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
3,899,606
CCCCC[C@H]1CC(=O)C[C@H](O)C1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.9052 0.2652 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.2042 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -1.2290 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.2992 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -2.7384 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -2.2402 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0005 -4.3484 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3338 -4.4927 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -2.8649 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9559 -3.0019 -2.1186 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7455 -5.1270 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -2.4014 -3.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 -6.1651 -0.7581 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 1 0 6 9 1 0 8 11 1 0 9 5 1 6 9 7 1 0 10 8 1 0 10 6 1 0 11 7 1 0 10 12 1 6 13 11 2 0 M END
75,274,971
1.857708
2.251404
1.505552
-6.495358
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6.027322
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3,899,608
CC[C@H]1CC=C(c2ccccc2)C(=O)C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8733 -0.4977 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.7977 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 6.9318 4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 5.8664 5.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 6.7832 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.6629 4.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 5.5802 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 2.0653 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 3.2741 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.6866 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.7985 1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6137 4.5039 3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 3.2496 2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 1.9239 3.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.8199 4.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 11 2 1 6 3 4 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 12 1 0 8 11 1 0 8 9 1 0 9 13 2 0 10 14 1 0 11 10 1 0 12 6 2 0 13 14 1 0 13 12 1 0 14 15 2 0 M END
75,274,973
2.3849
0.038475
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4.786483
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3,899,609
OC1=N[C@H]2N[C@@H](O)N[C@H]2C(O)=N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.3526 -1.4894 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1469 -1.1383 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2130 -0.4850 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.8513 -1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 1.0230 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -2.8044 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.0587 -0.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 0.2567 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.7109 -0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -0.9409 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -2.4294 -2.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 2.3359 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 7 1 0 4 6 1 0 5 8 2 0 1 6 1 6 2 7 1 6 8 2 1 0 9 3 2 0 9 5 1 0 10 3 1 0 4 11 1 6 12 5 1 0 M END
75,275,021
-1.25662
-2.617758
2.434614
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-1.178253
5.344316
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3,899,611
CC1=C([CH]NN(C)C)c2ccccc2[N]1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.3498 0.8309 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -3.9066 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -4.1425 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -0.5724 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 0.8289 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -1.2349 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 1.6008 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -2.0274 -0.2085 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8234 0.5490 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -0.4724 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.7745 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.9424 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -2.3714 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 1.5307 -0.1559 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2265 -3.7117 -0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 3 15 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 11 1 0 9 11 2 0 9 14 1 0 10 12 1 0 10 6 2 0 11 10 1 0 12 7 2 0 13 8 1 0 13 15 1 0 14 12 1 0 15 2 1 0 M RAD 2 8 2 14 2 M END
75,275,103
-4.555741
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0.272066
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-1.107503
4.225928
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3,899,613
OC1=NC(S)=N[C@@H]1/C=C/c1ccccc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.8090 -3.0334 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.6411 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -3.6529 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -0.8768 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -2.8895 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -0.6279 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.0152 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -1.4840 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.0530 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5678 -0.0906 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -0.4238 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -0.3317 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -0.2902 -1.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 0.0671 -2.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9345 -0.7185 -0.1842 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 8 1 0 5 3 2 0 6 8 1 0 7 6 2 0 8 4 2 0 9 7 1 6 9 12 1 0 10 9 1 0 11 15 1 0 11 12 2 0 13 10 2 0 13 11 1 0 14 10 1 0 M END
75,275,187
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1.143667
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4.944309
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3,899,614
C/C(=C\c1ccccc1)[C@H]1N=C(S)N=C1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5961 -0.1272 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 1.4501 4.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 1.9452 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.4751 4.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 1.4616 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.0037 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -0.0808 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -0.3145 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 0.4643 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.7737 -1.0947 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5747 0.3653 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.2493 -3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -1.7842 -2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 0.0613 -3.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 1.5393 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -2.0170 -4.7924 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 4 2 0 3 2 1 0 5 9 1 0 5 3 2 0 6 4 1 0 7 9 1 0 8 7 2 0 9 6 2 0 10 8 1 6 11 15 1 0 11 10 1 0 12 13 2 0 13 10 1 0 14 12 1 0 14 11 2 0 16 12 1 0 M END
75,275,188
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0.50126
4.323688
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5.134788
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3,899,615
NN1CCN(N/C=C2\C=CC(=O)C(O)=C2)CC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6441 0.8638 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.9144 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -1.2325 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 1.0741 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -0.8671 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 1.4797 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 0.6574 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 0.6949 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.7375 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 0.8442 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 0.7070 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 -0.5946 3.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.8355 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 -0.2276 3.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.4628 1.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 0.8892 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.6383 -3.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 14 1 0 4 14 1 0 5 3 1 0 6 4 1 0 7 9 1 0 8 13 1 0 9 8 2 0 9 1 1 0 10 2 1 0 11 7 2 0 11 10 1 0 13 15 1 0 14 12 1 0 15 5 1 0 15 6 1 0 16 10 2 0 17 11 1 0 M END
75,275,247
8.68449
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4.732125
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3.447682
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CC1=C[C@H](N2CC=C([NH])N=C2O)C[C@@]1(C)CO
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0016 0.0222 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 2.4603 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -0.6094 4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.5142 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -0.7237 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 1.2963 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.4123 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 0.2337 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -0.1972 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8732 -0.5798 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -0.3412 2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.6243 -0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1420 -0.6754 6.2063 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9457 -0.4283 4.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -0.3915 2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.6718 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 -0.1769 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 3 10 2 0 4 3 1 0 5 9 1 0 6 9 1 0 8 12 1 0 8 5 2 0 9 15 1 1 10 13 1 0 11 14 2 0 12 7 1 0 12 6 1 0 12 2 1 1 14 10 1 0 15 11 1 0 15 4 1 0 16 7 1 0 17 11 1 0 M RAD 1 13 2 M END
75,275,255
-2.82311
1.097597
-4.591473
-5.458604
-0.321094
5.137509
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3,899,618
S=C1[N][C]2[N][C]3C=CC=C[C@H]3N2N1
RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 0.9806 0.3401 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.6643 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.0238 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 2.6476 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.9462 0.9181 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5737 2.4190 0.8536 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2237 1.9346 2.3312 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0452 3.7894 3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 0.7107 1.7318 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2945 2.4272 2.8813 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8287 4.0858 2.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 2.8531 2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 4.9368 3.7683 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 4 6 1 0 5 3 1 0 5 9 1 0 6 5 1 0 6 12 1 1 7 9 1 0 7 10 1 0 8 13 2 0 10 8 1 0 11 8 1 0 12 11 1 0 12 7 1 0 M RAD 4 5 2 7 2 9 2 10 2 M END
75,275,257
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2.397323
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3,899,619
Fc1ccc(NC[C@H]2N=NC(S)=N2)cc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.5348 1.3030 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.3368 -2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.2702 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.6858 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -2.0671 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 1.3250 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -0.7380 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -3.2480 0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4949 -5.3067 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.3218 -3.7206 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7673 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -4.4482 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -3.5878 0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -4.7898 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -6.9886 -0.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 3 7 1 0 4 7 2 0 8 5 1 6 6 1 1 0 6 2 2 0 7 11 1 0 8 13 1 0 9 12 2 0 9 14 1 0 10 6 1 0 11 5 1 0 12 8 1 0 14 13 2 0 15 9 1 0 M END
75,275,258
1.197894
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0.402337
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CCCN1CC[C@@H](O)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.4743 -1.5336 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -1.4500 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 -1.0954 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.3518 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -1.2512 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 1.1368 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 0.2578 -0.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9378 1.3752 -0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0556 -0.1626 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 0.4296 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 2.6519 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 7 1 0 3 5 1 0 8 7 1 0 8 11 1 1 8 6 1 0 9 5 1 0 9 6 1 0 9 4 1 0 7 10 1 6 M END
75,275,495
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OCCN1CC[C@@H](O)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.5022 1.1183 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.0338 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -2.3551 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -3.6745 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.0919 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 1.2811 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6506 -0.0683 0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5003 -1.2370 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -3.5857 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 2.2486 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 0.0497 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 4 3 1 0 6 7 1 0 7 11 1 1 7 5 1 0 8 2 1 0 8 5 1 0 8 3 1 0 9 4 1 0 6 10 1 6 M END
75,275,498
1.134721
1.764003
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C[C@@H](c1ccccc1)N1CC[C@@H](O)[C@H](O)C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.5910 0.3679 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -2.8082 2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -2.3536 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -2.0880 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -1.1871 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -0.9259 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 3.3044 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.3276 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 2.9881 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 0.7700 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5848 -0.4616 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 4.4939 1.7643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4235 3.9931 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2851 1.8598 0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 5.3506 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 5.0951 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 8 7 1 0 9 13 1 0 9 14 1 0 10 14 1 0 10 11 1 0 11 6 1 0 11 5 2 0 12 15 1 1 12 7 1 0 13 12 1 0 14 8 1 0 13 16 1 6 M END
75,275,499
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.1467 -0.8862 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.4753 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -1.1065 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6362 -0.3876 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -1.1384 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 -0.5009 -3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 0.8450 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 0.8567 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 0.0633 -1.6841 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5419 0.5667 -2.8146 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4962 1.7729 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 0.0204 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3061 0.7850 -3.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 0.9541 -1.8867 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 1.7944 -3.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 1.3845 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 3.0026 -4.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 5 2 0 6 4 1 0 7 12 1 0 8 16 1 0 9 7 1 0 9 3 1 0 10 4 1 0 10 14 1 1 11 15 1 0 12 2 1 6 12 5 1 0 12 8 1 0 13 11 2 0 13 6 1 0 9 14 1 1 15 10 1 0 17 11 1 0 M END
75,275,673
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2118 0.8783 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.3913 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.3684 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 0.3287 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -0.9756 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -0.1372 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.7699 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -1.2409 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 0.8782 -0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6228 1.4333 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 2.1877 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -0.2615 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0749 2.2497 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 1.0179 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -2.1949 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9466 1.5776 0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 3.1428 -1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 5 2 0 3 9 1 0 5 12 1 0 6 4 1 0 9 14 1 1 9 7 1 0 10 16 1 0 10 4 1 0 11 13 1 0 11 14 1 0 12 2 1 6 12 7 1 0 12 8 1 0 13 10 2 0 14 6 1 0 15 8 1 0 17 11 2 0 M END
75,275,675
0.590142
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OC[C@@H]1C[C@@H](c2ccccc2)NN=C1O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0571 -0.4316 4.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -1.4401 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 0.6719 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.3398 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 0.7713 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.1690 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 -1.4997 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.2368 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.7435 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5590 -0.1707 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1514 0.7677 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.1368 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.6098 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.2668 1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 1.2768 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 10 1 0 6 9 1 0 9 7 1 6 7 14 1 0 8 4 2 0 8 5 1 0 10 8 1 1 11 9 1 0 11 15 1 0 12 10 1 0 12 13 1 0 13 11 2 0 M END
75,275,795
0.447208
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3,899,631
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RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3850 -0.5265 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -0.2527 -2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.5119 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.2593 -3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 3.3618 3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 1.1704 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 0.1254 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 2.9436 4.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -1.8877 -2.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 2.5038 2.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 2.9480 0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 1.6080 4.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 3.7447 5.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 2.0618 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 1 2 0 4 2 1 0 4 9 2 0 5 8 1 0 6 14 1 0 7 1 1 0 7 6 1 0 8 12 1 0 8 13 2 0 9 3 1 0 10 5 2 0 11 10 1 0 14 11 1 0 M END
75,275,850
1.215797
1.435689
-0.619413
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5.093971
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3,899,632
CC(=O)/C=C(/O)C/C(O)=C\C(C)=O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.3017 2.5847 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.2992 -4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 1.3124 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -1.0730 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 1.1484 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.9252 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -1.2737 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.9121 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.0280 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 1.9315 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -0.6868 -2.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.3026 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 0.0153 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 1 0 4 9 2 0 5 8 1 0 6 1 1 0 7 11 2 0 7 4 1 0 8 3 2 0 9 5 1 0 9 13 1 0 10 6 2 0 12 8 1 0 M END
75,275,854
-0.013547
0.162064
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CC1=C2C(=O)N(O)c3ncccc3[C@@H]2N=N1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.5940 1.4495 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -3.2948 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 -2.7934 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 -2.4025 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.4958 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -1.4356 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 0.5218 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -0.7229 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0436 -0.6272 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 1.4130 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -1.0854 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -0.7292 -0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.4481 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 0.7543 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 2.5596 -1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 1.4638 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 2 0 4 2 1 0 5 12 1 0 5 7 2 0 6 3 1 0 6 8 1 0 7 8 1 0 9 6 2 0 10 14 1 0 10 7 1 0 11 4 2 0 11 9 1 0 12 13 2 0 8 13 1 6 14 9 1 0 15 10 2 0 16 14 1 0 M END
75,276,001
1.150088
-3.649479
0.924119
-6.225965
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3.684422
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3,899,635
CCCN1C(=O)N=C(O)[C@H]([N+](=O)[O-])[C@@H]1Cl
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0172 -1.5877 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.7455 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -0.8438 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 -2.2992 -1.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2069 -1.8749 -2.0096 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4018 -1.0378 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -0.0700 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 -1.1336 -3.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -0.0601 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -0.9912 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -3.3122 -2.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 -0.9866 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.6918 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -3.2177 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 -4.2033 -2.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 6 1 0 5 4 1 0 5 10 1 0 6 9 2 0 7 13 2 0 5 8 1 6 9 7 1 0 10 3 1 0 10 7 1 0 4 11 1 6 12 6 1 0 14 11 1 0 15 11 2 0 M CHG 2 11 1 14 -1 M END
75,276,252
-1.843443
-4.164031
0.423589
-7.537554
-3.363327
4.174226
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3,899,636
NC1=CC(=O)C=C[C]1C1=N[N]C(=S)N1N
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8124 1.1192 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.2597 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3545 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -0.2124 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 0.1045 0.0152 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7895 -1.2143 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 0.3424 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 0.2560 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -2.3012 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -1.6264 1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.5873 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.5351 -0.0812 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.8047 -0.4721 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.3543 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4944 -0.2362 0.8084 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 2 0 3 4 1 0 4 14 2 0 5 2 1 0 5 7 1 0 6 5 1 0 6 3 2 0 7 13 1 0 8 13 1 0 8 15 2 0 9 6 1 0 11 12 1 0 11 7 2 0 12 8 1 0 13 10 1 0 M RAD 2 5 2 12 2 M END
75,276,320
0.542513
-4.296375
-2.150202
-6.266782
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1.95922
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3,899,638
C/C(=N/N[C@@H](N)S)c1ccccn1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.4175 0.1420 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 4.0577 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 4.1820 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 2.7927 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 3.0145 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 0.2980 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 1.6577 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 -2.2046 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8022 -3.2785 -0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 1.7930 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.8193 -1.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.8796 -0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 -2.1066 0.5019 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 2 0 3 5 1 0 4 7 2 0 4 2 1 0 6 11 2 0 6 7 1 0 7 10 1 0 8 13 1 0 8 9 1 6 10 5 2 0 11 12 1 0 12 8 1 0 M END
75,276,551
-1.737649
4.278001
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4.280351
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3,899,639
CN[C@@H](S)N/N=C(/C)c1ccccn1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.6793 0.0293 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 4.0021 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -1.7526 3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.6758 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -1.1954 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -1.0353 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 0.0451 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -0.5662 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.6138 -1.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6445 2.9821 -0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -0.4989 2.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.6220 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.6742 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 1.2530 -1.4292 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 10 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 8 1 0 8 11 1 0 8 5 2 0 9 10 1 0 9 13 1 0 11 6 2 0 12 13 1 0 12 7 2 0 9 14 1 1 M END
75,276,555
-2.071847
-0.187625
2.879735
-5.515748
-1.273493
4.242255
-26,355.148808
3,899,640
COC(=O)CC[C@H]1O[C@H](OC)[C@H](O)[C@@H]1O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.3233 -2.6443 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 2.2366 5.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.8340 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 0.3177 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 2.3686 2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3773 -0.4731 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 3.9072 2.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1104 4.1994 4.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5856 2.9983 4.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4063 -0.0046 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 4.4384 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 5.4719 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.8009 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 3.2653 4.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.9088 3.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 3 4 1 0 5 3 1 1 5 7 1 0 5 15 1 0 6 13 1 0 6 4 1 0 7 8 1 0 8 12 1 1 8 9 1 0 9 14 1 6 10 6 2 0 7 11 1 1 14 2 1 0 15 9 1 0 M END
75,277,009
0.358433
-3.320971
0.744911
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0.272114
7.102171
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3,899,641
CCN(/C=C/c1ccccc1Cl)C(C)=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.9495 1.7548 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 0.2217 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 2.3178 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 2.8684 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 3.8770 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 2.5453 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 4.5511 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.8732 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.9255 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 0.5673 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 3.2030 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 4.2139 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 5.1234 2.7256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 1.6082 -0.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -0.0361 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 1 1 0 4 5 2 0 5 7 1 0 6 11 2 0 6 4 1 0 8 11 1 0 9 8 2 0 10 14 1 0 11 12 1 0 12 7 2 0 12 13 1 0 14 3 1 0 14 9 1 0 15 10 2 0 M END
75,277,117
-2.299506
0.228236
-0.091349
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-1.042196
4.478994
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3,899,642
C=CCN(/C=C/c1ccccc1Cl)C(C)=O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.8271 -0.1777 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -1.8039 2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.3465 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 3.3707 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 3.3803 -3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 2.4982 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 2.5090 -3.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 0.6611 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -1.2429 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.2792 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -0.8423 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 1.5887 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 1.6343 -3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 0.5451 -4.3871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -0.6100 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -0.2947 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 9 1 0 4 6 2 0 5 4 1 0 7 13 1 0 7 5 2 0 8 10 2 0 9 15 1 0 10 15 1 0 11 16 2 0 11 2 1 0 12 8 1 0 12 6 1 0 13 12 2 0 14 13 1 0 15 11 1 0 M END
75,277,118
-2.28657
-0.962125
0.098973
-5.567449
-0.95512
4.61233
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3,899,644
C=CCN(/C=C/c1ccccc1C)C(C)=O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 5.5212 -2.8688 -3.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 -2.1495 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 0.1511 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.3123 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 0.4487 3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 1.2451 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -0.6353 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 0.9485 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 -0.4755 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -0.8272 -3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -0.1952 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1526 -0.9547 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -0.2888 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -0.1542 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -0.4136 -2.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.5259 -3.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 12 1 0 4 10 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 14 1 0 10 15 1 0 11 9 2 0 12 7 2 0 13 15 1 0 13 3 1 0 14 12 1 0 14 8 2 0 15 11 1 0 16 13 2 0 M END
75,277,120
1.258529
0.02418
1.478828
-5.474931
-0.83539
4.639541
-18,331.886879
3,899,646
Cc1ccc([C@H]2[CH]c3cnccc3[N]C2=O)cc1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 4.9919 -5.2514 4.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -3.0257 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -3.9001 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 -1.9217 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -2.7953 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.2252 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 0.8707 -3.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.8350 -0.8455 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6658 -0.4760 -3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -4.0391 3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.7955 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -0.2104 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -0.5519 0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9134 0.7241 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 0.6404 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.0207 -3.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 1.1019 0.3172 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2985 1.1457 2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3 10 2 0 4 2 2 0 5 11 2 0 5 3 1 0 6 14 2 0 7 6 1 0 8 13 1 0 9 12 2 0 10 2 1 0 10 1 1 0 11 4 1 0 12 14 1 0 12 8 1 0 13 15 1 0 13 11 1 1 14 17 1 0 15 18 2 0 16 7 2 0 16 9 1 0 17 15 1 0 M RAD 2 8 2 17 2 M END
75,277,270
1.377905
-3.58975
-1.782414
-6.340253
-3.292578
3.047675
-20,776.199657