smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(C(=O)C(C)Sc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1 | {
"ESOL (logS)": -5.445388599999999,
"LogP": 1.9003199999999996,
"Molecular Weight": 329.38500000000005,
"QED": 0.4968874177510689
} | C15H15N5O2S | ['[16*]c1ccc(C)cc1', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[14*]c1nc2nc(N)[nH]c(=O)c2[nH]1'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2nc(N)[nH]c(=O)c2[nH]1', ['11', '14']]] |
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc([N+](=O)[O-])c2ccccc12 | {
"ESOL (logS)": -7.156958400000004,
"LogP": 5.6661000000000055,
"Molecular Weight": 429.5670000000001,
"QED": 0.3482182068436875
} | C21H23N3O3S2 | ['CSC(=S)N1CC2(CCCCC2)CO/C1=N\\c1ccc([N+](=O)[O-])c2ccccc12'] | [] |
CCOC(=O)N1CCN(C(=O)C2CC2c2cccs2)CC1 | {
"ESOL (logS)": -5.0640476,
"LogP": 2.1523000000000003,
"Molecular Weight": 308.4030000000001,
"QED": 0.8595165315267496
} | C15H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1cccs1', '[15*]C1CC1[15*]', ['14', '15']]] |
CN1CCN=C1Nc1cccnc1 | {
"ESOL (logS)": -1.8433696000000002,
"LogP": 0.7949000000000002,
"Molecular Weight": 176.223,
"QED": 0.6875457226487748
} | C9H12N4 | ['[5*]NC1=NCCN1C', '[16*]c1cccnc1'] | [['[5*]NC1=NCCN1C', '[16*]c1cccnc1', ['5', '16']]] |
COc1cc(OC)cc(N(CCCN2CCS(=O)(=O)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -11.250122600000003,
"LogP": 3.3061000000000016,
"Molecular Weight": 536.6580000000002,
"QED": 0.3187399322799765
} | C27H32N6O4S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCS(=O)(=O)CC1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCS(=O)(=O)CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*]... |
CCc1ccc(OCC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1 | {
"ESOL (logS)": -8.691858600000002,
"LogP": 2.8972000000000016,
"Molecular Weight": 340.42300000000006,
"QED": 0.8430247572871318
} | C20H24N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(... |
COCCc1ccc(Oc2ccc(NC3CCOC3=O)cc2)cc1 | {
"ESOL (logS)": -8.792732,
"LogP": 3.3952000000000018,
"Molecular Weight": 327.38000000000005,
"QED": 0.7900388323527061
} | C19H21NO4 | ['[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CCOC1=O'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOC1=O', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)cc(OC)c1O | {
"ESOL (logS)": -8.84799,
"LogP": 1.4605,
"Molecular Weight": 660.6250000000001,
"QED": 0.28508433846874714
} | C32H36O15 | ['[3*]OC', '[3*]O[C@@H]1c2cc([16*])c([16*])cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[13*][C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[C@@H]1c2cc([16*])c([16*])cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21', '[13*][C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[3*]O[C@@H]1c2cc([16*])c([16*])cc2[C@@H](c2cc([16*])c(O)c([16... |
CC(C)S(=O)(=O)N1CC2Cc3c(n[nH]c3-c3ccncc3)C2C1 | {
"ESOL (logS)": -4.9133418,
"LogP": 1.7813999999999999,
"Molecular Weight": 332.42900000000003,
"QED": 0.9290968152507034
} | C16H20N4O2S | ['[12*]S(=O)(=O)C(C)C', '[5*]N1CC2Cc3c(n[nH]c3[14*])C2C1', '[16*]c1ccncc1'] | [['[5*]N1CC2Cc3c(n[nH]c3[14*])C2C1', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N1CC2Cc3c(n[nH]c3[14*])C2C1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(NNc1c2c(nc3ccccc13)CCCC2)c1cnccn1 | {
"ESOL (logS)": -5.2541966,
"LogP": 2.6605000000000008,
"Molecular Weight": 319.368,
"QED": 0.7255738324976369
} | C18H17N5O | ['[6*]C(=O)NNc1c2c(nc3ccccc13)CCCC2', '[14*]c1cnccn1'] | [['[6*]C(=O)NNc1c2c(nc3ccccc13)CCCC2', '[14*]c1cnccn1', ['6', '14']]] |
CCc1nn2c(-c3cc(F)cc(F)c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 | {
"ESOL (logS)": -9.637532800000004,
"LogP": 4.9912000000000045,
"Molecular Weight": 431.46400000000017,
"QED": 0.430468273008218
} | C21H19F2N3O3S | ['[8*]CC', '[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1cc(F)cc(F)c1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['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']], ['[8*]CC', '[14*]c1nn2c([14*])c([14*])nc2s1', ['8', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1cc(F)cc(F)c1', ['14', '16'... |
O=C(Nc1cc2c3c(c1)CCN3C(=O)CC2)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.719129600000002,
"LogP": 3.927400000000003,
"Molecular Weight": 342.39799999999997,
"QED": 0.7670832787547286
} | C22H18N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2c3c(c1)CCN3C(=O)CC2', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c3c(c1)CCN3C(=O)CC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
O=c1c(Cl)c(C(F)(F)F)oc2ccc([N+](=O)[O-])cc12 | {
"ESOL (logS)": -4.2614628,
"LogP": 3.373400000000001,
"Molecular Weight": 293.584,
"QED": 0.5965863831937818
} | C10H3ClF3NO4 | ['[14*]c1oc2ccc([N+](=O)[O-])cc2c(=O)c1Cl', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1oc2ccc([N+](=O)[O-])cc2c(=O)c1Cl', ['8', '14']]] |
Cc1nn(-c2ccccc2)cc1C(=O)N1CCCCC1Cn1cccn1 | {
"ESOL (logS)": -6.571951200000001,
"LogP": 3.0721200000000017,
"Molecular Weight": 349.438,
"QED": 0.7272783976421127
} | C20H23N5O | ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', ['9', '16']]] |
CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1C | {
"ESOL (logS)": -6.803891400000001,
"LogP": 2.6492000000000013,
"Molecular Weight": 310.467,
"QED": 0.7846237280613668
} | C15H26N4OS | ['[8*]CCC', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
Cc1ccc(-n2nc(C3CCN(C(C)C(=O)N4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 | {
"ESOL (logS)": -9.260791600000003,
"LogP": 3.6660200000000014,
"Molecular Weight": 526.6450000000003,
"QED": 0.4115835751647737
} | C29H34N8O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16'... |
CC(C)C1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -11.780935200000002,
"LogP": 4.1780000000000035,
"Molecular Weight": 621.096,
"QED": 0.44271990158202107
} | C22H25ClF4N2O6S3 | ['[8*]C(C)C', '[5*]N1CCC([15*])([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', '[12*]S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*]N1CCC([15*])([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F', ['5', '12']], ['[8*]C(C)C', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']]] |
O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)N/C(=N\O)Nc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.745944200000002,
"LogP": 4.829500000000003,
"Molecular Weight": 497.31600000000014,
"QED": 0.14553647332217956
} | C19H14Cl2N4O6S | ['[16*]c1c(Cl)cccc1[N+](=O)[O-]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=NO)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[16*]c1c(Cl)cccc1[N+](=O)[O-]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=NO)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC(=NO)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Cc1cscc1C(=O)N1C[C@H]2C[NH2+]C[C@@H]2C1 | {
"ESOL (logS)": -2.0562411999999997,
"LogP": 0.32171999999999984,
"Molecular Weight": 237.34799999999993,
"QED": 0.7502936939586319
} | C12H17N2OS+ | ['[16*]c1cscc1C', '[1*]C([6*])=O', '[5*]N1C[C@H]2C[NH2+]C[C@@H]2C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2C[NH2+]C[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']]] |
O=C(NC(c1ccccn1)C1CCCC1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -6.552531800000002,
"LogP": 3.133300000000002,
"Molecular Weight": 329.4440000000001,
"QED": 0.9231521967363436
} | C19H27N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[15*]C1CCCC1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
N#Cc1c(-c2ccc(OCC(=O)NCC(O)CO)cc2)c(C#N)c2nc3ccccc3n2c1N | {
"ESOL (logS)": -7.8288682,
"LogP": 1.3282599999999993,
"Molecular Weight": 456.46200000000016,
"QED": 0.32261332414883037
} | C24H20N6O4 | ['[16*]c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(O)CO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)CO', '[5*]N[5*]', ['4', '5']], ['[16*]c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCBr)[C@H]21 | {
"ESOL (logS)": -10.507861000000005,
"LogP": 7.544700000000008,
"Molecular Weight": 508.5000000000002,
"QED": 0.2692805517821882
} | C29H34BrNO2 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2c(c3ccccc31)[C@H]1[C@@]([15*])(C)CCC[C@]1(C)c1ccc([16*])cc1-2', '[8*]C(C)C', '[8*]CCBr'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c2c(c3ccccc31)[C@H]1[C@@]([15*])(C)CCC[C@]1(C)c1ccc([16*])cc1-2', ['6', '15']], ['[8*]CCBr', '[9*]n1c2c(c3ccccc31)[C@H]1[C@@]([15*])(C)CCC[C@]1(C)c1ccc([16*])cc1-2', ['8', '9']], ['[8*]C(C)C', '[9*]n1c2c(c3ccccc31)[C@H]1[C@@]([15*])(C)CCC[C@]1(C)c1ccc([... |
O=C(c1cnnn1-c1ccccc1)N(Cc1ccsc1)C1CC1 | {
"ESOL (logS)": -7.195503800000003,
"LogP": 3.133600000000002,
"Molecular Weight": 324.4090000000001,
"QED": 0.7243314442587986
} | C17H16N4OS | ['[1*]C([6*])=O', '[9*]n1nncc1[14*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nncc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[9*]n1nncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCC[NH+](C)C[C@H]1CCN(C(=O)c2ccnc(OC(C)(C)C)c2)C1 | {
"ESOL (logS)": -7.1265918,
"LogP": 1.6457000000000006,
"Molecular Weight": 334.4840000000001,
"QED": 0.8603514209386759
} | C19H32N3O2+ | ['[4*]CCC', '[5*][NH+]([5*])C', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]CCC', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[5*]... |
COc1cccc(NCc2ccc(-n3ccnc3)cc2)c1 | {
"ESOL (logS)": -7.142516600000001,
"LogP": 3.493000000000001,
"Molecular Weight": 279.343,
"QED": 0.7767015729938571
} | C17H17N3O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=CC(C1=C(O)OC2(CCCC2)CC1=O)c1ccccc1 | {
"ESOL (logS)": -6.096641000000002,
"LogP": 4.028000000000003,
"Molecular Weight": 284.3549999999999,
"QED": 0.8524190198723685
} | C18H20O3 | ['[8*]C(C=C)C1=C(O)OC2(CCCC2)CC1=O', '[16*]c1ccccc1'] | [['[8*]C(C=C)C1=C(O)OC2(CCCC2)CC1=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)cc2c1 | {
"ESOL (logS)": -4.1522148,
"LogP": 3.3798200000000005,
"Molecular Weight": 275.31100000000004,
"QED": 0.5591354866111541
} | C17H13N3O | ['[16*]c1cc2cc(C)ccc2[nH]c1=O', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nc2ccccc2[nH]1', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['14', '16']]] |
CC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3)no2)cc1 | {
"ESOL (logS)": -8.305706400000002,
"LogP": 3.7085000000000017,
"Molecular Weight": 336.347,
"QED": 0.6940421880723515
} | C19H16N2O4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])on1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc... |
Nc1ncnn2c(-c3ccnc(F)c3)cc(C(=O)N[C@H]3CC[C@H](O)CC3)c12 | {
"ESOL (logS)": -4.6703226,
"LogP": 1.5458999999999996,
"Molecular Weight": 370.38800000000015,
"QED": 0.6020716485640232
} | C18H19FN6O2 | ['[14*]c1cc([16*])c2c(N)ncnn12', '[16*]c1ccnc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(N)ncnn12', ['6', '16']], ['[14*]c1cc([16*])c2c(N)ncnn12', '[16*]c1ccnc(F)c1', ['14', '16']]] |
N#CC1CCN(C(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -4.538285600000001,
"LogP": 2.5915800000000004,
"Molecular Weight": 298.3210000000001,
"QED": 0.9258221511160103
} | C16H15FN4O | ['[5*]N1CCC(C#N)CC1', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C#N)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
C=CCc1ccc(O)c(-c2ccn(Cc3ccccc3)n2)c1 | {
"ESOL (logS)": -7.616744200000001,
"LogP": 4.032500000000003,
"Molecular Weight": 290.366,
"QED": 0.7203296979644255
} | C19H18N2O | ['[8*]CC=C', '[16*]c1ccc(O)c([16*])c1', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]CC=C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl | {
"ESOL (logS)": -11.984871800000006,
"LogP": 5.318800000000006,
"Molecular Weight": 538.0690000000003,
"QED": 0.28329336569493474
} | C28H28ClN3O4S | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1nc2cc3c(cc2s1)OCCO3', 'Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc3c(cc2s1)OCCO3', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[... |
Cc1ccccc1S(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -18.703300800000005,
"LogP": 8.635320000000004,
"Molecular Weight": 677.2660000000002,
"QED": 0.1282015742162007
} | C40H37ClN2O4S | ['[12*]S(=O)(=O)c1ccccc1C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', '[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', ['8', '14']], ['[8*]CCC[8*]', '[9*]n1c([14*]... |
CCCS(=O)(=O)N1CCCC(C(=O)N(C)CCC(C)C)C1 | {
"ESOL (logS)": -8.0204956,
"LogP": 1.9426999999999999,
"Molecular Weight": 318.48300000000006,
"QED": 0.720650987044223
} | C15H30N2O3S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CN(C(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.434137400000004,
"LogP": 6.281600000000006,
"Molecular Weight": 547.5370000000001,
"QED": 0.3642707430237309
} | C31H35BrN2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*][C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', '[5*]N1CCOCC1', '[16*]c1ccc(Br)cc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[15*][C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]',... |
COc1cc(C)c(C(=O)NCCc2ccc(F)cc2F)cc1OC | {
"ESOL (logS)": -8.1508096,
"LogP": 3.262920000000002,
"Molecular Weight": 335.35,
"QED": 0.8813500002022764
} | C18H19F2NO3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
Cl.N[C@@H]1C[C@@H]1c1ccc(O)c(O)c1 | {
"ESOL (logS)": -2.2747946,
"LogP": 1.3341999999999998,
"Molecular Weight": 201.653,
"QED": 0.6010141201593187
} | C9H12ClNO2 | ['Cl', '[15*][C@H]1C[C@H]1N', '[16*]c1ccc(O)c(O)c1'] | [['[15*][C@H]1C[C@H]1N', '[16*]c1ccc(O)c(O)c1', ['15', '16']]] |
OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-] | {
"ESOL (logS)": -5.434042400000006,
"LogP": -5.634599999999992,
"Molecular Weight": 440.9420000000001,
"QED": 0.17786186901647116
} | C18H29ClO8S | ['[4*][C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO', '[Cl-]'] | [['[3*]O[3*]', '[4*][C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]CO', '[4*][C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cc(C2CCCCC2)no1)c1ccc2cc3n(c2c1)CCCNC3=O | {
"ESOL (logS)": -6.590809800000002,
"LogP": 4.062800000000003,
"Molecular Weight": 392.4590000000002,
"QED": 0.703317187586068
} | C22H24N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[15*]C1CCCCC1', '[16*]c1ccc2cc3n(c2c1)CCCNC3=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CCCNC3=O', ['6', '16']], ['[14*]c1cc([14*])on1', '[15*]C1CCCCC1', ['14', '15']]] |
COC(=O)c1sccc1N=C(S)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.921341000000001,
"LogP": 3.7032000000000007,
"Molecular Weight": 310.37500000000006,
"QED": 0.3932096746324616
} | C13H11FN2O2S2 | ['[3*]OC', '[1*]C([6*])=O', '[5*]NC(S)=Nc1ccsc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC(S)=Nc1ccsc1[14*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]NC(S)=Nc1ccsc1[14*]', ['6', '14']]] |
COC(=O)CCc1cc(C)nc2cc(OC)c(OC)cc12 | {
"ESOL (logS)": -6.6834448,
"LogP": 2.6660200000000005,
"Molecular Weight": 289.331,
"QED": 0.7920059532274849
} | C16H19NO4 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[16*]c1cc2nc(C)cc([16*])c2cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc2nc(C)cc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2nc(C)cc([16*])c2cc1[16*]', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cc2nc(C)cc([16*])c2cc1[16*]', ['8', '16']]] |
Cc1ccc2nc(CSc3nnc(C)s3)cn2c1 | {
"ESOL (logS)": -5.327430200000001,
"LogP": 3.094940000000001,
"Molecular Weight": 276.39000000000004,
"QED": 0.6894553949425759
} | C12H12N4S2 | ['[14*]c1cn2cc(C)ccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)s1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2cc(C)ccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
O=C(Cc1cccs1)N1CCN(CC(F)(F)F)CC1 | {
"ESOL (logS)": -4.9325942000000005,
"LogP": 1.9971,
"Molecular Weight": 292.326,
"QED": 0.8504989548472939
} | C12H15F3N2OS | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N1CCN([5*])CC1', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1 | {
"ESOL (logS)": -8.524366,
"LogP": 3.2349200000000016,
"Molecular Weight": 581.6720000000001,
"QED": 0.44218596759770407
} | C28H27N3O7S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1C[C@H]2[C@H]3C(=O)N([10*])C(=O)[C@H]3C[C@H]([15*])[C@@]2(O)C1', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1C[C@H]2[C@H]3C(=O)N([10*])C(=O)[C@H]3C[C@H]([15*])[C@@]2(O)C1', ['3', '15']], ['[5*]N1C[C@H]2[C@H]3C(=O)N([10*])C(=O)[C@H]3C[C@H]([15*])[C@@]2(O)C1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[1... |
COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC1 | {
"ESOL (logS)": -6.190449600000001,
"LogP": 3.143200000000001,
"Molecular Weight": 291.3280000000001,
"QED": 0.8785937391005291
} | C14H13NO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', ['6', '16']], ['[14*]c1ccco1', '[14*]c1scc([16*])c1[16*]', ['14', '16']]] |
COC(=O)CC1Oc2ccccc2N(Cc2nccs2)C1=O | {
"ESOL (logS)": -5.638046800000001,
"LogP": 2.0004,
"Molecular Weight": 318.35400000000004,
"QED": 0.8065987200430896
} | C15H14N2O4S | ['[3*]OC', '[1*]C(=O)C[8*]', '[8*]CN1C(=O)C([13*])Oc2ccccc21', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[8*]CN1C(=O)C([13*])Oc2ccccc21', ['8', '13']], ['[8*]CN1C(=O)C([13*])Oc2ccccc21', '[14*]c1nccs1', ['8', '14']]] |
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CC=C(c2ccccc2)CC1 | {
"ESOL (logS)": -6.1891652000000015,
"LogP": 3.564400000000002,
"Molecular Weight": 346.3860000000001,
"QED": 0.7883756244018738
} | C21H18N2O3 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', '[5*]N1CC=C(c2ccccc2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
Cc1cccc(NC(=O)Cc2nc3nc(C)cc(C)n3n2)n1 | {
"ESOL (logS)": -4.4594996,
"LogP": 1.6257599999999999,
"Molecular Weight": 296.334,
"QED": 0.7936242118709669
} | C15H16N6O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']]] |
COc1ccc(C2(O)CCCCC2)c(OC)c1OC | {
"ESOL (logS)": -5.925672400000001,
"LogP": 2.8641000000000014,
"Molecular Weight": 266.33699999999993,
"QED": 0.910006794784594
} | C15H22O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[15*]C1(O)CCCCC1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[15*]C1(O)CCCCC1', '[16*]c1ccc([16*])c([16*])c1[16*]', ['15', '16']]] |
CC(C)(O)CC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -11.423512800000003,
"LogP": 4.326400000000002,
"Molecular Weight": 622.8840000000001,
"QED": 0.22009137598876802
} | C36H62O8 | ['[7*]=CCCC(C)(C)O', '[4*]CC(=[7*])[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC(=[7*])[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[7*]=CCCC(C)(C)O', '[4*]CC(=[7*])[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C', ['7', ... |
C=C(C)CN(CC)C(=O)Cc1cccc2cccnc12 | {
"ESOL (logS)": -7.089029000000002,
"LogP": 3.201900000000002,
"Molecular Weight": 268.36,
"QED": 0.7801588745012566
} | C17H20N2O | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCCC(C)c1nc(C(N)=O)c2nc(O)n(-c3ccc(OC)cc3OC)c2n1 | {
"ESOL (logS)": -8.3503328,
"LogP": 2.540800000000001,
"Molecular Weight": 385.42400000000015,
"QED": 0.6399065011289289
} | C19H23N5O4 | ['[8*]C(C)CCC', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', '[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', ['6', '14']], ['[8*]C(C)CCC', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', ['8', '14']], ['[9*]n1c(O)nc2c([14*])nc([14*])nc21', '[16*]c1ccc([16*])c([16*])c1', ['... |
Cc1ccc(CN2CC(C(=O)Nc3cccn(C)c3=O)CC2=O)cc1 | {
"ESOL (logS)": -5.633228600000001,
"LogP": 1.6809199999999997,
"Molecular Weight": 339.39500000000015,
"QED": 0.9211703913087811
} | C19H21N3O3 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccn(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)NC(=O)c1cc2cnn(C3CCCC3)c2nc1N | {
"ESOL (logS)": -4.807759399999999,
"LogP": 2.2668,
"Molecular Weight": 287.36699999999996,
"QED": 0.9063628892525974
} | C15H21N5O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', ['6', '16']], ['[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1', ['9', '15']]] |
Nc1ccc2c(n1)N(Cc1ccccc1F)C(=O)CO2 | {
"ESOL (logS)": -3.7732104000000004,
"LogP": 1.7285000000000001,
"Molecular Weight": 273.26700000000005,
"QED": 0.9043625502020041
} | C14H12FN3O2 | ['[8*]CN1C(=O)COc2ccc(N)nc21', '[16*]c1ccccc1F'] | [['[8*]CN1C(=O)COc2ccc(N)nc21', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1noc(C2COCC3CN(C(=O)c4ccncn4)CC32)n1 | {
"ESOL (logS)": -3.2353031999999997,
"LogP": 0.67022,
"Molecular Weight": 315.333,
"QED": 0.8035470139383277
} | C15H17N5O3 | ['[14*]c1nc(C)no1', '[5*]N1CC2COCC([15*])C2C1', '[1*]C([6*])=O', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N1CC2COCC([15*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccncn1', ['6', '14']], ['[14*]c1nc(C)no1', '[5*]N1CC2COCC([15*])C2C1', ['14', '15']]] |
c1ccc2c(c1)CCCC2CCCN1CCCCC1 | {
"ESOL (logS)": -7.084748200000002,
"LogP": 4.372600000000004,
"Molecular Weight": 257.42099999999994,
"QED": 0.7737919826499643
} | C18H27N | ['[4*]CCCC1CCCc2ccccc21', '[5*]N1CCCCC1'] | [['[4*]CCCC1CCCc2ccccc21', '[5*]N1CCCCC1', ['4', '5']]] |
COc1ccc(/C=C/C(=O)N2CCCC2=O)cc1 | {
"ESOL (logS)": -4.5528856,
"LogP": 1.8574,
"Molecular Weight": 245.27799999999993,
"QED": 0.7634942620959964
} | C14H15NO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C=[7*]', '[10*]N1CCCC1=O', ['1', '10']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12 | {
"ESOL (logS)": -7.841310400000002,
"LogP": 5.3804000000000025,
"Molecular Weight": 428.33200000000005,
"QED": 0.5505412649799835
} | C20H14F6N2O2 | ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]... |
CC(C)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.1785302,
"LogP": 1.7198999999999995,
"Molecular Weight": 293.386,
"QED": 0.8977108247869227
} | C16H24FN3O | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(N)cc2)CC1 | {
"ESOL (logS)": -13.145612600000003,
"LogP": 4.749900000000004,
"Molecular Weight": 533.7380000000002,
"QED": 0.38042898954832194
} | C31H39N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N1CCC([15*])CC1', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16... |
O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1ccsc1 | {
"ESOL (logS)": -7.3872794000000015,
"LogP": 3.5234000000000023,
"Molecular Weight": 326.377,
"QED": 0.7533320880380195
} | C17H14N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(=O)n(C)c1 | {
"ESOL (logS)": -5.3039378,
"LogP": 1.6045999999999996,
"Molecular Weight": 315.32900000000006,
"QED": 0.8966655022413221
} | C16H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
Cc1ccsc1C(=O)Nc1cc(-c2ccn[nH]2)sc1C | {
"ESOL (logS)": -6.108523600000001,
"LogP": 4.068840000000002,
"Molecular Weight": 303.4120000000001,
"QED": 0.7660223971241965
} | C14H13N3OS2 | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])c(C)s1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C)s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[14*]c1cc([16*])c(C)s1', '[14*]c1ccn[nH]1', ['14', '14']]] |
Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -1.5425315999999998,
"LogP": -1.1773000000000005,
"Molecular Weight": 283.26300000000003,
"QED": 0.5103278261558405
} | C11H14FN5O3 | ['[9*]n1cnc2c(N)nc(F)nc21', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']], ['[9*]n1cnc2c(N)nc(F)nc21', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['9', '15']]] |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1 | {
"ESOL (logS)": -14.163818000000003,
"LogP": 4.877200000000004,
"Molecular Weight": 467.6100000000003,
"QED": 0.38742286662931164
} | C27H37N3O4 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]... |
CCOC(=O)c1cnc2c(C#N)cnn2c1-c1ccccc1 | {
"ESOL (logS)": -5.016396,
"LogP": 2.444680000000001,
"Molecular Weight": 292.298,
"QED": 0.6925609617457416
} | C16H12N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1c([16*])cnc2c(C#N)cnn12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnc2c(C#N)cnn12', ['6', '16']], ['[14*]c1c([16*])cnc2c(C#N)cnn12', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1 | {
"ESOL (logS)": -7.405350600000002,
"LogP": 3.4270200000000024,
"Molecular Weight": 458.44000000000005,
"QED": 0.600943996707685
} | C23H21F3N4O3 | ['[9*]n1cnc(C)c1', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', '[15*][C@@H]1CC[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[15*][C@@H]1CC[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cnc(C)c1', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', ['9', '16']], ['[10*]N1CCn2c(ccc([16*])c2=O)C1=O', '[15*][C@@H]1CC[C@H]1[15*]', ['10', '15']]] |
Cc1cn2c(=O)c(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)cnc2s1 | {
"ESOL (logS)": -9.023675800000003,
"LogP": 4.514400000000003,
"Molecular Weight": 521.5490000000003,
"QED": 0.4148317201241309
} | C26H21F2N5O3S | ['[16*]c1cnc2sc(C)cn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2sc(C)cn2c1=O', ['6', '16'... |
CCOC(=O)c1cc2c(C)n(CC)c(C)c2ccc1=O | {
"ESOL (logS)": -5.2640706,
"LogP": 2.814940000000001,
"Molecular Weight": 273.332,
"QED": 0.8078896010785118
} | C16H19NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', ['8', '9']]] |
CSc1ccccc1N(C)C(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.839491400000002,
"LogP": 4.011400000000003,
"Molecular Weight": 328.4370000000001,
"QED": 0.7778134783700045
} | C18H20N2O2S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC1=C(Cc2cccc(O)c2O)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC1 | {
"ESOL (logS)": -5.841921600000003,
"LogP": 4.554000000000005,
"Molecular Weight": 330.46800000000013,
"QED": 0.5503639900652654
} | C21H30O3 | ['[8*]CC1=C(C)CCC2C(C)(C)[C@@H](O)CC[C@]12C', '[16*]c1cccc(O)c1O'] | [['[8*]CC1=C(C)CCC2C(C)(C)[C@@H](O)CC[C@]12C', '[16*]c1cccc(O)c1O', ['8', '16']]] |
COC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O | {
"ESOL (logS)": -6.8816894,
"LogP": 0.8471000000000003,
"Molecular Weight": 397.4220000000001,
"QED": 0.718645839515144
} | C19H25F2N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCCN([10*])C(=O)[C@H]1C', '[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCCN([10*])C(=O)[C@H]1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCN([10*])C(=O)[C@H]1C', ['8', '10']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CCOc1ccc(C(=O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1 | {
"ESOL (logS)": -12.882804600000005,
"LogP": 5.194100000000005,
"Molecular Weight": 435.5680000000002,
"QED": 0.4109907531228457
} | C26H33N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[8*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1c... |
CCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CC(C)(C)OC3 | {
"ESOL (logS)": -6.3010588000000025,
"LogP": 3.7440000000000024,
"Molecular Weight": 367.4740000000002,
"QED": 0.5212698262475293
} | C20H21N3O2S | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nc2nc3c(cc2c1=O)CC(C)(C)OC3', '[16*]c1ccccc1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2nc3c(cc2c1=O)CC(C)(C)OC3', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2nc3c(cc2c1=O)CC(C)(C)OC3', ['11', '14']]] |
COc1cccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)c1 | {
"ESOL (logS)": -7.951832400000002,
"LogP": 3.090600000000002,
"Molecular Weight": 331.41200000000015,
"QED": 0.4941390764977377
} | C19H25NO4 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[7*]=Cc1cccc([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CNC(=O)CSc1nc(C)nc(C)c1C#N | {
"ESOL (logS)": -3.6350885999999996,
"LogP": 0.80322,
"Molecular Weight": 236.29999999999998,
"QED": 0.6201344826908934
} | C10H12N4OS | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)nc(C)c1C#N'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1C#N', ['11', '14']]] |
CCCS(=O)(=O)NCc1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -7.177309999999999,
"LogP": 1.1557999999999995,
"Molecular Weight": 294.38,
"QED": 0.8309376400128721
} | C13H18N4O2S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)NC5CCCC5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -11.010183400000003,
"LogP": 3.725500000000002,
"Molecular Weight": 606.6320000000003,
"QED": 0.37509463301695284
} | C31H34N4O9 | ['[3*]OC', '[14*]c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc([16*])c([16*])c([16*])c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc([16*])c([16*])c([16*])c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1', ['3', '16']], ['[3*]OC', '[14*]c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc([16*])c([16*])c([... |
CC1CCN(C(=O)c2cccnc2N2CCCC2)c2ccccc21 | {
"ESOL (logS)": -5.531382800000001,
"LogP": 3.8358000000000034,
"Molecular Weight": 321.424,
"QED": 0.8431246004445414
} | C20H23N3O | ['[5*]N1CCC(C)c2ccccc21', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)c2ccccc21', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CC(NC(=O)NCCC1=CCCC1)C1CCCO1 | {
"ESOL (logS)": -6.323324599999999,
"LogP": 2.3535000000000004,
"Molecular Weight": 252.35799999999992,
"QED": 0.7379344633241058
} | C14H24N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC1=CCCC1', '[13*]C1CCCO1'] | [['[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*]CCC1=CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4F)CC3)CC2)c2ccc3c(c21)OCO3 | {
"ESOL (logS)": -7.477530200000005,
"LogP": 4.817400000000005,
"Molecular Weight": 437.51100000000037,
"QED": 0.6448060423490812
} | C26H28FNO4 | ['[15*][C@H]1CC[C@]2(CC1)OC(=O)c1c3c(ccc12)OCO3', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[5*]N1CCC([15*])CC1', '[15*][C@H]1CC[C@]2(CC1)OC(=O)c1c3c(ccc12)OCO3', ['5', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C(=O)c4ccccc4)c4ccccc4)C3CC[C@@H]12 | {
"ESOL (logS)": -9.069242800000005,
"LogP": 6.5654000000000075,
"Molecular Weight": 484.6840000000002,
"QED": 0.4946041166278602
} | C32H40N2O2 | ['[15*][C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.028749800000001,
"LogP": 2.25354,
"Molecular Weight": 324.3580000000002,
"QED": 0.9309927212225544
} | C14H16N2O5S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']]] |
CN(Cc1nnc2n1CCC2)C(=O)NC1CCSc2ccccc21 | {
"ESOL (logS)": -5.4331912,
"LogP": 2.602800000000001,
"Molecular Weight": 343.456,
"QED": 0.9303992483374549
} | C17H21N5OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[1*]C([1*])=O', '[5*]NC1CCSc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
Cc1cc(C)n(CC2CCCCN2C(=O)Cn2ccc(=O)[nH]c2=O)n1 | {
"ESOL (logS)": -4.751179800000001,
"LogP": 0.4312400000000001,
"Molecular Weight": 345.403,
"QED": 0.8696190526393106
} | C17H23N5O3 | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
CN(c1cc[n+](Cc2cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)c2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-].[Br-] | {
"ESOL (logS)": -17.2888928,
"LogP": 2.9301000000000013,
"Molecular Weight": 1116.279,
"QED": 0.1761746837806165
} | C45H39Br3Cl6N6 | ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C[n+]1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', '[8*]C[n+]1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', '[16*]c1cc(Cl)cc(Cl)c1', '[Br-]', '[Br-]', '[Br-]'] | [['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cc(Cl)cc... |
CCCC(C)N1CC(C(=O)NCc2nnc3ccccn23)CC1=O | {
"ESOL (logS)": -6.7973428,
"LogP": 1.3825999999999998,
"Molecular Weight": 329.4040000000001,
"QED": 0.8682193448188493
} | C17H23N5O2 | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
O=C(NCc1ccc(F)cc1)C1(NS(=O)(=O)c2cccc3cccnc23)CCCCC1 | {
"ESOL (logS)": -8.934518600000004,
"LogP": 3.6715000000000027,
"Molecular Weight": 441.5280000000003,
"QED": 0.6109733017295288
} | C23H24FN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1 | {
"ESOL (logS)": -6.448635800000002,
"LogP": 1.278200000000001,
"Molecular Weight": 392.47900000000016,
"QED": 0.7533882511370739
} | C23H26N3O3+ | ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c... |
COC(=O)c1ccccc1-c1ccc(F)cc1 | {
"ESOL (logS)": -4.681434600000001,
"LogP": 3.279300000000002,
"Molecular Weight": 230.23799999999997,
"QED": 0.7398924529084792
} | C14H11FO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C1[C@H](Cc2ccccc2)NCCCC[C@@H](c2ccc(Cl)cc2)N1Cc1ccccc1 | {
"ESOL (logS)": -9.677230000000005,
"LogP": 5.794700000000005,
"Molecular Weight": 432.9950000000001,
"QED": 0.5525723167713918
} | C27H29ClN2O | ['[10*]N1C(=O)[C@H]([13*])NCCCC[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)[C@H]([13*])NCCCC[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]([13*])NCCCC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)[C@H]([13*])NCCCC[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccn(-c2ccccc2)n1 | {
"ESOL (logS)": -5.13977,
"LogP": 2.3611000000000004,
"Molecular Weight": 331.335,
"QED": 0.6025811888998953
} | C18H13N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2nc[nH]c(=O)c2c1', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc[nH]c(=O)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)C(CCCCC)O1 | {
"ESOL (logS)": -13.559395600000002,
"LogP": 4.799000000000005,
"Molecular Weight": 335.4880000000002,
"QED": 0.4115887428118936
} | C20H33NO3 | ['[7*]=C(C)CCCCCCC', '[7*]=CC(=O)/C=C1\\NC(=O)C([13*])O1', '[8*]CCCCC'] | [['[7*]=C(C)CCCCCCC', '[7*]=CC(=O)/C=C1\\NC(=O)C([13*])O1', ['7', '7']], ['[8*]CCCCC', '[7*]=CC(=O)/C=C1\\NC(=O)C([13*])O1', ['8', '13']]] |
CN(C)S(=O)(=O)N1CCN(CC2(O)CCCCC2)CC1 | {
"ESOL (logS)": -4.430280800000001,
"LogP": 0.10560000000000125,
"Molecular Weight": 305.4440000000001,
"QED": 0.8003487114054104
} | C13H27N3O3S | ['[5*]N1CCN(S(=O)(=O)N(C)C)CC1', '[4*]C[8*]', '[15*]C1(O)CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCN(S(=O)(=O)N(C)C)CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCCCC1', ['8', '15']]] |
Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1 | {
"ESOL (logS)": -10.058975000000002,
"LogP": 7.281000000000002,
"Molecular Weight": 505.4750000000002,
"QED": 0.15266262083816004
} | C27H19F4N5O | ['[16*]c1cccc(N)c1', '[16*]c1cnc2[nH]cc([16*])c2c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1cccc(N)c1', '[16*]c1cnc2[nH]cc([16*])c2c1', ['16', '16']]... |
Cc1ccc(C)c(Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1 | {
"ESOL (logS)": -6.109780200000001,
"LogP": 2.4629400000000006,
"Molecular Weight": 347.44000000000017,
"QED": 0.9198049698784551
} | C17H21N3O3S | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
O=C(NCc1ccoc1)c1ccc(S(=O)(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.9099829999999995,
"LogP": 1.6502999999999999,
"Molecular Weight": 320.37000000000006,
"QED": 0.8468556019665748
} | C15H16N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCOCCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21 | {
"ESOL (logS)": -7.9850618,
"LogP": 1.9360999999999997,
"Molecular Weight": 345.3740000000001,
"QED": 0.6657276636368368
} | C18H20FN3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccn2c2ccc(F)cc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccn2c2ccc(F)cc21', ['8', '9']]] |
CC(=O)c1cc(C(=O)NC(C)c2ccc(C)s2)n(C)c1 | {
"ESOL (logS)": -6.216236200000001,
"LogP": 3.0886200000000015,
"Molecular Weight": 290.38800000000003,
"QED": 0.8797196695450785
} | C15H18N2O2S | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccc(C)s1', ['8', '14']]] |
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