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
4,888
COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 0.9620 -0.0862 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -0.0405 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -1.2111 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -1.0693 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -2.2130 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -3.4818 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -3.6373 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -2.4819 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -4.9826 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -6.0458 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -7.3152 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -7.5486 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -6.4960 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -5.2284 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -8.8074 0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -9.8935 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -11.0009 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -8.3983 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -8.2580 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.1891 -0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 1.3398 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 2.4988 -0.1830 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 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 9 1 0 9 14 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 15 1 0 12 13 2 0 14 13 1 0 16 15 2 0 17 16 2 0 18 11 1 0 19 18 1 0 20 21 2 0 20 4 1 0 21 22 2 0 M END
7,069
-0.373589
0.087789
-0.668188
-5.673574
-1.205464
4.468109
-27,954.85211
4,889
Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3111 -0.0885 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.1644 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 1.3338 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1668 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -1.0891 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -1.2488 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -2.5887 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 -2.7611 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -4.0175 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -5.1726 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -4.9899 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -3.7363 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -6.4368 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -4.1693 -1.7715 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 0.3043 -0.3921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 2.5822 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 16 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 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 10 1 0 14 9 1 0 15 4 1 0 M END
7,070
-0.740493
0.277043
0.928898
-5.175605
-0.468036
4.70757
-40,632.22953
4,890
Nc1ccc(-c2ccc(N)c(N)c2)cc1N
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3162 -0.1064 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 1.1436 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 1.2957 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 0.1492 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -1.0960 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -1.2604 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -2.6001 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -2.7603 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -4.0109 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -5.1473 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -4.9926 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -3.7451 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -6.4117 -0.6151 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -4.1584 -1.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 0.3194 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 2.5283 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 16 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 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 10 1 0 14 9 1 0 15 4 1 0 M END
7,071
-0.472283
0.045074
-0.504795
-4.568792
0.04898
4.617772
-18,631.876637
4,891
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.8759 0.3585 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.2828 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.4423 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 1.3700 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.1505 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -1.0267 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.9271 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3330 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -2.4279 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -3.6380 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -4.8026 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -4.7351 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -3.5152 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -6.0170 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -7.1930 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0307 -8.3569 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3120 -3.7087 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 2.6563 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 3.8293 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 4.9907 0.7342 O 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 18 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 11 1 0 14 15 2 0 15 16 2 0 17 10 1 0 18 19 2 0 19 20 2 0 M END
7,072
-0.098165
0.002463
-0.395011
-5.899428
-1.303425
4.596003
-23,861.964505
4,893
Oc1ccc(-c2ccccc2)cc1Cl
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4138 -0.1104 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -1.0860 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.9859 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.0898 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 1.0626 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 0.9650 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.1935 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 1.4387 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 1.5295 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 0.3936 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 -0.8497 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.9447 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 0.4350 -1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 3.1052 -0.4638 Cl 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 8 2 0 7 4 1 0 9 14 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 10 1 0 M END
7,074
-0.931781
-0.269702
0.136217
-5.877659
-0.745592
5.132067
-27,160.226994
4,897
COc1ccccc1NC(=O)CC(C)=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 2.9189 4.2792 -2.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 3.4958 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 2.2801 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 4.2971 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 3.9688 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 4.8791 -0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2758 2.6389 -0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 2.0336 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 2.7250 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8764 2.0247 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9123 0.6388 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 -0.0672 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 0.6218 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 0.0356 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -1.3719 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 14 13 1 0 15 14 1 0 M END
7,078
-2.528881
-1.544603
-0.914309
-5.47221
-0.903418
4.568792
-19,250.189767
4,898
COc1ccccc1NC(=O)CC(=O)c1ccccc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2989 -0.5248 -3.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -0.9753 -3.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.0956 -3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 1.2162 -3.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 2.0201 -3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 1.5103 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 0.1948 -2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -0.6176 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -1.9543 -2.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -2.6983 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -2.3072 -1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -4.1320 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -4.1343 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -4.1149 -0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -4.1220 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -3.8663 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -3.8441 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -4.0903 3.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -4.3439 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -4.3511 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 8 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 15 1 0 14 13 2 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 M END
7,079
-2.055972
0.057441
0.660626
-5.602824
-1.738808
3.864017
-24,467.691921
4,899
c1ccc2cc3cc4ccccc4cc3cc2c1
RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 -3.6195 1.1348 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 -0.2498 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 -1.1242 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.6800 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.5479 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -1.1025 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -1.9738 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.5246 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 -2.4032 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -1.9343 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.5494 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.3250 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.1194 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 0.7486 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 0.3030 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 1.1742 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 0.7250 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 1.6034 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 5 1 0 6 5 2 0 6 7 1 0 8 7 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 8 1 0 14 15 1 0 14 13 2 0 15 6 1 0 16 17 1 0 16 15 2 0 17 4 1 0 18 1 1 0 18 17 2 0 M END
7,080
0.000007
-0
0.000024
-4.854511
-2.076229
2.778282
-18,861.997159
4,900
Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8588 0.1084 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 0.0739 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.1108 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -1.1677 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -2.3614 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 -2.3352 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 -3.5085 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7803 -3.4578 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4248 -2.1642 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 -1.0093 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 -1.0449 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 0.1164 -0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 0.0702 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 1.2902 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 1.3105 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 2.5126 -0.2184 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8177 -2.1176 -0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6161 -4.7130 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 5 2 0 4 3 1 0 6 7 2 0 6 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 11 1 0 12 13 2 0 13 4 1 0 14 13 1 0 14 15 2 0 15 2 1 0 16 15 1 0 17 9 1 0 18 8 1 0 M END
7,081
-0.398708
-0.733985
2.06874
-4.898049
-1.357848
3.540201
-20,270.235046
4,901
FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.5031 0.9191 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -0.4513 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.3043 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -0.7986 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.5838 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 1.4353 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.1023 -0.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.5283 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -0.8647 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -1.9187 -0.5280 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.4235 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -0.6253 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 0.7496 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.3253 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 1.6550 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 0.9819 0.4607 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 2.5925 1.1027 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 2.3296 -1.0046 F 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 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 5 1 0 8 14 1 0 8 9 2 0 9 11 1 0 10 9 1 0 10 4 1 0 11 12 2 0 13 15 1 0 13 12 1 0 14 13 2 0 15 16 1 0 15 17 1 0 18 15 1 0 M END
7,082
2.528695
0.541203
0.414315
-5.319826
-0.941514
4.378312
-34,087.191058
4,903
CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.6379 1.3935 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -0.0412 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -0.4926 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.9404 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 -2.3304 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -3.2199 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -2.8072 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -1.4089 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -0.5084 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -3.7830 -3.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -5.1351 -3.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 -6.1963 -3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -7.4995 -3.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -7.8520 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -9.1467 -2.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -9.4923 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -10.2213 -3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -6.8069 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -5.4998 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -4.5413 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 6 20 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 11 1 0 10 7 1 0 11 19 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 17 15 1 0 19 18 1 0 19 20 1 0 M END
7,086
-0.368932
-0.15985
0.420944
-8.517164
-5.676295
2.840869
-22,960.5171
4,904
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 0.9183 0.3460 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 0.0988 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 -1.1708 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -1.3596 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -0.2974 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 0.9755 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 1.1577 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 -0.6231 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 -1.8787 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -2.8203 -0.3709 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -2.5095 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -3.8786 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 -4.4467 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6474 -3.6601 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4644 -2.2866 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1974 -1.7265 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9226 -4.2121 -0.0023 N 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 11 1 0 9 8 2 0 10 4 1 0 10 9 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 14 1 0 M END
7,087
1.772107
-1.701511
0.87826
-5.279009
-1.164647
4.114361
-28,529.42343
4,906
O=C1CCN(c2ccccc2)N1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5592 -0.8200 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 0.4288 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 1.3670 0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 0.5266 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -0.7942 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.7179 0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.4284 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 2.6443 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 3.7319 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 4.6136 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 4.4038 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 3.3302 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 2 0 5 4 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END
7,090
-2.196363
1.728401
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5.529353
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4,908
Cc1ccc2oc(=O)ccc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7932 -0.0333 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.0578 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -1.2552 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 -1.2813 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.0607 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.1545 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 1.1454 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -0.0158 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 -1.1656 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 -1.0252 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 -2.4365 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -2.4901 -0.1418 C 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 2 0 12 4 1 0 M END
7,092
-5.171456
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0.22599
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4.503484
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4,909
CCN(CCCl)c1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.9307 1.7842 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 0.3480 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -0.5637 -1.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.4494 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.8855 -3.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -2.0734 -4.7750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 -0.5470 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9839 0.3030 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 0.2886 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 -0.5560 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 -1.3899 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -1.3882 -2.6981 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 5 1 0 7 3 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 M END
7,093
-0.187869
1.527882
1.656793
-5.259961
0.084355
5.344316
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4,910
C1CCC(C2CCCCC2)CC1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.5788 1.5455 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 1.3885 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -0.0921 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -0.9973 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -0.7699 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 0.7046 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -0.9472 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -2.3407 2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -2.7628 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.7131 3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -0.3240 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.0888 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 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 7 12 1 0 8 9 1 0 9 10 1 0 11 10 1 0 12 11 1 0 M END
7,094
-0.020808
-0.00966
-0.002041
-7.494015
1.942893
9.436908
-12,804.022117
4,912
c1ccc(N2CCNCC2)cc1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7953 1.1374 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 1.2560 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 0.0965 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -1.1450 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -1.2751 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -0.1005 0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 0.0955 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -0.9277 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -0.9307 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 0.0899 -3.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 1.1130 -3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 1.1177 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 M END
7,096
1.602104
-0.200165
-0.128053
-4.963357
0.26395
5.227307
-13,577.838881
4,913
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.3105 4.2620 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 2.7974 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.8984 0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 2.6059 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 1.2625 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 0.8378 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 1.5058 -2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 0.5424 -3.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.6308 -3.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 -0.4762 -1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -1.9375 -3.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -2.0410 -5.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -2.8418 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 1.2199 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 1.2153 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 1.2706 2.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 1.1374 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 4 1 0 5 14 1 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 6 1 0 11 9 1 0 11 13 1 0 12 11 2 0 14 15 1 0 15 17 1 0 15 16 2 0 M CHG 2 11 1 13 -1 M END
7,097
1.384465
5.90813
0.663927
-7.311699
-2.617735
4.693964
-25,295.392711
4,914
CCN(Cc1ccccc1)c1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1465 -0.7750 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -0.3966 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 1.0353 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 1.7858 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 1.9325 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.4526 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 2.6123 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 2.2491 3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.7281 3.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 1.5707 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 1.6756 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 1.0132 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 1.6642 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 2.9909 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 3.6540 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 3.0152 0.1955 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 2 0 5 10 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 3 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END
7,098
-1.350965
-0.881553
-0.274429
-5.004174
-0.076192
4.927982
-17,322.247893
4,916
CCOc1ccccc1NCCC#N
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.5146 3.4469 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.9859 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 3.0571 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 3.3161 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4664 4.4478 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 4.6118 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 3.6432 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 2.5032 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 2.3135 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 1.1833 -1.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 0.3053 -2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -0.8157 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -1.6906 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -2.3998 -0.3050 N 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 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 14 3 0 M END
7,100
-1.543075
2.88018
-2.462228
-5.134788
0.394565
5.529353
-16,661.614726
4,918
Nc1ccc(-c2ccccc2)cc1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4132 -0.1054 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -1.0710 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -0.9734 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 0.0882 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.0503 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 0.9570 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.1901 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 1.4340 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 1.5367 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 0.3877 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.8615 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.9520 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 0.4810 -0.9391 N 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 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 10 1 0 M END
7,102
1.574702
0.191125
-1.421945
-5.213701
-0.345585
4.868117
-14,113.44798
4,920
O=C(O)c1cc2ccccc2cc1O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4432 0.6747 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -0.7423 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -1.4453 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -0.7622 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 -1.4418 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -0.7455 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.6827 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 1.3473 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 0.6701 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 1.3644 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 1.5448 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 2.7541 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 0.9340 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -1.3977 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 11 12 2 0 11 7 1 0 13 11 1 0 14 6 1 0 M END
7,104
-3.218471
-5.5654
0.041395
-6.147052
-1.703433
4.443619
-17,678.621718
4,922
c1ccc2c(c1)Cc1ccccc1N2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 0.0006 1.5177 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 0.7344 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.3577 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 0.6209 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.7722 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -1.4179 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.6715 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.3097 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -0.6707 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -1.4163 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -0.7699 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 0.6232 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 1.3593 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 0.7352 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 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 14 1 1 0 M END
7,106
-0.000265
-0.767538
-0.136078
-5.028664
-0.09524
4.933424
-15,150.650177
4,923
c1ccc2c(c1)Cc1ccccc1O2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 0.0008 1.6175 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 0.7767 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 1.3666 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 0.5992 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -0.7957 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -1.4066 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -0.6199 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3120 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 -0.6193 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -1.4054 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -0.7937 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.6012 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 1.3680 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 0.7773 0.0123 C 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 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 9 8 1 0 9 14 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 1 1 0 M END
7,107
0.000267
1.020835
0.005304
-5.597382
-0.321094
5.276288
-15,691.047403
4,924
c1ccc2c(c1)Nc1ccccc1S2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.5713 0.8443 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.5384 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -1.3549 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -0.8009 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.5942 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 1.4078 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.1597 -0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 0.5947 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.4088 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 0.8459 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -0.5368 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.3538 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -0.8003 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8633 -0.6180 S 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 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 5 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 4 1 0 M END
7,108
0.000353
2.1329
0.746051
-5.001453
-0.410892
4.590561
-24,915.931859
4,925
c1ccc2c(c1)[SH]=c1ccccc1=[SH]2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.8700 0.7166 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -0.6785 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -1.3653 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.6805 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 0.7200 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.4041 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.7791 -0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 0.7208 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 1.4056 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 0.7188 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -0.6763 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -1.3638 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.6797 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.7388 -0.0028 S 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 7 8 2 0 7 5 1 0 8 9 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 8 1 0 14 13 2 0 14 4 1 0 M END
7,109
0.000002
-0
0.001589
-5.140231
-0.780967
4.359264
-34,244.59637
4,927
Nc1ccc(-c2ccc(N)cc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7157 1.1277 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 1.2259 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.0748 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -1.1719 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -1.2575 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -0.1135 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -0.2122 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.7490 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 0.6639 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -0.4001 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 -1.3691 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -1.2711 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0727 -0.5237 -0.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.1640 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 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 10 1 0 M END
7,111
-0.0325
0.667266
-0.165922
-4.78104
0.002721
4.783761
-15,619.671831
4,933
COc1ccc2ccccc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 1.7643 -1.2325 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 0.0786 0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.2331 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 1.5324 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 1.8056 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 3.1321 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 3.3654 4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 2.2861 5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 0.9923 4.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 0.7151 3.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -0.6028 3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -0.8498 1.9775 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 3 12 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 M END
7,119
-0.169715
-1.544805
-0.360049
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6394 0.4003 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.1586 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -1.5024 -0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -2.6234 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -3.3067 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.7205 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -0.6538 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 -0.8713 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -2.1609 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -3.2270 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -3.0178 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 -2.3733 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 11 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 11 10 1 0 M END
7,120
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4,935
COc1ccc(C(=O)O)cc1OC
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8347 -1.1189 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 0.1012 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 1.0560 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 2.2351 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 3.2429 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 3.1198 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 1.9689 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 0.9430 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 4.1779 3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 4.2596 3.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 5.0839 3.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 2.3864 1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 2.5020 -0.2924 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 3 8 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 9 10 2 0 9 11 1 0 12 4 1 0 13 12 1 0 M END
7,121
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4,937
O=C(O)c1ccc2ccccc2c1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4563 0.7711 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -0.6439 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -1.3723 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.7203 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -1.4399 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.7863 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.6324 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 1.3563 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.7108 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.4318 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -1.5106 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 -1.0297 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -2.7736 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 4 3 2 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 4 1 0 10 9 2 0 10 1 1 0 11 6 1 0 11 13 1 0 12 11 2 0 M END
7,123
5.091711
0.43551
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4.574234
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4,939
C=CCc1ccc(OC)c(OC)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8196 0.2522 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 0.3730 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 1.4180 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 2.7613 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 3.7841 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 3.5013 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 2.1728 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 1.1431 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 4.6364 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 5.7231 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 7.0080 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 2.9542 0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 4.2815 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 6 9 1 0 8 7 1 0 10 11 2 0 10 9 1 0 12 4 1 0 13 12 1 0 M END
7,127
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5.817794
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4,941
CCOc1ccc2ccccc2c1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.9681 -1.5525 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -1.7851 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -0.5203 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 -0.4504 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 0.8058 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 0.9909 -2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 2.2715 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 2.4191 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 1.2953 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5014 0.0439 -2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 -0.1447 -2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -1.4165 -2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -1.5775 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 2 0 4 3 1 0 6 7 2 0 6 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 11 1 0 12 13 2 0 13 4 1 0 M END
7,129
-0.744067
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4.514369
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4,945
COc1ccccc1CC(=O)O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.4808 0.6965 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -0.5868 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -0.7194 -2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 0.3555 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 0.1288 -4.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 -1.1587 -4.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -2.2250 -4.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -2.0333 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -3.2075 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -3.3657 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -4.3362 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -2.3424 -1.1659 O 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 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 12 1 0 11 10 2 0 M END
7,134
3.974348
4.732151
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5.923919
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4,946
COc1ccccc1NC(C)=O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9927 1.1973 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.3583 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 1.9047 -3.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.8330 -1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.8013 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 1.3270 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 1.2415 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 0.6360 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 0.1053 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 0.1864 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -0.2989 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -0.9294 2.0959 C 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 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 2 0 10 9 1 0 10 11 1 0 11 12 1 0 M END
7,135
-0.305453
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4.052743
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5.40146
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4,950
COc1ccc(CC(=O)O)cc1OC
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.2616 -1.4777 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -0.3613 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -0.5336 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.5934 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 0.4869 -3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -0.7148 -3.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.8147 -3.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -1.7283 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -0.8171 -5.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -1.2171 -5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 -1.6439 -6.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 -1.0289 -4.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 1.7787 -1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.4947 -0.9024 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 4 13 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 10 12 1 0 11 10 2 0 13 14 1 0 M END
7,139
-5.355062
0.422827
4.145502
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5.651805
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4,951
C[C@H](O)C(=O)Oc1ccc2ccccc2c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.0643 1.7741 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 0.2388 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4100 -0.3198 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -0.9701 2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 0.0196 2.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.3854 3.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 0.5888 4.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 0.2370 5.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 1.2082 6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 0.8351 8.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -0.5275 8.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 -1.4922 7.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -1.1419 6.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -2.1113 5.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.7518 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -0.3043 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 5 1 0 3 4 2 0 5 6 1 0 6 15 2 0 6 7 1 0 7 8 2 0 8 13 1 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 15 14 1 0 16 2 1 0 M END
7,140
2.20241
0.658751
1.738849
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c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1
RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 -0.3083 -2.3474 5.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4230 4.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -2.2837 3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -2.0602 3.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.8956 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -1.6803 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -1.6285 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.7668 4.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -1.9826 4.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -2.1315 5.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 -1.5924 0.6825 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 -0.8918 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 -1.2783 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 -0.5906 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3984 0.4864 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 0.8716 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 0.2160 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 1.2205 -1.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5364 0.8181 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2051 1.7614 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2931 1.4040 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9905 2.3586 -4.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0338 1.9759 -5.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4368 0.6194 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7809 -0.3294 -4.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 0.0318 -3.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0033 -0.9144 -2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9626 -0.5431 -2.0303 C 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 9 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 11 6 1 0 12 11 1 0 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 15 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 28 19 1 0 M END
7,142
0.513785
0.488577
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3.725239
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4,954
COc1cc(Cl)ccc1N
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 3.1989 -0.8761 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 0.4532 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 1.4227 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.7189 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 3.7689 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 3.5616 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 2.2799 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 1.2020 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 1.9879 -3.0238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 2.8903 0.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 3 2 1 0 4 10 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 7 1 0 M END
7,143
-1.099997
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2.87866
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0.106124
5.363364
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4,955
COc1cc(C)ccc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0360 0.1035 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.0193 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 1.1084 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 1.0271 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 -0.2239 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -1.3491 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -1.2475 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.2752 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 2.1629 -1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 2.6294 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 4 1 0 9 10 1 0 M END
7,144
0.5069
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1.306427
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0.146941
5.809631
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4,957
C[C@@H](C=O)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 3.6384 0.0594 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.0608 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1969 0.3625 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 0.8250 1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 0.7273 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 2.1294 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 2.8585 -2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 2.1969 -3.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 0.8027 -3.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 0.0756 -2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 2 0 5 6 2 0 5 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 M END
7,146
1.098201
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5.836842
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4,960
OC[C@@H](O)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.5248 -0.1397 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.0336 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 1.1576 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 0.1136 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -1.0629 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -1.1881 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 0.2568 -0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5795 -0.8066 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -0.6342 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.2396 -1.8879 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 7 8 1 0 9 8 1 0 7 10 1 6 M END
7,149
-2.987347
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6.353858
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4,963
O=C(O)CN(CCO)CC(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3687 -1.4636 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -2.7199 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -3.1074 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -0.2016 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.1482 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -0.3812 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.5292 -2.9829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -1.6646 -2.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 0.3475 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 1.0852 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 1.3150 3.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 1.4786 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 1 1 0 4 9 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 10 1 0 10 11 2 0 12 10 1 0 M END
7,152
3.41485
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0.515954
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6.639578
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4,966
CC(=O)CC(=O)Nc1ccccc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.0732 -1.8281 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -1.3798 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -2.0576 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -0.0211 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 0.1093 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.8117 -0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 -0.5544 1.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -0.5669 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3882 0.1210 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7449 0.0749 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2050 -0.6527 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 -1.3406 2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 -1.2942 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -2.1744 3.5661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 13 14 1 0 M END
7,156
-2.005298
0.12281
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5.004174
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C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
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CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7727 -2.0022 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.7047 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -0.8053 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.3340 1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 0.9933 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 0.8092 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 2.0223 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 2.7130 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 3.6858 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 4.0648 4.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 5.0825 5.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 5.7373 4.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9008 5.3623 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 4.3524 2.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 3.9064 1.5658 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 7.0143 5.9197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 5.4999 6.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 2 4 1 0 5 4 1 0 5 7 1 0 6 5 2 0 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 17 1 0 12 11 2 0 12 16 1 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 M END
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3919 -1.0031 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 0.3457 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 0.7110 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -0.2719 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.6246 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -1.9854 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 0.1843 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.3396 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 -0.8731 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -0.6708 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -1.3723 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.2859 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -0.5018 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 0.1923 -2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 0.1118 -2.0989 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 2 0 9 7 1 0 10 9 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 M END
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CCC[C@@H](C)c1ccc(O)cc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.6469 -1.5084 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -1.6110 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.4808 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.5521 -0.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3662 -1.2152 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.8878 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 -2.9578 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -4.1725 -3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 -5.3569 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -5.3134 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -4.0934 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -6.5823 -3.1738 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 4 5 1 1 6 4 1 0 6 11 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 9 1 0 M END
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CNC[C@H](O)c1ccc(O)cc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.7959 0.6140 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 0.1587 -1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -0.7519 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 -1.3984 -0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2005 -2.4818 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -3.8226 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -4.8114 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -4.4677 2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -3.1306 3.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 -2.1555 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -5.3929 3.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -1.9307 -1.3139 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 10 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 10 9 1 0 4 12 1 6 M END
7,172
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CC(C)COC(=O)c1ccc(N)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4468 0.6338 3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 0.6359 2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -0.7275 3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 1.0609 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 1.1260 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 2.2988 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 3.2626 1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 2.2631 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 3.4108 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7735 3.4393 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.3101 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 1.1581 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2643 1.1376 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7449 2.3149 -0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 9 2 0 8 6 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 11 1 0 M END
7,176
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RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8808 3.5725 3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 4.4351 4.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 4.1051 4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 2.9321 4.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 2.0735 3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 2.3884 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.5257 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 1.7558 1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 0.3765 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -0.4931 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -0.1560 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 0.7624 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -1.0991 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 -2.1174 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -2.9626 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 -2.7835 -2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -1.7740 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.9334 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -3.8480 -3.4593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 5.1870 5.4894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 20 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 11 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 M END
7,179
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O=C(OCc1ccccc1)c1ccc(O)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 5.5272 2.0861 -4.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 2.4311 -3.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 2.0263 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 1.2751 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 0.9340 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 1.3369 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.8329 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -0.4958 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -1.5379 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -1.4097 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -2.8434 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.9577 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -4.2067 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -5.3594 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -5.2564 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -4.0069 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -6.6088 -0.1390 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 8 9 1 0 9 11 1 0 9 10 2 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 17 1 0 14 15 2 0 16 15 1 0 M END
7,180
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CCCOC(=O)c1ccc([N+](=O)[O-])cc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3591 2.4542 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 2.6472 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.3492 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.5095 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 1.9707 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 2.2487 2.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 2.0974 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 2.5625 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1332 2.7010 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 2.3673 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1467 1.9031 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 1.7686 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2763 2.5107 1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8375 2.9225 2.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8489 2.2096 0.2104 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 2 0 7 5 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 15 13 2 0 M CHG 2 13 1 14 -1 M END
7,182
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CCCCOC(=O)c1ccc(O)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 6.4661 -1.6476 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -0.3850 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.8234 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.0985 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 2.5137 1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 3.2828 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 3.6293 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 3.6518 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3114 4.4404 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 4.8203 5.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 4.4123 5.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 3.6237 5.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 3.2489 3.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 4.7511 7.2079 O 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 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
7,184
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CCCC[C@@H](CC)C(=O)OCCOCCOCCOC(=O)[C@@H](CC)CCCC
RDKit 3D 28 27 0 0 1 0 0 0 0 0999 V2000 5.5641 1.9083 10.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 0.4180 10.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 -0.3381 10.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 0.1618 9.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 0.1468 7.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6721 0.5934 6.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 2.0681 6.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -1.2215 7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -1.4520 7.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -2.1812 7.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -3.5177 7.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 -3.7332 5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -3.4697 5.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8153 -3.6828 3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -3.1567 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -3.9417 3.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2299 -3.2674 4.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8784 -3.2060 5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9638 -2.5960 6.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 -1.2473 6.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0976 -0.5447 6.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1247 -0.6932 7.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7099 -1.6537 8.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7450 -1.9705 9.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1845 -0.1370 6.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9310 -1.1805 5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9270 -0.5446 4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6853 -1.5763 3.6623 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 1 6 7 1 0 6 5 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 22 1 0 21 20 2 0 22 23 1 6 23 24 1 0 25 22 1 0 26 25 1 0 27 26 1 0 28 27 1 0 M END
7,185
1.766654
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7.123941
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NC(=O)OC[C@@H](O)c1ccccc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -2.1403 -0.8120 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 0.4749 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 0.7842 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -0.1892 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -1.4771 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -1.7844 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.1489 -0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5401 0.0071 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.2546 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 1.5579 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 2.4870 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.6572 -1.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7197 -1.6628 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 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 10 1 0 7 13 1 6 M END
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7191 -0.3274 -4.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -0.1456 -4.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 0.0027 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0306 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -0.2111 -2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -0.3597 -3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 0.1198 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.1338 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 0.2351 -0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 0.3257 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 1.6436 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 2.5671 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 1.7163 2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 2.9935 3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 3.1380 4.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 2.0101 5.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 0.7366 4.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.5842 3.5001 C 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 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 17 2 0 M END
7,187
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7602 -3.1018 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -3.3898 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -2.6722 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -1.6458 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -1.3703 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -2.0889 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.8559 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -0.9527 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.0404 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 0.8615 -1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -0.2156 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -1.3487 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1746 -1.4472 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9986 -0.4128 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4340 0.7187 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 0.8126 -0.7405 C 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 4 1 0 5 6 2 0 6 1 1 0 7 8 2 0 7 4 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 14 1 0 16 15 2 0 16 11 1 0 M END
7,189
-0.043019
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1.887667
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4.217765
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4,998
O=C(OCc1ccccc1)c1cccnc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8125 1.5685 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 1.0650 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 0.7789 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 0.9936 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.4991 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 1.7855 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 0.6782 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -0.6953 0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -1.6246 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -1.3834 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.9895 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -3.2589 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -4.4795 1.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.4861 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -5.3291 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -4.0555 -1.1082 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 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 14 1 0 16 15 2 0 16 11 1 0 M END
7,191
-0.558313
0.375073
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5.317105
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5,000
CC(C)CCOC(=O)c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7469 -0.1320 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.0202 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 0.5454 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 0.9148 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 0.9690 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6611 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 3.0058 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 3.6364 0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 3.6192 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 5.0078 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 5.6319 4.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 4.8729 5.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 3.4887 5.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 2.8601 4.3438 C 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 0 7 9 1 0 8 7 2 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 M END
7,193
-0.024694
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1.328467
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5.815073
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5,002
O=[N+]([O-])c1ccc2nc[nH]c2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.1198 -0.6987 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.4062 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.6874 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 0.7297 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 1.4599 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.7060 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 1.4224 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 0.7563 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 2.6523 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 1.0986 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.0619 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -1.1458 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 12 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 9 7 2 0 10 4 1 0 10 11 1 0 11 12 2 0 M CHG 2 7 1 8 -1 M END
7,195
-5.348477
1.068012
-0.188734
-6.900807
-2.334737
4.56607
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5,003
O=C(O)c1ccc2c(c1)OCO2
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4042 -0.4760 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 0.8053 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 0.5566 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -0.8193 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -1.4854 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -1.3517 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -0.4377 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.9407 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 1.4663 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.8896 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -0.2079 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -2.1460 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 9 2 0 4 6 2 0 4 3 1 0 5 4 1 0 5 1 1 0 6 7 1 0 7 10 1 0 7 8 2 0 9 8 1 0 10 11 2 0 12 10 1 0 M END
7,196
-5.368022
-0.461056
-1.184011
-6.149773
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4.930703
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5,005
COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.9670 0.9600 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.8632 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.2185 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -1.0564 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.2140 1.0695 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8640 0.9907 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 0.8185 3.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -0.4951 3.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7009 -1.7098 3.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -1.5386 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 -0.4035 4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -1.0530 3.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 0.5240 4.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 0.6973 5.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 5 3 1 1 3 4 2 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 11 1 6 9 8 1 0 10 9 1 0 11 13 1 0 12 11 2 0 13 14 1 0 M END
7,198
-0.098875
2.551269
0.290295
-7.121219
0.228576
7.349795
-18,820.057355
5,006
CCC[C@H]1CCCCC1=O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.6652 0.6073 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.9337 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -0.2518 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 0.0240 0.9083 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4340 -1.2480 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 -1.6668 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -0.5197 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 0.7520 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 1.1421 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 2.2832 0.4336 O 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 6 5 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 2 0 9 4 1 0 M END
7,199
-0.35134
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-6.28583
-0.307489
5.978341
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5,007
CCNc1ccccc1C
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9791 -0.2228 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 0.1612 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -1.0274 1.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -0.9518 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 0.2714 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 0.3143 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 -0.8545 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -2.0710 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -2.1481 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -3.4776 1.1551 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 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 9 1 0 M END
7,201
-1.666518
-0.124568
-0.903936
-5.118462
0.421776
5.540238
-11,035.403591
5,009
CCOc1ccccc1N
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1589 -0.3041 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -0.0078 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -1.2019 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 -1.1848 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -0.0804 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 -0.1858 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 -1.3983 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -2.5070 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -2.4222 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 -3.4945 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 M END
7,203
-1.531864
-0.054439
0.986409
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0.533343
5.551123
-12,012.287055
5,011
Cc1cc(Cl)ccc1SCC(=O)O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.2839 -2.0130 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -1.2977 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.0843 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 0.6960 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -0.0338 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -1.3969 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -2.0239 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -2.3465 -0.6768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 1.0527 0.2977 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.1540 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 3.4065 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 4.0036 -2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 3.8278 0.0834 O 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 9 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 10 11 1 0 10 9 1 0 11 13 1 0 12 11 2 0 M END
7,205
-2.15374
-2.799688
1.35999
-6.816452
-1.224512
5.59194
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5,012
CCCCOC(=O)COc1ccc(Cl)cc1Cl
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.2379 3.5406 -4.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 4.4851 -4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 4.8011 -2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 3.5881 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 3.9199 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 4.4317 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 4.6427 -0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 4.6909 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 5.1820 1.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 6.4923 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 6.9326 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2222 8.2563 2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 9.1609 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 8.7516 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 7.4207 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 10.8348 1.4701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7305 5.8016 3.3686 Cl 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 8 1 0 7 6 2 0 8 9 1 0 10 9 1 0 10 11 2 0 11 17 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 13 1 0 M END
7,206
-4.330417
-1.583425
-1.942508
-6.19059
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5.578334
-43,858.558884
5,013
Cc1cc(Cl)ccc1OCCCC(=O)O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0862 0.1715 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.1431 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 0.9005 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.6235 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 -0.6983 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -1.7266 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -1.4542 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -3.3976 -0.0726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 2.1611 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 3.2745 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.5259 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 5.8276 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 5.9139 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 5.6627 1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 6.2461 2.8039 O 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 9 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END
7,207
-3.981575
3.41776
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-5.940245
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5.722554
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5,014
O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.9891 -4.5046 4.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -4.0689 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -3.2192 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -2.8022 3.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 -3.2417 4.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -4.0904 5.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.8952 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -1.4986 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 -1.5498 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -0.6278 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 -1.3666 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -0.4040 -1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -0.7801 -2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 0.1992 -3.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 -0.0910 -4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4108 -1.3766 -4.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 -2.3621 -3.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 -2.0611 -2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5833 -1.7442 -5.8993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2712 1.8106 -3.4768 Cl 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 8 2 0 7 4 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 20 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 16 1 0 M END
7,208
-2.877705
-2.874541
2.156278
-6.242292
-1.477578
4.764714
-46,936.679358
5,015
CCC[C@H](O)[C@@H](CC)CO
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.7422 0.5087 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 0.4725 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -0.4519 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -0.5167 -1.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0833 -1.4725 -0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6224 -1.4359 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 -2.5951 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -1.1948 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 0.1668 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 -0.8502 -2.5347 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 4 5 1 0 5 8 1 1 6 5 1 0 6 7 1 0 8 9 1 0 4 10 1 6 M END
7,211
0.434013
-1.728881
0.340353
-6.976999
1.561934
8.538933
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5,016
ClCc1ccc(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4059 -0.0838 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 1.1314 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.2060 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.0053 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -1.2385 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -1.2629 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 -2.8095 0.0369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.0142 -0.0748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 2.5439 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 3.1768 1.5544 Cl 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 6 7 1 0 8 4 1 0 9 3 1 0 9 10 1 0 M END
7,212
-1.407805
0.39788
-1.824325
-7.058633
-1.336079
5.722554
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5,017
O=Cc1ccc(O)cc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4061 -0.0793 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 1.1434 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 1.2449 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.0496 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -1.1932 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -1.2518 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -2.4314 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 0.0814 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.5341 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 2.6989 -0.1844 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 4 1 0 9 3 1 0 10 9 2 0 M END
7,213
-2.134624
-1.574002
0.11859
-6.323926
-1.646289
4.677637
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5,018
C/C=C(\CC)C(=O)NC(N)=O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.6230 0.6129 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 0.0122 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 1.0584 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 1.7219 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.5418 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 1.4166 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 1.2719 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 1.8940 2.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.3525 3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 2.6728 4.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 2.4086 2.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 2 0 5 4 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
7,214
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CCN(CC)C(=S)SC(=S)N(CC)CC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 8.6155 0.3140 -4.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 -1.2175 -4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -1.8496 -4.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 -2.2758 -5.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -1.1692 -6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -1.9177 -3.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -2.2823 -3.2494 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 -1.4418 -1.7134 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -2.3613 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1578 -1.4338 -0.8841 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 -3.7062 -1.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1163 -4.4582 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2857 -4.8000 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 -4.5523 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 -5.2378 -3.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 1 0 12 13 1 0 14 11 1 0 15 14 1 0 M END
7,215
2.04493
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5,021
CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC
RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 15.0605 6.7944 3.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5944 6.3513 3.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3442 5.0834 4.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5707 5.3149 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5067 4.0338 7.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9205 4.6113 4.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 4.8845 5.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8566 3.8772 3.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 3.4329 2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1288 2.1522 3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9670 1.1003 3.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7016 -0.1515 3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -0.3156 5.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7273 -0.3578 4.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4073 -0.4365 6.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8936 -0.5320 5.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6850 -0.4536 7.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9003 -1.6159 7.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4302 -2.6811 7.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8461 -1.4043 8.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5271 -2.3876 10.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1541 -2.1620 10.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2977 -1.5336 8.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3761 -1.1062 9.4173 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 6 3 1 0 6 7 2 0 8 6 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 12 13 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 20 1 0 19 18 2 0 20 21 1 0 21 22 1 0 23 20 1 0 23 24 1 0 M END
7,217
0.265545
0.80222
0.412365
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0.318373
7.254555
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5,022
N#C[C@@H]1C[C@@H]2C=C[C@H]1C2
RDKit 3D 9 10 0 0 1 0 0 0 0 0999 V2000 2.0405 -0.5639 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.3532 -0.3241 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7447 1.1344 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 1.2291 -1.6229 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5108 -0.2451 -2.1956 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2376 -1.1467 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -1.2146 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 1.7033 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.0806 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 6 2 7 1 0 4 8 1 1 4 3 1 0 5 1 1 0 5 4 1 0 5 6 1 1 6 7 2 0 8 9 3 0 M END
7,218
-3.806837
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6.974278
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5,024
c1ccc2n[nH]nc2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -2.0677 -0.7398 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -1.4552 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.7108 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -1.1249 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 0.0272 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 1.1630 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.7178 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 1.4327 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 0.6889 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 5 4 1 0 6 7 2 0 6 5 1 0 7 3 1 0 8 9 2 0 8 7 1 0 9 1 1 0 M END
7,220
-0.155952
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0.000026
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4.906213
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5,025
c1ccc2sccc2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1471 0.7300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -0.6759 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.4350 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -0.7668 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 0.6488 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 1.3917 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 1.1127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 0.1003 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.4869 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 4 5 2 0 4 3 1 0 5 6 1 0 5 7 1 0 8 7 2 0 9 8 1 0 9 4 1 0 M END
7,221
0.090707
0.732386
0.000596
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5.238192
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5,026
c1ccc2scnc2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -2.1099 -0.7495 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 0.6541 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 1.4473 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 0.8078 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -0.6051 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -1.3852 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.1078 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.1439 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 1.5021 0.0044 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 9 1 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 2 0 8 9 1 0 M END
7,222
-0.66122
1.02351
0.001072
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5.464046
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5,027
CCCCCCCCCCCCCCCCC[C]1[N]CCN1CCO
RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 19.9105 -4.0429 -12.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8390 -4.3130 -11.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9328 -3.4160 -9.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5973 -1.9398 -10.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7791 -0.9820 -9.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8725 -1.2285 -7.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4741 -2.1494 -6.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6342 -2.3064 -5.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5920 -3.4423 -5.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3945 -3.3230 -6.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4670 -2.1004 -6.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6328 -2.0250 -4.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3158 -1.3560 -3.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4026 -1.2562 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0876 -0.6014 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2320 -0.5391 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0165 0.4074 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1831 0.4547 1.1007 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0103 -0.0639 1.1634 N 0 0 0 0 0 2 0 0 0 0 0 0 9.5541 0.0708 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 1.0515 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6906 0.9832 2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6785 2.0560 2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6747 1.7995 3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3023 0.5380 3.3548 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 17 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 21 1 0 23 24 1 0 25 24 1 0 M RAD 2 18 2 19 2 M END
7,223
-0.076861
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0.659752
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6.598761
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5,029
Cc1nc2ccccc2o1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 0.9701 -0.0086 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 0.1293 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 1.2156 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 0.7721 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 1.4725 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 0.7221 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -0.6845 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -1.3975 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -0.6290 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -1.0454 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 1 0 3 2 2 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 1 0 M END
7,225
-0.22439
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5,030
Nc1nc2ccc(Cl)cc2s1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.0978 0.7202 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.3292 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 0.5400 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -0.8704 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.4966 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -0.6765 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.4241 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -1.6077 -0.0501 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 0.0476 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 1.0231 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 0.2122 -0.0916 N 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 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 4 1 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
7,226
3.545173
0.164888
0.945226
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5.254518
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5,031
Cc1ccc2sc(C)nc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9336 -0.0222 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 0.1052 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -1.0235 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -0.8836 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 0.4095 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 1.5516 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 1.3842 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.2614 -0.0154 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 -1.5122 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -1.9362 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9800 -2.4071 -0.0095 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 4 10 1 0 5 8 1 0 6 5 2 0 7 6 1 0 8 9 1 0 9 11 1 0 10 9 2 0 M END
7,227
0.120262
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0.00077
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5.390575
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5,033
CCN(CC)C(=S)Sc1nc2ccccc2s1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 4.2487 1.7052 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.8063 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.3291 1.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -0.0758 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -0.3780 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -1.4980 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 -1.8004 -0.0944 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.7783 2.2525 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -4.1389 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -5.1346 1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -6.0996 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -7.2955 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -8.1800 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 -7.8898 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -6.7111 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -5.8177 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -4.2745 2.6490 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 3 1 0 6 8 1 0 7 6 2 0 9 8 1 0 9 17 1 0 10 9 2 0 11 10 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 16 17 1 0 M END
7,229
-1.144675
1.842995
1.745335
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4.255861
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5,034
CC(C)(C)NSc1nc2ccccc2s1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 3.7149 -0.3229 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 0.4583 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 1.2377 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 1.4123 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.5795 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -0.1411 1.6400 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.5095 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -0.7546 2.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.9686 3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.2606 3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.4431 4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.3377 5.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -1.0470 5.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.8657 4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -0.5064 4.4662 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 6 1 0 6 7 1 0 7 15 1 0 8 7 2 0 8 9 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 13 1 0 15 14 1 0 M END
7,230
0.015351
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5.167442
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c1ccc2sc(SSN3CCOCC3)nc2c1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 1.8892 0.3597 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 0.5561 -2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 1.8287 -3.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 2.8698 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 2.7837 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 1.4558 -0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 1.2581 0.9168 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.4300 1.4529 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.2231 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -1.0994 0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -2.2760 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -3.4166 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 -4.5228 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -4.5077 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -3.3848 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -2.2746 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -0.7323 2.5669 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 17 1 0 10 11 1 0 10 9 2 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 16 17 1 0 M END
7,231
0.100876
-1.109111
-0.826178
-6.234128
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4.658589
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5,038
C=CC(=O)OC[C@@H]1C[C@H]2C=C[C@@H]1C2
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 4.8570 -0.1640 5.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -0.1538 4.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -1.2481 3.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -2.2116 4.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -1.0278 2.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -2.0120 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -1.7284 1.0683 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0954 -0.3297 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 -0.6829 -0.9918 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9209 -1.9605 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 -2.7108 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8880 -2.4992 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0892 -1.2938 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 7 6 1 6 8 7 1 0 9 13 1 0 9 8 1 1 10 9 1 0 10 11 1 0 11 7 1 0 11 12 1 6 13 12 2 0 M END
7,234
-0.490488
1.266262
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5.232749
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5,039
C/C(N=O)=C(/C)NO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.3045 0.6373 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 0.1442 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.8178 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -1.2915 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.3576 -1.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -2.2212 -2.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 0.6477 0.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 1.9379 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 5 2 0 7 8 1 0 M END
7,235
2.969509
2.875762
3.860233
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3.439519
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5,040
Cc1ccccc1Br
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0227 0.1802 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 0.1449 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 1.3355 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 1.3379 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 0.1297 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 -1.0739 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -1.0502 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -2.7456 -0.1142 Br 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 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 M END
7,236
0.507017
1.701599
-0.012288
-6.544338
-0.318373
6.225965
-77,412.251612
5,042
Cc1ccccc1Cl
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0368 0.0134 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 0.0132 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 1.2144 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 1.2363 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 0.0378 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -1.1758 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.1729 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.7298 -0.0042 Cl 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 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 M END
7,238
0.467626
1.619851
-0.01649
-6.563386
-0.250345
6.313041
-19,895.968096
5,043
Clc1ccccc1Cl
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6330 -1.2462 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.0772 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.1651 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 1.2457 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 0.0719 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -1.1714 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 0.1210 -0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 2.8248 -0.0626 Cl 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 5 1 0 8 4 1 0 M END
7,239
-2.32633
-1.516547
0.053587
-6.843663
-0.655794
6.187869
-31,332.161497
5,044
Nc1ccccc1Cl
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6180 -1.2465 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.0890 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 1.1551 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 1.2315 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 0.0805 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -1.1634 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 0.1556 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 2.8220 -0.0645 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 5 7 1 0 6 1 1 0 8 4 1 0 M END
7,240
0.611686
-1.677008
-1.017987
-5.659968
-0.125172
5.534796
-20,332.322662
5,047
Nc1ccccc1N
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6201 -1.2334 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -0.0680 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.1710 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.2635 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.0794 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -1.1585 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 0.1577 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 2.5142 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 4 5 2 0 4 3 1 0 4 8 1 0 5 7 1 0 6 5 1 0 M END
7,243
0.952202
1.147836
-1.949533
-4.976962
0.492526
5.469488
-9,332.137789
5,049
Oc1ccccc1Cl
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6203 -1.2414 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -0.0831 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 1.1657 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 1.2423 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0884 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.1590 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 0.1162 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 2.8178 -0.1177 Cl 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 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 M END
7,245
-0.891878
-0.263634
0.033694
-6.250455
-0.353748
5.896707
-20,872.838545
5,052
Cc1ccc(N)cc1C
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8691 -0.0612 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -0.0620 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 1.1431 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 1.1023 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -0.1104 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -1.3041 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 -1.2652 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 -0.1201 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 2.4767 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 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
7,248
0.708891
0.212566
-1.239417
-5.164721
0.389123
5.553844
-9,965.801928
5,053
Cc1ccc(O)cc1C
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8958 -0.1022 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.1015 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.1054 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 1.0646 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -0.1509 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -1.3493 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.3073 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.2219 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 2.4377 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 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
7,249
-0.428817
1.623917
-0.004256
-5.649084
0.193201
5.842284
-10,506.309275
5,054
Cc1ccc(N)c(C)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8878 -0.0581 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -0.0414 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 1.1588 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 1.2111 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 0.0001 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -1.2116 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -1.2293 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 0.0123 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 2.5306 -0.3725 C 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 9 4 1 0 M END
7,250
0.97008
-0.002172
-1.211406
-5.167442
0.372796
5.540238
-9,965.811563
5,056
Cc1cc(N)ccc1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9091 0.0664 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.0495 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.2619 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 1.2135 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 0.0008 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -1.2097 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -1.1568 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.4471 -0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 2.4924 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 9 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 M END
7,252
-0.17543
0.188946
-2.400333
-4.604166
0.40545
5.009616
-10,402.068003
5,057
Cc1cc(O)ccc1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9953 0.0941 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 0.0652 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 1.2646 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 1.2375 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.0215 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -1.1767 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -1.1449 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -2.4101 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 2.5003 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 9 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 6 1 0 M END
7,253
-0.351725
-0.048432
0.028796
-5.308941
0.062586
5.371527
-11,483.099261