 -2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 5.1862 -3.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2924 4.9123 -3.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 3.7647 -3.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 6.0474 -2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 5.8548 -3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 6.9087 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 8.1748 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 8.3851 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 7.3212 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 7.5093 -2.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 6.5538 -2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 6.8434 -2.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 5.1972 -4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 5.2315 -5.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 3.9389 -5.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 6.4650 -5.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 6.5599 -6.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 6.4289 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 23 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 18 1 0 6 7 1 0 6 16 1 0 6 5 1 1 7 9 1 0 8 7 2 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 13 1 0 16 15 1 0 16 17 2 0 19 18 1 0 20 18 1 0 21 18 1 0 22 21 2 0 M END
2,458
-2.076576
2.562213
0.014372
-6.149773
-1.749692
4.400081
-26,731.676255
1,838
CC(C)(S)C(=O)N[C@@H](CS)C(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.5461 -1.2458 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -0.3633 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -0.7496 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 1.1107 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 1.6730 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 1.7414 -1.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 3.0154 -1.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5916 2.8791 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 2.0613 -4.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 4.0253 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 4.9477 -2.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 3.8354 -1.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -0.5094 -0.7789 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 5 2 0 6 4 1 0 7 6 1 0 7 8 1 6 9 8 1 0 10 12 1 0 10 7 1 0 11 10 2 0 13 2 1 0 M END
2,459
0.784828
-4.3601
1.155182
-6.974278
-0.500689
6.473589
-36,773.337751
1,840
CCCC[C@H]1C(=O)NC(=O)N(C2CCCCC2)C1=O
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 5.8549 -2.4849 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.2632 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 0.0608 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 1.2755 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 2.6554 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6727 3.7432 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 3.9506 -2.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 4.4552 -0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 4.3985 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 5.0902 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 3.5508 1.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 2.8170 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 2.2627 1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 3.4944 2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 4.7842 3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 5.7924 3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 5.0984 4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 3.9895 3.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 2.9500 3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 5 4 1 1 4 3 1 0 5 12 1 0 6 5 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 14 1 0 12 13 2 0 12 11 1 0 14 19 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 0 19 18 1 0 M END
2,461
-0.54975
-1.119374
0.722795
-7.137546
-1.270772
5.866775
-24,000.000805
1,841
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1
RDKit 3D 31 35 0 0 1 0 0 0 0 0999 V2000 1.5475 0.8434 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.7112 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -0.6155 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -0.7754 0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9209 -2.0129 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -1.8630 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2874 -2.6592 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -1.6102 0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7197 -1.9170 -0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3161 -3.2604 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 -3.5470 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6001 -2.4023 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7515 -2.5915 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6886 -1.5063 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7291 -1.7096 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2972 -0.1667 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1529 0.0459 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1394 -1.0265 -1.0033 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7296 -0.7358 -0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0698 0.6188 -0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7079 0.8503 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -0.3077 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4168 -0.3300 0.6517 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2752 0.2251 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 0.3450 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -0.1483 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 1.6755 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 2.2081 3.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -0.3490 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8951 1.7570 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 -1.0208 -2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 6 5 4 1 0 5 6 1 0 6 7 1 6 8 7 1 6 9 19 1 0 9 10 1 1 9 8 1 0 11 12 1 0 11 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 14 1 0 17 16 2 0 18 31 1 6 18 17 1 0 18 12 1 0 18 19 1 0 20 30 1 1 19 20 1 6 20 21 1 0 22 29 1 6 22 21 1 0 22 8 1 0 22 23 1 0 23 6 1 0 23 25 1 1 24 4 1 0 24 23 1 0 25 27 1 0 25 26 2 0 27 28 1 0 M END
2,462
-5.769902
-1.356383
-3.383949
-6.239571
-1.417713
4.821857
-38,760.710011
1,843
C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O
RDKit 3D 28 32 0 0 1 0 0 0 0 0999 V2000 2.4998 0.0824 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 0.2468 1.7163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2729 1.2283 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 2.6731 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 3.2490 1.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7956 2.2989 2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 0.8554 2.3617 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6478 -0.0322 3.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.4873 3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -2.1004 2.0674 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1291 -1.1152 1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0421 -1.8463 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -3.1466 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -4.1920 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2364 -3.5191 2.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2265 -4.5218 2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -5.7341 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -5.2286 0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2192 -4.7569 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -4.9737 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2562 -4.6114 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 -3.9563 -1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2596 -3.6545 -2.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4316 -3.7443 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -4.1253 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -3.4208 2.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -5.0195 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 3.5510 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 1 13 12 1 0 13 14 1 0 14 27 1 1 14 15 1 0 15 16 1 0 15 26 1 1 17 16 1 0 18 14 1 0 18 17 1 0 19 25 1 0 18 19 1 1 20 19 2 0 21 22 1 0 21 20 1 0 22 24 1 0 23 22 2 0 24 25 2 0 5 28 1 6 M END
2,464
-2.964318
-2.337678
4.724516
-6.304878
-1.687106
4.617772
-33,630.12699
1,845
CCCCOc1ccc(CC(=O)NO)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9792 2.4972 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 2.3453 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 1.6964 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.5275 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 2.8281 0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 2.9356 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 4.2430 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 4.4584 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2435 3.3860 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 2.0899 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 1.8531 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6462 3.6231 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8046 3.7174 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8977 3.6824 -3.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6717 3.9432 -3.4859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8172 3.8537 -4.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 6 1 0 12 9 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 M END
2,466
-3.174525
-1.91329
2.90194
-6.128004
-0.394565
5.733439
-20,351.111595
1,846
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.5805 -6.8003 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -5.4270 -0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -4.7947 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -5.4194 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -4.6595 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -3.3060 3.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -2.7104 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -3.4417 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -1.3855 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.7243 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.5035 4.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.1092 4.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -2.1982 5.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -1.4452 6.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 0.0257 6.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 0.7161 7.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.1838 8.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.5949 7.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 3.0845 7.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.9462 7.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -5.1848 4.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -6.5629 4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 21 1 0 6 5 2 0 6 11 1 0 7 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 10 9 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 14 1 0 15 16 1 0 16 17 1 0 18 17 1 0 19 18 1 0 19 20 1 0 20 16 1 0 21 22 1 0 M END
2,467
-2.628035
-2.859932
-3.118583
-5.298057
-0.307489
4.990568
-27,713.574984
1,847
CCCC/N=C(\N)N=C(N)N
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6960 -0.0352 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 0.2261 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.9057 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 1.1939 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 2.0827 2.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 3.3681 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 3.9880 0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 4.3143 2.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 3.9673 4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 2.7028 4.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 4.9843 4.8765 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 2 0 6 8 1 0 7 6 1 0 8 9 2 0 9 10 1 0 9 11 1 0 M END
2,468
0.148539
0.876952
1.481943
-5.548401
0.424498
5.972899
-13,917.054171
1,849
CC(C)(C)NC[C@H](O)COc1ccccc1C#N
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 0.7684 2.0219 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.2182 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 0.7378 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 0.0063 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 2.1665 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 1.6358 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 2.7848 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8143 3.6162 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 2.7538 2.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 3.2159 3.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 4.5009 4.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 4.8654 5.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 3.9684 6.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 2.6878 6.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 2.3013 5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 0.9889 4.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 -0.0788 4.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 2.3013 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 2 3 1 0 4 2 1 0 5 6 1 0 6 7 1 0 7 18 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 3 0 M END
2,473
-3.076798
3.984839
-0.275374
-6.079023
-1.297983
4.78104
-21,917.501032
1,850
CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.6686 0.8234 -4.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 0.4530 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -0.6096 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.9717 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -1.9805 -0.9394 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -1.8723 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -2.4392 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -3.9061 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -4.0361 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -3.3653 -1.1914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0112 -4.2451 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -5.4565 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -3.5409 -2.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -4.0673 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3136 -3.5184 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4272 -4.0016 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2958 -5.0133 -4.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0361 -5.5343 -4.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -5.0674 -4.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 -5.6119 -4.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4768 -2.4331 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 5 1 0 10 9 1 0 11 12 2 0 10 11 1 1 13 11 1 0 14 15 2 0 14 13 1 0 15 21 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 20 19 1 0 M END
2,474
-0.790967
3.565309
0.394292
-5.771535
-0.02449
5.747045
-24,151.163116
1,851
Cc1ccc(Cl)c(OC[C@H](O)CNC(C)(C)C)c1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 0.9001 1.4414 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 2.1399 3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.4371 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 3.0555 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 3.3841 3.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 3.0963 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 2.4782 4.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 4.1767 4.1260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 3.3628 1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 3.1671 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 3.7391 -0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7850 3.7109 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 4.4861 -2.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 4.6490 -3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 5.3223 -4.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 3.2736 -4.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 5.5359 -3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 5.0965 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 8 1 0 5 6 2 0 7 6 1 0 9 4 1 0 10 9 1 0 11 18 1 1 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 14 1 0 M END
2,475
-2.090719
-1.660246
-1.057857
-5.869496
-0.253066
5.61643
-32,983.560619
1,854
CC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.9506 -0.7232 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -0.3137 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 0.6820 1.2601 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4189 2.0898 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 0.6689 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 -0.7287 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -1.6790 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -0.9021 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 0.0882 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -0.1539 -2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 1.3805 -0.9881 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 1.7575 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 2.9126 0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 0.9465 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 0.9527 2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 4 1 1 3 2 1 0 5 14 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 1 0 12 13 2 0 12 5 1 0 14 15 1 0 M END
2,479
-1.424131
0.051327
0.5867
-7.243671
-1.355127
5.888544
-19,753.757114
1,855
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 3.2361 0.7182 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.3731 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -0.4335 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -1.5592 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -2.9058 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -3.3426 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -4.3606 -2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 -4.8904 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -3.8341 -4.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -3.8840 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -3.8353 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -4.8588 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -4.7498 3.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -5.4525 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -6.1510 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -5.2714 4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -4.4586 5.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -4.3206 5.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -4.9952 5.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -5.8114 4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -5.9435 3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -4.8998 6.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 10 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 0 14 16 1 0 15 14 2 0 16 17 2 0 17 18 1 0 19 18 2 0 19 22 1 0 20 19 1 0 21 16 1 0 21 20 2 0 M END
2,480
-1.565664
1.948285
1.966538
-5.570171
-0.685727
4.884444
-26,230.56606
1,856
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8940 -0.1926 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 1.0340 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.1074 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 1.0682 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 1.1720 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8414 -0.1729 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -1.2121 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -0.1625 -1.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 0.9170 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 0.8237 -3.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 2.1164 -1.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 2.3545 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 3.4715 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 1.4739 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 1.6181 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 0.7461 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 0 5 14 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 1 0 12 13 2 0 12 5 1 0 15 14 1 0 15 16 2 0 M END
2,481
-0.27231
0.032122
0.655453
-7.262719
-1.265329
5.997389
-20,790.021374
1,857
CCCCOC(=O)c1ccc(N)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 4.8361 1.5954 3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.7240 2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7384 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -1.5945 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -2.9834 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -3.3555 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -2.5815 1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 -4.7938 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -5.6577 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -6.9980 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -7.5189 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3665 -6.6509 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1393 -5.3133 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -8.8700 2.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 8 1 0 7 6 2 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 14 1 0 12 11 2 0 13 12 1 0 M END
2,482
-1.008154
-2.704323
1.913947
-5.714391
-0.683006
5.031385
-17,236.543032
1,858
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0622 -0.2276 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 1.1101 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 2.1073 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 1.7708 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 0.4395 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -0.5866 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -2.0019 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -2.5587 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -4.0241 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -4.7432 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -4.6389 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -6.0627 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 -6.6771 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8260 -5.9067 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -4.5032 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 -3.9010 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0549 -6.4562 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -6.8576 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 2.7487 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 3.4533 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 9 1 0 8 7 2 0 9 10 2 0 11 12 2 0 11 9 1 0 12 18 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 11 1 0 17 14 1 0 19 4 1 0 20 3 1 0 M END
2,483
1.814118
3.8839
0.037481
-5.755208
-2.005479
3.749729
-25,984.789895
1,859
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 2.9051 -0.7616 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 0.2914 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 0.7660 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 1.5112 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -0.3259 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.8185 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -1.3850 -2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -1.4842 -3.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -0.9932 -3.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -0.4280 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.0735 -5.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -3.2659 -5.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -3.5853 -6.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -4.4022 -4.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -5.6431 -4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -6.7937 -5.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -7.9933 -5.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -8.0376 -5.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -6.8856 -4.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -6.9181 -4.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -5.8034 -3.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -4.6017 -3.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -4.5334 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -5.6668 -4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 1 0 2 1 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 8 1 0 12 11 1 0 12 14 1 0 13 12 1 0 15 14 1 0 15 24 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 M END
2,484
0.522217
0.509821
0.203042
-5.583776
-0.876207
4.70757
-25,782.056244
1,860
CCCC[C@@H](CC)CNC(=O)C[C@@H](C)OC(=O)CCC(=O)O
RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 6.2043 -0.3073 -8.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8947 0.4993 -7.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -0.0707 -5.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 0.7258 -4.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 0.3904 -3.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5574 1.2748 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 2.7837 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 -1.1002 -2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -2.0268 -3.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -2.4037 -3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 -3.0903 -4.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.9426 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9955 -2.5009 -1.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6243 -1.9313 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8173 -3.9342 -1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8341 -4.7212 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9380 -4.3119 -2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -6.1552 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8316 -6.3490 -3.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -7.7116 -3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 -8.5557 -2.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7111 -7.9415 -4.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 8 1 0 5 6 1 0 7 6 1 0 9 10 1 0 9 8 1 0 10 12 1 0 11 10 2 0 12 13 1 0 13 15 1 0 13 14 1 1 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 1 0 20 21 2 0 22 20 1 0 M END
2,486
-3.964345
7.083986
-0.526907
-6.898086
0.302046
7.200132
-28,792.200218
1,863
C[C@@H](/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 1.3017 -3.1444 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -2.0428 0.4216 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0418 -2.4741 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -3.6055 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -4.0208 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -3.1994 -3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -3.6547 -4.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -4.9201 -4.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -5.7301 -3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -5.2906 -2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -2.8704 -5.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.9731 -6.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -0.7455 -6.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.1762 -7.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -0.1464 -7.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -1.3636 -6.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -2.2880 -6.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 0.7479 -7.5107 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -1.2852 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -1.9849 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -2.9630 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -1.4124 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 -0.4359 1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 7 1 0 12 17 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 15 1 0 19 2 1 0 19 23 1 0 20 22 1 0 20 19 1 0 21 20 2 0 M END
2,491
-0.389137
1.713685
3.461175
-5.673574
-0.800015
4.873559
-29,741.844528
1,864
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 6.7699 0.8580 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 -0.5690 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -1.4681 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 -2.0734 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -3.2411 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 -1.3708 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -0.5593 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 -2.2957 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -1.7559 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 -2.5713 -4.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -3.9507 -4.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 -4.4940 -2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -3.6786 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 -4.8102 -5.4181 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1113 -4.8914 -5.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 -5.6654 -5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3849 -5.6941 -5.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8032 -4.9426 -6.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 -4.1742 -7.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5301 -4.1471 -6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 -6.4413 -4.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -6.1474 -5.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -6.1043 -4.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -5.8401 -5.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7569 -6.8363 -6.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -6.9091 -7.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 -7.1041 -6.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3513 -8.5354 -5.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -8.1228 -6.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -8.8783 -8.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -10.1614 -8.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -5.6782 -5.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 7 2 0 6 3 1 0 8 13 2 0 8 6 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 22 1 1 14 11 1 0 15 14 1 0 15 16 2 0 17 16 1 0 17 21 1 0 18 17 2 0 19 20 2 0 19 18 1 0 20 15 1 0 22 23 1 0 24 32 1 1 24 23 1 0 25 29 1 0 25 24 1 0 26 25 1 0 26 27 1 0 27 28 1 1 27 22 1 0 30 29 1 0 31 30 2 0 M END
2,494
1.795897
-2.004513
0.940123
-4.957914
-0.786409
4.171505
-37,165.809267
1,865
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O
RDKit 3D 24 23 0 0 1 0 0 0 0 0999 V2000 9.5770 -3.8058 -5.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -3.6070 -3.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3028 -2.5561 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6476 -2.9324 -2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 -1.8722 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 -1.6072 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 -2.8045 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 -2.4658 2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3450 -3.6502 3.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6431 -4.2120 3.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4059 -5.3400 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7018 -5.8956 5.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4607 -7.0426 6.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7435 -7.5643 7.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1256 -7.4142 8.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4297 -7.9300 8.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2809 -6.9074 9.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5281 -5.6073 8.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3807 -4.7771 8.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6287 -6.6420 10.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3072 -6.0383 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3592 -5.4322 11.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6494 -6.1675 13.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1925 -9.0175 9.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 24 1 1 17 20 1 0 17 18 1 6 19 18 1 0 20 21 1 0 21 23 1 0 22 21 2 0 M END
2,505
-3.041898
-2.550167
-0.528977
-6.563386
0.23946
6.802846
-29,008.376435
1,867
O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@]1(Cc1ccc(O)cc1)OO
RDKit 3D 34 38 0 0 1 0 0 0 0 0999 V2000 2.8371 2.0808 -3.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.3604 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 1.6471 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 0.6458 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.3716 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 1.0846 -3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.1584 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -1.5070 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -2.5744 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -3.8247 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -3.9407 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -2.8205 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.5616 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -0.6043 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -1.1852 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7651 -2.6870 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 -3.5747 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 -1.0296 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 -1.6889 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 -2.9753 2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 -3.5886 3.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 -2.9143 4.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -1.6269 4.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 -1.0289 3.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.4555 5.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6755 -0.5225 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 -0.6407 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -4.9661 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -4.7422 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -5.8027 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -7.1207 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -7.3651 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -6.3001 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -8.2039 -0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 2 0 15 26 1 0 15 14 1 0 15 18 1 1 16 12 1 0 16 15 1 0 17 16 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 25 1 0 23 22 1 0 24 23 2 0 27 26 1 0 28 33 1 0 28 10 1 0 29 28 2 0 30 31 2 0 30 29 1 0 31 32 1 0 32 33 2 0 34 31 1 0 M END
2,507
-3.553606
-0.784883
1.125807
-5.540238
-2.446304
3.093934
-42,005.65616