Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
7,584
C[C]CC[CH]O.[CH2][C@@H]1[CH]CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
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10,574
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RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 5.6895 1.6855 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 1.9952 -0.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1362 1.9805 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 1.5978 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 1.3654 -2.4717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1524 1.0114 -2.1295 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2314 -0.4651 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -1.4565 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 -1.1036 -2.9086 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9803 0.3547 -3.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5185 0.7340 -3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -0.2143 -4.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -1.6671 -4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -2.5170 -4.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -3.9763 -4.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -4.7113 -4.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -4.5105 -4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -3.5403 -3.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -2.1181 -3.8938 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1043 1.2405 -3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 3.3461 -1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 2 3 1 0 2 1 1 1 4 3 1 0 5 6 1 0 5 4 1 1 6 20 1 6 6 7 1 0 6 2 1 0 8 7 1 0 9 8 1 6 10 9 1 0 10 5 1 0 10 11 1 1 12 13 1 0 12 11 1 0 13 19 1 0 14 13 2 0 14 15 1 0 15 17 1 0 16 15 2 0 17 18 1 0 19 18 1 1 19 9 1 0 M END
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RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.0118 1.0265 5.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 1.2176 4.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 1.2039 3.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 2.3751 2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 3.6753 3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 4.7089 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 4.4626 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 3.1673 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 2.1341 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 0.4170 1.2846 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 0.0612 2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -1.2293 2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -2.3823 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -3.6651 2.4366 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6665 -4.8553 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -5.0353 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -6.2865 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -6.5146 -0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -7.8531 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 -8.3701 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -9.7423 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -10.5896 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -10.0771 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -8.7060 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -7.7923 0.7184 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -5.4446 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -4.8183 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 9 1 0 4 3 1 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 9 2 0 10 9 1 0 10 11 2 0 11 12 1 0 11 3 1 0 13 14 1 0 13 12 2 0 15 14 1 0 16 15 2 0 17 25 2 0 17 16 1 0 18 17 1 0 19 20 1 0 19 18 1 0 19 24 1 0 21 20 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 26 18 1 0 27 26 1 0 M RAD 1 14 2 M END
10,579
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RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.6522 -0.3688 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.0821 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9348 -1.2744 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -1.2668 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.0964 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 1.0858 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 1.2587 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 2.4194 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 1.6216 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -2.4430 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 10 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 2 1 0 7 9 1 0 8 7 1 0 M END
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.7286 0.6531 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.0401 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.9599 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 1.4340 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2336 1.8634 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 3.2785 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 4.4000 -0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8193 3.9282 0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4739 2.5281 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 4.9291 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 5.6046 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 5.1115 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 5.6841 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 4.5856 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 5.6472 -2.5123 C 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 2 1 1 5 4 1 0 6 5 1 0 6 7 1 0 7 14 1 0 7 13 1 1 7 8 1 0 8 9 1 0 8 10 1 6 10 11 2 0 12 10 1 0 15 14 2 0 M END
10,583
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2813 -0.2141 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -0.0013 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -1.2552 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.2419 -0.0913 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -0.3180 -0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -1.0897 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -2.9247 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 -3.1921 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -4.5090 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -5.5310 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 -5.2440 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -3.9319 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 6 2 0 5 4 2 0 7 4 1 0 7 12 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M END
10,585
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.7953 -1.1675 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -0.3740 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 1.0499 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.7430 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 1.3227 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 3.2396 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 4.1775 -0.0707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 3.3181 -1.9868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 3.9069 0.8077 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 7 1 0 6 4 1 0 6 9 1 0 8 6 1 0 M END
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RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 1.4928 -0.6679 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 0.2976 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6611 1.5691 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 1.3395 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 0.8491 -1.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8885 -0.4413 -0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8509 -0.3233 0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3732 0.5288 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.2318 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.7056 1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2768 -0.3757 2.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -1.6670 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -1.8492 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 -0.5691 -3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 0.6898 -2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 1.8342 -3.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 1.7574 -4.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 0.5010 -5.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 -0.6494 -4.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 0.3406 -6.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 10 1 0 3 2 1 0 5 4 1 6 4 3 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 10 11 1 1 10 9 1 0 6 12 1 6 13 12 1 0 14 15 2 0 14 13 1 0 15 5 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 20 18 1 0 M END
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CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.3016 -0.6393 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.5680 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 0.7670 0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8350 1.0095 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.0210 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 0.2763 4.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 1.5877 4.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 2.5873 3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 2.3050 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 1.8504 6.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 0.8409 7.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4669 6.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.7374 5.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.9736 8.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 2.2463 8.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 0.9614 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 1.1497 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 2.2188 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -0.2760 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -1.0308 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 -0.4998 2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 13 1 0 7 10 1 0 8 7 2 0 9 8 1 0 10 11 2 0 11 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 16 3 1 0 16 19 1 0 16 18 1 0 17 16 1 0 19 21 1 0 20 19 2 0 M END
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7,603
CC(=O)[C@H]1CCOC1=O
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 1.4538 0.5344 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 0.1480 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -0.0241 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -0.0326 -1.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0598 -0.1702 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -1.5750 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -2.1514 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -1.3373 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -1.6366 -2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 5 1 0 4 2 1 1 6 5 1 0 7 8 1 0 7 6 1 0 8 4 1 0 9 8 2 0 M END
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2.05227
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Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 1.5790 -0.0194 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 0.1310 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.2859 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 1.2066 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -0.0128 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.1641 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -1.0950 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.1480 0.1865 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5837 -1.5395 1.5107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2700 -2.2254 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -3.6341 1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -4.2585 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -3.5959 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -4.2911 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -5.6471 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -6.2976 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -5.6131 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -6.2490 2.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -7.6311 1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -1.8202 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -0.0736 -2.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 2.2711 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 8 7 1 1 7 2 1 0 8 13 1 0 8 9 1 0 9 10 1 0 9 20 1 1 11 10 1 0 12 17 2 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 19 1 0 16 17 1 0 17 18 1 0 21 5 1 0 22 4 1 0 M END
10,603
2.376642
3.134109
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CO[C@@]1(C)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 2.6420 0.6785 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.7401 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1107 -0.8719 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -2.0642 -2.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1856 -2.3455 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -1.7836 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -0.9614 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -2.0420 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -1.4545 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -1.7363 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -2.6133 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -3.2101 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -2.9232 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -3.5457 -2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -3.3469 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -4.0308 -3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -1.7575 -3.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -2.3645 -4.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -2.0421 -5.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -1.1049 -6.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -0.4941 -5.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -0.8161 -4.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -1.5556 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -2.9713 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 23 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 2 0 6 8 1 0 6 7 1 0 7 2 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 15 5 1 0 16 15 2 0 4 17 1 6 18 17 2 0 19 18 1 0 20 21 1 0 20 19 2 0 21 22 2 0 22 17 1 0 24 23 1 0 M END
10,606
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2.228175
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4.713012
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7,611
CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.8846 0.0203 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 0.0477 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -1.1011 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -1.0575 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 0.1550 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.2516 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.2850 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 1.2834 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 2.3239 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 2.6104 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -2.3844 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -3.1107 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -2.3755 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -2.8796 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 -2.7533 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 -3.1731 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -3.7545 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -2.0931 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 5 1 0 7 10 1 0 8 9 2 0 8 7 1 0 11 4 1 0 11 14 1 0 12 11 1 0 13 12 2 0 13 3 1 0 15 16 1 0 15 14 1 0 16 18 1 0 17 16 1 0 M END
10,612
1.204537
-3.095412
-0.802802
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5.050433
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7,612
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1122 0.6924 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -0.6896 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.4422 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.7687 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 0.6662 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 1.3711 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 2.8360 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 3.3488 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 3.4619 0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.3285 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 -1.5281 0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -2.7254 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -0.9151 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -2.7851 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 11 1 0 5 4 1 0 5 10 1 0 6 7 1 0 6 5 2 0 7 9 1 0 8 7 2 0 11 12 1 0 13 11 2 0 14 3 1 0 M CHG 4 7 1 9 -1 11 1 12 -1 M END
10,613
-4.122659
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4.18239
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7,613
c1ccc(C(c2ccccc2)c2ccccc2)cc1
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2595 1.1448 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 0.2861 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 -0.3505 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1351 2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 0.7309 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 1.3648 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 -0.7873 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 0.1740 2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -0.0034 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 0.8318 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 1.8649 3.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 2.0518 3.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 1.2149 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -2.1214 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.2270 4.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -3.4589 4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -4.6074 4.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -4.5155 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -3.2837 2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 1 0 7 14 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END
10,614
0.028497
-0.022619
-0.060576
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5.989226
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7,614
CC(=O)N(c1ccccc1)c1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 3.4877 -1.1064 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -0.1038 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.3221 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 1.0783 -1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.1364 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 2.5064 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 3.5571 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 4.2564 -2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 3.8911 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 2.8355 -2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 1.2762 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 2.2509 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 2.4570 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.6912 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 0.7246 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 0.5225 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 11 1 0 4 2 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 M END
10,615
3.630339
1.078702
0.308194
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5.284451
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7,615
CCCCN(CCCC)[C@H](C(N)=O)c1ccc(OC)cc1
RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 2.6603 -2.5029 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -2.4178 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 -0.9826 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -0.2592 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -0.9281 -2.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -0.3710 -3.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -1.4053 -4.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -2.0276 -4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -3.0618 -5.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -1.1298 -2.3718 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4710 -2.0019 -3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -1.4729 -4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8186 -2.2960 -5.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -3.6830 -5.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 -4.2308 -4.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.3982 -3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1952 -4.5819 -6.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9518 -4.0849 -7.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 0.1798 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 1.2662 -2.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 0.0317 -1.3608 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 10 5 1 6 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 19 1 0 11 16 2 0 11 10 1 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 16 1 0 17 14 1 0 18 17 1 0 19 21 1 0 20 19 2 0 M END
10,616
3.122004
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5.145673
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7,616
O=C(O)CCC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.3095 2.9827 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 1.9380 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 0.5895 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 0.4094 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 1.4705 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 2.7689 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 0.8410 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -0.5772 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.8544 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.9882 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -1.8382 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -0.5982 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -1.4223 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -0.8715 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 0.5272 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.3841 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -1.7153 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 -1.1909 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -3.2332 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -3.9965 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 -4.1456 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -5.2122 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -3.0111 1.8785 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 9 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 16 2 0 8 7 1 0 8 13 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 3 1 0 13 14 1 0 14 15 2 0 14 17 1 0 16 15 1 0 17 18 2 0 19 17 1 0 20 19 1 0 20 21 1 0 21 23 1 0 21 22 2 0 M END
10,617
-7.453221
3.876821
-3.40835
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3.757892
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7,617
CNc1c(C)n(C)n(-c2ccccc2)c1=O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9443 -0.1047 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.1426 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 0.8143 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 0.2693 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 0.8006 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -1.0382 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -1.3091 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -2.5634 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 -1.8090 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.5529 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 -3.3239 2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 -3.3491 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 -2.5948 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -1.8333 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 2.0812 -0.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 3.2191 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 6 7 1 0 6 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 16 1 0 15 3 1 0 M END
10,618
-4.110717
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0.815279
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RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 4.3854 -2.5486 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -1.2033 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -0.2374 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 1.0724 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.1271 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 1.9190 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 0.6007 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -0.4662 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 3.0755 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 3.1591 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4015 4.3962 3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5168 4.4892 4.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 5.5337 3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8232 6.7863 4.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 7.8399 3.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 7.6715 3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 6.4296 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2215 5.3610 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 4.1652 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 6.1192 2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 7.0756 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 8.6815 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 9.8735 2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 9.0791 4.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 9.2836 5.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 2.0392 3.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9662 2.1338 2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 2 0 10 26 1 0 10 11 1 0 11 12 2 0 13 11 1 0 13 14 2 0 15 14 1 0 15 24 1 0 16 22 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 9 1 0 19 18 1 0 20 17 1 0 21 20 1 0 23 22 1 0 24 25 1 0 27 26 1 0 M END
10,643
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7,638
CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 3.9645 -0.3869 2.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 0.4176 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 0.3736 0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4283 1.1392 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 2.2176 -1.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 1.6172 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.7628 -2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.9481 -0.6723 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7744 2.4614 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 3.1487 -0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1522 4.4927 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4549 5.5923 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 5.9922 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 5.4705 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 5.9112 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 6.9017 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 7.4307 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 7.0087 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 7.6047 1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 7.2251 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 6.2346 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 5.3375 -3.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 5.7657 -3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 4.8642 -1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 4 3 1 0 5 6 1 0 5 10 1 0 5 4 1 0 6 7 1 0 8 7 1 6 8 9 1 0 8 3 1 0 10 9 1 6 11 10 1 0 11 12 1 0 12 21 2 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 20 1 0 22 15 1 0 23 22 1 0 11 24 1 1 M END
10,651
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7,639
COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3[C@H]1C2
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 3.1711 1.1597 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 0.2061 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -0.1922 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 0.6851 -2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 0.2059 -4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -1.1303 -4.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.5876 -5.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5264 -0.7200 -6.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -1.2380 -7.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -0.4141 -8.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -0.8690 -9.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -2.1993 -9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 -3.0261 -8.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -2.5557 -7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -3.4785 -6.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 -2.9784 -5.5139 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -3.8747 -4.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -3.4656 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -2.0066 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -1.5153 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6365 -2.5721 -10.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 -3.8797 -11.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 0.0085 -10.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4578 -0.2606 -10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 1.9628 -2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 2.8652 -3.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 25 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 19 1 0 7 16 1 0 7 6 1 0 7 8 1 1 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 3 1 0 21 12 1 0 22 21 1 0 23 11 1 0 24 23 1 0 26 25 1 0 M END
10,653
1.139475
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7,641
CC1=CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.7636 0.0266 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 0.1258 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -0.8683 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -0.8111 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 0.2943 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3589 1.6079 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8621 1.4107 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 2.7620 1.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9416 2.3767 2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.9161 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.0495 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 -1.4772 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4018 3.1898 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 4.5359 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 3.3028 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 2 2 0 4 3 1 0 5 4 1 6 5 11 1 0 6 5 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 10 2 0 8 13 1 6 13 14 1 0 15 13 1 0 M END
10,657
0.079622
0.179515
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0.922466
6.966115
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7,642
O=c1ccc2ccc3occc3c2o1
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -0.2405 -2.0537 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.9519 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.6575 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 0.5137 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 1.6109 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 1.0413 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -0.3342 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 0.3779 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -0.9066 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.9725 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.1532 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 2.5376 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 1.5075 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 3 4 2 0 4 8 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 3 1 0 8 14 1 0 9 1 1 0 9 8 2 0 9 10 1 0 11 10 2 0 12 11 1 0 12 14 1 0 13 12 2 0 M END
10,658
2.104846
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4.476273
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7,643
C=CCc1cc(OC)c2c(c1OC)OCO2
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 1.5106 -1.4390 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -0.4973 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -0.8011 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -2.0678 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -2.2490 -2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -1.1884 -3.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 0.1110 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 0.2749 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 1.3172 -3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 1.5404 -3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 2.6482 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -1.2975 -4.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -2.3605 -5.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -3.6073 -2.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -4.2284 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -3.3107 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 4 16 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 10 1 0 9 7 1 0 10 11 2 0 12 6 1 0 13 12 1 0 14 5 1 0 14 15 1 0 15 16 1 0 M END
10,659
-1.902364
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5.624593
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7,644
Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9316 -0.0256 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.0073 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 1.1607 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 1.1513 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.0364 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -0.0804 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -1.1924 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -1.2299 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -2.2878 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5024 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 2.4881 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 3.1873 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 2.4313 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 4.9064 -0.0737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 7 1 0 6 5 2 0 7 10 1 0 7 8 1 0 8 9 2 0 11 12 1 0 11 4 1 0 12 13 2 0 13 3 1 0 14 12 1 0 M END
10,661
0.159977
2.10504
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5.074923
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7,646
O=C1c2ccccc2C(=O)N1O
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 1.9822 1.0691 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.3076 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -1.2381 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -0.7433 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 0.6324 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 1.5603 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 0.8513 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 1.8791 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -0.4530 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -1.4788 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -2.6670 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -0.7023 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 7 1 0 6 5 1 0 7 8 2 0 9 10 1 0 9 7 1 0 9 12 1 0 10 11 2 0 M END
10,665
3.23705
0.621553
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4.966078
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7,648
O=C1C=Cc2ccccc2C1=O
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4463 -0.7110 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 0.6846 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 1.3985 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 0.7242 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 -0.6891 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -1.3927 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.3958 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -0.7715 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 0.6935 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 1.2904 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 1.4969 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 2.7125 -0.0638 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 11 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 9 10 2 0 9 8 1 0 11 9 1 0 12 11 2 0 M END
10,667
-4.205941
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7,650
COc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.9064 -0.2174 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.7392 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.1000 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.8546 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 1.5252 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 2.7599 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 2.6498 -0.6091 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8704 2.0010 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 0.8854 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 0.3045 -3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 0.8309 -4.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 1.9410 -4.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 2.5229 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 4.0422 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 4.2341 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0759 5.4814 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2863 6.5828 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 6.4090 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 5.1426 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9515 7.7690 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 8.9154 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 14 1 0 7 6 1 6 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 20 1 0 17 18 2 0 19 18 1 0 20 21 1 0 M END
10,669
-0.200271
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0.128941
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5.390575
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7,653
O=C(O)c1ccc2c([N+](=O)[O-])cccc2n1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.3141 -0.7054 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -1.3566 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.6225 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 0.8151 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 1.4727 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.7261 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -0.6825 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.3347 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -1.5348 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -1.0620 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 -2.8536 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 1.4368 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 0.7036 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 2.9043 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 3.5914 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 3.3596 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 1 0 4 12 2 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 10 2 0 9 7 1 0 11 9 1 0 12 13 1 0 14 12 1 0 14 16 1 0 15 14 2 0 M CHG 2 14 1 16 -1 M END
10,677
4.457015
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0.128346
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4.356543
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7,654
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2770 1.0479 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 1.1205 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 1.2135 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 1.0731 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 1.0893 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -0.0789 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -0.0757 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 1.0815 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 2.2356 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 2.2473 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -1.2472 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -1.8044 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0047 -1.2595 2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -3.1799 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -1.1793 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -2.3543 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -2.4938 2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -3.4077 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 5 4 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 2 0 10 9 1 0 11 7 1 0 11 12 1 0 12 13 2 0 14 12 1 0 15 6 1 0 15 16 1 0 16 17 2 0 18 16 1 0 M END
10,678
-2.092803
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6.26134
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7,657
C=CCN1C(=O)O[C@@H](C)C1=O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.6377 0.1234 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -0.1106 -0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0572 0.9031 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 2.1104 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 0.1516 0.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 -1.2176 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -2.1067 1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.3875 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 0.6922 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.8071 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4595 0.1228 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 8 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 9 1 0 6 5 1 0 6 7 2 0 8 6 1 0 10 11 2 0 10 9 1 0 M END
10,683
-0.494327
1.205743
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6.830058
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7,658
N[C@H](CO)Cc1c[nH]c2ccccc12
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 2.2612 -0.1630 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 1.2406 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 1.8677 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 1.0542 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -0.3644 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.9663 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -0.8726 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 0.2287 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 1.3866 -0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -2.3067 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -3.1859 0.8407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0763 -2.5331 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -2.2735 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -4.5062 0.6032 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 5 1 0 8 9 1 0 9 4 1 0 10 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 6 M END
10,684
-0.461124
2.839343
0.220149
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5.202817
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7,659
OCCc1c[nH]c2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.5268 0.1211 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.5127 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 2.0715 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2023 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -0.2058 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.7398 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -0.7825 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.2692 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 1.4609 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -2.2334 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -2.7542 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -2.7091 -2.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 8 2 0 8 9 1 0 10 7 1 0 11 10 1 0 12 11 1 0 M END
10,685
-2.33984
2.752824
0.839107
-5.423229
-0.225854
5.197375
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7,662
CC1=C(C)C(=O)C=CC1=O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9395 -0.0813 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 0.1130 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 1.3045 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 1.3420 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 2.4119 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.0662 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -1.1087 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -1.1650 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -2.2497 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 2.6640 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 10 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 6 7 2 0 7 8 1 0 8 2 1 0 8 9 2 0 M END
10,688
-0.594144
0.327094
0.01937
-7.104893
-3.251761
3.853132
-12,519.756799
7,663
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 2.5272 -1.6560 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -1.3779 2.8018 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9360 -2.4227 3.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3571 -3.8962 3.2467 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4949 -4.3162 4.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2199 -3.9941 5.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -3.4851 6.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -4.3357 6.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -3.7086 3.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -4.7017 3.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -2.3628 2.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -0.1584 2.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -0.4508 0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 10 1 1 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 5 9 1 6 3 11 1 6 2 12 1 6 13 1 1 0 M END
10,690
0.071692
0.33326
-2.685538
-7.572928
-0.059865
7.513063
-20,745.819832
7,664
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6956 1.2383 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.2002 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.0095 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -1.2288 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -1.2140 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 0.0015 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 0.0336 -0.0561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.7086 0.0226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.7367 0.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -0.0008 0.0229 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 2.7254 -0.0557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 2.4261 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 9 1 0 5 4 2 0 5 8 1 0 6 5 1 0 7 6 1 0 11 2 1 0 12 1 1 0 M END
10,693
-1.497298
2.610176
0.730359
-6.291272
-1.254445
5.036827
-70,356.578095
7,665
Cc1cc(C)c(C)c(O)c1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0426 0.0070 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 0.0146 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 1.2286 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 0.0929 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -1.1258 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -1.1932 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -2.5282 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -2.3248 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 0.0634 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 2.6432 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 11 1 0 4 5 2 0 5 10 1 0 6 5 1 0 6 9 1 0 7 6 2 0 8 7 1 0 M END
10,694
1.205563
0.689315
-0.002121
-5.562007
0.258508
5.820515
-12,646.019941
7,669
Cc1cc(C)c(O)c(C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9693 0.0621 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 0.1012 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 1.3134 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 1.3680 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 0.1595 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -1.0803 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -1.0787 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 -2.3802 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 0.1438 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 2.6908 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 10 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 8 1 0 7 6 1 0 M END
10,698
0.028154
1.32951
0.004269
-5.529353
0.193201
5.722554
-11,576.183437
7,671
O=C(O)c1cccs1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1919 -0.0225 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 1.1992 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 1.0601 0.2802 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -0.6805 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -1.0924 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -1.5939 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -2.7895 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -1.0494 0.3242 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 6 8 1 0 7 6 2 0 M END
10,700
-2.482643
4.030635
0.145681
-7.036864
-1.711596
5.325268
-20,178.995443
7,673
Cc1ccccc1C(C)C
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0823 0.5733 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.3306 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 1.4519 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 1.3496 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 0.0925 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 -1.0322 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -0.9517 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -2.2759 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -2.6433 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -2.4025 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 1 0 10 8 1 0 M END
10,703
-0.364507
-0.216374
0.063619
-6.266782
0.11973
6.386512
-10,598.944406
7,675
CC(=O)c1ccc(O)c(O)c1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0306 -0.0311 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.2244 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -1.3586 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.9081 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.6916 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 1.7499 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 3.0296 -2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 3.2625 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 2.2153 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 4.0507 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 1.5739 -2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -0.5059 -1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 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 10 7 1 0 11 6 1 0 12 5 1 0 M END
10,706
-0.855192
0.737614
0.286973
-5.913034
-1.52928
4.383754
-16,614.327806
7,678
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.3051 0.0152 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 1.2655 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.3600 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 0.2032 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 -1.0444 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -1.1458 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -2.4665 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -2.5976 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -3.5187 0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 0.2320 -0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 1.0794 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -0.6335 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 2.7141 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 3.5615 -0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 2.8923 0.7037 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 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 4 1 0 10 12 1 0 11 10 2 0 13 15 1 0 14 13 2 0 M CHG 4 10 1 12 -1 13 1 15 -1 M END
10,709
-1.828721
-1.188353
1.302988
-8.236886
-3.559249
4.677637
-22,579.599001
7,679
O=C(O)C(=O)c1ccccc1C(=O)O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0991 -1.1912 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.7422 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 0.6223 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.5468 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 1.0924 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -0.2760 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 2.0233 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 1.8060 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 3.2275 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 3.4164 1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 3.9781 0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 2.9932 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 3.6471 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 3.5313 -0.4579 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 7 1 0 5 6 1 0 7 9 1 0 8 7 2 0 9 10 2 0 11 9 1 0 12 4 1 0 12 14 1 0 13 12 2 0 M END
10,710
-2.273089
-5.662548
0.374007
-7.243671
-2.623178
4.620493
-19,665.4586
7,682
C=CC[C@@H](C(=O)NC(N)=O)C(C)C
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.4368 -0.6448 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 0.0947 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.7129 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 1.5727 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0241 2.3839 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 2.4300 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.5243 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 1.6270 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 1.3038 1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 2.0989 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 2.4966 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 2.3935 -2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 2.9808 -1.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 8 1 0 4 5 1 1 6 5 1 0 7 6 2 0 8 9 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 M END
10,715
2.636303
2.028263
-0.889121
-6.729376
-0.42994
6.299436
-16,668.566864
7,684
CCc1ccc(C)c2ccc(C)c-2c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.0466 1.0249 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 0.6694 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.6056 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -0.4831 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -1.4488 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -1.1736 -3.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -2.3945 -3.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -3.4568 -3.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.9333 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -3.6643 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -3.1279 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -1.8065 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -5.1672 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 0.1767 -4.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 12 2 0 4 3 1 0 5 9 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 13 1 0 10 11 2 0 11 12 1 0 14 6 1 0 M END
10,719
-0.837223
0.225672
0.678121
-4.840905
-1.659894
3.181011
-14,778.555026
7,686
Cc1ccccc1C#N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9919 -0.0748 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 -0.0556 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.1468 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 1.1683 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -0.0253 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -1.2387 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -1.2571 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -2.5182 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.5378 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 3 0 M END
10,721
1.65264
3.935343
-0.028336
-7.053191
-1.349685
5.703506
-9,899.808656
7,688
O[C@@H]1CCCc2ccccc21
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -2.4817 0.7111 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -0.6619 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -1.4884 -0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0263 -0.6837 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 -1.3725 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -0.6912 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 0.7061 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 1.3983 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.7223 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 1.5115 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -2.1013 -1.3548 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 8 9 1 0 9 10 1 0 3 11 1 6 M END
10,723
0.229272
1.697454
0.297931
-6.5008
-0.149663
6.351137
-12,612.883165
7,689
O=C1CCCc2ccccc21
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.4459 0.7074 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 1.4810 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 0.7134 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 1.3883 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.6891 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.7091 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -1.3936 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -0.6959 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.4819 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -2.7020 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -0.6971 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 11 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 8 3 1 0 9 11 1 0 10 9 2 0 M END
10,724
0.398962
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CCN(C(C)=O)c1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2346 -1.3980 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -0.0079 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 0.9458 -1.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.6598 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.7262 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 3.4108 -2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 3.0416 -3.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 1.9789 -4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 1.2843 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 1.0118 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.2922 -0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 2.0298 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 3 1 0 10 11 2 0 12 10 1 0 M END
10,727
-2.959204
1.615355
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5.904871
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7,693
Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.3333 -0.6968 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -1.3527 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -0.6751 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 0.7056 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 1.3967 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 0.7660 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 1.4281 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 1.3968 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 0.6611 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -0.6230 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -1.4155 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -2.6285 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 1.4379 -0.1029 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 4 1 0 5 6 1 0 6 1 1 0 7 6 2 0 8 9 1 0 8 4 1 0 9 10 2 0 11 3 1 0 11 10 1 0 12 11 2 0 13 9 1 0 M END
10,729
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8.343137
0.4995
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4.468109
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7,695
CCN(C)[C@@H](C)[C@H](O)c1ccccc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.0307 -0.0107 3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 1.4917 3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 2.0652 2.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 3.5054 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 1.6099 2.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2741 1.7727 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 2.2135 3.5576 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5972 1.3519 3.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 1.6339 3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9644 0.8247 3.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7861 -0.2792 4.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 -0.5674 5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 0.2449 4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 3.5389 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 1 0 5 7 1 0 5 6 1 6 7 8 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 7 14 1 6 M END
10,734
0.472705
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7,696
CCN(CC)C(=O)c1ccncc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9391 0.4558 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 0.5199 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.7864 -1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.3736 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -0.8662 -3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -1.3399 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -2.2721 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -0.8145 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.6525 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -0.2623 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.0180 0.5172 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 -0.1867 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -0.5928 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 6 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END
10,735
-3.28508
2.154691
0.758122
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5.387854
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7,697
CN(C)c1ccc(C(=O)c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.8583 -0.3344 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -0.3385 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.5107 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 0.6402 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 1.7232 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 2.7213 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 2.6907 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 1.5943 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 0.6000 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 3.6886 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 3.3991 3.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 5.0678 3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 5.7564 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 7.0627 2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 7.6897 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 7.0142 4.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 5.7190 4.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 12 1 0 10 11 2 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 M END
10,737
-3.459156
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4.106198
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7,699
C=C(c1ccccc1)c1ccccc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.0293 0.4442 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 0.2694 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.1661 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.6534 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 1.4854 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 2.8505 -2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 3.3766 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 2.5435 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.8236 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -2.0844 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -3.0926 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -2.8636 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -1.6197 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -0.6129 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 9 1 0 3 8 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 M END
10,740
0.292358
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5.064039
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7,700
COc1cc(CO)cc(OC)c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3577 -0.0232 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -0.0084 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -1.0525 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -0.7581 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.7644 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -3.0999 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -3.3966 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 -2.3805 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.6956 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -4.6511 1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -5.7555 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 -1.4422 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -2.2330 3.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 12 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 8 1 0 10 7 1 0 10 11 1 0 12 13 1 0 M END
10,741
-0.22655
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7,701
COc1cc(C(=O)O)cc(OC)c1O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.6470 -1.2372 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 0.0214 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.9558 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 2.2079 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 3.2259 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 2.9841 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 1.7467 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 0.7258 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -0.4670 -1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 1.3711 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 2.3247 -4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 4.5780 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 5.3401 -2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 4.9458 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 3 2 1 0 5 12 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 10 7 1 0 11 10 1 0 12 14 1 0 13 12 2 0 M END
10,742
2.349056
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5.050433
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7,702
COc1cc(/C=C/C(=O)O)cc(OC)c1O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8030 -1.1685 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.0125 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 1.1441 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 2.2706 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 3.4855 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 3.5527 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 2.4326 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 1.2213 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.1448 -0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 2.3610 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3852 3.5310 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 4.6872 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 4.8171 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 6.0592 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 6.0576 1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 7.2430 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 4 5 1 0 5 12 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 8 1 0 10 7 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 14 1 0 M END
10,743
7.319779
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CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.6359 -3.3833 -3.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 -3.0146 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -2.9804 -3.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -2.6987 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -2.2436 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -3.1949 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0741 -2.7969 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3151 -1.4394 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 -0.4943 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -0.8722 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 0.2535 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 1.4102 -1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.1365 -1.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 0.8450 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3255 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 2.2577 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 2.7148 -3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 2.2295 -4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 1.2840 -3.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 0.8280 -4.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 1.2847 -5.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.1731 -4.3320 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 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 22 1 0 20 19 1 0 21 20 2 0 M END
10,745
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5.510305
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O[C@@H]1CCc2ccccc2C1
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -2.4868 0.6773 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 1.4947 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 0.7060 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.3874 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 0.7018 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.6949 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -1.3814 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -0.7002 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -1.4908 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -0.6865 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6925 -1.4155 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 8 1 0 9 10 1 0 10 11 1 6 M END
10,747
0.691733
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6.35658
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7,706
O=C(O)c1cc2ccccc2oc1=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.5310 -0.5445 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 0.7903 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 1.3320 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 0.5222 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -0.8190 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.3408 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -1.5685 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -1.0102 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.3829 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 0.9847 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 1.0798 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -1.8566 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -3.0120 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -1.2672 -0.4266 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 7 1 0 5 6 1 0 8 12 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 4 1 0 12 13 2 0 14 12 1 0 M END
10,752
-6.934677
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4.39736
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N#C[C@@H](O)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.5512 -0.0251 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.1922 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.2112 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 0.0145 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -1.2052 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -1.2221 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 0.0428 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3442 -0.0087 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -0.0669 2.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -1.0591 -0.9471 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 7 4 1 0 7 8 1 0 8 9 3 0 7 10 1 6 M END
10,758
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0.796784
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6.370185
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7,714
C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 4.2941 -3.2749 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -2.6392 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9037 -1.1317 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -0.7833 -0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.6457 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 1.4616 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 1.1133 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 1.2855 -3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 0.4720 -3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 0.8198 -2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -3.2203 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -4.3760 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -4.9416 1.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -4.8724 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -4.1899 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -4.7017 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -5.8947 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -6.5777 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -6.0692 0.0444 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 4 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 10 5 1 0 11 12 1 0 11 2 1 0 12 13 2 0 14 19 1 0 14 12 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 M END
10,770
-1.245545
1.057063
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4.816415
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7,716
O=C(NNc1ccccc1)c1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2372 2.4414 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 1.7102 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1740 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 1.3647 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 2.1147 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 2.6456 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.8198 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 1.2611 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.2457 -0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.9123 -0.8178 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.6884 -2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.9714 -2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -0.8431 -4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.4334 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -0.1528 -4.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -0.2780 -3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 8 2 0 7 4 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 M END
10,774
-2.827807
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1.456803
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4.3511
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7,717
Cc1ccccc1OC[C@H](O)COC(N)=O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 5.3895 -2.8328 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -1.4471 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.3384 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 0.9459 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.1280 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 0.0377 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.2393 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -2.3665 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.2470 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -3.6227 0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0953 -4.6676 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -5.9632 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5707 -6.7391 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -6.4073 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -7.9639 0.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -4.0088 1.8278 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 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 16 1 1 11 12 1 0 11 10 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END
10,775
-2.619964
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-0.750024
-5.771535
0.223133
5.994668
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7,718
CNCCc1ccc2c(c1)OCO2
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 4.0793 0.1891 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 1.4556 -3.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.7098 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 2.3285 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 3.7857 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 4.7779 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 6.0967 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 6.4597 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 5.5134 -3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 4.1663 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 7.8294 -2.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 8.3283 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 7.2246 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 2 0 7 6 1 0 7 13 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 8 1 0 11 12 1 0 12 13 1 0 M END
10,776
-1.178536
-1.040339
0.013655
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0.296604
5.594661
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7,719
CC(=O)Nc1ccccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1803 2.3324 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 2.5336 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 3.6455 1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 1.3647 1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 1.1952 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 2.2634 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9965 2.0263 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4715 0.7318 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -0.3401 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -0.1048 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -1.4932 0.8883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 4 1 0 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 M END
10,777
-0.438065
-1.531952
-0.134861
-6.201475
-0.590487
5.610988
-24,486.484413
7,720
CC(=O)Oc1ccccc1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4509 1.5489 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.0068 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 1.8247 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 1.3251 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 -0.0206 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8582 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.3403 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.2019 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -1.7032 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -1.4320 1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -2.6234 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 7 1 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
10,778
-0.636388
-0.079531
-1.481889
-6.514406
-0.065307
6.449098
-13,590.564602
7,721
CCOC(=O)COc1ccc(Cl)cc1Cl
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 8.5875 0.1689 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -0.0988 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 0.7769 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 0.3762 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 -0.6582 1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 1.3556 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 2.6840 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.4644 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7394 4.7908 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 5.6715 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6222 5.2296 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 3.9246 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 3.0471 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8448 6.3416 2.5986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 5.3473 -0.6196 Cl 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 6 1 0 4 5 2 0 7 6 1 0 7 8 1 0 8 13 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 13 12 1 0 15 9 1 0 M END
10,780
0.491908
-1.886242
-0.557249
-6.307599
-0.780967
5.526632
-41,719.033901
7,722
C[C@H]1CCCCN1CCCOC(=O)c1ccccc1
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 1.2604 2.1959 2.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 2.3566 1.5099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8553 3.5089 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 4.8946 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 4.9818 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 3.8034 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.4791 1.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 2.0441 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 1.8405 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 0.9474 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 0.7144 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 1.6772 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 2.7059 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 1.3360 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7157 0.1375 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0763 -0.1289 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0234 0.7959 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 1.9914 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2508 2.2612 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 7 2 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 12 1 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END
10,782
-0.076047
-0.890028
-1.231621
-5.379691
-1.118388
4.261303
-22,551.963052
7,723
Cc1ncsc1CCCl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0787 -0.5999 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -0.4894 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.6550 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 0.2607 -0.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.4069 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.6474 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 2.0716 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 2.8516 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 4.5573 -0.9231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 7 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 8 9 1 0 8 7 1 0 M END
10,783
0.525076
-0.908498
0.070566
-6.628693
-0.88437
5.744323
-31,200.42592
7,726
Oc1ccc(O)c(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3946 -0.0723 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.1699 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 1.2494 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 0.0743 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -1.1676 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -1.2386 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -2.4362 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 0.1407 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.4245 -0.0776 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 7 1 0 6 1 1 0 8 4 1 0 9 3 1 0 M END
10,787
-0.088957
1.513403
-0.050352
-5.295336
0.19048
5.485815
-12,459.980562
7,727
CN1CSC(=S)N(C)C1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8275 0.2824 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.0089 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -1.3252 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -1.6700 -1.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -0.8223 -2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -1.2443 -4.4878 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.8824 -2.5656 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 0.9795 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -3.0692 -2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 2 1 0 9 4 1 0 M END
10,788
-0.635838
-0.791025
5.844413
-5.567449
-0.726544
4.840905
-29,998.378278
7,728
O=C1C=C[CH][CH][CH][C]1O
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 1.7751 0.0560 -0.4191 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7271 -1.0344 0.3983 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8535 -1.9100 0.2450 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0493 -1.2840 -0.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4019 0.2180 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 0.5114 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 1.3345 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.3323 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -1.9869 -0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 4 9 1 0 4 5 1 0 4 3 1 0 5 7 1 0 6 5 2 0 8 7 2 0 M RAD 4 1 2 2 2 3 2 4 2 M END
10,789
-2.889587
-1.827666
0.79672
-6.09535
-1.978268
4.117083
-11,446.878303
7,730
CC[C@H](Br)CBr
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.3893 -1.0432 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -0.0717 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 1.0019 -1.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0211 2.0333 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 3.1880 0.0933 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 0.1713 -2.7795 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 3 6 1 6 M END
10,792
0.085043
-0.671415
0.545653
-7.738918
-1.186416
6.552502
-144,357.010663
7,731
O=C(CCl)CCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7606 -0.0826 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -0.1874 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.0521 2.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -0.4662 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 0.9094 0.8510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -1.6736 -1.0609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 5 4 1 0 6 1 1 0 M END
10,793
-0.36641
-0.063706
-0.436567
-7.551159
-2.013642
5.537517
-30,268.103038
7,732
COC(C)OC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9645 0.1114 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -0.6444 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 -0.4737 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -0.8848 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -1.9974 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -2.7868 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 2 1 0 5 6 1 0 M END
10,795
-0.108316
-0.213244
-0.043701
-7.080402
2.566034
9.646436
-8,404.812677
7,733
Cc1ccco1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.9861 0.0104 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.1626 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 1.2384 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.7199 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.6338 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -0.9925 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 2 2 0 3 4 1 0 4 5 2 0 6 5 1 0 M END
10,797
-0.227193
0.505799
-0.002906
-5.782419
0.634025
6.416445
-7,329.215758
7,734
C[C]1[N]CCN1
RDKit 3D 6 6 0 0 1 0 0 0 0 0999 V2000 1.1367 0.0887 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.0275 -0.0589 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3056 -1.0599 -0.1592 N 0 0 0 0 0 2 0 0 0 0 0 0 4.7270 -0.6688 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 0.8696 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 1.2109 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 M RAD 2 2 2 3 2 M END
10,798
0.002741
2.593309
-0.716865
-5.80691
0.990494
6.797404
-7,258.241177
7,735
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8962 0.0166 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 0.0701 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 1.2647 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 1.2771 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 0.1100 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -1.1030 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -1.1483 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -2.2773 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.3255 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.2483 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -3.4181 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 2.5629 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 3.5853 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 2.5403 -0.0409 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 4 12 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 7 1 0 9 10 1 0 11 9 2 0 12 14 1 0 13 12 2 0 M CHG 4 9 1 10 -1 12 1 14 -1 M END
10,800
-3.878338
-1.199833
-0.035701
-7.412381
-3.22727
4.185111
-20,566.202687
7,738
COc1cc([C@H](O)CO)ccc1O
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.9884 0.1075 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -0.1950 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -1.5048 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -1.7040 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -2.9870 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -4.0619 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -3.8715 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.5769 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -5.0487 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7193 -5.7595 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -4.9065 2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -4.6513 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 -0.6504 -2.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 12 1 1 9 10 1 0 10 11 1 0 13 4 1 0 M END
10,805
-0.406386
1.32792
0.11372
-5.627314
0.133336
5.76065
-17,715.641492
7,739
C=C(C)C(=O)Oc1cc(/N=N/c2ccccc2)cccc1=O
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.9804 0.4486 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -0.8503 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -1.4471 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.4564 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.0019 -3.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -2.5762 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -3.4129 -2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -3.6043 -2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -4.4569 -3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -5.2784 -4.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 -5.4982 -4.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -4.9798 -4.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -4.0448 -3.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -3.7761 -3.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2354 -4.5025 -3.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6630 -3.7780 -2.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0612 -3.8257 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9582 -4.5993 -2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3145 -4.5635 -2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 -3.7642 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9001 -2.9960 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5384 -3.0259 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 6 1 0 4 2 1 0 5 4 2 0 7 8 2 0 7 6 1 0 9 15 1 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 13 7 1 0 15 16 2 0 16 17 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 22 21 1 0 M END
10,806
4.240677
-1.495804
1.10209
-6.231407
-2.941551
3.289856
-26,975.391661
7,741
CCOC(=O)C(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.7726 -1.3292 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -0.3303 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.0155 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 1.3315 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 0.6320 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 2.7479 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 2.6046 3.4035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 3.6013 1.3775 Cl 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 6 1 0 5 4 2 0 6 7 1 0 8 6 1 0 M END
10,808
-2.828116
-1.113177
-1.524105
-7.989263
-1.180974
6.808289
-33,385.046795
7,742
[O][As](O)O.[O][S@@H](O)CNc1c[c]ccc1O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.2755 0.1137 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 1.2638 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 1.2591 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 0.1010 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -1.0402 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.0267 0.1881 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7934 -2.5798 0.0202 As 0 0 0 0 0 3 0 0 0 0 0 0 -3.3615 -2.4265 0.4367 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3959 -3.0771 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -3.9121 0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.1721 -0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -0.8171 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -0.7091 -3.0450 S 0 0 1 0 0 0 0 0 0 0 0 0 3.5937 0.6308 -3.4242 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1290 -1.9193 -3.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 2.3463 0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 16 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 10 1 0 9 7 1 0 11 4 1 0 12 11 1 0 13 15 1 6 13 12 1 0 14 13 1 0 M RAD 3 6 2 8 2 14 2 M END
10,810
3.031282
1.402112
3.032794
-5.733439
-0.862601
4.870838
-92,861.455181
7,743
Cc1cccc(C(C)C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9829 -0.0859 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.0303 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 1.1810 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 1.2662 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2929 0.0903 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -1.1245 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -1.1865 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 2.6063 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 3.0598 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 2.5868 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 4 1 0 8 9 1 0 10 8 1 0 M END
10,812
-0.189576
0.196601
-0.078757
-6.242292
0.193201
6.435493
-10,599.140838
7,744
Cc1cc(N(C)C)nc(Cl)n1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0559 -0.2744 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.0360 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.2406 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 1.3572 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.2452 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -0.9050 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -1.1458 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -2.3368 -0.2389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 2.5631 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 2.6702 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.7990 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 6 1 0 9 4 1 0 9 11 1 0 10 9 1 0 M END
10,813
-1.334477
5.551451
0.217661
-6.11984
-0.628583
5.491258
-24,414.86946
7,745
O=C(O)c1cc(O)c(O)c(C(=O)Oc2cc(O)c(O)c(O)c2)c1
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7432 2.7383 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 3.9418 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 5.0419 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 4.9054 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 3.6788 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 2.5798 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2228 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.3175 1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 1.1269 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 -0.0604 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 0.1025 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.0225 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -2.2798 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -2.4154 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 -1.3007 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -3.6417 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 -3.4165 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -1.0046 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 3.6244 -1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 5.9078 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 4.1683 2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 5.2716 3.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 3.0752 3.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 21 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 14 1 0 17 13 1 0 18 12 1 0 19 5 1 0 20 4 1 0 21 22 2 0 21 23 1 0 M END
10,814
-4.58545
2.348293
-4.322133
-5.673574
-1.657173
4.0164
-33,102.799539
7,746
COC(=O)c1ccc(O)c(N)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7511 -0.8546 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.6809 1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.6052 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.5484 1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.7183 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 2.0043 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 2.1779 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7939 1.0491 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -0.2379 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -0.3964 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 1.2289 0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 3.4455 0.4010 N 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 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 11 8 1 0 12 7 1 0 M END
10,815
0.080153
0.879745
-0.055548
-6.09535
-0.857159
5.238192
-16,073.814016
7,748
Cc1ccc([C@@H](C)O)cc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.8885 0.1145 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 0.0849 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 1.2682 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 1.2375 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 0.0229 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -1.1633 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -1.1285 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 0.0078 -0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4096 0.0882 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 -1.1889 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 8 9 1 1 10 8 1 0 M END
10,817
0.948686
0.759513
0.726571
-6.157936
0.179595
6.337532
-11,575.861133