smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCC#Cc1ccccc1C(F)(F)F)c1ccncc1 | {
"ESOL (logS)": -4.8240772000000005,
"LogP": 2.881900000000001,
"Molecular Weight": 304.27099999999996,
"QED": 0.8669188591215445
} | C16H11F3N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C(F)(F)F', '[4*]CC#Cc1ccccc1[16*]', ['8', '16']]] |
O=C(COc1ccc(Br)cc1)OCCc1cccnc1 | {
"ESOL (logS)": -7.995891,
"LogP": 3.008800000000001,
"Molecular Weight": 336.18500000000006,
"QED": 0.7611591797517551
} | C15H14BrNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCNc1c(NC(=O)c2cccc(F)c2)c(=O)oc2ccccc12 | {
"ESOL (logS)": -6.7054334,
"LogP": 3.616200000000001,
"Molecular Weight": 326.32700000000006,
"QED": 0.7184840657167053
} | C18H15FN2O3 | ['[4*]CC', '[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cn1cc(C2CCCN2C(=O)Cn2c(=O)n(C)c3ccccc32)cn1 | {
"ESOL (logS)": -4.673709799999999,
"LogP": 1.4371999999999998,
"Molecular Weight": 339.399,
"QED": 0.7251553708162292
} | C18H21N5O2 | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cccc(O)c3OC)c(OC)c2)ccc1O | {
"ESOL (logS)": -12.933472600000004,
"LogP": 3.680700000000003,
"Molecular Weight": 584.6180000000003,
"QED": 0.2618581568967025
} | C31H36O11 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1OC[C@@H]2[C@H]1CO[C@H]2[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*][C@@H](CO)[C@H]([8*])O', '[16*]c1cccc(O)c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*][C@@H](CO)[C@H]([8*])O', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc(O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([... |
COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)c(=O)c12 | {
"ESOL (logS)": -3.7798948,
"LogP": 1.9966000000000004,
"Molecular Weight": 332.26400000000007,
"QED": 0.44873400359488685
} | C16H12O8 | ['[3*]OC', '[14*]c1oc2cc(O)cc([16*])c2c(=O)c1O', '[16*]c1cc(O)c(O)c(O)c1'] | [['[3*]OC', '[14*]c1oc2cc(O)cc([16*])c2c(=O)c1O', ['3', '16']], ['[14*]c1oc2cc(O)cc([16*])c2c(=O)c1O', '[16*]c1cc(O)c(O)c(O)c1', ['14', '16']]] |
Cc1ncc(Cc2nc(C3CC3)nn2Cc2ccccc2)c(=O)[nH]1 | {
"ESOL (logS)": -6.5139624000000005,
"LogP": 2.18632,
"Molecular Weight": 321.384,
"QED": 0.7812843855262468
} | C18H19N5O | ['[16*]c1cnc(C)[nH]c1=O', '[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cnc(C)[nH]c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CS(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1 | {
"ESOL (logS)": -6.486946,
"LogP": 1.1066999999999994,
"Molecular Weight": 307.375,
"QED": 0.8105555978523931
} | C14H17N3O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)N3CCCC3)c2=O)cc1 | {
"ESOL (logS)": -7.329601600000003,
"LogP": 3.5519000000000016,
"Molecular Weight": 433.5330000000003,
"QED": 0.49444074394929255
} | C24H23N3O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C[C@H]1CC[C@@H](C)CN1C(=O)[C@@H](C)Sc1ccccn1 | {
"ESOL (logS)": -5.610006200000001,
"LogP": 3.209200000000002,
"Molecular Weight": 278.421,
"QED": 0.7960394623547148
} | C15H22N2OS | ['[5*]N1C[C@H](C)CC[C@@H]1C', '[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1C[C@H](C)CC[C@@H]1C', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)c2cnn(C)c2n1 | {
"ESOL (logS)": -4.632709400000001,
"LogP": 2.807220000000001,
"Molecular Weight": 302.28400000000005,
"QED": 0.7915994855385302
} | C15H12F2N4O | ['[16*]c1cc(C)nc2c1cnn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1cnn2C', ['6', '16']]] |
CCCCCCCCCCCCCCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -25.158428400000005,
"LogP": 8.745400000000005,
"Molecular Weight": 664.9720000000001,
"QED": 0.0942013563134158
} | C41H64N2O5 | ['[1*]C(=O)[C@H](CCCCCCCCCCCCCCC)C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[C@H]1c2ccccc2C[C@H]1O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CCCCCCCCCCCCCCC)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H](CCCCCCCCCCCCCCC)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '... |
CCN(CC)Cc1ccc(OCCCCCCCCN2CCCCC2)cc1 | {
"ESOL (logS)": -15.936831600000003,
"LogP": 5.733700000000006,
"Molecular Weight": 374.61300000000017,
"QED": 0.38654196468469615
} | C24H42N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ... |
CC1CN(Cc2ccc(Br)cc2)CC(C)O1 | {
"ESOL (logS)": -4.876750400000001,
"LogP": 3.058300000000002,
"Molecular Weight": 284.197,
"QED": 0.8272950011147756
} | C13H18BrNO | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccccc4F)cc3)ccc2n1 | {
"ESOL (logS)": -9.2452964,
"LogP": 3.517900000000002,
"Molecular Weight": 430.4870000000001,
"QED": 0.35622317153085176
} | C24H23FN6O | ['[16*]c1ccc2nc(N)nc(N)c2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(N)nc(N)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc... |
COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3C2c2cc(OC)ccc2OC)cc1 | {
"ESOL (logS)": -12.624617800000003,
"LogP": 5.523800000000004,
"Molecular Weight": 543.6490000000002,
"QED": 0.2662364478858513
} | C29H29N5O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cc([16*])ccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cc([16*])ccc1[16*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[... |
CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.163579200000001,
"LogP": 2.3606,
"Molecular Weight": 345.22600000000017,
"QED": 0.9114881012610195
} | C15H18Cl2N2O3 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
Cc1cc(-c2nnc(NC(=O)COc3ccccc3)o2)nn1C | {
"ESOL (logS)": -6.086058,
"LogP": 1.7960199999999997,
"Molecular Weight": 313.31700000000006,
"QED": 0.771413935977908
} | C15H15N5O3 | ['[14*]c1cc(C)n(C)n1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1cc(C)n(C)n1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
COc1cc(/C=N/c2ccccc2C(=O)NNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC | {
"ESOL (logS)": -11.625416400000006,
"LogP": 5.421500000000004,
"Molecular Weight": 490.9470000000003,
"QED": 0.2527840746722901
} | C26H23ClN4O4 | ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)NNc1ccnc2cc(Cl)ccc12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)NNc1ccnc2cc(Cl)ccc12', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['6', ... |
CC(C)C(Sc1nncn1C1CC1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.069377600000001,
"LogP": 1.5885,
"Molecular Weight": 310.4230000000001,
"QED": 0.7729998625222273
} | C14H22N4O2S | ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
O=C(C1CCCCN1C(=O)C1Cc2ccccc2O1)N1CCOCC1 | {
"ESOL (logS)": -3.9662482000000012,
"LogP": 1.2299999999999995,
"Molecular Weight": 344.41100000000023,
"QED": 0.8096905751746866
} | C19H24N2O4 | ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']]] |
CC1CCOCCN1C(=O)c1ccoc1Br | {
"ESOL (logS)": -3.6131272,
"LogP": 2.2931,
"Molecular Weight": 288.14099999999996,
"QED": 0.795979212259699
} | C11H14BrNO3 | ['[5*]N1CCOCCC1C', '[1*]C([6*])=O', '[16*]c1ccoc1Br'] | [['[1*]C([6*])=O', '[5*]N1CCOCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1Br', ['6', '16']]] |
Cn1ccc(C(=O)N2CC3CCCC3(COc3ccccn3)C2)n1 | {
"ESOL (logS)": -5.839612000000001,
"LogP": 2.1364,
"Molecular Weight": 326.40000000000003,
"QED": 0.8635132307801012
} | C18H22N4O2 | ['[14*]c1ccn(C)n1', '[1*]C([6*])=O', '[5*]N1CC2CCCC2([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCC2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CC2CCCC2([15*])C1', ['8', '15']]] |
Cc1c(F)c(F)c(C(=O)N2CCN(C)CC2)c(C)c1Cl | {
"ESOL (logS)": -3.9773256000000003,
"LogP": 2.6226400000000014,
"Molecular Weight": 302.75199999999995,
"QED": 0.7446509029992
} | C14H17ClF2N2O | ['[16*]c1c(C)c(Cl)c(C)c(F)c1F', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(Cl)c(C)c(F)c1F', ['6', '16']]] |
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -11.941351000000004,
"LogP": 5.523000000000005,
"Molecular Weight": 499.65500000000037,
"QED": 0.38146233267279267
} | C31H37N3O3 | ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3', ['3', '15']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], [... |
COc1cc2c(Nc3ncc(Oc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1 | {
"ESOL (logS)": -13.836877600000005,
"LogP": 5.243100000000005,
"Molecular Weight": 539.6330000000003,
"QED": 0.24771461577574663
} | C27H30FN5O4S | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])s1', ['3', '14']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']],... |
CSc1ccc(C)c(C(=O)N(CC2CCCO2)c2ccncc2)c1 | {
"ESOL (logS)": -7.880040400000002,
"LogP": 3.937720000000003,
"Molecular Weight": 342.46399999999994,
"QED": 0.772083554349603
} | C19H22N2O2S | ['[11*]SC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]SC', '[16*]c1ccc(C)c([16*])c1', ['11', '16']]] |
O=C(CNC(=O)Nc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 | {
"ESOL (logS)": -18.075613999999998,
"LogP": 4.1959000000000035,
"Molecular Weight": 862.9349999999996,
"QED": 0.10339216839067267
} | C46H48F2N8O7 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[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@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O'... |
COc1cccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc34)cc2)c1 | {
"ESOL (logS)": -10.875087200000003,
"LogP": 6.692400000000005,
"Molecular Weight": 479.4960000000002,
"QED": 0.14177599136510943
} | C27H21N5O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2cc... |
COc1ccc(F)c(NC(=O)C2CCN(C(C)=O)CC2)c1 | {
"ESOL (logS)": -4.9005402,
"LogP": 2.0313,
"Molecular Weight": 294.326,
"QED": 0.9276999044823568
} | C15H19FN2O3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cc(NC(=O)c2ccc(Cl)cn2)cc([C@]2(C(F)F)N=C(N)O[C@H]3C[C@H]32)c1F | {
"ESOL (logS)": -7.257852600000002,
"LogP": 3.6286200000000015,
"Molecular Weight": 424.8100000000001,
"QED": 0.7839245398935778
} | C19H16ClF3N4O2 | ['[16*]c1cc([16*])c(F)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', '[13*]C1([13*])N=C(N)O[C@H]2C[C@H]21', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[8*]C(F)F', '[13*]C1([13*])N=C(N)O[C@H]2C[C@H]21', ['8', '13']], ['[13*]C1([13*])N=C(N)O[C@H]2C[C@H]21', '[16*]c1cc([16*])c(F)c(C)c1', ['13', '16']]] |
CN(C1CCCCC1)S(=O)(=O)NCC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.252981799999999,
"LogP": 1.8630999999999993,
"Molecular Weight": 343.42400000000004,
"QED": 0.8274814537668829
} | C15H22FN3O3S | ['[5*]NS(=O)(=O)N([5*])C', '[15*]C1CCCCC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]NS(=O)(=O)N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1cccc(N2CCN(CCCSc3ccc(F)cc3)CC2)c1 | {
"ESOL (logS)": -9.014161400000003,
"LogP": 4.438520000000004,
"Molecular Weight": 344.4990000000001,
"QED": 0.5650017308396063
} | C20H25FN2S | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CCNC(=O)c1nc(C(=O)NC2CCCCC2)cs1 | {
"ESOL (logS)": -5.380401199999999,
"LogP": 1.9552999999999996,
"Molecular Weight": 281.3809999999999,
"QED": 0.8858851490079643
} | C13H19N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
Nc1noc(C2CN3CCN2CC3)n1 | {
"ESOL (logS)": -0.9025841999999996,
"LogP": -0.6759000000000002,
"Molecular Weight": 195.22599999999997,
"QED": 0.6401188667044536
} | C8H13N5O | ['[14*]c1nc(N)no1', '[13*]C1CN2CCN1CC2'] | [['[13*]C1CN2CCN1CC2', '[14*]c1nc(N)no1', ['13', '14']]] |
Cc1ccc(NC(=O)Cn2c(C)nc3ccccc3c2=O)cc1Cl | {
"ESOL (logS)": -5.931574800000002,
"LogP": 3.3054400000000017,
"Molecular Weight": 341.7980000000001,
"QED": 0.7945587352337334
} | C18H16ClN3O2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc2c1=O', ['8', '9']]] |
Cc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccc(Cl)cc4)nn3)ccc12 | {
"ESOL (logS)": -10.053394800000003,
"LogP": 5.5618200000000035,
"Molecular Weight": 429.9110000000001,
"QED": 0.38325917710984275
} | C24H20ClN5O | ['[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[7*]=CC[8*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', ['3', '16']], ['[7*]=CC[8*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CN(C)c1ccc(C#CCNC(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -5.0569462000000005,
"LogP": 2.4105000000000008,
"Molecular Weight": 270.3759999999999,
"QED": 0.8555030909458448
} | C17H22N2O | ['[5*]N(C)C', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[4*]CC#Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
O=C1CCC(C(=O)N2CCC(COc3ccccc3)CC2)CN1 | {
"ESOL (logS)": -5.650712200000001,
"LogP": 1.8302000000000003,
"Molecular Weight": 316.4010000000001,
"QED": 0.9217872875236729
} | C18H24N2O3 | ['[15*]C1CCC(=O)NC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cc(CCNC(=O)C2CCCO2)ccc1C | {
"ESOL (logS)": -6.068721,
"LogP": 1.8413199999999996,
"Molecular Weight": 263.337,
"QED": 0.881509321487252
} | C15H21NO3 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)N3CCN(C)CC3)ccn2)c(F)c1 | {
"ESOL (logS)": -9.199446000000002,
"LogP": 3.813100000000002,
"Molecular Weight": 480.5150000000003,
"QED": 0.541154034621062
} | C26H26F2N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 | {
"ESOL (logS)": -11.3050152,
"LogP": 4.161800000000003,
"Molecular Weight": 556.6259999999999,
"QED": 0.44543609149838337
} | C27H39F3N4O5 | ['[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C(=O)CCC(F)(F)F', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*][C@... |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1 | {
"ESOL (logS)": -10.584989600000004,
"LogP": 4.694800000000004,
"Molecular Weight": 505.6880000000003,
"QED": 0.4862866155016654
} | C28H35N5O2S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[14*]c1nc2c([14*])nccc2s1', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c... |
COc1cc(Cl)ccc1C(=S)Nc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.019164600000002,
"LogP": 4.044400000000002,
"Molecular Weight": 322.7730000000001,
"QED": 0.5225028119703194
} | C14H11ClN2O3S | ['[3*]OC', '[5*]NC(=S)c1ccc(Cl)cc1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]OC', '[5*]NC(=S)c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]NC(=S)c1ccc(Cl)cc1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cnc(OC)nc4)ccc3n2C)c1 | {
"ESOL (logS)": -9.711099400000005,
"LogP": 5.789400000000005,
"Molecular Weight": 481.5770000000002,
"QED": 0.29753400159564564
} | C28H23N3O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1c(C#Cc2ccsc2)c2cc([16*])ccc2n1C', '[14*]c1ncc([16*])cn1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[14*]c1c(C#Cc2ccsc2)c2cc([16*])ccc2n1C', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']], ['[14*]c1c(C#Cc2ccsc2)c2cc([16*])ccc2n1C', '[14*]c1ncc([16*])cn1', ['... |
CC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.243856000000001,
"LogP": 3.0267000000000017,
"Molecular Weight": 332.425,
"QED": 0.9150139182468106
} | C17H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCn1c(SCc2ccccc2C)nc2ccccc2c1=O | {
"ESOL (logS)": -6.991402000000002,
"LogP": 4.017120000000003,
"Molecular Weight": 310.4220000000001,
"QED": 0.5391348236499124
} | C18H18N2OS | ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
Oc1ncnc2c1ncn2Cc1ccccc1 | {
"ESOL (logS)": -3.3222077999999997,
"LogP": 1.5801999999999998,
"Molecular Weight": 226.239,
"QED": 0.7201549845221221
} | C12H10N4O | ['[9*]n1cnc2c(O)ncnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2c(O)ncnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)C(=O)NCCC(=O)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -7.6795478,
"LogP": 2.7598000000000003,
"Molecular Weight": 342.399,
"QED": 0.8418080114260656
} | C18H22N4O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC1CCCCC1 | {
"ESOL (logS)": -7.781890600000004,
"LogP": 3.834000000000003,
"Molecular Weight": 358.46300000000025,
"QED": 0.7602443319881156
} | C19H22N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', ['6', '14']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']], ['[11*]S[11*]', '[9*]n1nc([14*])c([16*])cc1=O', ['11', '16']]] |
CC(C)c1noc(OCC(=O)N2CCN(C(C#N)C(C)C)CC2)n1 | {
"ESOL (logS)": -6.693963,
"LogP": 1.2641799999999999,
"Molecular Weight": 335.40800000000013,
"QED": 0.7720113107733764
} | C16H25N5O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C(C#N)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc([14*])n1', ['3', '14']], ['[4*]C(C#N)C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1cc(OCC(=O)NC[C@@H]2COc3ccccc3O2)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.4498486,
"LogP": 2.238219999999999,
"Molecular Weight": 358.35000000000014,
"QED": 0.6278390163623377
} | C18H18N2O6 | ['[16*]c1ccc([N+](=O)[O-])c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1'] | [['[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([N+](=O)[O-])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1', ['8', '13']]] |
Cn1cc(NC(=O)c2ccc(Br)cc2F)cn1 | {
"ESOL (logS)": -4.525933000000001,
"LogP": 2.5740000000000007,
"Molecular Weight": 298.115,
"QED": 0.9259869635878135
} | C11H9BrFN3O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']]] |
COc1cccc(Nc2cnccc2NS(C)(=O)=O)c1 | {
"ESOL (logS)": -6.2860966000000005,
"LogP": 2.2053000000000003,
"Molecular Weight": 293.34800000000007,
"QED": 0.8830980762203121
} | C13H15N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']]] |
CCOc1nc(C2CC2)nc(NC(C)CC)c1N | {
"ESOL (logS)": -6.973684199999999,
"LogP": 2.5453,
"Molecular Weight": 250.34599999999998,
"QED": 0.8113359691885453
} | C13H22N4O | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[4*]C(C)CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['3', '14']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['5', '14']], ['[14*]c1nc([14*])c(N)c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1cc2c(c(OC)c1Br)CCO2 | {
"ESOL (logS)": -4.2411698,
"LogP": 2.4012000000000002,
"Molecular Weight": 259.099,
"QED": 0.815758010379648
} | C10H11BrO3 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1Br)CCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c([16*])c1Br)CCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1Br)CCO2', ['3', '16']]] |
COc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)CCC2)cc1 | {
"ESOL (logS)": -6.413560800000002,
"LogP": 3.9889000000000028,
"Molecular Weight": 328.79900000000015,
"QED": 0.85456532698504
} | C18H17ClN2O2 | ['[3*]OC', '[6*]C(=O)N1CCCC(c2ccc([16*])cc2)=N1', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[6*]C(=O)N1CCCC(c2ccc([16*])cc2)=N1', ['3', '16']], ['[6*]C(=O)N1CCCC(c2ccc([16*])cc2)=N1', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
OCc1ccn2cc(Cc3ccc(Cl)cc3)nc2c1 | {
"ESOL (logS)": -5.4215610000000005,
"LogP": 3.070800000000001,
"Molecular Weight": 272.735,
"QED": 0.7956166477273721
} | C15H13ClN2O | ['[8*]CO', '[14*]c1cn2ccc([16*])cc2n1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[14*]c1cn2ccc([16*])cc2n1', ['8', '14']], ['[8*]CO', '[14*]c1cn2ccc([16*])cc2n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N(C)C)CC3)c1C/C=C/CCC2 | {
"ESOL (logS)": -7.872607000000006,
"LogP": 4.953320000000005,
"Molecular Weight": 498.06700000000046,
"QED": 0.5880289550473584
} | C28H36ClN3O3 | ['[16*]c1cc(Cl)cc2c1C/C=C/CCCc1cc(C)[nH]c(=O)c1CNC2=O', '[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N(C)C'] | [['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc2c1C/C=C/CCCc1cc(C)[nH]c(=O)c1CNC2=O', ['3', '16']], ['[5*]N(C)C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']]] |
N#Cc1cc(NC(=O)Nc2cn[nH]c2)ccc1OCC(F)(F)F | {
"ESOL (logS)": -6.160432400000001,
"LogP": 2.866480000000001,
"Molecular Weight": 325.25,
"QED": 0.8039095431307925
} | C13H10F3N5O2 | ['[16*]c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCCN(C)CCCNc4ccnc5cc(Cl)ccc45)[C@@]13C)[C@H](OC(C)=O)C[C@@H]1C[C@H](N(C)C)CC[C@@]12C | {
"ESOL (logS)": -18.925992,
"LogP": 8.710600000000007,
"Molecular Weight": 737.4699999999997,
"QED": 0.16162246880634287
} | C43H65ClN4O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[4*]CCC[C@H]([8*])C', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[3*]O[3*]', '[1*]C(C)=O', '[5*]N(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2C[C@H]([15*])[C@]2(C)[C@... |
CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1 | {
"ESOL (logS)": -4.2493794000000005,
"LogP": 1.9585999999999995,
"Molecular Weight": 305.39700000000016,
"QED": 0.8355519626276765
} | C17H24FN3O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C(NC1CC1)c1ccc(N2CCC(COc3cccc(F)c3)CC2)nc1 | {
"ESOL (logS)": -8.387757,
"LogP": 3.4083000000000023,
"Molecular Weight": 369.44000000000005,
"QED": 0.8478672560600056
} | C21H24FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1ccc([16*])cn1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([1... |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2ccccc2)c1 | {
"ESOL (logS)": -16.325552200000004,
"LogP": 5.027220000000004,
"Molecular Weight": 551.6780000000002,
"QED": 0.2626809899442035
} | C32H39F2N3O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]',... |
O=C([O-])c1ccc(N2C(=O)/C(=C/C3=c4ccccc4=[NH+]C3)SC2=S)cc1O | {
"ESOL (logS)": -3.088453800000001,
"LogP": -1.4309999999999992,
"Molecular Weight": 396.44900000000007,
"QED": 0.4880651270283224
} | C19H12N2O4S2 | ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])c(O)c1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=CC1=c2ccccc2=[NH+]C1'] | [['[6*]C(=O)[O-]', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=CC1=c2ccccc2=[NH+]C1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc([16*])c(O)c1', ['10', '16']]] |
CCCS(=O)(=O)N(C)Cc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -6.2951678,
"LogP": 0.9571,
"Molecular Weight": 270.354,
"QED": 0.835578252192559
} | C12H18N2O3S | ['[12*]S(=O)(=O)CCC', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N(C)CCC(F)(F)F | {
"ESOL (logS)": -8.718837600000004,
"LogP": 4.884800000000003,
"Molecular Weight": 360.22800000000007,
"QED": 0.6975362691800051
} | C13H14Cl2F3NOS | ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N([5*])C', '[4*]CCC(F)(F)F'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', ['11', '16']]] |
COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"ESOL (logS)": -8.476586600000001,
"LogP": 2.2488,
"Molecular Weight": 403.52300000000025,
"QED": 0.7535058364969205
} | C22H33N3O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OCO2', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
CCOC(=O)C(C)(C)N1C(=O)C(CC)Oc2cccc(N)c21 | {
"ESOL (logS)": -5.6355794,
"LogP": 2.1145,
"Molecular Weight": 306.362,
"QED": 0.6803396345581937
} | C16H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C)(C)N1C(=O)C([13*])Oc2cccc(N)c21', '[8*]CC'] | [['[1*]C(=O)C(C)(C)N1C(=O)C([13*])Oc2cccc(N)c21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CC', '[1*]C(=O)C(C)(C)N1C(=O)C([13*])Oc2cccc(N)c21', ['8', '13']]] |
COCC(C)NC(=O)c1ccccc1-c1ncc[nH]1 | {
"ESOL (logS)": -5.9777978,
"LogP": 1.8414,
"Molecular Weight": 259.309,
"QED": 0.8606365416228391
} | C14H17N3O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C)NC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 | {
"ESOL (logS)": -3.0824111999999992,
"LogP": 1.1466999999999996,
"Molecular Weight": 210.32099999999994,
"QED": 0.7175452286011827
} | C12H22N2O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@H]2CNC[C@@H](C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]2CNC[C@@H](C1)C2', ['6', '15']]] |
C/C(=C/[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@@H]52)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O)C(=O)O | {
"ESOL (logS)": -5.228208200000003,
"LogP": 2.0161999999999995,
"Molecular Weight": 542.5810000000005,
"QED": 0.39250964045186615
} | C29H34O10 | ['[7*]=C(C)C(=O)O', '[7*]=C[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@H]25)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O'] | [['[7*]=C(C)C(=O)O', '[7*]=C[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@H]25)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O', ['7', '7']]] |
C=CCCCN(C)C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -7.046854600000001,
"LogP": 3.2730000000000015,
"Molecular Weight": 254.33300000000003,
"QED": 0.6057614516780815
} | C16H18N2O | ['[4*]CCCC=C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
N#Cc1ccc(-c2cccc3ncnn23)c(F)c1 | {
"ESOL (logS)": -3.3094554,
"LogP": 2.4070799999999997,
"Molecular Weight": 238.22499999999997,
"QED": 0.6537359184583836
} | C13H7FN4 | ['[16*]c1ccc(C#N)cc1F', '[14*]c1cccc2ncnn12'] | [['[14*]c1cccc2ncnn12', '[16*]c1ccc(C#N)cc1F', ['14', '16']]] |
CC(C)CNC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1 | {
"ESOL (logS)": -6.4227631999999995,
"LogP": 1.2223000000000002,
"Molecular Weight": 253.34099999999998,
"QED": 0.7865392338745835
} | C14H22FN2O+ | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN/C(=N\C#N)NCCNc1nccc(N)n1 | {
"ESOL (logS)": -3.0360268000000006,
"LogP": -0.8832199999999988,
"Molecular Weight": 234.26700000000002,
"QED": 0.23055310118218073
} | C9H14N8 | ['[5*]N/C(=N/C#N)NC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nccc(N)n1'] | [['[4*]CC[4*]', '[5*]N/C(=N/C#N)NC', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc(N)n1', ['5', '14']]] |
CCOCc1cccc(S(=O)(=O)N2CCSCC2)c1 | {
"ESOL (logS)": -6.3800626000000005,
"LogP": 1.9606000000000001,
"Molecular Weight": 301.43300000000005,
"QED": 0.833919377710514
} | C13H19NO3S2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCSCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCSCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
C[S+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"ESOL (logS)": -8.039725600000004,
"LogP": 5.210700000000004,
"Molecular Weight": 336.93300000000005,
"QED": 0.7048731626944847
} | C17H19ClNS2+ | ['[4*]CCC[S+](C)C', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21'] | [['[4*]CCC[S+](C)C', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', ['4', '5']]] |
CCCS(=O)(=O)NCC1CCCCN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.523223,
"LogP": 2.1053999999999995,
"Molecular Weight": 320.45500000000004,
"QED": 0.8415150732630459
} | C14H28N2O4S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[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*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1ccc(-c2oc3ccc(OCc4cccc(C(F)(F)F)c4)cc3c2C(=O)O)cc1 | {
"ESOL (logS)": -10.143276600000002,
"LogP": 6.704220000000004,
"Molecular Weight": 426.3900000000001,
"QED": 0.3855812261226345
} | C24H17F3O4 | ['[16*]c1ccc(C)cc1', '[14*]c1oc2ccc([16*])cc2c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1ccc(... |
O=S(=O)(c1ccc(Br)s1)n1cccn1 | {
"ESOL (logS)": -4.032418399999999,
"LogP": 1.9440999999999997,
"Molecular Weight": 293.167,
"QED": 0.8500218579389448
} | C7H5BrN2O2S2 | ['O=S(=O)(c1ccc(Br)s1)n1cccn1'] | [] |
COc1ccccc1CCn1cnc2c(c1=O)CN(S(=O)(=O)N1CCCCC1)CC2 | {
"ESOL (logS)": -7.563327200000002,
"LogP": 1.5833999999999997,
"Molecular Weight": 432.54600000000033,
"QED": 0.6920532984562997
} | C21H28N4O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]CC[8*]', '[9*]n1cnc2c(c1=O)CN(S(=O)(=O)N1CCCCC1)CC2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC[8*]', '[9*]n1cnc2c(c1=O)CN(S(=O)(=O)N1CCCCC1)CC2', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cnn(CC2CC2)c1NC(=O)CCc1ccccc1 | {
"ESOL (logS)": -7.7718016,
"LogP": 3.1728200000000015,
"Molecular Weight": 283.375,
"QED": 0.8847953296039631
} | C17H21N3O | ['[9*]n1ncc(C)c1[14*]', '[8*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc(C)c1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1ncc(C)c1[14*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C)c(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1 | {
"ESOL (logS)": -8.351488400000001,
"LogP": 3.0117400000000014,
"Molecular Weight": 414.5310000000001,
"QED": 0.6719822005062351
} | C21H26N4O3S | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', ['8', '14']]] |
COC(=O)c1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1 | {
"ESOL (logS)": -5.9139138,
"LogP": 2.3565000000000005,
"Molecular Weight": 305.374,
"QED": 0.8013632197715568
} | C17H23NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(N2CCN[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 | {
"ESOL (logS)": -9.375969200000004,
"LogP": 4.257420000000002,
"Molecular Weight": 474.48300000000023,
"QED": 0.5563251070550925
} | C24H25F3N4O3 | ['[14*]c1cc(C)c2cc([16*])ccc2n1', '[5*]N1CCN[C@@H](C)C1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN[C@@H](C)C1', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['... |
COc1ccc(-c2nnc(Cc3nc(C(C)C)no3)o2)cc1 | {
"ESOL (logS)": -6.730683600000001,
"LogP": 2.8424000000000014,
"Molecular Weight": 300.31800000000004,
"QED": 0.7155151158560862
} | C15H16N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1nc2ccccc2[nH]1)c1cccnc1NCc1ccncc1 | {
"ESOL (logS)": -7.174042600000002,
"LogP": 3.2173000000000016,
"Molecular Weight": 344.3780000000001,
"QED": 0.5165417430469168
} | C19H16N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[14*]c1ncccc1[16*]', '[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']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COCCCNC(=O)c1cc(Cl)c2c(c1)OCO2 | {
"ESOL (logS)": -6.05059,
"LogP": 1.8349999999999997,
"Molecular Weight": 271.7,
"QED": 0.8304396582970441
} | C12H14ClNO4 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', ['6', '16']]] |
Cc1n[nH]c(C)c1CCCNC(=O)c1cnc(-c2ccncc2)nc1 | {
"ESOL (logS)": -7.315591999999999,
"LogP": 2.2411399999999997,
"Molecular Weight": 336.399,
"QED": 0.6730121331486861
} | C18H20N6O | ['[16*]c1c(C)n[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1nc(C(=O)NCC(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN | {
"ESOL (logS)": -6.638563800000002,
"LogP": 2.0376200000000004,
"Molecular Weight": 367.23600000000016,
"QED": 0.7508642491586941
} | C16H16Cl2N4O2 | ['[14*]c1cc([16*])c([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O', '[16*]c1ccc(Cl)cc1Cl', '[8*]CN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c(C)n1', ['6', '14']], ['[8*]CN', '[14*]c1cc([16*])c([16*])c(C)n1', ['8', '16']], ['[14*]c1cc([16*])c([16*])c(C)n1', '[16*]c1ccc(Cl)cc1Cl', ['16', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=... | {
"ESOL (logS)": -80.61387759999954,
"LogP": -36.96476000000045,
"Molecular Weight": 4586.721999999973,
"QED": 0.015272340162969283
} | C188H314N34O96 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)CCCC(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', [... |
CN(C(=O)c1ccc(-n2cccn2)cc1)c1nc2ccccc2s1 | {
"ESOL (logS)": -6.171222800000002,
"LogP": 3.758600000000002,
"Molecular Weight": 334.40400000000005,
"QED": 0.5730958366255107
} | C18H14N4OS | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)c1c(NCc2ccccc2)cc(C)oc1=O | {
"ESOL (logS)": -5.805831400000001,
"LogP": 2.762920000000001,
"Molecular Weight": 257.289,
"QED": 0.855491044919095
} | C15H15NO3 | ['[6*]C(C)=O', '[16*]c1cc(C)oc(=O)c1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)oc(=O)c1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc(C)oc(=O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc(-c2nc[nH]n2)cc1)c1scnc1C1CC1 | {
"ESOL (logS)": -6.194971000000001,
"LogP": 3.057900000000001,
"Molecular Weight": 311.3700000000001,
"QED": 0.7753773203848298
} | C15H13N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc[nH]n1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1csc(SCc2ccc(C(=O)O)cc2)n1 | {
"ESOL (logS)": -6.283698400000001,
"LogP": 3.442020000000003,
"Molecular Weight": 265.359,
"QED": 0.86027926377974
} | C12H11NO2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1c(NC(=O)c2nnn3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C | {
"ESOL (logS)": -7.993034200000005,
"LogP": 4.220720000000004,
"Molecular Weight": 504.51300000000026,
"QED": 0.5741189269587035
} | C24H27F3N6O3 | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnn2c1CCCc1cc([16*])ccc1-2', '[3*]OC(F)(F)F', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1nnn2c1CCCc1cc([16*])ccc1-2', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnn2c1CCCc1cc([16*])ccc1-2', ['6', '14']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[15*]C1CCCCC1', ['9', '15']]] |
CNC(=O)NCC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.705135,
"LogP": 2.3973999999999993,
"Molecular Weight": 341.415,
"QED": 0.7801428999656661
} | C18H23N5O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[... |
COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCC4)cc1 | {
"ESOL (logS)": -6.157460200000003,
"LogP": 3.236900000000002,
"Molecular Weight": 406.48600000000016,
"QED": 0.6655845320010727
} | C23H26N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2nc3c(c([14*])n2n1)CCC3', '[5*]N1CCC2(CC1)OCCO2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC2(CC1)OCCO2', '[14*]c1cc2nc3c(c([14*])n2n1)CCC3', ['5', '14']], ['[14*]c1cc2nc3c(c([14*])n2n1)CCC3', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O | {
"ESOL (logS)": -17.499802,
"LogP": -0.6554999999999971,
"Molecular Weight": 1075.2849999999996,
"QED": 0.03342851844640764
} | C50H66N12O11S2 | ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([15*])CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(=O)O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]([15*])CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['5', '15']], ['[1*]C([6*])=O', '[13*][... |
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