smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1noc(-c2ccccc2Cl)c1C(=O)N(C)Cc1ccccc1 | {
"ESOL (logS)": -7.597662600000002,
"LogP": 4.575620000000003,
"Molecular Weight": 340.81000000000006,
"QED": 0.6982291950650407
} | C19H17ClN2O2 | ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1cc(C(=O)NCc2ccccc2)c2cnn(C)c2n1 | {
"ESOL (logS)": -4.8582858,
"LogP": 2.20672,
"Molecular Weight": 280.3310000000001,
"QED": 0.7998559539393348
} | C16H16N4O | ['[16*]c1cc(C)nc2c1cnn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1cnn2C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1cc(Cn2c(C)csc2=O)c(C)s1 | {
"ESOL (logS)": -4.947433999999999,
"LogP": 2.4230400000000003,
"Molecular Weight": 283.37399999999997,
"QED": 0.8128253573543689
} | C12H13NO3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', '[8*]C[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
CCS(=O)(=O)c1ccc(C)cc1-c1cc(C(=O)OC)no1 | {
"ESOL (logS)": -5.7269652,
"LogP": 2.23022,
"Molecular Weight": 309.343,
"QED": 0.8049297741126751
} | C14H15NO5S | ['[16*]c1cc(C)ccc1S(=O)(=O)CC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cc(C)ccc1S(=O)(=O)CC', ['14', '16']]] |
COc1ccnc(NC(=O)c2ccnn2C(C)C)c1 | {
"ESOL (logS)": -5.3533784,
"LogP": 2.1199,
"Molecular Weight": 260.297,
"QED": 0.9137894728171675
} | C13H16N4O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12 | {
"ESOL (logS)": -8.925814300000004,
"LogP": 3.4399700000000033,
"Molecular Weight": 495.58600000000035,
"QED": 0.48262242818304385
} | C23H21N5O4S2 | ['[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', '[7*]=Cc1ccc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[7*]=Cc1ccc([14*])o1', ['11', '14']]] |
O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1O | {
"ESOL (logS)": -3.6251624000000002,
"LogP": 1.4473999999999998,
"Molecular Weight": 299.242,
"QED": 0.2528535285548269
} | C14H9N3O5 | ['[14*]c1c(=O)n(O)c2ccccc2[n+]1[O-]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[14*]c1c(=O)n(O)c2ccccc2[n+]1[O-]', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
O=C(O)CCCCCCc1ccc(CCCCc2ccccc2)s1 | {
"ESOL (logS)": -14.369417000000002,
"LogP": 5.891100000000005,
"Molecular Weight": 344.52,
"QED": 0.4873321946589906
} | C21H28O2S | ['[8*]CCCCCCC(=O)O', '[14*]c1ccc([14*])s1', '[8*]CCCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCCCCCC(=O)O', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]CCCC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(-c2c3c(nc4nc(N5CCCC5)sc24)CCC3)cc1 | {
"ESOL (logS)": -5.850719800000002,
"LogP": 4.447200000000003,
"Molecular Weight": 321.44900000000007,
"QED": 0.6981922740354911
} | C19H19N3S | ['[16*]c1ccccc1', '[14*]c1nc2nc3c(c([16*])c2s1)CCC3', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc2nc3c(c([16*])c2s1)CCC3', ['5', '14']], ['[16*]c1ccccc1', '[14*]c1nc2nc3c(c([16*])c2s1)CCC3', ['16', '16']]] |
NC(=O)c1cccc2c1CCCN2C(=O)C1CC1c1ccccc1 | {
"ESOL (logS)": -5.655522400000001,
"LogP": 2.868400000000001,
"Molecular Weight": 320.39199999999994,
"QED": 0.9449235962489895
} | C20H20N2O2 | ['[6*]C(N)=O', '[5*]N1CCCc2c([16*])cccc21', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2c([16*])cccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[6*]C(N)=O', '[5*]N1CCCc2c([16*])cccc21', ['6', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12 | {
"ESOL (logS)": -7.322902800000002,
"LogP": 3.0924000000000014,
"Molecular Weight": 370.4340000000002,
"QED": 0.6417938487614099
} | C18H18N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=C(NC1CCCC1)N1CC2CC(C(=O)N3CCCC3)C(C1)O2 | {
"ESOL (logS)": -3.8994992000000006,
"LogP": 1.3502999999999998,
"Molecular Weight": 321.4210000000001,
"QED": 0.8349898298377004
} | C17H27N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CC2CC([15*])C(C1)O2', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']]] |
C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(-c2cscn2)cc1 | {
"ESOL (logS)": -6.7669908,
"LogP": 2.3152,
"Molecular Weight": 338.454,
"QED": 0.8389171182696499
} | C15H18N2O3S2 | ['[4*][C@@H](C)CS(C)(=O)=O', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@@H](C)CS(C)(=O)=O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCC1CN(C(=O)CCC(=O)c2cc(C)ccc2C)CCO1 | {
"ESOL (logS)": -8.125179000000003,
"LogP": 3.293840000000002,
"Molecular Weight": 317.42900000000014,
"QED": 0.7564002494444241
} | C19H27NO3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC3(CO)CCC3)CC2)c2ncnn12 | {
"ESOL (logS)": -14.279125400000002,
"LogP": 5.1075000000000035,
"Molecular Weight": 624.742,
"QED": 0.20672011532034779
} | C35H40N6O5 | ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8'... |
Cn1cc(CCCOc2nc(Cc3ccc(F)cc3)no2)cn1 | {
"ESOL (logS)": -8.1883812,
"LogP": 2.544600000000001,
"Molecular Weight": 316.336,
"QED": 0.6267311172883185
} | C16H17FN4O2 | ['[16*]c1cnn(C)c1', '[4*]CCC[8*]', '[3*]O[3*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc([14*])n1', ['3', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ncc(CNC(=O)c2ccc(N3CCCCC3=O)cc2)s1 | {
"ESOL (logS)": -6.338439600000001,
"LogP": 2.8984200000000016,
"Molecular Weight": 329.42499999999995,
"QED": 0.9379715464651377
} | C17H19N3O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1cc[nH]n1 | {
"ESOL (logS)": -3.7792321999999996,
"LogP": 1.7373399999999999,
"Molecular Weight": 273.3399999999999,
"QED": 0.9059081514660554
} | C14H19N5O | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
CCOc1cc(F)ccc1NC(=O)Cc1cccc(OCC#N)c1 | {
"ESOL (logS)": -8.809754000000002,
"LogP": 3.3079800000000015,
"Molecular Weight": 328.3430000000001,
"QED": 0.8462641242829038
} | C18H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1... |
CCOc1ccc(F)c(C(=O)NCCc2cccc(O)c2)c1F | {
"ESOL (logS)": -7.8584106,
"LogP": 3.0416000000000007,
"Molecular Weight": 321.32300000000004,
"QED": 0.8596107569164344
} | C17H17F2NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC1CC(Sc2nnc(C3CC3)n2N)C(=O)O1 | {
"ESOL (logS)": -3.5279549999999995,
"LogP": 0.6653999999999999,
"Molecular Weight": 254.31499999999997,
"QED": 0.6301215296333794
} | C10H14N4O2S | ['[15*]C1CC(C)OC1=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[15*]C1CC1'] | [['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[11*]S[11*]', '[15*]C1CC(C)OC1=O', ['11', '15']], ['[14*]c1nnc([14*])n1N', '[15*]C1CC1', ['14', '15']]] |
CN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | {
"ESOL (logS)": -6.793696600000002,
"LogP": 3.588300000000004,
"Molecular Weight": 343.398,
"QED": 0.6579881558925517
} | C20H22FNO3 | ['[16*]c1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2', '[3*]O[3*]', '[4*]CCCF'] | [['[3*]O[3*]', '[4*]CCCF', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2', ['3', '16']]] |
CN1CC(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)CC1=O | {
"ESOL (logS)": -6.0559656,
"LogP": 2.4172000000000002,
"Molecular Weight": 343.40800000000013,
"QED": 0.8947496438918179
} | C17H17N3O3S | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
Cn1nc(C2(c3ccccc3)CCN(CCc3ccccc3)CC2)cc1-c1ccc(F)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.467303000000005,
"LogP": 6.484100000000006,
"Molecular Weight": 553.6000000000004,
"QED": 0.2777239909577983
} | C31H31F4N3O2 | ['[14*]c1cc([14*])n(C)n1', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', 'O=C(O)C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])n(C)n1', '[5*]N1CCC([15*])([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(NCCNc1cnc2ccccc2n1)c1ccccc1 | {
"ESOL (logS)": -6.513691400000001,
"LogP": 2.4717000000000002,
"Molecular Weight": 292.34200000000004,
"QED": 0.7089524511645822
} | C17H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCC1CN(C(=O)Cn2cc(C)cn2)CC1N1CCOCC1 | {
"ESOL (logS)": -4.8489956,
"LogP": 0.7607200000000003,
"Molecular Weight": 306.41000000000014,
"QED": 0.8240168656078048
} | C16H26N4O2 | ['[8*]CC', '[5*]N1CC([15*])C([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC([15*])C([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]CC', '[5*]N1CC([15*])C([15*])C1', ['8', '15']]] |
O=C(CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccccc1 | {
"ESOL (logS)": -9.262312400000003,
"LogP": 3.1885000000000012,
"Molecular Weight": 413.47700000000015,
"QED": 0.5841700581504871
} | C25H23N3O3 | ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1cccc... |
C#CCn1c(NN(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C#N)c1)CC2 | {
"ESOL (logS)": -8.312357000000004,
"LogP": 3.4287800000000024,
"Molecular Weight": 506.48800000000034,
"QED": 0.4211142279485675
} | C26H21F3N6O2 | ['[8*]CC#C', '[5*]N1CCc2nc(NN(C)c3ccc([16*])cc3)n([9*])c(=O)c2C1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc(NN(C)c3ccc([16*])cc3)n([9*])c(=O)c2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[8*]CC#C', '[5*]N1CCc2nc(NN(C)c3ccc([16*])cc3)n([9*])c(=O)c2C1', ['8', '9']], ['[8*]C(F)(F)F', '[5*]N1CCc2nc(NN(C)c3ccc([16*])cc3)n([9*])c(=O)c2C1', ['8', '16']]] |
O=[N+]([O-])[C@H]1[C@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccccc1 | {
"ESOL (logS)": -9.369308400000003,
"LogP": 5.220200000000004,
"Molecular Weight": 452.35200000000015,
"QED": 0.3935477082971595
} | C23H22BrN3O2 | ['[5*]N1CC[C@@H]([15*])[C@H]([N+](=O)[O-])[C@H]1[13*]', '[16*]c1ccccc1Br', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@H]([N+](=O)[O-])[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CC[C@@H]([15*])[C@H]([N+](=O)[O-])[C@H]1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1CC[C@@H]([15*])[C@H]([N+](=O)[O-])[C@H]1[13*]', '[16*]c1ccccc1Br', ['15', '16']]] |
Cc1cc(C)c(C2CC(c3ccccc3)=NN2c2nc3nc4ccccc4nc3s2)c(C)c1 | {
"ESOL (logS)": -8.559304400000004,
"LogP": 6.520460000000004,
"Molecular Weight": 449.5830000000002,
"QED": 0.31457356080063076
} | C27H23N5S | ['[16*]c1c(C)cc(C)cc1C', '[13*]C1CC(c2ccccc2)=NN1c1nc2nc3ccccc3nc2s1'] | [['[13*]C1CC(c2ccccc2)=NN1c1nc2nc3ccccc3nc2s1', '[16*]c1c(C)cc(C)cc1C', ['13', '16']]] |
N#Cc1ccc(NCCNS(=O)(=O)c2ccccc2)nc1 | {
"ESOL (logS)": -6.539144199999999,
"LogP": 1.34368,
"Molecular Weight": 302.35900000000004,
"QED": 0.7852643228717066
} | C14H14N4O2S | ['[14*]c1ccc(C#N)cn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']]] |
CC(COc1ccccc1)NC(=O)C1CCCN(S(C)(=O)=O)C1 | {
"ESOL (logS)": -6.84303,
"LogP": 1.2417,
"Molecular Weight": 340.44500000000005,
"QED": 0.8453397866515764
} | C16H24N2O4S | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(Cc1ccc(F)cc1F)N1CCc2ccccc21 | {
"ESOL (logS)": -4.899206400000001,
"LogP": 3.0966000000000014,
"Molecular Weight": 273.282,
"QED": 0.8230388186358221
} | C16H13F2NO | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -16.251274400000007,
"LogP": 6.244800000000009,
"Molecular Weight": 880.492,
"QED": 0.14780853345684322
} | C45H67ClFN3O11 | ['[8*]CC', '[3*]O/N=C1/[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[3*]O/N=C1/[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', ['3', '4']], ['[3*]O/N=C1/[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)... |
CCOC(=O)c1cc2cc(C(=O)Nc3cnn(C)c3)ccc2[nH]1 | {
"ESOL (logS)": -5.7425918,
"LogP": 2.3304,
"Molecular Weight": 312.329,
"QED": 0.7236060350174411
} | C16H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '16']]] |
CNc1snc(C)c1C(=O)NCCNC(=O)OC(C)(C)C | {
"ESOL (logS)": -5.996411800000001,
"LogP": 1.7477199999999997,
"Molecular Weight": 314.4110000000001,
"QED": 0.7201074170284679
} | C13H22N4O3S | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])... |
Cc1nc(CCNC(=O)N(C)CC2COc3ccccc3O2)cs1 | {
"ESOL (logS)": -6.857642600000001,
"LogP": 2.4754200000000006,
"Molecular Weight": 347.44,
"QED": 0.9024540039690921
} | C17H21N3O3S | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CN(C(=O)Cn1c2c(sc1=O)CCCCC2)C1CC1 | {
"ESOL (logS)": -4.6681216,
"LogP": 1.7994999999999999,
"Molecular Weight": 280.39300000000003,
"QED": 0.7923631041762804
} | C14H20N2O2S | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c2c(sc1=O)CCCCC2', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c2c(sc1=O)CCCCC2', ['8', '9']]] |
CC(=O)N(C)c1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 | {
"ESOL (logS)": -6.083550400000001,
"LogP": 3.4816400000000023,
"Molecular Weight": 348.40600000000006,
"QED": 0.7861474132067143
} | C20H20N4O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1', ['6', '16']]] |
Cc1cc(O)cc2c1O[C@@]1(C)CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@H]1C2 | {
"ESOL (logS)": -5.8632764000000055,
"LogP": 6.023920000000007,
"Molecular Weight": 412.6140000000002,
"QED": 0.5473425451399776
} | C27H40O3 | ['Cc1cc(O)cc2c1O[C@@]1(C)CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C2'] | [] |
CCn1ccc(C(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)n1 | {
"ESOL (logS)": -6.1501904000000005,
"LogP": 1.9826999999999997,
"Molecular Weight": 315.33700000000005,
"QED": 0.7718023948527509
} | C14H17N7O2 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[9*]n1ccc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[14*]c1nnc([14*])o1', '[9*]n1ccc([14*])n1', ['14', '14']]] |
COc1ccc(C(=O)Nc2cccc3cccnc23)cc1F | {
"ESOL (logS)": -5.922990200000001,
"LogP": 3.634800000000002,
"Molecular Weight": 296.30100000000004,
"QED": 0.8025733812257967
} | C17H13FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
COc1ccc(CCc2nc(CC(=O)NC3CCCC3)no2)cc1F | {
"ESOL (logS)": -8.418212,
"LogP": 2.6038000000000006,
"Molecular Weight": 347.3900000000001,
"QED": 0.8329660205092034
} | C18H22FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[8*]CC[8*]', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
C=CCN1C(=O)COC2CN(C(=O)c3ccncc3F)CC21 | {
"ESOL (logS)": -3.9777708,
"LogP": 0.4584999999999997,
"Molecular Weight": 305.309,
"QED": 0.7611786997231997
} | C15H16FN3O3 | ['[8*]CC=C', '[5*]N1CC2OCC(=O)N([10*])C2C1', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[8*]CC=C', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['8', '10']]] |
CC(=O)Nc1cccc(OCCNC(=O)c2c(C)cc(C)cc2C)c1 | {
"ESOL (logS)": -8.1894304,
"LogP": 3.3790600000000017,
"Molecular Weight": 340.42300000000006,
"QED": 0.7923233340948878
} | C20H24N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', ... |
COc1cc(CCCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC | {
"ESOL (logS)": -8.0397088,
"LogP": 2.3233999999999995,
"Molecular Weight": 357.41400000000016,
"QED": 0.5930218725096722
} | C18H23N5O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]CCC[8*]', '[16*]c1c[nH]c2nc(N)nc(N)c12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]CCC[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1c[nH]c2nc(N)nc(N)c12', ['8', '16']]] |
O=C(NC(=O)c1ccccc1O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -4.758925200000001,
"LogP": 3.1156000000000015,
"Molecular Weight": 291.30600000000004,
"QED": 0.7128773758308014
} | C18H13NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
Cc1ccc(OCC#CCNC(=O)NCc2cccs2)cn1 | {
"ESOL (logS)": -6.569333200000001,
"LogP": 2.33312,
"Molecular Weight": 315.398,
"QED": 0.8325230406863549
} | C16H17N3O2S | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[4*]CC#CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)NC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O | {
"ESOL (logS)": -6.1825198000000015,
"LogP": 2.743400000000001,
"Molecular Weight": 341.3190000000001,
"QED": 0.44495219470540576
} | C18H15NO6 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']]] |
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccn2)cc1 | {
"ESOL (logS)": -9.906357700000001,
"LogP": 3.182870000000001,
"Molecular Weight": 430.50800000000015,
"QED": 0.28814190420628366
} | C25H26N4O3 | ['[3*]OC', '[1*]C(=O)[C@H](C[8*])[C@H]([4*])C', '[16*]c1cccc(C(=N)N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ccccn1'] | [['[1*]C(=O)[C@H](C[8*])[C@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)[C@H](C[8*])[C@H]([4*])C', '[16*]c1cccc(C(=N)N)c1', ['8', '16']], ['[14*]c1ccccn1',... |
Cn1cc(CCC(=O)Nc2ccn(Cc3ccccc3)n2)cn1 | {
"ESOL (logS)": -7.2109186,
"LogP": 2.2362,
"Molecular Weight": 309.37300000000005,
"QED": 0.759222284971993
} | C17H19N5O | ['[16*]c1cnn(C)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(CC(=O)Nc2cc(C)n[nH]2)cc1 | {
"ESOL (logS)": -6.2654684000000005,
"LogP": 2.29802,
"Molecular Weight": 259.309,
"QED": 0.86539338691241
} | C14H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc(C)n[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)n[nH]1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O | {
"ESOL (logS)": -51.59894940000002,
"LogP": -3.635959999999953,
"Molecular Weight": 1839.2909999999986,
"QED": 0.017257468197299463
} | C84H143N25O19S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC... |
O=C1Cc2ccccc2CN1O | {
"ESOL (logS)": -1.2588061999999995,
"LogP": 0.9604999999999999,
"Molecular Weight": 163.17599999999996,
"QED": 0.5785479042584197
} | C9H9NO2 | ['O=C1Cc2ccccc2CN1O'] | [] |
Cc1ccc(Br)cc1NS(=O)(=O)c1c(C)n[nH]c1C | {
"ESOL (logS)": -5.6901546000000005,
"LogP": 2.8982600000000005,
"Molecular Weight": 344.23400000000015,
"QED": 0.8990554660052404
} | C12H14BrN3O2S | ['[16*]c1cc(Br)ccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1C', ['5', '16']]] |
Cc1nc(CCCCCO)n2nc(Cl)ccc12 | {
"ESOL (logS)": -6.2927632000000004,
"LogP": 2.3962200000000005,
"Molecular Weight": 253.73300000000003,
"QED": 0.8328251986992578
} | C12H16ClN3O | ['[14*]c1nc(C)c2ccc(Cl)nn12', '[8*]CCCCCO'] | [['[8*]CCCCCO', '[14*]c1nc(C)c2ccc(Cl)nn12', ['8', '14']]] |
Cc1cccc(NC(=O)CN2CCOC(C)C2)c1C | {
"ESOL (logS)": -4.6590518,
"LogP": 1.96264,
"Molecular Weight": 262.35299999999995,
"QED": 0.9051406996041661
} | C15H22N2O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
O=C(Nc1nc(-c2ccc(Cl)cc2F)cs1)c1ccc(Nc2ccncn2)cc1 | {
"ESOL (logS)": -9.047186200000002,
"LogP": 5.388500000000002,
"Molecular Weight": 425.8760000000001,
"QED": 0.44788196765656574
} | C20H13ClFN5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1F', ['14', '16']]] |
CCN(CCc1ccccc1)C(=O)NCc1ccc(OC)nc1 | {
"ESOL (logS)": -8.5036582,
"LogP": 2.8644000000000016,
"Molecular Weight": 313.401,
"QED": 0.8549413828201492
} | C18H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ... |
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 | {
"ESOL (logS)": -7.511372799999999,
"LogP": 2.0561,
"Molecular Weight": 386.779,
"QED": 0.6519926335639563
} | C13H14ClF3N2O4S | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)[C@@](C)(O)C(F)(F)F'] | [['[1*]C(=O)[C@@](C)(O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CCCC(O)(CCC)C(=O)NNc1ccc(C)cc1 | {
"ESOL (logS)": -8.007822400000002,
"LogP": 2.769420000000001,
"Molecular Weight": 264.369,
"QED": 0.6635955299852639
} | C15H24N2O2 | ['CCCC(O)(CCC)C(=O)NNc1ccc(C)cc1'] | [] |
[Br-].[Br-].c1cc[n+](Cc2cccc(C[n+]3ccccc3)c2)cc1 | {
"ESOL (logS)": -3.1281228000000048,
"LogP": -3.633799999999993,
"Molecular Weight": 422.1640000000001,
"QED": 0.3839823244530611
} | C18H18Br2N2 | ['[Br-]', '[Br-]', '[8*]C[n+]1ccccc1', '[16*]c1cccc([16*])c1', '[8*]C[n+]1ccccc1'] | [['[8*]C[n+]1ccccc1', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[n+]1ccccc1', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)N(CCCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | {
"ESOL (logS)": -11.343503000000002,
"LogP": 2.0563000000000007,
"Molecular Weight": 538.0700000000002,
"QED": 0.3975694771651147
} | C24H32ClN5O5S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(N)=O', '[1*]C(=O)[C@@H]([8*])C', '[10*]N1CC[C@H]([15*])C1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2cc(Cl)ccc2c1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2cc(Cl)ccc2c1', ['5', '12']], ['[5*]N[5*]', '[10*... |
CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1F | {
"ESOL (logS)": -6.710586000000001,
"LogP": 3.329500000000002,
"Molecular Weight": 324.355,
"QED": 0.8001625115331218
} | C19H17FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
O=C1CC(c2nc3ccccc3[nH]2)CN1CCc1ccccc1 | {
"ESOL (logS)": -6.461907200000001,
"LogP": 3.121500000000002,
"Molecular Weight": 305.381,
"QED": 0.8048604861613986
} | C19H19N3O | ['[10*]N1CC([15*])CC1=O', '[14*]c1nc2ccccc2[nH]1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2ccccc2[nH]1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(Cl)cc3)oc1C)C(=O)C1CCCN21 | {
"ESOL (logS)": -8.107382600000005,
"LogP": 4.605620000000004,
"Molecular Weight": 451.91000000000025,
"QED": 0.5392057411571367
} | C24H22ClN3O4 | ['[3*]OC', '[1*]C([6*])=O', '[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(Nc1nnc(CC2=CCCCC2)s1)Nc1ccccc1F | {
"ESOL (logS)": -7.214287800000001,
"LogP": 4.364100000000002,
"Molecular Weight": 332.404,
"QED": 0.8173449190103041
} | C16H17FN4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC1=CCCCC1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[8*]CC1=CCCCC1', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCC(NS(=O)(=O)c1cccnc1)c1cc(F)ccc1F | {
"ESOL (logS)": -6.969836200000001,
"LogP": 2.7894000000000014,
"Molecular Weight": 312.341,
"QED": 0.9233258629284808
} | C14H14F2N2O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', '[16*]c1cc(F)ccc1F'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[4*]C([8*])CC', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CC1CCCC(CNC(=O)NCC(C)(C)N2CCOCC2)C1 | {
"ESOL (logS)": -6.541415000000001,
"LogP": 2.2226999999999997,
"Molecular Weight": 311.4700000000001,
"QED": 0.8184271459621246
} | C17H33N3O2 | ['[15*]C1CCCC(C)C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCC(C)C1', ['8', '15']]] |
CC(C)CC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12 | {
"ESOL (logS)": -6.350726400000001,
"LogP": 3.315100000000001,
"Molecular Weight": 310.357,
"QED": 0.6891746687468955
} | C17H18N4O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ncc([16*])cc12', ['5', '14']], ['[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1ccc(O)cc1', ['16', '16']]] |
Cc1noc(C2CCCN2C(=O)c2c(C)nc3ccccn23)n1 | {
"ESOL (logS)": -4.3105462,
"LogP": 2.31144,
"Molecular Weight": 311.34499999999997,
"QED": 0.7256051346269854
} | C16H17N5O2 | ['[14*]c1nc(C)no1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc(C)no1', ['13', '14']]] |
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1[C@H](C)[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -15.664733200000002,
"LogP": 4.804200000000003,
"Molecular Weight": 597.7560000000002,
"QED": 0.2450500332530388
} | C36H43N3O5 | ['[8*][C@@H](C)CC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', '[4*][C@H](CC[8*])[C@H]([8*])C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CC[8*])[C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', ['5', '15']], ['[1*]C(... |
CN(CC(=O)N1CCc2cc(F)ccc2C1)c1ccccc1 | {
"ESOL (logS)": -5.5713222,
"LogP": 2.846800000000001,
"Molecular Weight": 298.361,
"QED": 0.8697151744524741
} | C18H19FN2O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
CCOC(=O)c1sc(N/N=C/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)nc1C | {
"ESOL (logS)": -10.379204000000003,
"LogP": 5.130720000000004,
"Molecular Weight": 449.4920000000002,
"QED": 0.17448237820636497
} | C22H19N5O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1/C=N/Nc1nc(C)c([14*])s1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1/C=N/Nc1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1[nH]c2ccccc2c1/C=N/Nc1nc(C)c([14*])s1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
O=C(NCCCN1CCOCC1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 | {
"ESOL (logS)": -9.410394000000002,
"LogP": 3.5241000000000025,
"Molecular Weight": 413.90500000000014,
"QED": 0.6000468730353499
} | C22H24ClN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[14*]c1nc2ccc([16*])cc2o1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1ccc(-n2cnnn2)cc1NC(=O)c1cnccn1 | {
"ESOL (logS)": -3.9141323999999997,
"LogP": 1.0130199999999996,
"Molecular Weight": 281.27900000000005,
"QED": 0.7689982684551672
} | C13H11N7O | ['[16*]c1ccc(C)c([16*])c1', '[9*]n1cnnn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1 | {
"ESOL (logS)": -9.368395600000001,
"LogP": 2.822300000000001,
"Molecular Weight": 348.44300000000015,
"QED": 0.5339964160387285
} | C19H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ... |
O=C(CNc1ccccc1Cl)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.498999000000002,
"LogP": 3.4060000000000024,
"Molecular Weight": 303.7450000000001,
"QED": 0.8794321915825624
} | C16H14ClNO3 | ['[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CC1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC(C)O1 | {
"ESOL (logS)": -6.2175866000000015,
"LogP": 3.9006000000000025,
"Molecular Weight": 327.45300000000015,
"QED": 0.7930245411561339
} | C18H21N3OS | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[14*]c1[nH]c2ncccc2c1[16*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]c2ncccc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ncccc2c1[16*]', '[14*]c1cccs1', ['14', '14']]] |
O=C(COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc2c(c1)COC2=O | {
"ESOL (logS)": -10.706885200000002,
"LogP": 4.1788000000000025,
"Molecular Weight": 458.4260000000002,
"QED": 0.17647398688912103
} | C25H18N2O7 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
C=CCn1cc(CN2CC=C(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1 | {
"ESOL (logS)": -7.053927200000002,
"LogP": 2.7673200000000016,
"Molecular Weight": 349.43800000000016,
"QED": 0.7207517320045389
} | C20H23N5O | ['[8*]CC=C', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N1CC=C(n2c(=O)[nH]c3ccccc32)CC1'] | [['[4*]C[8*]', '[5*]N1CC=C(n2c(=O)[nH]c3ccccc32)CC1', ['4', '5']], ['[8*]CC=C', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']]] |
COC(=O)c1ccc([C@H]([NH3+])CC(=O)[O-])cc1 | {
"ESOL (logS)": -3.1586196,
"LogP": -1.1037999999999988,
"Molecular Weight": 223.22799999999995,
"QED": 0.6551220886209674
} | C11H13NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*][C@H]([NH3+])CC(=O)[O-]'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*][C@H]([NH3+])CC(=O)[O-]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1cc[n+](-c2ccc(-[n+]3ccc(C(N)=O)cc3)o2)cc1 | {
"ESOL (logS)": -4.4133446,
"LogP": 0.030799999999999772,
"Molecular Weight": 310.313,
"QED": 0.6637630098188219
} | C16H14N4O3+2 | ['[6*]C(N)=O', '[16*]c1cc[n+](-c2ccc(-[n+]3ccc([16*])cc3)o2)cc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1cc[n+](-c2ccc(-[n+]3ccc([16*])cc3)o2)cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cc[n+](-c2ccc(-[n+]3ccc([16*])cc3)o2)cc1', ['6', '16']]] |
CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O | {
"ESOL (logS)": -17.271779,
"LogP": 1.4355400000000058,
"Molecular Weight": 990.2239999999996,
"QED": 0.043285833070166195
} | C52H71N13O7 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[4*]CCC[8*]', '[5*]NC(=N)N'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([1... |
O=C(c1cccc(CN2CCCC2)c1)N1CCCC(n2cncn2)C1 | {
"ESOL (logS)": -6.0558026,
"LogP": 2.3512000000000004,
"Molecular Weight": 339.443,
"QED": 0.8579632515497688
} | C19H25N5O | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCC1', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCCCCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O | {
"ESOL (logS)": -13.825856400000003,
"LogP": 0.5677000000000025,
"Molecular Weight": 405.51700000000017,
"QED": 0.23302993859412507
} | C17H31N3O6S | ['[4*]CCCCCCC', '[11*]S[11*]', '[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([4*])C[4*]', '[11*]S[11*]', ['4', '11']]] |
COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1 | {
"ESOL (logS)": -7.063556600000002,
"LogP": 2.6618000000000013,
"Molecular Weight": 340.4230000000001,
"QED": 0.8391655229265965
} | C20H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
CCCCCCC(N)C(=O)NCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O | {
"ESOL (logS)": -28.849042200000007,
"LogP": -4.179699999999984,
"Molecular Weight": 1330.6859999999997,
"QED": 0.0286744023118118
} | C63H111N17O14 | ['[1*]C(=O)C(N)CCCCCC', '[5*]N[5*]', '[4*]CC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CCNC1=O', '[8*]CCN', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C(=O)C(N)CCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C... |
COc1ccc(/C=C/c2cccc[n+]2C)c(O)c1.[I-] | {
"ESOL (logS)": -3.7728634,
"LogP": -0.6002999999999998,
"Molecular Weight": 369.202,
"QED": 0.5793526835391024
} | C15H16INO2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1O', '[7*]=Cc1cccc[n+]1C', '[I-]'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1O', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1O', '[7*]=Cc1cccc[n+]1C', ['7', '7']]] |
NC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1 | {
"ESOL (logS)": -5.0185732000000005,
"LogP": 0.7838000000000005,
"Molecular Weight": 331.41600000000005,
"QED": 0.8847022853940594
} | C18H25N3O3 | ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*][C@@H]1OCCC[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1OCCC[C@@H]1[15*]', ['6', '15']], ['[13*][C@@H]1OCCC[C@@H]1[15*]', '[16*]c1ccccc1', ['13', '16']]] |
CN(Cc1ccc(O)cc1)C(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.006100200000001,
"LogP": 3.4269000000000025,
"Molecular Weight": 320.186,
"QED": 0.9411812907305712
} | C15H14BrNO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[... | {
"ESOL (logS)": -61.84479170000006,
"LogP": -7.291129999999908,
"Molecular Weight": 2330.6779999999994,
"QED": 0.011092143974152565
} | C109H164N28O29 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*... |
O=C(N[C@H](COCc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 | {
"ESOL (logS)": -12.995619000000005,
"LogP": 4.7222000000000035,
"Molecular Weight": 501.7150000000005,
"QED": 0.5116708325515357
} | C32H43N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12C[C@H]... |
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\OC | {
"ESOL (logS)": -9.078065000000002,
"LogP": 1.6947,
"Molecular Weight": 469.42000000000024,
"QED": 0.3416822701472927
} | C20H22F3N5O5 | ['[4*]CC', '[3*]O/N=C1\\CN([5*])CC1/C(N)=N\\OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[6*]C(=O)O', '[8*]CCF'] | [['[3*]O/N=C1\\CN([5*])CC1/C(N)=N\\OC', '[4*]CC', ['3', '4']], ['[3*]O/N=C1\\CN([5*])CC1/C(N)=N\\OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['6', '16']], ['[8*]CCF', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['8', '9']]] |
O=C1Cc2ccc(Br)cc2N1 | {
"ESOL (logS)": -2.2472162000000004,
"LogP": 1.9437,
"Molecular Weight": 212.046,
"QED": 0.6989932790081732
} | C8H6BrNO | ['O=C1Cc2ccc(Br)cc2N1'] | [] |
Cc1nc(N)nc(N)c1Cc1ccccc1 | {
"ESOL (logS)": -3.2228250000000003,
"LogP": 1.5402200000000001,
"Molecular Weight": 214.27200000000002,
"QED": 0.7944691622985086
} | C12H14N4 | ['[16*]c1c(C)nc(N)nc1N', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1c(C)nc(N)nc1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCOC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1 | {
"ESOL (logS)": -4.826027799999999,
"LogP": 0.9738999999999991,
"Molecular Weight": 302.334,
"QED": 0.906359712508032
} | C15H18N4O3 | ['[13*]C1CN(C)CCO1', '[8*]C[8*]', '[9*]n1cnc([14*])c1', '[14*]c1cc([16*])ccn1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])c1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CN(C)CCO1', ['8', '13']], ['[9*]n1cnc([14*])c1', '[14*]c1cc([16*])ccn1', ['14', '14']]] |
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1 | {
"ESOL (logS)": -27.8534444,
"LogP": 2.042000000000008,
"Molecular Weight": 813.0619999999994,
"QED": 0.07378073001637252
} | C40H68N12O6 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCCCN'] | [['[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[... |
CCNC(=O)c1ccc(CNC(=O)Nc2cc(C)cc(C)n2)cc1 | {
"ESOL (logS)": -6.912679200000001,
"LogP": 2.769840000000001,
"Molecular Weight": 326.40000000000003,
"QED": 0.7898439392899985
} | C18H22N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)cc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[... |
O=S(=O)(c1ccccc1)N1CN2CN(C1)CN(S(=O)(=O)c1ccccc1)C2 | {
"ESOL (logS)": -5.432478,
"LogP": 0.7868999999999997,
"Molecular Weight": 408.50500000000005,
"QED": 0.7440438952584011
} | C17H20N4O4S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N1CN2CN([5*])CN(C1)C2', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N1CN2CN([5*])CN(C1)C2', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CN2CN([5*])CN(C1)C2', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.