Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
File size: 8,319 Bytes
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CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1,0.5
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.5
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.5
Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1,0.5
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.5
Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.5
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.5
Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.5
COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C,0.5
COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1,0.5
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,0.5
COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.5
CC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)cn2c1=O,0.5
CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1,0.4928571428571429
CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.4928571428571429
C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)CCC[C@@H]1C,0.4928571428571429
C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C,0.4928571428571429
C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1,0.4928571428571429
CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1,0.4928571428571429
O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.4928571428571429
CCCCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S,0.4928571428571429
CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C,0.4928571428571429
COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC,0.4928571428571429
CC(=O)Cc1nsc(N[C@@H](C)c2ccccc2)n1,0.4928571428571429
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4928571428571429
COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CC(C)(C)C1(C)C,0.4928571428571429
CCC(=O)N1CCC([NH+](C)Cc2ccc(SC)c(OC)c2)CC1,0.4928571428571429
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4857142857142857
COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1,0.4857142857142857
C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1,0.4857142857142857
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C,0.4857142857142857
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.4857142857142857
CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.4857142857142857
CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O,0.4857142857142857
CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1,0.4857142857142857
O=C(CSCC(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1,0.4857142857142857
O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl,0.4857142857142857
O=c1[nH]nc([O-])n1/N=C/c1ccco1,0.4857142857142857
CCc1ccc(/C=C(\C#N)C(N)=O)s1,0.4857142857142857
CCC(=O)NN/C(C)=C/C(=O)NCC(C)(C)C,0.4857142857142857
CCCn1nnnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O,0.4857142857142857
Clc1ccccc1Cn1ccnc1,0.4785714285714286
COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0.4785714285714286
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1,0.4785714285714286
O=C([C@H]1CCCN1S(=O)(=O)N1CCCCC1)N1CCSCC1,0.4785714285714286
COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4785714285714286
CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.4785714285714286
COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1,0.4785714285714286
CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.4785714285714286
C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4785714285714286
CSc1cc(-c2cccs2)oc(=O)c1C#N,0.4785714285714286
CC(C)=CC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1,0.4785714285714286
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.4785714285714286
C[C@H](NC(=O)NCCC[S@](C)=O)c1ccc(Cl)s1,0.4785714285714286
CCNc1ncc(COCC2CCCCC2)s1,0.4785714285714286
CC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@H](OC(C)=O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C,0.4785714285714286
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4714285714285714
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.4714285714285714
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.4714285714285714
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1,0.4714285714285714
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.4714285714285714
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4714285714285714
CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.4714285714285714
C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4714285714285714
CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4714285714285714
CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O,0.4714285714285714
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1,0.4714285714285714
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1,0.4714285714285714
COCc1nc(C(=O)OCC2=CC[C@H]3C[C@@H]2C3(C)C)cs1,0.4714285714285714
CC(C)C[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C,0.4714285714285714
CC[C@H](C)Cn1c(CCCl)nc2c(C)nn(C)c21,0.4714285714285714
CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2,0.4642857142857143
CCN(C(=O)[C@@H]1Cc2ccccc2S1)[C@H]1CCC[C@@H]1C[NH3+],0.4642857142857143
O=C(CBr)c1cnc2ccc(Cl)cn12,0.4642857142857143
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.4642857142857143
Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4642857142857143
CC1(C)CCC(O)(C[NH2+][C@@H]2CCOC3(CCC3)C2)CC1,0.4642857142857143
COC(=O)[C@@H](c1ccccc1Cl)N1CCCSCC1,0.4642857142857143
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4571428571428572
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.4571428571428572
CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O,0.4571428571428572
CC[NH+]1CCC[C@@]2(CC1)C[NH+]=C(N)N2c1ccc(C)cc1,0.4571428571428572
C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO,0.4571428571428572
CS(=O)(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](CO)C2)C1,0.4571428571428572
CO/N=C\C(C#N)=C/c1cccnc1,0.4571428571428572
CCc1ccsc1-c1cnc(C[NH3+])o1,0.4571428571428572
C[C@@H]1CC[NH+](CCCN2C(=O)CNC2=O)C[C@@H]1O,0.4571428571428572
CCc1cc(Cn2cc(N)nn2)n(C)n1,0.4571428571428572
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.45
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.45
CC[C@H](C)Sc1nncn1-c1ccccc1C,0.45
COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.45
CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F,0.45
CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.45
CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.45
CC(C)c1nc(CSCc2ccnn2C)no1,0.45
CCN(Cc1ccc(Br)s1)C(=O)C[NH+](C)CC(=O)[O-],0.45
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.4428571428571429
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.4428571428571429
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.4428571428571429
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.4428571428571429
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4428571428571429
CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.4428571428571429
CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4428571428571429
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.4428571428571429
O=C([O-])CC1=C(C(=O)[O-])CCCC1,0.4428571428571429
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1,0.43571428571428567
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)s2)NC(=O)N1C,0.43571428571428567
CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.43571428571428567
CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.42857142857142855
CCC[C@H](C)NC(=O)C[NH2+]Cc1cscc1C,0.42857142857142855
CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O,0.42142857142857143
Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.42142857142857143
CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.42142857142857143
CC(C)CNC(=O)[C@](C)(N)C(F)(F)F,0.42142857142857143
O=c1n(CCO)c2ccccc2n1CCO,0.41428571428571426
CCOc1ncnc(S(=O)(=O)CC)c1N,0.41428571428571426
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.41428571428571426
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.41428571428571426
O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-],0.41428571428571426
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.40714285714285714
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.39999999999999997
CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.39999999999999997
COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.39999999999999997
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.39285714285714285
COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1,0.38571428571428573
COC[C@H](O)C[NH+]1CCC(C)(C)C1,0.38571428571428573
COCC[C@H](C)C(=O)N[C@@H](C)COC,0.37857142857142856
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.37857142857142856
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.37142857142857144
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl,0.36428571428571427
C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N,0.36428571428571427
NC(=O)C1(N2CCCC2)CC[NH2+]CC1,0.36428571428571427
C#CC(C)(C)NC[C@H]1CN(C)CCO1,0.35714285714285715
C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C,0.35000000000000003
N#CCC[NH2+]C1(C(=O)[O-])CC1,0.34285714285714286
CCC(CC)[S@](=O)CCC(=O)[O-],0.3
COC(=C(C#N)C#N)c1cccs1,0.3
CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O,0.0
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1,0.0
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1,0.0
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1,0.0
c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2,0.0
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.0
Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1,0.0
C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21,0.0
CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC,0.0
CC[C@@H](NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1,0.0
CC[C@H](C)[C@H](C)[NH2+]Cc1ncccc1F,0.0
C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1,0.0
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