smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1 | {
"ESOL (logS)": -7.689281600000002,
"LogP": 3.809140000000003,
"Molecular Weight": 335.40700000000004,
"QED": 0.7712372142629554
} | C20H21N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C(C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 | {
"ESOL (logS)": -8.1033284,
"LogP": 2.0087,
"Molecular Weight": 346.42700000000013,
"QED": 0.7670865380119873
} | C19H26N2O4 | ['[4*]CC(=C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
COc1ccccc1CNC(C(=O)NC1CC1)c1ccc(F)cc1 | {
"ESOL (logS)": -8.580593400000001,
"LogP": 2.9438000000000013,
"Molecular Weight": 328.387,
"QED": 0.8215148857887637
} | C19H21FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F... |
CCOc1cc(Br)cc2sc(NC)nc12 | {
"ESOL (logS)": -5.715024400000001,
"LogP": 3.499200000000002,
"Molecular Weight": 287.182,
"QED": 0.9378046279562054
} | C10H11BrN2OS | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2c([16*])cc(Br)cc2s1', '[5*]NC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cc(Br)cc2s1', ['3', '16']], ['[5*]NC', '[14*]c1nc2c([16*])cc(Br)cc2s1', ['5', '14']]] |
Cc1cc(C)cc(Nc2nc(C)nc3onc(C)c23)c1 | {
"ESOL (logS)": -4.852484400000002,
"LogP": 3.595080000000002,
"Molecular Weight": 268.31999999999994,
"QED": 0.7690054352685977
} | C15H16N4O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12'] | [['[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CN(C)CCNc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 | {
"ESOL (logS)": -7.283861600000002,
"LogP": 3.296400000000001,
"Molecular Weight": 343.4080000000001,
"QED": 0.43695301951371207
} | C17H17N3O3S | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12', ['5', '16']]] |
CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC=S)CC1 | {
"ESOL (logS)": -9.020667200000002,
"LogP": 3.9795000000000034,
"Molecular Weight": 283.48100000000005,
"QED": 0.5473806250747048
} | C16H29NOS | ['[15*][C@@H]1CC=C(C)CC1', '[4*]C(C)(C)CCC[C@]([8*])(C)O', '[5*]NC=S'] | [['[4*]C(C)(C)CCC[C@]([8*])(C)O', '[5*]NC=S', ['4', '5']], ['[4*]C(C)(C)CCC[C@]([8*])(C)O', '[15*][C@@H]1CC=C(C)CC1', ['8', '15']]] |
CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -7.927629000000001,
"LogP": 3.8953000000000024,
"Molecular Weight": 354.4500000000001,
"QED": 0.8857621945348669
} | C21H26N2O3 | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C... |
O=c1[nH]c2ccccc2c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCN(CC3CC3)CC2)CC1 | {
"ESOL (logS)": -7.067931000000002,
"LogP": 2.0504,
"Molecular Weight": 424.54500000000036,
"QED": 0.7969340616552293
} | C24H32N4O3 | ['[9*]n1c(=O)[nH]c2ccccc2c1=O', '[8*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '... |
COc1cccc(C(=O)NCC(C)(C)C(N)=O)c1F | {
"ESOL (logS)": -5.551013599999999,
"LogP": 1.0755999999999997,
"Molecular Weight": 268.28799999999995,
"QED": 0.8379014165238967
} | C13H17FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CC(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccc(Br)cc2C1=O | {
"ESOL (logS)": -4.749788000000001,
"LogP": 4.183200000000001,
"Molecular Weight": 420.06000000000006,
"QED": 0.6293670570153702
} | C16H8Br2N2O2 | ['[7*]=C1C(=O)Nc2ccc(Br)cc21', '[7*]=C1Nc2ccc(Br)cc2C1=O'] | [['[7*]=C1C(=O)Nc2ccc(Br)cc21', '[7*]=C1Nc2ccc(Br)cc2C1=O', ['7', '7']]] |
O=C(/C=C/c1cc(=O)n(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.507700600000003,
"LogP": 4.854700000000004,
"Molecular Weight": 392.4580000000001,
"QED": 0.3479744402541903
} | C26H20N2O2 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(=O)n([9*])nc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(=O)n([9*])nc1[14*]', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cc(=O)n([9*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc1cc(=O)n([9*])nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C1CCN(CCOc2c(Cl)cccc2Cl)CC1 | {
"ESOL (logS)": -6.302051800000001,
"LogP": 3.0371000000000015,
"Molecular Weight": 288.1740000000001,
"QED": 0.8525550827129634
} | C13H15Cl2NO2 | ['[5*]N1CCC(=O)CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC(=O)CC1', ['4', '5']]] |
CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1 | {
"ESOL (logS)": -6.899202000000001,
"LogP": 2.748920000000001,
"Molecular Weight": 326.35200000000003,
"QED": 0.8275246761603503
} | C18H18N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
CCSc1nnc(NC(=O)c2n[nH]c(=O)c3ccccc23)s1 | {
"ESOL (logS)": -5.620574599999999,
"LogP": 2.1388999999999996,
"Molecular Weight": 333.398,
"QED": 0.5602431669343494
} | C13H11N5O2S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCOc1ccc(NC(=O)NCc2ncoc2C)cc1F | {
"ESOL (logS)": -6.753235200000001,
"LogP": 2.8425200000000013,
"Molecular Weight": 293.298,
"QED": 0.8883955855159616
} | C14H16FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncoc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncoc1C', ['8', '14']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.450816400000004,
"LogP": 8.386200000000006,
"Molecular Weight": 543.7920000000003,
"QED": 0.3070313363866641
} | C36H49NO3 | ['[7*]=C1C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O', '[6*]C(=O)O', '[7*]=Cc1cccnc1'] | [['[6*]C(=O)O', '[7*]=C1C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O', ['6', '15']], ['[7*]=C1C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O', '[7*]=Cc1cccnc1', ['7', '7']]] |
C=CCC/C=C/C(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1 | {
"ESOL (logS)": -10.7364674,
"LogP": 2.5981000000000005,
"Molecular Weight": 374.46200000000005,
"QED": 0.37356679458057634
} | C19H22N2O4S | ['[7*]=CCCC=C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCC=C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8... |
Cc1noc(C)c1CN1CCC[NH2+][C@H](C(C)C)C1 | {
"ESOL (logS)": -4.0444066,
"LogP": 1.0851400000000004,
"Molecular Weight": 252.38199999999995,
"QED": 0.8755573230629632
} | C14H26N3O+ | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CCC[NH2+][C@H]([13*])C1', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N1CCC[NH2+][C@H]([13*])C1', ['4', '5']], ['[8*]C(C)C', '[5*]N1CCC[NH2+][C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS | {
"ESOL (logS)": -7.456835000000001,
"LogP": -0.9114999999999984,
"Molecular Weight": 353.40000000000003,
"QED": 0.3658258807264469
} | C15H19N3O5S | ['[4*][C@@H](CC(=O)O)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CS'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CS', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(=O)O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.030164400000001,
"LogP": 2.537700000000001,
"Molecular Weight": 316.357,
"QED": 0.5256001661423997
} | C17H20N2O4 | ['[15*][C@@H]1[C@H]2CCO[C@@H]2C1(C)C', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1[C@H]2CCO[C@@H]2C1(C)C', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
Cc1ccc(C)c(OC(=O)CCNC(=O)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.810001400000001,
"LogP": 2.957840000000002,
"Molecular Weight": 311.381,
"QED": 0.6589710060882451
} | C19H21NO3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCn1nc(C)c(CCC(=O)N2CCCCC2C)c1C | {
"ESOL (logS)": -7.038732800000002,
"LogP": 3.019540000000002,
"Molecular Weight": 289.423,
"QED": 0.7815053469353872
} | C17H27N3O | ['[8*]CC=C', '[9*]n1nc(C)c([16*])c1C', '[1*]C(=O)CC[8*]', '[5*]N1CCCCC1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1C', ['1', '5']], ['[8*]CC=C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1 | {
"ESOL (logS)": -2.7287226,
"LogP": 0.5588,
"Molecular Weight": 234.303,
"QED": 0.7330570750242128
} | C12H18N4O | ['[5*]N1C=CC(C)=C2C(=O)NC(N)N=C21', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N1C=CC(C)=C2C(=O)NC(N)N=C21', ['4', '5']]] |
CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -9.476047600000001,
"LogP": 4.343820000000004,
"Molecular Weight": 460.5550000000002,
"QED": 0.46375554762145643
} | C26H24N2O4S | ['[8*]CC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2ccccc21', ['8', '16']]] |
CCN(CC)C(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12 | {
"ESOL (logS)": -5.794800600000002,
"LogP": 3.168000000000002,
"Molecular Weight": 312.41300000000007,
"QED": 0.8605505259674089
} | C19H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC1=C(C)C(=O)CCN12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC1=C(C)C(=O)CCN12', ['6', '16']]] |
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -6.3800710000000045,
"LogP": -2.0647599999999953,
"Molecular Weight": 524.9790000000003,
"QED": 0.2698654854514823
} | C23H25ClN2O8S | ['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', ['16', '16']]] |
COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC(F)(F)F)cc1 | {
"ESOL (logS)": -13.286808200000005,
"LogP": 5.212100000000006,
"Molecular Weight": 509.54600000000016,
"QED": 0.1894914064453891
} | C25H26F3NO5S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[6*]C(=O)CC(C)C', '[16*]c1ccc([16*])cc1', '[11*]SC(F)(F)F'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)CC(C)C', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['6', '15']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[11*]SC(F)(F)F', '[16*]c1ccc([16*])cc1', [... |
O=C(COc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1 | {
"ESOL (logS)": -8.8566614,
"LogP": 2.9700000000000006,
"Molecular Weight": 380.8970000000002,
"QED": 0.8019091313804305
} | C18H21ClN2O3S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C | {
"ESOL (logS)": -6.512386800000002,
"LogP": 3.5064400000000013,
"Molecular Weight": 274.408,
"QED": 0.9109962827378179
} | C17H26N2O | ['[4*]CCC', '[5*]N1CCCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N1CCCC[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']]] |
COc1ccc(CC(=O)NC(C)c2nc3ccccc3o2)cc1 | {
"ESOL (logS)": -7.185657600000002,
"LogP": 3.256300000000002,
"Molecular Weight": 310.35300000000007,
"QED": 0.785387878874818
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1Nc2ccc(F)cc2NC2CCOCCC12 | {
"ESOL (logS)": -2.3121795999999994,
"LogP": 1.9848999999999999,
"Molecular Weight": 250.27299999999994,
"QED": 0.7399696102310612
} | C13H15FN2O2 | ['O=C1Nc2ccc(F)cc2NC2CCOCCC12'] | [] |
CCOc1ccccc1C(=O)NCC(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.801928,
"LogP": 2.4044,
"Molecular Weight": 324.38,
"QED": 0.9186604234929217
} | C19H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1ccc(NC2CC2)nc1 | {
"ESOL (logS)": -7.146135400000002,
"LogP": 3.359800000000001,
"Molecular Weight": 325.3970000000001,
"QED": 0.6715463001730549
} | C16H15N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1', ['14', '14']]] |
N#Cc1ccc(OCC(=O)NC2CCCNC2=O)cc1 | {
"ESOL (logS)": -4.3074948,
"LogP": 0.3318799999999998,
"Molecular Weight": 273.292,
"QED": 0.8267884032200661
} | C14H15N3O3 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCNC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCNC1=O', ['5', '15']]] |
Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc3ccccc23)c1C(=O)NC1CCCCC1 | {
"ESOL (logS)": -9.454444600000002,
"LogP": 5.710600000000004,
"Molecular Weight": 437.5430000000003,
"QED": 0.3494623076005575
} | C28H27N3O2 | ['[14*]c1[nH]c(N)c([16*])c1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cccc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '16']], ['[14*]c1[nH]c(N)c([16*])c1[16*]', '[16*]c1cccc2c... |
COc1cc(/C=C2\[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N2Cc2ccccc2)N3C)c(OC)c(C)c1OC | {
"ESOL (logS)": -12.983714400000004,
"LogP": 5.336140000000006,
"Molecular Weight": 588.7010000000001,
"QED": 0.33183117465585643
} | C34H40N2O7 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(C)c1[16*]', '[7*]=C1[C@H]2c3c([16*])c([16*])c(C)c([16*])c3C[C@@H](C(=O)N1[10*])N2C', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C1[C@H]2c3c([16*])c([16*])c(C)c([16*])c3C[C@@H](C(=O)N1[10*])N2C', ['3', '16']], ['[3*]OC', '[7*]=C1[C@H]2c3c([16*])c([16*])c(C)c([16*])c3C[C@@H](C(=O)N1[10*])N2C', ['3', '16']], ['[3*]OC', '[7*]=C1[C@H]2c3c([16*])c([16*])c(C)c([16*])c3C... |
OCCCn1nnc(CO)c1-c1cccc(Br)c1 | {
"ESOL (logS)": -6.0102844,
"LogP": 1.5823,
"Molecular Weight": 312.16700000000003,
"QED": 0.8792567248005633
} | C12H14BrN3O2 | ['[8*]CCCO', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1cccc(Br)c1'] | [['[8*]CCCO', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(Br)c1', ['14', '16']]] |
CCOC1CCCN(C(=O)c2sccc2Br)C1 | {
"ESOL (logS)": -5.8206342000000015,
"LogP": 3.1517000000000017,
"Molecular Weight": 318.2360000000001,
"QED": 0.8567084410203514
} | C12H16BrNO2S | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1sccc1Br'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1sccc1Br', ['6', '14']]] |
Cc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CCCC1)C2=O | {
"ESOL (logS)": -4.3766766000000015,
"LogP": 1.2875200000000002,
"Molecular Weight": 317.34500000000014,
"QED": 0.9061211824488303
} | C16H19N3O4 | ['[16*]c1c2c(n(C)c1C)C(=O)C=C(N1CCCC1)C2=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1c2c(n(C)c1C)C(=O)C=C(N1CCCC1)C2=O', ['8', '16']]] |
CN1CCC(n2nc(Cc3cccc(Cl)c3)nc2Cn2ccnc2)CC1 | {
"ESOL (logS)": -7.354799600000002,
"LogP": 3.033800000000001,
"Molecular Weight": 370.8880000000002,
"QED": 0.6923285583667413
} | C19H23ClN6 | ['[15*]C1CCN(C)CC1', '[9*]n1nc([14*])nc1[14*]', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CCN(C)CC1', ['9', '15']]] |
N#C/N=C1\SCCN1Cc1ccc(Cl)nc1 | {
"ESOL (logS)": -3.9590804,
"LogP": 2.1208799999999997,
"Molecular Weight": 252.73000000000002,
"QED": 0.5976869969604002
} | C10H9ClN4S | ['[5*]N1CCS/C1=N\\C#N', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[4*]C[8*]', '[5*]N1CCS/C1=N\\C#N', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
COCCOc1cccc(-n2ccnc2-c2ccc(O)cc2)c1 | {
"ESOL (logS)": -7.8683516000000004,
"LogP": 3.270100000000002,
"Molecular Weight": 310.353,
"QED": 0.7099862044376084
} | C18H18N2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1[14*]', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(O)cc1', ['14', '16']]] |
COc1cc(CNC(=O)C2CC2c2ccco2)ccn1 | {
"ESOL (logS)": -6.2232378,
"LogP": 2.1030999999999995,
"Molecular Weight": 272.30400000000003,
"QED": 0.9049657607148166
} | C15H16N2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
O=C(CCC1CCCC1)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -6.494154800000001,
"LogP": 3.625700000000002,
"Molecular Weight": 259.34900000000005,
"QED": 0.8963779192422847
} | C16H21NO2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCCC(=O)Nc1cccc(NCC(=O)N2CCCC(C)C2)c1C | {
"ESOL (logS)": -8.1495846,
"LogP": 3.404020000000002,
"Molecular Weight": 331.4600000000001,
"QED": 0.8396212044430489
} | C19H29N3O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']]] |
CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCC2 | {
"ESOL (logS)": -6.960946600000002,
"LogP": 2.882200000000001,
"Molecular Weight": 333.4130000000002,
"QED": 0.8540146948294811
} | C16H19N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[8*]CC', '[9*]n1ccc([1... |
CN1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -6.729909600000003,
"LogP": 3.2730000000000024,
"Molecular Weight": 343.85800000000006,
"QED": 0.9250571444247355
} | C19H22ClN3O | ['[5*]N1CCN(C)CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOC(=O)C1=C(N)Oc2cc3c(cc2C1c1cc(Br)c(OC)c(OC)c1)CCN3 | {
"ESOL (logS)": -8.219061800000002,
"LogP": 3.692000000000002,
"Molecular Weight": 475.3390000000002,
"QED": 0.6377438336017857
} | C22H23BrN2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2cc3c(cc2C1c1cc([16*])c([16*])c(Br)c1)CCN3', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(N)Oc2cc3c(cc2C1c1cc([16*])c([16*])c(Br)c1)CCN3', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C1=C(N)Oc2cc3c(cc2C1c1cc([16*])c([16*])c(Br)c1)CCN3', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1=C(N)Oc2cc3c(cc2C1c1cc([16*])c([16*])c(Br)c1)CCN3', ['3', '16']]] |
COC(=O)c1sc2cnccc2c1-n1cccc1 | {
"ESOL (logS)": -4.401840400000001,
"LogP": 2.8736000000000015,
"Molecular Weight": 258.302,
"QED": 0.6637935648880057
} | C13H10N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2cnccc2c1[16*]', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1sc2cnccc2c1[16*]', ['6', '14']], ['[9*]n1cccc1', '[14*]c1sc2cnccc2c1[16*]', ['9', '16']]] |
CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -29.291136800000007,
"LogP": 8.698000000000006,
"Molecular Weight": 665.0640000000005,
"QED": 0.07084163894638702
} | C42H72N4O2+2 | ['[4*]CC', '[5*][N+]([5*])([5*])C', '[1*]C(=O)CCCCC[4*]', '[5*]N([5*])C', '[4*]CCCCCCCC[4*]', '[5*]N([5*])C', '[1*]C(=O)CCCCC[4*]', '[5*][N+]([5*])([5*])C', '[4*]CC', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*... |
CN(C)C(=O)N1CCCn2nc(CNC(=O)C3CCCCC3)cc2C1 | {
"ESOL (logS)": -5.1234176,
"LogP": 1.9668999999999985,
"Molecular Weight": 347.4630000000002,
"QED": 0.908626494472512
} | C18H29N5O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCCn2nc([14*])cc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCCn2nc([14*])cc2C1', ['8', '14']]] |
CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O | {
"ESOL (logS)": -5.2743912,
"LogP": 3.1278000000000006,
"Molecular Weight": 373.2060000000001,
"QED": 0.8229354474832022
} | C17H13BrN2O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*]C1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O', ['3', '13']]] |
CC(=O)N1CCC(NC(=O)COc2c(C)cccc2Cl)CC1 | {
"ESOL (logS)": -5.9070312000000005,
"LogP": 2.1543200000000002,
"Molecular Weight": 324.8080000000001,
"QED": 0.922959459582846
} | C16H21ClN2O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1Cl'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[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)cccc1Cl', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
NC(=O)[C@@H]1CCCN1CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 | {
"ESOL (logS)": -7.912106000000003,
"LogP": 3.5244000000000026,
"Molecular Weight": 421.5700000000002,
"QED": 0.6821513046889875
} | C23H27N5OS | ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(NC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)c(C)c1 | {
"ESOL (logS)": -6.152118800000002,
"LogP": 3.495440000000002,
"Molecular Weight": 347.4180000000001,
"QED": 0.7615367020673276
} | C21H21N3O2 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccc3)cn2)cc1 | {
"ESOL (logS)": -20.463691000000008,
"LogP": 8.02590000000001,
"Molecular Weight": 513.7700000000003,
"QED": 0.1714556533332074
} | C34H47N3O | ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCCC', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1... |
N/C(=N/NC(CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Br)c1)c1ccccn1 | {
"ESOL (logS)": -10.946157400000004,
"LogP": 4.254000000000003,
"Molecular Weight": 489.3770000000001,
"QED": 0.16693505029931224
} | C24H21BrN6O | ['[6*]C(=O)CC([8*])N/N=C(/N)c1ccccn1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[16*]c1cccc(Br)c1'] | [['[6*]C(=O)CC([8*])N/N=C(/N)c1ccccn1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)CC([8*])N/N=C(/N)c1ccccn1', '[16*]c1cccc(Br)c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN(CC)C(=O)c1ccc(-c2cccc(OC)c2)nc1N | {
"ESOL (logS)": -6.843600800000001,
"LogP": 2.8214000000000006,
"Molecular Weight": 299.374,
"QED": 0.9214608432931317
} | C17H21N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN(CCCCCCCCNCCCCCCCCNC(=N)N)C(=N)NCC1CC1 | {
"ESOL (logS)": -18.944960000000002,
"LogP": 3.6064400000000028,
"Molecular Weight": 423.69400000000013,
"QED": 0.10171993488206477
} | C23H49N7 | ['[5*]NC(=N)N([5*])C', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]NC(=N)N', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]CCCCCCCC[4*]', '[5*]NC(=N)N([5*])C', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=N)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cccc(CNC(=O)c2cc3cnc(-c4cn[nH]c4)cc3[nH]2)c1 | {
"ESOL (logS)": -7.053451600000001,
"LogP": 2.8916000000000004,
"Molecular Weight": 347.378,
"QED": 0.5171420335882088
} | C19H17N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2[nH]c([14*])cc2cn1', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2[nH]c([14*])cc2cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc2[nH]c([14*])cc2cn1', '[16*]c1cn[nH]c1', ['14', '16']]] |
COc1ccc(-c2nc(COC(=O)c3cc(F)ccc3F)no2)cc1 | {
"ESOL (logS)": -7.4206438000000015,
"LogP": 3.3804000000000016,
"Molecular Weight": 346.289,
"QED": 0.6594983749540334
} | C17H12F2N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCNC(=O)c1ccc(NC(=O)NC(C)(CO)C2CC2)c(C)c1 | {
"ESOL (logS)": -7.0754596,
"LogP": 2.02722,
"Molecular Weight": 319.4050000000001,
"QED": 0.6464705937065769
} | C17H25N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)CO', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6... |
COc1cc(F)c2c(c1)C(c1cc(Cl)ccn1)NCC2 | {
"ESOL (logS)": -4.835208200000002,
"LogP": 3.1178000000000017,
"Molecular Weight": 292.7410000000001,
"QED": 0.9233281695747677
} | C15H14ClFN2O | ['[3*]OC', '[16*]c1cc(F)c2c(c1)C(c1cc(Cl)ccn1)NCC2'] | [['[3*]OC', '[16*]c1cc(F)c2c(c1)C(c1cc(Cl)ccn1)NCC2', ['3', '16']]] |
CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OC4CCCC4)cc3)C2)cc1 | {
"ESOL (logS)": -11.140266800000004,
"LogP": 4.905300000000005,
"Molecular Weight": 422.56900000000024,
"QED": 0.6570355197536432
} | C26H34N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[1... |
N#Cc1cncnc1NC(=O)COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1 | {
"ESOL (logS)": -9.475481800000003,
"LogP": 3.7431800000000024,
"Molecular Weight": 423.43200000000013,
"QED": 0.34499812305789435
} | C24H17N5O3 | ['[14*]c1ncncc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncncc1C#N', ['5', '14']], ['[6*]C(=O)C=[7*]', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1cccc(NCC(O)COc2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.5381322,
"LogP": 2.985920000000001,
"Molecular Weight": 275.323,
"QED": 0.8512760816310064
} | C16H18FNO2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CCc1ccc(NC(=O)c2onc(-c3ccccn3)c2N)cc1 | {
"ESOL (logS)": -6.223819200000001,
"LogP": 3.1335000000000006,
"Molecular Weight": 308.34100000000007,
"QED": 0.7718876380773603
} | C17H16N4O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
CCCCN(CCCC)CC(O)C1CC(c2ccc(Cl)c(Cl)c2)=Nc2c(Cl)cc(Cl)cc21 | {
"ESOL (logS)": -15.325290000000003,
"LogP": 8.171400000000006,
"Molecular Weight": 516.3400000000001,
"QED": 0.3459040165604838
} | C25H30Cl4N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC(O)C1CC(c2ccc(Cl)c(Cl)c2)=Nc2c(Cl)cc(Cl)cc21'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C1CC(c2ccc(Cl)c(Cl)c2)=Nc2c(Cl)cc(Cl)cc21', '[5*]N([5*])[5*]', ['4', '5']]] |
O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccc(C(=O)O)cc2)[nH]c2ccccc12)NCc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -19.1565352,
"LogP": 7.343000000000006,
"Molecular Weight": 706.8460000000002,
"QED": 0.06041069288201455
} | C38H34N4O6S2 | ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[11*]SS[11*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccccc2c... |
N#CCC(N)=O | {
"ESOL (logS)": -0.5160729999999998,
"LogP": -0.6146200000000002,
"Molecular Weight": 84.078,
"QED": 0.45995083692027994
} | C3H4N2O | ['N#CCC(N)=O'] | [] |
CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -11.906510400000005,
"LogP": 4.920900000000005,
"Molecular Weight": 446.50700000000023,
"QED": 0.15719272661005199
} | C25H26N4O4 | ['[8*]CCCCCCCC', '[9*]n1c(=O)nc2n([9*])c3cc([N+](=O)[O-])ccc3cc-2c1=O', '[16*]c1ccccc1'] | [['[8*]CCCCCCCC', '[9*]n1c(=O)nc2n([9*])c3cc([N+](=O)[O-])ccc3cc-2c1=O', ['8', '9']], ['[9*]n1c(=O)nc2n([9*])c3cc([N+](=O)[O-])ccc3cc-2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COCC(C)NS(=O)(=O)c1ccc(OC)c(Cl)c1 | {
"ESOL (logS)": -6.818320399999999,
"LogP": 1.6618,
"Molecular Weight": 293.772,
"QED": 0.8662493579215085
} | C11H16ClNO4S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '12']]] |
Cc1cn(C2CC(N=[N+]=[N-])C(O)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -2.2115202,
"LogP": -0.2387800000000001,
"Molecular Weight": 253.218,
"QED": 0.42706597823872094
} | C9H11N5O4 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(N=[N+]=[N-])C(O)O1'] | [['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(N=[N+]=[N-])C(O)O1', ['9', '13']]] |
CC(C)c1cnc(CSCCOc2cccc(F)c2)o1 | {
"ESOL (logS)": -9.264408800000002,
"LogP": 4.249300000000003,
"Molecular Weight": 295.379,
"QED": 0.7153329087598187
} | C15H18FNO2S | ['[8*]C(C)C', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']]] |
COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | {
"ESOL (logS)": -6.771012800000002,
"LogP": 3.188600000000002,
"Molecular Weight": 380.3540000000001,
"QED": 0.5438755779510182
} | C20H14F2N4O2 | ['[3*]OC', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['3', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.7962202000000005,
"LogP": 2.3943000000000003,
"Molecular Weight": 335.77600000000007,
"QED": 0.49934964679999555
} | C13H10ClN5O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2nncc-2c(O)[nH]1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2nncc-2c(O)[nH]1', ['11', '14']]] |
SC1=NCN(CCc2ccccc2)CN1 | {
"ESOL (logS)": -3.9433528,
"LogP": 1.3351,
"Molecular Weight": 221.32900000000004,
"QED": 0.753748716520116
} | C11H15N3S | ['[5*]N1CN=C(S)NC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CN=C(S)NC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OC1CCC(Nc2ccc3nnc(-c4ccccc4F)n3n2)CC1 | {
"ESOL (logS)": -5.228504600000001,
"LogP": 2.6458000000000013,
"Molecular Weight": 327.3630000000001,
"QED": 0.7733626285405186
} | C17H18FN5O | ['[15*]C1CCC(O)CC1', '[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1F'] | [['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1ncn[nH]1 | {
"ESOL (logS)": -7.144969799999999,
"LogP": 2.01574,
"Molecular Weight": 342.42799999999994,
"QED": 0.6691534727402715
} | C16H18N6OS | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
COc1ccccc1CN(C(=O)c1cc(=O)c2ccccc2o1)C1CC1 | {
"ESOL (logS)": -7.714225200000001,
"LogP": 3.6064000000000025,
"Molecular Weight": 349.3860000000001,
"QED": 0.7059895897923798
} | C21H19NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNC(=O)COC(=O)CSc1ccccc1F | {
"ESOL (logS)": -5.5655832,
"LogP": 1.2069999999999999,
"Molecular Weight": 257.286,
"QED": 0.6360162473648996
} | C11H12FNO3S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
O=C1CC(C2NCCc3c(O)c(Cl)cc(Cl)c32)C1 | {
"ESOL (logS)": -3.829066600000001,
"LogP": 2.8649000000000004,
"Molecular Weight": 286.1580000000001,
"QED": 0.8342554246072914
} | C13H13Cl2NO2 | ['O=C1CC(C2NCCc3c(O)c(Cl)cc(Cl)c32)C1'] | [] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC | {
"ESOL (logS)": -30.554690899999983,
"LogP": -1.9549300000000163,
"Molecular Weight": 1294.5639999999992,
"QED": 0.019942604874749893
} | C62H99N15O15 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)NC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]',... |
CC(C)(C)CC(=O)N1CCCC(NS(C)(=O)=O)C1 | {
"ESOL (logS)": -4.116256400000001,
"LogP": 0.9628000000000003,
"Molecular Weight": 276.40200000000004,
"QED": 0.8347718899489719
} | C12H24N2O3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
O=C(NCCCN1CCCCCC1=O)c1cccnc1C(F)(F)F | {
"ESOL (logS)": -7.057190800000001,
"LogP": 2.6229000000000005,
"Molecular Weight": 343.349,
"QED": 0.8362269760053255
} | C16H20F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '14']]] |
Cn1ccnc1CN1CCN(c2c(Br)cnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)CC1 | {
"ESOL (logS)": -9.168695600000003,
"LogP": 3.2753000000000023,
"Molecular Weight": 551.4930000000002,
"QED": 0.3943350475249804
} | C26H31BrN8O | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])c(Br)cnc2[nH]1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])c(Br)cnc2[nH]1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2c([16*])c(Br)cnc2[nH]1', '[16*]c1ccc([16*])cc... |
O=C(CNc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1 | {
"ESOL (logS)": -7.181295,
"LogP": 3.1104000000000003,
"Molecular Weight": 345.76500000000004,
"QED": 0.7449912416562989
} | C16H13ClFN5O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[9*]n1cncn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
Fc1cccc(-c2noc(CCc3cnccn3)n2)c1 | {
"ESOL (logS)": -5.6897224,
"LogP": 2.4509,
"Molecular Weight": 270.267,
"QED": 0.7282110984692272
} | C14H11FN4O | ['[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[8*]CC[8*]', '[14*]c1cnccn1'] | [['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1cnccn1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCCCC1 | {
"ESOL (logS)": -5.588614600000002,
"LogP": 2.984700000000002,
"Molecular Weight": 308.42800000000017,
"QED": 0.8756225775403415
} | C14H16N2O2S2 | ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1ccccn1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CCOC(=O)CNC(=O)N1c2ccccc2Sc2ccccc21 | {
"ESOL (logS)": -6.010096600000002,
"LogP": 3.562000000000002,
"Molecular Weight": 328.3930000000001,
"QED": 0.8753413633295005
} | C17H16N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -6.9933802000000025,
"LogP": 3.730000000000002,
"Molecular Weight": 329.2710000000001,
"QED": 0.9128107754977811
} | C16H22Cl2N2O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCSc1nnc(-c2ccccc2Cl)n1N | {
"ESOL (logS)": -4.7707342,
"LogP": 2.4242999999999997,
"Molecular Weight": 254.74600000000004,
"QED": 0.6751917205444756
} | C10H11ClN4S | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccccc1Cl'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(=O)NC[C@H]1CN(c2ccc(C(C)O)cc2)C(=O)O1 | {
"ESOL (logS)": -4.8862656,
"LogP": 1.2011999999999998,
"Molecular Weight": 278.30800000000005,
"QED": 0.8671245378845784
} | C14H18N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[8*]C(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCCOC(=O)c1ccccc1SCc1c(C)noc1C | {
"ESOL (logS)": -8.458314000000001,
"LogP": 4.150540000000003,
"Molecular Weight": 305.399,
"QED": 0.5924978916180631
} | C16H19NO3S | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(C)cc1C | {
"ESOL (logS)": -7.210068600000001,
"LogP": 4.074660000000002,
"Molecular Weight": 339.8440000000001,
"QED": 0.912888525635377
} | C16H18ClNO3S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
CC(=O)c1cccc(OC(=O)c2ccc(-n3cccn3)cc2)c1 | {
"ESOL (logS)": -6.444473200000001,
"LogP": 3.294100000000001,
"Molecular Weight": 306.32099999999997,
"QED": 0.42139394669837316
} | C18H14N2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1c(-c2noc(-c3ccccn3)n2)nnn1-c1ccccc1 | {
"ESOL (logS)": -6.164979000000001,
"LogP": 2.941700000000001,
"Molecular Weight": 318.34000000000003,
"QED": 0.5751254968631412
} | C17H14N6O | ['[8*]CC', '[9*]n1nnc([14*])c1[14*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc(C(=O)OCc2cnn(-c3ccccc3)c2)s1 | {
"ESOL (logS)": -6.587384000000001,
"LogP": 3.5992200000000025,
"Molecular Weight": 298.367,
"QED": 0.6912557087760053
} | C16H14N2O2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)CC1CCCCN1C(=O)Cc1ccccc1Cl | {
"ESOL (logS)": -6.3035376,
"LogP": 2.8267000000000007,
"Molecular Weight": 309.793,
"QED": 0.803515333949733
} | C16H20ClNO3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
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