Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
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10K - 100K
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File size: 11,161 Bytes
8651e17 | 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
O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1)N1CCCC1,0.8714285714285713
Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c1,0.85
Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3ccccc3F)cc2)n1,0.8428571428571429
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2,0.8357142857142856
Cc1ccc2[nH]nc(C(=O)NCc3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)oc3C)c2c1,0.8357142857142856
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1,0.8357142857142856
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1,0.8214285714285714
O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0.8142857142857143
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0.8142857142857143
Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0.8142857142857143
O=C(Nc1ccc(N2CCOCC2)nc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0.8142857142857143
O=C(c1ccnc(Cl)c1)N1CCOc2ccc(C[NH+]3CCc4ccccc4C3)cc2C1,0.8142857142857143
COc1cc([C@@H]2Nc3ccc(C(=O)N4CCCC4)cc3[C@@H]3C=CC[C@H]32)ccc1O,0.8071428571428572
Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C,0.8071428571428572
Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-],0.8071428571428572
O=S(=O)([N-]c1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1,0.8071428571428572
O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0.8071428571428572
Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c1C,0.7999999999999999
O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(F)cc1,0.7999999999999999
COc1ccc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2c1,0.7999999999999999
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0.7999999999999999
O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1,0.7999999999999999
CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1,0.7999999999999999
Cc1oc2cc3oc(=O)c(CCC(=O)N4CCc5ccccc5C4)c(C)c3cc2c1C,0.7928571428571428
Cc1ccc(COc2ccc([C@@H]3CC(=O)Nc4c3cnn4-c3ccc4nnc(C)n4n3)cc2)cc1,0.7928571428571428
CN(C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1,0.7928571428571428
O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1,0.7928571428571428
CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2,0.7928571428571428
O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12,0.7857142857142857
Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1,0.7857142857142857
Cc1nn(C)c2ncc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc12,0.7857142857142857
Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc(F)c(F)c2)n1,0.7857142857142857
Cc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,0.7857142857142857
O=C(NCc1cccnc1)c1ccc2c([O-])nc3c(-c4ccc(Cl)cc4)nnn3c2c1,0.7857142857142857
Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1,0.7857142857142857
CN(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0.7857142857142857
O=C(Nc1nc[nH]n1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.7857142857142857
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C2CC2)nc2ccccc12,0.7857142857142857
Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1,0.7857142857142857
Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c12,0.7857142857142857
O=C(Cc1cn(Cc2ccccc2)c2ccccc12)N1CCN(c2ccccc2F)CC1,0.7857142857142857
CC1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)CC1,0.7857142857142857
Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)o1,0.7857142857142857
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1,0.7785714285714286
Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C)c3)c(C)nc2C)c1,0.7785714285714286
C[C@@H](C(=O)NCc1ccccc1F)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1,0.7785714285714286
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0.7785714285714286
COc1ccc(C)cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0.7785714285714286
O=C(Cc1ccc(N2CCCC2=O)cc1)Nn1cnc2ccccc2c1=O,0.7785714285714286
O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1Cl,0.7785714285714286
O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2,0.7785714285714286
O=C(NC[C@@]1(O)CCc2ccccc2C1)c1ccc(Oc2ccccc2)cc1,0.7785714285714286
Cc1cc(C)cc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1,0.7785714285714286
O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)[C@H]3CCCO3)ccc21,0.7785714285714286
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1cc2cc(F)ccc2[nH]1,0.7785714285714286
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1,0.7785714285714286
COc1ccc(C(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1,0.7785714285714286
O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0.7785714285714286
Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccccc1,0.7785714285714286
Cc1c(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c(=O)n(-c2ccccc2)n1C,0.7785714285714286
Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1,0.7714285714285715
COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1,0.7714285714285715
Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)c1C,0.7714285714285715
c1ccc(C[C@@H]2C[NH2+]CCC23Cc2ccccc2C3)cc1,0.7714285714285715
Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1,0.7714285714285715
O=C(Nc1ccccc1)c1cccc(OC(=O)c2ncn(-c3ccccc3)n2)c1,0.7714285714285715
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCN1CCCS1(=O)=O,0.7714285714285715
Cn1c(CCc2cccc(NC(=O)Nc3ccccc3)c2)nc2ccccc21,0.7714285714285715
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cnc2ccccc2n1,0.7714285714285715
O=C(Cc1cccc(CNC(=O)c2nn(-c3ccccc3)c3c2COC3)c1)NC1CCCC1,0.7714285714285715
c1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1,0.7714285714285715
CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F,0.7714285714285715
O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O,0.7714285714285715
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1,0.7714285714285715
Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1,0.7714285714285715
CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2,0.7714285714285715
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1,0.7714285714285715
Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br,0.7714285714285715
O=C(CCc1cn[nH]c1)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1,0.7714285714285715
O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0.7714285714285715
c1ccc2c(-c3cn4c5ccccc5n(CC[NH+]5CCOCC5)c4n3)cccc2c1,0.7714285714285715
Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1,0.7642857142857142
C[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1,0.7642857142857142
COc1ccc(C(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1,0.7642857142857142
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1,0.7642857142857142
Cc1cccc(OCC(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c1,0.7642857142857142
c1ccc(-c2cc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)c3ccccc3[nH+]2)cc1,0.7642857142857142
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1,0.7642857142857142
O=C(Cc1cn2c(nc1=O)SCC2)NCc1ccc(C(=O)Nc2ccccc2)cc1,0.7642857142857142
O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1cccc(F)c1,0.7642857142857142
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O,0.7642857142857142
Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1,0.7642857142857142
O=C1C2=C3CCCC[C@H]3SC2=NCN1Cc1nc2ccccc2c(=O)[nH]1,0.7642857142857142
COc1ccc(CC(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2)cc1,0.7642857142857142
O=C(Nc1ccccc1)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1,0.7642857142857142
COc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1,0.7642857142857142
O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1,0.7642857142857142
Cc1ccc(-c2cc(-c3nnc(SCc4cc(C)on4)n3N)c3ccccc3n2)cc1,0.7642857142857142
CN(Cc1cccc(O)c1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1,0.7642857142857142
COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0.7642857142857142
C[C@@H](C(=O)Nc1cc2ccccc2oc1=O)n1nc(-c2ccccc2)ccc1=O,0.7642857142857142
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cn(Cc2c(F)cccc2F)nn1,0.7642857142857142
COc1ccc([C@@H](CNC(=O)c2cccc(N(C)C)c2)c2c[nH]c3ccccc23)cc1,0.7642857142857142
Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1,0.7642857142857142
Cc1cc(O)ccc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0.7642857142857142
NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1,0.7642857142857142
Cc1cccc(C(=O)Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1,0.7642857142857142
O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl,0.7642857142857142
C[NH+]1CCC(=NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,0.7642857142857142
Cc1ccc2c(c1)N(C(=O)c1cccc(CN3CC[NH+](C)CC3)c1)CC2,0.7642857142857142
Cc1c(N2C(=O)/C(=C\c3ccc4c(c3)C[C@@H](C)O4)SC2=S)c(=O)n(-c2ccccc2)n1C,0.7642857142857142
O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1,0.7642857142857142
Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1,0.7642857142857142
O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccn1)CC2,0.7642857142857142
O=C(Nc1ccc2c(c1)COC2)C(c1ccccc1)c1ccccc1,0.7642857142857142
C[NH+](Cc1cc2c(cc1O)OCO2)Cc1cn(-c2ccccc2)nc1-c1ccccc1,0.7642857142857142
O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1,0.7642857142857142
Cc1ccc(-c2cccc(CN3CCC[C@H](c4nnc5n4CCC5)C3)c2)cc1,0.7642857142857142
NC(=O)[C@H]1CCCN(C(=O)CNc2ccccc2C#Cc2ccccc2)C1,0.7642857142857142
Cc1cccc(N2N=C(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CCC2=O)c1,0.7642857142857142
Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S,0.7571428571428571
c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2,0.7571428571428571
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1,0.7571428571428571
O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1nccs1,0.7571428571428571
Cc1cccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)c1,0.7571428571428571
Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)C4CC4)C3)c2)cc1,0.7571428571428571
CC1(C)CC[C@@H](CNC(=O)c2ccc3nncn3c2)c2ccccc21,0.7571428571428571
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1,0.7571428571428571
CC[C@H](C(=O)Nc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1,0.7571428571428571
Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)Cn2ccc3ccccc32)CC1,0.7571428571428571
O=C1c2ccccc2C(=O)N1N=Cc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0.7571428571428571
O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2)nc2c(F)cccc12,0.7571428571428571
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N[C@H]1CCCc2ccccc21,0.7571428571428571
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1,0.7571428571428571
COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCCC1,0.7571428571428571
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cc2ccccc2oc1=O,0.7571428571428571
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,0.7571428571428571
Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1,0.7571428571428571
CN1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1,0.7571428571428571
O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@H]1c1ccccc1Cl,0.7571428571428571
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)[C@@H]1COc2ccccc2O1,0.7571428571428571
ClC1(Cl)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,0.7571428571428571
O=C(NC1Cc2ccccc2C1)c1cc([C@H]2C=CN=[NH+]2)cc(S(=O)(=O)NC2CCCCC2)c1,0.7571428571428571
CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)CCCC3=O,0.7571428571428571
C[C@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)N1CCC2=NC=N[C@@H]2C1)OC(C)(C)CC3,0.7571428571428571
O=C(Nc1cccc(-c2cn[nH]c2)c1)[C@@H]1C[C@H]1c1c(F)cccc1F,0.7571428571428571
O=C1C[C@@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccccc1F,0.7571428571428571
Cc1cc[nH]/c(=N\S(=O)(=O)c2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1,0.7571428571428571
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccnc2)n2nc(-c3ccccc3)nc2N1,0.7571428571428571
Cc1noc(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1,0.7571428571428571
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