smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NC1CCCC1 | {
"ESOL (logS)": -5.2279102,
"LogP": 1.2825999999999995,
"Molecular Weight": 346.43100000000015,
"QED": 0.7648065465537579
} | C18H26N4O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
Cc1ccc(CNC(=O)c2cncc(-c3ccc(F)cc3)c2)o1 | {
"ESOL (logS)": -6.803079200000001,
"LogP": 3.719120000000002,
"Molecular Weight": 310.32800000000003,
"QED": 0.798799774654281
} | C18H15FN2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1 | {
"ESOL (logS)": -9.240790400000003,
"LogP": 5.516120000000004,
"Molecular Weight": 401.5540000000002,
"QED": 0.6125797579034444
} | C26H31N3O | ['[16*]c1ccccc1C', '[16*]c1ccc2nc(N)c([16*])cc2c1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['8', '16']], ['[16*]c1ccccc1C', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['16', '16']]] |
CCCN(CC#Cc1ccccc1)C(=O)CCNS(C)(=O)=O | {
"ESOL (logS)": -7.521146,
"LogP": 1.216,
"Molecular Weight": 322.43000000000006,
"QED": 0.7676057375275753
} | C16H22N2O3S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC#Cc1ccccc1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#Cc1ccccc1', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
COc1ccc(C(=O)N(Cc2ccccc2)C2CC2)cc1OC | {
"ESOL (logS)": -8.2229802,
"LogP": 3.508600000000002,
"Molecular Weight": 311.38100000000003,
"QED": 0.8192546880287248
} | C19H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[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[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ... |
CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12 | {
"ESOL (logS)": -6.501177600000002,
"LogP": 4.638400000000003,
"Molecular Weight": 396.28800000000007,
"QED": 0.6220881881879006
} | C20H18BrN3O | ['[13*]C1CC(c2ccc(Br)cc2)=NN1C(C)=O', '[16*]c1cn(C)c2ccccc12'] | [['[13*]C1CC(c2ccc(Br)cc2)=NN1C(C)=O', '[16*]c1cn(C)c2ccccc12', ['13', '16']]] |
O=C(NC1CN2CCC1CC2)c1cc(Cl)cn2ccnc12 | {
"ESOL (logS)": -4.0210132000000005,
"LogP": 1.8116999999999996,
"Molecular Weight": 304.781,
"QED": 0.9204290780013361
} | C15H17ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CN2CCC1CC2', '[16*]c1cc(Cl)cn2ccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cn2ccnc12', ['6', '16']]] |
Cn1cnc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1Br | {
"ESOL (logS)": -6.345541400000001,
"LogP": -0.2099999999999994,
"Molecular Weight": 450.2970000000002,
"QED": 0.6253163244842824
} | C17H20BrN7O3 | ['[14*]c1ncn(C)c1Br', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC[C@H]1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1ncn(C)c1B... |
COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -7.953743600000001,
"LogP": 1.8678999999999997,
"Molecular Weight": 498.54300000000023,
"QED": 0.43223207769978056
} | C27H26N6O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[9*]n1nc... |
COCc1nc(C2CC2)nn1-c1cccc(F)c1 | {
"ESOL (logS)": -5.6001186,
"LogP": 2.4302,
"Molecular Weight": 247.273,
"QED": 0.8326613460826943
} | C13H14FN3O | ['[3*]OC', '[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -4.691044800000001,
"LogP": 2.860400000000001,
"Molecular Weight": 295.644,
"QED": 0.6740643668766398
} | C11H9ClF3NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
COc1ccc(NC(C)=O)cc1NC(=O)c1cnc2onc(C)c2c1 | {
"ESOL (logS)": -6.114929400000001,
"LogP": 2.7505200000000007,
"Molecular Weight": 340.3390000000001,
"QED": 0.7561912845572156
} | C17H16N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1', ['6', '16']]] |
CCOC(=O)N1CCC(NC(=O)Cn2ccc(C(F)(F)F)n2)CC1 | {
"ESOL (logS)": -5.596185,
"LogP": 1.6389999999999998,
"Molecular Weight": 348.3250000000001,
"QED": 0.8974559859983032
} | C14H19F3N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])... |
O=C1COc2cc(C(=O)NCc3ccncc3)ccc2N1 | {
"ESOL (logS)": -4.2661544,
"LogP": 1.3425,
"Molecular Weight": 283.287,
"QED": 0.8905311740523701
} | C15H13N3O3 | ['[16*]c1ccc2c(c1)OCC(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -4.8875956,
"LogP": 1.1474799999999994,
"Molecular Weight": 273.33600000000007,
"QED": 0.8933725448720298
} | C15H19N3O2 | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[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*]C1CCN(C)CC1', ['5', '15']]] |
O=C(N/N=C/c1cc(Cl)ccc1O)c1nc(-c2cc3ccccc3oc2=O)cs1 | {
"ESOL (logS)": -7.391110600000002,
"LogP": 4.039400000000001,
"Molecular Weight": 425.8530000000001,
"QED": 0.2914629973719423
} | C20H12ClN3O4S | ['[6*]C(=O)N/N=C/c1cc(Cl)ccc1O', '[14*]c1csc([14*])n1', '[16*]c1cc2ccccc2oc1=O'] | [['[6*]C(=O)N/N=C/c1cc(Cl)ccc1O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
COc1ccc2[nH]c(C(=O)c3cccc(O)c3)cc2c1 | {
"ESOL (logS)": -5.3484138,
"LogP": 3.113100000000001,
"Molecular Weight": 267.284,
"QED": 0.7166152233585505
} | C16H13NO3 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[6*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']]] |
CCN(CC)C(=O)c1cnn(-c2ccccn2)c1N | {
"ESOL (logS)": -4.8505856,
"LogP": 1.3315,
"Molecular Weight": 259.313,
"QED": 0.8982448602800049
} | C13H17N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[14*]c1ccccn1'] | [['[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', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[14*]c1ccccn1', ['9', '14']]] |
CCNC(=O)c1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -5.16226,
"LogP": 1.6463,
"Molecular Weight": 256.30499999999995,
"QED": 0.9038732546930581
} | C15H16N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O | {
"ESOL (logS)": -4.992032999999999,
"LogP": 0.6882999999999997,
"Molecular Weight": 379.42,
"QED": 0.6744010227997457
} | C20H21N5O3 | ['[8*]CC#C', '[5*]N1CCCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[4*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[4*]CC[8*]', '[5*]N1CCCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['4', '5']], ['[8*]CC#C', '[5*]N1CCCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COCCN1CCN(C(=O)NC2CC2C2CCCCC2)CC1=O | {
"ESOL (logS)": -6.1982114,
"LogP": 1.4553999999999994,
"Molecular Weight": 323.4370000000001,
"QED": 0.8329676651931234
} | C17H29N3O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CC1C1CCCCC1', ['5', '15']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']]] |
CN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1 | {
"ESOL (logS)": -3.884133600000001,
"LogP": 3.6160000000000023,
"Molecular Weight": 327.4280000000001,
"QED": 0.7364392394863818
} | C18H18FN3S | ['CN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1'] | [] |
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)NS(=O)(=O)NC3CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -10.823124200000004,
"LogP": 3.310200000000002,
"Molecular Weight": 618.6610000000004,
"QED": 0.41849806154602187
} | C29H34N2O11S | ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[1*]C([1*])=O', '[5*]NS(=O)(=O)N[5*]', '[15*]C1CCCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['1', '3']], ['[1*]C([1*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2... |
COCc1nnc2c(Br)cc(N)cn12 | {
"ESOL (logS)": -3.2868162,
"LogP": 1.2204000000000002,
"Molecular Weight": 257.091,
"QED": 0.8779490581440538
} | C8H9BrN4O | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc2c(Br)cc(N)cn12'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nnc2c(Br)cc(N)cn12', ['8', '14']]] |
COc1ccccc1Oc1cc(C(F)(F)F)cnc1N | {
"ESOL (logS)": -5.6868744,
"LogP": 3.483500000000001,
"Molecular Weight": 284.23699999999997,
"QED": 0.9370099711146956
} | C13H11F3N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cnc(N)c([16*])c1', ['8', '16']]] |
N#Cc1ccnc(N2CCN(C(=O)C3CC3c3ccco3)CC2)c1 | {
"ESOL (logS)": -4.987787,
"LogP": 1.9985799999999998,
"Molecular Weight": 322.3680000000001,
"QED": 0.8639264380472177
} | C18H18N4O2 | ['[14*]c1cc(C#N)ccn1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
NCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | {
"ESOL (logS)": -9.4473838,
"LogP": 4.303300000000004,
"Molecular Weight": 319.404,
"QED": 0.7058046065187383
} | C21H21NO2 | ['[8*]CN', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CN', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]... |
C[C@H](O)C[C@H]1CCC[NH+]1CC1(CN2CCOCC2)CCCCC1 | {
"ESOL (logS)": -6.653204400000001,
"LogP": 1.0873000000000008,
"Molecular Weight": 325.5170000000001,
"QED": 0.7675205394244924
} | C19H37N2O2+ | ['[8*]C[C@H](C)O', '[5*][NH+]1CCC[C@@H]1[13*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[C@H](C)O', '[5*][NH+]1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
CC1CN(C(=O)OC(C)(C)C)c2ccc(N)cc2O1 | {
"ESOL (logS)": -2.9072710000000006,
"LogP": 2.791200000000001,
"Molecular Weight": 264.325,
"QED": 0.7317054729326168
} | C14H20N2O3 | ['[5*]N1CC(C)Oc2cc(N)ccc21', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC(C)Oc2cc(N)ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC)cc1 | {
"ESOL (logS)": -8.8580514,
"LogP": 3.468600000000002,
"Molecular Weight": 330.4570000000001,
"QED": 0.7898119744429369
} | C17H22N4OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[8*]CC'] | [['[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([16*])cc1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])... |
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -1.2738358,
"LogP": -1.5142799999999992,
"Molecular Weight": 242.23099999999997,
"QED": 0.5842742137821719
} | C10H14N2O5 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', '[8*]CO'] | [['[8*]CO', '[13*]C1CC(O)C([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', ['9', '13']]] |
NC(=O)c1cccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1 | {
"ESOL (logS)": -5.824072200000001,
"LogP": 2.0325999999999995,
"Molecular Weight": 334.44100000000014,
"QED": 0.8827084711319708
} | C17H22N2O3S | ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1cc(OC)cc(C(=O)Nc2ncccc2C)c1 | {
"ESOL (logS)": -5.8337824000000005,
"LogP": 2.6595200000000006,
"Molecular Weight": 272.30400000000003,
"QED": 0.9291468525979136
} | C15H16N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
CC(C)CCCCNC(=O)C1CCCN(S(C)(=O)=O)C1 | {
"ESOL (logS)": -7.651942200000001,
"LogP": 1.6005,
"Molecular Weight": 304.4560000000001,
"QED": 0.7265518279260733
} | C14H28N2O3S | ['[4*]CCCCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3ccccc3)cnn12 | {
"ESOL (logS)": -5.604290600000002,
"LogP": 4.102800000000003,
"Molecular Weight": 327.343,
"QED": 0.530702149438267
} | C20H13N3O2 | ['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc2occc2c1', '[16*]c1ccccc1'] | [['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc2occc2c1', ['14', '16']], ['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
O=c1c2cc(C(F)(F)F)ccc2[se]n1-c1ccc2cccc(O)c2n1 | {
"ESOL (logS)": -4.878984000000003,
"LogP": 3.320300000000002,
"Molecular Weight": 409.22500000000014,
"QED": 0.49115878519860673
} | C17H9F3N2O2Se | ['[16*]c1ccc2[se]n(-c3ccc4cccc(O)c4n3)c(=O)c2c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc2[se]n(-c3ccc4cccc(O)c4n3)c(=O)c2c1', ['8', '16']]] |
NCCCC(=O)OCC(O)CO | {
"ESOL (logS)": -3.9823109999999993,
"LogP": -1.3782999999999999,
"Molecular Weight": 177.2,
"QED": 0.4348060984900694
} | C7H15NO4 | ['[1*]C(=O)CCCN', '[3*]O[3*]', '[4*]CC(O)CO'] | [['[1*]C(=O)CCCN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(O)CO', ['3', '4']]] |
CC1=CC2=NC(=O)[C@](C)(CC(=O)[O-])N2C=C1 | {
"ESOL (logS)": -2.162786,
"LogP": -0.40060000000000007,
"Molecular Weight": 219.22,
"QED": 0.633062379140263
} | C11H11N2O3- | ['[13*][C@@]1(C)C(=O)N=C2C=C(C)C=CN21', '[8*]CC(=O)[O-]'] | [['[8*]CC(=O)[O-]', '[13*][C@@]1(C)C(=O)N=C2C=C(C)C=CN21', ['8', '13']]] |
COc1ccc(F)c(NC(=O)COc2ccc3c(c2)CCC(=O)N3)c1 | {
"ESOL (logS)": -7.002915400000001,
"LogP": 2.7365000000000004,
"Molecular Weight": 344.3420000000001,
"QED": 0.8743601491710875
} | C18H17FN2O4 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)c1sccc1Br | {
"ESOL (logS)": -5.8502378,
"LogP": 3.1034000000000015,
"Molecular Weight": 349.209,
"QED": 0.6830565649267051
} | C14H9BrN2O2S | ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[14*]c1sccc1Br'] | [['[6*]C(=O)C[8*]', '[14*]c1sccc1Br', ['6', '14']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
NC(=O)c1cc(NC(=O)N2CCCCCC2)ccc1F | {
"ESOL (logS)": -4.257228,
"LogP": 2.3325000000000005,
"Molecular Weight": 279.3149999999999,
"QED": 0.871420356461298
} | C14H18FN3O2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)nc4)cc3)CC2)n1 | {
"ESOL (logS)": -9.813678600000003,
"LogP": 3.9539000000000026,
"Molecular Weight": 456.5680000000002,
"QED": 0.5269442838814542
} | C23H28N4O4S | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(S(C)(=O)=O)nc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(S(C)(=O)=O)nc1', ['16', '16... |
COCCNC(=O)c1cncc(-c2ccc(C)cc2)c1 | {
"ESOL (logS)": -6.484987,
"LogP": 2.4332200000000004,
"Molecular Weight": 270.332,
"QED": 0.8489401270568303
} | C16H18N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(C)cc1', ['16', '16']]] |
Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCOCC3)CC2)c(C)c1C | {
"ESOL (logS)": -5.236113600000001,
"LogP": 2.04106,
"Molecular Weight": 347.4590000000002,
"QED": 0.9098998633044112
} | C19H29N3O3 | ['[14*]c1[nH]c(C)c(C)c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c(C)c1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cccc2c1OC[C@H](CNC(=O)C1CCC(O)CC1)C2 | {
"ESOL (logS)": -5.5898542,
"LogP": 1.9136,
"Molecular Weight": 319.40100000000007,
"QED": 0.8895048747182229
} | C18H25NO4 | ['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC(O)CC1', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1COc2c([16*])cccc2C1', ['8', '15']]] |
CCCC1CN(C(=O)C(C)S(=O)(=O)c2ccc(F)cc2)CCO1 | {
"ESOL (logS)": -6.674906000000001,
"LogP": 2.0153999999999996,
"Molecular Weight": 343.42000000000013,
"QED": 0.7674619912816434
} | C16H22FNO4S | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
COc1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 | {
"ESOL (logS)": -6.2233282,
"LogP": 1.9651999999999998,
"Molecular Weight": 286.331,
"QED": 0.9137759333333986
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccn(C)c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(=O)oc2cc(OCc3ccc(Cn4cncn4)cc3)ccc12.Cl | {
"ESOL (logS)": -7.881249600000002,
"LogP": 3.7420200000000032,
"Molecular Weight": 383.835,
"QED": 0.49082075928453056
} | C20H18ClN3O3 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cncnc1)C(=O)N(CC#Cc1cncnc1)[C@@H]2Cc1ccccc1 | {
"ESOL (logS)": -10.144546400000003,
"LogP": 4.150100000000004,
"Molecular Weight": 598.7070000000002,
"QED": 0.308060208647384
} | C36H34N6O3 | ['[10*]N1C(=O)N([10*])[C@H]([13*])[C@@H]2OC(C)(C)O[C@H]2[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC#Cc1cncnc1', '[8*]CC#Cc1cncnc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC#Cc1cncnc1', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@@H]2OC(C)(C)O[C@H]2[C@H]1[13*]', ['8', '10']], ['[8*]CC#Cc1cncnc1', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@@H]2OC(C)(C)O[C@H]2[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@@H]2OC(C)(C)O[C@H]2[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', ... |
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl | {
"ESOL (logS)": -26.582342599999997,
"LogP": 2.353800000000008,
"Molecular Weight": 987.6529999999991,
"QED": 0.06003174137365067
} | C45H75ClN16O7 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([8*])[C@@H](C)CC', '[9*]n1cc([14*])nn1', '[8*]C(N)CC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[9*]n1cc([14*])nn1', '[8*]C(N)[C@... | [['[1*]C(=O)C([8*])[C@@H](C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC... |
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H]1CO)C(C)C | {
"ESOL (logS)": -10.533706000000002,
"LogP": 1.2025000000000012,
"Molecular Weight": 385.5050000000002,
"QED": 0.24206382015708283
} | C19H35N3O5 | ['[1*]C(=O)[C@H](CCCCC)CC(=O)NO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[8*]CO'] | [['[1*]C(=O)[C@H](CCCCC)CC(=O)NO', '[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*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
CCc1cc(CN(C)C(=O)c2cccnc2N2CCOCC2)on1 | {
"ESOL (logS)": -6.2891096000000015,
"LogP": 1.7408,
"Molecular Weight": 330.38800000000015,
"QED": 0.8314618707808124
} | C17H22N4O3 | ['[8*]CC', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C1c1ccco1 | {
"ESOL (logS)": -5.168766399999999,
"LogP": 1.5737999999999999,
"Molecular Weight": 307.30199999999996,
"QED": 0.8424123214492061
} | C15H17NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)OC(N)=C(C([1*])=O)C1[15*]', '[3*]OC', '[14*]c1ccco1'] | [['[1*]C(=O)C1=C(C)OC(N)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)OC(N)=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[14*]c1ccco1', '[1*]C(=O)C1=C(C)OC(N)=C(C([1*])=O)C1[15*]', ['14', '15']]] |
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 | {
"ESOL (logS)": -6.907246200000001,
"LogP": 1.6279199999999991,
"Molecular Weight": 473.49300000000034,
"QED": 0.34479770594796677
} | C24H23N7O4 | ['[3*]OC', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', '[9*]n1cnc(C)n1', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', ['3', '16']], ['[1*]C(=O)C([6*])=O', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cnc(C)n1', ... |
Cc1cc(=O)[nH]cc1C(=O)NCC(O)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.0651204000000005,
"LogP": 2.45352,
"Molecular Weight": 341.1940000000001,
"QED": 0.7989334231965717
} | C15H14Cl2N2O3 | ['[16*]c1c[nH]c(=O)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)cc1C', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(C)N1C(=O)S/C(=C/c2cccnc2)C1=O | {
"ESOL (logS)": -4.1870724,
"LogP": 2.5263,
"Molecular Weight": 248.30700000000002,
"QED": 0.7545617565087055
} | C12H12N2O2S | ['[8*]C(C)C', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1cccnc1'] | [['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1cccnc1', ['7', '7']], ['[8*]C(C)C', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
O=C(c1ccccc1)N(Cc1c2ccccc2cc2ccccc12)[C@H](CO)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -11.994302800000005,
"LogP": 6.720300000000007,
"Molecular Weight": 484.5990000000002,
"QED": 0.2471971365628711
} | C33H28N2O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', '[4*][C@@H](C[8*])CO', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H](C[8*])CO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', ['8', '16']], ['[4*][C@@H](C[8*])CO', '[16*]c1c[nH]c2ccccc12', ['8', '16']]... |
Cc1ccc(SCCNC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1 | {
"ESOL (logS)": -8.363745399999999,
"LogP": 2.5362600000000004,
"Molecular Weight": 345.4680000000001,
"QED": 0.5972495113717152
} | C18H23N3O2S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12 | {
"ESOL (logS)": -6.2187012000000035,
"LogP": 3.143740000000002,
"Molecular Weight": 436.47500000000025,
"QED": 0.7791492282700718
} | C25H20N6O2 | ['[5*]N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H]([15*])[C@H]2C1', '[16*]c1ccncc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H]([15*])[C@H]2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H]([15*])[C@H]2C1', '[16*]c1ccncc1', ['15', '16']]] |
O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)cc4)ccc23)cc1 | {
"ESOL (logS)": -7.474737800000001,
"LogP": 4.254600000000002,
"Molecular Weight": 406.8290000000001,
"QED": 0.29986496548172864
} | C21H15ClN4O3 | ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
Cc1cc(C)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(C)c1 | {
"ESOL (logS)": -5.277754200000002,
"LogP": 3.363760000000002,
"Molecular Weight": 360.41700000000014,
"QED": 0.5958962403619211
} | C21H20N4O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(=O)n3ccccc3nc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n3ccccc3nc2n1C', ['6', '14']]] |
Cc1noc(C)c1Cn1cccc(C(F)(F)F)c1=O | {
"ESOL (logS)": -4.3315524,
"LogP": 2.5202400000000003,
"Molecular Weight": 272.226,
"QED": 0.8435946229932397
} | C12H11F3N2O2 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1cccc([16*])c1=O', ['8', '16']]] |
Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc3occ(C=C4C(=O)NC(=O)NC4=O)c(=O)c3cc12 | {
"ESOL (logS)": -6.615628200000002,
"LogP": 3.4814200000000017,
"Molecular Weight": 476.82800000000026,
"QED": 0.2622498358497179
} | C24H13ClN2O7 | ['[7*]=Cc1coc2cc3oc([14*])c(C)c3cc2c1=O', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[7*]=C1C(=O)NC(=O)NC1=O'] | [['[6*]C([6*])=O', '[7*]=Cc1coc2cc3oc([14*])c(C)c3cc2c1=O', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[7*]=Cc1coc2cc3oc([14*])c(C)c3cc2c1=O', '[7*]=C1C(=O)NC(=O)NC1=O', ['7', '7']]] |
Cc1nccn1-c1csc(-c2ccc(CCC(=O)O)n2-c2ccc(NS(C)(=O)=O)cc2)c1 | {
"ESOL (logS)": -10.659401800000001,
"LogP": 4.0886200000000015,
"Molecular Weight": 470.57600000000014,
"QED": 0.4034546702734495
} | C22H22N4O4S2 | ['[9*]n1ccnc1C', '[14*]c1cc([16*])cs1', '[9*]n1c([14*])ccc1[14*]', '[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC(=O)O', '[9*]n1c([14*])ccc1[14*]', ['8', '14']], ['[9*]n1ccnc1C', '[14*]c1cc([16*])cs1', ['9', '16']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1cc([16*])cs1', '[9*]n1c([14*])ccc... |
O=c1oc(-c2ccc(F)cc2)nn1CCn1c(=O)oc2cccnc21 | {
"ESOL (logS)": -5.4308382,
"LogP": 1.6454999999999997,
"Molecular Weight": 342.28600000000006,
"QED": 0.5593758386081573
} | C16H11FN4O4 | ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', '[8*]CC[8*]', '[9*]n1c(=O)oc2cccnc21'] | [['[8*]CC[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)oc2cccnc21', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)cc1 | {
"ESOL (logS)": -10.014656200000001,
"LogP": 5.542920000000004,
"Molecular Weight": 404.2930000000001,
"QED": 0.5867804369594136
} | C21H19Cl2NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
N#CCCC(C#N)Cn1cnc2c(Br)cccc2c1=O | {
"ESOL (logS)": -6.1628854,
"LogP": 2.6025600000000004,
"Molecular Weight": 331.17300000000006,
"QED": 0.862092593192189
} | C14H11BrN4O | ['[8*]CC(C#N)CCC#N', '[9*]n1cnc2c(Br)cccc2c1=O'] | [['[8*]CC(C#N)CCC#N', '[9*]n1cnc2c(Br)cccc2c1=O', ['8', '9']]] |
CN(C(=O)CCCOc1ccc2nc3c(cc2c1)n(C)c(=O)n3C)C1CCCCC1 | {
"ESOL (logS)": -8.555650600000003,
"LogP": 3.375300000000002,
"Molecular Weight": 410.5180000000003,
"QED": 0.5844220216238075
} | C23H30N4O3 | ['[5*]N([5*])C', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2nc3c(cc2c1)n(C)c(=O)n3C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc3c(cc2c1)n(C)c(=O)n3C', ['3', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
CN(Cc1ccc(O)cc1)C(=O)C1CCCCN1S(C)(=O)=O | {
"ESOL (logS)": -5.2275526,
"LogP": 1.1647,
"Molecular Weight": 326.418,
"QED": 0.900640574098516
} | C15H22N2O4S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
C#CCN(Cc1cccc(C)n1)C(=O)c1ccc(F)c(OC)c1 | {
"ESOL (logS)": -7.050924400000001,
"LogP": 2.813320000000001,
"Molecular Weight": 312.34400000000005,
"QED": 0.7973932802254539
} | C18H17FN2O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
C=CCCC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O | {
"ESOL (logS)": -6.1263081999999995,
"LogP": 0.6829999999999998,
"Molecular Weight": 292.261,
"QED": 0.7840666492333391
} | C11H15F3N4O2 | ['[1*]C(=O)CCC=C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])n(C)c1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC=C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc([14*])n(C)c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])n(C)c1=O', ['8', '14']]] |
CC(COc1ccccc1F)NC(=O)c1csc(-c2nc[nH]n2)n1 | {
"ESOL (logS)": -7.3324229999999995,
"LogP": 2.2645999999999997,
"Molecular Weight": 347.375,
"QED": 0.7134278924024746
} | C15H14FN5O2S | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1nc[nH]n1', ['14', '14']]] |
CCCCc1nc(Cl)c(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -16.145790200000004,
"LogP": 5.8398000000000065,
"Molecular Weight": 602.0510000000002,
"QED": 0.09961900496044446
} | C30H28ClN7O5 | ['[8*]CCCC', '[9*]n1c([14*])nc(Cl)c1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[N+](=O)[O-]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[N+](=O)[O-]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc(Cl)c1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc(Cl)c1[14*]', ['8', '14']], ['[4*]C[8*]', '... |
CCOC(=O)c1ccc(NCc2ccccc2)cc1 | {
"ESOL (logS)": -7.048467400000002,
"LogP": 3.4754000000000023,
"Molecular Weight": 255.317,
"QED": 0.8312305802865038
} | C16H17NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(CCc1ccc(O)cc1)N1CCC(CN2CCC(O)CC2)CC1 | {
"ESOL (logS)": -7.848053000000001,
"LogP": 2.8820000000000014,
"Molecular Weight": 346.51500000000016,
"QED": 0.8314314715520926
} | C21H34N2O2 | ['[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCC(O)CC1'] | [['[4*]C(C)CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 | {
"ESOL (logS)": -6.170360000000002,
"LogP": 2.3516000000000004,
"Molecular Weight": 400.46000000000026,
"QED": 0.7223394998868188
} | C19H20N4O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2sc3c(c2c1=O)CC(C)(C)OC3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2sc3c(c2c1=O)CC(C)(C)OC3', ['8', '9']]] |
O=C(C1CCCCC1)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -3.1700063999999992,
"LogP": 1.9322,
"Molecular Weight": 253.34199999999993,
"QED": 0.7165193744494334
} | C14H23NO3 | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CSc1ncnc2c1cnn2CCCCO | {
"ESOL (logS)": -5.3876002,
"LogP": 1.3206999999999998,
"Molecular Weight": 238.31599999999997,
"QED": 0.48332565035248576
} | C10H14N4OS | ['[11*]SC', '[9*]n1ncc2c([14*])ncnc21', '[8*]CCCCO'] | [['[8*]CCCCO', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']], ['[11*]SC', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2Cl)c2cc[nH]c2c1=O | {
"ESOL (logS)": -7.824325400000003,
"LogP": 4.382800000000003,
"Molecular Weight": 428.8970000000001,
"QED": 0.5225438184377647
} | C21H17ClN2O4S | ['[16*]c1cn(C)c(=O)c2[nH]ccc12', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[16*]c1cn(C)c(=O)c2[nH]ccc12', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['16', '16']]] |
CCOc1ccc(CNc2ccc(N3CCCC3=O)cc2)cc1 | {
"ESOL (logS)": -8.349707400000002,
"LogP": 3.824200000000003,
"Molecular Weight": 310.397,
"QED": 0.8815366904632779
} | C19H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOc1ccc(NC(=O)c2cccc(OC)c2)c(N)c1 | {
"ESOL (logS)": -6.7641442000000005,
"LogP": 2.928400000000001,
"Molecular Weight": 286.331,
"QED": 0.8287787827763726
} | C16H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(Cn2c(C(=O)O)c(CNCC(C)c3ccccc3)c3ccc(OC)cc32)cc1 | {
"ESOL (logS)": -12.958988600000005,
"LogP": 5.298300000000005,
"Molecular Weight": 458.55800000000016,
"QED": 0.3374773976142094
} | C28H30N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', '[6*]C(=O)O', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])C', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2ccc([16*]... |
CC(C)S(=O)(=O)Nc1ccccc1N1CCNC(=O)C1 | {
"ESOL (logS)": -4.734683,
"LogP": 0.7728999999999997,
"Molecular Weight": 297.3800000000001,
"QED": 0.860356954223874
} | C13H19N3O3S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCNC(=O)C1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(c1ccsc1)N1CC2CN(c3ccccc3)C(=O)C2C1 | {
"ESOL (logS)": -4.623195800000001,
"LogP": 2.4831000000000003,
"Molecular Weight": 312.3940000000001,
"QED": 0.8546122708884514
} | C17H16N2O2S | ['[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([10*])C(=O)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1ccccc1', ['10', '16']]] |
CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OCC | {
"ESOL (logS)": -9.798301400000001,
"LogP": 2.550200000000001,
"Molecular Weight": 347.3670000000001,
"QED": 0.7016234325206933
} | C18H21NO6 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '... |
Cn1cc(C(=O)Nc2ccccc2Br)c(C(F)(F)F)n1 | {
"ESOL (logS)": -5.390187400000001,
"LogP": 3.4537000000000013,
"Molecular Weight": 348.122,
"QED": 0.9037517938215056
} | C12H9BrF3N3O | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
COc1c(Cl)cccc1NC(=O)NCc1cc(C(C)C)no1 | {
"ESOL (logS)": -7.533907000000002,
"LogP": 3.7817000000000016,
"Molecular Weight": 323.7800000000001,
"QED": 0.8774921840527736
} | C15H18ClN3O3 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1'... |
O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -8.001724000000001,
"LogP": 3.0092000000000017,
"Molecular Weight": 326.44000000000017,
"QED": 0.8170799243294065
} | C20H26N2O2 | ['[1*]C(=O)C[8*]', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '10']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1', ['15', '16']]] |
O=C1C[C@@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21 | {
"ESOL (logS)": -7.517601200000005,
"LogP": 5.000200000000007,
"Molecular Weight": 542.4960000000003,
"QED": 0.20668841466546045
} | C30H22O10 | ['[13*][C@@H]1CC(=O)c2c(O)cc(O)cc2O1', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', '[16*]c1ccc(O)cc1'] | [['[13*][C@@H]1CC(=O)c2c(O)cc(O)cc2O1', '[16*]c1ccc(O)c([16*])c1', ['13', '16']], ['[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', '[16*]c1ccc(O)cc1', ['13', '16']], ['[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', ['16', '16']]] |
CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1O | {
"ESOL (logS)": -15.785912800000006,
"LogP": 5.375800000000006,
"Molecular Weight": 418.5740000000002,
"QED": 0.3026611041111082
} | C25H38O5 | ['[7*]=C(C)CCC(=O)C(C)(C)CCCC(C)=O', '[7*]=CCCC(=[7*])C', '[7*]=CCCC1=CC(=O)OC1O'] | [['[7*]=C(C)CCC(=O)C(C)(C)CCCC(C)=O', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC1=CC(=O)OC1O', ['7', '7']]] |
COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc2c(cc1Br)OCO2 | {
"ESOL (logS)": -5.491538200000001,
"LogP": 3.167300000000002,
"Molecular Weight": 404.21600000000007,
"QED": 0.7200205466391638
} | C18H14BrNO5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1cc2c(cc1Br)OCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1Br)OCO2', ['6', '16']]] |
CCC(C)n1cc(C(=O)N2CCCC2)c(=O)c2c(N)cccc21 | {
"ESOL (logS)": -5.4312271999999995,
"LogP": 2.7907,
"Molecular Weight": 313.40099999999995,
"QED": 0.8859708159732036
} | C18H23N3O2 | ['[8*]C(C)CC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]C(C)CC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]] |
CC(C)CC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C | {
"ESOL (logS)": -7.552183800000001,
"LogP": 2.4326,
"Molecular Weight": 344.4590000000002,
"QED": 0.8743090190487313
} | C19H28N4O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[4*]CC[8*]', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']]] |
CCC(Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(C)n1 | {
"ESOL (logS)": -8.2012288,
"LogP": 2.1455200000000003,
"Molecular Weight": 433.47600000000017,
"QED": 0.3284093477225011
} | C21H23N9O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O', '[14*]c1cccc(C)n1'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[4*]C([8*])CC', '[14*]c1cccc... |
CCN(C(=O)Cc1ccc(NCc2ncnn2C)cc1)c1ccccc1 | {
"ESOL (logS)": -8.6948796,
"LogP": 3.022800000000001,
"Molecular Weight": 349.43800000000005,
"QED": 0.7121062972149684
} | C20H23N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncnn1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])... |
CCCC(=O)c1ccc(OCC(=O)O)c(C)c1C | {
"ESOL (logS)": -7.300096,
"LogP": 2.749640000000001,
"Molecular Weight": 250.29399999999993,
"QED": 0.7883630300398131
} | C14H18O4 | ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c(C)c1C', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1C', ['3', '16']], ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c(C)c1C', ['6', '16']]] |
COc1ccc(C(=O)NCCCn2c(C)nc3ccccc32)cc1 | {
"ESOL (logS)": -7.954309800000001,
"LogP": 3.173420000000002,
"Molecular Weight": 323.396,
"QED": 0.7089476280383741
} | C19H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1c(C)nc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
CSc1ccc(C(C)NCc2nnc3n2CCCCC3)cc1F | {
"ESOL (logS)": -7.558945800000002,
"LogP": 3.716300000000003,
"Molecular Weight": 334.46400000000006,
"QED": 0.8465105457690393
} | C17H23FN4S | ['[11*]SC', '[16*]c1ccc([16*])c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])c(F)c1', ['11', '16']]] |
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -19.98128099999999,
"LogP": 11.712499999999984,
"Molecular Weight": 788.1299999999995,
"QED": 0.09111133081746838
} | C53H72O3P+ | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[1*]C(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['8', '15']]] |
Cc1ccccc1/N=C(\S)NCCC1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -9.321543000000004,
"LogP": 4.804220000000004,
"Molecular Weight": 367.5620000000001,
"QED": 0.43576102116851884
} | C22H29N3S | ['[5*]N/C(S)=N/c1ccccc1C', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N/C(S)=N/c1ccccc1C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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