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
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C/C=C/C=C/C(O)=N\CCc1ccccn1
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CCOc1cc(/C=C/[C]([NH])O)ccc1OC
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Cc1ccc(/C=C(\C#N)C(N)=C(C#N)C#N)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0682 -3.6055 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -1.6394 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -3.8288 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -1.1047 -0.7101 C 0 0 0 0 ...
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Cc1nn(C)c(C)c1/C=C/C(O)=N\C(C)(C)C
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7372 -3.0002 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 1.2424 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -5.5778 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -3.3215 -3.1125 C 0 0 0 0 ...
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CCC1=C(C)[SH]=C2[N]C(C)=NC(=O)[C@H]21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.6594 1.3245 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -2.9238 2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 0.6325 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.0238 1.3877 C 0 0 0 0 ...
75,266,354
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CC[C@@H](C)/N=C(O)\C=C\c1cnn(C)c1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.2997 1.9290 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 0.4920 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 8.8826 3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 1.0525 0.0361 C 0 0 0 0 ...
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CC/N=C(O)\C=C\c1nc2ccccc2o1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4443 -3.5341 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.3355 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2392 0.4182 -4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 1.8213 -4.5891 C 0 0 0 0 ...
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CC/N=C(/O)C1=NC(=O)[C@H]2C=CC=CC2=C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.0345 3.4496 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 2.1710 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -4.2255 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 -4.6044 -0.7107 C 0 0 0 0 ...
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COCCNC[C@@H]1CNN[C@@H]1c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.7304 2.2164 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -4.1644 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 -3.7589 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -4.2239 0.3053 C 0 0 0 0 ...
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CC(C)NC[C@@H]1CNN[C@@H]1c1ccccc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.5625 0.9755 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 0.4651 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -3.6111 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -3.1166 -0.7967 C 0 0 0 0 ...
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COC(=O)/C(C#N)=C/c1cc(C)ccc1OC
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5553 0.0029 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 2.2793 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4089 -4.5491 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.4635 0.1540 C 0 0 0 0 ...
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.5018 0.5421 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -5.9779 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 1.2927 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 1.5984 -0.1495 C 0 0 0 0 ...
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0681 -0.5978 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.3291 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 0.4444 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.0803 -0.3117 C 0 0 0 0 ...
75,266,500
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Cn1cc(/C=C/C(O)=N\CC(F)(F)F)cn1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9927 -3.1053 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.2820 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.1600 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 0.3648 0.0859 C 0 0 0 0 ...
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CCc1oc2ccccc2c1/C=C/[C]([NH])O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.6134 -0.8993 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -0.2450 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -1.5324 -5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -2.8105 -5.0733 C 0 0 0 0 ...
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75,266,561
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C#CC/N=C(/O)CN1CCC(O)=NC1=O
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75,266,584
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.6498 1.5954 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 2.9223 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 0.8348 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 0.6603 0.6491 C 0 0 0 0 ...
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9690 -0.3934 3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -1.2486 -2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -0.3924 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -0.7544 -1.1275 C 0 0 0 0 ...
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