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
5,218
C=C(C)[C@H]1CC=C(C)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.0787 -0.1237 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 0.0097 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 1.2008 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 1.4164 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 0.1603 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8078 -1.0832 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -1.2880 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7120 -2.2812 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 0.0273 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -0.2363 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 0.2114 -2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 1 5 9 1 6 10 9 2 0 11 9 1 0 M END
7,438
0.223092
1.460375
0.675881
-6.397397
0.356469
6.753866
-12,677.24671
5,221
Cc1cc([N+](=O)[O-])ccc1N
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0003 -0.0602 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -0.0833 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.1300 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 1.0937 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -0.1102 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -1.2962 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -1.2823 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 -2.5695 -0.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -2.5493 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -3.6013 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 2.3390 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 11 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 10 1 0 8 6 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
7,441
-3.775959
6.185938
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-6.157936
-1.902076
4.255861
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5,222
Cc1cc([N+](=O)[O-])ccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8886 -0.0362 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 -0.0737 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 1.1234 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 1.1074 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.0988 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -1.2833 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.2768 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -2.5620 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -2.5393 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -3.5920 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 2.3443 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 11 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 10 1 0 8 6 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
7,442
-4.153984
3.804365
0.617348
-6.76475
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4.615051
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5,225
COc1ccc([N+](=O)[O-])cc1N
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2722 0.1252 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.0987 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -1.1079 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -1.0244 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -2.2066 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -3.4314 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -3.5222 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -2.3425 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -4.6586 1.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -4.5526 2.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -5.7319 1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 0.2269 1.4983 N 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 12 1 0 4 5 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
7,447
-3.014955
5.493297
-2.543586
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3.798709
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5,227
O=Cc1cccc([N+](=O)[O-])c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7759 1.1570 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 1.2354 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.0688 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.1777 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.2314 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -0.0842 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -2.5436 -0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -3.5372 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.5626 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 0.1545 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 1.1942 -0.1242 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 9 1 0 7 5 1 0 8 7 2 0 10 11 2 0 10 3 1 0 M CHG 2 7 1 9 -1 M END
7,449
-0.432059
2.150065
0.213897
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4.674916
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5,229
O=C(Cl)c1cccc(C(=O)Cl)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7777 1.2374 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 1.2954 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 0.1101 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.1250 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.1802 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 0.0043 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -2.5412 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -3.5669 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -2.5925 -0.0439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 0.2712 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.3151 -0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -1.2746 -0.2470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 10 3 1 0 12 10 1 0 M END
7,451
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2.926274
0.17086
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5.387854
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5,230
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7632 1.1709 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.2470 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 0.0648 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -1.1885 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -1.2250 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -0.0689 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.5392 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -3.5391 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -2.5443 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 0.1427 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 1.2628 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -0.9153 -0.1608 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 5 1 0 7 9 1 0 8 7 2 0 10 11 1 0 10 3 1 0 12 10 2 0 M CHG 4 7 1 9 -1 10 1 11 -1 M END
7,452
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3.538637
0.157421
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5.279009
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5,232
O=[C]c1ccc(Br)cc1.[CH2]Br
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.4930 1.0461 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 1.3330 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.2975 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -1.0193 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -1.2983 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -0.2681 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -0.6160 -1.1973 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6838 -1.6930 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 2.8108 -0.9673 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8561 0.9594 -1.2841 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.6871 0.3293 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 10 9 1 0 M RAD 2 7 2 9 2 M END
7,454
3.32339
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0.695571
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2.685764
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5,234
COC(=O)c1ccc(O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5161 0.5098 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.3422 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.7991 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -1.6259 -1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -0.9119 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -2.0515 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 -2.2135 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.2277 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -0.0835 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 0.0695 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -1.3267 -0.1438 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 2 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 11 1 0 8 9 2 0 10 9 1 0 M END
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1.287508
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5,237
CC1=CC[C@@H](C(C)C)C=C1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.8884 -0.0167 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 0.1213 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.2846 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 1.3891 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.0834 0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2325 -1.1014 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.0715 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 0.0874 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 -1.1350 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 1.3684 1.1166 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 5 4 1 0 5 6 1 0 5 8 1 1 7 6 2 0 9 8 1 0 10 8 1 0 M END
7,460
0.190711
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CC1=CCC(C(C)C)=CC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7994 -0.1284 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -0.0343 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 1.1291 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.2738 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -0.0327 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -1.1939 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -1.3374 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.0829 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 0.3562 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.1191 -1.5520 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 2 0 5 4 1 0 6 7 1 0 7 2 1 0 8 5 1 0 8 9 1 0 10 8 1 0 M END
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CC1=CC=C(C(C)C)CC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8366 0.1336 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 0.1418 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 1.2113 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 1.1933 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 0.0487 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -1.2553 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -1.0915 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 0.0200 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 -0.4398 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -0.8452 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 8 1 0 6 5 1 0 6 7 1 0 8 9 1 0 10 8 1 0 M END
7,462
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CC(C)c1ccc(N)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2220 0.3043 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -0.0147 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2650 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -1.4322 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -1.6675 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -2.9571 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -4.0742 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -3.8510 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 -2.5567 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -5.3758 -0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 7 1 0 M END
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CC(C)c1ccc(O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8763 -0.2255 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 0.0292 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.9141 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -0.0531 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 1.0632 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 1.0063 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.1896 -4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3206 -3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.2440 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.3173 -5.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 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 M END
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CC(=O)c1ccc(Cl)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1760 -0.4016 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 0.1189 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 1.2763 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -0.8127 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -0.3143 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -1.1268 2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -2.4578 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -2.9803 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -2.1523 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -3.4931 3.9358 Cl 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 6 2 0 6 7 1 0 7 10 1 0 8 7 2 0 9 8 1 0 M END
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CC(=O)c1ccc(N)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.6195 -1.4405 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.0175 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.2992 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 1.0798 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 2.4246 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 3.4580 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 3.1834 2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 1.8401 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.8123 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 4.2130 2.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 M END
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Cc1ccc(C(=O)O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0220 0.0279 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.0791 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 1.3041 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 1.3526 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 0.1700 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -1.0587 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -1.0999 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 0.1463 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -0.8066 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 1.2744 -0.1609 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 8 10 1 0 9 8 2 0 M END
7,470
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CN(C)c1ccc(N)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1384 -0.4445 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 0.1603 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 1.1858 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -0.6278 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -0.2467 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.0096 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -2.1960 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.5891 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -1.8310 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -2.9324 3.8268 N 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 M END
7,472
0.45335
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Cc1ccc([N+](=O)[O-])cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0332 -0.0655 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -0.0451 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.1586 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 1.1849 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 -0.0149 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -1.2297 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -1.2331 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 0.0026 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 1.0911 -0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -1.0721 -0.4371 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 7 1 0 8 10 1 0 8 5 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
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5,251
O=[N+]([O-])c1ccc(Cl)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7617 1.1803 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 1.2530 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 0.0770 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -1.1706 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -1.2434 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.0669 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -0.1439 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 0.9100 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -1.2575 -0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 0.1688 0.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 M CHG 2 7 1 8 -1 M END
7,474
2.926476
0.153698
0.085116
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4.898049
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5,252
Nc1ccc([N+](=O)[O-])cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7570 1.1712 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 1.2461 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 0.0730 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.1736 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -1.2464 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0760 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -0.1458 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.1505 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 1.2670 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -0.9046 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 5 1 0 6 7 1 0 8 3 1 0 8 10 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
7,475
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4.296678
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5,257
CCc1ccc([N+](=O)[O-])cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9351 -0.1772 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.2058 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -0.4899 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 0.5571 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 0.3057 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -1.0171 -4.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.0833 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -1.8087 -2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 -1.2950 -5.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -0.3343 -6.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -2.4728 -5.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
7,480
-1.135607
0.985841
5.031719
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5.034106
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5,258
C=Cc1ccc([N+](=O)[O-])cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7292 0.1240 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.1267 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 1.2998 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 2.6257 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.7030 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 3.4586 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 2.1636 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 1.0963 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 4.5952 -2.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 5.7283 -2.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 4.3494 -3.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 10 1 0 9 6 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
7,481
-1.798949
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2.74443
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4.291235
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5,259
O=[N+]([O-])c1ccc(CCl)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6940 1.1918 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 1.2577 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 0.0671 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.1782 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -1.2247 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -0.0452 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -0.1065 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -0.1776 -1.7707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 0.1271 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 1.2394 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -0.9387 -0.0398 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 9 1 0 3 4 2 0 5 4 1 0 6 7 1 0 6 5 2 0 8 7 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
7,482
-3.423172
-0.094985
1.796169
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5.072202
-25,460.612503
5,261
COc1ccc([N+](=O)[O-])cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2258 -0.2389 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -0.2532 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -1.4467 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -1.3801 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 -2.5406 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.7771 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.8615 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -2.6949 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 -5.0059 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -4.8982 0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -6.0805 0.2158 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 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 10 1 0 9 6 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
7,485
-4.288583
4.195674
0.046463
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4.598724
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5,262
CC(C)c1ccc(C(C)C)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0024 -0.4382 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 0.1402 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 0.2581 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -0.6541 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -0.0578 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -0.7787 3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 -2.1250 3.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.7242 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -2.0053 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -2.9035 4.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -3.3962 5.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -4.0723 4.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 10 1 0 8 7 2 0 9 8 1 0 10 11 1 0 12 10 1 0 M END
7,486
0.00815
0.015173
0.006894
-6.168821
0.176874
6.345695
-12,738.677601
5,263
CC(=O)c1ccc([N+](=O)[O-])cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2123 -0.5044 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -0.1010 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 1.0497 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -1.1485 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -0.7519 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.6698 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.9937 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -3.4206 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -2.4880 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -3.9771 3.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 -3.5753 3.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -5.1382 3.2159 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 6 2 0 6 7 1 0 7 10 1 0 8 7 2 0 9 8 1 0 10 12 1 0 10 11 2 0 M CHG 2 10 1 12 -1 M END
7,487
-2.94766
0.306882
-2.130082
-7.322584
-2.936108
4.386475
-16,038.2545
5,264
O=C(Cl)c1ccc(C(=O)Cl)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7718 1.1462 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 1.2515 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 0.0921 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -1.1701 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -1.2754 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.1161 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.1213 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 0.8491 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.7676 -0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 0.0973 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 -0.8730 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 1.7436 -0.1201 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 11 2 0 12 10 1 0 M END
7,488
-0.000156
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4.870838
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5,268
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7590 1.1851 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.2571 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 0.0736 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.1793 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -1.2513 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -0.0678 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -0.1447 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 0.9127 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -1.2611 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.1505 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 1.2668 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -0.9070 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 7 8 1 0 9 7 2 0 10 3 1 0 10 11 1 0 12 10 2 0 M CHG 4 7 1 8 -1 10 1 11 -1 M END
7,492
-0.000008
0.000042
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4.854511
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5,270
O=[N+]([O-])c1ccc(CCO)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5583 1.1426 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 1.2029 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 0.0149 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -1.2227 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -1.2623 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -0.0871 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 -0.1401 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -0.1147 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 1.0774 2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 0.0680 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.1740 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -0.9969 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 7 1 0 6 1 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
7,494
-3.885075
-1.233672
-0.459956
-7.374285
-2.470794
4.903492
-16,070.726759
5,273
CCN(CC)CCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.1024 -1.1122 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 0.1712 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.3064 1.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 2.5672 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 3.8116 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 1.0968 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 0.9266 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 0.8112 3.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 3 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 M END
7,497
-0.940268
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-0.596951
-5.461325
1.809557
7.270882
-10,003.369298
5,276
CCc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9980 -0.3684 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.0487 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 0.7446 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 2.1457 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 2.8788 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 2.2196 -3.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.8244 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.0968 -2.4100 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 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 M END
7,500
-0.099832
-0.145103
0.217612
-6.413723
0.141499
6.555223
-8,459.479452
5,277
C=Cc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.4559 0.1302 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0142 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -1.2243 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -1.1302 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.2706 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -3.5360 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -3.6482 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -2.5088 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 M END
7,501
0.102839
-0.128901
-0.096177
-6.032764
-0.829947
5.202817
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5,279
ClCc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4571 -0.0584 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 1.1773 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 1.2325 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 0.0553 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -1.1797 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -1.2373 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.1166 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 0.1547 1.5271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 M END
7,503
-1.540016
-0.070419
-1.91829
-6.88448
-0.770082
6.114398
-19,895.883431
5,280
NCc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4540 -0.0884 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.1663 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 1.3163 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 0.2186 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.0369 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -1.1885 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.3836 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 -0.4753 0.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 M END
7,504
0.893282
1.079077
0.351345
-6.239571
0.149663
6.389233
-8,895.571369
5,281
N#Cc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3949 -0.0755 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 1.1722 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 1.2558 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.0793 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -1.1752 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 -1.2458 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 0.1594 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.2250 -0.1633 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 4 1 0 8 7 3 0 M END
7,505
-4.550232
-0.255094
0.168451
-7.259998
-1.412271
5.847727
-8,829.883361
5,282
N#Cc1ccncc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7509 1.1667 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 1.1731 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 0.0651 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -1.1115 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.2423 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -0.0730 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -0.1441 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 -0.2021 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 3 0 M END
7,506
1.969285
0.098851
0.116617
-7.608303
-2.073508
5.534796
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5,284
O=C[C@H]1CC=CCC1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 -0.9010 1.1229 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 1.3873 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 0.3793 0.0009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0966 -1.0714 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.3147 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -0.3452 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 0.6161 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -0.2396 2.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 3 7 1 1 4 3 1 0 4 5 1 0 5 6 2 0 7 8 2 0 M END
7,508
-0.38805
1.418258
-2.133131
-6.538896
-0.585045
5.953851
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5,288
CNc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8897 -0.3143 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -0.0833 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -1.1042 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -0.7807 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 -1.7787 -2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -3.1274 -2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -3.4539 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -2.4618 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 M END
7,515
-1.13683
1.246648
0.546513
-5.172884
0.31021
5.483094
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5,289
NNc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4662 -0.0652 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 1.1694 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 1.2352 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 0.0579 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.1808 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.2324 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 0.1548 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.9178 -0.3414 N 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 5 2 0 4 7 1 0 6 5 1 0 8 7 1 0 M END
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COc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.5788 -0.9215 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 0.1907 0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.0296 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 1.1106 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 0.9933 3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -0.2564 3.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -1.3848 3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.2839 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 M END
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CCc1ccccn1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0433 -0.1326 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 0.0374 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.3424 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 0.6156 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.2095 -3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.1430 -4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -2.0248 -3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.6482 -1.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7250 1.2929 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 1.3125 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.0262 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -1.1353 0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -1.2257 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.1046 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -1.9639 1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -2.8717 1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 0 4 7 1 0 5 6 1 0 5 4 1 0 7 8 2 0 M END
7,526
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C1CN2CCC1CC2
RDKit 3D 8 9 0 0 1 0 0 0 0 0999 V2000 0.7861 1.4147 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 1.3551 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.0003 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.9311 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.9722 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -0.0003 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -0.4423 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -0.4238 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 8 1 0 5 4 1 0 5 6 1 0 6 7 1 0 8 7 1 0 M END
7,527
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C=Cc1cccc(C)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0216 0.0910 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.0269 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 1.1951 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 1.1367 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -0.0860 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -1.2709 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -1.1871 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.5387 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -3.7623 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 6 1 0 9 8 2 0 M END
7,529
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5,303
COc1cccc(C)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8715 -0.0985 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -0.1168 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 1.0663 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 1.0566 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -0.1541 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -1.3417 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -1.3319 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 2.2834 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 2.3424 -0.8453 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 4 1 0 9 8 1 0 M END
7,530
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C[C@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)N1C
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.1895 0.8282 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.0348 0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3407 -0.3068 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.8707 -1.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1537 0.1508 -2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 1.4981 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 2.0171 -1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 2.7671 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 1.3269 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 2.5091 -3.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -2.0335 -1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -3.2210 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -3.4365 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -4.3513 -1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6727 -4.1448 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6387 -3.2680 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -3.0579 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -3.7257 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -4.6071 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 -4.8169 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -5.5788 -1.4445 O 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 1 0 6 7 1 0 7 8 1 0 7 2 1 0 9 6 1 0 10 6 1 0 4 11 1 6 11 12 1 0 12 13 2 0 14 21 1 1 14 12 1 0 14 15 1 0 15 20 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 2 0 M END
7,534
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5,306
C[C@@H](CN)OB(O[C@@H](C)CN)O[C@@H](C)CN
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 0.5958 -0.1415 -0.7903 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.1379 -1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.0874 -2.6135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8885 -2.5153 -3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.3346 -2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -0.1728 -3.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -0.2447 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -1.3932 1.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1210 -1.5657 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.1815 2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -2.3695 2.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.9587 -1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 2.0081 -1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4401 2.5979 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 3.0371 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 4.0807 0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 5 1 0 3 2 1 0 3 4 1 1 6 5 1 0 7 8 1 0 8 10 1 0 8 9 1 1 10 11 1 0 12 13 1 0 12 1 1 0 13 15 1 0 13 14 1 6 15 16 1 0 M END
7,538
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5,307
c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 9.3316 -0.1014 -3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 -0.5342 -4.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.5262 -4.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -0.0609 -3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 0.3985 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7425 0.3613 -2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -0.0290 -3.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -0.1738 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.1712 -2.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 0.9149 -3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 0.4251 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 1.1592 -4.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 2.4043 -5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 2.9076 -4.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1758 -3.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 -0.8057 -1.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.0316 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -0.5879 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -0.8531 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -1.5552 2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -1.9991 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -1.7399 1.0004 C 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 1 0 8 16 1 0 9 8 2 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 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 21 2 0 M END
7,539
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c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3468 0.6085 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.8266 -3.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 0.9042 -2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 0.7645 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 0.5474 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 0.4694 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 0.8994 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -0.4703 -0.8559 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -0.5638 -2.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -1.7192 -2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.2961 -4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -3.4301 -4.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -3.9927 -4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 -3.4073 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -2.2636 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 0.3054 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 0.4169 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 0.0597 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 0.1918 2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 0.6684 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 1.0244 3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 0.9093 1.9324 C 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 1 0 8 16 1 0 9 8 1 0 10 9 1 0 10 15 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 21 2 0 M END
7,540
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5,309
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3546 -0.8921 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 0.4251 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.4686 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 1.1854 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -0.1413 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.1799 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -0.3384 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -1.4610 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -1.2283 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -2.3205 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -3.5880 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -3.6738 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -2.6854 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -5.2871 -0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -2.1018 0.0866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 2.5369 0.0435 Cl 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 16 1 0 5 4 1 0 5 7 1 0 6 5 2 0 8 7 1 0 8 9 2 0 10 9 1 0 10 15 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 M END
7,541
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5,313
Clc1cccc(Nc2ccccc2)c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9572 -0.4617 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -1.4489 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 -1.6272 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -0.7926 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 0.1986 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.3541 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.9441 -0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.4325 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -1.4951 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -1.9710 -3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -2.3742 -3.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -2.2866 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -1.8318 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -2.0433 -5.3485 Cl 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 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 10 1 0 M END
7,545
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5,314
Oc1cccc(Nc2ccccc2)c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.0294 -2.4614 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -3.3627 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -3.1585 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -2.0210 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -1.1178 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.3422 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -1.7793 -0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -2.1666 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -2.5065 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -2.8520 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -2.8528 -3.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -2.4961 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -2.1617 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -3.1876 -4.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 10 1 0 M END
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O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4171 -1.8878 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -2.3800 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -1.4992 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -0.1407 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 0.3547 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -0.5213 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.1138 0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 1.1633 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 2.1508 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.1926 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 2.3046 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2945 3.6006 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 4.6460 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5849 4.4235 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0380 3.1292 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1392 2.0815 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7521 5.7125 -0.6302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 6.2425 -0.8965 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -2.1104 0.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 19 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 10 1 0 8 7 1 0 9 8 2 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 14 1 0 18 13 1 0 M END
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5,320
OCCN(CCO)Cc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 4.5630 2.9019 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 1.6741 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 0.8552 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 1.2485 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 2.4778 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3025 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.3623 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -0.9956 -1.7694 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.9653 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -2.4932 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -2.9707 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 -1.0305 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -2.1704 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7351 -2.2476 -1.3653 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 8 1 0 7 4 1 0 9 10 1 0 9 8 1 0 10 11 1 0 12 8 1 0 12 13 1 0 14 13 1 0 M END
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5329 1.2258 2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 0.5730 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -0.5589 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.0050 1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -1.2120 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -2.3034 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3434 -2.1854 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8718 -3.1899 2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -4.3235 3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -4.4465 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -3.4440 1.6628 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 3 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 M END
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C=C(C)C(=O)OC1CCCCC1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1005 0.3968 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.1265 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -0.0224 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -0.7883 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -0.8981 1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.2422 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -1.8881 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -3.3728 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 -4.1544 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.9621 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7824 -2.4727 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -1.6847 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 6 1 0 4 5 2 0 6 7 1 0 7 12 1 0 8 7 1 0 9 10 1 0 9 8 1 0 11 10 1 0 11 12 1 0 M END
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Nc1ccc(Nc2ccccc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.4148 0.2007 3.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.0038 2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -0.5306 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -0.8742 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.6621 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.1364 3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -1.3820 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.9769 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -2.8885 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -3.4861 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -3.2234 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -2.3323 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -1.7116 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -3.8843 -1.3867 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 4 1 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 11 1 0 M END
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Brc1ccc(Oc2ccccc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6410 -6.0462 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -4.8647 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -3.8460 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -4.0213 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -5.2028 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -6.2096 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -3.0172 -1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -2.5229 -2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -1.9747 -3.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.3915 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -1.3664 -5.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -1.9095 -4.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.4870 -3.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -0.5708 -6.9627 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 M END
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CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8733 1.6223 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 1.2764 0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.0745 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 1.7375 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 1.2387 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 1.7271 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 2.7257 2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 3.2064 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.7290 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 3.2730 2.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 2.2259 3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 1.3423 4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 0.3931 4.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9971 0.2812 4.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 1.1584 3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 2.1052 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -0.6475 5.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1437 -0.8994 4.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3192 -1.7030 5.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 14 17 1 0 15 14 1 0 16 11 1 0 16 15 2 0 17 19 1 0 18 17 1 0 M END
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COc1ccc(Nc2ccc(OC)cc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0044 1.2277 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -0.0315 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -0.6077 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -1.8540 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -2.5261 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.9826 -2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.7380 -2.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.0461 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -2.6075 -4.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -3.9805 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -4.9414 -3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -6.2942 -3.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -6.7106 -5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -5.7526 -6.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -4.4154 -5.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -8.0064 -5.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -9.0062 -4.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 13 1 0 16 17 1 0 M END
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NC(=O)Oc1ccc(Cc2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9240 -0.0467 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.2439 2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 -0.2269 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -0.0090 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 0.1857 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 0.1678 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.0313 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -1.2167 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.1320 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -2.2642 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -3.5101 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -3.6259 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -2.4847 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -4.6903 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -4.9630 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -4.2656 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -6.1405 -0.0663 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 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 11 1 0 14 15 1 0 15 16 2 0 17 15 1 0 M END
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CC(C)Oc1ccc(Nc2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.3125 2.9241 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 2.4627 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 2.2933 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 1.1744 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 1.0573 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 2.1164 2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 1.8658 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 0.5588 2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -0.4977 2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 -0.2548 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 0.2592 2.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6257 0.9795 3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.6470 3.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9083 1.3076 4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4901 2.3252 5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1349 2.6565 5.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 1.9942 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 11 1 0 9 8 2 0 10 9 1 0 11 12 1 0 12 17 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 M END
7,574
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5,343
Clc1ccc(Cc2ccc(Cl)cc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5756 1.1068 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.1576 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 0.5228 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -0.1559 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -0.1961 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 0.4286 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 0.3564 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 1.7053 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 2.6908 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 3.9233 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 4.1792 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 3.2225 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 1.9925 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 5.7348 -0.4740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.5848 0.8617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 15 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 8 7 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 11 1 0 M END
7,576
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Nc1ccc(Oc2ccc(Cl)cc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.9804 0.7841 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 0.5578 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -0.2414 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -0.8141 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.5921 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 0.2117 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 0.4879 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.3883 0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -1.5665 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -1.6976 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 -2.8456 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -3.8650 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -3.7419 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -2.5892 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -5.3231 -0.5032 Cl 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 8 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 9 8 1 0 9 10 2 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
7,578
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5,348
c1ccc(Cc2ccccn2)cc1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.8262 -1.5587 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -1.1549 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -0.9026 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -1.0481 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -1.4554 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 -1.7081 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -0.7723 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -2.0080 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -2.8396 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -3.9749 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 -4.2496 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -3.3664 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -2.2700 -1.3931 N 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 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 M END
7,581
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CCCCC/C(=C\c1ccccc1)CO
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 2.2251 -1.5625 2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -2.2631 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -1.3122 4.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -0.3222 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 -1.0059 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -0.0746 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 0.3089 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -0.0025 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.1008 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -0.3934 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -0.5786 -2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -0.4586 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -0.1708 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2142 0.4141 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9717 1.3398 2.9187 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 5 4 1 0 6 14 1 0 6 5 1 0 7 6 2 0 8 13 2 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 15 1 0 M END
7,584
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CCCCCC/C(C=O)=C\c1ccccc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.6908 1.7929 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 0.8349 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -0.6338 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -0.9032 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.3871 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 -2.6446 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 -4.0913 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -5.0182 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 -4.9373 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -4.0109 3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1529 -4.0004 4.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -4.9101 5.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -5.8476 4.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -5.8656 3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -4.5602 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 -3.8675 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 7 1 0 16 15 2 0 M END
7,585
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CCOc1ccc(/N=C(/C)Nc2ccc(OCC)cc2)cc1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 11.2014 4.3339 -8.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8182 2.9881 -7.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 3.2351 -6.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7218 2.1700 -6.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0789 2.4821 -4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6193 1.4710 -3.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 0.1195 -4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 -0.1824 -5.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8729 0.8279 -6.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -0.8858 -3.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8815 -1.9701 -2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 -2.7668 -2.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 -2.6353 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 -2.4631 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 -2.4120 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -2.5499 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -2.7421 -2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -2.7778 -2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -2.4669 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -2.6702 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -4.1464 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -2.2136 -3.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 7 10 1 0 8 7 1 0 9 4 1 0 9 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 19 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 20 19 1 0 21 20 1 0 22 11 1 0 M END
7,588
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CC[C@@H](C)Nc1ccc(N[C@@H](C)CC)cc1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.8819 2.9558 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 1.4248 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 0.8153 -1.0461 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3134 1.1583 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -0.6285 -1.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -1.4572 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 -1.0061 -3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -1.8838 -4.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -3.2481 -4.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 -3.6991 -2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -2.8223 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 -4.0799 -5.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 -5.5122 -5.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -5.7958 -5.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4291 -6.1750 -6.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9068 -6.0902 -5.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 1 3 2 1 0 5 3 1 0 6 11 2 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 9 1 0 13 12 1 0 13 14 1 6 15 16 1 0 15 13 1 0 M END
7,589
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4.715733
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5,357
CCOC(=O)Cc1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3001 1.0175 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.4070 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 1.1906 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.2249 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 2.5364 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 2.9192 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 2.3867 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 1.7170 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 1.2337 3.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 1.4116 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3278 2.0747 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 2.5583 1.3089 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 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 M END
7,590
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5,361
N/C(=N/c1ccccc1)Nc1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 7.5304 -0.4291 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -1.1383 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -1.1468 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -0.4530 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.2631 2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 0.2798 3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -0.3920 1.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -1.3101 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -1.0724 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 0.1942 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 0.6032 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 1.8366 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 2.6848 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 2.2838 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 1.0545 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -2.5511 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 8 1 0 M END
7,594
1.752753
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5.393297
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5,362
O=C(Nc1ccccc1)Nc1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2644 0.9650 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.0870 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -0.2391 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 0.6863 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 1.7464 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 1.8829 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.6284 0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.3309 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -1.3091 -0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -0.0471 0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 -0.7930 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 -2.0183 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -2.6807 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4643 -2.1523 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 -0.9332 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 -0.2589 1.7111 C 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 7 1 0 6 5 1 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 M END
7,595
0.447471
2.922687
2.157233
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-0.274835
5.379691
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5,364
O=C(O)CCC(=O)Nc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.7152 -1.8123 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.7986 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -1.7313 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -1.6755 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -1.6884 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -1.7564 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -1.6150 0.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 -1.4989 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -1.4440 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -1.4282 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.0456 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 0.2264 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.5484 3.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.4257 2.8598 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 7 1 0 4 5 2 0 5 6 1 0 8 10 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 12 1 0 12 14 1 0 12 13 2 0 M END
7,598
3.146509
2.008294
0.500309
-5.78514
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5.338874
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5,367
O=C(Cc1ccccc1)OCCc1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9321 -3.8229 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -2.8698 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -2.0838 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -2.2344 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -3.1952 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -3.9831 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -1.4115 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -2.1403 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -1.3329 -0.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.3962 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -2.0626 -2.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -0.5608 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -1.4128 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 -2.4559 -2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 -3.2344 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 -2.9819 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0274 -1.9479 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 -1.1702 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 2 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 18 17 1 0 M END
7,601
-0.075626
0.465272
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6.323926
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5,368
CCc1cc(CC)cc(CC)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2154 -0.1463 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.2659 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -0.3953 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 0.7429 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 0.6444 3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -0.6303 3.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.7900 3.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.6535 1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -3.1590 3.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -3.6090 4.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 1.8869 4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 2.3074 3.7996 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 11 1 0 7 9 1 0 7 6 2 0 8 7 1 0 9 10 1 0 12 11 1 0 M END
7,602
0.032626
0.005101
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0.209528
6.413723
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5,369
CCNc1cccc(C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3289 2.0463 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 2.6072 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 1.5396 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 1.7772 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 3.0654 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 3.2342 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 2.1489 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 0.8536 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 0.6857 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -0.3377 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 10 8 1 0 M END
7,603
-1.255024
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1.027116
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0.435382
5.529353
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5,370
CC(=O)Nc1cccc(N)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1918 0.7891 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 1.0826 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 2.2263 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -0.0375 -0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -0.1370 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 0.9725 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 0.7536 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 -0.5201 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -1.6319 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -1.4255 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2301 -2.9290 -1.6115 N 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 5 1 0 11 9 1 0 M END
7,604
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5,371
O=C=Nc1ccc(Cl)c(Cl)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3690 0.0691 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.2687 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.2986 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 0.1002 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -1.1069 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.1287 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -2.3626 -0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -2.8254 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 -3.4032 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.0725 -0.1350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 2.8324 0.1629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 11 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 2 0 M END
7,607
-1.028362
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0.033698
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5.499421
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5,372
CN[C@@H](C)CC1CCCC1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 3.1435 1.3016 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -0.0726 0.2019 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8746 -0.7125 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -2.0066 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -1.8577 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -3.1780 -2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -3.6385 -3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.6663 -2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -1.0196 1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.6656 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 9 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 8 4 1 0 9 10 1 0 M END
7,608
0.507987
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2.176911
7.923955
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5,373
ClCc1ccc(Cl)c(Cl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3680 -0.0233 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.2095 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.2782 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.0954 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -1.1377 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -1.2109 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -2.5439 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -3.1900 1.5690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 0.1215 -0.0725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 2.8454 0.0374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 10 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 8 1 0 9 4 1 0 M END
7,609
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5.670853
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5,374
COc1ccc(N)c(C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8350 0.1843 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 0.1596 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 1.3512 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.2969 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.0960 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -1.0898 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -1.0460 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -2.2274 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -3.4501 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 2.5660 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 10 1 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 6 1 0 9 8 1 0 M END
7,610
-1.490594
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0.296604
5.18649
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5,379
CCCN(CCC)CCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.4025 1.3018 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 0.9045 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 1.7536 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 1.4836 1.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 1.8172 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 3.3115 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 4.2078 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 0.1514 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -0.1197 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 0.8827 3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 8 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 9 1 0 9 10 1 0 M END
7,616
-0.49382
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2.03269
7.412381
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5,382
c1ccc2sc(SN3CCOCC3)nc2c1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2396 0.9062 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -0.4492 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.9336 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -1.0799 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 0.2542 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.8416 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 0.4228 1.6689 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 1.9751 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 3.0873 1.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 4.0864 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 5.4118 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 6.3143 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 5.9127 3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 4.5989 3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.6951 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 1.9895 3.2592 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 16 1 0 9 10 1 0 9 8 2 0 10 15 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 14 1 0 M END
7,619
0.223916
0.317134
0.111691
-6.002832
-0.783688
5.219144
-38,299.120192
5,384
CCCCN(CCO)CCCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 4.2741 0.9740 -2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 0.3314 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 1.2626 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 0.6122 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 1.5178 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 1.2258 3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 1.7428 3.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 1.4619 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 1.9829 4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 1.7710 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 0.6125 2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 1.0169 2.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 M END
7,621
-0.86323
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-5.382412
1.934729
7.317141
-14,282.485952
5,385
CCCCN(CCCC)CCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 4.6805 4.2981 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3168 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 2.0314 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 1.0387 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 1.5707 2.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 0.8373 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 1.2458 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5035 4.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 0.9060 4.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 1.8091 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 0.5731 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 0.9129 2.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0157 1.7162 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 13 12 1 0 M END
7,622
0.331521
-0.56408
0.1922
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RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 3.4482 -0.9845 -5.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -0.1629 -4.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -0.9124 -3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.3102 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -0.1069 -1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.0333 -0.3458 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -1.2801 -0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -1.4346 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 -2.3608 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3903 -1.8412 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -0.5718 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -0.5279 1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -1.8143 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -2.2405 2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.4285 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.0169 4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 12 1 0 7 6 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END
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NC(=O)CCc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8257 0.1093 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 1.3476 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 1.4114 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 0.2449 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -0.9916 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -1.0614 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 0.3160 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 0.3362 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 0.2543 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -0.3146 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 0.8650 -2.5347 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 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 M END
7,625
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O=[N+]([O-])/C=C/c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5756 -0.0317 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 1.1790 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 1.2076 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.0214 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -1.1874 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -1.2150 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.0163 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.0193 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.8204 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 1.8352 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -0.3137 0.1335 O 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 2 0 8 9 1 0 9 10 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
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OB(O)O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9505 0.0353 0.0902 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -1.0308 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 1.0928 0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 0.0524 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 3 1 0 2 1 1 0 M END
7,628
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5,390
C[C@H](O)CNC1CCCCC1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.8823 -6.5415 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -5.1858 2.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6984 -4.0402 3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -3.6718 3.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -2.7344 4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -3.4688 5.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -4.4150 5.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -3.6819 4.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -2.9663 3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.0198 3.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -4.8736 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 1 0 10 5 1 0 11 2 1 0 M END
7,630
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O=C(S)Cc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5202 -0.0058 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 1.2028 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.2178 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 0.0251 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -1.1801 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -1.1972 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 0.0521 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.5068 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 1.3641 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 -0.3394 -2.9088 S 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 5 2 0 6 5 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 8 1 0 M END
7,631
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5,392
CC(C)(O)CCc1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0173 2.6146 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.3757 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 0.6644 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 0.3828 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 0.9381 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -0.1290 3.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.3535 3.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -1.3589 4.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.1609 5.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -1.9479 4.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.9411 3.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 1.7710 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 10 9 1 0 11 10 2 0 M END
7,632
0.541999
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CCCC[C@@H](CC)CC[C@@H](C)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 3.3441 -0.1434 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.2922 2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 2.0207 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 2.2892 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 3.1131 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5507 4.5591 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 5.5491 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8269 2.4314 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8224 1.0387 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2201 0.4739 -1.1676 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0526 0.2082 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1218 -0.7823 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 6 1 1 5 4 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 1 0 10 11 1 1 12 10 1 0 M END
7,634
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1.4028
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5,396
C=CC(=O)OC[C@H](CC)CCCC
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0805 1.5640 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.2888 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 1.7067 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 1.3700 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 2.0491 -2.1911 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1021 3.5926 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 4.2891 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 1.5312 -2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 2.0654 -4.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 1.3885 -5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 0.3801 -5.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 2.0513 -6.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 1.5530 -7.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 1 5 4 1 0 6 7 1 0 8 5 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 13 12 2 0 M END
7,636
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5,397
Oc1ccc(NCc2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.8366 -0.2708 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.2692 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -1.1871 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.1068 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 0.8843 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 0.8070 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.0089 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 -1.2544 -0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.3662 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 -2.4398 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -2.6156 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -1.7228 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.6517 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -0.4706 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6765 -1.8459 -0.3188 O 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 8 7 1 0 9 8 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 12 1 0 M END
7,637
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5,398
Oc1ccc(OCc2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5592 -2.2602 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.1599 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.7372 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -1.3999 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -2.5028 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -2.9322 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -0.8944 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -2.0053 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.7557 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.8849 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -2.7449 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -1.4708 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -0.3446 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.4819 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4683 -1.2716 -2.3083 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 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 0 M END
7,638
-0.258061
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0.232597
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5.246355
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5,400
CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@@H](CC)CCCC
RDKit 3D 26 25 0 0 1 0 0 0 0 0999 V2000 7.9603 -2.9107 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0285 -1.9624 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8550 -1.2932 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0858 -0.4791 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 0.8764 2.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9480 1.8531 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4395 2.2360 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4422 0.6857 3.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7349 1.8703 4.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6926 2.6259 4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 2.4095 4.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1381 3.7476 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 4.3616 5.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6538 5.0395 4.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9665 5.8293 4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2174 4.9727 4.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 5.0278 5.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2945 4.1450 3.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4877 3.3386 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1645 1.8409 2.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4124 1.0621 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2045 -0.4499 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6003 1.3670 4.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5361 1.4874 5.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9052 0.9331 6.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8232 1.0505 8.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 6 5 8 1 0 6 5 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 12 1 0 11 10 2 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 1 0 16 17 2 0 18 16 1 0 20 19 1 1 19 18 1 0 20 23 1 0 21 20 1 0 22 21 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END
7,641
0.819438
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7.494015
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5,402
COC(=O)/C=C/c1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2597 -3.6902 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -2.5281 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -2.6940 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -3.7455 -0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.4421 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -1.3949 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -0.2547 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 1.0094 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 2.0581 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 1.8714 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 0.6257 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 -0.4247 -0.5276 C 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 2 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 M END
7,644
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5,403
CC(C)C(=O)OCc1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 4.8234 1.2239 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 0.7661 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 1.8830 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.2707 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 0.9044 -2.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 -0.9743 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -1.5505 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 -1.2363 -2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 -2.0895 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0993 -1.8008 -2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5462 -0.6516 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 0.2052 -3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 -0.0844 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 6 1 0 4 2 1 0 5 4 2 0 7 6 1 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 M END
7,646
0.706699
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1.107076
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