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
2,042
C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1
RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.9936 0.4489 -2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 0.7618 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -0.4840 -0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.2317 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -1.5501 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -0.3457 -1.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 0.3422 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -0.0240 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 0.7740 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 1.2279 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 1.8517 1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 2.2940 3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 2.1144 3.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 1.4891 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 1.0505 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -0.2263 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.4917 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 0.1316 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 0.7574 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 1.7513 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 2.1190 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 1.4953 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.5126 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -2.6452 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -3.7910 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -3.8236 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -2.7032 3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -1.5593 2.7417 C 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 3 16 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 2 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 23 1 0 17 16 1 0 17 22 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 21 1 0 21 22 2 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
2,760
-1.509976
-0.057725
-0.138147
-4.938866
-0.394565
4.544301
-30,397.858803
2,044
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 4.2791 0.3415 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.1669 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 0.7783 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 2.1329 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 3.0115 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 4.3276 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 4.8140 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 3.9912 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 2.6206 -2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.7053 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 2.0836 -4.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 0.3205 -3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -0.0784 -2.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -0.7780 -4.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.9237 -3.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.3751 -5.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 6.1588 -1.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 6.5305 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 5.3482 0.1526 O 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 2 0 6 5 1 0 6 19 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 12 1 0 10 9 1 0 11 10 2 0 12 13 2 0 13 3 1 0 14 15 2 0 14 12 1 0 16 14 1 0 17 7 1 0 17 18 1 0 18 19 1 0 M END
2,762
-2.795665
6.870509
7.759217
-6.31032
-2.185074
4.125246
-25,820.91765
2,047
c1ccc(C2CC2)c(OC[C]2[N]CCN2)c1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.1403 0.7053 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 2.0443 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 0.8767 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.8138 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 1.9572 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.8799 3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 0.6321 3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -0.5347 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -0.4434 2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -1.5332 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -2.8348 2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -3.8325 2.3688 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4652 -4.9900 1.8695 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1613 -5.6820 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -4.5803 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -3.5453 2.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 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 11 1 0 10 9 1 0 12 11 1 0 12 16 1 0 13 12 1 0 14 13 1 0 14 15 1 0 15 16 1 0 M RAD 2 12 2 13 2 M END
2,765
-1.478379
1.034086
0.28129
-5.907592
-0.035375
5.872217
-18,767.461623
2,050
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 1.9133 1.1825 -4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.7197 -4.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 2.4936 -5.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 2.4859 -3.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 2.7055 -3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 1.3850 -2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 1.5183 -2.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0271 2.2038 -3.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9006 3.1830 -3.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 3.1962 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 2.4294 -1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6628 3.9550 -4.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5251 3.7442 -5.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 2.7747 -6.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 2.0017 -5.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2899 4.5350 -6.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 5.1778 -7.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 0.1416 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -0.1894 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8418 -1.4440 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0191 -2.3718 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6918 -2.0804 -3.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -0.8207 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -3.5879 -1.5404 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 18 1 0 7 11 1 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 8 1 0 16 13 1 0 17 16 3 0 18 19 2 0 19 20 1 0 21 24 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 M END
2,771
-3.048289
-0.856531
1.803409
-5.891265
-1.502068
4.389196
-28,825.221706
2,051
CC(=O)N[C@@H]1SCCC1=O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.8971 0.2941 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 0.5612 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 1.0676 0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 0.2184 -1.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 0.3555 -0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5147 -0.4898 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.3950 -2.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 0.0394 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 1.5581 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 2.0798 -1.0935 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 5 4 1 6 4 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 9 10 1 0 10 5 1 0 M END
2,773
1.45788
-1.135714
-2.47742
-6.342974
-1.357848
4.985126
-22,788.335282
2,052
COc1cc(OC)c2ccc(=O)oc2c1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.7300 1.6506 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 0.2395 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.2579 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.6662 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -2.2880 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -1.5207 -3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -2.0810 -4.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 -1.2794 -5.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.1679 -5.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 0.9711 -6.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 0.6721 -4.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.1228 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 0.5270 -2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -3.6343 -2.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -4.4713 -1.7838 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 4 1 0 6 12 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 11 1 0 10 9 2 0 11 12 1 0 12 13 2 0 13 3 1 0 14 5 1 0 14 15 1 0 M END
2,775
-2.478161
-3.016042
4.62623
-5.877659
-1.436761
4.440898
-19,757.442911
2,053
CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.0152 1.1062 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.7642 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 0.4690 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 0.0574 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -1.0570 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.0529 0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 1.0111 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 -0.1012 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4314 -0.0664 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0879 1.1038 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 2.2247 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 2.1803 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4482 1.1904 0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 0.1132 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6255 -1.0622 1.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3111 -1.1665 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7605 -2.3304 1.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3421 -3.5506 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4451 -4.5465 2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9323 -5.7831 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2941 -6.0772 3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1696 -5.0806 2.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7189 -3.8255 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6827 -7.1197 3.7479 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 2 0 6 4 1 0 7 6 1 0 7 8 2 0 9 8 1 0 9 16 2 0 10 9 1 0 11 12 2 0 11 10 1 0 12 7 1 0 13 10 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 24 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 M END
2,776
-4.727777
4.294469
-1.229206
-5.673574
-1.659894
4.013679
-96,922.401167
2,056
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 7.0944 -4.9699 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -3.8087 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 -2.6484 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 -2.5772 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -1.3884 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -0.2696 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -0.3426 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -1.5177 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -1.4120 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -0.3587 -1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -2.5024 -2.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.4769 -3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -3.5733 -4.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 -4.9816 -3.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -5.1365 -3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -4.1055 -2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -2.6659 -2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -5.2733 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 -5.8798 -3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -5.3843 -3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -5.9736 -3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -7.0659 -2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -7.5630 -2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -6.9752 -2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 1.2446 2.0890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8076 -1.3252 2.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 26 1 0 6 5 2 0 6 25 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 12 17 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 19 1 0 18 15 1 0 19 24 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 23 2 0 M END
2,780
3.15599
-5.313843
1.292841
-5.518469
-0.587766
4.930703
-42,218.127511
2,057
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 1.5744 -1.3791 -4.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 -2.2404 -3.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -1.9398 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -1.5477 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -0.6593 -2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.9619 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 -0.7102 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 0.4793 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 0.2566 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 1.1679 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0092 0.6701 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -0.7105 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 -1.6346 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 -1.1265 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -1.7314 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -3.1552 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -3.8895 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -3.4456 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -4.1598 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -5.3326 3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -5.7965 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -5.0676 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -6.2381 4.6111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 1 0 6 7 1 0 7 15 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 2 0 20 23 1 0 21 20 1 0 22 17 1 0 22 21 2 0 M END
2,782
-0.780098
-1.783438
-2.407349
-5.970178
-0.544228
5.42595
-37,021.874598
2,058
CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.1048 0.4300 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.1572 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 -1.2475 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 1.2268 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 0.2839 1.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -0.0431 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 0.5757 2.8820 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4772 0.4634 3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 1.5062 2.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 1.3700 2.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 0.2027 3.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4079 -0.8231 3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 -0.7028 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -2.3109 4.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6742 0.0560 3.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7549 2.7177 2.4594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.9326 2.9041 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 6 1 0 6 7 1 0 7 17 1 6 7 8 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 15 1 0 11 12 2 0 12 14 1 0 13 12 1 0 16 10 1 0 M END
2,783
-1.963297
-1.656915
-1.0633
-5.659968
-0.326537
5.333431
-42,809.90685
2,059
CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1
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2,785
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N/C(=N\Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9533 -1.3743 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -2.5554 -2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -2.5817 -3.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -1.4502 -4.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -0.2806 -3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -0.2239 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 1.0694 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 1.8338 -1.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.3497 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 0.1822 -0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5243 2.1971 -1.4626 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 3.5492 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 4.9530 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 5.4229 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 5.7072 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 6.8872 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 6.6539 -2.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 5.3412 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 4.7182 -1.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -4.0624 -4.7764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 7 1 0 8 9 2 0 9 10 1 0 11 9 1 0 12 13 1 0 12 11 1 0 13 14 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 15 1 0 20 3 1 0 M END
2,790
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1.233128
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4.644983
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2,069
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 1.5361 -0.3975 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -0.5431 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.6161 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.0315 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 0.8826 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.2089 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 0.7193 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 0.5765 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 2.7527 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 3.5240 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 4.9232 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 5.5899 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 4.8467 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 3.4559 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 6.9550 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 5.6661 2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 5.5076 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 6.2170 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 6.0449 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 5.1281 3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 4.4037 3.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 4.6072 3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 4.8973 3.4898 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 7.4051 0.8218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 2 3 1 0 4 2 1 0 5 6 1 0 6 7 1 0 8 6 1 0 9 6 1 0 9 10 2 0 10 11 1 0 11 16 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 16 17 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 23 1 0 20 21 2 0 22 21 1 0 24 18 1 0 M END
2,799
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2,071
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.4797 -0.4564 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.2088 0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.4072 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 1.4686 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 1.2852 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 2.6079 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 2.4767 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 3.2123 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 4.5327 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 5.2206 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9835 4.5985 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 3.2856 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 2.5753 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 1.1607 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5810 1.0834 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 1.5025 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 2.1325 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 2.4159 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 2.0874 4.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5522 1.4844 4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 1.2118 3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 2.4606 5.5692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 7 1 0 6 5 1 0 7 17 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 1 0 16 21 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 21 20 2 0 M END
2,801
0.237813
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O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.3761 0.0486 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -1.2504 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -2.0721 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.4623 0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 -0.7194 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.6981 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 1.3625 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 0.6459 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 -0.7484 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -1.4184 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 1.3701 -2.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 2.5970 -2.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 0.7043 -2.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 1.4995 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 1.2215 0.8571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 2.7894 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 3.9599 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 5.1950 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 5.2809 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 4.1317 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.9016 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 1.4766 2.8529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 5 2 0 6 14 1 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 13 11 2 0 14 15 2 0 14 16 1 0 16 21 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 20 2 0 21 22 1 0 M CHG 2 11 1 12 -1 M END
2,802
0.59578
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0.092334
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4.3511
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2,073
Clc1cccc(Cl)c1N[C]1[N]CCN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.8239 -1.2732 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.4356 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.2806 0.3529 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4444 0.5338 -0.5671 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6462 0.1690 -1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.7687 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 2.8774 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 2.9747 -2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 4.0879 -3.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 5.1683 -2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 5.1336 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 4.0005 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 3.9787 1.0791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.6806 -3.7935 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 6 1 0 4 3 1 0 5 1 1 0 5 4 1 0 7 6 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 8 1 0 M RAD 2 3 2 4 2 M END
2,803
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1.816609
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4.702127
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2,074
Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.1677 -10.5990 12.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -9.0877 12.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -8.3418 11.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -8.6145 10.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -10.0574 10.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -10.8852 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -7.9222 9.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -7.4732 8.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -6.8530 7.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -6.3298 6.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9468 -7.4400 5.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -8.4404 5.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -9.4567 4.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -9.4851 3.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -8.4960 3.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -7.4821 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -5.3797 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -5.0185 6.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -4.1236 6.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -3.5809 5.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -3.9224 4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -4.8225 4.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -2.4477 4.6365 Cl 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 5 6 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 1 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 17 10 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 22 2 0 21 20 1 0 22 17 1 0 23 20 1 0 M END
2,805
2.041578
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0.833804
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2,075
COC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1
RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 1.2437 0.0839 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 0.1622 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.6843 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 1.0326 2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.8269 1.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9458 2.2258 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 3.3340 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 4.6362 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 4.8587 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 3.7777 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 2.4756 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 1.1568 -1.8223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 0.6644 2.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 0.7821 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 0.9563 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 -0.1103 4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -0.8295 4.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -0.6018 3.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 -1.7925 5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 -1.7842 6.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 -0.5963 6.1733 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 13 1 1 6 5 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 12 11 1 0 13 18 1 0 14 13 1 0 14 15 1 0 15 16 1 0 16 21 1 0 17 16 2 0 17 19 1 0 18 17 1 0 19 20 2 0 21 20 1 0 M END
2,806
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0.538293
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5.162
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2,076
O=C(O)CCC/C=C/C[C@@H]1[C@H](/C=C/[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@H]1O
RDKit 3D 29 30 0 0 1 0 0 0 0 0999 V2000 0.6812 1.1968 3.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 1.0230 3.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2772 0.3936 1.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2722 0.0949 1.7918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5819 0.0760 3.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3219 -1.1829 3.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -1.1178 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -1.1009 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -2.3314 -0.9422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7935 -2.5432 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -2.8355 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -4.1171 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -4.2847 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -5.5516 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -6.6681 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -6.4810 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -5.2198 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -5.7516 -0.5203 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.2301 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.8220 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.4701 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -0.3115 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 0.1204 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 1.5830 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 2.6142 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 2.5727 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 2.6790 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 2.3950 2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 2.2740 2.8656 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 4 5 1 0 5 1 1 0 5 6 1 1 4 7 1 1 8 7 2 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 18 1 0 16 15 1 0 17 16 2 0 9 19 1 6 3 20 1 1 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 2 29 1 6 M END
2,808
6.904065
0.438892
0.041729
-6.277667
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5.864053
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2,079
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0914 -0.7179 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -0.7195 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -1.7430 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -1.5439 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -2.7456 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -3.8820 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -3.4649 -0.0445 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -5.2131 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -5.6949 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -6.8678 1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -4.6447 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -3.6769 2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -2.7939 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.7110 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5283 -1.0564 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 -0.0339 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.3524 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -0.2944 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 -1.3144 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -2.1363 -1.8061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -6.1857 -0.3214 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 13 1 0 6 8 1 0 6 5 2 0 7 3 1 0 7 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 19 1 0 21 8 1 0 M END
2,811
-2.300648
4.208316
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4.484436
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2,082
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12
RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 2.8789 0.4979 -3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 1.2223 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 2.3097 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 2.4647 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 1.5468 -1.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 0.7589 -2.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 3.4482 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 2.9884 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 3.8704 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 5.2369 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 5.7182 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 4.8275 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 5.4654 -1.8754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 3.0453 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 2.9615 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 3.8108 -0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 4.6442 -0.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1634 4.3248 1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5777 5.5949 1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 5.9698 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 6.9947 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 6.2892 2.5213 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7763 6.1724 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 4.4506 0.9163 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 6.2221 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 7.2390 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 7.7369 2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 8.2051 3.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 8.4467 2.4192 O 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 14 1 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 7 1 0 12 11 2 0 13 12 1 0 14 16 1 0 15 14 2 0 17 16 1 1 17 20 1 0 17 18 1 0 18 19 1 0 19 22 1 0 20 19 1 0 21 20 2 0 22 27 1 6 23 22 1 0 23 25 1 0 18 24 1 6 24 23 1 0 26 23 1 0 27 28 2 0 29 27 1 0 M END
2,814
0.552228
-3.095222
1.369551
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5.338874
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2,083
Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 1.8352 -3.2103 0.5425 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -3.7898 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -2.7364 -1.7038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -2.5225 -3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -1.4951 -3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -3.5531 -3.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -3.2817 -4.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -4.4259 -5.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -5.4939 -4.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -4.9722 -3.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -5.8056 -3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -5.4016 -3.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -6.1471 -3.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -7.3224 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -7.7399 -2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -6.9848 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -7.5277 -2.2793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -2.0281 -5.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.9987 1.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -1.9040 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 1 19 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 9 1 0 8 7 1 0 9 10 2 0 10 6 1 0 10 11 1 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 15 2 0 18 7 1 0 M END
2,815
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0.906814
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5.71167
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2,084
O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 1.8603 0.8978 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 0.5306 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 0.7771 1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 0.7025 0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2537 0.4738 -0.9827 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 0.6990 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -0.2538 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 0.0546 -2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -1.4996 -1.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -1.5012 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -0.5126 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -0.6158 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.6668 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 -2.6359 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -2.5414 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -1.7725 4.4189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 2.0200 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.9463 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 3.0616 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 4.3168 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 4.4340 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 3.3086 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 3.6681 0.9478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 17 1 6 4 11 1 0 4 3 1 0 5 6 1 0 5 1 1 0 5 4 1 0 6 7 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 16 1 0 14 13 1 0 15 14 2 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 22 21 1 0 22 23 1 0 M END
2,816
-2.35532
0.510243
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-0.906139
5.455883
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2,085
Oc1ccc(Cl)c2cccnc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4363 0.6130 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 1.3697 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 0.7255 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 1.4056 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 0.7092 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -0.7020 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.4110 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -0.7092 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -1.4411 -0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.7971 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -2.7665 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 3.1685 0.0579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 12 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 10 1 1 0 11 7 1 0 M END
2,817
1.090285
-0.248599
0.007777
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4.361985
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2,086
CN1CCN([C]2Nc3cc(Cl)ccc3[N]c3ccccc32)CC1
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.2720 1.5492 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 1.6116 -0.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 0.3412 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -0.6390 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 0.0253 -2.7368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 1.2910 -3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.2245 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -0.7026 -3.6708 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2376 -0.1029 -4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 1.1866 -4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 2.0151 -4.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 1.6024 -6.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 0.3540 -6.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -0.6423 -5.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -1.8807 -6.2429 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4598 -2.9939 -5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 -3.0926 -4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -2.0113 -3.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -4.2637 -3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -5.3867 -3.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 -5.3398 -5.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -4.1553 -5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -6.8714 -2.9665 Cl 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 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 18 8 1 0 20 19 2 0 20 23 1 0 21 20 1 0 22 16 1 0 22 21 2 0 M RAD 2 8 2 15 2 M END
2,818
-4.100875
3.305262
3.263819
-4.42185
-1.730644
2.691206
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2,087
Clc1ccc2c(c1)N[C](N1CCNCC1)c1ccccc1[N]2
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 1.4432 -0.2677 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.3141 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -1.1635 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -2.5208 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -2.4427 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -1.6362 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.6620 -0.8753 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0437 -1.4277 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -2.6102 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -3.6103 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -3.4953 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -2.3558 -2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -1.1815 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.0628 -3.0514 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.7939 1.1982 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.5533 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.6051 -1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 2.8534 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 3.8465 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 3.5450 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 2.2376 -2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 5.4931 -1.0113 Cl 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 5 6 1 0 6 1 1 0 7 3 1 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 15 1 0 14 13 1 0 15 16 2 0 16 17 1 0 16 18 1 0 17 7 1 0 19 18 2 0 19 22 1 0 20 19 1 0 21 15 1 0 21 20 2 0 M RAD 2 7 2 14 2 M END
2,820
5.747205
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1.913665
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2.745629
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2,088
CCOC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 5.2831 -0.7400 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 0.3649 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 1.2691 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 0.9128 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -0.0966 1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 1.8841 2.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2115 2.1872 3.1261 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7593 2.9295 4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 4.4366 4.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 4.4115 2.5651 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1497 3.1601 2.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 2.8162 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 4.3721 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 3.1685 1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 3.4628 2.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 4.1363 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 4.5097 1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 4.3698 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 5.0853 3.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 5.3351 4.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 4.8712 5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 4.1565 5.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 3.9049 4.6611 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 2 0 6 4 1 6 6 7 1 0 7 8 1 1 9 8 1 0 10 9 1 1 11 10 1 0 11 7 1 0 12 11 1 0 13 14 1 0 13 10 1 0 14 6 1 0 14 15 1 1 16 15 1 0 16 18 1 0 17 16 2 0 18 23 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 M END
2,825
-0.867341
0.285144
0.333399
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4.299399
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2,089
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C
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2,826
0.212535
-0.676374
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-5.575613
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4.337495
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2,090
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341
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2,828
2.485684
-0.315712
1.40509
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0.274835
5.464046
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2,871
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2,873
5.882848
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CC1=C(SCCO)C(=O)c2ccccc2C1=O
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2,876
2.033279
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2,116
N[C@@](C(=O)O)(c1ccc(P(=O)(O)O)cc1)C1CC1
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2,878
1.731637
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5.730718
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2,117
Cc1ccc(O)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0253 0.0786 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.1052 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 1.3095 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 1.3351 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 0.1372 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -1.0808 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -1.0861 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.0889 -0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
2,879
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1.296374
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2,881
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5.97784
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2,890
2.739386
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2,895
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RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.7260 -1.0452 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -1.7008 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -2.4661 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -2.7616 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -1.6969 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2810 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.8817 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 2.2421 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 2.6597 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 2.0226 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 1.3367 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 0.4752 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 0.8303 1.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 13 1 0 8 9 1 0 8 7 1 0 10 9 1 0 10 11 1 0 12 1 1 0 12 11 1 0 M END
2,897
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CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.3287 -0.9218 2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -0.3296 2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 0.6253 3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -1.0438 1.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -0.7848 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 0.1855 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 0.2999 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5107 -0.5184 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 -1.4988 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -1.6277 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9422 -0.4014 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 0.7609 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7015 2.0302 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2451 3.2294 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7452 3.4322 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 2.1389 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9735 0.9505 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7147 -1.6814 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3908 -2.2074 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0845 -3.4138 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1039 -4.1168 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4271 -3.6330 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7367 -2.4273 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7492 -5.3557 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5939 -5.7330 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8488 -5.0583 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1451 -7.1077 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 18 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 14 1 0 15 14 1 0 15 16 1 0 17 12 1 0 17 16 1 0 18 23 2 0 19 20 2 0 19 18 1 0 20 21 1 0 21 22 2 0 23 22 1 0 24 21 1 0 24 25 1 0 25 26 2 0 27 25 1 0 M END
2,898
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NC1(C(=O)O)CCCC1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6016 -1.0890 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.3373 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.1725 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 0.4032 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -1.0631 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 0.7535 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 0.4236 2.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 1.4776 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 0.7649 -1.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 4 5 1 0 4 3 1 0 4 6 1 0 6 7 2 0 8 6 1 0 9 4 1 0 M END
2,901
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CC(C)C[C@@H]1NC(=O)CNC1=O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.8102 0.0676 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 0.2414 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.0191 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -0.6965 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.5196 -0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1941 -1.6242 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -2.7872 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.2422 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 0.0762 -3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 1.2018 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 2.3673 -2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.8185 -0.8097 N 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 1 6 6 7 2 0 6 5 1 0 8 6 1 0 9 8 1 0 9 10 1 0 10 12 1 0 11 10 2 0 12 5 1 0 M END
2,902
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CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1
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2,905
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O[C@@](CCN1CCCCC1)(c1ccccc1)C1CCCC1
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2,911
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0.100682
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NCCSSCCN
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2553 0.2743 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -0.6302 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -1.4556 -0.5932 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -2.5895 -2.3218 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -4.1766 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -5.0305 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -6.2451 -0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.9427 0.0454 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 7 1 0 8 1 1 0 M END
2,915
1.190661
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O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
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2,929
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3.265635
0.724655
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3.923882
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2,146
O=C(NO)N[C@@H](Cc1ccccc1)C(=O)O
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2,930
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1.075641
0.173259
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6.198754
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RDKit 3D 24 24 0 0 1 0 0 0 0 0999 V2000 -4.7890 2.8790 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 4.2689 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 4.9620 3.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 4.2547 3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 2.8675 3.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 2.1514 2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 0.6504 2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.2020 1.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8487 0.7970 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.3398 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.8324 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 2.6651 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0122 2.3667 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 0.9511 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 0.7145 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.6158 -3.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 1.7198 -4.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 0.9589 -5.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 2.6837 -4.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 4.1157 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 4.4811 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 4.9716 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -1.2625 1.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 6.3252 3.1471 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 24 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 20 1 0 12 11 1 0 12 13 1 6 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 22 1 0 21 20 2 0 8 23 1 1 M END
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RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.0168 0.0049 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -0.3023 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.5419 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 0.3667 -0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -1.8310 -1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -2.1921 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -2.7171 -2.8741 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -1.5729 -3.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -3.7786 -3.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 -3.3888 -2.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.2499 1.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5714 2.5301 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 3.3327 0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 2.7228 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 0.9832 2.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 7 10 1 0 7 6 1 0 8 7 2 0 9 7 2 0 11 15 1 6 12 13 2 0 12 11 1 0 14 12 1 0 M END
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RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 -0.2817 1.0439 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.7677 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 1.4151 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 1.1586 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 0.2488 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 0.0841 1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -0.4333 1.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -0.2561 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.9164 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 1.9390 -0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2902 2.6953 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 4.0075 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 4.2805 -0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0389 2.9734 0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 5.1887 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 5.1843 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 5.8116 2.1963 P 0 0 1 0 0 0 0 0 0 0 0 0 7.5267 7.2137 2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 4.7442 3.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7339 5.5914 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8442 4.5190 0.6004 P 0 0 1 0 0 0 0 0 0 0 0 0 10.8353 5.0675 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 3.8808 1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9837 3.2738 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 1.8689 0.6905 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 1.0527 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 1.2422 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 2.3992 1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 7 1 0 8 9 2 0 10 4 1 1 10 14 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 15 1 6 13 14 1 0 15 16 1 0 16 17 1 0 17 20 1 0 17 18 2 0 17 19 1 1 21 22 2 0 21 20 1 0 21 23 1 0 24 21 1 0 24 25 1 0 25 27 1 0 25 28 1 0 26 25 2 0 M END
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2,943
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6344 1.2087 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 1.2240 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.0168 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -1.1685 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -1.2495 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -0.0608 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -0.1114 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -2.3077 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 2.3432 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 4 1 0 9 2 1 0 M END
2,944
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CN1CCc2c[nH]c3c2C1=CC(=O)C3=O
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2,947
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RDKit 3D 25 29 0 0 1 0 0 0 0 0999 V2000 1.6084 -1.0730 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -0.0390 -0.3746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2315 1.2930 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 2.2665 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 1.5750 -2.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0298 0.4456 -1.6374 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0401 -0.5970 -1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7281 -1.4831 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -1.2882 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 0.0189 1.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9693 1.1679 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 2.0663 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 0.1152 2.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -0.2741 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.7029 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 1.8505 -3.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 2.2808 -5.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 3.4588 -5.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 4.0786 -5.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 3.4709 -4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 2.5963 -3.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9826 3.5428 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 5.1782 -6.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 5.2284 -6.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 4.1150 -6.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 10 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 1 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 10 9 1 0 10 11 1 0 10 13 1 1 11 12 3 0 6 14 1 6 15 14 1 0 16 15 1 0 16 21 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 1 0 21 5 1 0 21 22 1 1 23 19 1 0 24 25 1 0 24 23 2 0 25 18 1 0 M END
2,949
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RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9170 -0.8603 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -0.7102 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.6775 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -0.7849 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.9353 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -0.9799 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -1.1838 0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -0.4818 -0.0872 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 0.1330 -1.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.1405 1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.1406 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.7971 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -4.0815 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -4.7324 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 -4.0534 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -2.7691 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -6.0362 -0.4332 N 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 3 1 0 8 10 2 0 9 8 2 0 11 8 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 17 14 1 0 M END
2,955
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RDKit 3D 31 32 0 0 1 0 0 0 0 0999 V2000 2.5570 0.5193 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.2094 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6063 -1.2180 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -1.4298 -1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -2.2116 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -3.6167 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9866 -4.1726 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -4.4986 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -4.9883 -2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 -5.1541 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 -4.8246 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1795 -4.3354 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -4.3924 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -3.9484 2.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -5.5828 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -6.5881 1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -6.0390 2.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -7.7660 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -6.9661 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 1.1042 -1.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 2.3707 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 2.8678 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 3.1556 -2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 4.2973 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 4.3803 -3.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 5.4414 -3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 6.4304 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 6.3155 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 5.2785 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 7.2586 -0.5291 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 5.5130 -4.4222 F 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 5 1 1 6 13 1 0 7 6 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 15 13 1 0 15 16 1 0 16 19 1 0 16 17 1 0 18 16 1 0 20 21 1 0 20 2 1 0 21 22 2 0 23 24 1 0 23 21 1 0 24 29 2 0 25 26 2 0 25 24 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 31 26 1 0 M END
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3,015
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3,016
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2,209
CCO[PH]([S])(OCC)Oc1cc(C)nc(C(C)C)n1
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.6608 3.3023 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 2.4482 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 2.9621 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 2.3511 0.3569 P 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 3.2865 -0.9390 S 0 0 0 0 0 1 0 0 0 0 0 0 6.8521 2.2219 1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2449 2.4285 2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 2.2614 3.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 0.7984 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 -0.2528 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 -0.1713 0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 -1.2508 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3158 -2.3793 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -2.4480 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -1.3808 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 -3.7285 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1681 -1.1770 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4925 -2.2910 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1031 -1.2427 -0.8292 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 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 9 4 1 0 10 9 1 0 10 11 2 0 12 11 1 0 12 17 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 14 1 0 17 18 1 0 19 17 1 0 M RAD 1 5 2 M END
3,017
-1.541527
-2.896344
2.996564
-6.449098
-0.887091
5.562007
-42,034.611331
2,210
CCOC(=O)NC1=C(C2CC2)C(=O)C(NC(=O)OCC)=C(C2CC2)C1=O
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 9.1192 7.5155 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 7.7825 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 6.6524 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 6.6967 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 7.5733 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 5.5834 -1.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 4.4527 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7286 4.4003 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 3.0683 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 2.9254 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5030 1.8213 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 1.8689 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 3.2029 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 3.3504 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 0.6841 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -0.3712 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 0.5537 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2906 0.6857 -1.8046 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0725 -0.4082 -2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 -0.5852 -3.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 -1.2371 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1068 -2.4202 -3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3395 -3.5490 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 5.5659 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 5.7513 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3774 6.7175 -2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 11 12 2 0 11 9 1 0 12 15 1 0 13 12 1 0 13 7 1 0 14 13 2 0 15 16 1 0 15 17 1 0 16 17 1 0 18 11 1 0 19 21 1 0 19 18 1 0 20 19 2 0 22 23 1 0 22 21 1 0 24 8 1 0 25 26 1 0 25 24 1 0 26 24 1 0 M END
3,018
3.150444
-1.458704
1.360314
-6.345695
-3.137473
3.208222
-34,285.720697
2,211
NC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)O1
RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 3.7206 -9.6371 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -8.6437 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -7.3154 2.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0849 -7.0293 1.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5121 -8.0384 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -9.3713 0.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5221 -10.3467 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -10.4158 -0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -6.8944 1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -5.8788 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6669 -6.3958 -0.8029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6823 -7.5888 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -7.5178 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5029 -6.0601 0.9584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8233 -5.3546 1.3656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6969 -3.9454 1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -5.3442 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -4.4980 0.1594 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1250 -3.2478 -0.7354 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3035 -3.6233 -2.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6286 -4.4035 -2.3603 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7379 -5.5486 -1.3428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4377 -5.1319 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -6.2046 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -5.3815 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -3.4970 -2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -2.3909 -3.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -2.5426 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -8.3202 0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -6.6450 -1.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -6.2460 3.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 31 1 1 4 9 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 1 1 0 6 7 1 6 8 7 1 0 10 15 1 0 10 9 1 1 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 18 17 1 6 14 17 1 6 19 28 1 6 19 18 1 0 20 19 1 0 21 26 1 1 21 20 1 0 21 22 1 0 22 24 1 1 22 23 1 0 23 18 1 0 24 25 1 0 20 27 1 6 13 29 1 6 11 30 1 1 M END
3,021
2.645407
-0.323954
-2.491888
-5.801467
1.278935
7.080402
-43,093.175056
2,212
O=C(O)c1cccc2c1oc1c(C(=O)O)cccc12
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.0072 1.2838 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 1.6814 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.6948 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -0.6535 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -1.0853 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -0.0698 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -2.5159 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 -2.8349 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -3.4548 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -1.4877 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -0.6576 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 0.6922 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 1.6750 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.2724 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -0.0826 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.0947 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -2.5273 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -2.8483 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -3.4659 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 8 2 0 9 7 1 0 10 4 1 0 11 12 2 0 11 10 1 0 12 3 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 16 11 1 0 17 19 1 0 18 17 2 0 M END
3,022
-0.017907
7.665692
0.044836
-7.006932
-2.234055
4.772877
-24,883.616086
2,214
BrCBr
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.1568 0.0620 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 1.2805 -1.5036 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 0.0068 -0.0997 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 M END
3,024
-0.959894
-0.911923
1.003989
-7.869533
-1.406829
6.462704
-141,147.309457
2,215
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 2.0547 -1.1263 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 -0.7757 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.0035 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -1.6448 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -2.8639 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -2.7789 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 -1.6250 -1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7142 -1.6094 -1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1563 -0.3579 -2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2843 -0.2741 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0133 -1.4387 -3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6081 -2.6726 -3.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -2.7909 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -4.0293 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8438 -4.0174 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6774 -5.3391 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1199 -5.6255 -3.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7659 -6.1768 -0.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4160 -7.4729 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2097 -7.7203 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 -7.4933 1.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -8.6116 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -8.2862 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1890 -7.0551 2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1855 -8.0695 3.3224 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 1 0 6 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 16 14 1 0 16 18 1 0 17 16 2 0 19 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 1 0 M END
3,025
0.181495
-1.482056
4.223899
-5.907592
-1.346964
4.560628
-29,778.209168
2,218
CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@@]([O])(=O)O[C@@H]2[C@H]1OC(=O)CCC
RDKit 3D 32 35 0 0 1 0 0 0 0 0999 V2000 2.3153 -0.3878 8.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.2614 6.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -0.6676 5.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -1.5753 4.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -2.3803 3.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -1.5250 4.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -0.7674 4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 0.1015 5.4887 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 0.7739 5.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 0.7037 5.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8354 -0.1667 4.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 -0.9404 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -1.7558 2.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3838 -1.4711 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8836 -0.5188 3.3992 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2588 -0.0575 3.5254 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6898 1.1907 2.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7124 0.6008 1.6933 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2841 -0.5158 2.5690 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1180 -1.1249 3.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1809 -1.4287 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2402 -0.6046 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8181 0.6733 0.2337 P 0 0 1 0 0 0 0 0 0 0 0 0 12.9970 0.1006 -0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7251 1.4824 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0142 1.5465 0.1061 O 0 0 0 0 0 1 0 0 0 0 0 0 9.6387 2.0093 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9255 1.6413 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 0.5201 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 2.8497 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2152 3.5921 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 4.8194 -1.1761 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 7 1 0 6 4 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 2 0 14 15 1 0 16 15 1 6 15 11 1 0 17 16 1 0 18 19 1 0 18 17 1 0 19 20 1 0 20 16 1 0 19 21 1 6 22 21 1 0 23 24 2 0 23 22 1 0 23 25 1 0 18 25 1 1 26 23 1 0 17 27 1 6 28 27 1 0 29 28 2 0 30 28 1 0 31 30 1 0 32 31 1 0 M RAD 1 26 2 M END
3,029
-14.984417
0.93225
10.460165
-2.699369
0.666679
3.366048
-52,160.330899
2,219
COc1c(Cl)ccc(Cl)c1C(=O)O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.9056 -0.9289 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -0.2330 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.8161 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 2.0968 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 3.1842 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 2.9921 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 1.7167 2.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 0.5951 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -0.8063 2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -1.1411 3.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.6763 1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 1.6130 4.4663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 2.3426 -1.0116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 12 1 0 8 9 1 0 8 7 1 0 9 10 2 0 11 9 1 0 13 4 1 0 M END
3,030
-2.534659
2.467969
-2.853212
-7.042306
-1.771461
5.270845
-39,579.251094
2,220
N#Cc1c(Cl)cccc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2037 -0.6950 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.4048 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -0.7111 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 0.6977 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.3849 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.6973 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.1270 -0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 1.4072 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.9838 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 -1.6080 -0.0133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 3 0 M END
3,031
-4.799135
-2.746751
0.279271
-7.420545
-1.986431
5.434114
-33,842.068072
2,221
O=C(O)Cc1ccccc1[N]c1c(Cl)cccc1Cl
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6909 -1.1768 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 0.0907 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 0.9620 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 0.6048 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -0.6857 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -1.5430 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.0957 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -1.4863 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 -2.5752 3.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -0.5501 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 1.3770 1.3200 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8281 2.7279 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 3.6391 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 5.0238 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 5.6153 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 4.7891 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 3.4091 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 2.4352 1.1806 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 3.0108 1.5231 Cl 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 11 1 0 5 7 1 0 6 5 1 0 7 8 1 0 8 9 2 0 10 8 1 0 12 13 2 0 12 11 1 0 13 19 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 17 1 0 M RAD 1 11 2 M END
3,032
-2.667683
5.675105
-1.806249
-1.254445
2.857195
4.11164
-45,311.720607
2,223
C=C(NCc1ccc(Cl)cc1Cl)NC(=O)c1nc(Cl)c(N)nc1N
RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.9553 -0.4034 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -0.3803 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.6014 0.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 0.1485 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.2139 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 1.4763 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 2.4835 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 3.2531 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 3.0262 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 2.0100 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 4.5249 1.3905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 0.5094 -1.1062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -1.2654 -0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -2.4735 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -2.9736 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -3.1487 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -4.4208 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 -4.9956 -3.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -4.3557 -3.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -3.0916 -3.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -2.5335 -2.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 -2.2523 -4.0708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -4.9292 -4.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -5.0994 -1.8484 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 3 4 1 0 5 4 1 0 5 10 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 8 1 0 12 6 1 0 13 2 1 0 14 13 1 0 14 15 2 0 16 14 1 0 17 16 2 0 17 24 1 0 18 17 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 16 1 0 22 20 1 0 23 19 1 0 M END
3,034
0.718394
-2.473087
-0.090963
-5.474931
-1.480299
3.994631
-63,284.421417
2,225
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8630 0.8940 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 1.1055 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 0.6754 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 0.0361 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -0.1637 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 0.2670 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -0.0036 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -0.6326 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 0.0792 2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 -0.5825 3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -1.9739 3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -2.7091 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -2.0318 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3458 -2.8104 4.8123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.2006 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 0.7835 -0.8386 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 2.7392 0.3116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 1.5155 -2.2688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.9315 0.8879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 19 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 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 14 1 0 12 11 1 0 13 12 2 0 15 7 1 0 15 17 1 0 16 15 1 0 18 15 1 0 M END
3,036
0.15109
-0.970115
-0.36164
-6.71577
-1.477578
5.238192
-77,276.927955
2,229
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12
RDKit 3D 30 33 0 0 1 0 0 0 0 0999 V2000 5.1234 3.4967 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 2.7702 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 2.7867 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 1.8374 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 1.3107 0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 1.9049 1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 1.3875 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 0.2653 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -0.1808 -3.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5466 0.4966 -4.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 1.6132 -4.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 2.0457 -2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 3.4592 -2.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -0.6019 -1.0765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 3.6316 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 4.3683 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 3.5574 -1.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 4.3054 -1.9855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4611 5.4293 -3.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6439 4.6262 -3.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 3.6507 -3.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 2.6691 -3.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 5.3823 -4.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1966 6.5686 -4.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 7.0484 -2.9126 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 7.7726 -4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 6.1322 -3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 4.6175 -5.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 5.1756 -6.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 3.3958 -5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 2 0 8 14 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 12 7 1 0 15 3 1 0 15 16 2 0 17 15 1 0 18 17 1 6 19 25 1 1 19 18 1 0 20 19 1 0 20 21 1 0 21 18 1 0 22 21 2 0 23 24 1 0 23 20 1 0 24 27 1 0 24 25 1 0 26 24 1 0 28 30 1 0 23 28 1 1 29 28 2 0 M END
3,041
2.57427
0.488753
-0.41846
-6.674953
-1.496626
5.178327
-70,564.075044
2,230
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.2255 7.9381 3.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 6.7487 3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 5.4534 3.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 4.3716 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 4.3877 4.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 5.0921 3.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 4.8380 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 4.5056 1.9202 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3775 3.1951 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 2.3261 2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 2.9773 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 1.4761 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.0041 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1491 1.8631 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 3.3503 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 3.8065 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5202 3.5304 3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 2.9653 4.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5457 1.6738 5.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 1.8162 5.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7024 2.2261 3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0709 3.5138 3.3573 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 4 5 1 0 6 3 1 0 7 6 1 0 8 9 1 0 8 7 1 0 9 10 2 0 11 9 1 0 11 17 1 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 1 0 15 16 1 0 16 11 1 0 17 22 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 20 1 0 22 21 1 0 M END
3,042
0.350555
1.447667
-0.434082
-5.553844
0.3347
5.888544
-25,859.446693