smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1cc[nH]cc1NCc1cc(Cl)ccc1F | {
"ESOL (logS)": -5.1136762000000004,
"LogP": 2.7795000000000014,
"Molecular Weight": 252.676,
"QED": 0.8823330281568592
} | C12H10ClFN2O | ['[16*]c1c[nH]ccc1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]ccc1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)ccc1F', ['8', '16']]] |
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -3.8341611999999996,
"LogP": 0.6168999999999998,
"Molecular Weight": 287.34100000000007,
"QED": 0.8225399114245845
} | C11H17N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1n[nH]cc1[16*]', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1n[nH]cc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1n[nH]cc1[16*]', ['6', '16']]] |
OC1(Cc2ccc3ccccc3c2)c2ccccc2C2=NCCCN21 | {
"ESOL (logS)": -5.4190780000000025,
"LogP": 3.693500000000003,
"Molecular Weight": 328.41500000000013,
"QED": 0.7785854436659309
} | C22H20N2O | ['[8*]CC1(O)c2ccccc2C2=NCCCN21', '[16*]c1ccc2ccccc2c1'] | [['[8*]CC1(O)c2ccccc2C2=NCCCN21', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -11.181678200000007,
"LogP": 3.999600000000006,
"Molecular Weight": 779.0210000000004,
"QED": 0.12434066781335236
} | C43H70O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[8*]CO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3... |
CCCCNc1cn(C2CC(O)C(CO)C2)c(=O)[nH]c1=O | {
"ESOL (logS)": -5.496927999999999,
"LogP": 0.052899999999999836,
"Molecular Weight": 297.35499999999996,
"QED": 0.5551425747889319
} | C14H23N3O4 | ['[4*]CCCC', '[5*]N[5*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', '[15*]C1CC([15*])C(O)C1', '[8*]CO'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CO', '[15*]C1CC([15*])C(O)C1', ['8', '15']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[15*]C1CC([15*])C(O)C1', ['9', '15']]] |
COc1c2c(=O)cc(C(=O)[O-])oc2cc2oc(C(=O)[O-])cc(=O)c12.[Na+].[Na+] | {
"ESOL (logS)": 0.8365691999999996,
"LogP": -7.356999999999999,
"Molecular Weight": 376.1840000000001,
"QED": 0.3207490175392412
} | C15H6Na2O9 | ['[3*]OC', '[14*]c1cc(=O)c2c([16*])c3c(=O)cc([14*])oc3cc2o1', '[6*]C(=O)[O-]', '[6*]C(=O)[O-]', '[Na+]', '[Na+]'] | [['[3*]OC', '[14*]c1cc(=O)c2c([16*])c3c(=O)cc([14*])oc3cc2o1', ['3', '16']], ['[6*]C(=O)[O-]', '[14*]c1cc(=O)c2c([16*])c3c(=O)cc([14*])oc3cc2o1', ['6', '14']], ['[6*]C(=O)[O-]', '[14*]c1cc(=O)c2c([16*])c3c(=O)cc([14*])oc3cc2o1', ['6', '14']]] |
Cc1cc2c(cc(C(=O)N3CCC(C(=O)NC4CCCC4)CC3)n2Cc2c(F)cccc2Cl)o1 | {
"ESOL (logS)": -9.558667000000003,
"LogP": 5.294520000000005,
"Molecular Weight": 485.9870000000003,
"QED": 0.5332729349656958
} | C26H29ClFN3O3 | ['[9*]n1c([14*])cc2oc(C)cc21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[8*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2oc(C)cc21', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])cc2oc(C)cc21', ['8', '9']], ['[... |
COc1cc([C@@H]2CCN(Cc3cc4ccccc4[nH]c3=O)c3ccccc3S2)cc(OC)c1OC | {
"ESOL (logS)": -10.499863800000005,
"LogP": 5.797600000000005,
"Molecular Weight": 488.60900000000026,
"QED": 0.3702429268295026
} | C28H28N2O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N1CC[C@@H]([13*])Sc2ccccc21', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[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']], ['[4*]C[8*]', '[5*]N1CC[C@@H]([13*])Sc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']], ['[5*]N1CC[C... |
C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)CNC(=O)[C@H](C(C)C)NC1=O | {
"ESOL (logS)": -31.927072599999978,
"LogP": 1.0208999999999846,
"Molecular Weight": 1462.887999999998,
"QED": 0.04370052730409729
} | C74H123N15O15 | ['[7*]=CC', '[7*]=C1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([15*])CNC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[8*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[1... | [['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O... |
COc1ccc(CC(=O)N2CCC(CCC(=O)Nc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -9.5690016,
"LogP": 3.8952000000000027,
"Molecular Weight": 380.48800000000006,
"QED": 0.7926214882429851
} | C23H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C(C)c1ccc(C(C)(C)NC(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -7.675729200000003,
"LogP": 4.047200000000003,
"Molecular Weight": 298.386,
"QED": 0.8747139422387511
} | C18H22N2O2 | ['[16*]c1ccc(C(=C)C)cc1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])(C)C', '[16*]c1ccc(C(=C)C)cc1', ['8', '16']]] |
C=CC(/C=C\c1ccc(O)cc1)c1ccc(OC)c(O)c1 | {
"ESOL (logS)": -7.536823800000002,
"LogP": 4.089400000000002,
"Molecular Weight": 282.339,
"QED": 0.8120298007269994
} | C18H18O3 | ['[7*]=CC([8*])C=C', '[7*]=Cc1ccc(O)cc1', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[7*]=CC([8*])C=C', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=CC([8*])C=C', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
Cc1ncc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)s1 | {
"ESOL (logS)": -6.100974000000001,
"LogP": 2.645620000000001,
"Molecular Weight": 327.45700000000005,
"QED": 0.800195139965953
} | C17H21N5S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1ccc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c(C)c1 | {
"ESOL (logS)": -5.9883996,
"LogP": 2.66474,
"Molecular Weight": 307.3570000000001,
"QED": 0.7759107472341503
} | C17H17N5O | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCOC(=O)c1nc(O)c2cc3ccccc3nc2n1 | {
"ESOL (logS)": -3.825401,
"LogP": 2.0603,
"Molecular Weight": 269.26,
"QED": 0.5658465796292911
} | C14H11N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(O)c2cc3ccccc3nc2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(O)c2cc3ccccc3nc2n1', ['6', '14']]] |
COc1cccc(N(C(=O)c2ccc(-c3cccc(C)c3)s2)C2CC2)c1 | {
"ESOL (logS)": -9.086620000000003,
"LogP": 5.541320000000004,
"Molecular Weight": 363.48200000000014,
"QED": 0.5953862104410822
} | C22H21NO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1cccc(C)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5cncc5C4)cc3)sc2n1 | {
"ESOL (logS)": -7.754784200000003,
"LogP": 3.376120000000002,
"Molecular Weight": 432.55300000000017,
"QED": 0.5047157103975201
} | C23H24N6OS | ['[14*]c1sc2nc(C)ccc2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCn2cncc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCn2cncc2C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)ccc2c1N', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1C(C)NC(=O)CSc1n[nH]c(N)n1 | {
"ESOL (logS)": -6.4516998,
"LogP": 1.3649999999999998,
"Molecular Weight": 307.379,
"QED": 0.6959014916680802
} | C13H17N5O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
CC(C)N(Cc1csc(N)c1C(=O)c1ccc(Cl)cc1)C(C)C | {
"ESOL (logS)": -9.170778000000002,
"LogP": 4.8335000000000035,
"Molecular Weight": 350.9150000000001,
"QED": 0.7585095430686395
} | C18H23ClN2OS | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1csc(N)c1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1csc(N)c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1csc(N)c1[16*]', ['8', '16']]] |
CCCCN(CCCC)CCCN | {
"ESOL (logS)": -8.8668886,
"LogP": 2.2374,
"Molecular Weight": 186.34299999999993,
"QED": 0.5981543133705359
} | C11H26N2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCCN'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']]] |
CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -9.682577000000002,
"LogP": 4.9409000000000045,
"Molecular Weight": 422.55,
"QED": 0.610331749345536
} | C24H26N2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C(=O)C([8*])C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[1*]C(=O)C([8*])C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
CC1CN(CC(=O)Nc2ccccc2Cl)CC(C)O1 | {
"ESOL (logS)": -5.0534312,
"LogP": 2.3877000000000006,
"Molecular Weight": 282.771,
"QED": 0.9254905097410937
} | C14H19ClN2O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
CC[C@H](C)n1ncc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)c1C1CC1 | {
"ESOL (logS)": -8.381022400000003,
"LogP": 4.500300000000005,
"Molecular Weight": 355.45700000000016,
"QED": 0.7918842543276718
} | C21H26FN3O | ['[8*][C@@H](C)CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*][C@@H](C)CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12 | {
"ESOL (logS)": -12.614225200000003,
"LogP": 6.420920000000007,
"Molecular Weight": 397.5880000000001,
"QED": 0.3338459878557563
} | C23H31N3OS | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[4*]C(C)CC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']], ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1ccc([16*])c([16*])c1'... |
CCC[NH2+][C@@H](Cc1cccc(O)c1)[C@H]1C[NH+](C)CCN1C | {
"ESOL (logS)": -5.205823000000002,
"LogP": -0.8945999999999963,
"Molecular Weight": 293.45500000000004,
"QED": 0.6368211596377833
} | C17H31N3O+2 | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1cccc(O)c1', '[13*][C@H]1C[NH+](C)CCN1C'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[13*][C@H]1C[NH+](C)CCN1C', ['8', '13']], ['[4*][C@H]([8*])C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CCCc1cc(=O)oc2cc(OC(C)=O)c3c(c12)OC(C)(C)C=C3 | {
"ESOL (logS)": -6.194506800000002,
"LogP": 3.855000000000003,
"Molecular Weight": 328.36400000000003,
"QED": 0.48619968616556214
} | C19H20O5 | ['[8*]CCC', '[16*]c1cc2oc(=O)cc([16*])c2c2c1C=CC(C)(C)O2', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc2oc(=O)cc([16*])c2c2c1C=CC(C)(C)O2', ['3', '16']], ['[8*]CCC', '[16*]c1cc2oc(=O)cc([16*])c2c2c1C=CC(C)(C)O2', ['8', '16']]] |
O=C(COCC1CCCO1)Nc1cccc(Br)c1 | {
"ESOL (logS)": -6.8513258000000015,
"LogP": 2.5832000000000006,
"Molecular Weight": 314.17900000000003,
"QED": 0.908579331066489
} | C13H16BrNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CN1N=C(c2ccc(O)cc2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -4.818589400000001,
"LogP": 3.3122000000000016,
"Molecular Weight": 270.30699999999996,
"QED": 0.9083777379258294
} | C16H15FN2O | ['[13*]C1CC(c2ccc(O)cc2)=NN1C', '[16*]c1ccc(F)cc1'] | [['[13*]C1CC(c2ccc(O)cc2)=NN1C', '[16*]c1ccc(F)cc1', ['13', '16']]] |
C[Si](C)(OCCS(=O)(=O)[O-])C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O.[Na+] | {
"ESOL (logS)": -6.549136800000004,
"LogP": -1.9048999999999954,
"Molecular Weight": 546.6490000000002,
"QED": 0.21847940984322908
} | C18H23NaO10S3Si | ['[3*]O[Si](C)(C)C1([13*])S(=O)(=O)OCCOS1(=O)=O', '[4*]CCS(=O)(=O)[O-]', '[8*]C[8*]', '[16*]c1cccc2ccccc12', '[Na+]'] | [['[3*]O[Si](C)(C)C1([13*])S(=O)(=O)OCCOS1(=O)=O', '[4*]CCS(=O)(=O)[O-]', ['3', '4']], ['[8*]C[8*]', '[3*]O[Si](C)(C)C1([13*])S(=O)(=O)OCCOS1(=O)=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CC1CC1CNC(=O)NCc1cn2cc(Cl)ccc2n1 | {
"ESOL (logS)": -5.824201,
"LogP": 2.4429,
"Molecular Weight": 292.77000000000004,
"QED": 0.9092019879597493
} | C14H17ClN4O | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1 | {
"ESOL (logS)": -6.875066600000002,
"LogP": 3.9284000000000034,
"Molecular Weight": 279.3829999999999,
"QED": 0.9024174521783601
} | C19H21NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
CN(C)C(=O)CCNC(=O)Cc1ccc(F)c(Br)c1 | {
"ESOL (logS)": -6.482222999999999,
"LogP": 1.7252,
"Molecular Weight": 331.18499999999995,
"QED": 0.8932953290789316
} | C13H16BrFN2O2 | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
O=C(CSc1nc(-c2cccnc2)n[nH]1)N1CCC1 | {
"ESOL (logS)": -4.861482400000001,
"LogP": 1.1911,
"Molecular Weight": 275.3370000000001,
"QED": 0.8483609184426829
} | C12H13N5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', '[5*]N1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
C/C(=C\c1csc(C)n1)[C@@H]1CC(O)C(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | {
"ESOL (logS)": -5.550768800000002,
"LogP": 3.0418200000000013,
"Molecular Weight": 511.6810000000003,
"QED": 0.4448085266840457
} | C26H41NO7S | ['[7*]=C(C)[C@@H]1CC(O)C(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1'] | [['[7*]=C(C)[C@@H]1CC(O)C(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1', ['7', '7']]] |
CCNC(=O)c1ccccc1NC(=O)CC1CCCC1 | {
"ESOL (logS)": -6.8387698000000015,
"LogP": 2.9551000000000016,
"Molecular Weight": 274.36400000000003,
"QED": 0.8669362329811697
} | C16H22N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COC(=O)c1cccc(CC(=O)Oc2c(C)nn(C)c2C)c1 | {
"ESOL (logS)": -5.5205792,
"LogP": 1.9716399999999998,
"Molecular Weight": 302.33000000000004,
"QED": 0.8075736855711945
} | C16H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c(C)nn(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c(Br)c(Br)c1OC | {
"ESOL (logS)": -11.523173600000002,
"LogP": 6.560800000000002,
"Molecular Weight": 576.1080000000001,
"QED": 0.26707633027900185
} | C18H14Br3N3O2S | ['[3*]OC', '[14*]c1csc(N/N=C/c2cc([16*])c([16*])c(Br)c2Br)n1', '[16*]c1ccc(Br)cc1', '[3*]OC'] | [['[3*]OC', '[14*]c1csc(N/N=C/c2cc([16*])c([16*])c(Br)c2Br)n1', ['3', '16']], ['[3*]OC', '[14*]c1csc(N/N=C/c2cc([16*])c([16*])c(Br)c2Br)n1', ['3', '16']], ['[14*]c1csc(N/N=C/c2cc([16*])c([16*])c(Br)c2Br)n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C(Nc1cccc(NC(=O)C2CCOC2)c1)c1ccccc1Br | {
"ESOL (logS)": -7.199475800000001,
"LogP": 3.6764000000000028,
"Molecular Weight": 389.24899999999997,
"QED": 0.8386375437756097
} | C18H17BrN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1', '[16*]c1ccccc1Br'] | [['[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', '[15*]C1CCOC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
O=C(CSC1CCCCC1)NC1CCCC1 | {
"ESOL (logS)": -6.058673000000001,
"LogP": 3.111100000000002,
"Molecular Weight": 241.39999999999992,
"QED": 0.8191379216300607
} | C13H23NOS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
CC[C@@H](C)C[NH+](CC)CCC(C)=O | {
"ESOL (logS)": -6.620509799999999,
"LogP": 0.9163999999999999,
"Molecular Weight": 186.31899999999996,
"QED": 0.6270365776267746
} | C11H24NO+ | ['[4*]C[C@H](C)CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]CCC(C)=O'] | [['[4*]C[C@H](C)CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CCC(C)=O', '[5*][NH+]([5*])[5*]', ['4', '5']]] |
CCCCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O | {
"ESOL (logS)": -14.324470800000002,
"LogP": 4.894200000000005,
"Molecular Weight": 340.504,
"QED": 0.29440314774794424
} | C20H36O4 | ['[7*]=CCCCCCCCCCCCCC', '[7*]=C1C(=O)O[C@@]([13*])(C)[C@@H]1O', '[3*]OC'] | [['[3*]OC', '[7*]=C1C(=O)O[C@@]([13*])(C)[C@@H]1O', ['3', '4']], ['[7*]=CCCCCCCCCCCCCC', '[7*]=C1C(=O)O[C@@]([13*])(C)[C@@H]1O', ['7', '7']]] |
COc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2Cc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -8.066732800000004,
"LogP": 3.5249000000000024,
"Molecular Weight": 446.45900000000023,
"QED": 0.6454931982921752
} | C25H22N2O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1c2ccccc2OCC(=O)N1[10*]', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C1c2ccccc2OCC(=O)N1[10*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[1*]C(=O)C1c2ccccc2OCC(=O)N1[10*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Oc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccccc2)cc1 | {
"ESOL (logS)": -7.5752944000000015,
"LogP": 4.986500000000003,
"Molecular Weight": 327.38700000000006,
"QED": 0.3652906232017101
} | C21H17N3O | ['[16*]c1ccc(O)cc1', '[14*]c1[nH]c2ccccc2c1/C=N/Nc1ccccc1'] | [['[14*]c1[nH]c2ccccc2c1/C=N/Nc1ccccc1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
Cc1c(C(=O)Nc2ccc(C#N)cc2)nnn1Cc1ccccc1 | {
"ESOL (logS)": -6.109626400000001,
"LogP": 2.758800000000001,
"Molecular Weight": 317.352,
"QED": 0.8016870129710518
} | C18H15N5O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(c1)C=C(c1nc(COc3ccccc3)no1)CO2 | {
"ESOL (logS)": -7.4911774000000015,
"LogP": 3.590200000000003,
"Molecular Weight": 336.34700000000004,
"QED": 0.7092143001868199
} | C19H16N2O4 | ['[3*]OC', '[14*]c1noc(C2=Cc3cc([16*])ccc3OC2)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1noc(C2=Cc3cc([16*])ccc3OC2)n1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc(C2=Cc3cc([16*])ccc3OC2)n1', ['8', '14']]] |
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc(O)c(O)c1)C1=C(COC1=O)N3 | {
"ESOL (logS)": -8.972558600000005,
"LogP": 4.806900000000006,
"Molecular Weight": 515.5180000000003,
"QED": 0.1956797863209369
} | C29H25NO8 | ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1ccc(O)c(O)c1)C1=C(COC1=O)N3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1ccc(O)c(O)c1)C1=C(COC1=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1ccc(O)c(O)c1)C1=C(COC1=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1ccc(O)c(O)c1)C1=C(COC1=O)N3', ['3', '16']]... |
C#CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | {
"ESOL (logS)": -11.993789800000004,
"LogP": 3.7710000000000026,
"Molecular Weight": 317.4290000000001,
"QED": 0.48230641859110474
} | C19H27NO3 | ['[1*]C(=O)CCCCCCCCC#C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCCCCCCCC#C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
COc1ccc2[nH]c(SCC3CCCCC3)nc2c1 | {
"ESOL (logS)": -6.923368000000002,
"LogP": 4.243900000000003,
"Molecular Weight": 276.4049999999999,
"QED": 0.8485646956574328
} | C15H20N2OS | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['11', '14']]] |
CC(=O)Nc1ccc(/N=N\c2cccc(OC[C@@H](O)CNC(C)C)c2)cc1 | {
"ESOL (logS)": -10.595611600000002,
"LogP": 3.7981000000000016,
"Molecular Weight": 370.4530000000001,
"QED": 0.5851790632418541
} | C20H26N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(/N=N\\c2cccc([16*])c2)cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/N=N\\c2cccc([16*])c2)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(/N=N\\c2cccc([16*])c2)cc1', ['5', '16']]] |
CC(=O)Nc1cccc(C(=O)NC2(c3ccc(F)cc3)CCC2)c1 | {
"ESOL (logS)": -6.823279200000002,
"LogP": 3.593300000000002,
"Molecular Weight": 326.3710000000001,
"QED": 0.9018430501402185
} | C19H19FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
NC(=O)NC(=O)c1cccc(NC(=O)CBr)c1 | {
"ESOL (logS)": -4.0466494,
"LogP": 0.8284999999999998,
"Molecular Weight": 300.11199999999997,
"QED": 0.7204677350297146
} | C10H10BrN3O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CBr'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CBr', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O | {
"ESOL (logS)": -16.146058200000006,
"LogP": 5.314400000000006,
"Molecular Weight": 612.9010000000002,
"QED": 0.24422539356668324
} | C35H54N3O4S+ | ['[8*]CCCC', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc([16*])cc2)[C@H]1O', '[8*]CCCC', '[5*]N(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*][N+]12CCN(CC1)CC2'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc([16*])cc2)[C@H]1O', ['3', '16']], ['[4*]CCC[4*]', '[5*][N+]12CCN(CC1)CC2', ['4', '5']], ['[5*]N(C)C', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc([16*])cc2)[C@H]1O', ['5', '16']], ['[8*]CCCC', '[15*]C1... |
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(CO)CC7)nc56)(CC3)OC4)nc2N1 | {
"ESOL (logS)": -12.116195000000001,
"LogP": 3.4503000000000013,
"Molecular Weight": 563.6300000000002,
"QED": 0.339862631977839
} | C30H34FN5O5 | ['[14*]c1ccc2c(n1)NC(=O)CO2', '[4*]C[8*]', '[5*]N[5*]', '[15*]C12CCC([15*])(CC1)OC2', '[8*]CC[8*]', '[14*]c1ccc2ncc(F)c([16*])c2n1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2ncc(F)c([16*])c2n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CCC([15*])(CC1)OC2', ['5', '15']], ['[8*]CC[8*]', '[15*]C12CCC([15*])(CC1)OC2', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', ['8', '14']], ['[4... |
C#CC(CC)(CC)NC(=O)Nc1ccc(OC)cc1OC | {
"ESOL (logS)": -7.651149600000001,
"LogP": 3.0173000000000014,
"Molecular Weight": 290.36300000000006,
"QED": 0.7917349788300314
} | C16H22N2O3 | ['[4*]C(C#C)(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C#C)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 | {
"ESOL (logS)": -11.825913600000003,
"LogP": 4.514300000000004,
"Molecular Weight": 453.5330000000002,
"QED": 0.48504543464881306
} | C26H29F2N3O2 | ['[6*]C(N)=O', '[15*]C1COc2c(F)ccc([16*])c2C1', '[5*]N([5*])[5*]', '[4*]CCCC[8*]', '[9*]n1ccc2ccc(F)cc21', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]CCCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1COc2c(F)ccc([16*])c2C1', ['5', '15']], ['[6*]C(N)=O', '[15*]C1COc2c(F)ccc([16*])c2C1', ['6', '16']], ['[4*]CCCC[8*]', '[9*]n1ccc2ccc(F)cc21', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCCCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1 | {
"ESOL (logS)": -7.892863800000001,
"LogP": 3.466380000000001,
"Molecular Weight": 294.3620000000001,
"QED": 0.7541867312874567
} | C16H18N6 | ['[8*]C(CC#N)CCCC', '[9*]n1cc([16*])cn1', '[14*]c1ncnc2[nH]ccc12'] | [['[8*]C(CC#N)CCCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1ncnc2[nH]ccc12', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -6.406446000000001,
"LogP": 2.9796000000000005,
"Molecular Weight": 342.79,
"QED": 0.7904523863284184
} | C16H15ClN6O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN1CCc2nc3cc(C)cc(C)c3c(C#N)c2C1 | {
"ESOL (logS)": -3.9810636000000015,
"LogP": 3.101320000000002,
"Molecular Weight": 265.36,
"QED": 0.7951182340668317
} | C17H19N3 | ['[4*]CC', '[5*]N1CCc2nc3cc(C)cc(C)c3c(C#N)c2C1'] | [['[4*]CC', '[5*]N1CCc2nc3cc(C)cc(C)c3c(C#N)c2C1', ['4', '5']]] |
COC(CCC(C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)(C)OC | {
"ESOL (logS)": -12.779871800000004,
"LogP": 4.686900000000005,
"Molecular Weight": 340.50400000000013,
"QED": 0.3109299961011108
} | C20H36O4 | ['[3*]OC', '[4*]C(CCC(C)CC=[7*])C([4*])(C)C', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C(CCC(C)CC=[7*])C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[4*]C(CCC(C)CC=[7*])C([4*])(C)C', ['3', '4']], ['[4*]C(CCC(C)CC=[7*])C([4*])(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', ['7', '7... |
O=C(NCC1CCCO1)Nc1cccc(Cl)c1F | {
"ESOL (logS)": -5.2379314,
"LogP": 2.7796000000000003,
"Molecular Weight": 272.70700000000005,
"QED": 0.888901424681624
} | C12H14ClFN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F'] | [['[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']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1Cc2cc(C(C)(C)C)sc2C1=O | {
"ESOL (logS)": -8.353592600000002,
"LogP": 4.650220000000004,
"Molecular Weight": 529.6700000000002,
"QED": 0.39934609635343876
} | C28H31N7O2S | ['[16*]c1cccc([16*])c1C', '[14*]c1cc([16*])c(=O)[nH]n1', '[5*]N[5*]', '[14*]c1cc2n(n1)CCN(C)C2', '[10*]N1Cc2cc([14*])sc2C1=O', '[8*]C(C)(C)C'] | [['[5*]N[5*]', '[14*]c1cc2n(n1)CCN(C)C2', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)[nH]n1', ['5', '16']], ['[8*]C(C)(C)C', '[10*]N1Cc2cc([14*])sc2C1=O', ['8', '14']], ['[10*]N1Cc2cc([14*])sc2C1=O', '[16*]c1cccc([16*])c1C', ['10', '16']], ['[14*]c1cc([16*])c(=O)[nH]n1', '[16*]c1cccc([16*])c1C', ['14', '16']]] |
Nc1c(-c2cccnc2)nc2sc3c(n12)CCCC3 | {
"ESOL (logS)": -3.699082200000001,
"LogP": 2.918800000000002,
"Molecular Weight": 270.361,
"QED": 0.7393774053146607
} | C14H14N4S | ['[14*]c1nc2sc3c(n2c1N)CCCC3', '[16*]c1cccnc1'] | [['[14*]c1nc2sc3c(n2c1N)CCCC3', '[16*]c1cccnc1', ['14', '16']]] |
O=C(Nc1ccc(C(CO)CO)cc1)c1cc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -7.195081600000002,
"LogP": 3.141800000000001,
"Molecular Weight": 344.79800000000006,
"QED": 0.5733175894350504
} | C18H17ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(CO)CO', '[14*]c1cc2cc(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', ['6', '14']], ['[8*]C(CO)CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O | {
"ESOL (logS)": -4.448839600000001,
"LogP": 2.1603000000000003,
"Molecular Weight": 338.3630000000001,
"QED": 0.6194003938744538
} | C19H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O', ['6', '15']]] |
O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1ccccc1 | {
"ESOL (logS)": -6.076303200000001,
"LogP": 3.8477000000000015,
"Molecular Weight": 331.331,
"QED": 0.5567459566667543
} | C19H13N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[14*]c1nc2cnccc2o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nc2cnccc2o1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
COc1ccc([C@@H](CNC(=O)c2cc(OC)ccc2Br)[NH+](C)C)cc1 | {
"ESOL (logS)": -8.5331562,
"LogP": 2.0818999999999996,
"Molecular Weight": 408.31600000000003,
"QED": 0.7379943054019013
} | C19H24BrN2O3+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', '[3*]OC', '[5*][NH+](C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[4*]C[C@@H]([4*])[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']], ['[4*... |
O=C(NC(c1ccccn1)C(F)(F)F)c1cccc2nccnc12 | {
"ESOL (logS)": -5.716833000000001,
"LogP": 3.058200000000001,
"Molecular Weight": 332.285,
"QED": 0.8003345210345028
} | C16H11F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[14*]c1ccccn1', '[16*]c1cccc2nccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2nccnc12', ['6', '16']], ['[4*]C([8*])C(F)(F)F', '[14*]c1ccccn1', ['8', '14']]] |
C[n+]1cccc2ccc3cccnc3c21.[I-] | {
"ESOL (logS)": -1.2777187999999995,
"LogP": -0.7835000000000005,
"Molecular Weight": 322.149,
"QED": 0.301373093056305
} | C13H11IN2 | ['C[n+]1cccc2ccc3cccnc3c21', '[I-]'] | [] |
COC(=O)c1cccc(CCNC(=O)NCc2ncnn2C)c1 | {
"ESOL (logS)": -6.125031799999999,
"LogP": 0.6435999999999994,
"Molecular Weight": 317.349,
"QED": 0.7621046918085811
} | C15H19N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncnn1C'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[4*]CC... |
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 | {
"ESOL (logS)": -8.405837000000002,
"LogP": 2.854700000000001,
"Molecular Weight": 362.4800000000001,
"QED": 0.442188972628457
} | C16H18N4O2S2 | ['[4*][C@H](CC)CO', '[5*]N[5*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*][C@H](CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', ['11', '14']]] |
COc1cccc(OC)c1Oc1ccc(N)cc1C | {
"ESOL (logS)": -6.211324600000001,
"LogP": 3.3867200000000013,
"Molecular Weight": 259.305,
"QED": 0.8550312323647992
} | C15H17NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc(N)cc1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1C', ['3', '16']]] |
Cc1ccc(N)c(OCc2ccc(C(N)=O)cc2)c1 | {
"ESOL (logS)": -5.4798165999999995,
"LogP": 2.25512,
"Molecular Weight": 256.305,
"QED": 0.8234224177741597
} | C15H16N2O2 | ['[16*]c1cc(C)ccc1N', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1N', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
OC(c1cccc(CN2CCCCC2)c1)c1nc(-c2cccc3ccccc23)c[nH]1 | {
"ESOL (logS)": -9.012061400000004,
"LogP": 5.297500000000005,
"Molecular Weight": 397.522,
"QED": 0.4805693113503868
} | C26H27N3O | ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCCC1', '[14*]c1c[nH]c([14*])n1', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C([8*])O', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
COc1ccc(CN(Cc2ccccn2)C(=O)C2CCOC2)cc1 | {
"ESOL (logS)": -7.712620200000001,
"LogP": 2.655500000000001,
"Molecular Weight": 326.39600000000013,
"QED": 0.8187959642243184
} | C19H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1... |
Cc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nc(C(=O)NC3CC3)cc12 | {
"ESOL (logS)": -10.786232600000004,
"LogP": 5.311740000000005,
"Molecular Weight": 443.52200000000016,
"QED": 0.42107168859192395
} | C27H26FN3O2 | ['[9*]n1c(C)c(C)c2cc([14*])nc([14*])c21', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)c(C)c2cc([14*])nc([14*])c21', ['3', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([14*])nc([14*])c21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([14*])nc([14*])c2... |
OCCNc1nc(-c2ccnc(NC3CCCCC3)c2)cc2cnccc12 | {
"ESOL (logS)": -8.359061,
"LogP": 3.840600000000003,
"Molecular Weight": 363.4650000000001,
"QED": 0.617127608048858
} | C21H25N5O | ['[4*]CCO', '[5*]N[5*]', '[14*]c1cc2cnccc2c([14*])n1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2cnccc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1cc2cnccc2c([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CCC(OC)C(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -5.7822008,
"LogP": 1.4583999999999995,
"Molecular Weight": 277.324,
"QED": 0.772871515773234
} | C14H19N3O3 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['8', '16']]] |
OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -4.535931399999999,
"LogP": 0.5322999999999996,
"Molecular Weight": 332.35200000000003,
"QED": 0.6519036404268984
} | C18H20O6 | ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['8', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccco1 | {
"ESOL (logS)": -9.753990800000002,
"LogP": 4.503700000000004,
"Molecular Weight": 380.42900000000003,
"QED": 0.26159976439848226
} | C19H16N4O3S | ['[8*]CC=C', '[7*]=C/C=N/N=c1\\scc([14*])n1[9*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[7*]=Cc1ccco1'] | [['[7*]=C/C=N/N=c1\\scc([14*])n1[9*]', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]CC=C', '[7*]=C/C=N/N=c1\\scc([14*])n1[9*]', ['8', '9']], ['[7*]=C/C=N/N=c1\\scc([14*])n1[9*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
Fc1cccc(CSc2ccc(-c3cccs3)nn2)c1 | {
"ESOL (logS)": -7.331868800000001,
"LogP": 4.6365000000000025,
"Molecular Weight": 302.399,
"QED": 0.6567721562567317
} | C15H11FN2S2 | ['[16*]c1cccc(F)c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Cn1cccc1C(=O)c1ccccc1)NC1CC1 | {
"ESOL (logS)": -6.1981102,
"LogP": 1.9977,
"Molecular Weight": 268.31600000000003,
"QED": 0.8431714575584563
} | C16H16N2O2 | ['[1*]C(=O)C[8*]', '[9*]n1cccc1[14*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccc1[14*]', ['8', '9']]] |
Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2 | {
"ESOL (logS)": -5.797841200000002,
"LogP": 3.362420000000002,
"Molecular Weight": 303.7930000000002,
"QED": 0.9448179651456394
} | C16H18ClN3O | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)CCCC2', ['8', '9']]] |
Cc1cn([C@H]2C=C[C@@H](COC(=O)CN(C)C)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -4.5539510000000005,
"LogP": -0.596579999999999,
"Molecular Weight": 309.322,
"QED": 0.5766965908654492
} | C14H19N3O5 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '13']]] |
COC(=O)C1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1 | {
"ESOL (logS)": -12.080951600000004,
"LogP": 0.4018000000000048,
"Molecular Weight": 509.6480000000004,
"QED": 0.1767703468642244
} | C25H43N5O6 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)... |
Cn1c(SCC(=O)NCCc2ccccc2)nnc1C1CCCCC1 | {
"ESOL (logS)": -8.934462200000002,
"LogP": 3.3138000000000023,
"Molecular Weight": 358.51100000000025,
"QED": 0.7715615221121094
} | C19H26N4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CCCCC1', ['14', '15']]] |
O=C(CCC(=O)Nc1nc2c(s1)CCCC2)NCCCCNc1c2c(nc3ccccc13)CCCC2 | {
"ESOL (logS)": -13.042208600000006,
"LogP": 5.176100000000004,
"Molecular Weight": 505.68800000000044,
"QED": 0.33023106329416524
} | C28H35N5O2S | ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']]] |
Cc1cc(C(=O)NCc2ccnc(N(C)C)c2)no1 | {
"ESOL (logS)": -4.883474,
"LogP": 1.3740199999999998,
"Molecular Weight": 260.297,
"QED": 0.8986829059952961
} | C13H16N4O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C/C(=O)c4ccccc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -13.302380800000002,
"LogP": 3.432800000000002,
"Molecular Weight": 658.6640000000002,
"QED": 0.09984660523853889
} | C34H34N4O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[7*]=Cc1cn([9*])c2ccccc12', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
COc1ccc(C(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 | {
"ESOL (logS)": -5.9617158,
"LogP": 2.461900000000001,
"Molecular Weight": 302.374,
"QED": 0.8692351948308332
} | C17H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cn2c(CN(C)C(=O)Nc3cccc(F)c3)c(C)nc2s1 | {
"ESOL (logS)": -6.194758000000002,
"LogP": 3.815640000000003,
"Molecular Weight": 332.4040000000001,
"QED": 0.7926089815897411
} | C16H17FN4OS | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']]] |
COc1ccc(CN(C)C(=O)c2ccc(F)cc2Cl)cc1F | {
"ESOL (logS)": -7.1439704000000015,
"LogP": 3.8990000000000027,
"Molecular Weight": 325.742,
"QED": 0.8529623244631336
} | C16H14ClF2NO2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CS(=O)(=O)N1CCN(Cc2ccc(F)c(N)c2)CC1 | {
"ESOL (logS)": -3.8172449999999998,
"LogP": 0.48509999999999975,
"Molecular Weight": 287.36000000000007,
"QED": 0.8214948857405143
} | C12H18FN3O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)c(N)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)c(N)c1', ['8', '16']]] |
Cc1nnc2n1CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2 | {
"ESOL (logS)": -5.242689,
"LogP": 1.3790199999999995,
"Molecular Weight": 328.3720000000001,
"QED": 0.9172227696337841
} | C17H20N4O3 | ['[15*]C1CCc2nnc(C)n2C1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -7.204564599999999,
"LogP": 1.0740999999999994,
"Molecular Weight": 328.36800000000005,
"QED": 0.6072583233428841
} | C18H20N2O4 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(CNc2nccn(CC(C)C)c2=O)cs1 | {
"ESOL (logS)": -6.2380438,
"LogP": 2.27632,
"Molecular Weight": 278.381,
"QED": 0.9112114067319163
} | C13H18N4OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', '[8*]CC(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[8*]CC(C)C', '[9*]n1ccnc([14*])c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -17.679201000000003,
"LogP": 5.5796000000000054,
"Molecular Weight": 615.8150000000002,
"QED": 0.17819468517476722
} | C37H49N3O5 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1... |
COc1cc(OC)c(-c2cn3ccc(N[C@@H]4C[C@@H]5CC[C@](C)(C4)N5CC(C)(C)C)cc3n2)cc1Cl | {
"ESOL (logS)": -11.004616600000006,
"LogP": 6.515400000000007,
"Molecular Weight": 497.0830000000004,
"QED": 0.42092124703090866
} | C28H37ClN4O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[5*]N[5*]', '[5*]N1[C@H]2CC[C@]1(C)C[C@H]([15*])C2', '[4*]CC(C)(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC(C)(C)C', '[5*]N1[C@H]2CC[C@]1(C)C[C@H]([15*])C2', ['4', '5']], ['[5*]N[5*]', '[14*]c1cn2ccc([16*])cc2n1', ['5', '16']], ['[5*]N[5*]', '[5*]N1[C@H]2CC[C@]1(C)C[C@H]([15*])C2', ['5', '15']], ['[14... |
COc1ccc(Cl)c2c1CCC(CN1CCC(O)(c3ccc(Cl)cc3)CC1)=C2.O=S(=O)(O)O | {
"ESOL (logS)": -8.411258600000004,
"LogP": 4.662400000000004,
"Molecular Weight": 516.4430000000001,
"QED": 0.5076285340822029
} | C23H27Cl2NO6S | ['[3*]OC', '[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', 'O=S(=O)(O)O'] | [['[3*]OC', '[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', ['3', '16']], ['[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C1C[C@@H](c2ccccc2)Oc2cc(F)ccc21 | {
"ESOL (logS)": -4.175229800000001,
"LogP": 3.5322000000000022,
"Molecular Weight": 242.24899999999997,
"QED": 0.7642190401675502
} | C15H11FO2 | ['[13*][C@@H]1CC(=O)c2ccc(F)cc2O1', '[16*]c1ccccc1'] | [['[13*][C@@H]1CC(=O)c2ccc(F)cc2O1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc2ncc(C(=O)Nc3ccc(Cn4ccnc4C)cc3)n2c1 | {
"ESOL (logS)": -6.717908400000002,
"LogP": 3.448240000000002,
"Molecular Weight": 345.40600000000006,
"QED": 0.616049626215392
} | C20H19N5O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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