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
8,761
CCSc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2606 0.4151 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 0.3510 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -1.1291 -1.1499 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -0.9789 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 -0.0932 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 0.0033 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 -0.7937 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 -1.6861 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -1.7774 -2.1696 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 5 2 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 M END
12,144
0.874917
1.322762
-0.908211
-6.005553
-0.427219
5.578334
-19,294.60385
8,763
CC(=O)OC1CCCCC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2999 0.1076 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -0.0330 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.5783 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 0.5389 -0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 0.4904 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2972 -0.8419 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -0.9828 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9735 0.2146 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 1.5436 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 1.6872 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 4 5 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 5 1 0 M END
12,146
1.085165
0.869149
-1.430109
-7.216459
0.465315
7.681774
-12,619.602059
8,764
Cc1ccc(NC(N)=O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8185 -0.0164 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.0599 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 1.2277 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 1.3106 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 0.1922 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.9850 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.0452 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.1823 -0.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 1.1778 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 2.2498 -1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 0.8133 -1.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 8 1 0 10 9 2 0 11 9 1 0 M END
12,148
1.886908
-2.547156
1.666517
-5.624593
0.141499
5.766092
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8,765
Cc1ccc(N=C=S)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8006 0.2839 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 0.0985 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 1.1830 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 1.0194 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.2583 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -1.3568 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -1.1691 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -0.4342 -0.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3865 -0.5870 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 -0.7925 -1.6164 S 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 8 2 0 10 9 2 0 M END
12,149
-4.369094
0.567417
1.183943
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4.938866
-20,735.39241
8,766
CCOc1ccc(O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4589 1.7625 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 2.3478 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 1.2875 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 1.5774 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 2.8369 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 3.0096 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7640 1.9366 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 0.6745 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 0.5004 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1031 2.0482 -1.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 7 1 0 M END
12,150
-0.814126
2.257003
0.611231
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0.038096
5.363364
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8,767
CCCNc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9489 3.1232 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.7247 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.7386 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1604 -2.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.4110 -3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -0.5828 -3.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -1.2746 -4.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -1.0081 -5.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -0.0256 -5.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 0.6745 -3.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 M END
12,153
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0.420678
1.774502
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0.323815
5.477652
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8,768
O=CNNc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.7326 0.3366 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 1.2830 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 1.1163 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -0.0145 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -0.9670 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -0.7911 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -0.2559 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 0.8292 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 1.0149 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 1.9812 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 9 8 1 0 10 9 2 0 M END
12,154
-2.433205
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2.021727
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5.804188
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8,769
CCCOc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.9649 1.1469 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -0.2347 2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -0.4964 3.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -1.7912 3.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -2.2568 4.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 -1.5528 5.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 -2.1327 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -3.3988 6.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 -4.0944 5.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 -3.5323 4.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 5 1 0 10 9 2 0 M END
12,155
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8,770
ClCCOc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7632 0.1301 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 1.2990 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2860 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 0.0794 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.1012 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -1.0710 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -0.0532 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.1012 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 0.6225 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 2.0136 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 9 1 0 8 7 1 0 10 9 1 0 M END
12,156
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6.016437
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8,772
CCN(CC)CCCO
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.9886 1.0129 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -0.0678 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 0.3434 1.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.3315 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -1.8484 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 0.2840 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 1.1124 2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 2.5986 2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 2.8271 2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 M END
12,159
0.575226
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2.019085
7.967494
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8,773
CCc1ccc(C)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.1136 -0.6008 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -0.0556 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 1.3745 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 2.4531 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 3.7705 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 4.0592 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 2.9800 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 1.6640 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 5.4845 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 6 1 0 M END
12,160
0.037476
0.043339
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0.174153
6.329368
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8,774
C=Cc1ccc(C)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9420 0.0119 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -0.0066 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 1.1804 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 1.1574 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.0528 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -1.2444 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -1.2178 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -0.0188 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 -1.0578 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 M END
12,161
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0.066115
0.046002
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5.102135
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8,775
N#Cc1ccc(Br)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7814 1.1750 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 1.2540 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 0.0761 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -1.1768 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 -1.2517 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -0.0771 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -0.1559 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -0.2198 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 0.1786 0.0404 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 9 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 3 0 M END
12,162
2.82492
0.156761
0.059201
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5.417787
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8,778
Cc1ccc([N][O])cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9852 -0.0693 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -0.0402 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 1.1774 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 1.2006 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -0.0012 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -1.2290 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -1.2398 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.1246 -0.5477 N 0 0 0 0 0 2 0 0 0 0 0 0 7.3049 -0.9361 -0.5820 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 M RAD 2 8 2 9 2 M END
12,166
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0.380354
0.410893
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3.270808
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8,780
CC(=O)CC(=O)c1ccco1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0812 0.9006 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.5440 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -1.3354 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -0.9797 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.4453 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 0.7500 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -1.3989 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -1.2020 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 -2.4837 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 -3.3748 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -2.7403 1.3455 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 5 4 1 0 5 6 2 0 7 5 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 7 1 0 M END
12,168
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CC(=O)OCc1ccco1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9533 -1.3060 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.7075 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -2.6105 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -0.9182 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -1.2431 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -2.3012 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -3.6614 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -4.1253 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -3.0124 3.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -1.8928 3.2054 O 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 6 1 0 6 10 1 0 7 6 2 0 7 8 1 0 8 9 2 0 10 9 1 0 M END
12,170
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O=Cc1ccc(C=O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7480 1.1838 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 1.2382 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.0533 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -1.1918 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.2462 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -0.0613 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.1276 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 0.8432 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.1196 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -0.8512 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 8 7 2 0 9 3 1 0 9 10 2 0 M END
12,173
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O=C/C=C/c1ccco1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2925 0.1562 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 1.1486 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 0.6292 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.7385 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -1.0681 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -1.5445 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -1.1032 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -2.0497 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -1.7347 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 8 9 2 0 M END
12,174
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4.155178
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CCOC(=O)CN
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.5629 -1.2158 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -1.8617 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -2.3537 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -1.4611 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -0.2989 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -2.0843 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 -1.3077 -3.5946 N 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 4 1 0 7 6 1 0 M END
12,176
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8,788
CC/C=C(\C)C=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.9310 1.5043 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 0.2590 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -0.5262 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -0.8105 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -0.4159 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.6031 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 -1.9338 3.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 6 1 0 5 4 1 0 6 7 2 0 M END
12,177
-2.41823
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5.404181
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8,789
CCC[C@H](O)CC
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.8967 2.2036 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 2.1200 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 0.6987 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 0.6078 -1.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9837 -0.8360 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5096 -0.9571 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 1.4610 -2.1872 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 0 5 4 1 0 4 7 1 6 M END
12,178
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8,792
C/C=C/C(=O)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6365 -0.0975 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -0.1265 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 0.6265 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 0.5167 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -0.2118 0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 1.3541 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 1.3290 2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 M END
12,181
-1.34741
0.750108
0.507546
-7.232786
-0.95512
6.277667
-9,409.420392
8,793
C#CC(=O)OCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6593 0.4639 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 0.2801 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.5356 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 0.1117 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 1.3042 -2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -0.8111 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -1.5359 -4.1630 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 4 1 0 7 6 3 0 M END
12,182
0.150096
-1.522451
0.953643
-7.578371
-1.159205
6.419166
-9,374.862543
8,794
CCOC(=O)CO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.8753 1.0285 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 0.2781 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -1.1206 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -1.4348 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -0.6478 -1.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -2.9251 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -3.2102 -1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 M END
12,184
-2.021364
1.682834
1.692856
-7.28993
0.02449
7.31442
-10,419.57446
8,795
CCOC(=O)CS
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 5.0338 -0.8857 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 0.2718 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.6340 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.5198 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 2.0528 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 1.7826 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 1.2606 -3.9459 S 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 4 1 0 7 6 1 0 M END
12,185
-0.87767
-0.439176
1.749966
-6.653184
-0.378238
6.274945
-19,208.163707
8,796
CC[C@H](O)CC(C)C
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 4.8512 -0.0579 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 1.0651 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 0.9760 -1.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8142 2.0859 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 2.0131 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.8353 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 3.3350 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 0.9676 -2.4713 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 7 1 0 5 6 1 0 3 8 1 6 M END
12,186
0.620263
1.147276
0.601285
-7.088566
1.893912
8.982478
-9,567.746857
8,799
COCC(O)COC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4957 2.8451 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 2.3920 -1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 1.2925 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 0.9846 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 0.3862 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 -0.8606 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.4751 -2.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 2.1554 0.1156 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 8 1 0 5 4 1 0 6 5 1 0 7 6 1 0 M END
12,190
-1.662653
0.005597
-1.463163
-6.843663
2.190516
9.03418
-11,520.850286
8,801
CCOC(=O)[CH][N][N]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.6077 0.2495 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.1186 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -0.4724 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -0.8280 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -1.1583 3.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2335 -1.0971 3.9516 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4411 -1.0395 4.7671 N 0 0 0 0 0 1 0 0 0 0 0 0 4.5998 -0.8705 0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 4 2 0 M RAD 3 5 2 6 2 7 3 M END
12,192
-1.048998
0.208089
0.396675
-6.658626
-1.907518
4.751108
-11,318.397191
8,805
CCSC(=O)SCC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.3766 -1.2535 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.2428 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -2.1842 1.2896 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -1.9879 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -1.3769 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -2.8067 2.9967 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -2.3804 2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -2.9740 4.0448 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 6 1 0 5 4 2 0 7 6 1 0 7 8 1 0 M END
12,196
0.390616
0.336304
-0.420351
-6.557944
-0.348306
6.209638
-29,066.4851
8,806
CCO[SH]([O])OCC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7492 0.7956 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 0.2358 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -1.1723 1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -1.9078 0.5241 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -0.8635 -0.3162 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3166 -2.3505 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -1.3982 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -2.1854 2.5461 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 4 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 M RAD 1 5 2 M END
12,197
0.474218
1.322113
1.905281
-7.523948
0.45443
7.978378
-21,286.194516
8,807
CC(=O)OC[C@H](C)OC(C)=O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.3172 -1.2772 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -0.5153 0.5814 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5262 0.7378 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 1.3913 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.9455 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 0.0550 -2.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 1.7113 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.0664 1.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -0.9174 2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -2.0214 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 -0.2944 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 8 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 9 1 0 9 11 1 0 10 9 2 0 M END
12,198
-0.767992
2.615602
1.294603
-7.368843
0.247624
7.616467
-15,643.822286
8,809
O=[N+]([O-])OCC(O)CO[N+](=O)[O-]
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.6378 0.5764 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -0.8012 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -1.8902 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -1.9136 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -2.9671 1.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -2.9785 2.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -3.6874 1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -1.1353 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 1.5219 -1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 2.8678 -0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 3.0721 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 3.6433 -1.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 5 2 0 9 10 1 0 9 1 1 0 10 11 1 0 12 10 2 0 M CHG 4 5 1 6 -1 10 1 11 -1 M END
12,200
1.348191
-1.838252
-0.683134
-8.280424
-2.391881
5.888544
-20,509.271366
8,811
CCCCC(O)CCCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.5328 1.7807 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 1.0643 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -0.1116 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -1.2967 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -2.4855 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 -3.1896 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7363 -3.8254 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 -4.6407 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -5.2829 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 -2.1082 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 5 10 1 0 7 8 1 0 7 6 1 0 9 8 1 0 M END
12,202
1.631096
0.469143
-0.260183
-6.966115
1.997316
8.96343
-11,707.195094
8,812
CCCCCCC(=O)CCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.3721 0.9571 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 0.5630 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -0.7451 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -1.1459 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -2.4574 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5724 -2.8492 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 -4.1870 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 -5.1107 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 -4.3271 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 -5.5438 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 -5.4149 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 7 1 0 6 5 1 0 7 9 1 0 8 7 2 0 9 10 1 0 11 10 1 0 M END
12,203
-0.836561
2.119322
1.572647
-6.462704
-0.266672
6.196032
-12,744.481609
8,813
CCOC(=O)CCCCCCCC(=O)OCC
RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 6.8863 2.5103 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4741 3.5870 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 3.0157 2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 2.8144 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 3.1073 1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 2.1525 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 2.2828 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 3.7060 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4658 4.2652 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 5.6560 -3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 6.2175 -3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6405 7.5993 -4.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 8.6797 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0341 9.2335 -3.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9906 8.9462 -2.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 9.9454 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7441 9.3423 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 15 1 0 14 13 2 0 15 16 1 0 16 17 1 0 M END
12,204
2.713549
-0.975206
1.565635
-7.142989
0.397286
7.540275
-22,062.410329
8,815
CC[C@@H](C)COC(C)=O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 2.7273 1.4771 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 0.0319 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -1.0317 0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1017 -2.3794 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -1.1763 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -2.1373 1.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -1.6587 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -0.4922 3.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -2.7804 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 5 1 0 3 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END
12,209
-0.326515
-1.326107
-0.941735
-7.28993
0.424498
7.714428
-11,582.452276
8,817
O=[N+]([O-])OC[C@@H](O)CO
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.1026 0.1293 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 0.1770 -1.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6685 -0.8199 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -0.4007 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -0.6333 -3.9987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.0819 -3.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.3540 -5.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -0.1245 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -1.1655 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 8 1 1 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 7 5 2 0 M CHG 2 5 1 6 -1 M END
12,211
0.828446
0.394989
0.406784
-7.48041
-2.321131
5.159279
-14,945.506127
8,818
C/C(CCC(C)C)=N/O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.9087 0.0259 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 0.2066 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 0.3806 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -0.9563 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -1.0639 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -2.2035 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -2.1488 2.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -0.8725 3.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -3.5239 1.0527 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 6 1 0 6 7 2 0 7 8 1 0 9 6 1 0 M END
12,212
-0.08268
0.064713
-0.580619
-6.495358
0.45443
6.949788
-11,039.835243
8,819
CC/C(C)=N\NC(N)=O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.8688 -1.2879 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 0.2059 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 1.0534 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.1655 -0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 0.4997 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 0.7223 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.2613 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.4223 -2.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 1.7966 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 5 1 0 4 3 2 0 6 7 2 0 6 5 1 0 8 6 1 0 9 3 1 0 M END
12,213
3.830718
1.309616
0.23619
-6.147052
-0.084355
6.062697
-11,881.343817
8,820
CCC(=O)O[C@H](O)[C@H](O)CO
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.0077 -0.9874 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -1.0168 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -2.1262 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -2.9017 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -2.1420 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -3.0701 1.3303 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8952 -4.4149 0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9452 -4.2678 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0995 -3.6218 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.2976 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -2.4895 2.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 6 1 0 6 11 1 6 7 6 1 0 7 10 1 1 8 9 1 0 8 7 1 0 M END
12,214
2.592552
1.384179
-3.703284
-7.232786
0.277556
7.510342
-16,652.605335
8,822
CCCCCC[C@H](O)CC
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.3081 0.5999 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 0.8666 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.0234 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.2427 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -0.6585 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -0.6722 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 0.6633 1.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7474 0.4627 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2975 1.7686 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 1.5335 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 6 M END
12,216
-1.70779
-0.648787
-0.187714
-6.95523
1.883028
8.838258
-11,707.078136
8,823
CCCCCOC(=O)CC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.1748 -1.8378 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.3657 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.5495 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -1.0762 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 -1.2842 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -0.9146 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 0.3890 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.2372 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 0.6287 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4745 2.0889 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 9 1 0 M END
12,217
0.067067
-1.424964
0.735779
-7.262719
0.487084
7.749802
-12,652.294317
8,824
CCNC
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8795 -0.0243 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -0.0151 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.3319 1.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 0.3131 1.4440 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 M END
12,219
0.177559
-0.940105
-0.059663
-5.850448
2.402765
8.253213
-4,747.831193
8,825
C/C=C/C
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9437 -0.0174 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.0555 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.0852 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.1278 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 M END
12,220
-0.043046
-0.060629
0.02063
-6.351137
0.794572
7.14571
-4,278.272769
8,826
C#CCCl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9201 -0.0502 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -0.0832 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.1033 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -1.2683 1.2246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 M END
12,221
-0.735562
1.280407
-1.36437
-7.651841
-0.536064
7.115777
-15,680.318485
8,827
C#CC=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9471 -0.0358 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 0.0081 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 0.0273 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 0.6901 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 M END
12,222
-2.147826
-1.249619
1.465886
-7.567486
-2.038133
5.529353
-5,187.728748
8,828
FCCF
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9819 0.0874 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -1.3558 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -1.3841 -0.2379 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 0.1157 -0.0566 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 1 0 M END
12,223
0.000002
0.000015
0.000209
-8.892681
1.989152
10.881833
-7,572.328489
8,829
[C][N]CC
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9112 0.0586 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.0466 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.1118 0.6953 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3793 -2.0721 1.2360 C 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M RAD 2 3 2 4 2 M END
12,226
-1.550075
2.94808
-1.65943
-7.962051
0.97961
8.941661
-4,681.269626
8,830
CN=C=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0254 -0.0297 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 0.2553 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.1898 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.0095 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 2 0 M END
12,228
-2.742992
-1.012689
0.143078
-7.556602
0.658516
8.215117
-5,659.643572
8,832
CCSC
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9680 0.0920 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 0.0028 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -1.1447 1.3367 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 -1.0314 1.2161 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 M END
12,230
0.85566
0.96376
-1.129489
-5.853169
1.107503
6.960672
-14,077.217129
8,834
CSSC
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.3718 -0.1402 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.4174 -1.0630 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -2.2974 -0.5782 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -1.9304 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 M END
12,232
-0.001203
0.559898
2.164476
-6.473589
-0.606814
5.866775
-23,842.81855
8,835
CC(C)(C)CCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8283 0.0270 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 0.2863 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 0.1102 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 1.7317 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -0.7319 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -0.7354 2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 -1.6680 2.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 6 1 0 6 7 1 0 M END
12,233
-1.04931
-0.304692
-1.326743
-7.017816
1.95922
8.977036
-8,497.756241
8,836
CC(C)CC(C)(C)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.4878 1.5198 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 1.0739 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 1.6632 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.4696 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -1.1065 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -2.6310 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.7748 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 -0.5941 0.6329 O 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 6 1 0 5 4 1 0 5 8 1 0 7 5 1 0 M END
12,235
-1.022583
-0.836379
0.239877
-6.982441
1.71976
8.702201
-9,567.75026
8,837
CCOP(=O)(OCC)O[P@](=O)(OC)N(CC)CC
RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 3.4795 0.7729 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 0.9282 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -0.2506 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -1.2153 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -2.1164 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.5450 0.0238 P 0 0 1 0 0 0 0 0 0 0 0 0 5.9882 0.5511 -0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -1.0590 1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 -1.4446 2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 -1.9604 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -2.4386 -1.4702 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 -2.6820 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 -3.7066 -2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0502 -4.7762 -2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -4.5565 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 -1.3944 -2.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 -0.3653 -2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 0.2937 -3.8541 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 3 6 1 0 5 4 1 0 6 10 1 6 6 8 1 0 7 6 2 0 8 9 1 0 11 10 1 0 11 12 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 11 1 0 18 17 1 0 M END
12,236
-1.557242
-0.987346
-1.330553
-6.576992
1.36329
7.940282
-42,062.701249
8,838
CCOP(=O)(OCC)O[P@](=O)(OC)N(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 1.5276 1.9726 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 2.3210 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 1.5272 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.7528 0.4736 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 3.1439 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 1.0368 1.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 1.6855 2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 0.9178 4.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 0.6553 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 0.8847 -1.7340 P 0 0 1 0 0 0 0 0 0 0 0 0 5.7291 1.2554 -2.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 1.9115 -1.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8703 1.7371 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8502 3.2846 -2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4117 -0.5441 -1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 -1.7458 -1.8553 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 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 9 4 1 0 10 11 2 0 10 12 1 0 10 9 1 0 12 13 1 0 14 12 1 0 15 10 1 0 16 15 1 0 M END
12,237
-0.47442
-1.093854
2.187125
-6.601482
1.325194
7.926676
-39,923.111202
8,839
CCC(C)(C)OC(C)=O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.1166 -1.1887 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.0572 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 0.8805 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 2.1615 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.0647 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 1.2247 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 1.9733 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 2.4291 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 2.1819 0.9598 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 3 6 1 0 3 5 1 0 7 9 1 0 7 6 1 0 8 7 2 0 M END
12,238
-0.006228
-0.954175
1.580616
-7.047749
0.465315
7.513063
-11,582.540244
8,840
CCCCOS(=O)(=O)OCCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0980 4.5892 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 3.5555 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 3.2639 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 2.2443 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 1.8372 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 2.8011 -0.2211 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.9307 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 3.6596 -1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 3.7903 1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 3.2279 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 4.3659 3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 5.0088 3.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 6.1076 4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 2 0 6 9 1 0 8 6 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END
12,239
-3.515334
0.49616
2.786999
-8.24505
0.85988
9.104929
-27,611.780641
8,844
CCC=C(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.1365 -1.5754 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -0.2061 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -0.1239 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 0.0545 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 0.2256 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 0.0883 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 6 1 0 5 4 1 0 M END
12,243
0.219399
0.030178
-0.045161
-6.152494
0.949677
7.102171
-6,417.99337
8,845
CC(C)CC#N
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8674 0.3299 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 0.0460 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.4514 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.8788 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7552 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 0.6427 -1.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 3 0 M END
12,244
-3.944012
0.07638
0.484091
-8.60424
0.914303
9.518542
-6,821.831238
8,846
CCC[C@@H](C)Cl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.7488 -0.0361 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.0499 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -0.2781 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.1819 1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6029 -0.3376 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -1.4676 0.3204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 1 6 4 1 0 M END
12,245
-1.268225
1.505064
1.174876
-7.796062
0.710217
8.506279
-17,887.96732
8,849
C/C=C/C(C)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8481 -0.0829 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -0.0808 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -1.1291 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -1.1438 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -2.1699 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 0.1213 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 M END
12,248
-2.362512
2.79821
0.568398
-6.557944
-1.306146
5.251797
-7,362.212243
8,851
COCC(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9617 1.1807 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 0.7082 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 1.8894 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.2642 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.4129 0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -2.3392 1.7210 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 5 4 1 0 5 6 1 0 M END
12,250
0.46909
0.070093
0.929143
-6.808289
2.427256
9.235544
-7,427.968761
8,853
O=[N+]([O-])CCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0448 -0.0288 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.6266 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 0.6270 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.0042 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 0.9869 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.9284 -0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 5 1 0 6 4 2 0 M CHG 2 4 1 5 -1 M END
12,252
-2.894695
-1.307545
-0.541027
-8.002868
-1.975547
6.027322
-9,783.257718
8,854
CCNC(C)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.5838 1.4959 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 0.0667 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -0.8764 -0.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.2946 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -0.9793 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -2.1827 -2.0775 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 4 5 2 0 6 4 1 0 M END
12,253
-2.892062
-0.17679
-2.197622
-6.544338
0.957841
7.502179
-7,832.521646
8,855
CCNC(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0217 -0.3658 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.1260 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 1.0053 -1.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 1.4243 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.9818 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 2.4170 -2.4222 N 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 2 0 6 4 1 0 M END
12,254
-3.098283
0.69454
-1.561914
-6.598761
1.507511
8.106272
-8,269.161852
8,856
CCOC(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4918 -3.4274 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -2.2967 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -1.8077 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -0.6468 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -0.9936 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -0.0193 -2.7061 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 4 5 1 0 6 4 1 0 M END
12,256
-0.131241
0.458733
0.943862
-6.674953
2.405486
9.080439
-7,428.163682
8,857
CC(C)OC=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7414 -0.1566 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 0.0498 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.7874 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 0.8731 1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 0.2471 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -0.9357 2.3885 O 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 1 0 5 6 2 0 M END
12,257
0.431842
1.212836
-1.622535
-7.567486
0.272114
7.8396
-8,372.957899
8,858
CCO[N+](=O)[O-]
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9883 -0.2811 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -0.0694 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 0.9602 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 1.3005 -1.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 0.7173 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 2.1563 -2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 4 2 0 M CHG 2 4 1 5 -1 M END
12,259
-2.080223
-1.960733
1.868242
-8.492673
-1.69799
6.794683
-9,782.731408
8,859
CC(C)=CC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.2071 -1.4856 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -0.1075 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 1.0172 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.0459 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 0.0851 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 0.2089 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 0.1195 3.2618 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 5 7 1 0 6 5 1 0 M END
12,260
0.292798
0.029461
-0.026738
-6.157936
0.95512
7.113056
-7,487.785884
8,860
C[C@H](Cl)C[C@@H](C)Cl
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 3.1867 0.9676 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 0.1206 0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9888 -1.3548 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -2.2760 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8967 -2.3521 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -3.9621 0.8085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 0.8036 1.7512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 2 1 0 3 4 1 0 4 5 1 6 6 4 1 0 M END
12,261
-1.440402
1.311743
-1.738851
-7.853206
0.402728
8.255934
-30,394.231987
8,862
CC(=O)NC(C)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.4566 -1.2539 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -0.1693 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.0860 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 0.8129 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 0.9711 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 0.2165 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 2.1773 -1.5303 C 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 1 0 5 6 2 0 7 5 1 0 M END
12,263
0.96942
1.912445
-1.301513
-7.129383
-0.778246
6.351137
-9,846.970045
8,864
Cc1ccc(C)[nH]1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.9949 0.0350 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.1483 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 1.2487 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.7807 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -0.5979 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -0.9655 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.6114 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 2 1 0 6 5 1 0 7 5 1 0 M END
12,265
-0.634798
-1.833725
0.002994
-5.015058
1.344242
6.359301
-7,858.826147
8,865
Cc1ccc(C)o1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.9572 -0.0996 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.1093 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 1.2134 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 0.7415 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -0.6195 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -1.0185 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 -1.6985 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 7 1 0 6 5 1 0 M END
12,266
0.059989
0.172788
0.000718
-5.4967
0.715659
6.212359
-8,399.251992
8,866
O=NN(CC(F)(F)F)CC(F)(F)F
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.0230 1.3525 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.3188 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.7177 -1.1911 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 2.8444 0.1835 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 3.3447 -0.0202 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.7189 0.9834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.3541 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 1.3412 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 0.0917 3.3501 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 1.9121 3.1192 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 2.0386 3.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -0.5580 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -1.1086 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 2 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 10 1 0 8 9 1 0 8 11 1 0 12 6 1 0 13 12 2 0 M END
12,267
0.636092
1.757988
0.77253
-7.006932
-1.766019
5.240913
-25,539.015165
8,867
Brc1cccc(Br)n1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1982 -0.7216 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -1.4065 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -0.6332 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 0.6889 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.3138 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 0.6729 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 3.2358 0.0094 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.5168 0.1882 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 M END
12,274
-3.279799
-1.93283
-0.148383
-7.088566
-1.40955
5.679016
-146,801.285553
8,868
ClCc1cccc(CCl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7526 1.2416 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 1.2749 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 0.0872 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -1.1299 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.1761 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.0222 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.4907 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -2.9706 -1.8814 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.1177 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 0.0181 1.5127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 3 1 0 9 10 1 0 M END
12,275
-0.700828
1.146226
0.115343
-7.083124
-1.134715
5.948409
-33,471.946481
8,869
N#Cc1cccc(C#N)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7663 1.1731 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 1.2564 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.0821 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -1.1717 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.2435 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -0.0682 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -2.5231 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -3.5579 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 0.1650 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.2365 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 3 0 9 3 1 0 10 9 3 0 M END
12,276
-2.343108
3.578807
0.180882
-7.834158
-2.236776
5.597382
-11,339.828185
8,871
CCC[C@@H](C)OC(C)=O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.3892 0.3581 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 0.0078 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.6105 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 0.3115 1.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3324 0.8327 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.9587 2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 0.4094 3.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -0.5824 3.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 1.2148 4.6399 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 4 6 1 0 4 5 1 6 6 7 1 0 7 9 1 0 8 7 2 0 M END
12,278
-1.224562
1.40549
-0.277681
-7.227344
0.462594
7.689937
-11,582.610342
8,873
Oc1cc(Br)cc(Br)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6819 1.2369 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 1.2272 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0182 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -1.1705 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -1.2045 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.0187 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 0.0278 0.0070 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -2.8309 -0.0088 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 2.3715 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 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 6 7 1 0 8 4 1 0 M END
12,280
-0.18684
2.368035
0.006528
-6.642299
-0.827226
5.815073
-148,411.577169
8,875
Cc1cc(=O)[nH]c(=O)[nH]1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8901 -0.0749 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.0709 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 1.2574 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 1.3141 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 2.3275 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 0.0427 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -1.1963 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -2.2600 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -1.1110 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 3 2 2 0 3 4 1 0 4 6 1 0 4 5 2 0 7 9 1 0 7 6 1 0 8 7 2 0 M END
12,283
-4.710106
-1.260008
-0.005381
-6.702164
-1.009542
5.692622
-12,357.74914
8,876
CC(CC(=O)O)CC(=O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9689 0.0830 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.3778 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -1.7480 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -2.2618 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -2.7363 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -2.1434 2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.3870 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -1.3976 -2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -1.1072 -3.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -2.6642 -2.2362 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 6 1 0 5 4 2 0 7 2 1 0 8 10 1 0 8 7 1 0 9 8 2 0 M END
12,284
-0.136744
2.215813
6.099336
-6.966115
-0.751034
6.21508
-14,573.859724
8,879
Clc1cccnc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7637 1.1676 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 1.2767 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 0.0985 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -1.1332 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -1.2353 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -0.1040 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.1499 -0.0723 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 5 2 0 6 5 1 0 7 3 1 0 M END
12,287
-0.820191
1.921446
-0.021917
-7.113056
-1.034033
6.079023
-19,262.387315
8,881
O=c1cc[nH]cc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7268 1.1918 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 1.2303 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 0.0748 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -1.1541 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -1.2613 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -0.0781 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -0.1454 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 M END
12,290
6.663128
0.362015
0.225781
-5.85589
-0.307489
5.548401
-8,802.930709
8,882
CN1CCCCC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.9075 0.0871 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 0.0209 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -1.3195 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -1.7636 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.7216 -2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 0.6820 -2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 1.0144 -1.0856 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 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 M END
12,291
-0.323359
-0.182962
-0.685242
-5.289893
2.176911
7.466804
-7,924.254794
8,885
CCCCCC(=O)OCCCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 4.1227 -0.4908 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 0.3651 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 1.3892 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 0.7687 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 1.8270 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 1.2424 -2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 0.0877 -3.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 2.1945 -3.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.7866 -5.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 1.8891 -4.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7129 1.5502 -6.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 1.6518 -5.9740 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 5 1 0 7 6 2 0 8 6 1 0 9 10 1 0 9 8 1 0 11 12 1 0 11 10 1 0 M END
12,294
0.034484
1.483618
-0.318967
-7.24095
0.497968
7.738918
-14,791.811135
8,888
CCCC[C@@H](C)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0744 -0.8639 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -0.7425 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -1.2664 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 -1.1510 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -1.5828 2.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4866 -1.5231 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.8235 4.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 7 1 0 5 6 1 6 M END
12,297
0.271734
0.584113
-1.411176
-7.083124
1.972825
9.055949
-8,497.974156
8,889
CCCCC(N)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0103 0.0520 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.0306 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -0.8227 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -0.9055 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -1.7059 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -2.2226 3.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -1.8064 2.5046 N 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 7 1 0 5 6 2 0 M END
12,298
2.812239
1.176074
-1.836171
-6.628693
0.960562
7.589255
-8,902.318487
8,890
CC/C=C/C(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.3254 -1.1180 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -0.2588 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 1.1833 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 1.8604 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 3.2822 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 3.7807 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 4.0323 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 2 0 4 5 1 0 5 7 1 0 6 5 2 0 M END
12,299
-3.647292
-3.920254
-0.52085
-7.298093
-1.327916
5.970178
-9,409.252969
8,892
CCOCC(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0602 0.0629 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.0013 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.9050 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.9518 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 1.9814 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 2.2270 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 2.5796 -2.5790 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 4 1 0 6 5 2 0 7 5 1 0 M END
12,301
-3.286439
-2.833337
2.913753
-7.308978
0.386402
7.69538
-10,419.497746
8,893
CCCC[N+](=O)[O-]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2110 -0.3429 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -0.5639 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 0.6978 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 0.5101 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 0.2336 0.6701 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.8512 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 1.1213 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 5 7 2 0 M CHG 2 5 1 6 -1 M END
12,302
-2.466453
0.566307
-2.601749
-7.885859
-1.766019
6.11984
-9,876.521862
8,894
CCCNC(N)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.5535 1.4027 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 0.0181 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -0.1755 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.0745 -0.8897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 0.5764 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.2287 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 0.4083 -1.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 7 1 0 5 4 1 0 6 5 2 0 M END
12,303
1.066647
-1.456033
3.084765
-6.606924
1.523838
8.130762
-9,338.94489
8,895
CCCOC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1277 -0.0953 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -0.5411 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9761 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -2.3040 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -3.6101 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -3.5803 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -4.6883 0.9380 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 0 5 7 1 0 6 5 1 0 M END
12,304
-0.633493
-0.626092
-0.444974
-6.664068
2.421813
9.085881
-8,497.940303
8,896
O=C(Cl)OCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9262 -0.4790 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -1.1308 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -1.3212 2.8268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -1.2757 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -2.2979 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -2.6352 -1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -3.1330 0.2420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 M END
12,305
-1.306194
2.282193
-0.885405
-8.362059
-0.495247
7.866811
-32,315.51549
8,897
CCCOC(N)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8259 -0.1102 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.0150 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -0.9259 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -0.7805 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -1.5465 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.3508 -0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -1.2805 0.6091 N 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 7 1 0 5 4 1 0 6 5 2 0 M END
12,306
1.02372
1.560513
1.33532
-7.251834
1.746971
8.998805
-9,879.642451
8,899
OCCCBr
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0524 0.1153 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 0.2293 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.8729 2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.0105 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -0.3110 -1.6151 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 1 0 5 4 1 0 M END
12,308
-2.094879
0.150054
0.843911
-7.303536
-0.171432
7.132104
-75,311.060413
8,901
CC#CCC
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0270 0.1540 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.0431 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -1.1311 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -2.1062 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -3.2820 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 3 0 4 5 1 0 M END
12,310
-0.041439
-0.052183
0.037434
-6.519848
1.706154
8.226002
-5,314.179989
8,903
CC=C=CCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9199 0.0393 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.0159 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -0.8219 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 -1.6243 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -1.2052 -3.0759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 2 0 5 4 1 0 M END
12,312
-1.258177
0.168103
2.009937
-6.832779
-0.647631
6.185148
-16,750.444089
8,904
OCCCCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0475 -0.0065 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -1.4095 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -1.4160 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.0803 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -0.8243 1.2434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 1 1 0 4 5 1 0 M END
12,313
-0.328162
1.290495
-0.176348
-7.308978
0.59865
7.907628
-17,794.685952
8,905
CCCNC
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9752 0.0376 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -0.0237 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 0.7620 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.7206 -1.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 1.4263 -2.4102 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 M END
12,315
-0.271921
-0.604127
-0.655517
-5.839563
2.427256
8.266819
-5,817.606305
8,906
COCCCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0038 -0.3585 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.0101 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 1.0164 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 1.2963 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 2.5862 -2.8173 Cl 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 M END
12,316
-1.256808
-1.09646
1.269985
-7.254555
0.628583
7.883138
-17,794.554581