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
7,257
CC1(C)[C@@H]2CC[C@@](C)(O)[C@H]1C2
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 0.8314 -0.3890 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.1134 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -1.0637 0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6256 -1.4004 2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -0.1452 2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 1.2444 2.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9668 1.0440 0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2198 0.1302 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 2.0954 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 2.0527 2.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -0.0052 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 8 1 1 3 4 1 0 4 5 1 0 6 9 1 6 6 5 1 0 6 10 1 0 7 8 1 1 7 6 1 0 11 2 1 0 M END
10,128
0.326413
-1.473865
-0.887054
-6.802846
1.820442
8.623288
-12,710.184605
7,259
CC(=O)[C@H]1C[C@H](CC(=O)O)C1(C)C
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.9790 -2.8059 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -1.8108 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -1.2078 1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -1.6167 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3721 -0.3178 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -1.1319 -1.8508 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4477 -2.4584 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.6111 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.9475 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -0.7140 -3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.5555 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -2.5775 -4.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -1.0858 -5.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 1 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 7 4 1 0 9 7 1 0 6 10 1 6 11 12 2 0 11 10 1 0 13 11 1 0 M END
10,130
-4.193075
1.859093
0.610042
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6.174263
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7,264
O=C1C=C2C[C@@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.7717 2.1733 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 2.0319 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 2.9794 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.6662 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 3.4446 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 1.3090 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 0.3691 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 0.6912 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -0.0573 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 0.7365 -0.6701 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9231 0.6047 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -0.7623 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -1.6748 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -1.3922 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -2.4337 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -3.7003 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -3.9524 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -2.9514 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.1948 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -5.1653 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 0.1302 -1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 1.1189 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 2 8 1 0 3 2 2 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 2 0 6 22 1 0 8 9 2 0 8 7 1 0 9 14 1 0 10 21 1 6 10 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 17 20 1 0 18 17 1 0 18 19 1 0 M END
10,138
3.783002
-3.308202
1.011483
-5.45044
-2.451746
2.998695
-29,067.78726
7,266
O=C1C=CC(=O)c2c(O)ccc(O)c21
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4693 -0.6497 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.7276 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 1.4490 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 0.7502 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 1.4610 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 2.6816 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 0.6216 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.7201 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -1.4510 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -2.6978 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -0.6786 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.3792 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -2.7162 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.8050 -0.0050 O 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 11 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 2 0 12 1 1 0 12 13 1 0 14 3 1 0 M END
10,141
2.196106
0.677133
0.010294
-6.092629
-3.151078
2.941551
-18,654.853285
7,267
CC1=C(O)C(=O)[C]([C]2C(=O)C(O)=C(C)C(O)=C2O)C(=O)C1=O
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 0.7179 0.1188 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.1173 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 1.2118 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.0913 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.8577 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -0.0962 0.0364 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6040 -0.0328 0.1737 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2003 1.2248 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 2.1987 1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 1.3814 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5609 0.3860 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0144 -0.9284 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7280 -1.8730 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1593 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -2.3236 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0523 0.5520 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 2.6054 0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -1.2008 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -1.0821 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.1647 0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -2.4203 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 2.4373 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 19 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 6 7 1 0 6 18 1 0 7 14 1 0 7 8 1 0 8 9 2 0 10 8 1 0 10 17 1 0 11 10 2 0 12 14 1 0 12 11 1 0 13 12 2 0 15 14 2 0 16 11 1 0 18 21 1 0 19 18 2 0 19 20 1 0 22 3 1 0 M RAD 2 6 2 7 2 M END
10,142
-8.389741
1.248843
1.056077
-5.850448
-4.002795
1.847653
-31,054.531637
7,268
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 0.7923 -1.0029 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.9279 1.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -2.1807 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -2.2058 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -0.9508 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -0.9324 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 0.2267 -2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 1.3688 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 1.3673 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.1794 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 0.2173 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1452 1.5643 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 2.6714 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 2.5451 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 3.4937 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 4.5590 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 4.6860 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 3.7382 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 5.5273 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 5.1131 -3.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 3.4408 -3.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 2.4981 -2.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 3.3484 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 0.3748 -3.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 -0.7496 -3.2908 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 10 2 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 14 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 2 1 0 13 18 1 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 16 1 0 20 19 1 0 21 15 1 0 22 23 1 0 22 8 1 0 24 7 1 0 25 24 1 0 M END
10,143
2.24555
-3.394982
0.94098
-5.434114
-0.677563
4.75655
-30,791.992596
7,271
COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.9749 -0.2472 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.1179 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.1840 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -1.2255 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 0.1356 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.2493 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 1.4952 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 2.6597 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 2.5741 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 1.2870 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.2083 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5052 2.3164 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 3.6568 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 4.7600 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 5.9804 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 6.0912 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 5.0000 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 3.7721 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 3.8815 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 4.3159 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 1.5723 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9128 1.9904 2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 2 0 6 7 1 0 7 21 1 0 8 7 2 0 8 19 1 0 9 8 1 0 10 5 1 0 10 9 2 0 11 10 1 0 12 13 1 0 11 12 1 6 13 18 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 9 1 0 18 17 1 0 20 19 1 0 21 22 1 0 M END
10,146
-0.273287
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0.321279
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4.930703
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7,275
Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 0.8070 0.0141 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 0.0141 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 1.1780 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 1.1940 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.0171 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -1.2314 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 -1.2165 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -2.3331 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -2.5237 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -3.5988 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -2.5620 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -3.8219 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -3.9171 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3551 -2.7589 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 -1.4952 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3418 -1.3684 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -0.0373 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 1.0017 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 -0.3863 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 -5.1071 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 2.3858 0.0769 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 4 21 1 0 5 17 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 11 1 0 9 6 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 15 19 1 0 16 15 1 0 16 17 1 0 17 18 2 0 20 13 1 0 M END
10,150
-0.454805
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3.115704
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7,276
Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 0.8354 0.1444 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.1361 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2960 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 1.2987 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 0.0794 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -1.1352 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -1.1045 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -2.2108 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -2.4422 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -3.5056 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -2.4890 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 -1.2874 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 0.0299 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 1.0701 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7506 -1.3636 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -2.6240 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 -3.7860 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -3.7288 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -0.2782 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 2.4793 -0.0227 O 0 0 0 0 0 0 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 13 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 11 9 1 0 12 11 2 0 12 13 1 0 13 14 2 0 15 12 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 11 1 0 19 15 1 0 20 4 1 0 M END
10,151
-2.518806
1.340025
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7,279
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 0.6461 -0.8501 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -0.7449 0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -1.8998 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -1.9403 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -0.6185 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -0.5550 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 0.6570 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 1.8360 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 1.7937 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.5430 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 0.5159 -0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2228 1.7330 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 2.9919 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 4.1168 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 5.2652 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 5.2829 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 4.1651 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 3.0070 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 6.3551 -2.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 7.5511 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 6.3759 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 3.0133 -2.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 3.5890 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 0.7729 -2.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 10 2 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 18 1 0 9 10 1 0 10 11 1 0 11 2 1 0 11 12 1 1 13 14 2 0 13 12 1 0 15 21 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 19 20 1 0 19 16 1 0 22 8 1 0 22 23 1 0 24 7 1 0 M END
10,154
0.267098
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2.985428
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4.73206
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COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](NC(C)=O)CC2
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RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 1.0228 -0.2268 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.1515 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -1.2710 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 -1.2199 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 0.0804 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 1.2363 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 1.1425 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 2.2613 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 0.0956 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -1.0744 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8457 -1.0761 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5076 -2.2763 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8290 -3.5289 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 -3.5596 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -2.3274 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -2.3522 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 -4.8722 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5585 -4.6807 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 1.3719 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 1.9122 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5140 3.1380 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 3.8067 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 3.2535 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 2.0285 1.3066 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 16 2 0 5 6 1 0 5 4 1 0 5 9 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 18 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 1 0 19 9 1 0 19 24 2 0 20 21 2 0 20 19 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END
10,160
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COc1cc2c(c(O)c1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 4.0052 -0.4073 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 0.3407 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 1.2995 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 2.0624 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 3.0841 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 3.3609 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 4.4495 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 5.4303 3.8615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8480 6.3286 4.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 7.3654 4.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 8.1931 5.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 7.9781 6.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 6.9567 7.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 6.1417 6.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 5.0749 6.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 4.0325 5.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 4.7302 4.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 3.9430 3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 8.8109 7.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 8.6074 9.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 9.1529 5.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 10.5140 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 7.5766 3.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 2.5908 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 1.5682 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 1.8768 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.6355 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 25 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 8 7 1 1 8 17 1 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 12 19 1 0 14 15 1 0 14 13 1 0 16 15 1 0 17 18 1 0 17 16 1 0 19 20 1 0 21 22 1 0 21 11 1 0 23 10 1 0 24 6 2 0 25 24 1 0 26 4 1 0 26 27 1 0 M END
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COc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 1.0726 0.2703 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.0618 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9735 -1.2960 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 -1.3245 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -0.1866 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 1.1788 -0.6213 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0931 1.0914 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.0305 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -0.2083 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 0.8376 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 -1.5173 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -2.7019 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -2.6510 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -3.6803 -0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 -3.9560 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5423 -4.0428 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 -2.8922 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 -1.6231 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 -0.4810 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8621 -0.5456 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 1 0 7 2 1 0 6 8 1 6 9 5 1 0 9 10 2 0 11 12 2 0 11 9 1 0 12 13 1 0 13 4 1 0 13 14 2 0 15 12 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 11 1 0 19 18 1 0 20 19 1 0 M END
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COc1c2occc2c(O)c2c(=O)cc(C)oc12
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.9528 0.3023 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.4478 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 1.6150 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 1.6361 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 2.7003 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.3277 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 0.2288 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 -1.0535 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.1798 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -2.1341 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -0.8459 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -0.7610 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -3.2301 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -4.1569 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -3.3185 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4270 -2.9145 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5407 -1.5692 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4103 1.3109 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 2 1 1 0 3 2 2 0 4 6 1 0 4 3 1 0 5 4 2 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 15 1 0 9 10 2 0 10 13 1 0 11 10 1 0 11 12 1 0 14 13 1 0 16 15 1 0 17 8 1 0 17 16 2 0 18 7 1 0 M END
10,167
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COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3N(C)CC2)N(C)CC4
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10,170
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CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
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c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
RDKit 3D 20 24 0 0 0 0 0 0 0 0999 V2000 1.6614 1.0671 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.0864 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 0.5947 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.9580 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.3187 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 3.6338 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 4.5877 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 4.2382 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 2.8801 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.3591 -3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 0.9976 -3.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.0837 -2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -1.3129 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -1.8022 -3.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -0.9442 -4.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -1.4773 -5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -0.6711 -6.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 0.7031 -6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 1.2460 -5.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 0.4501 -4.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 5 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 3 1 0 13 12 1 0 14 13 2 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 11 1 0 M END
10,176
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CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
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10,178
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RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9210 1.1194 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 1.1402 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.0689 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -1.2960 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -1.3120 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -0.0940 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -0.1135 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -1.1103 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 1.1152 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -2.6098 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -3.0453 -1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -3.2791 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -2.5193 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.4777 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -3.6469 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 2.4148 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 2.4655 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 3.5344 -0.4107 O 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 6 7 1 0 7 8 2 0 9 7 1 0 10 5 1 0 10 12 1 0 11 10 2 0 13 4 1 0 13 15 1 0 14 13 2 0 16 2 1 0 16 17 2 0 18 16 1 0 M END
10,179
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0840 0.0219 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -0.2095 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -1.4078 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -1.5111 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.6052 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -0.2431 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -0.1765 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 1.0536 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 2.2311 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 2.2019 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.9597 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 0.9616 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 3.3734 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 4.6126 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 -1.2963 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 12 1 0 3 2 2 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 13 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 14 1 0 15 7 1 0 M END
10,189
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RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.6111 0.5126 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 0.5601 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -0.0264 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.9539 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -2.4456 -1.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9152 -3.2202 -2.5576 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3568 -2.6487 -2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -2.7199 -1.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -2.0790 -3.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 -1.5093 -3.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 -0.0341 -3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 0.9174 -4.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 2.2964 -3.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 2.0540 -2.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 0.6004 -2.2892 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7473 0.4728 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0834 1.8140 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 2.8090 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 0.3575 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 0.2279 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 0.3236 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 -4.7212 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -5.2564 -3.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -3.0517 -3.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -3.0902 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 20 1 0 3 2 2 0 4 5 1 0 4 3 1 0 5 25 1 6 6 24 1 6 6 22 1 0 6 5 1 0 7 6 1 0 7 8 2 0 9 7 1 0 10 9 1 0 10 11 1 0 11 15 1 0 12 13 1 0 12 11 2 0 14 13 1 0 15 14 1 6 14 18 1 0 15 16 1 0 16 17 1 1 18 17 1 0 19 16 1 0 19 20 1 0 20 21 2 0 23 22 1 0 M END
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Cc1cc(C)c(C(=O)O)c(C)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9603 -0.0164 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.0343 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 1.2529 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 1.3234 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1212 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -1.1277 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -1.1413 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -2.4375 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 0.1335 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -0.5199 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 0.9417 0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 2.6910 -0.0922 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 6 1 0 9 5 1 0 9 11 1 0 10 9 2 0 12 4 1 0 M END
10,194
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O=C1NC(=O)C([N+](=O)[O-])C(=O)N1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6957 1.2126 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 1.2134 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 2.2395 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.0340 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -1.2729 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 -2.3128 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.2145 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -0.1012 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -0.1511 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 1.5599 -1.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 2.5959 -2.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 0.7451 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 7 5 1 0 8 9 2 0 8 7 1 0 10 1 1 0 11 10 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
10,195
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OCC1=CCN2CC[C@@H](O)[C@@H]12
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -2.1797 0.1113 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -1.1330 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -0.6338 -0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -1.1200 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 0.1257 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.2281 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 0.8494 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2355 1.2267 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0841 1.0934 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 2.6440 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 3.2204 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 3 7 1 0 3 2 1 0 3 4 1 0 4 5 1 0 6 10 1 0 6 5 2 0 7 6 1 1 7 8 1 0 8 9 1 1 11 10 1 0 M END
10,198
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C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@@H]12
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 2.8088 -0.4693 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -0.3159 1.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0434 0.7208 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 2.1542 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 2.6565 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9250 1.6452 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 0.2319 2.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5425 -0.7726 3.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 -2.0745 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 -2.7279 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7328 -1.6602 0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7811 -2.2964 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -3.8239 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -4.4533 1.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1007 -3.6807 2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5495 -4.8147 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -5.9727 2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -5.8672 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -6.7502 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -4.5967 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 2.9732 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 9 8 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 1 13 12 1 0 13 14 1 0 14 18 1 0 14 20 1 1 14 15 1 0 15 16 1 1 17 16 1 0 18 17 1 0 19 18 2 0 5 21 1 6 M END
10,203
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RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.7243 0.6756 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 0.1183 0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3408 -1.2237 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -2.4246 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -2.6063 -0.5521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7896 -1.3431 -1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3557 -0.0553 -0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8982 0.0927 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 0.7190 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.1327 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8489 2.4906 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -1.2255 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -2.6037 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -3.6357 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -4.2349 -3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -5.2015 -4.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -5.7277 -5.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -5.5256 -3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -4.4044 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -3.9222 -1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2605 -5.0462 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 2 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 1 6 6 12 1 1 13 12 1 0 14 13 1 0 14 20 1 0 15 14 2 0 16 15 1 0 16 18 1 0 17 16 2 0 18 19 1 0 19 20 1 0 20 5 1 0 20 21 1 1 M END
10,204
0.558053
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CC1=CC(=O)c2c(O)cccc2C1=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8230 0.0340 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.0112 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -1.1157 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -1.1525 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 -2.2400 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 0.1531 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 1.3534 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 1.3306 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 2.3702 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 2.6004 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 2.6713 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 1.5064 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 0.2445 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 -0.8875 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 2 2 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 2 0 6 13 1 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 2 0 12 11 1 0 13 12 2 0 14 13 1 0 M END
10,205
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Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 0.8358 0.0582 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.0335 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 1.2135 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 1.2142 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -0.0117 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -1.2056 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.1819 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -2.5494 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -3.5768 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -2.5940 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -1.3939 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 -0.0711 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 0.9651 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 -1.4757 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 -2.7382 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6068 -3.8974 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 -3.8342 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 -0.3940 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 2.3868 -0.0692 O 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 8 1 0 6 7 1 0 8 9 2 0 10 17 2 0 10 8 1 0 11 10 1 0 12 11 1 0 12 5 1 0 13 12 2 0 14 15 1 0 14 11 2 0 15 16 2 0 16 17 1 0 18 14 1 0 19 4 1 0 M END
10,208
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CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 5.0085 6.2728 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 4.8719 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 4.3068 2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 4.9211 4.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 4.0136 5.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 4.1489 6.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 2.9867 7.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 3.0338 8.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 4.2650 8.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 5.4335 8.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 5.3504 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 6.6054 6.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 7.4850 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 6.8490 8.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 1.7661 8.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 0.5979 8.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 0.5620 6.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -0.4320 6.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.7983 6.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 4.1045 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 15 1 0 10 14 1 0 10 9 2 0 11 10 1 0 12 11 1 0 12 13 1 0 13 14 2 0 16 15 2 0 17 16 1 0 18 17 2 0 19 17 1 0 19 7 1 0 20 2 1 0 M END
10,212
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10,213
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COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4
RDKit 3D 25 29 0 0 0 0 0 0 0 0999 V2000 3.7927 1.4088 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 0.5022 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 1.0133 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.0687 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 0.4903 3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 1.8604 3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 2.7859 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 2.3712 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 2.2341 4.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 1.3025 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 1.6597 7.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 2.9242 7.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 3.2197 9.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 2.3148 9.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 1.0684 9.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 0.7433 8.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 -0.6041 7.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -1.0493 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.0451 5.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 -0.4856 4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 2.8489 11.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 4.2077 11.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 4.3541 9.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -1.2816 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -1.7305 1.2279 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 3 4 1 0 4 5 2 0 5 6 1 0 5 20 1 0 6 9 1 0 7 6 2 0 8 7 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 23 1 0 13 14 2 0 14 21 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 10 1 0 19 18 1 0 20 19 1 0 22 21 1 0 23 22 1 0 24 4 1 0 25 24 1 0 M END
10,217
-0.719527
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7,326
COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 1.2689 -0.2157 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -0.6678 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -1.6983 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -2.0867 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -3.1041 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -3.7702 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -4.8872 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 -5.4449 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3452 -6.5314 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 -7.2218 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 -8.2540 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 -8.6074 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9293 -7.9204 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -6.8877 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 -6.0714 -2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 -4.5858 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -4.2956 -1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -3.4727 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1284 -9.6410 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8370 -10.0608 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8851 -8.9195 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.3944 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -2.3673 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -1.4253 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.6164 -2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 23 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 1 0 6 22 2 0 8 9 1 0 8 7 1 1 9 10 2 0 11 10 1 0 11 21 1 0 12 19 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 16 1 0 15 14 1 0 17 16 1 0 17 8 1 0 18 17 1 0 18 5 1 0 20 19 1 0 23 22 1 0 24 4 1 0 25 24 1 0 M END
10,220
-0.385799
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0.250345
5.491258
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7,327
CC1=C(O)c2ccccc2C(=O)C1=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9607 0.0421 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 0.0111 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 1.1523 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.1863 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 2.3992 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 2.4026 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4892 1.2016 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 -0.0100 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 -0.0258 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -1.3253 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -2.3965 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -1.2920 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -2.3540 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 2.3847 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 14 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 12 1 0 11 10 2 0 12 2 1 0 12 13 2 0 M END
10,221
-0.045975
5.764264
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3.540201
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7,328
Cc1cccc2c1ccc1cc(C(C)C)ccc12
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8615 0.0370 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 0.0134 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 1.2011 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.2118 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 0.0292 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -1.2125 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -1.2160 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -2.4720 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -3.6511 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -3.6950 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 -2.4771 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -2.5710 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 -3.7910 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 -5.0024 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.9267 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -6.3318 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -7.0308 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -7.2640 -1.0657 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 11 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 15 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 16 1 0 14 15 2 0 16 17 1 0 18 16 1 0 M END
10,222
-0.040277
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0.030152
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4.628657
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7,329
C[C]1[CH][C@H]2C(=C(C)CC[C@H]2C(C)C)CC1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.0941 -0.7910 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.0204 0.1880 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3438 -1.1705 1.2881 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2820 -0.0008 1.4964 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4485 -0.1405 2.5062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8761 1.2666 2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 2.1060 3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 2.0191 2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 1.0942 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 1.1026 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -0.3135 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 3.1024 3.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -1.2095 3.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -1.5728 4.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -0.9069 4.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 11 1 0 2 3 1 0 4 3 1 1 4 9 1 0 4 5 1 0 5 6 1 0 5 13 1 1 6 7 1 0 8 12 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 13 14 1 0 13 15 1 0 M RAD 2 2 2 3 2 M END
10,223
-0.330998
1.381726
-0.160973
-5.006895
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4.269466
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7,330
Cc1ccc2c(c1)[C@H](C(C)C)CC[C@H]2C
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0455 0.2477 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 0.0012 0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8556 -1.5113 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -2.0329 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.3661 2.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5670 0.1493 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 0.7756 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 2.1788 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 2.9522 2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.3410 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 0.9474 3.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 3.1659 4.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -1.8165 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -1.2516 3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -3.3486 2.1930 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 4 5 1 0 6 5 1 0 6 11 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 1 6 13 14 1 0 15 13 1 0 M END
10,224
0.039277
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0.201364
6.209638
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7,332
COc1cc2nc3occc3c(OC)c2cc1OC
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 1.2027 -0.9387 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 0.0922 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -0.2523 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 0.8396 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 0.6079 -3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -0.6965 -3.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -1.7863 -3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -1.5314 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -3.1055 -3.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -3.2702 -4.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 -4.3306 -5.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -3.7348 -6.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 -2.3799 -6.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -2.0744 -5.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -0.8475 -5.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -4.0763 -3.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -5.4260 -3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 2.1268 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 2.4492 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 18 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 9 7 1 0 9 16 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 1 0 14 15 2 0 14 10 1 0 15 6 1 0 17 16 1 0 18 19 1 0 M END
10,227
-1.399822
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2.297819
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4.264024
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7,336
C=CCc1cc2c(c(OC)c1OC)OCO2
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0102 0.3722 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.3576 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 1.2803 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.6518 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 3.5350 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 3.0889 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 1.7653 -2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 0.8389 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -0.6401 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -0.9235 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 -1.5378 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 4.1731 -2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 5.2621 -2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 4.9138 -1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 2.9880 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 4.0610 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 4 15 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 8 1 0 9 10 1 0 11 10 2 0 12 13 1 0 12 6 1 0 13 14 1 0 14 5 1 0 16 15 1 0 M END
10,231
-0.60051
1.671392
0.064007
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0.220412
5.662689
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7,337
c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.7542 -0.8607 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.1164 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 0.4723 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -0.1348 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -1.1140 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -1.4756 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 0.1993 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 1.3693 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 1.0748 -0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -0.2308 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.7954 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 -0.9779 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -2.3403 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 -3.0176 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2564 -2.3455 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 -0.9877 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -0.3086 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 2.7689 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 3.6769 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 5.0115 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 5.4695 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 4.5800 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 3.2443 0.0930 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 11 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 12 10 1 0 12 13 2 0 14 13 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 12 1 0 18 8 1 0 18 23 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END
10,232
-1.329544
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0.225223
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4.149736
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7,341
O=C1c2ccccc2C(=O)C1(O)O
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.9703 1.1038 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.2704 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -1.2226 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 -0.7711 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 0.6011 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 1.5544 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.8147 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 1.8632 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 -0.5763 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -1.5682 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -2.7701 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -0.8186 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -0.6551 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 10 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 9 1 0 8 7 2 0 9 10 1 0 9 13 1 0 10 11 2 0 12 9 1 0 M END
10,236
3.614294
0.782469
-0.142934
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4.400081
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7,342
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
RDKit 3D 27 32 0 0 1 0 0 0 0 0999 V2000 2.0748 -2.9975 4.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -2.0013 3.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.7196 3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 0.3896 2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 0.5512 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 1.8231 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 1.8695 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 0.7117 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -0.5422 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -0.6140 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -1.9702 1.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8982 -2.4716 0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5156 -3.8377 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -4.6614 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -5.9709 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -6.4355 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -5.6341 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -4.2985 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -7.7521 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -8.1048 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -6.9605 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -3.8782 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -4.2002 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -2.5988 -0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 1.0488 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 2.4574 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.9731 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 10 5 1 0 11 2 1 1 12 13 1 0 12 11 1 0 13 18 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 16 1 0 20 19 1 0 21 20 1 0 21 15 1 0 22 24 1 0 22 14 1 0 23 22 2 0 12 24 1 6 25 8 1 0 26 25 1 0 26 27 1 0 27 7 1 0 M END
10,237
2.026373
-0.262027
3.717666
-5.488536
-1.151042
4.337495
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7,343
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RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2620 -1.1015 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 -0.0156 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 0.2126 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.6450 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -1.7258 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -1.9504 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -0.3639 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 0.8814 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 1.1847 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 2.5403 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 2.9293 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 1.9672 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 0.6443 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.2052 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 -1.1491 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.4044 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -2.6704 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 -2.2281 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 -1.9837 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -3.5137 -0.1273 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 16 1 0 7 4 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 18 1 0 15 16 2 0 16 17 1 0 18 19 2 0 20 18 1 0 M END
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RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 12.1528 6.7284 -4.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3714 6.4912 -5.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3205 5.3558 -4.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3581 5.6870 -3.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7555 5.9243 -2.0841 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0851 4.3214 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 3.1124 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1521 1.9004 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9887 1.8555 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3792 3.0721 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9100 4.2846 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 0.5121 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5284 0.3201 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6195 -0.3800 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7641 -0.5470 3.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8126 -0.0170 3.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7179 0.6764 3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5769 0.8448 2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6841 0.1979 -0.8731 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 0.2892 -2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 0.5085 -3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -0.4481 -2.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 -0.0280 -3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 -1.8107 -3.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 6 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 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 12 19 1 1 20 19 1 0 21 22 1 0 21 20 1 0 23 22 1 0 24 22 1 0 M END
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RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.0314 -1.1761 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 0.1518 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 1.2008 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 0.8827 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.4540 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.4540 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -1.4936 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -1.1759 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 0.1520 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.2009 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 0.8828 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7953 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0137 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 12 2 0 7 5 1 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 4 1 0 14 13 2 0 M END
10,241
0.000122
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O=c1c2ccccc2nc2n1CC[C@H]2O
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.1304 -0.6570 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.1789 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.4183 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 1.2783 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 2.2027 -1.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 3.4626 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 4.5236 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 5.7875 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 6.0298 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 4.9972 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 3.7116 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 2.6271 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 2.7125 2.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -0.1562 -0.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0787 -0.2521 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 12 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 10 1 0 11 12 1 0 12 13 2 0 14 4 1 0 14 1 1 0 14 15 1 6 M END
10,242
0.579139
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O=C(O)c1ccnc2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5454 -0.5589 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 0.8482 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.4581 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 0.6896 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -0.7424 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.3374 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -1.4605 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.7482 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.6632 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 1.3661 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -2.9627 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -3.5584 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -3.6419 -0.7291 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 7 1 0 5 6 1 0 7 11 1 0 7 8 2 0 9 8 1 0 10 4 1 0 10 9 2 0 11 12 2 0 13 11 1 0 M END
10,243
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C[C@H]1[C@@H]2CNC[C@@H]1c1cccc(=O)n1C2
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 2.3450 0.6968 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 1.5794 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5191 1.3399 -0.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5248 2.2953 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 3.1847 -1.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 3.8628 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 3.1225 0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2433 3.2798 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 3.9588 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 3.8758 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 3.1197 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.3731 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.6796 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 2.5038 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 1.7267 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 5 1 0 3 4 1 6 5 6 1 0 7 6 1 1 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 12 1 0 14 8 1 0 15 3 1 0 15 14 1 0 M END
10,245
4.16644
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O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@H]12
RDKit 3D 18 21 0 0 1 0 0 0 0 0999 V2000 -3.9104 -0.9214 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 0.5908 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 0.8675 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 0.1496 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 0.7252 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -0.0008 1.3766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3613 -1.4828 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -2.0403 0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4181 -1.3022 -0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6878 -1.6692 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -1.9793 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -0.7734 -0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.1599 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 1.2261 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 1.3686 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 0.4458 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -0.7044 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -1.5983 -2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 1 1 0 3 2 1 0 4 3 1 0 4 9 1 0 4 5 1 0 6 5 1 6 6 7 1 0 8 7 1 0 9 8 1 0 9 10 1 1 11 12 1 0 8 11 1 6 12 13 1 0 13 14 2 0 13 6 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 12 1 0 18 17 2 0 M END
10,246
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Cn1cccc1-c1cccnc1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9883 0.1428 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -0.0062 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.0542 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 0.5685 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -0.8444 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -1.1903 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -2.5330 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -2.8792 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -4.0977 -0.7352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 -5.0615 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -4.8480 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -3.5696 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 7 1 0 6 2 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 M END
10,249
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O=C1C[C@@H](c2ccccc2)Oc2ccccc21
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -2.4569 0.8306 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -0.5524 0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2592 -1.2829 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.6327 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.4240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.8151 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 0.5806 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.3614 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.7709 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 1.6090 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.8281 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -1.3880 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -2.1473 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -2.8704 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -2.8368 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 -2.0812 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 -1.3650 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 3 4 1 0 3 2 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 11 2 0 10 9 1 0 2 12 1 6 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END
10,251
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CC(=O)NC(=O)c1ccccc1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3078 0.8919 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.5706 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -1.1677 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -1.2963 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -0.8747 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 0.2762 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9040 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -1.4366 -2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -2.2618 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -3.6015 -3.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 -4.0965 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -3.2611 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -3.7582 -0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 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 12 13 1 0 M END
10,252
1.479798
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RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8410 -1.7998 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -0.9713 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 0.4101 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 0.9762 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 0.1579 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -1.2316 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 0.6275 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -0.1975 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 1.9549 -0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 2.4849 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 2.3143 -2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 3.2567 -2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 1.0492 -2.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 2.3395 -0.2236 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 5 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 4 1 0 M END
10,253
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7,357
Cc1cc(C)c(C=O)c(C)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9470 -0.0502 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -0.0080 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 1.2076 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 1.2652 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.0547 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -1.1929 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.1912 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -2.5205 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 0.1229 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5119 -0.8270 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 2.6326 -0.2106 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 6 1 0 9 5 1 0 10 9 2 0 11 4 1 0 M END
10,254
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C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0055 0.3401 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 0.1891 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 1.0837 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -1.0129 -0.5471 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6622 -1.1263 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -2.5371 -0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -3.3309 -0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6698 -2.4104 -0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7198 -2.5098 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -3.9186 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 -4.7539 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -4.2317 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -3.7734 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -4.2792 -2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -3.5446 -3.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 8 1 0 4 2 1 1 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 12 1 0 10 11 2 0 7 13 1 6 14 13 2 0 15 13 1 0 M END
10,255
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O=Cc1c[nH]c2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.1680 -0.6516 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.7567 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 1.4381 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.6692 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -0.7503 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -1.4096 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -1.1810 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.0341 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 1.0646 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -2.5337 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -2.8062 -0.0240 O 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 10 1 0 7 5 1 0 8 9 1 0 8 7 2 0 9 4 1 0 11 10 2 0 M END
10,256
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RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 3.5171 0.8978 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.3444 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.4246 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -0.4287 -1.5852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5744 -1.6810 -2.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8524 -1.7513 -3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -2.7833 -1.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -4.0184 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 0.8232 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 0.9874 -2.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 1.7092 -2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 2.9458 -3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 3.9827 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 4.4260 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 5.4415 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 5.4870 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 4.6429 -1.3395 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9170 5.6011 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 7.0059 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 6.8217 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.4994 -1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 9 1 0 4 2 1 0 5 4 1 0 5 7 1 0 5 6 1 6 8 7 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 16 15 1 0 17 16 1 0 18 19 1 0 17 18 1 6 19 20 1 0 20 16 1 0 4 21 1 1 M END
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2698 -2.8731 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 -2.4746 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -2.7624 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -1.8550 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -2.1514 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -1.3044 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 -1.3233 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 -0.2920 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 0.4295 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 -0.2587 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9525 0.0087 2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -2.2270 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 1 0 6 10 1 0 7 6 2 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 7 1 0 M END
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0081 0.1366 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.0845 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -1.1328 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -1.1323 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 0.0853 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 1.2814 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 1.2810 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 0.1385 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.4569 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -2.4579 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 10 1 0 3 4 1 0 4 9 1 0 5 4 2 0 5 8 1 0 6 5 1 0 7 2 1 0 7 6 2 0 M END
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RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 -1.0501 -0.7321 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -0.8197 1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1146 -2.1171 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0211 -3.0634 1.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7821 -2.1120 2.3845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3605 -0.7962 2.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -2.1194 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -3.4433 2.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -4.5548 3.3701 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -5.4281 3.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -5.3483 3.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -3.7861 4.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -2.4750 3.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -4.0199 2.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.9310 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -0.4898 1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -0.4342 2.2712 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 -0.0835 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -1.8747 2.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 0.5704 3.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 14 1 1 4 5 1 0 5 7 1 0 5 13 1 1 6 5 1 0 8 7 1 0 8 9 1 0 9 11 1 0 9 12 1 0 10 9 2 0 3 15 1 6 16 17 1 0 16 1 1 0 17 19 1 0 17 20 1 0 18 17 2 0 M END
10,267
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O=C(O)c1ccoc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1953 0.0736 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 1.1277 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 0.6900 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.6603 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -1.1108 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -2.5502 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -3.4314 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -2.8603 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 8 6 1 0 M END
10,268
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COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7847 -1.4696 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -0.6577 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.7752 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.3101 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 0.8168 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 1.8551 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 3.1847 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 3.5028 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 2.5205 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 1.1712 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 0.2217 0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 2.9024 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 2.2760 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 4.4296 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 2.4287 2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 4.2546 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 3.9951 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 2 4 1 0 3 2 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 2 0 9 12 1 0 10 9 1 0 10 11 1 0 12 15 1 0 13 12 1 0 14 12 1 0 16 7 1 0 17 16 1 0 M END
10,269
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C=C1CC[C@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 0.9698 -0.4004 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.2216 -0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3260 -1.4663 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -2.0932 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -1.5298 1.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7357 -0.0586 1.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7977 0.6169 2.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 1.1761 3.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4976 2.0358 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 2.2649 3.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 3.2387 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.2838 4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -0.8568 4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -1.8632 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -3.1391 3.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 6 2 1 6 3 2 1 0 3 4 1 0 5 4 1 6 5 14 1 0 6 5 1 0 6 7 1 0 7 9 1 6 7 8 1 0 8 12 1 1 9 10 1 0 9 8 1 0 11 9 1 0 13 12 1 0 14 15 2 0 14 13 1 0 M END
10,270
0.036568
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CC[C@@H](C)c1cnc(CC(C)C)c(=O)n1O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 2.8193 -1.0234 -3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -1.4027 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -0.5653 -1.4007 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3369 -0.8799 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -0.6543 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 0.4265 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 0.3578 -1.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -0.7926 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -2.0077 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -3.1580 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 -1.8286 -1.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -2.9925 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 -0.8802 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 -1.5679 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 -0.7756 -3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9161 -1.7700 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 1 5 11 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 13 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 1 0 14 16 1 0 14 13 1 0 15 14 1 0 M END
10,272
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O=C(O)c1ccncc1C(=O)O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6435 1.1100 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.0009 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.1547 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.2386 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.2581 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -0.0278 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 0.2861 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 1.3965 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -0.6563 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -2.6245 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -3.4699 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -2.8997 0.2153 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 6 1 0 7 9 1 0 8 7 2 0 10 5 1 0 10 12 1 0 11 10 2 0 M END
10,273
0.322897
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COc1cc(OC)c(C(=O)O)cc1OC
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.9945 -1.5501 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.5876 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -0.4091 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 0.8340 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 2.0101 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 1.9486 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 0.7021 -3.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.4909 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.7513 -3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -1.7303 -3.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -2.9228 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 3.1396 -3.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 3.1044 -4.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 3.1813 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 4.0738 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 14 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 8 1 0 9 11 1 0 10 9 2 0 12 6 1 0 13 12 1 0 15 14 1 0 M END
10,276
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Cc1cccc2ccc(C(C)C)cc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9642 -0.1718 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -0.1871 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -1.3837 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -1.4373 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -0.2791 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 0.9784 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 1.0331 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 2.3077 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 3.4829 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 3.4062 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 2.1944 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 4.8277 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 5.5417 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 5.7349 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 11 1 0 7 8 1 0 7 6 1 0 8 9 2 0 9 12 1 0 9 10 1 0 11 10 2 0 12 13 1 0 14 12 1 0 M END
10,277
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COC(=O)c1ccccc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 9.4491 2.7174 2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6537 1.7260 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 1.8417 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 2.7501 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 0.7357 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 -0.4488 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -1.5231 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -1.4196 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -0.2470 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.8264 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 2.0089 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 2.0120 1.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1804 3.2218 2.3924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2396 4.5402 1.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2385 4.5051 0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4031 3.2426 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2819 2.0748 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 3.0787 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 4.2853 -2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 4.4846 -3.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8310 5.4654 -2.3469 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2459 6.8943 -2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2760 7.2821 -3.7223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2031 6.2109 -4.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 4.9525 -4.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 7.4963 -4.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 7.8494 -1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 4.9768 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 4.6226 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 5.6770 2.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 3.1133 3.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 31 1 1 14 13 1 0 14 30 1 1 15 29 1 1 15 14 1 0 16 17 1 0 16 15 1 0 17 12 1 0 16 18 1 6 19 18 1 0 20 21 1 0 20 19 1 1 21 22 1 0 21 28 1 1 22 27 1 6 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 23 26 1 6 M END
10,278
4.038846
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4.957914
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7,378
CC(=O)c1cc(O)ccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0343 -0.1583 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.0941 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 1.2444 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -1.0160 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -0.7645 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -1.8272 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -3.1075 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -3.3671 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -2.3271 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -4.6168 1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.4535 1.6377 O 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 9 2 0 4 5 1 0 5 11 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 8 1 0 M END
10,279
-0.624812
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O=[N+]([O-])c1ccc(O)cc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3782 -0.0531 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 1.1594 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 1.2262 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 0.0398 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -1.1851 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -1.2370 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -2.4062 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 -0.0218 0.0175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 2.5679 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 3.4669 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 2.7272 0.4330 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 8 1 0 4 5 2 0 6 7 1 0 6 5 1 0 9 3 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
10,283
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4.751108
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7,383
O=c1[nH]ccc2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4247 0.7243 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -0.6812 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.3884 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -0.7068 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 0.7126 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 1.4108 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 1.3876 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 0.6582 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.7190 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -1.4939 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -2.7189 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 1 0 10 11 2 0 M END
10,284
-0.788424
3.32179
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-5.722554
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4.802809
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7,384
Cc1ccnc2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9803 -0.1342 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.1121 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.2801 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -1.2318 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 -0.1205 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0574 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 2.2645 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 3.4853 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 3.5510 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 2.3967 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 1.1205 0.0122 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 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 10 1 0 11 2 1 0 M END
10,285
-2.428885
0.256043
0.047343
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-1.311589
4.87628
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7,387
CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 5.4902 -2.4892 -3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -2.5324 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 -1.8706 -1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -2.4443 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9041 -2.1373 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 -0.4184 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 0.4515 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 1.9479 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 2.8761 -2.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9210 4.3510 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7157 2.6897 -2.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6246 2.1479 -3.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 2.4186 -2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 1.8635 -3.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6500 1.0656 -4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 0.8229 -5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 1.3516 -4.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0310 0.0393 -6.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -0.2599 -6.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3675 2.1699 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6473 2.9643 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5754 3.4664 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3089 3.2058 -1.9247 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 1 0 4 5 1 0 7 8 1 0 7 6 1 0 9 11 1 0 9 10 1 1 9 8 1 0 12 13 2 0 12 11 1 0 13 23 1 0 14 20 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 16 1 0 19 18 1 0 20 21 2 0 21 22 1 0 23 22 2 0 M END
10,290
-1.4425
0.276051
-0.586957
-4.794646
-0.963283
3.831363
-26,693.298444
7,388
Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0134 -0.6457 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 0.7087 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 1.3891 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.7592 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 1.4037 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.7811 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -1.4166 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -1.3451 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 1.4075 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 0.6778 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -0.6153 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -1.3851 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -2.6108 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.4413 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 6 2 0 8 1 1 0 8 6 1 0 9 2 1 0 10 9 1 0 10 14 1 0 11 12 1 0 11 10 2 0 12 1 1 0 13 12 2 0 M END
10,291
5.937925
7.67826
-0.451467
-6.030043
-1.548328
4.481715
-19,894.411546
7,389
Nc1ccc(-c2ccccc2N)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5509 -1.2019 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -0.1184 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 1.1257 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 1.3221 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 0.2307 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.0128 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 0.3620 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -0.5781 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 -0.5061 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 0.5223 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 1.4691 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.3871 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 0.6364 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 2.5975 -0.6018 N 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 5 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 4 1 0 M END
10,292
2.053855
0.212622
-0.54123
-5.006895
-0.117009
4.889886
-15,619.649338
7,390
O=c1c2ccccc2sc2ccccc12
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.7129 -0.7965 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 0.6030 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.3789 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.7672 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -0.6361 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -1.3993 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -1.3794 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -2.6102 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.6277 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -1.3831 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -0.7722 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 0.6278 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 1.3962 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.7762 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 1.8617 -0.0060 S 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 7 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 4 1 0 15 14 1 0 M END
10,295
-0.007865
2.407174
0.012124
-5.945688
-1.853095
4.092592
-26,493.863144
7,391
C[C@H](C(=O)O)c1ccccc1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.6306 -0.4380 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 0.2825 0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0567 1.6337 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 2.8192 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 4.0604 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 4.1322 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 2.9575 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 1.7208 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -0.6397 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -1.8333 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -0.0302 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 8 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 10 2 0 9 2 1 0 11 9 1 0 M END
10,296
-1.284764
4.350812
0.597961
-6.879038
-0.593208
6.28583
-13,590.401386
7,392
C[C@H](N)[C@H](O)c1ccccc1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.9661 -1.7370 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -0.3141 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3360 0.4098 -0.4577 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6643 -0.3184 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 -0.2974 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -0.9857 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 -1.6983 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -1.7144 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 -1.0302 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.5939 -1.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.4970 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 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 3 10 1 6 11 2 1 0 M END
10,297
-1.535179
-0.224648
2.596942
-6.258619
0.138778
6.397397
-13,081.892546
7,393
CN(C)c1ccc([C]([NH])c2ccc(N(C)C)cc2)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8192 -0.2297 2.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7546 1.9581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.7292 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 0.9872 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 0.1669 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.3849 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 1.4384 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 2.2607 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 2.0484 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 1.7442 -3.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6790 2.9444 -3.6340 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6894 0.6287 -4.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 0.8163 -5.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 -0.1813 -6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -1.4396 -6.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -1.6211 -5.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.6119 -4.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -2.4525 -6.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -2.1522 -8.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -3.6505 -7.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 17 1 0 12 10 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 15 1 0 19 18 1 0 20 18 1 0 M RAD 2 10 2 11 2 M END
10,298
-1.188095
-3.262333
2.266756
-4.936145
-0.546949
4.389196
-22,440.876725
7,394
O=C(O)[C@@H](O)c1ccc(Cl)cc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.6079 0.8968 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.0288 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.1249 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.9150 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -1.0381 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.1308 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 -0.3393 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6163 0.8750 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 1.4991 1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 1.1335 -0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -0.8119 -1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 0.2919 -0.1321 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 7 1 0 6 1 1 0 7 8 1 0 8 9 2 0 10 8 1 0 7 11 1 6 12 3 1 0 M END
10,299
0.348473
-2.065565
-2.632903
-6.895365
-0.900697
5.994668
-27,073.414461
7,395
O=NC1=C(NO)CCCC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6629 1.5282 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 0.4035 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.9665 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -0.9774 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.1643 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 1.5438 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 0.0580 -0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 1.0529 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -2.1599 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -3.1973 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 1 1 0 7 8 1 0 7 5 1 0 9 4 1 0 9 10 2 0 M END
10,300
-0.178976
4.762089
-1.299065
-5.28173
-1.932008
3.349721
-13,455.248359
7,396
c1ccc2c(c1)OCCO2
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.3564 0.6643 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -0.6728 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -1.4309 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -0.7035 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -1.3951 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -0.6958 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 0.7015 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.3971 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.7019 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.4258 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 8 1 0 M END
10,301
-1.49174
-0.002147
0.000579
-5.649084
0.187759
5.836842
-12,519.84189
7,397
COc1cc2c(cc1OC)[C@H](C)NCC2
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0104 -0.2986 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 0.0241 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1065 -0.6469 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -2.0460 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -2.7164 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -1.9720 -3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -0.5833 -3.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 0.0893 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 1.6035 -2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 2.1145 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 1.4664 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -2.6937 -4.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -1.9826 -5.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -4.0842 -2.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 -4.8269 -3.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 2 0 5 14 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 8 3 1 0 9 10 1 0 10 11 1 0 11 2 1 0 12 6 1 0 13 12 1 0 15 14 1 0 M END
10,302
-1.387132
1.166453
-1.732469
-5.504863
0.220412
5.725275
-18,304.571452
7,398
CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 1.7091 1.5151 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 0.2889 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.2100 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -0.3964 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.0706 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.6118 -3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -1.8011 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 -2.2729 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -1.5958 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -2.5791 -4.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -2.1435 -5.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -2.9585 -6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -4.2060 -6.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -4.9702 -7.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -4.5038 -8.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -3.2719 -8.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -2.4790 -7.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 -1.1573 -8.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.8367 -9.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.3558 -7.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 9 2 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 7 1 0 11 10 2 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 17 1 0 18 20 1 0 19 18 2 0 M END
10,303
-0.150972
-0.689119
9.598584
-5.594661
-2.473515
3.121146
-24,362.509942
7,400
CN(C)CCN(Cc1cccs1)c1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.0028 0.7561 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -0.6152 0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -1.4901 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -1.0851 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 -2.3584 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 -2.7342 -2.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -3.6232 -2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -5.0959 -2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -5.6759 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4679 -7.1063 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -7.6010 -2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -6.3211 -2.9933 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 -2.2424 -3.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -1.1918 -3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7279 -0.7074 -3.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 -1.2365 -5.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -2.2786 -5.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 -2.7826 -4.6832 C 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 5 1 0 7 8 1 0 7 6 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 1 0 13 14 2 0 13 6 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 M END
10,306
-0.856338
-0.115727
1.285262
-5.074923
-0.272114
4.802809
-29,695.579407
7,402
c1ccc2c(c1)CCc1ccccc1N2
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 0.5273 1.8155 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.8009 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.7161 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 1.0455 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 0.0973 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -1.2360 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.5901 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -0.6328 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -1.1260 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.5603 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -1.4504 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -1.0259 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.3143 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 1.1962 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 0.7944 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 1 0 9 8 1 0 10 15 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 1 1 0 M END
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RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 -0.3628 0.3154 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 0.7441 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 0.0637 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.8294 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.7060 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -1.6677 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.5165 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -3.3815 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -2.9555 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -3.3254 2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 -2.5120 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -1.7057 2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -1.9591 1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -4.7042 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -5.5445 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -6.8718 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -7.5354 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -8.8362 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -8.8761 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -7.6956 -1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 6 1 0 4 3 1 0 5 1 1 0 5 4 2 0 7 8 1 0 7 6 2 0 8 14 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 9 1 0 13 12 1 0 15 16 1 0 15 14 2 0 16 17 2 0 18 17 1 0 19 18 2 0 20 19 1 0 20 16 1 0 M END
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RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3437 1.3137 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.0880 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -0.2740 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.4882 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.3622 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -1.1175 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 0.2326 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 0.4764 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.8265 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 2.0712 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.9830 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 1.1971 0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -0.3790 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.6047 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 11 1 0 14 13 2 0 M END
10,310
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Nc1nc(N)nc(Nc2ccc([As]3SC[C@@H](CO)S3)cc2)n1
RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 -0.5485 -0.7136 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 0.5718 0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4791 1.6717 0.9510 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 0.1596 0.8222 As 0 0 0 0 0 3 0 0 0 0 0 0 0.7681 -1.6131 0.7730 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 0.2900 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 1.3276 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 1.3816 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 0.4011 -3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.6403 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -0.6778 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.5365 -5.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -0.2070 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 0.2854 -7.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -0.4344 -7.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 -1.5450 -7.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -1.9237 -6.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -1.2997 -5.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -3.0593 -5.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -0.0142 -9.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 0.3296 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 1.5346 2.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 21 1 1 4 6 1 0 4 3 1 0 5 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 0 13 18 1 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 19 1 0 17 18 2 0 20 15 1 0 21 22 1 0 M END
10,311
2.997635
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C=C(C=O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.6150 -0.8203 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.1063 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -0.6162 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -1.6440 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 1.1780 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 2.4044 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 3.6053 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.5966 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 2.3817 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 1.1807 -1.0206 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 2 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 M END
10,312
1.926483
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O=C(NO)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5272 -0.0783 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 1.1849 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 1.3018 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.1504 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -1.1148 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -1.2270 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 0.2105 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.7139 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.4004 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 1.3502 0.2071 O 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 4 1 0 7 9 1 0 8 7 2 0 9 10 1 0 M END
10,313
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7,411
Nc1ccc(/N=N/c2ccccc2)c(N)c1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0080 -1.9526 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.8663 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -0.7939 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.8180 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -2.9082 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -2.9736 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.8659 -0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -0.8326 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -0.8546 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.3048 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 0.3745 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -0.6808 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 -1.8385 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -1.9105 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -0.6278 -1.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 1.3200 0.6943 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 8 2 0 7 4 1 0 9 8 1 0 9 10 2 0 10 16 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END
10,317
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CCCCN(CCCC)CCOC(=O)c1ccc(F)cc1
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 4.0601 0.2321 1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3055 -0.3563 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -0.2087 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -1.0276 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 -1.0891 -2.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -2.1369 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -2.6318 -4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -3.2806 -4.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -3.8549 -5.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 0.2146 -3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 0.9454 -3.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 0.3219 -4.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 0.6746 -5.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 1.3810 -5.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 0.1175 -6.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.6060 -6.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 -1.0793 -7.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 -0.8189 -8.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2809 -0.1041 -9.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 0.3644 -8.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2274 -1.2740 -9.7955 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 16 2 0 15 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 15 1 0 21 18 1 0 M END
10,319
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O=Nc1ccc(NNC(=O)c2ccccc2)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1693 1.5806 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.3210 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -0.1688 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 0.6012 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 1.8716 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 2.3564 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.1393 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.8938 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -1.2361 -0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 -1.7080 0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -2.2282 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -2.6806 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -3.2564 -2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -3.3915 -2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -2.9375 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 -2.3642 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8073 -3.9969 -3.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9856 -4.1099 -3.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 2 0 9 7 1 0 9 10 1 0 11 16 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 14 1 0 M END
10,320
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OCc1ccc2c(c1)OCO2
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.4229 -0.4380 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.8012 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 0.5254 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.8480 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -1.4841 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -1.4106 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.5360 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 0.8413 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.4001 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.0958 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.3510 -0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 7 10 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 3 1 0 11 10 1 0 M END
10,322
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CCC[C@H](O)[C@H](C=O)CC
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.1547 -0.0024 2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 0.4729 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 1.1338 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 1.5625 -0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1452 2.3865 0.0535 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2352 1.8196 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7671 0.4171 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 2.7333 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 2.6999 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 0.4654 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 5 6 1 6 7 6 1 0 8 5 1 0 9 8 2 0 4 10 1 6 M END
10,324
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c1ccc2c(c1)COC2
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.8222 0.8945 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 0.6694 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 1.5823 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.0951 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -0.2822 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1938 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.7028 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.4310 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -0.4107 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 1 1 0 9 8 1 0 M END
10,327
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c1ccc2c(c1)CCO2
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.3589 -1.6189 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -0.4825 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.7830 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 0.5227 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 1.5055 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.0812 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -0.2776 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -1.2476 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.8399 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 9 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 1 1 0 M END
10,329
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O=C(O)c1cc2ccccc2o1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.1305 0.6139 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 -0.7929 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -1.4302 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -0.6026 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.8049 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 1.4240 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 1.2488 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 0.1214 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -1.0159 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -0.0889 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 -1.1390 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 1.0145 -0.3708 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 10 1 0 8 7 2 0 8 9 1 0 9 4 1 0 10 11 2 0 12 10 1 0 M END
10,331
4.174505
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Cc1ccc(N)c(N)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9044 0.0670 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 0.0822 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.2900 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 1.3343 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 0.1202 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -1.0851 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -1.1138 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 0.1894 -0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 2.5473 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 9 1 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 M END
10,332
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