Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
| smiles,score | |
| O=C(O)c1[nH]nc2c1CSC2,0.5488116360940264 | |
| CNC(=O)c1ccc2snnc2c1,0.6537697851298473 | |
| C#CC(N)CCC(=O)O,0.7225273536420722 | |
| NNc1ccc(S(N)(=O)=O)cc1Cl,0.7408182206817179 | |
| NC(=S)N/N=C/c1ccccc1O,0.5352614285189903 | |
| CSc1ccc(-c2ccco2)nn1,0.5488116360940264 | |
| CONC(=O)c1[nH]c(Br)cc(=O)c1O,0.5488116360940264 | |
| CC(=O)NS(=O)(=O)c1ccccc1,0.5352614285189903 | |
| *c1ccc(*)n1CCC(=O)OC,0.7225273536420722 | |
| O=C(NO)c1ccc(Br)cc1,0.5488116360940264 | |
| NS(=O)(=O)c1cc2ccccc2o1,0.6537697851298473 | |
| CCCc1cc(C(=O)O)n[nH]1,0.6065306597126334 | |
| CC(=O)Cn1ncc(Br)c(Br)c1=O,0.6703200460356393 | |
| COC(=O)c1[nH]nc2ccccc12,0.6065306597126334 | |
| O=C(NO)c1ccc(O)c(O)c1,0.5488116360940264 | |
| C/C(=N\NC=O)c1ccncc1,0.6065306597126334 | |
| COc1cc(Br)c(N)c(C(=O)[O-])c1,0.6537697851298473 | |
| CCNC1=NS(=O)(=O)c2sc(Cl)cc2N1,0.6065306597126334 | |
| Cc1cncc(C(=O)O)c1,0.7408182206817179 | |
| C=CCN1C(=O)[C@@H](C)NC1=S,0.5488116360940265 | |
| *CC(*)OC(=O)CCC#N,0.5915553643668151 | |
| C=CCSc1ccsc1C(=O)O,0.5915553643668151 | |
| O=C1NC(=S)CN1c1ccccc1,0.5488116360940264 | |
| [NH3+]Cc1cc(C(F)(F)F)cnc1Cl,0.591555364366815 | |
| CNC1=NS(=O)(=O)c2cc(Br)ccc2N1,0.5488116360940264 | |
| Cc1ccc(N)cc1O,0.7225273536420722 | |
| O=C(NCc1cccs1)c1cnsn1,0.6065306597126334 | |
| ClCc1nnc(-c2ccccc2)o1,0.5352614285189903 | |
| Cc1nc2ccc(N)cc2s1,0.6065306597126334 | |
| N=C(N)SCc1ccc(Cl)cc1Cl,0.5488116360940264 | |
| *NCc1cccc(N*)c1,0.6065306597126334 | |
| Nc1nnc(-c2ccc(O)cc2)s1,0.6537697851298473 | |
| NC(=O)c1cccc2c1C(=O)NC2,0.6065306597126334 | |
| COc1ccc(C(=O)O)nc1C,0.6065306597126334 | |
| N=C(N)Nc1ccc2c(c1)OCO2,0.5915553643668151 | |
| O=[N+]([O-])/C=C/c1ccc(Cl)cc1,0.5352614285189903 | |
| O/N=c1/ccc2ccccc2o1,0.5488116360940264 | |
| N#C/C=C/c1cccc(B(O)O)c1,0.5488116360940264 | |
| Cc1nc2ccccc2c(=O)[nH]1,0.5915553643668151 | |
| *NNC(=O)c1ccc(C(*)=O)cc1,0.5915553643668151 | |
| O=C(O)c1nccn1Cc1ccsc1,0.5352614285189903 | |
| C#CCSc1ccncc1S(N)(=O)=O,0.7225273536420722 | |
| CC[C@]1(Br)C(=O)NN=C1C,0.7408182206817179 | |
| NC1=NCC(C(=O)O)CC1,0.5915553643668151 | |
| Cc1n[n+]([O-])c2ccccc2[n+]1[O-],0.7225273536420722 | |
| NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0.5488116360940264 | |
| CC1(C(=O)Nc2nncs2)CC1(Br)Br,0.6703200460356393 | |
| C1Cc2sc3nsnc3c2CN1,0.5488116360940264 | |
| O=C(/C=C/C=C/c1csc(Br)n1)NO,0.7408182206817179 | |
| CC1=C[C@H](O)[C@H]2O[C@H]2C1=O,0.5915553643668151 | |
| CSc1nc2ccccc2[nH]1,0.6065306597126334 | |
| CCOC(=O)c1cnc2scnn2c1=O,0.5352614285189903 | |
| Cc1nonc1CSCC(=O)[O-],0.7408182206817179 | |
| O=C1Nc2ccccc2S(=O)(=O)N1,0.6065306597126334 | |
| O=C(O)Cc1cccc(O)c1,0.5488116360940264 | |
| O=C(CNc1ccc(Cl)cc1)NO,0.6537697851298473 | |
| N#CSc1ccc(S(N)(=O)=O)cc1,0.6703200460356393 | |
| Cn1ncc2c(Cl)cccc21,0.5352614285189902 | |
| Nc1c(Cl)cnn1CCO,0.5352614285189902 | |
| CS(=O)(=O)c1ccc(O)cc1,0.6065306597126334 | |
| NC(=O)NC(=O)CSc1ncccn1,0.5352614285189902 | |
| Nc1ccc(C(F)(F)F)c(O)c1,0.5352614285189902 | |
| CC(C)Oc1nc(Br)cs1,0.7225273536420722 | |
| *NCCCNC(=O)NC(*)=O,0.5488116360940264 | |
| Cc1nc2ccccc2[nH]1,0.5915553643668151 | |
| C#CC[C@@H](O)c1cncc(Br)c1,0.5352614285189902 | |
| Cc1cccc2c1NC(=O)NS2(=O)=O,0.6537697851298473 | |
| CC(=O)Nc1cccc(F)c1,0.7408182206817179 | |
| CCOC(=O)c1nsc2c(=O)[nH]cnc12,0.5352614285189902 | |
| Nc1ccc([N+](=O)[O-])cc1N,0.7225273536420722 | |
| *Nc1cc(C(=O)O)c(*)cc1OC,0.6703200460356393 | |
| Nc1cc([S-])c([NH3+])cc1S,0.591555364366815 | |
| CCn1c(S)nnc1-c1ccco1,0.5352614285189903 | |
| CCNC(=O)N1CC1C#N,0.6703200460356393 | |
| CC(=O)Nc1ccc(N)cc1Cl,0.6703200460356392 | |
| CO/N=C/c1ccc(O)c(O)c1,0.6065306597126334 | |
| CCn1c(=S)[nH]nc(C)c1=O,0.6537697851298473 | |
| C=CCOc1ccc(Cl)nc1C#N,0.5352614285189902 | |
| O=C1CN(c2cccnc2)C(=O)N1,0.7225273536420722 | |
| O=C(O)[C@@H]1NC[C@H]2ON=C(O)[C@H]21,0.5915553643668151 | |
| Cc1ccc(C(=O)O)cc1,0.5915553643668151 | |
| CCn1nnc2c(Br)cccc21,0.5352614285189903 | |
| O=[N+]([O-])c1ccccc1CO,0.7225273536420722 | |
| COC(=O)c1ccnc(/C=N/O)c1,0.7408182206817179 | |
| Cn1cc2cc(C(=O)[O-])ccc2n1,0.591555364366815 | |
| O=C(NCc1cccnc1)C(F)(F)F,0.6703200460356392 | |
| COC(=O)c1cccc(F)n1,0.5488116360940265 | |
| Cn1c(S)nc2ccc(Cl)cc21,0.5488116360940264 | |
| CN(O)S(=O)(=O)c1ccc(Cl)cc1,0.7408182206817179 | |
| Cn1nnc2cc(C(=O)O)ccc21,0.7225273536420722 | |
| Oc1ccnc(SCCC(F)=C(F)F)n1,0.5915553643668151 | |
| O=[N+]([O-])/C(Cl)=C/c1ccccc1,0.5352614285189903 | |
| CCO/C=C1\SC(=O)NC1=S,0.7225273536420722 | |
| NC(=O)Oc1ccc2ccsc2c1,0.5352614285189902 | |
| C#CCOC1=NS(=O)(=O)OC(C)=C1,0.5352614285189903 | |
| NS(=O)(=O)C(F)(F)c1ccccc1Br,0.5915553643668151 | |
| O=[N+]([O-])c1ccc([Se]CCCl)cc1,0.7408182206817179 | |
| CSc1ccc(C(=N)N)s1,0.5915553643668151 | |
| *NC(CCC(*)=O)C(=O)OC,0.6703200460356393 | |
| NC(=O)c1ccccc1,0.5915553643668151 | |
| COC(=O)/C=c1/sc2n(c1=O)CCN=2,0.6537697851298473 | |
| CC(=O)c1nn(C)cc1Cl,0.6703200460356392 | |
| O=C(NO)c1ccccc1F,0.5488116360940264 | |
| O=C(O)c1csc2c1NCCNC2=O,0.6537697851298473 | |
| c1cc2c(s1)CCNC2,0.5352614285189903 | |
| N=C(N)Nc1ccc(Cl)cc1,0.6065306597126334 | |
| N[C@H](C(=O)O)c1ccccc1,0.7225273536420722 | |
| Cc1c(Br)cnc2nc(O)c(O)nc12,0.5352614285189903 | |
| N=C(N)NS(=O)(=O)c1cccs1,0.5488116360940264 | |
| ClCc1nc(Cl)c(I)c(C2CC2)n1,0.5352614285189902 | |
| O=C1CSc2cc(O)ccc2N1,0.7408182206817179 | |
| Nc1ccc(S(=O)(=O)C(=O)O)cc1,0.5352614285189902 | |
| CCc1ccc(=O)oc1Cl,0.5488116360940264 | |
| O=C(NO)c1ccccc1O,0.7225273536420722 | |
| N#Cc1cccc(B(O)O)c1,0.5488116360940264 | |
| NS(=O)(=O)c1cc2cc(O)ccc2[nH]1,0.6537697851298473 | |
| CC(C)n1ccnc1C(=O)O,0.6065306597126334 | |
| Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0.5488116360940264 | |
| CN1C[C@@H](O)c2sccc2S1(=O)=O,0.591555364366815 | |
| *c1ccc(*)c(OC)c1N,0.5915553643668151 | |
| *NC(C)C(=O)NCCC(*)=O,0.5915553643668151 | |
| CCOc1nc(SC)nc(C(Cl)(Cl)Cl)n1,0.5488116360940264 | |
| COc1ccccc1N,0.7225273536420722 | |
| O=C([O-])CCC(=O)Nc1ncccn1,0.591555364366815 | |
| O=C(CCl)Nc1ccc(Cl)cc1,0.6703200460356393 | |
| O[C@@H](Cc1ccncc1)C(Cl)(Cl)Cl,0.6703200460356393 | |
| CC(=O)c1ccc(S(N)(=O)=O)cc1,0.5352614285189903 | |
| C/C(=C\C(=O)O)C(=O)Nc1nccs1,0.6537697851298473 | |
| Cc1ccc([N+](=O)[O-])cc1,0.7408182206817179 | |
| Nc1c(O)cccc1C(=O)O,0.7225273536420722 | |
| N[C@H](Cc1onc(O)c1Cl)C(=O)O,0.5352614285189903 | |
| CC(=O)n1cnc2ccccc21,0.591555364366815 | |
| C/C(=N\O)c1ccco1,0.5915553643668151 | |
| O=C(O)c1ccc(Br)cc1CS,0.5488116360940264 | |
| Nc1ccc(-c2csc(=O)[nH]2)cc1O,0.5352614285189903 | |
| C#C[C@H](N)CCC(=O)O,0.7225273536420722 | |
| O=C(COc1ccc(Br)cc1)NO,0.6703200460356393 | |
| CSc1nsc(SC)c1C(=O)O,0.7408182206817179 | |
| [NH3+][C@H]1COc2ccc(Cl)c(F)c21,0.7225273536420722 | |
| *CC(*)C(=O)Nc1cccc(Cl)c1,0.5352614285189903 | |
| COc1ncc(N)cc1C(N)=O,0.7408182206817179 | |
| N=C(N)NS(=O)(=O)c1ccc(F)cc1,0.7225273536420722 | |
| O=C(NO)c1ccccc1,0.7408182206817179 | |
| NC(=O)c1c[nH]c2ccccc12,0.5915553643668151 | |
| CCOC(=O)Cc1cnc(N)s1,0.5352614285189903 | |
| OCCOc1ccc(I)cc1,0.5352614285189902 | |
| O=[N+]([O-])OCc1ccccc1,0.7225273536420722 | |
| Oc1cc(-c2ccc(Br)cc2)[nH]n1,0.5352614285189903 | |
| CC1=CC(=O)C(C)=CC1=O,0.5915553643668151 | |
| NS(=O)(=O)OCc1ccccc1,0.6703200460356393 | |