Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
File size: 9,496 Bytes
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smiles,score
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1,0.7357142857142858
N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1,0.7214285714285714
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C,0.7214285714285714
CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1,0.7214285714285714
Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2,0.7214285714285714
Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2,0.7214285714285714
Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C,0.7142857142857143
Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1,0.7142857142857143
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1,0.7071428571428572
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1,0.7071428571428572
O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1,0.7071428571428572
C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1,0.7071428571428572
O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1,0.7000000000000001
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1,0.6928571428571428
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.6928571428571428
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1,0.6857142857142857
Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2,0.6857142857142857
Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N,0.6785714285714286
O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12,0.6785714285714286
COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1,0.6714285714285715
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1,0.6714285714285715
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC,0.6714285714285715
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1,0.6714285714285715
COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC,0.6714285714285715
CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1,0.6642857142857144
COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1,0.6642857142857144
O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1,0.6642857142857144
CC(=O)c1c(O)cccc1COc1ccccc1,0.6571428571428571
COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1,0.6571428571428571
C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1,0.6571428571428571
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1,0.6571428571428571
Cc1ccc(Cn2ncc3c(N)ncnc32)cc1,0.6571428571428571
C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1,0.65
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C,0.65
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1,0.65
CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1,0.65
Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C,0.6428571428571429
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1,0.6428571428571429
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1,0.6428571428571429
Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1,0.6428571428571429
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1,0.6428571428571429
CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1,0.6428571428571429
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1,0.6428571428571429
CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1,0.6428571428571429
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1,0.6428571428571429
Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1,0.6428571428571429
O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1,0.6428571428571429
c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1,0.6428571428571429
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1,0.6357142857142858
CC(=O)Nc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1,0.6357142857142858
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1,0.6285714285714287
Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C,0.6285714285714287
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O,0.6285714285714287
Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1,0.6285714285714287
CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1,0.6285714285714287
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC,0.6285714285714287
CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1,0.6285714285714287
O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1,0.6214285714285713
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1,0.6214285714285713
C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl,0.6214285714285713
CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C,0.6214285714285713
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1,0.6214285714285713
O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1,0.6214285714285713
CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1,0.6214285714285713
C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1,0.6142857142857142
NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1,0.6142857142857142
COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1,0.6142857142857142
Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O,0.6142857142857142
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0.6071428571428571
O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1,0.6071428571428571
CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1,0.6071428571428571
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1,0.6071428571428571
CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1,0.6071428571428571
CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O,0.6071428571428571
CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O,0.6
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1,0.6
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1,0.6
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1,0.6
COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O,0.6
O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1,0.6
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1,0.5928571428571429
O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1,0.5928571428571429
CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1,0.5928571428571429
CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1,0.5928571428571429
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1,0.5928571428571429
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1,0.5857142857142856
COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)c[nH+]1)C(F)(F)F,0.5857142857142856
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2,0.5857142857142856
Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F,0.5857142857142856
CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1,0.5857142857142856
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1,0.5785714285714285
Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1,0.5785714285714285
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1,0.5714285714285714
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O,0.5714285714285714
CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1,0.5714285714285714
Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1,0.5714285714285714
O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1,0.5714285714285714
CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1,0.5714285714285714
C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1,0.5714285714285714
Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1,0.5714285714285714
C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1,0.5642857142857143
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O,0.5642857142857143
COc1cccc(COc2ccc(OC)cc2CCl)c1,0.5642857142857143
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.5642857142857143
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2,0.5571428571428572
CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1,0.5571428571428572
N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12,0.5571428571428572
Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1,0.5571428571428572
CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1,0.5571428571428572
COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1,0.5571428571428572
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12,0.55
COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1,0.55
CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1,0.55
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl,0.55
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C,0.55
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.55
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1,0.55
Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1,0.55
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0.55
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.5428571428571428
CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1,0.5428571428571428
CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1,0.5428571428571428
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.5428571428571428
CCN1CCC(=NNC(=O)c2ccccc2)CC1,0.5428571428571428
COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O,0.5428571428571428
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O,0.5357142857142857
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,0.5357142857142857
O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1,0.5357142857142857
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1,0.5357142857142857
C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1,0.5357142857142857
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1,0.5357142857142857
COc1ccc(F)cc1C(=O)Nc1nccs1,0.5357142857142857
CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0.5357142857142857
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1,0.5357142857142857
O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1,0.5357142857142857
CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1,0.5357142857142857
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F,0.5285714285714286
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.5285714285714286
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.5285714285714286
Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1,0.5285714285714286
COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1,0.5285714285714286
C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1,0.5285714285714286
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.5214285714285715
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.5214285714285715
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.5214285714285715
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.5142857142857143
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.5142857142857143
CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1,0.5142857142857143
O=C(CCCO)Nc1ccc(F)cc1F,0.5071428571428571
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.5071428571428571
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