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List of molecules among the 133885 GDB9 molecules for which the Corina generated Cartesian coordinates and the B3LYP/6-31G(2df,p) equilibrium geometry lead to
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different SMILES and InChI strings when parsed through the program Openbabel. Given are the indices of these molecules in the database, the original GDB17
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SMILES, the SMILES generated from the Cartesian coordinates using Openbabel, as well as the L1 norm of the difference between the Coulomb matrices (D_IJ in au)
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corresponding to the Corina and B3LYP coordinates.
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==============================================================================================================================================================
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# Index GDB17 SMILES SMILES for B3LYP XYZ SMILES for Corina generated XYZ D_IJ
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==============================================================================================================================================================
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58 NC(=N)C#N NC(=N)C#N [NH]C(=[NH2])C#N 6.036217
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61 NC(=N)C=O NC(=N)C=O [NH]C(=[NH2])C=O 5.631463
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80 [NH3+]CC([O-])=O NCC(=O)O [NH3]CC(=O)[O] 10.09360
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185 N=C1NC=CO1 [NH][C@@H]1NC=CO1 N=c1occ[nH]1 1.588400
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186 N=C1OC=CO1 [NH][C@@H]1OC=CO1 N=c1occo1 1.785040
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245 NC(=N)NC=O NC(=N)NC=O [NH]C(=[NH2])NC=O 4.503399
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267 C[NH2+]CC([O-])=O CNCC(=O)O C[NH2]CC(=O)[O] 8.290945
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280 CC(=O)C(N)=N NC(=N)C(=O)C [NH]C(=[NH2])C(=O)C 10.12159
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286 CC([NH3+])C([O-])=O C[C@H](C(=O)O)N C[C@H](C(=O)[O])[NH3] 12.34491
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752 N=C1NC=NO1 [NH][C@H]1NC=NO1 N=c1onc[nH]1 5.453974
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753 N=C1NN=NN1 [NH][C@@H]1NN=NN1 N=c1[nH]nn[nH]1 1.969069
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754 N=C1OC=NO1 [NH][C@@H]1ON=CO1 N=c1onco1 5.516224
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755 N=C1ON=NO1 [NH][C@@H]1ON=NO1 N=c1onno1 5.162241
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881 CC1=CNC(=N)O1 CC1=CN[C@@H](O1)[NH] Cc1c[nH]c(=N)o1 2.128639
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884 CC1=COC(=N)N1 CC1=CO[C@@H](N1)[NH] Cc1coc(=N)[nH]1 1.658691
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885 CC1=COC(=N)O1 CC1=CO[C@H](O1)[NH] Cc1coc(=N)o1 2.221851
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888 NC1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)N Nc1c[nH]c(=N)o1 2.178052
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891 NC1=COC(=N)O1 [NH][C@@H]1OC=C(O1)N Nc1coc(=N)o1 2.137957
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894 OC1=CNC(=N)O1 [NH][C@H]1NC=C(O1)O Oc1c[nH]c(=N)o1 2.276974
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897 OC1=COC(=N)N1 [NH][C@H]1NC(=CO1)O Oc1coc(=N)[nH]1 1.736408
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898 OC1=COC(=N)O1 [NH][C@H]1OC(=CO1)O Oc1coc(=N)o1 2.413544
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906 N=C1C=COC=N1 [NH]C1=CCOC=N1 N=c1ccocn1 1.854791
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907 N=C1N=CNC=N1 [NH]C1=NCNC=N1 N=c1nc[nH]cn1 22.33349
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908 N=C1N=COC=N1 [NH][C@@H]1N=COC=N1 N=c1ncocn1 21.21309
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914 N=C1NC=NC=N1 [NH]C1=NC=NCN1 N=c1ncnc[nH]1 7.051838
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1003 CN1C=COC1=N CN1C=CO[C@@H]1[NH] Cn1ccoc1=N 7.747874
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1102 CC(C)([NH3+])C([O-])=O OC(=O)C(N)(C)C [O]C(=O)C([NH3])(C)C 13.85569
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1115 CC(=O)NC(N)=N NC(=N)NC(=O)C [NH]C(=[NH2])NC(=O)C 11.23965
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1117 NC(=[NH2+])CC([O-])=O [CH2]C(=[NH2])N.O=C=O NC(=[NH2])CC(=O)[O] 22.27789
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1126 CC([NH3+])CC([O-])=O C[C@H](CC(=O)O)N C[C@H](CC(=O)[O])[NH3] 7.726201
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1129 C[NH+](C)CC([O-])=O CN(CC(=O)O)C C[NH](CC(=O)[O])C 10.70834
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1232 [O-]C(=O)CNC=[NH2+] NC=NCC(=O)O [O]C(=O)CNC=[NH2] 36.50570
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1259 NC=[NH+]CC([O-])=O NC=NCC(=O)O [O]C(=O)CNC=[NH2] 36.24233
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1265 [NH3+]CC#CC([O-])=O NCC#CC(=O)O [NH3]CC#CC(=O)[O] 10.17933
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1281 CC[NH2+]CC([O-])=O CCNCC(=O)O CC[NH2]CC(=O)[O] 9.170403
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1284 C[NH2+]CCC([O-])=O CNCCC(=O)O C[NH2]CCC(=O)[O] 14.01778
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1290 [NH3+]CCCC([O-])=O NCCCC(=O)O [NH3]CCCC(=O)[O] 18.66856
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1584 NC(=N)C(=O)C#C NC(=N)C(=O)C#C [NH]C(=[NH2])C(=O)C#C 1.895287
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1585 NC(=N)C(=O)C#N NC(=N)C(=O)C#N [NH]C(=[NH2])C(=O)C#N 1.811070
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1588 NC(=N)C(=O)C=O NC(=N)C(=O)C=O [NH]C(=[NH2])C(=O)C=O 1.779035
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1596 NC(=N)C(O)C#N NC(=N)[C@H](C#N)O [NH]C(=[NH2])[C@H](C#N)O 7.136924
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1600 [NH3+]C(C#C)C([O-])=O N[C@H](C(=O)O)C#C [NH3][C@H](C(=O)[O])C#C 13.27150
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1637 CN(C=O)C(N)=N CN(C(=N)N)C=O CN(C(=[NH2])[NH])C=O 7.794703
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1645 CCC(=O)C(N)=N CCC(=O)C(=N)N CCC(=O)C(=[NH2])[NH] 2.137097
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1652 COC(=O)C(N)=N COC(=O)C(=N)N COC(=O)C(=[NH2])[NH] 2.198262
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1654 NC(=N)C(=O)CO NC(=N)C(=O)CO [NH]C(=[NH2])C(=O)CO 2.031947
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1675 CCC([NH3+])C([O-])=O CC[C@H](C(=O)O)N CC[C@H](C(=O)[O])[NH3] 13.06905
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1680 C[NH2+]C(C)C([O-])=O C[C@@H](C(=O)O)NC C[C@@H](C(=O)[O])[NH2]C 13.91961
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1684 [NH3+]C(CO)C([O-])=O OC[C@@H](C(=O)O)N OC[C@@H](C(=O)[O])[NH3] 13.85054
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1685 NC(C[NH3+])C([O-])=O N[C@H](C(=O)O)CN N[C@H](C(=O)[O])C[NH3] 17.24594
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1686 [NH3+]CC(O)C([O-])=O NC[C@H](C(=O)O)O [NH3]C[C@H](C(=O)[O])O 14.43758
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1806 [NH3+]C1(CC1)C([O-])=O OC(=O)C1(N)CC1 [O]C(=O)C1([NH3])CC1 7.127893
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1994 [O-]C(=O)CC1C[NH2+]1 OC(=O)C[C@H]1CN1 [O]C(=O)C[C@H]1C[NH2]1 7.843359
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2356 [O-]C(=O)C1CC[NH2+]1 OC(=O)[C@H]1CCN1 [O]C(=O)[C@H]1CC[NH2]1 7.171507
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2357 [O-]C(=O)C1C[NH2+]C1 OC(=O)C1CNC1 [O]C(=O)C1C[NH2]C1 12.60798
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2386 [NH3+]C1CC1C([O-])=O N[C@H]1C[C@H]1C(=O)O [NH3][C@H]1C[C@H]1C(=O)[O] 8.873122
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3704 CC1=NOC(=N)O1 CC1=NO[C@@H](O1)[NH] Cc1noc(=N)o1 23.19828
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3751 CN1C=NOC1=N CN1C=NO[C@@H]1[NH] Cn1cnoc1=N 32.97848
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3763 CN1N=COC1=N CN1[C@H]([NH])OC=N1 Cn1ncoc1=N 1.804659
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3771 CN1N=NNC1=N CN1N=NN[C@H]1[NH] Cn1nn[nH]c1=N 2.478519
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3773 CN1N=NOC1=N CN1N=NO[C@@H]1[NH] Cn1nnoc1=N 47.50930
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3831 N=C1C=NNC=N1 [NH]C1=NCNN=C1 N=c1cn[nH]cn1 39.76283
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3838 N=C1N=CON=N1 [NH][C][N]C=O.N#N [NH]C1=N[N]OC=N1 50.99306
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3842 N=C1NN=CC=N1 [NH]C1NCCNN1 [NH]C1=NCC=NN1 22.58177
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3885 NC1=NOC(=N)N1 [NH][C@@H]1ON=C(N1)N Nc1noc(=N)[nH]1 5.839205
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3886 NC1=NOC(=N)O1 [NH][C@H]1ON=C(O1)N Nc1noc(=N)o1 24.15656
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3891 [NH3+]CC1=N[N-]N=N1 NCc1nnn[nH]1 [NH3]Cc1nnn[nH]1 24.79379
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3895 O=C1C=CON=N1 [O][C][CH]C=O.N#N O=c1cconn1 35.63872
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3899 O=C1N=CON=N1 O=CN=C=O.N#N O=c1nconn1 53.14760
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3941 OC1=NNC(=N)N1 [NH][C@@H]1NC(=NN1)O Oc1n[nH]c(=N)[nH]1 22.48692
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3945 OC1=NOC(=N)O1 [NH][C@@H]1OC(=NO1)O Oc1noc(=N)o1 24.61596
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4010 C[NH2+]CC(C=O)=N[O-] CNC[C](C=O)N[O] C[NH2]CC(=N[O])C=O 32.62044
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4232 NC(=N)C(F)(F)F NC(=N)C(F)(F)F [NH]C(=[NH2])C(F)(F)F 4.819105
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4239 N=C1NC(=N)C=CO1 [NH][C@@H]1OCC=C(N1)[NH] N=C1OCC=C(N1)[NH] 2.303502
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4240 N=C1NC(=N)N=CO1 [NH][C@H]1OC=N[C@@H](N1)[NH] N=c1ncoc(=N)[nH]1 2.578808
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4266 CC1=NC(=N)N=CN1 C[C@@H]1NC=NC(=N1)[NH] Cc1nc(=N)nc[nH]1 2.409085
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4267 CC1=NC(=N)N=CO1 CC1=N[C@@H](N=CO1)[NH] Cc1nc(=N)nco1 40.09121
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4276 NC1=NC(=N)C=CO1 N[C@H]1OC=CC(=N1)[NH] Nc1nc(=N)cco1 2.383421
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4277 NC1=[NH+]C(=N)N=C[N-]1 N[C@H]1N=CN=C(N1)[NH] Nc1ncnc(=N)[nH]1 31.41432
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4278 NC1=NC(=N)N=CO1 N[C@H]1OC=NC(=N1)[NH] Nc1nc(=N)nco1 9.498572
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4290 OC1=NC(=N)C=CN1 [NH]C1=N[C@H](NC=C1)O OC1=NC(=CCN1)[NH] 1.783895
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4291 OC1=NC(=N)C=CO1 OC1=NC(=CCO1)[NH] Oc1nc(=N)cco1 2.604106
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4292 OC1=NC(=N)N=CN1 [NH]C1=N[C@@H](O)NC=N1 Oc1nc(=N)nc[nH]1 2.484245
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4293 OC1=NC(=N)N=CO1 [NH][C@@H]1N=C(O)OC=N1 Oc1nc(=N)nco1 2.837341
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4303 CC1=NC(=N)NC=N1 C[C@@H]1N=C([NH])NC=N1 Cc1nc(=N)[nH]cn1 29.97388
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4329 OC1=NC(=N)NC=N1 [NH]C1=NC(=NCN1)O [NH]C1=N[C@@H](N=CN1)O 2.240187
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4392 CC1=NC=CC(=N)O1 [NH]C1=CCN=C(O1)C Cc1nccc(=N)o1 39.31768
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4395 CC1=NC=NC(=N)N1 C[C@H]1N=CN=C(N1)[NH] Cc1ncnc(=N)[nH]1 2.387312
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4396 CC1=NC=NC(=N)O1 C[C@@H]1N=CN=C(O1)[NH] CC1=NCN=C(O1)[NH] 2.736436
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4422 OC1=NC=CC(=N)N1 [NH]C1=CCN=C(N1)O Oc1nccc(=N)[nH]1 2.059161
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4423 OC1=NC=CC(=N)O1 [NH]C1=CCN=C(O1)O Oc1nccc(=N)o1 2.671334
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