smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cl.O=C(Cn1ccnc1)c1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.184342599999999,
"LogP": 1.5989999999999995,
"Molecular Weight": 254.673,
"QED": 0.6444141606708883
} | C11H11ClN2O3 | ['Cl', '[6*]C(=O)C[8*]', '[9*]n1ccnc1', '[16*]c1ccc(O)c(O)c1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CC(C)C1CCSC1=O | {
"ESOL (logS)": -2.5532047999999996,
"LogP": 1.9221,
"Molecular Weight": 144.239,
"QED": 0.5590150729088418
} | C7H12OS | ['[8*]C(C)C', '[15*]C1CCSC1=O'] | [['[8*]C(C)C', '[15*]C1CCSC1=O', ['8', '15']]] |
COCCn1ccc2c(OCC(=O)Nc3cccc(C(F)(F)F)c3)cccc2c1=O | {
"ESOL (logS)": -9.551445400000002,
"LogP": 3.6842000000000015,
"Molecular Weight": 420.38700000000006,
"QED": 0.633197086572572
} | C21H19F3N2O4 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc2c1=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2c([16*])cccc2c1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc2c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16... |
Cc1cccnc1C(=O)N1CCC(Cc2cnc3[nH]ccc3c2)CC1 | {
"ESOL (logS)": -5.986991200000002,
"LogP": 3.361220000000002,
"Molecular Weight": 334.4230000000001,
"QED": 0.7987237712000566
} | C20H22N4O | ['[14*]c1ncccc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cnc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1C', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cnc2[nH]ccc2c1', ['8', '16']]] |
COc1cccc([C@H](C)[NH2+][C@H](CO)c2cc(F)c(F)c(F)c2)c1 | {
"ESOL (logS)": -7.595710599999999,
"LogP": 2.4705000000000004,
"Molecular Weight": 326.33799999999997,
"QED": 0.8012859843328207
} | C17H19F3NO2+ | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*][C@@H]([8*])CO', '[16*]c1cc(F)c(F)c(F)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])CO', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1cc(F)c(F)c(F)c1', ['8', '16']]] |
CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(C)C)CC2 | {
"ESOL (logS)": -13.829792200000007,
"LogP": 7.7437200000000095,
"Molecular Weight": 416.65300000000025,
"QED": 0.32376900304586853
} | C29H40N2 | ['[8*]CCCCCCCC', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', '[16*]c1cccc(C)c1', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', ['4', '5']], ['[8*]CCCCCCCC', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', ['8', '9']], ['[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', '[16*]c1cccc(C)c1', ['16', '16']]] |
Cc1ccc(F)c2c1CCCN2C(=O)c1cn(CC(=O)N(C)C)nn1 | {
"ESOL (logS)": -4.757640199999999,
"LogP": 1.4068199999999995,
"Molecular Weight": 345.3780000000001,
"QED": 0.8431683840765223
} | C17H20FN5O2 | ['[5*]N1CCCc2c(C)ccc(F)c21', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCc2c(C)ccc(F)c21', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']]] |
COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2 | {
"ESOL (logS)": -8.752994800000002,
"LogP": 3.889000000000002,
"Molecular Weight": 379.5040000000002,
"QED": 0.7489029542061939
} | C23H29N3O2 | ['[3*]OC', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1[nH]c2c(c1[16*])CCCC2', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1[nH]c2c(c1[16*])CCCC2', ['7', '7']], ['[4*]CCC[8*]', '[7*]=Cc1[nH]c2c(c1[16*])CCCC2', ['8', '16']]] |
CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C)C(=O)CC(C)C | {
"ESOL (logS)": -10.910680800000005,
"LogP": 5.503400000000005,
"Molecular Weight": 433.47400000000016,
"QED": 0.4941063940881028
} | C23H26F3N3O2 | ['[8*]CC', '[14*]c1nc2c([16*])cccn2c1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N([5*])C', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccn2c1[14*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc2c([16*])cccn2c1[14*]', ['5', '14']], ['[8*]CC', '[14*]c1nc2c([16*])cccn2c1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccc(O)c1 | {
"ESOL (logS)": -7.507860600000001,
"LogP": 3.6522000000000014,
"Molecular Weight": 343.3830000000001,
"QED": 0.6180267874146977
} | C17H14FN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', ['11', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(OC(F)(F)F)c2)n1CC1CC1 | {
"ESOL (logS)": -8.372646000000003,
"LogP": 5.205220000000004,
"Molecular Weight": 412.47700000000015,
"QED": 0.6923454759029151
} | C20H23F3N2O2S | ['[6*]C(=O)/N=c1\\sc([14*])c(C)n1[9*]', '[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[8*]C[8*]', '[15*]C1CC1'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)/N=c1\\sc([14*])c(C)n1[9*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)/N=c1\\sc([14*])c(C)n1[9*]', ['8', '9']], ['[8*]C(C)(C)C', '[6*]C(=O)/N=c1\\sc([14*])c(C)n1[9*]', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(O)CCC(=O)O.Oc1cccc([C@@]23CCCC[C@H]2CN(CC2CC2)CC3)c1 | {
"ESOL (logS)": -8.758988800000003,
"LogP": 3.8717000000000033,
"Molecular Weight": 403.5190000000003,
"QED": 0.6669282269551496
} | C23H33NO5 | ['O=C(O)CCC(=O)O', '[16*]c1cccc(O)c1', '[5*]N1CC[C@]2([15*])CCCC[C@H]2C1', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC[C@]2([15*])CCCC[C@H]2C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CC[C@]2([15*])CCCC[C@H]2C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
CS(=O)(=O)NCC1CCCN(C(=O)CN2CCCC2=O)C1 | {
"ESOL (logS)": -4.797806200000002,
"LogP": -0.6033999999999988,
"Molecular Weight": 317.4110000000001,
"QED": 0.7331905545659746
} | C13H23N3O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C(=O)C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(C3=CCCCC3)nc12 | {
"ESOL (logS)": -8.058798000000003,
"LogP": 5.158520000000003,
"Molecular Weight": 387.8920000000002,
"QED": 0.6709881098682966
} | C19H18ClN3O2S | ['[9*]n1nc([14*])cc1C', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1cc(Cl)cc2sc(C3=CCCCC3)nc12'] | [['[6*]C(=O)O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(Cl)cc2sc(C3=CCCCC3)nc12', ['8', '16']]] |
COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 | {
"ESOL (logS)": -13.114587400000001,
"LogP": 3.065100000000001,
"Molecular Weight": 482.5120000000002,
"QED": 0.38375736396546933
} | C25H27FN4O5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*... |
CCOC(=O)CC1CCCCN1Cc1nnc(C)s1 | {
"ESOL (logS)": -6.25822,
"LogP": 2.1542199999999996,
"Molecular Weight": 283.39699999999993,
"QED": 0.7750591492075226
} | C13H21N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[14*]c1nnc(C)s1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1nnc(C)s1', ['8', '14']]] |
O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"ESOL (logS)": -10.266752200000003,
"LogP": 4.482800000000004,
"Molecular Weight": 454.61100000000033,
"QED": 0.6682032471495795
} | C27H38N2O4 | ['[1*]C(=O)C[8*]', '[13*]C1COCCO1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1coc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[13*]C1COCCO1', ['8', '13']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1coc2ccccc12', ['15',... |
Cc1n[nH]c(O)c1N=Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.146548999999999,
"LogP": 1.4865199999999996,
"Molecular Weight": 281.29699999999997,
"QED": 0.7343296089872857
} | C10H11N5O3S | ['Cc1n[nH]c(O)c1N=Nc1ccc(S(N)(=O)=O)cc1'] | [] |
CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5cccc6ccncc56)[C@@H](O)C[C@@H]42)C=C3[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.846652600000002,
"LogP": 3.3193000000000024,
"Molecular Weight": 488.62800000000016,
"QED": 0.6014577533981251
} | C30H36N2O4 | ['[5*]N(C)C', '[15*][C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4C[C@H](O)[C@@H]2[15*])C=C3[C@@H](O)[C@@H]1O', '[16*]c1cccc2ccncc12'] | [['[5*]N(C)C', '[15*][C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4C[C@H](O)[C@@H]2[15*])C=C3[C@@H](O)[C@@H]1O', ['5', '15']], ['[15*][C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4C[C@H](O)[C@@H]2[15*])C=C3[C@@H](O)[C@@H]1O', '[16*]c1cccc2ccncc12', ['15', '16']]] |
Cc1cccc2c(C(=O)N3CCC(c4cccc(CN)c4)CC3)c[nH]c12.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.415716400000002,
"LogP": 4.588120000000003,
"Molecular Weight": 461.48400000000015,
"QED": 0.5313435269265913
} | C24H26F3N3O3 | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[8*]CN', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(C)cccc12', ['6', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
COc1cc(-c2nc(C)sc2-c2ccc(C)cc2)cc(OC)c1OC | {
"ESOL (logS)": -8.639282000000005,
"LogP": 5.119740000000005,
"Molecular Weight": 355.4590000000001,
"QED": 0.6368112581847231
} | C20H21NO3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nc(C)sc1[14*]', '[16*]c1ccc(C)cc1', '[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']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1ccc(C)cc1', ['14', ... |
CCOC1CCN(C(=O)c2cnc(C)cn2)C1Cc1cnn(C)c1 | {
"ESOL (logS)": -6.0562214,
"LogP": 1.3808199999999997,
"Molecular Weight": 329.40400000000005,
"QED": 0.8284716056672519
} | C17H23N5O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CN(C)CCNc1nccc2[nH]c3ccccc3c12 | {
"ESOL (logS)": -5.7413374,
"LogP": 2.6896000000000004,
"Molecular Weight": 254.33700000000002,
"QED": 0.7520612900914014
} | C15H18N4 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nccc2[nH]c3ccccc3c12'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc2[nH]c3ccccc3c12', ['5', '14']]] |
C[C@H]1CCc2cc(-c3nccc4occc34)ccc2N1C(=O)c1ccc(O)cc1O | {
"ESOL (logS)": -6.419815800000004,
"LogP": 4.8875000000000055,
"Molecular Weight": 400.43400000000014,
"QED": 0.5003790467357144
} | C24H20N2O4 | ['[5*]N1c2ccc([16*])cc2CC[C@@H]1C', '[14*]c1nccc2occc12', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[5*]N1c2ccc([16*])cc2CC[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[14*]c1nccc2occc12', '[5*]N1c2ccc([16*])cc2CC[C@@H]1C', ['14', '16']]] |
COC(=O)C1CCCC1NC(=O)Nc1ccc(SC)c(F)c1 | {
"ESOL (logS)": -6.324440600000001,
"LogP": 3.0108000000000006,
"Molecular Weight": 326.39300000000003,
"QED": 0.6591741300590832
} | C15H19FN2O3S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[11*]SC', '[16*]c1ccc([16*])c(F... |
COc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl | {
"ESOL (logS)": -9.323878400000002,
"LogP": 3.1237000000000013,
"Molecular Weight": 461.92700000000025,
"QED": 0.41483267555852193
} | C21H20ClN3O5S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N([5*])[5*]', '[4*]CC(=O)N/N=C/c1c(O)ccc2ccccc12', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC(=O)N/N=C/c1c(O)ccc2ccccc12', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
Cn1c(N)nnc1SCCOc1ccc(F)cc1Cl | {
"ESOL (logS)": -6.4424914,
"LogP": 2.3609,
"Molecular Weight": 302.76199999999994,
"QED": 0.6782523363039898
} | C11H12ClFN4OS | ['[14*]c1nnc(N)n1C', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc(N)n1C', ['11', '14']]] |
CC(CO)C(C)NC(=O)N1CCCc2cc(F)ccc21 | {
"ESOL (logS)": -4.986150599999999,
"LogP": 2.3048,
"Molecular Weight": 280.34299999999996,
"QED": 0.8923753785970249
} | C15H21FN2O2 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCc2cc(F)ccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCc2cc(F)ccc21', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']]] |
Cc1nn(C)c2nc(N3CCN(C)C(CO)C3)sc12 | {
"ESOL (logS)": -2.8206665999999996,
"LogP": 0.4509199999999996,
"Molecular Weight": 281.385,
"QED": 0.8660302362917273
} | C12H19N5OS | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCN(C)C([13*])C1', '[8*]CO'] | [['[5*]N1CCN(C)C([13*])C1', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[8*]CO', '[5*]N1CCN(C)C([13*])C1', ['8', '13']]] |
CCCN(CCC)C(=O)c1csc(NC(=O)c2cccc(F)c2)n1 | {
"ESOL (logS)": -9.2483932,
"LogP": 3.796700000000002,
"Molecular Weight": 349.43100000000004,
"QED": 0.8269492762765857
} | C17H20FN3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(... |
CCN1CCC2(CCC1=O)CN(c1nccc(N)n1)CCN2C | {
"ESOL (logS)": -3.1987690000000013,
"LogP": 0.5818000000000009,
"Molecular Weight": 318.4250000000001,
"QED": 0.85933329598618
} | C16H26N6O | ['[8*]CC', '[5*]N1CCN(C)C2(CCC(=O)N([10*])CC2)C1', '[14*]c1nccc(N)n1'] | [['[5*]N1CCN(C)C2(CCC(=O)N([10*])CC2)C1', '[14*]c1nccc(N)n1', ['5', '14']], ['[8*]CC', '[5*]N1CCN(C)C2(CCC(=O)N([10*])CC2)C1', ['8', '10']]] |
Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(F)cc1Cl)O3 | {
"ESOL (logS)": -6.346249400000001,
"LogP": 4.442320000000004,
"Molecular Weight": 401.869,
"QED": 0.637302508094876
} | C21H21ClFN3O2 | ['[13*][C@@H]1CCc2c([16*])cc3c(nc(C)n3C)c2O1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCc2c([16*])cc3c(nc(C)n3C)c2O1', ['6', '16']], ['[13*][C@@H]1CCc2c([16*])cc3c(nc(C)n3C)c2O1', '[16*]c1ccc(F)cc1Cl', ['13', '16']]] |
Cc1nc(C(C)NCCc2cc(F)cc(F)c2)cs1 | {
"ESOL (logS)": -7.309128400000001,
"LogP": 3.623020000000002,
"Molecular Weight": 282.359,
"QED": 0.9056462287389397
} | C14H16F2N2S | ['[14*]c1csc(C)n1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCn1c2nc(-c3ccccc3)nc(=O)c-2cc2ccccc21 | {
"ESOL (logS)": -5.181779800000001,
"LogP": 3.5832000000000024,
"Molecular Weight": 301.34900000000005,
"QED": 0.5316333704225324
} | C19H15N3O | ['[8*]CC', '[9*]n1c2nc([14*])nc(=O)c-2cc2ccccc21', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c2nc([14*])nc(=O)c-2cc2ccccc21', ['8', '9']], ['[9*]n1c2nc([14*])nc(=O)c-2cc2ccccc21', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3ccco3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+] | {
"ESOL (logS)": -16.399123600000003,
"LogP": 2.888000000000008,
"Molecular Weight": 866.0779999999997,
"QED": 0.1839095879123338
} | C47H72NNaO12 | ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@@H]1O[C@@H]([13*])CC[C@@H]1C', '[8*][C@@H](CC)C(=O)[O-]', '[13*][C@H]1O[C@]2(C=C[C@H]([15*])[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[8*]CC', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1O[C@]2(C=C[C@H]([15*])[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@H]1O[C@]2(C=C[C@H]([15*]... |
Cc1ccc(NC(=O)N(C)CCC#N)cc1C(F)(F)F | {
"ESOL (logS)": -5.7671238,
"LogP": 3.3912000000000013,
"Molecular Weight": 285.26899999999995,
"QED": 0.9250412209827953
} | C13H14F3N3O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CCC#N', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COc1ccc(C)nc1NC(=O)CCCn1cccc1 | {
"ESOL (logS)": -7.2946658,
"LogP": 2.619020000000001,
"Molecular Weight": 273.33599999999996,
"QED": 0.8798568506733311
} | C15H19N3O2 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1cccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)ccc1[16*]', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[9*]n1cccc1', ['8', '9']]] |
COc1ccccc1N1CCN(C(CNC(=O)c2cccc(Cl)c2)c2cccnc2)CC1 | {
"ESOL (logS)": -9.963261000000003,
"LogP": 4.036900000000003,
"Molecular Weight": 450.97000000000014,
"QED": 0.5884333019543367
} | C25H27ClN4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CC([4*]... |
O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(F)c3F)CC2)c(F)c1 | {
"ESOL (logS)": -7.940715400000002,
"LogP": 4.2973000000000035,
"Molecular Weight": 424.4220000000001,
"QED": 0.5868043562125519
} | C24H19F3N2O2 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
FC(F)n1ccnc1CN1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.810912000000001,
"LogP": 2.596000000000001,
"Molecular Weight": 306.36000000000007,
"QED": 0.8484657021711355
} | C16H20F2N4 | ['[8*]C(F)F', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21 | {
"ESOL (logS)": -9.913492400000003,
"LogP": 3.306000000000002,
"Molecular Weight": 408.50200000000007,
"QED": 0.45823355051667297
} | C23H28N4O3 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c([14*])cc2c(=O)n3ccccc3nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2c(=O)n3ccccc3nc21', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1c([14*])cc2c(=O)n3ccccc3nc21', ['8', '9']]] |
Cc1cccc(C)c1OCC(=O)Nc1cccc(N)c1C | {
"ESOL (logS)": -6.2563086000000006,
"LogP": 3.2115600000000013,
"Molecular Weight": 284.35900000000004,
"QED": 0.8472878890895564
} | C17H20N2O2 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(N)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(N)c1C', ['5', '16']]] |
Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 | {
"ESOL (logS)": -7.985769800000002,
"LogP": 3.8885000000000023,
"Molecular Weight": 396.4540000000001,
"QED": 0.42087080265801274
} | C23H20N6O | ['[14*]c1ccnn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[14*]c1cc2ccc([16*])cc2[nH]1', '[14*]c1n[nH]cc1[16*]', ['14', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['16', '16']... |
O=C(Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1)C1CC1 | {
"ESOL (logS)": -5.9206708,
"LogP": 2.2419000000000002,
"Molecular Weight": 339.39900000000006,
"QED": 0.9262689902169587
} | C18H21N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cnc([14*])c1', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[9*]n1cnc([14*])c1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(c1ccc(-c2cccc(F)c2)o1)N(CCO)CCO | {
"ESOL (logS)": -6.6552978,
"LogP": 1.5124999999999997,
"Molecular Weight": 293.29400000000004,
"QED": 0.846464692743594
} | C15H16FNO4 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc(F)c1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
c1csc(COCC2CCC3C2OCCN3Cc2ccoc2)n1 | {
"ESOL (logS)": -7.8048832,
"LogP": 2.9323000000000006,
"Molecular Weight": 334.441,
"QED": 0.8127598713165871
} | C17H22N2O3S | ['[14*]c1nccs1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Clc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | {
"ESOL (logS)": -6.707178800000003,
"LogP": 5.314200000000004,
"Molecular Weight": 360.84400000000005,
"QED": 0.617938365989156
} | C22H17ClN2O | ['[16*]c1ccc(Cl)cc1', '[13*]C1C2COc3ccccc3C2=NN1c1ccccc1'] | [['[13*]C1C2COc3ccccc3C2=NN1c1ccccc1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CNC(=O)CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O | {
"ESOL (logS)": -3.9279002,
"LogP": 0.4366999999999999,
"Molecular Weight": 331.41600000000005,
"QED": 0.7505019575430759
} | C18H25N3O3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)C[C@@H](O)[C@H]([13*])NC2=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)C[C@@H](O)[C@H]([13*])NC2=O', ['4', '5']], ['[5*]N1CCC2(CC1)C[C@@H](O)[C@H]([13*])NC2=O', '[16*]c1ccccc1', ['13', '16']]] |
CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 | {
"ESOL (logS)": -7.1750246,
"LogP": 1.0587999999999997,
"Molecular Weight": 444.51300000000015,
"QED": 0.5718276991344888
} | C21H24N4O5S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(c1cccnc1)N(C)C(=O)C1CC1c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -7.614686600000003,
"LogP": 4.423500000000004,
"Molecular Weight": 348.368,
"QED": 0.8192213684162053
} | C19H19F3N2O | ['[4*]C([8*])C', '[16*]c1cccnc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1nc(SCCS(=O)(=O)c2ccccc2)c2ccccc2n1 | {
"ESOL (logS)": -7.553316800000002,
"LogP": 3.504220000000002,
"Molecular Weight": 344.46100000000007,
"QED": 0.5235410047331749
} | C17H16N2O2S2 | ['[14*]c1nc(C)nc2ccccc12', '[11*]S[11*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[4*]CCS(=O)(=O)c1ccccc1', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12', ['11', '14']]] |
Cn1c(=O)c(-c2c(Cl)ccc(N)c2Cl)cc2cnc(Nc3ccccc3)nc21 | {
"ESOL (logS)": -7.003839000000002,
"LogP": 4.6281000000000025,
"Molecular Weight": 412.2800000000001,
"QED": 0.4795689844290936
} | C20H15Cl2N5O | ['[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', '[16*]c1c(Cl)ccc(N)c1Cl', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', '[16*]c1c(Cl)ccc(N)c1Cl', ['16', '16']]] |
CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4cccc(C(F)(F)F)c4)n(C)n3)nc2n(CCC)c1=O | {
"ESOL (logS)": -9.856292600000002,
"LogP": 3.5561000000000025,
"Molecular Weight": 514.5080000000002,
"QED": 0.3804699109783753
} | C25H25F3N6O3 | ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', '[14*]c1cc([14*])n(C)n1', '[3*]O[3*]', '[4*]CC#Cc1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CCC'] | [['[3*]O[3*]', '[4*]CC#Cc1cccc([16*])c1', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[4*]CC#Cc1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c2[n... |
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1 | {
"ESOL (logS)": -6.829016200000001,
"LogP": 3.992880000000002,
"Molecular Weight": 297.33899999999994,
"QED": 0.4851847771110599
} | C15H11N3O2S | ['[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccccc1[N+](=O)[O-]', '[15*]C1CC1'] | [['[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']], ['[7*]=C(C#N)c1nc([14*])cs1', '[15*]C1CC1', ['14', '15']]] |
COCC(O)CN(C)C(=O)c1cc(OC)ccc1O | {
"ESOL (logS)": -5.790104399999999,
"LogP": 0.4800999999999998,
"Molecular Weight": 269.29699999999997,
"QED": 0.7849893878413258
} | C13H19NO5 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
C#CCN1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -5.6402298,
"LogP": 1.9177999999999997,
"Molecular Weight": 305.8090000000001,
"QED": 0.8633975833091672
} | C16H20ClN3O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1ccc(-c2noc(CCC(=O)N3CCN(C)CC3)n2)cc1 | {
"ESOL (logS)": -5.522732400000001,
"LogP": 1.75162,
"Molecular Weight": 314.38900000000007,
"QED": 0.8601936204786883
} | C17H22N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1Cl | {
"ESOL (logS)": -6.971219800000001,
"LogP": 3.961500000000001,
"Molecular Weight": 344.754,
"QED": 0.7478959318144938
} | C17H13ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(O)c1', ['14', '16']]] |
CC(=O)N1CCC(C(=O)NC(C)c2sc(C)nc2C)CC1 | {
"ESOL (logS)": -5.031750200000001,
"LogP": 2.195640000000001,
"Molecular Weight": 309.4350000000001,
"QED": 0.9307831769676269
} | C15H23N3O2S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1sc(C)nc1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']]] |
O=C(NNc1nc2ccccc2n2cccc12)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -6.061709800000001,
"LogP": 3.7257000000000016,
"Molecular Weight": 341.3740000000001,
"QED": 0.43785574701987134
} | C20H15N5O | ['[6*]C(=O)NNc1nc2ccccc2n2cccc12', '[14*]c1cc2ccccc2[nH]1'] | [['[6*]C(=O)NNc1nc2ccccc2n2cccc12', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
O=C(c1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 | {
"ESOL (logS)": -7.3547774000000015,
"LogP": 3.1869000000000014,
"Molecular Weight": 323.392,
"QED": 0.79401961385661
} | C20H21NO3 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1 | {
"ESOL (logS)": -7.654244400000003,
"LogP": 2.6331000000000007,
"Molecular Weight": 470.54700000000037,
"QED": 0.5297907563755057
} | C24H26N2O6S | ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1 | {
"ESOL (logS)": -9.938676800000003,
"LogP": 3.829600000000003,
"Molecular Weight": 327.4240000000001,
"QED": 0.749677568337425
} | C20H25NO3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]... |
CSc1ccc(Oc2ccc(/C(=N/O)NCC3CCCO3)cn2)cc1 | {
"ESOL (logS)": -8.1857222,
"LogP": 3.500200000000002,
"Molecular Weight": 359.45100000000014,
"QED": 0.27027057603615295
} | C18H21N3O3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Fc1ccc2[nH]c(-c3cccc(-c4cccc(CNCCN5CCNCC5)c4)c3)nc2c1 | {
"ESOL (logS)": -9.760570600000001,
"LogP": 4.030800000000003,
"Molecular Weight": 429.5430000000003,
"QED": 0.3884328157063815
} | C26H28FN5 | ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCNCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
NC(=O)C1CN(CCC(=O)NC2CCCc3ccccc32)CCO1 | {
"ESOL (logS)": -5.6753112,
"LogP": 0.7564,
"Molecular Weight": 331.4160000000001,
"QED": 0.8340124877186833
} | C18H25N3O3 | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CC[4*]', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)CC[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']]] |
O=C(O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=S)N1 | {
"ESOL (logS)": -2.570804999999999,
"LogP": 0.05189999999999945,
"Molecular Weight": 260.34,
"QED": 0.68388840497907
} | C9H12N2O3S2 | ['[6*]C(=O)O', '[5*]N1CSC[C@H]1[13*]', '[1*]C([6*])=O', '[13*][C@@H]1CCC(=S)N1'] | [['[1*]C([6*])=O', '[5*]N1CSC[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1CSC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC(=S)N1', ['6', '13']]] |
COC[C@H](C)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O | {
"ESOL (logS)": -6.124098200000001,
"LogP": 1.4042000000000001,
"Molecular Weight": 327.331,
"QED": 0.8588201535924704
} | C15H19F2N3O3 | ['[3*]OC', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC[C@@H]([15*])C1=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC[C@@H]([15*])C1=O', ['5', '15']], ['[10*]N1CC[C@@H]([15*])C1=O', '[16*]c1c(F)cccc1F', ['10', '16']]] |
CCc1nnsc1C(=O)Nc1cccc(C(=O)OC)c1 | {
"ESOL (logS)": -5.492080400000001,
"LogP": 2.1394,
"Molecular Weight": 291.33200000000005,
"QED": 0.872760999300914
} | C13H13N3O3S | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']]] |
CCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O | {
"ESOL (logS)": -8.246756600000001,
"LogP": 2.47612,
"Molecular Weight": 343.355,
"QED": 0.6172621363968313
} | C14H15F2N3O3S | ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
Cc1ccc2nc(C)cc(C(=O)N3CCC(=O)N(Cc4ccccc4C)CC3)c2c1 | {
"ESOL (logS)": -6.893260800000002,
"LogP": 4.034760000000003,
"Molecular Weight": 401.51000000000016,
"QED": 0.665711550513318
} | C25H27N3O2 | ['[16*]c1cc(C)nc2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccc(C)cc12', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1nn(C)cc1C(=O)N1CCCCC1CCc1ccc(O)cc1 | {
"ESOL (logS)": -6.4288742,
"LogP": 3.0616200000000013,
"Molecular Weight": 327.42799999999994,
"QED": 0.9387338944619522
} | C19H25N3O2 | ['[16*]c1cn(C)nc1C', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[8*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)nc1C', ['6', '16']], ['[8*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C(C1CCCO1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 | {
"ESOL (logS)": -2.662515200000002,
"LogP": -1.0787999999999978,
"Molecular Weight": 281.3160000000001,
"QED": 0.7348441391702788
} | C12H19N5O3 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
CCNC(=O)N(Cc1nccn1Cc1ccccc1F)CC1CC1 | {
"ESOL (logS)": -8.702083400000001,
"LogP": 3.0120000000000013,
"Molecular Weight": 330.40700000000015,
"QED": 0.8482734486168034
} | C18H23FN4O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1F', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], [... |
COc1ccc(-c2nc(N)sc2CCc2ccccc2)cc1 | {
"ESOL (logS)": -7.771859400000001,
"LogP": 4.186100000000002,
"Molecular Weight": 310.42199999999997,
"QED": 0.7685600401031647
} | C18H18N2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(N)sc1[14*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc(N)sc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(-n2nc(C(=O)N3CCCCC3C)cc2N)cc1 | {
"ESOL (logS)": -4.5898556,
"LogP": 2.77752,
"Molecular Weight": 298.39000000000004,
"QED": 0.9269025693687687
} | C17H22N4O | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1N', '[1*]C([6*])=O', '[5*]N1CCCCC1C'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1N', ['6', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1ccc(C)cc1', ['9', '16']]] |
C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12 | {
"ESOL (logS)": -13.775692200000002,
"LogP": 3.2923000000000027,
"Molecular Weight": 478.63600000000014,
"QED": 0.32352296779370326
} | C23H30N2O5S2 | ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCS(=O)(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c2nc(O)sc12'] | [['[3*]O[3*]', '[4*][C@@H](C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCS(=O)(=O)CC[4*]', ['3', '4']], ['[4*]CCCS(=O)(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(O)c2nc(O)sc12', ['8', '16']]] |
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1 | {
"ESOL (logS)": -5.453435600000001,
"LogP": 1.4113999999999998,
"Molecular Weight": 348.42800000000017,
"QED": 0.9053580151226202
} | C16H20N4O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1c2c(nn1C)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1c2c(nn1C)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(C)OC(=O)[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12 | {
"ESOL (logS)": -4.181412,
"LogP": 0.8459999999999996,
"Molecular Weight": 341.36000000000007,
"QED": 0.5775659662352641
} | C16H23NO7 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([8*])O', '[15*][C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12'] | [['[1*]C(=O)[C@@H]([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([8*])O', '[15*][C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12', ['8', '15']]] |
CCCC(NC(=O)c1ccc(OC)cc1C)c1nnn[nH]1 | {
"ESOL (logS)": -6.738291399999999,
"LogP": 1.7879199999999997,
"Molecular Weight": 289.33899999999994,
"QED": 0.8453329176613531
} | C14H19N5O2 | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[3*]OC', '[14*]c1nnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C([8*])CCC', '[14*]c1nnn[nH]1', ['8', '14']]] |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@H](C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -34.097618900000036,
"LogP": -9.711849999999936,
"Molecular Weight": 1283.5619999999997,
"QED": 0.01164037616977416
} | C51H102N28O11 | ['[1*]C(C)=O', '[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', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(C)=O', '[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', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['... |
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O | {
"ESOL (logS)": -9.695210400000002,
"LogP": 3.631120000000002,
"Molecular Weight": 480.9040000000002,
"QED": 0.3906850583239627
} | C25H21ClN2O6 | ['[9*]n1ccc(=O)c(O)c1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc(=O)c(O)c1C', ['8', '9']], ['[4*]C[8*]', ... |
CC(=O)N(C)c1cccc(-c2cc3c(Nc4cccc(C(C)C)c4)nccc3n2C)c1 | {
"ESOL (logS)": -9.604429400000004,
"LogP": 6.090000000000005,
"Molecular Weight": 412.53700000000015,
"QED": 0.4314447404073709
} | C26H28N4O | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[14*]c1nccc2c1cc([14*])n2C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccc2c1cc([14*])n2C', ['5', '14']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nccc2c1cc([14*])n2C', '[16*]c1cccc([16*])c1', ['1... |
Clc1cccc(OCCCCn2ccnc2)c1 | {
"ESOL (logS)": -7.7758108,
"LogP": 3.3957000000000015,
"Molecular Weight": 250.72899999999996,
"QED": 0.7350951405132149
} | C13H15ClN2O | ['[16*]c1cccc(Cl)c1', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CCCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
COc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1 | {
"ESOL (logS)": -5.213738400000002,
"LogP": 3.4853000000000014,
"Molecular Weight": 348.3870000000001,
"QED": 0.529967439853475
} | C18H12N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2c(sc3ncc4cc[nH]c4c32)c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnc2c(sc3ncc4cc[nH]c4c32)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12 | {
"ESOL (logS)": -5.393466,
"LogP": 2.7570000000000006,
"Molecular Weight": 321.38,
"QED": 0.8036722702613992
} | C19H19N3O2 | ['[16*]c1ccc2cccnc2c1O', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[5*]N1CCOCC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2cccnc2c1O', ['8', '16']]] |
O=C(Nc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -8.502397000000002,
"LogP": 3.3248000000000015,
"Molecular Weight": 396.4150000000002,
"QED": 0.8127953791964513
} | C18H18F2N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCCCN(C)S(=O)(=O)Nc1cc(F)ccc1C | {
"ESOL (logS)": -7.372351800000001,
"LogP": 2.5227200000000005,
"Molecular Weight": 274.36100000000005,
"QED": 0.8662494438581891
} | C12H19FN2O2S | ['[4*]CCCC', '[5*]NS(=O)(=O)N([5*])C', '[16*]c1cc(F)ccc1C'] | [['[4*]CCCC', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[5*]NS(=O)(=O)N([5*])C', '[16*]c1cc(F)ccc1C', ['5', '16']]] |
Nc1nc(-c2ccccc2)ncc1C(=O)NC1CC1 | {
"ESOL (logS)": -4.259956599999999,
"LogP": 1.6179999999999999,
"Molecular Weight": 254.29299999999995,
"QED": 0.8716840535403748
} | C14H14N4O | ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)Cn1cc(-c2cnn(CCC(C)C)c2)cn1 | {
"ESOL (logS)": -6.560588199999999,
"LogP": 1.5386999999999993,
"Molecular Weight": 275.356,
"QED": 0.8693720858092874
} | C14H21N5O | ['[5*]NC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[9*]n1cc([16*])cn1', '[8*]CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CCC(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[9*]n1cc([16*])cn1', ['16', '16']]] |
CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C(=O)OC)cc1.Cl | {
"ESOL (logS)": -7.262618600000004,
"LogP": 4.774320000000006,
"Molecular Weight": 385.9350000000001,
"QED": 0.7122407462498657
} | C23H28ClNO2 | ['[4*]CC', '[5*]N1CC[C@H]2[C@H](c3ccc([16*])cc3)c3cc(C)ccc3[C@H]2C1', '[1*]C([6*])=O', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N1CC[C@H]2[C@H](c3ccc([16*])cc3)c3cc(C)ccc3[C@H]2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2[C@H](c3ccc([16*])cc3)c3cc(C)ccc3[C@H]2C1', ['6', '16']]] |
COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1ccccn1 | {
"ESOL (logS)": -9.106605400000001,
"LogP": 3.920600000000002,
"Molecular Weight": 433.32700000000006,
"QED": 0.6400991696945755
} | C19H17BrN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)C(=O)NCC(C)Cn1nc(C)cc1C | {
"ESOL (logS)": -7.022473,
"LogP": 2.2983400000000005,
"Molecular Weight": 251.37399999999997,
"QED": 0.842978495545626
} | C14H25N3O | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
COc1cccc(C2(c3cccc(-c4ccncc4)c3)NC(=N)N(C3CCCCC3)C2=O)c1 | {
"ESOL (logS)": -8.836435500000004,
"LogP": 4.700070000000003,
"Molecular Weight": 440.5470000000003,
"QED": 0.6028326136943308
} | C27H28N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', '[16*]c1ccncc1', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[15*]C1CCCCC1', ['10', '15']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', ['13', '16']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', ['13', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccncc1', ['16', ... |
CC(C)(O)COCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12 | {
"ESOL (logS)": -8.6350326,
"LogP": 3.064800000000001,
"Molecular Weight": 367.4530000000001,
"QED": 0.6627095862824297
} | C20H25N5O2 | ['[4*]CC(C)(C)O', '[3*]O[3*]', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[14*]c1nc([14*])c2ccncc2n1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CC(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])(C)C', ['3', '4']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccncc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccncc2n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc2ncc(C(=O)N3CCN(CCOC(C)C)CC3)n2c1 | {
"ESOL (logS)": -6.408756,
"LogP": 1.8255199999999998,
"Molecular Weight": 330.4320000000001,
"QED": 0.839120697849982
} | C18H26N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
CC(=O)O.CCN(CCc1sccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | {
"ESOL (logS)": -14.548830400000005,
"LogP": 0.06840000000000657,
"Molecular Weight": 636.7320000000003,
"QED": 0.0425617902583314
} | C27H40N8O8S | ['CC(=O)O', '[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1sccc1[N+](=O)[O-]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([... |
COCCNC(=O)C1(c2ccccc2C)CCOCC1 | {
"ESOL (logS)": -6.1333234,
"LogP": 1.8058199999999998,
"Molecular Weight": 277.36400000000003,
"QED": 0.8349874061579154
} | C16H23NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1C', ['15', '16']]] |
COc1ccc(-c2cc3cccc(OC)c3nc2O)cc1 | {
"ESOL (logS)": -5.757626200000001,
"LogP": 3.624600000000002,
"Molecular Weight": 281.311,
"QED": 0.7962351454786704
} | C17H15NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1cc2cccc([16*])c2nc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2nc1O', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc2cccc([16*])c2nc1O', ['16', '16']]] |
CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | {
"ESOL (logS)": -10.273890200000002,
"LogP": 3.339800000000001,
"Molecular Weight": 452.5510000000002,
"QED": 0.661912945514001
} | C26H32N2O5 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])[C@@H]1[13*]', '[16*]c1ccc2c(c1)OCC2', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])[C@@H]1[13*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1C[C@H]([15*])[C@@H]([15*])[C@@H]1[13*]', ['6', '15']], ['[5*]N1C[C@H]([15*])[C@... |
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