smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)c1ccc(CN2CCOCC2CC(C)C)o1 | {
"ESOL (logS)": -7.4843658,
"LogP": 2.7032000000000007,
"Molecular Weight": 295.37899999999996,
"QED": 0.7552802044480827
} | C16H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(C)(C)C)ccc1-c1cc(C(C)C)ccc1OC | {
"ESOL (logS)": -14.556127799999999,
"LogP": 9.589299999999998,
"Molecular Weight": 595.6240000000003,
"QED": 0.2554615121812636
} | C32H35F6NO3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16... |
Cc1cc(-c2nc3ccc(C(C)C)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O | {
"ESOL (logS)": -7.914309400000003,
"LogP": 4.838120000000004,
"Molecular Weight": 386.4990000000001,
"QED": 0.5043116659567094
} | C24H26N4O | ['[16*]c1cc(C)c(=O)n(C)c1', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C(C)C', '[8*]C([8*])C', '[14*]c1ccccn1'] | [['[8*]C([8*])C', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '16']], ['[9*]n1c([14*])nc2ccc([16*])cc21', '[16*]c1cc(C)c(=O)n(C)c1', ['14', '16']]] |
CN1C(=O)C(Cc2cccc(F)c2)Oc2ccc(O)cc21 | {
"ESOL (logS)": -4.410812000000001,
"LogP": 2.4978000000000007,
"Molecular Weight": 287.29,
"QED": 0.9229436616125498
} | C16H14FNO3 | ['[13*]C1Oc2ccc(O)cc2N(C)C1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[13*]C1Oc2ccc(O)cc2N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNC(=O)NC1c2ccccc2Oc2ncccc21 | {
"ESOL (logS)": -3.2223084,
"LogP": 2.2057,
"Molecular Weight": 255.277,
"QED": 0.820769104116789
} | C14H13N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]NC1c2ccccc2Oc2ncccc21'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1c2ccccc2Oc2ncccc21', ['1', '5']]] |
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1 | {
"ESOL (logS)": -8.466325600000003,
"LogP": 3.417300000000002,
"Molecular Weight": 521.8430000000002,
"QED": 0.5899453834286905
} | C23H26BrClN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c(Cl)c1', '[5*]N1CC[C@@H]([15*])C1', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c(Cl)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['6', '... |
Cc1cccc(NC(=O)c2cnc3c(Cl)cccc3c2O)n1 | {
"ESOL (logS)": -5.105410400000002,
"LogP": 3.5495200000000016,
"Molecular Weight": 313.7440000000001,
"QED": 0.7583775151745776
} | C16H12ClN3O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2c(Cl)cccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc2c(Cl)cccc2c1O', ['6', '16']]] |
O=CC(O)CCOP(=O)(O)O | {
"ESOL (logS)": -3.6180488,
"LogP": -0.9544000000000001,
"Molecular Weight": 184.084,
"QED": 0.3753861259166587
} | C4H9O6P | ['[4*]CCC(O)C=O', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]CCC(O)C=O', ['3', '4']]] |
COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(C)cc4)C3)n2)cc1 | {
"ESOL (logS)": -7.376407400000002,
"LogP": 4.073420000000003,
"Molecular Weight": 377.4440000000001,
"QED": 0.6854053572650699
} | C22H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)O[C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C | {
"ESOL (logS)": -3.5296362000000006,
"LogP": 2.2305,
"Molecular Weight": 302.326,
"QED": 0.6946980563969839
} | C17H18O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C', ['3', '15']]] |
Cc1nc(CC(=O)N2CCC[C@H]2CCc2ccccc2)cs1 | {
"ESOL (logS)": -7.570841400000001,
"LogP": 3.6178200000000027,
"Molecular Weight": 314.45399999999995,
"QED": 0.8443252664110745
} | C18H22N2OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[8*]CC[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4cc([N+](=O)[O-])ccc4Cl)cc3)ncnc12 | {
"ESOL (logS)": -11.700106600000002,
"LogP": 6.587820000000004,
"Molecular Weight": 471.90000000000015,
"QED": 0.17129156399387094
} | C26H18ClN3O4 | ['[14*]c1ncnc2c(C)cccc12', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc([N+](=O)[O-])ccc1Cl'] | [['[3*]O[3*]', '[14*]c1ncnc2c(C)cccc12', ['3', '14']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc([N+](=O)[O-])ccc1Cl', ['7', '7']]] |
Cc1cccc(C)c1NC(=O)C(=O)NCC[C@@H](O)c1cccc2ccccc12 | {
"ESOL (logS)": -7.768102400000001,
"LogP": 3.635040000000002,
"Molecular Weight": 376.4560000000001,
"QED": 0.5951039993694844
} | C23H24N2O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[C@H]([8*])O', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]CC[C@H]([8*])O', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Fc1ccc(Cl)c2c1CCNC2Cn1cnnn1 | {
"ESOL (logS)": -3.435847,
"LogP": 1.3526,
"Molecular Weight": 267.695,
"QED": 0.8925034820984773
} | C11H11ClFN5 | ['[8*]CC1NCCc2c(F)ccc(Cl)c21', '[9*]n1cnnn1'] | [['[8*]CC1NCCc2c(F)ccc(Cl)c21', '[9*]n1cnnn1', ['8', '9']]] |
CCC(C)C(NC(=O)c1ccc(C)c(C)c1)C(N)=O | {
"ESOL (logS)": -6.1205298,
"LogP": 1.93324,
"Molecular Weight": 262.353,
"QED": 0.8507369756744746
} | C15H22N2O2 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1 | {
"ESOL (logS)": -8.511031800000001,
"LogP": 2.1715,
"Molecular Weight": 459.5140000000002,
"QED": 0.4397704030382972
} | C23H25N9O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[14*]c1noc([14*])n1', '[8*]C([8*])([8*])C', '[14*]c1ccc([16*])cn1', '[16*]c1cnc(N)nc1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C([8*])([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C([8*])([8*])C', '[15*]C1CC1', ['8', '15']], ['[8*]C([8*])([8*])C', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1noc([14*])n1', '[9*]n1cc([16*])cn1', ['... |
COC(=O)c1ccc2c(=O)n(C)c(SCc3ccon3)nc2c1 | {
"ESOL (logS)": -5.586640599999999,
"LogP": 2.0004,
"Molecular Weight": 331.353,
"QED": 0.41032346857425467
} | C15H13N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)n1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)n1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2cc([16*])ccc2c(=O)n1C', ['11', '14']]] |
CC(NC(=O)NC(C)C1CCCO1)c1ccccc1Cl | {
"ESOL (logS)": -6.4347986000000015,
"LogP": 3.2677000000000023,
"Molecular Weight": 296.798,
"QED": 0.8957589787426198
} | C15H21ClN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1ccc(NCCNC(=O)c2cccc(F)c2)nn1 | {
"ESOL (logS)": -5.9572464,
"LogP": 1.7660199999999997,
"Molecular Weight": 274.29900000000004,
"QED": 0.8153824252734804
} | C14H15FN4O | ['[14*]c1ccc(C)nn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccsc2)CC1 | {
"ESOL (logS)": -7.854550600000003,
"LogP": 3.8430000000000026,
"Molecular Weight": 379.9130000000002,
"QED": 0.7742468415662561
} | C18H22ClN3O2S | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(c1ccccc1OCCCN1CCCC1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -14.350169200000003,
"LogP": 6.439400000000006,
"Molecular Weight": 535.056,
"QED": 0.2808423778476763
} | C27H29ClF2N2O3S | ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[5*]N([5*])[5*]', '[16*]c1cc(F)ccc1F', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[4*]C([8*])C'... |
Cc1ccc(C(=O)N(C)C)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O | {
"ESOL (logS)": -9.331037600000004,
"LogP": 4.775840000000004,
"Molecular Weight": 491.33200000000016,
"QED": 0.5167601913563363
} | C23H21BrF2N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[9*]n1c(C)cc([16*])c(Br)c1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)cc([16*])c(Br)c1=O', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[9*]n1c(C)cc([16*])c(Br)c1=O', '[16*]c1ccc(C)c([16*])c1', ['9', '... |
C=C1C2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@](O)(OC[C@]234)[C@H]1O | {
"ESOL (logS)": -1.5680800000000013,
"LogP": 0.08629999999999999,
"Molecular Weight": 376.40500000000014,
"QED": 0.40545838780139837
} | C20H24O7 | ['C=C1C2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@](O)(OC[C@]234)[C@H]1O'] | [] |
COc1ccc(C(=O)/C=C/c2ccccn2)c2c1C=CC(C)(C)O2 | {
"ESOL (logS)": -7.1559462000000025,
"LogP": 4.170500000000004,
"Molecular Weight": 321.3760000000001,
"QED": 0.6262098941734603
} | C20H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccn1', ['7', '7']]] |
Cc1csc(N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)n1 | {
"ESOL (logS)": -5.421764000000001,
"LogP": 2.5712200000000003,
"Molecular Weight": 355.46700000000016,
"QED": 0.7821944308297359
} | C18H21N5OS | ['[14*]c1nc(C)cs1', '[5*]N1CCN([5*])CC1', '[4*][C@@H]([8*])C', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*][C@@H]([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*][C@@H]([8*])C', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
Cn1nccc1C(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1 | {
"ESOL (logS)": -4.360265400000001,
"LogP": 2.1478,
"Molecular Weight": 325.3470000000001,
"QED": 0.7849039021137074
} | C17H16FN5O | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Fc1cc(Br)cc2c1CCNC2c1ccco1 | {
"ESOL (logS)": -4.3703308000000005,
"LogP": 3.4163000000000014,
"Molecular Weight": 296.139,
"QED": 0.8720555573633417
} | C13H11BrFNO | ['Fc1cc(Br)cc2c1CCNC2c1ccco1'] | [] |
Cc1nc(CN2CCN(Cc3nnnn3C3CC3)CC2)cs1 | {
"ESOL (logS)": -5.679669200000001,
"LogP": 1.0907199999999995,
"Molecular Weight": 319.4380000000001,
"QED": 0.8219863336266964
} | C14H21N7S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -8.230518400000001,
"LogP": 1.5498999999999996,
"Molecular Weight": 445.4970000000001,
"QED": 0.6208094487325237
} | C21H23N3O6S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C... |
CCc1nncn1CCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 | {
"ESOL (logS)": -6.910332200000001,
"LogP": 1.3809,
"Molecular Weight": 358.44600000000014,
"QED": 0.844341834672972
} | C18H26N6O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1... |
COCCN1CCN(C(=O)c2cccc(F)c2)Cc2cccnc21 | {
"ESOL (logS)": -6.045710000000001,
"LogP": 2.3295000000000003,
"Molecular Weight": 329.37500000000006,
"QED": 0.8636097406004699
} | C18H20FN3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])c2ncccc2C1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ncccc2C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])c2ncccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12 | {
"ESOL (logS)": -10.418206600000001,
"LogP": 4.676100000000003,
"Molecular Weight": 501.9780000000002,
"QED": 0.3100293677259061
} | C26H24ClN7O2 | ['[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1nc2c([16*])cccc2c2cnccc12', '[14*]c1nnc[nH]1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2c2cnccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[14*]c1nnc[nH]1', '[14*]c1nc2c([16*])cccc2c2cnccc12', ['... |
COc1ccc(NC(=O)CNc2cccc(F)c2)cc1OC | {
"ESOL (logS)": -7.593695200000001,
"LogP": 2.8935000000000013,
"Molecular Weight": 304.3210000000001,
"QED": 0.8612891998151191
} | C16H17FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1nc(C(=O)NC2CCC(O)CC2)nn1-c1ccccc1Cl | {
"ESOL (logS)": -5.0991279999999986,
"LogP": 2.2624199999999997,
"Molecular Weight": 334.807,
"QED": 0.90193877375917
} | C16H19ClN4O2 | ['[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccccc1Cl', ['9', '16']]] |
CN(C)c1nc(OCc2ccccc2)c2ncc(O)nc2n1 | {
"ESOL (logS)": -5.230723599999999,
"LogP": 1.7703999999999995,
"Molecular Weight": 297.31800000000004,
"QED": 0.7851891741277145
} | C15H15N5O2 | ['[5*]N(C)C', '[14*]c1nc([14*])c2ncc(O)nc2n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2ncc(O)nc2n1', ['3', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])c2ncc(O)nc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nc2n1 | {
"ESOL (logS)": -5.782211800000001,
"LogP": 2.05904,
"Molecular Weight": 346.293,
"QED": 0.5308427199778301
} | C16H12F2N4O3 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4cc5ccccc5nc4Cl)N3[C@@H](C#N)[C@H](C2)N1C | {
"ESOL (logS)": -12.797126400000003,
"LogP": 5.523580000000005,
"Molecular Weight": 680.2049999999999,
"QED": 0.19015766405835388
} | C38H38ClN5O5 | ['[3*]OC', '[4*]C[C@H]1c2cc([16*])c([16*])cc2C[C@H]2[C@H]3c4cc([16*])c([16*])cc4C[C@@H]([C@H](C#N)N12)N3C', '[3*]OC', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc2ccccc2nc1Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@H]1c2cc([16*])c([16*])cc2C[C@H]2[C@H]3c4cc([16*])c([16*])cc4C[C@@H]([C@H](C#N)N12)N3C', ['3', '16']], ['[3*]OC', '[4*]C[C@H]1c2cc([16*])c([16*])cc2C[C@H]2[C@H]3c4cc([16*])c([16*])cc4C[C@@H]([C@H](C#N)N12)N3C', ['3', '16']], ['[3*]OC', '[4*]C[C@H]1c2cc([... |
O=C(c1ccc(-n2cccn2)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1 | {
"ESOL (logS)": -7.188820600000002,
"LogP": 4.536500000000004,
"Molecular Weight": 419.4880000000001,
"QED": 0.46701044144674086
} | C26H21N5O | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccn1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN1CCN(CCCNC(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.1856458,
"LogP": 1.7072999999999992,
"Molecular Weight": 295.8140000000001,
"QED": 0.8401836201747042
} | C15H22ClN3O | ['[5*]N1CCN(C)CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CNC(=O)c1cccc(OC(=O)CCC(=O)c2cccs2)c1 | {
"ESOL (logS)": -7.5376752,
"LogP": 2.6762000000000006,
"Molecular Weight": 317.36599999999993,
"QED": 0.5049265242201791
} | C16H15NO4S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCCN(C)C)o2)cc1OC | {
"ESOL (logS)": -12.866707800000004,
"LogP": 4.058600000000004,
"Molecular Weight": 471.5790000000003,
"QED": 0.418636361843862
} | C24H29N3O5S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc(S(=O)(=O)c2ccccc2)c([14*])o1', ['5', '14']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc(S(=O)... |
Cc1ccccc1CSc1nnc(-c2ccncc2)o1 | {
"ESOL (logS)": -6.578168800000002,
"LogP": 3.7323200000000023,
"Molecular Weight": 283.35600000000005,
"QED": 0.6827619849691816
} | C15H13N3OS | ['[16*]c1ccccc1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
CCCNC(=O)C(C)NC(=O)NCc1ccc(C)nc1 | {
"ESOL (logS)": -6.305276799999999,
"LogP": 1.1039199999999991,
"Molecular Weight": 278.356,
"QED": 0.728486437089711
} | C14H22N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
CCOC(=O)NCCC(=O)Nc1cc(C)cc2cccnc12 | {
"ESOL (logS)": -6.661634800000001,
"LogP": 2.6179200000000007,
"Molecular Weight": 301.34600000000006,
"QED": 0.8892965473461847
} | C16H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
Cc1nc2ccc(NC(=O)N(C)CCC#N)cc2o1 | {
"ESOL (logS)": -4.9149102,
"LogP": 2.5136000000000003,
"Molecular Weight": 258.28099999999995,
"QED": 0.9165077693880841
} | C13H14N4O2 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']]] |
CC(=O)NC(C(=O)OCc1cccc(Br)c1C)C(C)C | {
"ESOL (logS)": -7.263539200000002,
"LogP": 2.9614200000000013,
"Molecular Weight": 342.23300000000006,
"QED": 0.8373524173986846
} | C15H20BrNO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1C'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1C', ['8', '16']]] |
Cc1cc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc(C(C)C)n1 | {
"ESOL (logS)": -7.479568200000003,
"LogP": 3.7261200000000025,
"Molecular Weight": 429.3730000000002,
"QED": 0.7412747399307245
} | C18H22Cl2N4O2S | ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', '[8*]C(C)C'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
COc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1 | {
"ESOL (logS)": -12.318954000000005,
"LogP": 4.223600000000004,
"Molecular Weight": 594.5300000000003,
"QED": 0.25567903149384713
} | C25H24F6N2O6S | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC([13*])([13*])NC1=O', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C1=C(c2ccc([16*])cc2)CC([13*])([13*])NC1=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC(F)(F)F', ['3', '4']], ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC([13*])([13*])NC1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(F)(F... |
Cn1nc(C(=O)NCCCCc2ccncc2)cc1-c1ccccc1 | {
"ESOL (logS)": -8.801346600000002,
"LogP": 3.2348000000000017,
"Molecular Weight": 334.42300000000006,
"QED": 0.6749036932131821
} | C20H22N4O | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]CCCC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)N(C)S(=O)(=O)N=C3N)cc1 | {
"ESOL (logS)": -6.313365000000001,
"LogP": 2.2276999999999996,
"Molecular Weight": 425.47000000000014,
"QED": 0.6804077780028973
} | C20H19N5O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c(nc1[14*])N(C)S(=O)(=O)N=C2N', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc2c(nc1[14*])N(C)S(=O)(=O)N=C2N', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2c(nc1[14*])N(C)S(=O)(=O)N=C2N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)CCCBr)c1=O | {
"ESOL (logS)": -12.958450000000003,
"LogP": 4.342220000000003,
"Molecular Weight": 738.847,
"QED": 0.21960677657576871
} | C28H48BrN3O9SSi2 | ['[9*]n1cc(C)c(=O)n(C(=O)CCCBr)c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[Si](C)(C)C(C)(C)C', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['8', '13']], ['[9*]n1cc(C)c(=O)n(C(=O)CCCBr)c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@]... |
O=C(NCc1ccon1)c1cc(C(F)(F)F)n[nH]1 | {
"ESOL (logS)": -4.125379999999999,
"LogP": 1.3465,
"Molecular Weight": 260.17499999999995,
"QED": 0.871908813113915
} | C9H7F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccon1', '[14*]c1cc([14*])[nH]n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Nc1nc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cs1 | {
"ESOL (logS)": -8.671810800000001,
"LogP": 1.7852000000000001,
"Molecular Weight": 514.0540000000002,
"QED": 0.49575046991302074
} | C19H20ClN5O4S3 | ['[14*]c1csc(N)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cc2ccc(Cl)cc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cc2ccc(Cl)cc2s1', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[4*]CC[8*]', '[14*]c1csc(N)n1', ['8', '14']]] |
Cn1cc(C(=O)N2CCCC(N3CCNC3=O)C2)cn1 | {
"ESOL (logS)": -2.7408706,
"LogP": 0.04990000000000033,
"Molecular Weight": 277.328,
"QED": 0.8301115839761362
} | C13H19N5O2 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[10*]N1CCNC1=O', '[5*]N1CCCC([15*])C1', ['10', '15']]] |
Cc1cc(C(=O)N2CCCC(C)C2)ccc1NC(=O)NC1CC1 | {
"ESOL (logS)": -5.736728,
"LogP": 3.151020000000001,
"Molecular Weight": 315.4170000000001,
"QED": 0.8998562714572708
} | C18H25N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
COc1ccccc1C(=O)N(C)CCc1ccccc1 | {
"ESOL (logS)": -6.9741698,
"LogP": 3.009900000000002,
"Molecular Weight": 269.34399999999994,
"QED": 0.8347551395929181
} | C17H19NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C | {
"ESOL (logS)": -13.928191400000006,
"LogP": 6.1070000000000055,
"Molecular Weight": 553.9970000000002,
"QED": 0.2291280896022474
} | C28H26ClF2N5O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[1*]C(=O)C(=[7*])F', '[4*]CC=[7*]', '[5*]N(C)C'] | [['[1*]C(=O)C(=[7*])F', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*... |
C[C@H](Cc1ccccc1)C(=O)N[C@@H](C#N)C(C)(C)C | {
"ESOL (logS)": -6.0432614000000004,
"LogP": 2.9196800000000014,
"Molecular Weight": 258.36499999999995,
"QED": 0.9024110493449939
} | C16H22N2O | ['[1*]C(=O)[C@H](C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C#N)C(C)(C)C'] | [['[1*]C(=O)[C@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C#N)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)c2c(N)oc3c(O)c(OC)ccc23)cc(OC)c1OC | {
"ESOL (logS)": -7.816018200000001,
"LogP": 2.9860000000000015,
"Molecular Weight": 373.3610000000001,
"QED": 0.6341038923724948
} | C19H19NO7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccc2c([16*])c(N)oc2c1O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])c(N)oc2c1O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['... |
Nc1cc2c(cc1Nc1ccccc1)NC(=O)CO2 | {
"ESOL (logS)": -3.9169964,
"LogP": 2.3432999999999993,
"Molecular Weight": 255.27700000000002,
"QED": 0.719806669390423
} | C14H13N3O2 | ['[16*]c1cc2c(cc1N)OCC(=O)N2', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1cc2c(cc1N)OCC(=O)N2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Fc1cc(NCn2nc(-c3ccc4c(c3)OCCO4)oc2=S)cc(F)c1F | {
"ESOL (logS)": -7.3255791000000015,
"LogP": 4.130690000000001,
"Molecular Weight": 395.3620000000001,
"QED": 0.5295320132045614
} | C17H12F3N3O3S | ['[16*]c1cc(F)c(F)c(F)c1', '[5*]NC[8*]', '[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2'] | [['[5*]NC[8*]', '[16*]c1cc(F)c(F)c(F)c1', ['5', '16']], ['[5*]NC[8*]', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CCCC2=O | {
"ESOL (logS)": -5.393878200000001,
"LogP": 2.4381000000000004,
"Molecular Weight": 364.49600000000015,
"QED": 0.825700748460047
} | C16H20N4O2S2 | ['[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCCCC1', '[5*]N[5*]', '[14*]c1ncc2c(n1)CCCC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCCCC1', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)CCCC2=O', ['5', '14']]] |
Cc1nc(Cc2nc(-c3cccc(CO)c3)no2)cs1 | {
"ESOL (logS)": -5.747843400000001,
"LogP": 2.584620000000001,
"Molecular Weight": 287.344,
"QED": 0.7981751304519528
} | C14H13N3O2S | ['[14*]c1csc(C)n1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[8*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Fc1c(Cl)cccc1NCc1nccn1C(F)F | {
"ESOL (logS)": -6.565262199999999,
"LogP": 3.6828000000000003,
"Molecular Weight": 275.661,
"QED": 0.9222861525244969
} | C11H9ClF3N3 | ['[16*]c1cccc(Cl)c1F', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
Cc1cc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)n(C)n1 | {
"ESOL (logS)": -7.113926600000001,
"LogP": 3.0032200000000007,
"Molecular Weight": 345.7900000000001,
"QED": 0.7678032059073605
} | C16H16ClN5O2 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cc2nc(N3CCC(N4C(=O)CC(C5CCCCC5)CC4=O)CC3)nc(N)c2cc1OC | {
"ESOL (logS)": -8.164306400000005,
"LogP": 3.5435000000000016,
"Molecular Weight": 481.5970000000005,
"QED": 0.6457835070420903
} | C26H35N5O4 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N1CCC([15*])CC1', '[10*]N1C(=O)CC(C2CCCCC2)CC1=O', '[3*]OC'] | [['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[10*]N1C(=O)CC(C2CCCCC2)CC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CC(C)c1sc2c(c1CC(=O)Nc1nc(-c3ccc(C(F)(F)F)c(F)c3)cs1)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -9.374857800000004,
"LogP": 4.884700000000004,
"Molecular Weight": 540.5640000000001,
"QED": 0.36570557161852385
} | C23H20F4N4O3S2 | ['[8*]C(C)C', '[14*]c1sc2c(c1[16*])c(=O)n(C)c(=O)n2C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1sc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1sc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[14*]c1csc([14*])n1'... |
COc1cc(Nc2ncccc2/N=C/c2nc3ccccc3s2)cc(OC)c1 | {
"ESOL (logS)": -9.450602600000003,
"LogP": 5.202700000000004,
"Molecular Weight": 390.46800000000013,
"QED": 0.4582112924106994
} | C21H18N4O2S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[14*]c1ncccc1/N=C/c1nc2ccccc2s1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1/N=C/c1nc2ccccc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']]] |
O=C(CCNC(=O)c1ccc(F)cc1F)NC1CCCCCC1 | {
"ESOL (logS)": -7.129031200000002,
"LogP": 2.923700000000001,
"Molecular Weight": 324.37100000000015,
"QED": 0.8183156959828615
} | C17H22F2N2O2 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
c1ccc(Cc2nc(-c3cnc(-c4ccccc4)nc3)cs2)cc1 | {
"ESOL (logS)": -7.638930600000002,
"LogP": 4.8579000000000025,
"Molecular Weight": 329.42800000000005,
"QED": 0.5366248908003053
} | C20H15N3S | ['[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ncc([16*])cn1', ['14', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cc1cccs1)N1CCC(n2c(=O)[nH]c3cncnc32)CC1 | {
"ESOL (logS)": -4.727153400000001,
"LogP": 1.5873,
"Molecular Weight": 343.4120000000001,
"QED": 0.7825875322587902
} | C16H17N5O2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2cncnc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1c(=O)[nH]c2cncnc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
c1ccc2sc(C34CNCC3C4)cc2c1 | {
"ESOL (logS)": -3.4571762,
"LogP": 2.762200000000001,
"Molecular Weight": 215.32099999999997,
"QED": 0.7710204936875688
} | C13H13NS | ['[14*]c1cc2ccccc2s1', '[15*]C12CNCC1C2'] | [['[14*]c1cc2ccccc2s1', '[15*]C12CNCC1C2', ['14', '15']]] |
Nc1nc2c(ccn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+] | {
"ESOL (logS)": -1.581642200000008,
"LogP": -15.200399999999988,
"Molecular Weight": 542.2410000000002,
"QED": 0.14559561094855092
} | C14H20N4Na4O9P2 | ['[9*]n1ccc2c(=O)[nH]c(N)nc21', '[4*]CC(C[4*])C[8*]', '[3*]O[3*]', '[4*]CCP(=O)([O-])[O-]', '[3*]O[3*]', '[4*]CCP(=O)([O-])[O-]', '[Na+]', '[Na+]', '[Na+]', '[Na+]'] | [['[3*]O[3*]', '[4*]CC(C[4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCP(=O)([O-])[O-]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C[4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCP(=O)([O-])[O-]', ['3', '4']], ['[4*]CC(C[4*])C[8*]', '[9*]n1ccc2c(=O)[nH]c(N)nc21', ['8', '9']]] |
O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 | {
"ESOL (logS)": -11.150288000000003,
"LogP": 4.887600000000003,
"Molecular Weight": 500.50000000000017,
"QED": 0.1794060056502049
} | C23H16N8O4S | ['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[9*]n1nnc2ccccc21', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
COc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC(=O)c1ccccc1 | {
"ESOL (logS)": -7.390212800000001,
"LogP": 3.5519000000000025,
"Molecular Weight": 313.30899999999997,
"QED": 0.36487976015766355
} | C17H15NO5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C)[N+](=O)[O-]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C)[N+](=O)[O-]', ['7', '7']]] |
CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1nnc(C3CC3)o1)C2 | {
"ESOL (logS)": -4.6709598,
"LogP": 1.5247999999999995,
"Molecular Weight": 319.4090000000001,
"QED": 0.845041503501966
} | C16H25N5O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(CC)nc12 | {
"ESOL (logS)": -11.350467400000003,
"LogP": 6.359820000000005,
"Molecular Weight": 417.3840000000001,
"QED": 0.4486160009552335
} | C22H26Cl2N4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[9*]n1nc2c([16*])cc(C)nc2c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[8*]CC'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1nc2c([16*])cc(C)nc2c1[14*]', ['5', '16']], ['[8*]CC', '[9*]n1nc2c([16*])cc(C)nc2c1[14*]', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc2c([16*])cc(C)nc2c1[14*]', '[16*]c1ccc(Cl)cc1Cl... |
Cc1ccccc1O[C@H](C)C(=O)Nc1sc(C)c(C)c1C(N)=O | {
"ESOL (logS)": -7.207338800000001,
"LogP": 3.1782600000000008,
"Molecular Weight": 332.4250000000001,
"QED": 0.8820891219002602
} | C17H20N2O3S | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']]] |
COCCCNC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 | {
"ESOL (logS)": -8.227584,
"LogP": 2.6066200000000004,
"Molecular Weight": 316.357,
"QED": 0.7694716250626236
} | C17H20N2O4 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['... |
COc1cc(CNC2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3 | {
"ESOL (logS)": -6.212063600000001,
"LogP": 2.9270000000000005,
"Molecular Weight": 327.4280000000001,
"QED": 0.8076743306717363
} | C19H25N3O2 | ['[3*]OC', '[16*]c1cc([16*])c2c3c(c(=O)[nH]c2c1)CCCN3', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[3*]OC', '[16*]c1cc([16*])c2c3c(c(=O)[nH]c2c1)CCCN3', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc([16*])c2c3c(c(=O)[nH]c2c1)CCCN3', ['8', '16']]] |
COC(=O)CCC(=O)Oc1cc(C)ccc1Cl | {
"ESOL (logS)": -5.7068696,
"LogP": 2.5070200000000007,
"Molecular Weight": 256.685,
"QED": 0.6135413510814895
} | C12H13ClO4 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[16*]c1cc(C)ccc1Cl'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']]] |
COc1ccc(OC)c(C(C)(O)CN(C)c2ccccc2)c1 | {
"ESOL (logS)": -7.7386442,
"LogP": 3.0477000000000016,
"Molecular Weight": 301.38599999999997,
"QED": 0.8902335721767501
} | C18H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC([8*])(C)O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([8*])(C)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([8*])(C)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12 | {
"ESOL (logS)": -9.369453600000002,
"LogP": 1.45402,
"Molecular Weight": 453.45500000000015,
"QED": 0.316984948815473
} | C22H23N5O6 | ['[16*]c1cnc2nc(N)nc(O)c2c1C', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC[8*]', '[16*]c1cnc2nc(N)nc(O)c2c1C', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(CO)(CO)C(=O)OCc1ccc(Br)cc1 | {
"ESOL (logS)": -5.9579584,
"LogP": 1.4831999999999996,
"Molecular Weight": 303.152,
"QED": 0.8087470685777858
} | C12H15BrO4 | ['[1*]C(=O)C(C)(CO)CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(C)(CO)CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23 | {
"ESOL (logS)": -9.864008800000002,
"LogP": 4.317200000000004,
"Molecular Weight": 374.54400000000004,
"QED": 0.6613376635016094
} | C23H35FN2O | ['[3*]OC', '[4*]CCCC[8*]', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[4*]CCCC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NC(C1CC1)C1CC1)c1cccc(-c2noc(C3CC3)n2)c1 | {
"ESOL (logS)": -8.180467200000002,
"LogP": 3.5324000000000026,
"Molecular Weight": 323.3960000000001,
"QED": 0.8827491097361566
} | C19H21N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', ... |
C=CCN/C(S)=C(\C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1 | {
"ESOL (logS)": -8.598073,
"LogP": 2.905120000000001,
"Molecular Weight": 356.427,
"QED": 0.15211295794675983
} | C18H18N3O3S+ | ['[4*]CC=C', '[5*]N/C(S)=C(\\C([6*])=O)[n+]1ccccc1', '[16*]c1ccc(C)c([N+](=O)[O-])c1'] | [['[4*]CC=C', '[5*]N/C(S)=C(\\C([6*])=O)[n+]1ccccc1', ['4', '5']], ['[5*]N/C(S)=C(\\C([6*])=O)[n+]1ccccc1', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['6', '16']]] |
C1COC2(CC[NH+](CCC3CC3)CC2)O1 | {
"ESOL (logS)": -3.3095695999999997,
"LogP": 0.20830000000000015,
"Molecular Weight": 212.31299999999996,
"QED": 0.7224553304727885
} | C12H22NO2+ | ['[5*][NH+]1CCC2(CC1)OCCO2', '[4*]CC[8*]', '[15*]C1CC1'] | [['[4*]CC[8*]', '[5*][NH+]1CCC2(CC1)OCCO2', ['4', '5']], ['[4*]CC[8*]', '[15*]C1CC1', ['8', '15']]] |
Cn1cccc1C(=O)N1CCC2(CC(NS(C)(=O)=O)CCO2)C1 | {
"ESOL (logS)": -3.9938246000000013,
"LogP": 0.3380000000000005,
"Molecular Weight": 341.43300000000016,
"QED": 0.8595308671013356
} | C15H23N3O4S | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC([15*])CCO2)C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC([15*])CCO2)C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC2(CC([15*])CCO2)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.733774200000003,
"LogP": 6.870420000000005,
"Molecular Weight": 462.8080000000001,
"QED": 0.4596161125812024
} | C23H22Cl3N3O | ['[9*]n1nc([14*])c(C)c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCCCc1ccc(CC(=O)N2CCNC(=O)CC2)cc1 | {
"ESOL (logS)": -6.339750199999999,
"LogP": 1.9201999999999997,
"Molecular Weight": 288.39099999999996,
"QED": 0.8996634732490143
} | C17H24N2O2 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(-c2ccccn2)nc(N2CCCC(C(N)=O)C2)c1C | {
"ESOL (logS)": -4.764609999999999,
"LogP": 1.8571399999999998,
"Molecular Weight": 311.389,
"QED": 0.9348518690364394
} | C17H21N5O | ['[14*]c1nc([14*])c(C)c(C)n1', '[14*]c1ccccn1', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[5*]N1CCCC([15*])C1', '[14*]c1nc([14*])c(C)c(C)n1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1nc([14*])c(C)c(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cc(-n2c(C)cc(C(=O)C[NH+]3CCCC[C@H]3CCO)c2C)no1 | {
"ESOL (logS)": -6.843624,
"LogP": 1.3930599999999995,
"Molecular Weight": 346.4510000000001,
"QED": 0.7756119977715062
} | C19H28N3O3+ | ['[14*]c1cc(C)on1', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[5*][NH+]1CCCC[C@H]1[13*]', '[8*]CCO'] | [['[4*]CC([6*])=O', '[5*][NH+]1CCCC[C@H]1[13*]', ['4', '5']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CCO', '[5*][NH+]1CCCC[C@H]1[13*]', ['8', '13']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1cc(C)on1', ['9', '14']]] |
CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1cccs1 | {
"ESOL (logS)": -5.001621799999999,
"LogP": 2.1058999999999997,
"Molecular Weight": 292.404,
"QED": 0.8558448977594862
} | C15H20N2O2S | ['[8*]C(C)C', '[10*]N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1[13*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[10*]N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1[13*]', ['8', '10']], ['[8*]C(C)C', '[10*]N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1 | {
"ESOL (logS)": -10.155355600000005,
"LogP": 8.137100000000007,
"Molecular Weight": 598.2230000000002,
"QED": 0.3019402171046579
} | C29H43SeTe+ | ['[7*]=C1C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C1', '[7*]=CC=[7*]', '[7*]=Cc1cc(C(C)(C)C)[te+]c(C(C)(C)C)c1'] | [['[7*]=C1C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1cc(C(C)(C)C)[te+]c(C(C)(C)C)c1', ['7', '7']]] |
O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3)c3cccc1c23 | {
"ESOL (logS)": -6.384925600000001,
"LogP": 2.8840000000000012,
"Molecular Weight": 338.3880000000001,
"QED": 0.7679422142978992
} | C18H14N2O3S | ['[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(OC)c1OCc1cc(-c2ccco2)on1 | {
"ESOL (logS)": -7.976451600000001,
"LogP": 3.530800000000002,
"Molecular Weight": 301.298,
"QED": 0.6935576671257876
} | C16H15NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CC(C)=C1C[C@@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C | {
"ESOL (logS)": -2.996934800000001,
"LogP": 3.0191000000000017,
"Molecular Weight": 234.33899999999997,
"QED": 0.6541160103125683
} | C15H22O2 | ['[7*]=C(C)C', '[7*]=C1C[C@@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C'] | [['[7*]=C(C)C', '[7*]=C1C[C@@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C', ['7', '7']]] |
CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O | {
"ESOL (logS)": -13.153598200000005,
"LogP": 4.018500000000003,
"Molecular Weight": 500.6360000000003,
"QED": 0.36438924611774187
} | C28H40N2O6 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', '[1*]C([6*])=O', '[3*]OC', '[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', ['6', '15']],... |
CN(Cc1ccc(F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -5.9080412,
"LogP": 2.1370000000000005,
"Molecular Weight": 337.3760000000001,
"QED": 0.894998657578264
} | C15H16FN3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
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