Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
File size: 8,191 Bytes
e7924af | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 | smiles,score
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.5
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.5
COc1cc(CNC(=O)c2occc2Br)ccn1,0.5
CCNc1ccc2c(OC)ccc(F)c2n1,0.5
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.5
CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O,0.5
COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.5
CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1,0.5
Oc1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1O,0.5
Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C,0.5
CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0.5
O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1,0.5
Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1,0.5
CCCn1/c(=N/C(=O)[C@@H](CCSC)NC(N)=O)[nH]c2ccccc21,0.5
O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1,0.5
Clc1ccc(OCCCCSc2ncccn2)cc1Cl,0.5
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.4928571428571429
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.4928571428571429
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.4928571428571429
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.4928571428571429
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1,0.4928571428571429
CSc1nncn1/N=C\c1cc(Cl)ccc1F,0.4928571428571429
CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1,0.4928571428571429
COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4928571428571429
Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4928571428571429
COCCNC(=O)/C(C#N)=C/c1cccc(O)c1,0.4928571428571429
C=CCNC(=O)Nc1ccc(F)c(NC(=O)OC)c1,0.4928571428571429
CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4928571428571429
Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.4928571428571429
CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F,0.4928571428571429
CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+],0.4928571428571429
O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl,0.4928571428571429
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1,0.4928571428571429
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.4857142857142857
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.4857142857142857
CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.4857142857142857
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C,0.4857142857142857
Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
Cc1ccc(NC(=S)NC(C)C)cc1C,0.4857142857142857
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.4857142857142857
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1,0.4857142857142857
CCNC(=O)c1cccc(NC(=O)NCCCSC)c1,0.4857142857142857
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.4857142857142857
CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1,0.4857142857142857
Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.4857142857142857
C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4857142857142857
CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1,0.4857142857142857
CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1,0.4857142857142857
CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-],0.4857142857142857
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.4785714285714286
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.4785714285714286
CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4785714285714286
CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1,0.4785714285714286
COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC,0.4785714285714286
Cc1cnc2nc(C[C@H](O)C(F)(F)F)[nH]c2c1,0.4785714285714286
CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.4785714285714286
CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1,0.4785714285714286
Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4785714285714286
CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1,0.4785714285714286
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4785714285714286
N#Cc1ccc(OCCn2cc(Cl)cn2)cc1,0.4785714285714286
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.4714285714285714
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.4714285714285714
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4714285714285714
C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.4714285714285714
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.4714285714285714
CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2,0.4714285714285714
C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.4714285714285714
CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.4714285714285714
COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1,0.4714285714285714
CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.4714285714285714
CSc1cc(-c2cccs2)oc(=O)c1C#N,0.4714285714285714
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4642857142857143
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.4642857142857143
CC[C@H](C)Sc1nncn1-c1ccccc1C,0.4642857142857143
C[C@H]1C[C@H]([NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)CC(C)(C)C1,0.4642857142857143
CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1,0.4642857142857143
CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.4642857142857143
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4571428571428572
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.4571428571428572
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.4571428571428572
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.4571428571428572
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4571428571428572
C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4571428571428572
CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.4571428571428572
O=C(CBr)c1cnc2ccc(Cl)cn12,0.4571428571428572
CC(C)c1nc(CSCc2ccnn2C)no1,0.4571428571428572
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.4571428571428572
O=C(CCCO)Nc1ccc(F)cc1F,0.45
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.45
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.45
CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.45
CCN(CC)C(=O)c1ccccc1OC(C)=O,0.45
COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1,0.45
C1=C(CC[NH2+]Cc2ccco2)CCCC1,0.45
COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.45
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4428571428571429
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.4428571428571429
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.4428571428571429
C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4428571428571429
CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O,0.4428571428571429
CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F,0.4428571428571429
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.4428571428571429
CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.43571428571428567
Clc1ccccc1Cn1ccnc1,0.43571428571428567
CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.43571428571428567
CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.43571428571428567
CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.43571428571428567
O=c1[nH]nc([O-])n1/N=C/c1ccco1,0.43571428571428567
C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+],0.43571428571428567
O=c1n(CCO)c2ccccc2n1CCO,0.42857142857142855
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.42857142857142855
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.42857142857142855
C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.42857142857142855
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.42857142857142855
O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-],0.42857142857142855
CCc1ccc(/C=C(\C#N)C(N)=O)s1,0.42857142857142855
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.42857142857142855
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.42142857142857143
O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.42142857142857143
CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O,0.42142857142857143
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.41428571428571426
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.41428571428571426
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.41428571428571426
CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.41428571428571426
C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N,0.40714285714285714
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.39999999999999997
COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.39999999999999997
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1,0.39999999999999997
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.39285714285714285
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1,0.38571428571428573
CCOc1ncnc(S(=O)(=O)CC)c1N,0.38571428571428573
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.38571428571428573
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.37857142857142856
C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C,0.37857142857142856
COCC[C@H](C)C(=O)N[C@@H](C)COC,0.35714285714285715
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl,0.35714285714285715
COC(=C(C#N)C#N)c1cccs1,0.35714285714285715
CCC(CC)[S@](=O)CCC(=O)[O-],0.33571428571428574
N#CCC[NH2+]C1(C(=O)[O-])CC1,0.3
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
Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1,0.0
CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1,0.0
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
|