smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1c(C(=O)N2CCOCC2C2CC2)cnn1-c1ccccc1 | {
"ESOL (logS)": -5.2585706,
"LogP": 2.4317200000000003,
"Molecular Weight": 311.385,
"QED": 0.8744769124674432
} | C18H21N3O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccccc1', ['9', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1ccccc1CN(C)C(=O)NCCN(C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -7.247869200000002,
"LogP": 3.0033200000000013,
"Molecular Weight": 335.4480000000001,
"QED": 0.8995928746361705
} | C18H29N3O3 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[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*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4... |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 | {
"ESOL (logS)": -9.251982000000005,
"LogP": 4.593300000000004,
"Molecular Weight": 529.0650000000002,
"QED": 0.4117341539388704
} | C29H25ClN4O2S | ['[1*]C(=O)C1=C(C)N=c2s/c(=C\\c3ccc([16*])cc3)c(=O)n2C1c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C(=O)C1=C(C)N=c2s/c(=C\\c3ccc([16*])cc3)c(=O)n2C1c1ccc(Cl)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N(C)C', '[1*]C(=O)C1=C(C)N=c2s/c(=C\\c3ccc([16*])cc3)c(=O)n2C1c1ccc(Cl)cc1', ['5', '16']]] |
CNC(=O)C1CCCN(C(=O)C2CCCN2C(=O)c2cccs2)C1 | {
"ESOL (logS)": -4.7391262,
"LogP": 1.3373,
"Molecular Weight": 349.456,
"QED": 0.8951633285445492
} | C17H23N3O3S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(=O)c1c[nH]c(C(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)c1 | {
"ESOL (logS)": -7.130498400000001,
"LogP": 3.132100000000001,
"Molecular Weight": 335.3670000000001,
"QED": 0.6231096920832249
} | C18H17N5O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['1... |
Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1 | {
"ESOL (logS)": -5.624587800000002,
"LogP": 4.328420000000002,
"Molecular Weight": 318.33600000000007,
"QED": 0.5763085826500032
} | C18H14N4O2 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccnc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']]] |
CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -13.365323800000006,
"LogP": 6.074100000000007,
"Molecular Weight": 532.6840000000003,
"QED": 0.24549196384001515
} | C35H36N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC([8*])[8*]', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['6', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16'... |
Cc1ccc(NC2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1C | {
"ESOL (logS)": -7.088214200000002,
"LogP": 2.7525400000000007,
"Molecular Weight": 356.4700000000002,
"QED": 0.8518688236267111
} | C20H28N4O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC1=NNC(=O)CC1'] | [['[1*]C(=O)CCC1=NNC(=O)CC1', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
O=C(Cn1c(-c2cccs2)cc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -11.366612200000006,
"LogP": 4.837400000000004,
"Molecular Weight": 476.6210000000004,
"QED": 0.37023658143067656
} | C27H29FN4OS | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', '[14*]c1cccs1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1cccs1', ['14', '14']]] |
CCCNc1nc(-c2cc(C)nc3ccc(F)cc23)cs1 | {
"ESOL (logS)": -7.254081600000001,
"LogP": 4.627720000000003,
"Molecular Weight": 301.39,
"QED": 0.763308656924178
} | C16H16FN3S | ['[4*]CCC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cc(C)nc2ccc(F)cc12'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(C)nc2ccc(F)cc12', ['14', '16']]] |
Cc1cccc(CSc2nnc(C(F)(F)F)n2N)c1 | {
"ESOL (logS)": -5.0966422,
"LogP": 2.61142,
"Molecular Weight": 288.298,
"QED": 0.6964987724441664
} | C11H11F3N4S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CCOc1ccc(C(=O)Nc2cc(OC)ccc2F)cc1OCC | {
"ESOL (logS)": -9.203745800000002,
"LogP": 3.884000000000002,
"Molecular Weight": 333.3590000000001,
"QED": 0.8351837563154447
} | C18H20FNO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([... |
CNS(=O)(=O)c1ccc(NCCCc2nc3ccccc3[nH]2)nc1 | {
"ESOL (logS)": -7.8373946,
"LogP": 1.9106999999999998,
"Molecular Weight": 345.428,
"QED": 0.5681072117840102
} | C16H19N5O2S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCCc1nc(N2CCN(CC)CC2)c2c(n1)c(C)nn2CC | {
"ESOL (logS)": -6.5228912,
"LogP": 2.24902,
"Molecular Weight": 316.45300000000003,
"QED": 0.8466157884585466
} | C17H28N6 | ['[8*]CCC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', '[5*]N1CCN([5*])CC1', '[4*]CC', '[8*]CC'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['5', '14']], ['[8*]CC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '9']], ['[8*]CCC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '14']]] |
O=C(c1cnc2c(ccn2C2CCCCC2)c1)N1CCCC1 | {
"ESOL (logS)": -5.345717400000002,
"LogP": 3.7775000000000025,
"Molecular Weight": 297.40200000000004,
"QED": 0.8458237558400278
} | C18H23N3O | ['[1*]C([6*])=O', '[9*]n1ccc2cc([16*])cnc21', '[15*]C1CCCCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2cc([16*])cnc21', ['6', '16']], ['[9*]n1ccc2cc([16*])cnc21', '[15*]C1CCCCC1', ['9', '15']]] |
CCC(=O)Nc1sc2c(c1C(N)=O)CCC2 | {
"ESOL (logS)": -4.268580399999999,
"LogP": 1.6842000000000001,
"Molecular Weight": 238.31199999999993,
"QED": 0.8406001917960111
} | C11H14N2O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(N)=O'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
COC(C)(C)C(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)CC2 | {
"ESOL (logS)": -8.795761800000001,
"LogP": 3.3954200000000023,
"Molecular Weight": 436.5560000000002,
"QED": 0.6938250310506195
} | C25H32N4O3 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N1CCC[C@H]1[13*]', '[8*]CCN1C(=O)CCc2c(C)nc([14*])nc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[8*]CCN1C(=O)CCc2c(C)nc([14*])nc21', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC[C@H]1[13*]', '[8*]CCN1C(=O)CCc2c(C)nc([14*])nc21', ['13', '14']]] |
NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 | {
"ESOL (logS)": -5.257477199999999,
"LogP": 1.7962999999999996,
"Molecular Weight": 277.71099999999996,
"QED": 0.7446857041086177
} | C13H12ClN3O2 | ['[1*]C(=O)CN', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
O=C1CNC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 | {
"ESOL (logS)": -1.3591154000000003,
"LogP": 0.05130000000000018,
"Molecular Weight": 314.32200000000006,
"QED": 0.705855524686698
} | C15H10N2O4S | ['O=C1CNC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1'] | [] |
Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccccn6)CC5)n4ccn3n2)cc1C | {
"ESOL (logS)": -8.094032400000003,
"LogP": 3.3372400000000013,
"Molecular Weight": 480.57600000000014,
"QED": 0.3837259535484669
} | C27H28N8O | ['[16*]c1ccc(C)c(C)c1', '[14*]c1cc2c3nnc([14*])n3ccn2n1', '[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1cc2c3nnc([14*])n3ccn2n1', ['8', '14']], ['[14*]c1cc2c3nnc([14*])n3ccn2n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CC1(C)NC(N)=NC(=N)N1OCCSCc1cc(Cl)sc1Cl | {
"ESOL (logS)": -8.0161165,
"LogP": 3.110470000000001,
"Molecular Weight": 382.3420000000001,
"QED": 0.6584609801626935
} | C12H17Cl2N5OS2 | ['[3*]ON1C(=N)N=C(N)NC1(C)C', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cc(Cl)sc1Cl'] | [['[3*]ON1C(=N)N=C(N)NC1(C)C', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(Cl)sc1Cl', ['8', '16']]] |
CCS(=O)(=O)N(Cc1ccc(C)s1)C(C)C | {
"ESOL (logS)": -6.611225000000001,
"LogP": 2.616620000000001,
"Molecular Weight": 261.41200000000003,
"QED": 0.816809809072868
} | C11H19NO2S2 | ['[12*]S(=O)(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc(C)s1', '[4*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Cc1ccc(NC(=O)c2ccccc2NC(=O)NC(C)C)cc1 | {
"ESOL (logS)": -6.780235600000002,
"LogP": 3.7772200000000016,
"Molecular Weight": 311.3850000000001,
"QED": 0.8039637833765001
} | C18H21N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16... |
C=Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 | {
"ESOL (logS)": -8.930996400000003,
"LogP": 3.8720000000000034,
"Molecular Weight": 452.52200000000016,
"QED": 0.4205412261667982
} | C25H24N8O | ['[16*]c1ccc([16*])c(C=C)c1', '[6*]C(N)=O', '[9*]n1nc([14*])c2c([16*])ccnc21', '[8*]C(C)C', '[9*]n1cnc([14*])c1', '[16*]c1cnn(C)c1'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])c(C=C)c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1nc([14*])c2c([16*])ccnc21', ['8', '14']], ['[9*]n1nc([14*])c2c([16*])ccnc21', '[16*]c1ccc([16*])c(C=C)c1', ['9', '16']], ['[9*]n1cnc([14*])c1', '[9*]n1nc([14*])c2c([16*])ccnc21', ['9', '16']], ['[9*]n1cnc([14*])c1', '[16*]c1cnn(C)c1', ['14'... |
CC(C)(C)[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.3475546000000005,
"LogP": 2.6468000000000007,
"Molecular Weight": 356.463,
"QED": 0.8707842303829191
} | C17H25FN2O3S | ['[4*][C@H]([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1CCS(=O)(=O)C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['8', '15']], ['[4*][C@H]([8*])C(C)(C)C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O | {
"ESOL (logS)": -23.4178256,
"LogP": -3.3503000000000034,
"Molecular Weight": 980.0830000000001,
"QED": 0.0372986199821125
} | C44H69N9O16 | ['[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1... |
CC(C)n1ncc2cc(C(=O)NCc3ccccc3F)cnc21 | {
"ESOL (logS)": -6.347776600000001,
"LogP": 3.0813000000000015,
"Molecular Weight": 312.348,
"QED": 0.8051356571311582
} | C17H17FN4O | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCc2ccco2)C1=O | {
"ESOL (logS)": -10.620886000000004,
"LogP": 4.848100000000005,
"Molecular Weight": 463.96500000000026,
"QED": 0.5439540676821449
} | C26H26ClN3O3 | ['[8*]C(C)CC', '[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2cc(Cl)ccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2cc(Cl)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)CC', '[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2cc(Cl)ccc21', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN1CCCCC12CCN(C(=O)c1cccn1C)CC2 | {
"ESOL (logS)": -3.4222832,
"LogP": 2.1155999999999997,
"Molecular Weight": 275.3960000000001,
"QED": 0.7851749111754975
} | C16H25N3O | ['[5*]N1CCC2(CCCCN2C)CC1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCCN2C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
COCCn1cc(NC(=O)Nc2cc(-c3ccccc3)on2)cn1 | {
"ESOL (logS)": -7.563487800000001,
"LogP": 2.828500000000001,
"Molecular Weight": 327.34400000000005,
"QED": 0.725803034377095
} | C16H17N5O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', [... |
CCCC[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21 | {
"ESOL (logS)": -10.364357800000004,
"LogP": 6.112800000000005,
"Molecular Weight": 381.49900000000014,
"QED": 0.32513624315347833
} | C26H25N2O+ | ['[9*]n1c[n+](CCCC)c2ccccc21', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1cc2ccccc2o1'] | [['[8*]C([8*])[8*]', '[9*]n1c[n+](CCCC)c2ccccc21', ['8', '9']], ['[8*]C([8*])[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(C(=O)c1nnn(-c2cccc(OC)c2)c1C)C1CCCC1 | {
"ESOL (logS)": -7.129261800000002,
"LogP": 2.989020000000001,
"Molecular Weight": 328.4160000000002,
"QED": 0.8464034932516811
} | C18H24N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', '[16*]c1cccc([16*])c1', '[3*]OC', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCOc1ccccc1-c1ccc(C(=O)NC2CC2)c(N)n1 | {
"ESOL (logS)": -6.6392906,
"LogP": 2.6216999999999997,
"Molecular Weight": 297.358,
"QED": 0.8890550873676957
} | C17H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1ccc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -4.475928799999999,
"LogP": 1.8958,
"Molecular Weight": 250.254,
"QED": 0.6538386842828443
} | C12H14N2O4 | ['[6*]C(=O)O', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cn1ccc(C(=O)NC2(c3ccc(Cl)cc3)CC2)cc1=O | {
"ESOL (logS)": -5.2215322,
"LogP": 2.4578000000000007,
"Molecular Weight": 302.7610000000001,
"QED": 0.9466559946336486
} | C16H15ClN2O2 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COCCNC(=O)c1c(C)noc1-c1ccccc1OC | {
"ESOL (logS)": -6.9659144,
"LogP": 2.03482,
"Molecular Weight": 290.3190000000001,
"QED": 0.8240440238150016
} | C15H18N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cn1cc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)n1 | {
"ESOL (logS)": -3.6342305999999995,
"LogP": 0.49999999999999967,
"Molecular Weight": 288.263,
"QED": 0.8545155372335954
} | C13H12N4O4 | ['[14*]c1nn(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1nn(C)cc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COC(=O)Cc1cn2nc(-c3ccccc3)c(C)c2[nH]1 | {
"ESOL (logS)": -4.882276399999999,
"LogP": 2.35332,
"Molecular Weight": 269.304,
"QED": 0.7424355409582047
} | C15H15N3O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1cn2nc([14*])c(C)c2[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1cn2nc([14*])c(C)c2[nH]1', ['8', '14']], ['[14*]c1cn2nc([14*])c(C)c2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1sc(NC(=O)c2ccoc2C)nc1C | {
"ESOL (logS)": -5.071636400000001,
"LogP": 2.8078400000000014,
"Molecular Weight": 264.306,
"QED": 0.8650876496043343
} | C12H12N2O3S | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | {
"ESOL (logS)": -7.355366000000003,
"LogP": 4.633000000000003,
"Molecular Weight": 338.4800000000001,
"QED": 0.7247560054121036
} | C19H22N4S | ['[8*]C(C)(C)CC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1cccc2nc(N)nc(N)c12'] | [['[8*]C(C)(C)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1cccc2nc(N)nc(N)c12', ['11', '16']]] |
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H](CO)N12 | {
"ESOL (logS)": -8.056046600000002,
"LogP": 2.7264000000000013,
"Molecular Weight": 504.5830000000002,
"QED": 0.5424189745233108
} | C28H25FN2O4S | ['[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[16*]c1ccc(C#Cc2cccc(F)c2)cc1', '[8*]CO'] | [['[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CO', '[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', ['8', '13']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[16*]c1ccc(C#Cc2cccc(F)c2)cc1', ['15', '16']]] |
NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -3.893389,
"LogP": 1.6790999999999991,
"Molecular Weight": 276.38000000000005,
"QED": 0.8337156478018773
} | C16H24N2O2 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
Clc1cc(Sc2ccccc2)cc2c3c(oc12)CCNC3 | {
"ESOL (logS)": -6.090468000000003,
"LogP": 4.883100000000003,
"Molecular Weight": 315.82500000000016,
"QED": 0.729106117411077
} | C17H14ClNOS | ['[16*]c1cc(Cl)c2oc3c(c2c1)CNCC3', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[11*]S[11*]', '[16*]c1cc(Cl)c2oc3c(c2c1)CNCC3', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3 | {
"ESOL (logS)": -4.815674200000001,
"LogP": 2.48902,
"Molecular Weight": 385.4180000000001,
"QED": 0.7341304491527896
} | C20H21F2N5O | ['[5*]N1Cc2cnc3cc(C)nn3c2C1', '[13*][C@H]1OC[C@H]([15*])C[C@@H]1N', '[16*]c1cc(F)ccc1F'] | [['[5*]N1Cc2cnc3cc(C)nn3c2C1', '[13*][C@H]1OC[C@H]([15*])C[C@@H]1N', ['5', '15']], ['[13*][C@H]1OC[C@H]([15*])C[C@@H]1N', '[16*]c1cc(F)ccc1F', ['13', '16']]] |
C[C@@H](NC(=O)NCc1cscn1)C1CC1 | {
"ESOL (logS)": -4.9636694,
"LogP": 1.7408000000000001,
"Molecular Weight": 225.31699999999998,
"QED": 0.8197642275086138
} | C10H15N3OS | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[4*][C@@H]([8*])C', '[15*]C1CC1', ['8', '15']]] |
OCCc1ccc(NCc2ccc(-c3cccnc3)o2)cc1 | {
"ESOL (logS)": -7.9067498,
"LogP": 3.488500000000001,
"Molecular Weight": 294.35400000000004,
"QED": 0.7304056556157703
} | C18H18N2O2 | ['[8*]CCO', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]CCO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)NCc3ccccc3)nc12 | {
"ESOL (logS)": -7.7895522,
"LogP": 2.5963200000000004,
"Molecular Weight": 355.4630000000001,
"QED": 0.7391695575550326
} | C19H21N3O2S | ['[14*]c1cn2cccc(C)c2n1', '[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[14*]c1cn2cccc(C)c2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O | {
"ESOL (logS)": -9.582155800000002,
"LogP": 3.8804000000000034,
"Molecular Weight": 546.0490000000003,
"QED": 0.5666229531718172
} | C25H28ClN5O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[16*]c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1',... |
CCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1 | {
"ESOL (logS)": -11.205973200000003,
"LogP": 4.865400000000005,
"Molecular Weight": 426.5760000000002,
"QED": 0.5627279127452155
} | C26H35FN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C2CN(C)Cc3cc([16*])ccc32)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC(F)CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2CN(C)Cc3cc([16*])ccc32)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C2CN(C)Cc3cc([16*])ccc32)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC(F)CC1', ['4', '5']]] |
CC(CO)(NC(=O)NCc1cccc(F)c1)C1CCCCC1 | {
"ESOL (logS)": -6.984467400000002,
"LogP": 2.9562000000000017,
"Molecular Weight": 308.39700000000016,
"QED": 0.7829486089291039
} | C17H25FN2O2 | ['[4*]C([8*])(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)CO', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1ccc(CCn2cnc3c(Nc4cccc(N)c4)nc(NCCCCCCO)nc32)cc1 | {
"ESOL (logS)": -13.1348412,
"LogP": 3.941600000000002,
"Molecular Weight": 460.58600000000035,
"QED": 0.1581513146447022
} | C25H32N8O | ['[16*]c1ccc(N)cc1', '[8*]CC[8*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[5*]N[5*]', '[4*]CCCCCCO'] | [['[4*]CCCCCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[8*]CC[8*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc(N)cc1', ['8',... |
O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -12.419230200000005,
"LogP": 4.8822000000000045,
"Molecular Weight": 522.4910000000003,
"QED": 0.3108232952784706
} | C27H32BrN5O | ['[1*]C(=O)NN(C[8*])c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Br)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)NN(C[8*])c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C(=O)NN(C[8*])c1ccccc1', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2ccccc2c(C)c1CC(=O)N(C)[C@@H](C)Cc1ccsc1 | {
"ESOL (logS)": -8.391019800000002,
"LogP": 4.545240000000004,
"Molecular Weight": 352.503,
"QED": 0.6750154841073125
} | C21H24N2OS | ['[16*]c1c(C)nc2ccccc2c1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*][C@@H](C)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2ccccc2c1C', ['8', '16']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1nc2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2s1 | {
"ESOL (logS)": -6.707394400000002,
"LogP": 3.4968200000000023,
"Molecular Weight": 349.41900000000004,
"QED": 0.6119477106606053
} | C18H15N5OS | ['[16*]c1ccc2nc(C)sc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)sc2c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCC1CCN(C(=O)Cc2cccc(F)c2F)CC1 | {
"ESOL (logS)": -5.9317206,
"LogP": 2.3923000000000005,
"Molecular Weight": 283.31800000000004,
"QED": 0.848900959910593
} | C15H19F2NO2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
COc1cc(NCc2cc(OC)c([O-])c([N+](=O)[O-])c2)cc(OC)c1 | {
"ESOL (logS)": -8.011553,
"LogP": 2.3063000000000002,
"Molecular Weight": 333.32000000000005,
"QED": 0.6118372032010858
} | C16H17N2O6- | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])c([O-])c([N+](=O)[O-])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([O-])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c([O-])c... |
Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O | {
"ESOL (logS)": -7.841679000000002,
"LogP": 3.1221000000000014,
"Molecular Weight": 472.38000000000017,
"QED": 0.48159297476152135
} | C22H23Cl2N7O | ['[14*]c1ccc2c3c(=O)n(C)nc(Cl)c3cn2n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2c3c(=O)n(C)nc(Cl)c3cn2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']]] |
c1cc(-c2cnn3cc(-c4ccsc4)cnc23)ccn1 | {
"ESOL (logS)": -4.933182,
"LogP": 3.519800000000002,
"Molecular Weight": 278.34000000000003,
"QED": 0.5631970533904065
} | C15H10N4S | ['[16*]c1ccncc1', '[16*]c1cnc2c([16*])cnn2c1', '[16*]c1ccsc1'] | [['[16*]c1ccncc1', '[16*]c1cnc2c([16*])cnn2c1', ['16', '16']], ['[16*]c1cnc2c([16*])cnn2c1', '[16*]c1ccsc1', ['16', '16']]] |
CCCC(=O)c1ccn(C[C@H](C)C(N)=O)c1 | {
"ESOL (logS)": -6.397334599999999,
"LogP": 1.5923,
"Molecular Weight": 222.28799999999995,
"QED": 0.7427138686363147
} | C12H18N2O2 | ['[6*]C(=O)CCC', '[9*]n1ccc([16*])c1', '[8*]C[C@H](C)C(N)=O'] | [['[6*]C(=O)CCC', '[9*]n1ccc([16*])c1', ['6', '16']], ['[8*]C[C@H](C)C(N)=O', '[9*]n1ccc([16*])c1', ['8', '9']]] |
CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)OCO2.Cl | {
"ESOL (logS)": -8.446509200000001,
"LogP": 4.6357000000000035,
"Molecular Weight": 352.261,
"QED": 0.782822523429952
} | C18H19Cl2NO2 | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1ccccc1Cl', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', 'Cl'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
N#Cc1ccc(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1 | {
"ESOL (logS)": -8.429465400000002,
"LogP": 2.60198,
"Molecular Weight": 349.3900000000001,
"QED": 0.8036819391296478
} | C20H19N3O3 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']... |
C[C@H]1CN(CC(=O)Nc2nccs2)C[C@@H](C)S1 | {
"ESOL (logS)": -4.548410199999999,
"LogP": 1.9073999999999995,
"Molecular Weight": 271.411,
"QED": 0.9119105624235403
} | C11H17N3OS2 | ['[5*]N1C[C@@H](C)S[C@@H](C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C[C@@H](C)S[C@@H](C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
Cc1cc(NC(=O)NCc2ccccc2-n2ccnc2)no1 | {
"ESOL (logS)": -5.7503362,
"LogP": 2.4904200000000003,
"Molecular Weight": 297.31800000000004,
"QED": 0.7744728009635842
} | C15H15N5O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1cccc(Nc2ncnc(N3CCCC3)c2N)n1 | {
"ESOL (logS)": -4.5349006,
"LogP": 2.10602,
"Molecular Weight": 270.34,
"QED": 0.8888010445410931
} | C14H18N6 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCCC1'] | [['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
CSc1nncc2cnc(C)n12 | {
"ESOL (logS)": -2.0948738000000002,
"LogP": 1.15462,
"Molecular Weight": 180.236,
"QED": 0.6174419991035085
} | C7H8N4S | ['[11*]SC', '[14*]c1nncc2cnc(C)n12'] | [['[11*]SC', '[14*]c1nncc2cnc(C)n12', ['11', '14']]] |
COC(=O)c1cccc(CCNS(=O)(=O)c2ccccc2C#N)c1 | {
"ESOL (logS)": -7.1947348,
"LogP": 1.86588,
"Molecular Weight": 344.39200000000005,
"QED": 0.8070484695506697
} | C17H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)Nc1ccnc(N2CCC[C@H](c3[nH+]ccn3Cc3cccnc3)C2)n1 | {
"ESOL (logS)": -7.890798800000001,
"LogP": 2.7398000000000007,
"Molecular Weight": 378.5040000000001,
"QED": 0.7139603401179297
} | C21H28N7+ | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCC[C@H]([15*])C1', '[9*]n1cc[nH+]c1[14*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC[C@H]([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc[nH+]c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1cc[nH+]c1[14*]', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]... |
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)o2)c1C | {
"ESOL (logS)": -6.772960600000001,
"LogP": 2.775260000000001,
"Molecular Weight": 303.314,
"QED": 0.6773248291952264
} | C16H17NO5 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C | {
"ESOL (logS)": -33.543773,
"LogP": 1.1611000000000051,
"Molecular Weight": 1189.4,
"QED": 0.03603591228268679
} | C58H80N10O15S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']... |
CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.121686400000001,
"LogP": 2.9049000000000005,
"Molecular Weight": 346.38700000000006,
"QED": 0.7705197806938492
} | C16H15FN4O2S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COCCOCOC(CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 | {
"ESOL (logS)": -15.192145200000002,
"LogP": 5.528240000000006,
"Molecular Weight": 426.6700000000002,
"QED": 0.25530248638313385
} | C23H42O5Si | ['[3*]OC', '[4*]CC[4*]', '[3*]OCO[3*]', '[4*]C([8*])CCCCO', '[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OCO[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OCO[3*]', '[4*]C([8*])CCCCO', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]C([8*])CCCCO', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
CC(C)(CO)CCCOCCCC(C)(C)CO | {
"ESOL (logS)": -10.075876200000002,
"LogP": 2.600400000000002,
"Molecular Weight": 246.39099999999993,
"QED": 0.5825353857447865
} | C14H30O3 | ['[4*]CCCC(C)(C)CO', '[3*]O[3*]', '[4*]CCCC(C)(C)CO'] | [['[3*]O[3*]', '[4*]CCCC(C)(C)CO', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC(C)(C)CO', ['3', '4']]] |
O=c1cnn(Cc2ccccc2)c(=O)[nH]1 | {
"ESOL (logS)": -2.2371832,
"LogP": -0.02009999999999995,
"Molecular Weight": 203.20100000000002,
"QED": 0.7453958362527227
} | C10H9N3O2 | ['[9*]n1ncc(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1ncc(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCNC(=O)c1ccccc1C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.971147400000001,
"LogP": 2.972500000000001,
"Molecular Weight": 283.30199999999996,
"QED": 0.6770709358112664
} | C17H14FNO2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cccn2c(=O)c(C(=O)NC3CCCC3)c(O)nc12 | {
"ESOL (logS)": -3.5093573999999994,
"LogP": 1.38092,
"Molecular Weight": 287.31899999999996,
"QED": 0.8737422145672405
} | C15H17N3O3 | ['[16*]c1c(O)nc2c(C)cccn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(O)nc2c(C)cccn2c1=O', ['6', '16']]] |
COc1cccc(/C=C2\SC(=S)C(N)C2=O)c1OC | {
"ESOL (logS)": -4.699026,
"LogP": 2.0153,
"Molecular Weight": 295.38500000000005,
"QED": 0.6797570349762961
} | C13H13NO3S2 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', '[7*]=C1SC(=S)C(N)C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[7*]=Cc1cccc([16*])c1[16*]', '[7*]=C1SC(=S)C(N)C1=O', ['7', '7']]] |
Nc1nc(NC(=O)c2ccccc2Cl)nn1-c1ccccc1 | {
"ESOL (logS)": -5.279013600000001,
"LogP": 2.755200000000001,
"Molecular Weight": 313.748,
"QED": 0.7781916924204682
} | C15H12ClN5O | ['[9*]n1nc([14*])nc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])nc1N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[9*]n1nc([14*])nc1N', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 | {
"ESOL (logS)": -8.855829800000002,
"LogP": 3.019000000000002,
"Molecular Weight": 386.4290000000001,
"QED": 0.6504657729845228
} | C19H18N2O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[... |
COc1cccc2c1N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C | {
"ESOL (logS)": -8.261675000000004,
"LogP": 5.094000000000004,
"Molecular Weight": 416.5250000000001,
"QED": 0.6433138619448142
} | C25H28N4O2 | ['[3*]OC', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2cccc([16*])c21', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2cccc([16*])c21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2cccc([16*])c21', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2cccc([16*])c21', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5',... |
O=C(CP(=O)(O)O)NCCCc1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -9.234204600000002,
"LogP": 2.705400000000001,
"Molecular Weight": 349.32300000000004,
"QED": 0.5029888957244181
} | C17H20NO5P | ['[1*]C(=O)CP(=O)(O)O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CP(=O)(O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c(C)c1CCC(=O)O | {
"ESOL (logS)": -13.436279600000006,
"LogP": 6.648720000000005,
"Molecular Weight": 507.0300000000004,
"QED": 0.33896202153571026
} | C29H31ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cncc(Cl)c1', '[15*]C1CCCC1', '[8*]CCC(=O)O'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*... |
CC(=O)Nc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -5.127315599999999,
"LogP": 2.6047000000000002,
"Molecular Weight": 283.28299999999996,
"QED": 0.8793459231977606
} | C16H13NO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COCCN(C)C(=O)Nc1ccccc1C(=O)N(C)C1CCCCC1 | {
"ESOL (logS)": -8.187127800000003,
"LogP": 3.2014000000000022,
"Molecular Weight": 347.45900000000023,
"QED": 0.8594478932314423
} | C19H29N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], [... |
CC(=O)N1CCc2cc(NC(=O)c3cnccn3)ccc21 | {
"ESOL (logS)": -3.7721556,
"LogP": 1.6379,
"Molecular Weight": 282.30300000000005,
"QED": 0.9081888334976354
} | C15H14N4O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
O=C(NCC(=O)N1CCCc2ccccc21)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.026496800000001,
"LogP": 3.276200000000001,
"Molecular Weight": 349.4340000000002,
"QED": 0.8932640742784284
} | C21H23N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
COC(=O)c1cc(C(=O)NCc2ccncc2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -6.4132332000000005,
"LogP": 1.9839,
"Molecular Weight": 336.35100000000006,
"QED": 0.720157995408659
} | C18H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[1... |
CC1=NN(C)C(=O)/C1=C/c1cn(CC2CO2)c2ccccc12 | {
"ESOL (logS)": -5.0581024,
"LogP": 2.2714000000000008,
"Molecular Weight": 295.342,
"QED": 0.6440595374589979
} | C17H17N3O2 | ['[7*]=C1C(=O)N(C)N=C1C', '[7*]=Cc1cn([9*])c2ccccc12', '[8*]C[8*]', '[13*]C1CO1'] | [['[7*]=C1C(=O)N(C)N=C1C', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cn([9*])c2ccccc12', ['8', '9']], ['[8*]C[8*]', '[13*]C1CO1', ['8', '13']]] |
CCOc1cccc(Nc2nn(C)c3c2Cc2cc(OCC)c(OCC(=O)NCC4CC4)cc2-3)c1 | {
"ESOL (logS)": -13.136276400000005,
"LogP": 4.437300000000003,
"Molecular Weight": 476.57700000000034,
"QED": 0.33293299625009254
} | C27H32N4O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nn(C)c2c1Cc1cc([16*])c([16*])cc1-2', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nn(C)c2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[3*]O[3*]', '[14*]c1nn(C)c2c... |
Cc1ccc(CNS(=O)(=O)c2cncc(Br)c2)cn1 | {
"ESOL (logS)": -5.8681442,
"LogP": 2.02602,
"Molecular Weight": 342.218,
"QED": 0.9228587859261504
} | C12H12BrN3O2S | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cncc(Br)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cncc(Br)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cc(C)ccn1 | {
"ESOL (logS)": -4.4242974,
"LogP": 2.30192,
"Molecular Weight": 309.369,
"QED": 0.9256697498647475
} | C18H19N3O2 | ['[1*]C(C)=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C(C)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
CC(C)CN1C(=O)CCC12CCC(NC(=O)Cc1ccccn1)CC2 | {
"ESOL (logS)": -7.106583200000001,
"LogP": 2.700100000000001,
"Molecular Weight": 343.47100000000006,
"QED": 0.8939933817581972
} | C20H29N3O2 | ['[8*]CC(C)C', '[10*]N1C(=O)CCC12CCC([15*])CC2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1C(=O)CCC12CCC([15*])CC2', ['5', '15']], ['[8*]CC(C)C', '[10*]N1C(=O)CCC12CCC([15*])CC2', ['8', '10']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(NC(=O)c2cccs2)cc1CSC1CCCC1 | {
"ESOL (logS)": -9.370955000000002,
"LogP": 5.184800000000004,
"Molecular Weight": 347.50500000000017,
"QED": 0.7817826968361422
} | C18H21NO2S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[4*]C[8*]', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[1... |
N#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OC2CCNCC2)ccc1C3=O | {
"ESOL (logS)": -5.909631200000003,
"LogP": 3.8112800000000018,
"Molecular Weight": 427.5040000000002,
"QED": 0.6494449888031074
} | C26H25N3O3 | ['[16*]c1ccc2c(c1)C1(CCOCC1)c1[nH]c3cc(C#N)ccc3c1C2=O', '[3*]O[3*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C1(CCOCC1)c1[nH]c3cc(C#N)ccc3c1C2=O', ['3', '16']]] |
CC(C)C(NC(=O)CCCn1ccc2cc(Cl)ccc21)C(N)=O | {
"ESOL (logS)": -8.473807,
"LogP": 2.7010000000000005,
"Molecular Weight": 335.8350000000001,
"QED": 0.8157121380236612
} | C17H22ClN3O2 | ['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(Cl)ccc21'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(Cl)ccc21', ['8', '9']]] |
COc1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl | {
"ESOL (logS)": -7.451915600000001,
"LogP": 2.9900000000000007,
"Molecular Weight": 422.93800000000016,
"QED": 0.5845700660354822
} | C19H23ClN4O3S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2n[nH]c3ccc([16*])cc23)cc1', '[5*]N[5*]', '[15*]C1CCNCC1', 'Cl'] | [['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2n[nH]c3ccc([16*])cc23)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2n[nH]c3ccc([16*])cc23)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCNCC1', ['5', '15']]] |
Cc1ccc(C)c(NC(=O)C2C(=O)N(C)c3ccccc32)c1 | {
"ESOL (logS)": -4.838343000000002,
"LogP": 3.0021400000000016,
"Molecular Weight": 294.35400000000004,
"QED": 0.8656107906874828
} | C18H18N2O2 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C(=O)C1C(=O)N(C)c2ccccc21'] | [['[1*]C(=O)C1C(=O)N(C)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCOCC1 | {
"ESOL (logS)": -4.0096072,
"LogP": 0.5441,
"Molecular Weight": 312.3910000000001,
"QED": 0.8153893320702549
} | C14H20N2O4S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Nc1cc(C(=O)Nc2ccccc2)ccc1Br | {
"ESOL (logS)": -4.929785600000001,
"LogP": 3.2836000000000016,
"Molecular Weight": 291.148,
"QED": 0.8341822965557645
} | C13H11BrN2O | ['[16*]c1ccc(Br)c(N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c(N)c1', ['6', '16']]] |
CC1CN(C(=O)CNC(=O)Cc2ccccc2)CC(C)O1 | {
"ESOL (logS)": -4.9543436,
"LogP": 0.9810999999999999,
"Molecular Weight": 290.363,
"QED": 0.8991042560610798
} | C16H22N2O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2c(cc1OC)C(C)N(C(=O)c1sccc1C)CC2 | {
"ESOL (logS)": -6.265838000000001,
"LogP": 3.8332200000000025,
"Molecular Weight": 331.4370000000001,
"QED": 0.8577612784348538
} | C18H21NO3S | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', '[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
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