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
3,365
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2542 1.2815 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.9099 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7532 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 0.9643 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.3453 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 0.4899 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -0.1624 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 0.7247 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3765 0.0960 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -1.0314 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5045 0.7663 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7749 0.0969 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8881 0.6793 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7717 1.9335 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5536 2.6255 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 2.0490 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 2.7227 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 2.5523 2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9547 -1.1093 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 2.3398 -1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 18 1 0 15 14 1 0 16 15 2 0 17 16 1 0 19 12 1 0 20 3 1 0 M END
4,788
-0.990403
3.590591
0.532565
-5.741602
-1.257166
4.484436
-26,017.911762
3,367
CCO[PH]([S])(OCC)SCSCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.6031 -0.5135 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 0.2385 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 0.7230 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 1.6875 -0.3262 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 3.4460 0.1719 S 0 0 0 0 0 1 0 0 0 0 0 0 4.7701 0.6809 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 1.1303 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -0.0473 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 1.6387 -1.6255 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 3.2815 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1478 3.4043 0.0591 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5029 2.3201 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 2.8946 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 4 1 0 10 11 1 0 12 11 1 0 13 12 1 0 M RAD 1 5 2 M END
4,790
1.333881
-2.513353
0.399101
-6.272224
-0.489805
5.782419
-53,427.420555
3,368
CCO[PH]([S])(OCC)SCn1c(=O)oc2cc(Cl)ccc21
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 1.5296 -0.5533 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.5064 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 0.0847 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 0.9997 -0.5178 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.9035 -0.8213 S 0 0 0 0 0 1 0 0 0 0 0 0 5.5660 0.2572 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 -1.1877 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -1.4862 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 0.4611 1.1764 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 1.8628 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 1.5740 0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 1.6551 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4075 1.1423 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1969 1.0662 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6120 1.5400 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 2.0610 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5387 2.1301 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5494 1.4718 -4.3734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 0.7467 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 0.9919 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 0.7391 2.7005 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 9 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 10 1 0 11 10 1 0 11 20 1 0 12 13 2 0 12 11 1 0 13 19 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 15 1 0 19 20 1 0 20 21 2 0 M RAD 1 5 2 M END
4,793
-3.363671
-1.95424
-0.718822
-6.283109
-0.778246
5.504863
-65,850.908393
3,373
O=Cc1ccccc1C=O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4816 -1.1646 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -0.0013 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 1.2411 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 1.3483 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 0.1639 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -1.0763 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 0.1489 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.8921 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.7344 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 3.0724 -0.2536 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 5 1 0 8 7 2 0 9 4 1 0 10 9 2 0 M END
4,807
-4.896986
-0.148968
0.374307
-6.759308
-2.525217
4.234092
-12,487.053122
3,377
Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3183 0.0769 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.4615 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.0426 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.2316 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.1482 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -0.7558 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -2.2174 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.9804 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -4.4433 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -5.2635 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -6.6473 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -7.2493 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -6.4373 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -5.0463 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -6.9524 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -7.4889 -0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 1.7898 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 3.3966 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 18 1 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 6 1 0 9 14 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 11 1 0 17 4 1 0 M END
4,813
-0.604976
1.903785
0.157714
-5.21098
-1.205464
4.005516
-22,900.444709
3,380
C=C(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C
RDKit 3D 21 25 0 0 1 0 0 0 0 0999 V2000 1.9906 -0.3735 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.4537 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -0.4111 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -0.7002 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6089 0.3152 -1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8812 1.7159 -0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0621 1.8298 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6349 0.4806 0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9975 -0.7854 0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5539 -0.8972 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 -1.4719 -1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -0.1675 -2.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 0.5316 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 1.5183 -0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1636 2.3088 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3233 2.8916 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 2.8724 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 3.4918 -2.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 2.5881 -1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 0.4517 2.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 2.8771 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 9 1 0 4 2 1 1 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 7 21 1 1 8 20 1 1 9 8 1 0 9 10 1 6 11 10 2 0 5 12 1 6 12 10 1 0 13 8 1 0 14 16 1 0 14 13 1 1 15 17 1 0 15 14 1 0 15 16 1 1 15 7 1 0 17 19 1 0 18 17 2 0 6 19 1 6 M END
4,816
-3.185901
-3.541311
5.152831
-7.134825
-0.500689
6.634136
-28,095.852577
3,381
Cc1ccc(C(=O)CN2C([NH])=[SH]C3=C2CCCC3)cc1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 1.8045 1.8142 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.1580 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.3907 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 0.7567 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 -0.1232 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -0.3388 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 0.2850 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 -0.8231 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4922 -1.2673 1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6948 -1.0794 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0489 -0.5462 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1995 -1.2060 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3353 -0.4932 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 -0.9599 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6984 -2.4838 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4723 -2.9219 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1532 -2.5975 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0072 1.0998 -1.4188 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 0.7333 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2994 1.4604 -1.9892 N 0 0 0 0 0 2 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 5 1 0 8 9 2 0 10 8 1 0 11 10 1 0 11 12 1 0 12 17 1 0 13 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 13 1 0 19 18 2 0 19 11 1 0 20 19 1 0 M RAD 1 20 2 M END
4,817
-0.935101
-1.04703
-0.55004
-4.979683
-1.518395
3.461288
-32,747.946347
3,384
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 0.3396 0.0194 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.0407 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -1.2762 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -1.8082 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -0.8018 -2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.0657 -3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -0.0608 -4.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 1.1873 -4.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 2.1100 -5.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 1.7889 -6.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 0.5330 -6.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -0.3881 -6.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -2.0024 -6.5211 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -2.9641 -5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -4.2476 -5.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -5.0034 -4.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -4.4613 -3.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -3.1803 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -2.4233 -3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 0.5420 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 1.0062 -1.0543 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 20 1 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 12 1 0 13 14 1 0 14 19 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 6 1 0 19 18 1 0 20 21 1 0 21 2 1 0 M END
4,822
-0.089399
0.33698
1.059742
-5.314384
-0.753755
4.560628
-32,337.724271
3,386
O=c1[nH]c2ccccc2n1C1CCN(CCC[C@@H](c2ccc(F)cc2)c2ccc(F)cc2Cl)CC1
RDKit 3D 35 39 0 0 1 0 0 0 0 0999 V2000 1.3529 0.0221 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -0.6634 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -1.3880 -2.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -2.4726 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.9359 -3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -0.9712 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -1.6117 -1.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -0.9066 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 0.4156 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 0.8202 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -0.0714 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.4044 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -1.8030 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -3.0219 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -2.9509 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -3.8868 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -1.8800 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -2.2301 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.0333 -4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -1.3926 -5.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2718 -1.8130 -5.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -0.8734 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5085 -1.2580 -4.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8493 -2.6039 -4.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 -3.5654 -4.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -3.1583 -5.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0973 -2.9842 -3.9923 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -0.2886 -6.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 -0.5669 -7.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.4287 -8.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 1.7478 -8.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 2.0867 -7.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 1.0639 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 2.7170 -9.3634 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -2.2253 -8.4177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 17 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 15 1 0 7 8 1 0 8 13 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 18 17 1 0 19 18 1 0 20 21 1 0 20 19 1 1 21 22 2 0 22 23 1 0 24 23 2 0 24 27 1 0 25 24 1 0 26 21 1 0 26 25 2 0 28 33 1 0 28 20 1 0 29 28 2 0 30 31 2 0 30 29 1 0 31 32 1 0 32 33 2 0 34 31 1 0 35 29 1 0 M END
4,824
3.381194
2.02758
2.656417
-5.646362
-0.585045
5.061318
-53,966.258376
3,387
COc1c(OC)c2occc2c2oc(=O)ccc12
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.6923 -0.6152 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 0.1260 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 1.2125 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 1.0493 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 2.2221 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 3.5148 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 4.4073 2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 3.6137 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 2.2779 3.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 3.6483 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 2.5052 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 2.7105 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 3.9577 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 5.1397 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 6.2878 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 4.8982 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -0.1792 2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -0.9290 2.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 17 1 0 4 5 1 0 5 9 1 0 6 5 2 0 6 7 1 0 7 8 2 0 9 8 1 0 10 6 1 0 11 3 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 16 1 0 15 14 2 0 16 10 1 0 17 18 1 0 M END
4,825
1.288395
-4.495248
0.941676
-5.92664
-1.621799
4.304841
-23,877.421921
3,388
C[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 1.1034 0.0978 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.4735 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8089 1.8993 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 2.1398 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 2.9677 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.0294 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.5421 1.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -1.3812 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -1.3997 -0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -2.3006 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -3.1097 -1.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -2.3882 1.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -2.7777 2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -3.8220 3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -4.2468 4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -3.7232 5.5524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -2.7303 4.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -2.2159 3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 5 3 1 0 8 7 2 0 8 12 1 0 9 8 1 0 10 9 1 0 11 10 3 0 12 13 1 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
4,826
-1.001714
3.329657
-2.454831
-6.375628
-0.685727
5.689901
-21,240.048429
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CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
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COc1cc(S(=O)(=O)O)ccc1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7668 -1.3064 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -2.9318 -3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -3.7566 -2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 -1.0448 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -1.5813 -3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 -3.2425 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -1.8671 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -4.0174 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -0.6406 -5.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 0.8740 -3.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -1.1178 -4.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.3334 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 -0.5166 -4.4307 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 6 1 0 4 7 1 0 5 2 1 0 5 4 2 0 6 8 1 0 7 6 2 0 7 12 1 0 9 13 1 0 11 13 2 0 12 1 1 0 13 10 2 0 13 5 1 0 M END
4,874
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CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
RDKit 3D 24 27 0 0 0 0 0 0 0 0999 V2000 0.7153 0.1304 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.4436 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -1.2320 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.3437 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 0.6809 -1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 0.6092 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 1.9356 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.7498 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.9784 -1.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 4.2184 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 4.7221 -2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 6.1120 -2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 7.0035 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 6.5404 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 7.4455 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 6.9910 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 5.6005 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 4.6941 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 5.1275 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 2.0662 -2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 0.9679 -3.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 -0.2292 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -0.5051 -2.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 3.2610 -3.3036 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 9 1 0 5 2 1 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 10 8 1 0 10 19 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 7 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 6 1 0 24 20 1 0 M END
4,877
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CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 3.6322 -0.9395 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -0.2238 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 1.2926 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -0.5609 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.6956 1.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -1.9707 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.9150 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -0.5330 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 0.1675 2.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.1575 4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -0.4373 5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 0.2326 6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.5168 7.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 2.1392 6.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.4579 5.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 2.3673 8.4888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -3.1439 4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -4.2578 3.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -4.1606 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -3.0780 1.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -3.2758 5.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 2 1 0 4 2 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 10 1 0 9 8 2 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 16 1 0 14 13 1 0 15 14 2 0 17 21 1 0 18 17 2 0 19 18 1 0 20 6 1 0 20 19 2 0 M END
4,878
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4.723896
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3,418
Nc1ncnc2c1cnn2-c1ccccc1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.3992 -0.2377 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 0.9807 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 1.0448 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -0.1270 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.3557 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -1.3976 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 -0.0417 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -1.0151 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -0.3763 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 0.9874 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 1.1775 -0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 -1.2085 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.5163 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -2.9837 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.3246 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3972 -0.7383 -0.6686 N 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 1 0 7 4 1 0 8 15 2 0 9 12 2 0 9 8 1 0 10 11 2 0 10 9 1 0 11 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 12 1 0 M END
4,879
2.479756
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CCCCOc1ccc(OCCCN2CCOCC2)cc1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1401 0.5472 3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 0.0749 3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 1.2305 3.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 0.7590 3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 1.9076 3.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 1.7331 3.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 2.9072 3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 2.8460 3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 1.6089 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 0.4403 3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 0.5024 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 1.6622 3.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8670 0.4428 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3522 0.7810 3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7643 1.6311 4.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1871 1.9824 4.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5342 3.2338 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6392 3.0811 6.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5714 2.0574 7.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1989 0.8093 6.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0977 0.9167 4.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 12 1 0 9 10 2 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 0 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 19 1 0 21 20 1 0 M END
4,886
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O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1
RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 3.0439 1.8900 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 2.1224 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 1.7517 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 1.1416 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.9188 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 1.2876 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 0.7258 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -0.5339 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -1.8066 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.0559 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -2.8889 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 -3.8776 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 -3.6460 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4393 -4.5933 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 -5.7992 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -6.0242 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4425 -5.0802 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4774 -6.8813 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3038 -8.0112 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 -6.5078 -1.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7305 -7.2999 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8913 -8.6536 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0513 -9.3354 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0619 -8.6965 -2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9268 -7.3374 -3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7679 -6.6671 -2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 -5.3352 -3.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5051 -4.6479 -3.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6632 -5.1981 -4.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9776 -6.6064 -3.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0213 -7.1342 -4.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1127 -3.2567 -4.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9508 -2.7348 -3.6096 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0842 -1.4865 -4.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2304 -1.2234 -4.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8977 -2.3451 -4.6510 N 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 8 7 1 0 9 10 1 0 9 8 1 0 11 10 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 18 19 2 0 20 18 1 0 21 22 2 0 21 20 1 0 23 22 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 21 1 0 27 26 1 0 28 27 1 0 29 30 1 0 29 28 2 0 30 25 1 0 31 30 2 0 32 28 1 0 32 33 2 0 34 33 1 0 35 36 2 0 35 34 1 0 36 32 1 0 M END
4,887
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3,424
C[C@H](C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 1.6190 -0.7613 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 0.0827 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9888 1.3778 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 1.3561 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.5239 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 3.7513 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 3.8064 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 2.6268 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 4.9648 2.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 5.0126 3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 3.8520 4.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 2.4720 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 4.0485 5.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 5.3390 5.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 6.4067 4.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 6.2518 3.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -0.7635 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -1.9661 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -0.0675 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 2 0 4 5 1 0 5 12 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 1 0 10 16 2 0 10 11 1 0 11 13 2 0 12 11 1 0 13 14 1 0 15 14 2 0 16 15 1 0 17 18 2 0 17 2 1 0 19 17 1 0 M END
4,888
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CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21
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4,889
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CCN(CC)CCNC(=O)c1ccc(N)cc1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 7.4911 -2.2978 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 -1.0290 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 -0.5088 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -1.4289 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 -1.8039 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 0.0499 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.3574 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 2.2780 1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 3.6023 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 4.1054 2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 4.4125 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 5.6634 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 6.4754 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5957 6.0669 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 4.8224 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 4.0137 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 6.9035 -2.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 17 14 1 0 M END
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RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.3138 -1.5293 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -1.5822 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -0.3794 -1.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 0.8535 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 0.7768 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -0.2404 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -0.9538 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 -0.8620 -1.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 -1.8184 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -2.7147 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 -1.6453 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -2.5680 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6655 -2.4572 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5425 -1.4107 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1337 -0.4848 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8925 -0.6029 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8045 -1.3253 1.9628 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 14 17 1 0 15 14 1 0 16 11 1 0 16 15 2 0 M END
4,914
2.190606
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CNNCc1ccc(C(=O)NC(C)C)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2610 0.3196 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 0.6249 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 1.6913 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 -0.5826 -1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -1.4760 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -1.2801 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -2.7116 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 -2.8051 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -3.9807 -3.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -5.0946 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -4.9960 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -3.8173 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -6.3668 -4.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 -6.7291 -4.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -8.0497 -4.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3404 -8.4332 -4.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 5 6 2 0 7 12 2 0 7 5 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 14 1 0 13 10 1 0 15 16 1 0 15 14 1 0 M END
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CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 0.4082 -0.1341 2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 1.1854 2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 1.2685 2.7240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3853 0.3346 3.7122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9135 0.4163 5.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 1.5483 5.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 2.6794 5.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 3.7383 6.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 3.8137 7.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 4.7430 8.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 2.6908 8.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.5964 7.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 0.5256 7.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -0.5802 7.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -0.6301 5.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 0.6725 9.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -1.0023 3.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 0.9165 1.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 1.5988 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.8252 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 3.0792 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 15 2 0 5 6 1 0 6 12 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 11 1 0 9 10 2 0 12 13 1 0 12 11 1 0 13 16 1 0 14 13 2 0 15 14 1 0 4 17 1 6 18 3 1 0 19 18 1 0 20 19 1 0 21 19 1 0 M END
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CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 4.5429 -2.7815 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 -1.4538 2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -1.3773 2.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -0.2236 1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7896 1.0686 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 2.1768 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 1.6619 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6430 0.0846 0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9784 -0.4503 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 0.3952 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 1.8867 -2.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5455 2.2354 -1.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7770 3.7486 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 4.2389 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.8115 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 4.7118 -4.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 4.3825 -5.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 5.2417 -5.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 2.9070 -5.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.1669 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 2.3340 -3.5228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9303 1.5006 -4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 -0.5055 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 6 5 1 0 7 8 1 0 7 6 1 1 8 23 1 1 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 6 11 12 1 0 12 7 1 0 12 13 1 1 14 13 1 0 15 21 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 17 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 11 1 0 M END
4,920
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RDKit 3D 24 24 0 0 1 0 0 0 0 0999 V2000 4.5629 1.9743 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 1.2768 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -0.0563 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.0731 1.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -1.1869 1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -1.9371 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -3.4112 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 -1.9556 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -2.8959 2.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -1.7967 1.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5327 -1.0188 3.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -1.5047 4.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -0.7919 5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 0.3551 5.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -1.4902 5.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 -3.1422 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5562 -3.4005 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 -2.5047 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 -4.8336 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8760 -5.1800 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3317 -6.4894 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 -7.4660 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0751 -7.1255 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 -5.8158 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 8 1 0 6 5 1 0 7 6 1 0 8 9 2 0 10 8 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 15 1 0 13 14 2 0 16 10 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 24 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END
4,922
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[O][N]N(O)N1CCC[C@@H]1C([O])=O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.8992 -1.3160 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 0.0078 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 1.0963 -0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7375 0.3076 -0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -1.0905 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 0.9537 -0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.2429 0.9627 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7663 0.7043 1.8993 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4632 1.6679 -1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 2.0606 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.2713 -1.7996 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2346 2.5924 -2.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 2 1 0 4 3 1 0 4 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 6 1 0 3 10 1 6 11 10 1 0 12 10 2 0 M RAD 3 7 2 8 2 11 2 M END
4,925
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C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 4.4618 -0.8629 -4.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -1.0296 -4.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8537 -2.4075 -3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -3.5683 -4.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -4.7279 -3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -4.8021 -3.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -5.8917 -3.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -6.9449 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -6.9032 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -5.7933 -3.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -5.7085 -3.5510 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -4.7627 -5.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -4.9657 -5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -4.2220 -7.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -3.3058 -7.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.1258 -6.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -3.8208 -5.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.1045 -3.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.3049 -3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 0.1826 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 18 1 0 4 5 1 0 4 3 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 4 1 0 18 19 1 0 18 20 1 0 M END
4,927
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CSc1nc(NC(C)C)nc(NC(C)C)n1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5136 1.3673 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 0.9747 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 0.6239 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -0.1509 -1.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.0670 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.1540 -1.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 1.1344 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 0.0237 -1.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -1.1111 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -1.2444 -1.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -2.6590 -1.0699 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -2.1039 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 2.3148 -1.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 3.6381 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 4.0414 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5686 4.6509 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 13 1 0 7 8 2 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 14 13 1 0 14 15 1 0 16 14 1 0 M END
4,929
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CC(C)NC[C@H](O)c1ccc2ccccc2c1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.6116 -0.3034 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.5440 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 -0.8563 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 -1.6153 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 -1.3963 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.3454 -1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6746 -2.0315 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -1.3059 -3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 -0.9783 -5.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 -0.2353 -6.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 0.0715 -7.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -0.3524 -7.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -1.0751 -7.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -1.4068 -5.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 -2.1565 -5.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.4624 -3.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -2.2293 -1.3583 O 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 4 1 0 6 17 1 1 6 5 1 0 7 6 1 0 8 7 2 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 15 1 0 15 16 2 0 16 7 1 0 M END
4,930
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CC(C)N(C(=O)CCl)c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.6335 0.9289 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -0.1293 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 0.3325 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -1.4539 0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -2.5799 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -2.8233 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -3.8857 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -4.7125 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -4.4720 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -3.4047 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -1.5707 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -0.6446 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -2.9274 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -3.1012 2.1139 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 1 0 11 13 1 0 12 11 2 0 13 14 1 0 M END
4,931
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0442 -0.0315 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.0653 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -1.2377 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -1.1977 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -2.3415 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -3.5581 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -3.5808 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -2.4415 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -4.8188 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -5.8458 1.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 -4.8498 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 -4.8519 -0.2351 Br 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 11 1 0 9 10 2 0 12 11 1 0 M END
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0964 0.9486 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 0.9015 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -0.1624 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.1695 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -1.1075 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 -0.0568 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 0.0698 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 1.0187 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -0.9782 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -2.6721 -0.3964 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -0.1336 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -1.1765 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -0.9035 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -1.6556 1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.2093 0.5362 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 11 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 9 1 0 8 7 2 0 10 9 1 0 11 12 1 0 13 12 1 0 13 14 2 0 15 13 1 0 M END
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RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 -0.5300 -0.0787 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 1.4481 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 1.6277 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4758 0.4275 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.5907 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 0.5645 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 1.5873 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -0.6473 -0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9893 -1.4183 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -2.7443 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 -3.9969 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -4.9287 -1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -4.2549 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -2.9280 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -0.1558 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 0.2637 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.0677 2.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 1.1891 2.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8030 2.6777 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 3.2053 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 2.2772 4.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 2.4073 5.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 1.2333 3.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 1.7593 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 2.6139 -1.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.8650 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 4 1 0 6 8 1 0 7 6 2 0 8 15 1 0 9 10 1 0 8 9 1 6 10 14 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 15 16 1 0 18 16 1 1 16 17 2 0 18 23 1 0 19 18 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 21 1 0 3 24 1 6 25 24 2 0 26 24 1 0 M END
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CN(C)CCc1c[nH]c2cccc(O)c12
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CC1(C)N([O])[C](c2ccccc2)N(O)C1(C)C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.9095 -0.0052 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 0.0683 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 1.2722 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.6549 -1.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -0.6635 -1.8824 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1832 -1.0712 -0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -2.2661 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.5561 -2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -2.8493 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -3.6904 -3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -3.2673 -4.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -1.9882 -5.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 -1.1325 -4.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 1.4166 -2.8945 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3303 2.5307 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 1.6445 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 0.0125 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 17 1 0 3 2 1 0 3 16 1 0 4 5 1 0 4 3 1 0 5 8 1 0 5 6 1 0 6 2 1 0 7 6 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 4 1 0 15 3 1 0 M RAD 2 5 2 14 2 M END
4,983
-1.044373
-1.458306
3.449537
-4.974241
-1.031311
3.94293
-20,845.508946
3,494
CC[C@H](Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)C(C)C
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 4.8745 0.6821 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 1.8067 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 1.6554 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1089 2.7557 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6011 2.4974 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 2.8641 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 1.5018 1.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 2.3916 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 3.5891 2.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 4.3458 3.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 4.0001 4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 2.7151 4.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6601 1.9254 3.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 2.3404 6.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 1.1658 6.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 1.1310 8.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 -0.0021 8.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -1.1191 8.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 -1.0693 6.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7252 0.0504 6.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3773 -0.0194 10.4993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 5.0207 5.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 5.9617 4.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 5.6232 3.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 6.4269 2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 6.6589 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 7.7353 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 2 1 1 0 3 7 1 0 4 5 1 0 4 3 1 0 6 4 1 0 7 8 1 0 8 13 2 0 9 8 1 0 9 10 2 0 10 24 1 0 10 11 1 0 11 12 2 0 11 22 1 0 12 14 1 0 13 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 21 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 23 22 2 0 24 23 1 0 25 26 1 0 25 24 1 0 27 25 1 0 M END
4,986
-1.584729
2.360036
-4.225007
-5.205538
-0.663958
4.54158
-42,644.524112
3,495
CC(C)[C@@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 5.6244 0.4484 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -0.9070 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -2.0251 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -0.9509 1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0924 0.2272 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.4225 3.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -2.2453 1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 -2.9378 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -2.2749 3.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 -3.0625 4.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -4.4086 4.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -4.9877 3.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -4.2452 2.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -6.3056 3.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.1640 3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 -8.4829 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -9.3900 3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -9.0324 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -7.7213 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -6.7841 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -11.0350 3.6605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -4.9133 5.8676 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 -3.8861 6.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -2.7275 5.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3877 -1.3822 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 -0.6672 6.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 -1.4472 6.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 7 1 0 4 5 1 1 5 6 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 24 1 0 11 22 1 0 12 14 1 0 12 11 2 0 13 12 1 0 15 16 2 0 15 14 1 0 17 21 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 15 1 0 22 23 2 0 24 25 1 0 24 23 1 0 25 27 1 0 25 26 1 0 M END
4,987
1.97328
2.245745
-0.672663
-5.431392
-0.878928
4.552465
-43,621.338215
3,497
CNC(=O)OCc1cccc(COC(=O)NC)n1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1475 3.7815 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 3.3779 -1.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 2.1072 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 1.2222 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 1.9830 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 0.7150 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 0.8172 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -0.2707 0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3258 -0.2833 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 0.7949 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6468 1.9188 2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 1.9371 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1506 -1.5390 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 -2.3340 3.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 -2.1275 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1988 -1.3217 4.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 -2.9534 5.1343 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2259 -2.9840 6.5075 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 5 3 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 13 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END
4,990
-0.779786
1.732856
0.420452
-6.734818
-0.62042
6.114398
-24,310.508065
3,498
CN1C=CCC(OC(=O)N(C)C)=C1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7664 0.4029 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.2589 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.3487 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 1.2053 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -0.0586 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -1.1788 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -0.9903 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -2.3783 -0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -3.4948 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -3.3984 -1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -4.5768 -0.9779 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 -4.6289 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -5.8196 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 1 0 13 11 1 0 M END
4,991
-1.115139
5.330476
2.001573
-10.103587
-6.163379
3.940209
-16,613.319473
3,500
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 4.1125 -0.6688 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.1095 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 1.2188 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 2.4352 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 3.5915 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 3.5297 2.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 2.3022 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 1.1444 1.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 2.2244 3.6686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 4.8513 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 2.5615 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 3.1973 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 3.3368 -3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 2.8315 -3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.1988 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 2.0751 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 2.9995 -5.2759 Cl 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 7 9 1 0 8 7 1 0 10 5 1 0 11 4 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 0 M END
4,993
0.53042
1.133963
1.058061
-5.657247
-0.59865
5.058596
-31,139.289257
3,501
CCC1(CC)C(=O)C=CNC1=O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.3977 0.3085 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -0.1385 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 0.8702 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 1.0219 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 0.0271 -2.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 2.3551 -2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 3.4268 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 3.3416 -0.8463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 2.1616 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 2.1871 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.2758 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 1.1633 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 11 3 1 0 12 11 1 0 M END
4,994
-0.547097
3.465016
0.069758
-6.579713
-1.711596
4.868117
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3,502
[O][P@@](=O)(O)O[P@]([O])(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0761 -0.4805 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 0.7774 0.3387 P 0 0 1 0 0 0 0 0 0 0 0 0 3.9547 1.1611 -0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 2.0152 0.7531 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8664 0.3089 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -1.0057 1.3906 P 0 0 1 0 0 0 0 0 0 0 0 0 3.7706 -2.1944 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -0.7542 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -1.2385 2.6704 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 6 2 4 1 0 2 5 1 0 6 8 2 0 6 5 1 0 6 9 1 0 7 6 1 0 M RAD 2 4 2 9 2 M END
4,995
0.053598
-0.643404
-1.013499
1.874864
10.495431
8.620567
-32,944.392045
3,506
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.2420 0.1357 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -1.1782 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -2.0775 0.5923 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -1.4888 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -0.6456 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 0.7521 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 1.5029 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 0.8907 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -0.4874 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.2422 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 1.8587 -1.8068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 1.4786 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 1.2308 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 2.6168 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 3.7324 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 4.7940 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 4.7589 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 3.6592 3.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 2.6126 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 1.5466 2.4034 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.6646 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -4.0003 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -4.0665 -0.8421 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -5.0087 1.0137 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -4.2370 -0.3976 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 4 1 0 2 3 2 0 4 21 1 0 5 6 2 0 5 4 1 0 6 12 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 8 1 0 12 14 1 0 13 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 18 2 0 22 21 1 0 22 24 1 0 23 22 1 0 25 22 1 0 M END
4,999
-3.118267
3.090096
0.295008
-5.921197
-1.953777
3.96742
-55,012.505604
3,507
C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.9426 -0.1668 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -0.0318 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1323 -1.1879 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -2.3632 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.6462 1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 0.6543 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 1.1293 0.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 2.4800 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 3.4323 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 2.9320 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 1.5506 2.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 3.7912 3.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 5.1646 3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 5.6921 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 4.8170 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 5.5011 -0.1724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 2 3 1 0 3 5 1 0 4 3 2 0 6 5 2 0 6 11 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 12 2 0 14 13 1 0 15 9 1 0 15 14 2 0 16 15 1 0 M END
5,000
0.979662
6.005411
0.918077
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-1.034033
5.308941
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3,508
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 0.4024 1.2009 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 1.2217 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -0.0277 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.2158 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -1.1890 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 0.0312 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 0.1172 1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 0.8548 2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 0.9411 3.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.5932 4.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 1.4635 5.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 0.1036 6.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -0.0699 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -1.1415 -1.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -1.3877 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -2.6783 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 -3.0505 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6589 -2.1472 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 -0.8661 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -0.4812 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 1.1632 -0.5789 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 1.7344 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 2.8152 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 3.2554 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 2.5994 -3.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 1.5264 -3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 1.0907 -2.0877 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 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 3 1 0 15 20 2 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 2 0 18 19 2 0 19 20 1 0 20 21 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 13 1 0 M END
5,002
1.052684
2.20159
-3.348065
-5.455883
-1.12383
4.332052
-41,582.704294
3,509
O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.4747 1.4007 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.7407 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -0.6468 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -1.4102 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -0.7474 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 0.6700 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.4231 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.6727 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 0.6891 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 1.4298 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 0.7404 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -0.6376 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.3976 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -0.7385 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -1.5181 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -2.7412 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.7546 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 2.7700 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -2.7560 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.3986 -0.0064 O 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 5 15 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 18 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 15 1 0 15 16 2 0 17 13 1 0 19 4 1 0 20 3 1 0 M END
5,004
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c1ccc2nc(N3CCNCC3)ccc2c1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 0.1163 2.4229 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 1.8406 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 0.5905 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -0.3880 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 0.2015 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.4268 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 0.4734 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -0.5475 -1.7032 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -0.7326 -2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -1.8340 -3.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -2.0495 -4.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -1.1815 -4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -0.1037 -3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 0.1416 -2.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 1.2217 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 1.3951 -0.7416 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 6 1 0 5 4 1 0 6 1 1 0 7 16 1 0 7 3 1 0 8 7 2 0 9 14 2 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 M END
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C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.9799 1.9178 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.7893 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -0.3287 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 -0.6964 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -2.0351 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -2.6026 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -2.1105 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -2.9631 -2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 -2.5179 -3.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6118 -1.1559 -3.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7944 -0.2889 -2.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 -0.7440 -2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.2820 -1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3424 0.3395 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 0.2279 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 0.8790 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 0.9053 2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 0.2780 3.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 -0.3705 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -0.3915 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7184 -0.6892 -4.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1421 -3.2963 -4.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -4.8659 -2.9435 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 7 12 2 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 12 13 1 0 13 15 1 1 14 4 1 0 14 13 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 10 1 0 22 9 1 0 23 8 1 0 M END
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CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
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CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
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5,020
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COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3
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5,021
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C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 1.4818 2.2347 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 2.3314 0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3950 2.1069 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 0.7239 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 0.4462 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -0.8348 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -1.8664 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -1.6048 2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.3212 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 1.4127 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 1.7701 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 3.0697 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 3.3832 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 2.5680 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 1.2787 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 0.7994 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 -0.5765 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -0.9108 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 0.1621 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3157 0.1494 0.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1175 0.7971 1.3114 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7741 -0.4048 2.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2219 -1.6509 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7617 -1.1808 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2435 -2.7444 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2470 -2.2621 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1849 -0.3386 2.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3543 1.5362 2.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 2 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 11 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 15 1 0 20 19 1 1 20 21 1 0 21 22 1 0 21 28 1 1 22 27 1 6 23 22 1 0 24 20 1 0 24 23 1 0 23 25 1 6 26 25 1 0 M END
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3,526
COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)CC2
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5,024
0.688292
1.563749
0.144684
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0.092519
5.638199
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3,527
C[C@@H](Cc1ccccc1)NCCCc1ccccc1
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 0.9656 1.9769 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.8936 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4862 1.9570 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 0.7747 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.4013 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -1.4986 3.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.4405 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -0.2760 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 0.8186 3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 0.7275 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.7216 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -0.4993 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -0.5167 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 -1.7358 -3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0053 -1.7382 -3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 -2.8718 -3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 -4.0282 -4.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -4.0401 -4.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -2.9031 -4.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 15 2 0 14 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 M END
5,025
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0.207904
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3,528
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 1.0541 -0.6539 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.3123 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.9298 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 1.1313 0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3064 -0.1216 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 -1.3487 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -1.4167 -0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -2.6686 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 0.0516 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -0.9103 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 1.1831 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 1.5268 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.6932 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 1.0433 3.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 2.2493 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 3.1530 3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 4.3737 3.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 4.7660 1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 3.8165 1.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 2.7999 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 2.1182 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 2.0936 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 3.2581 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 4.5228 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 4.9661 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 5.4935 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 12 1 1 5 4 1 0 6 5 2 0 6 7 1 0 7 2 1 0 8 6 1 0 9 11 1 0 9 5 1 0 10 9 2 0 12 20 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 20 2 0 19 18 1 0 20 16 1 0 21 3 1 0 21 22 2 0 23 21 1 0 24 23 1 0 24 25 1 0 26 24 1 0 M CHG 2 9 1 11 -1 M END
5,026
-5.248014
-6.027842
1.231298
-6.196032
-2.348343
3.84769
-34,112.223771
3,529
CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Br)cccc1Br
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 1.6585 2.0653 4.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.2600 3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.8799 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.1615 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.2588 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -0.8556 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -0.1305 3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -1.0883 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -0.6144 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 -2.5912 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 1.7935 0.7998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 3.2142 0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0457 3.8557 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 5.0024 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 5.5862 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 5.0250 4.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 3.9161 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 3.3544 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 1.8952 1.5323 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 5.9272 1.9216 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 3.5222 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 2.6380 -1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 4.8473 -0.9183 N 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 8 2 0 10 8 1 0 11 4 1 0 12 11 1 1 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 14 1 0 21 12 1 0 22 21 2 0 23 21 1 0 M END
5,028
-1.161991
3.790749
3.473844
-5.268124
-1.180974
4.08715
-165,041.964427
3,530
COCCCOc1ccnc(C[S@@H]([O])c2nc3ccccc3[nH]2)c1C
RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 0.9418 -0.4351 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -0.6374 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 0.4703 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.3044 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.9728 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -2.0343 -0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.8609 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -3.1208 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -4.0342 1.0401 S 0 0 1 0 0 0 0 0 0 0 0 0 0.9073 -3.4124 1.8773 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2168 -5.4950 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -6.3375 -0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -7.2900 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -8.4316 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -9.2240 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -8.8966 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -7.7671 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -6.9740 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -5.8059 0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 1.6475 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 2.8424 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 4.0312 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 4.3825 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 3.4092 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 3.6942 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 20 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 8 1 0 9 10 1 1 11 19 1 0 11 9 1 0 12 11 2 0 13 12 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 18 19 1 0 21 20 1 0 21 22 1 0 23 22 1 0 24 23 1 0 25 24 1 0 M RAD 1 10 2 M END
5,029
-1.110522
5.05561
-1.175504
-5.962014
-0.81362
5.148394
-40,452.971864
3,532
C[C@H]1C[C@@H]2O[C@@H]2[CH][CH][CH][CH]C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.9205 -2.4992 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -3.5208 -1.6921 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4818 -4.0736 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -3.1608 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4724 -2.3007 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2069 -1.7300 0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -2.1462 -1.2940 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6048 -3.0333 -1.9717 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4902 -3.1670 -3.4109 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5615 -4.3834 -3.9930 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8007 -4.6795 -5.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -3.8424 -6.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.1340 -5.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -6.2579 -5.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -6.0077 -4.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -6.2367 -4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -6.6581 -5.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -6.8543 -6.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -6.6579 -6.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -6.9485 -8.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 -7.2483 -8.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -6.0820 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -5.4632 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -5.7645 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -4.5490 -2.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 5 6 1 0 5 4 1 0 6 4 1 0 5 7 1 6 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 14 15 2 0 15 23 1 0 16 15 1 0 16 22 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 19 1 0 21 18 1 0 23 24 2 0 23 25 1 0 25 2 1 0 M RAD 4 7 2 8 2 9 2 10 2 M END
5,033
-3.883943
-1.971273
2.367052
-6.065418
-1.752413
4.313005
-43,744.579913
3,533
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 -3.7899 -0.4373 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 0.0298 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -0.0898 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -1.4286 1.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 -1.8896 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -1.8416 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -2.4139 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -3.2464 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.2197 2.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -5.0569 3.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -5.0625 4.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -5.9590 5.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -6.8703 5.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -6.8546 4.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -5.9609 3.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 -7.7686 6.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -7.6071 7.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -8.8906 6.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -9.0389 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -10.5417 6.7754 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -10.9976 5.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -10.0017 5.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -10.2330 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -11.3961 4.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -12.3624 4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -12.1715 4.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -13.5181 3.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -8.1342 8.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -8.6393 9.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 -7.7906 10.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -6.4067 9.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -5.8829 8.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -6.7383 7.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -5.5210 10.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 4 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 13 16 1 0 14 13 1 0 15 10 1 0 15 14 2 0 16 17 2 0 18 16 1 0 18 19 2 0 19 28 1 0 20 19 1 0 21 20 1 0 22 21 2 0 22 18 1 0 23 22 1 0 24 25 1 0 24 23 2 0 25 26 2 0 26 21 1 0 27 25 1 0 28 29 2 0 29 30 1 0 31 30 2 0 31 34 1 0 32 31 1 0 33 28 1 0 33 32 2 0 M END
5,035
-1.698165
1.907321
-3.36999
-5.232749
-1.379617
3.853132
-49,988.950944