smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCc2[nH]ncc2C1 | {
"ESOL (logS)": -5.723398,
"LogP": 3.067420000000001,
"Molecular Weight": 332.40700000000004,
"QED": 0.7742069580398677
} | C20H20N4O | ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCc2[nH]ncc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2[nH]ncc2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C1CCCCN1c1ccc(S(=O)(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -6.6601388,
"LogP": 2.077,
"Molecular Weight": 345.42400000000004,
"QED": 0.8996644142514125
} | C17H19N3O3S | ['[10*]N1CCCCC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[10*]N1CCCCC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
Cc1n[nH]c(NCc2ccc(Cl)cc2)nc1=O | {
"ESOL (logS)": -4.3137284,
"LogP": 1.7388199999999996,
"Molecular Weight": 250.689,
"QED": 0.8705632805596142
} | C11H11ClN4O | ['[14*]c1nc(=O)c(C)n[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(=O)c(C)n[nH]1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=c1ccc2cc(-c3ccc(Cl)cc3)ccc2o1 | {
"ESOL (logS)": -4.630907600000001,
"LogP": 4.113400000000002,
"Molecular Weight": 256.68800000000005,
"QED": 0.6134300091312781
} | C15H9ClO2 | ['[16*]c1ccc2oc(=O)ccc2c1', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1ccc2oc(=O)ccc2c1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
COCCCNC(=O)C(C)Oc1cc(C)ccc1C | {
"ESOL (logS)": -7.8019558,
"LogP": 2.223439999999999,
"Molecular Weight": 265.353,
"QED": 0.7690077694779766
} | C15H23NO3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
Nc1cccc(O)c1 | {
"ESOL (logS)": -0.8664656,
"LogP": 0.9743999999999999,
"Molecular Weight": 109.12799999999999,
"QED": 0.4875296866315732
} | C6H7NO | ['Nc1cccc(O)c1'] | [] |
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1 | {
"ESOL (logS)": -4.708999200000001,
"LogP": 4.003600000000002,
"Molecular Weight": 312.37600000000003,
"QED": 0.8617332416389771
} | C20H16N4 | ['[7*]=C1C(C)=C(C#N)c2nc(N)c(C#N)c(C)c21', '[7*]=Cc1ccc(C)cc1'] | [['[7*]=C1C(C)=C(C#N)c2nc(N)c(C#N)c(C)c21', '[7*]=Cc1ccc(C)cc1', ['7', '7']]] |
CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -7.212124000000001,
"LogP": 3.164300000000001,
"Molecular Weight": 313.325,
"QED": 0.9222427671061113
} | C14H13F2NO3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(S(N)(=O)=O)o1 | {
"ESOL (logS)": -7.0504164,
"LogP": 1.62708,
"Molecular Weight": 345.38000000000005,
"QED": 0.7983996182777542
} | C16H15N3O4S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[14*]c1ccc(S(N)(=O)=O)o1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(S(N)(=O)=O)o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
NC1=NC(=O)C(Cc2cccc(Cl)c2)(c2cccc(Cl)c2)N1 | {
"ESOL (logS)": -5.6138942,
"LogP": 2.8759000000000006,
"Molecular Weight": 334.206,
"QED": 0.9069590099469335
} | C16H13Cl2N3O | ['[13*]C1([13*])NC(N)=NC1=O', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[13*]C1([13*])NC(N)=NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[13*]C1([13*])NC(N)=NC1=O', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
Cn1cc(CC(=O)Cc2ccc(Cl)c(Cl)c2)cn1 | {
"ESOL (logS)": -6.2987356000000005,
"LogP": 3.0812000000000017,
"Molecular Weight": 283.158,
"QED": 0.8638879742117005
} | C13H12Cl2N2O | ['[16*]c1cnn(C)c1', '[8*]CC(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]CC(=O)C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]CC(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCC(CC)NC(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -7.692348600000001,
"LogP": 2.7704400000000016,
"Molecular Weight": 311.44700000000006,
"QED": 0.8783863256824068
} | C16H25NO3S | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']]] |
CC[C@H](CCO)CNc1c(N)c[nH+]c2ccc(Br)cc12 | {
"ESOL (logS)": -7.7634264,
"LogP": 2.8191000000000006,
"Molecular Weight": 339.257,
"QED": 0.7577589371620348
} | C15H21BrN3O+ | ['[4*]C[C@H](CC)CCO', '[5*]N[5*]', '[16*]c1c(N)c[nH+]c2ccc(Br)cc12'] | [['[4*]C[C@H](CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(N)c[nH+]c2ccc(Br)cc12', ['5', '16']]] |
CN(C)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.4881128,
"LogP": 2.3649000000000004,
"Molecular Weight": 330.359,
"QED": 0.8263021398091631
} | C18H19FN2O3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8... |
O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1F | {
"ESOL (logS)": -5.5669192,
"LogP": 1.8520000000000003,
"Molecular Weight": 311.316,
"QED": 0.7996003210820937
} | C17H14FN3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(=O)N1c2ccccc2[C@@H]2[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]2O)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.322069200000003,
"LogP": 4.5911000000000035,
"Molecular Weight": 382.8510000000001,
"QED": 0.46720046208987803
} | C20H19ClN4O2 | ['[1*]C(C)=O', '[5*]N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1[13*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1[13*]', ['1', '5']], ['[5*]N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CNS(=O)(=O)c1ccc(C(=O)N(C)CCC(C)C)o1 | {
"ESOL (logS)": -6.560541799999999,
"LogP": 1.3057999999999996,
"Molecular Weight": 288.36899999999997,
"QED": 0.8555059073221788
} | C12H20N2O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', '[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*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
O=C(C1CCC(=O)N1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.9402664000000005,
"LogP": 2.798000000000001,
"Molecular Weight": 373.47200000000004,
"QED": 0.8183868272646203
} | C21H28FN3O2 | ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1[13*]', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1[13*]', ['6', '13']], ['[10*]N1C(=O)CCC1[13*]', '[15*]C1CCCCC1', ['10', '15']]] |
COc1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -7.6985476,
"LogP": 1.9852999999999996,
"Molecular Weight": 445.45300000000026,
"QED": 0.4140456087078145
} | C20H19N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']], ['[14*]c1nnco1', '[16... |
COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCC(=O)N1CC2 | {
"ESOL (logS)": -10.0991182,
"LogP": 3.8369000000000026,
"Molecular Weight": 557.076,
"QED": 0.3977291143597137
} | C26H29ClN6O4S | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C1CNCC(=O)N1CC2', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C1CNCC(=O)N1CC2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])C1CNCC(=O)N1CC2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ['5', '16']]] |
COC(=O)C1=C(NCc2ccccc2)C(=O)N(c2ccccc2)C1 | {
"ESOL (logS)": -6.6262198,
"LogP": 2.2500999999999998,
"Molecular Weight": 322.3640000000001,
"QED": 0.8579529500547529
} | C19H18N2O3 | ['[3*]OC', '[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[16*]c1ccccc1', ['10', '16']]] |
C[C@@H]1CC(C(=O)N2CCS[C@H]3CCCC[C@@H]32)C[C@@H](C)O1 | {
"ESOL (logS)": -4.164534800000001,
"LogP": 3.0766000000000018,
"Molecular Weight": 297.464,
"QED": 0.7447374343537989
} | C16H27NO2S | ['[15*]C1C[C@@H](C)O[C@H](C)C1', '[1*]C([6*])=O', '[5*]N1CCS[C@H]2CCCC[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N1CCS[C@H]2CCCC[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1C[C@@H](C)O[C@H](C)C1', ['6', '15']]] |
CCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C)C(=O)OC | {
"ESOL (logS)": -7.021033600000002,
"LogP": 3.007100000000001,
"Molecular Weight": 330.4130000000001,
"QED": 0.5749276372547459
} | C16H18N4O2S | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1c[nH]c2ccccc12', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CN(CC(F)(F)F)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 | {
"ESOL (logS)": -3.0034007999999996,
"LogP": -0.8876000000000004,
"Molecular Weight": 306.22400000000005,
"QED": 0.7220228803988403
} | C10H11F3N5O3- | ['[5*]N([5*])C', '[4*]CC(F)(F)F', '[1*]C([1*])=O', '[5*]N1CC([15*])C1', '[9*]n1cc([14*])nn1', '[6*]C(=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[6*]C(=O)[O-]', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
COc1cccc(CN(C)C(=O)c2ccccc2-n2ccnn2)c1 | {
"ESOL (logS)": -6.8139846,
"LogP": 2.5481000000000007,
"Molecular Weight": 322.368,
"QED": 0.7241404945910201
} | C18H18N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -7.329798400000004,
"LogP": 4.8182000000000045,
"Molecular Weight": 413.6020000000003,
"QED": 0.5323960767091194
} | C26H39NO3 | ['[6*]C(C)=O', '[15*][C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCN1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', ['3', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCN1', ['6', '13']], ['[6*]C(C)=O', '[15*][C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', ['6', '15']]] |
Cc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -8.983903800000004,
"LogP": 5.584000000000003,
"Molecular Weight": 406.44900000000007,
"QED": 0.44464292260658383
} | C24H18N6O | ['[16*]c1cc(C)c([16*])c(C)c1', '[14*]c1ccc(C#N)o1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[14*]c1ccc(C#N)o1', '[16*]c1cc(C)c([16*])c(C)c1', ['14', '16']]] |
O=C([O-])CC(O)C(=O)[O-].[Na+].[Na+] | {
"ESOL (logS)": 3.3776078000000025,
"LogP": -9.754800000000003,
"Molecular Weight": 178.051,
"QED": 0.4322269824589592
} | C4H4Na2O5 | ['O=C([O-])CC(O)C(=O)[O-]', '[Na+]', '[Na+]'] | [] |
Cc1cn2cc(C(=O)N(C)Cc3nc4ccc(F)cc4[nH]3)ccc2n1 | {
"ESOL (logS)": -5.667721200000001,
"LogP": 2.930320000000001,
"Molecular Weight": 337.358,
"QED": 0.6249655639041694
} | C18H16FN5O | ['[16*]c1ccc2nc(C)cn2c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)cn2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc(F)cc2[nH]1', ['8', '14']]] |
O=C(CC1CC1)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | {
"ESOL (logS)": -5.775699400000002,
"LogP": 3.0100000000000016,
"Molecular Weight": 325.38700000000017,
"QED": 0.8713262133095983
} | C19H20FN3O | ['[1*]C(=O)C[8*]', '[15*]C1CC1', '[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCC)C2=O | {
"ESOL (logS)": -8.253292400000003,
"LogP": 3.5759000000000016,
"Molecular Weight": 341.3670000000002,
"QED": 0.49238033446492857
} | C18H19N3O4 | ['[4*]CCC', '[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', '[8*]CCC'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', ['5', '16']], ['[8*]CCC', '[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', ['8', '10']]] |
COCCC(=O)N1CCC(NC(=O)C2CC3CCC2C3)CC1 | {
"ESOL (logS)": -6.174985400000001,
"LogP": 1.5662999999999998,
"Molecular Weight": 308.4220000000001,
"QED": 0.8384551139477026
} | C17H28N2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1C2', ['6', '15']]] |
COC(CNC(=O)c1n[nH]c(=O)[nH]1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.4650338000000005,
"LogP": 0.8689,
"Molecular Weight": 296.71400000000006,
"QED": 0.7619300801865175
} | C12H13ClN4O3 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '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](SCc1ccccc1Cl)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)": -34.168974000000006,
"LogP": 1.8145000000000098,
"Molecular Weight": 1223.845,
"QED": 0.036623428190895965
} | C58H79ClN10O15S | ['[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*]c1ccccc1Cl', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[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'... |
CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN | {
"ESOL (logS)": -16.5192718,
"LogP": 5.040500000000004,
"Molecular Weight": 602.8639999999998,
"QED": 0.22678572867940663
} | C37H54N4O3 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', '[5*]N[5*]', '[4*]CCCCCCN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', ['4', '5']], ['[4*]CCCCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', ['6', '15']], ['[4... |
Cc1ccc2[nH]nc(C(=O)NCc3coc(-c4cccs4)n3)c2c1 | {
"ESOL (logS)": -6.652257000000001,
"LogP": 3.5178200000000013,
"Molecular Weight": 338.39200000000005,
"QED": 0.596193672085375
} | C17H14N4O2S | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=c1c2ccncc2ncn1CC(O)Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.0904914,
"LogP": 2.413900000000001,
"Molecular Weight": 349.312,
"QED": 0.7854647374629687
} | C17H14F3N3O2 | ['[9*]n1cnc2cnccc2c1=O', '[8*]CC(O)C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]CC(O)C[8*]', '[9*]n1cnc2cnccc2c1=O', ['8', '9']], ['[8*]CC(O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(F)ccc1CNc1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -5.8753316,
"LogP": 2.72192,
"Molecular Weight": 283.31,
"QED": 0.7995839867647287
} | C15H14FN5 | ['[16*]c1ccc(F)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COCc1ccccc1C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -7.039384400000001,
"LogP": 2.797220000000001,
"Molecular Weight": 333.40900000000005,
"QED": 0.9130466748429485
} | C17H19NO4S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cn1cc(CCCNc2ccc(C#N)c(Cl)c2)cn1 | {
"ESOL (logS)": -6.7971054,
"LogP": 2.9898800000000003,
"Molecular Weight": 274.755,
"QED": 0.8530096523083666
} | C14H15ClN4 | ['[16*]c1cnn(C)c1', '[4*]CCC[8*]', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=S(=O)(Cc1noc(-c2ccno2)n1)Cc1ccco1 | {
"ESOL (logS)": -5.7452492,
"LogP": 1.4326,
"Molecular Weight": 295.276,
"QED": 0.6943609203305893
} | C11H9N3O5S | ['[8*]CS(=O)(=O)C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccno1', '[14*]c1ccco1'] | [['[8*]CS(=O)(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CS(=O)(=O)C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccno1', ['14', '14']]] |
COc1ccc(NC(=O)c2ccc(O)c(Cl)c2)c(OC)c1 | {
"ESOL (logS)": -6.400457600000001,
"LogP": 3.315100000000002,
"Molecular Weight": 307.73300000000006,
"QED": 0.9090157916161231
} | C15H14ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(C)(=O)=O | {
"ESOL (logS)": -12.820479800000005,
"LogP": 4.956700000000006,
"Molecular Weight": 481.5740000000001,
"QED": 0.4121833314990956
} | C25H27N3O5S | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(/N=N/c2ccccc2)cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(/N=N/c2ccccc2)cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[... |
Cc1ccc(S(=O)(=O)NCCc2ccoc2)cc1Cl | {
"ESOL (logS)": -6.874954400000002,
"LogP": 2.7624200000000014,
"Molecular Weight": 299.779,
"QED": 0.9232984204850185
} | C13H14ClNO3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccoc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CC[NH2+][C@H](C)c1ccc(OCc2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.851996800000001,
"LogP": 3.218320000000002,
"Molecular Weight": 270.39599999999996,
"QED": 0.8566233659400351
} | C18H24NO+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)C1=O | {
"ESOL (logS)": -4.327611000000003,
"LogP": -0.10509999999999864,
"Molecular Weight": 493.52000000000044,
"QED": 0.5054813883477314
} | C25H27N5O6 | ['[14*]c1nc2n(c1[14*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1nc2n(c1[14*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc2n(c1[14*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', ['6', '14']]] |
Nc1cccc2c(Br)cnc(NCc3ccncc3)c12 | {
"ESOL (logS)": -5.964604200000001,
"LogP": 3.5866000000000016,
"Molecular Weight": 329.201,
"QED": 0.7210253131600202
} | C15H13BrN4 | ['[14*]c1ncc(Br)c2cccc(N)c12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)c2cccc(N)c12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C | {
"ESOL (logS)": -7.872202400000003,
"LogP": 4.1617200000000025,
"Molecular Weight": 350.37400000000014,
"QED": 0.6717635965214851
} | C20H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1[16*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CCS(=O)(=O)N1CCCc2cc(C(=O)N3CCOCC3)ccc21 | {
"ESOL (logS)": -4.6888788,
"LogP": 1.2613,
"Molecular Weight": 338.4290000000001,
"QED": 0.8321334598121464
} | C16H22N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCCc2cc([16*])ccc21', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['6', '16']]] |
CCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c1C.Cl | {
"ESOL (logS)": -11.722983000000005,
"LogP": 5.027640000000006,
"Molecular Weight": 493.4790000000002,
"QED": 0.5252962164061422
} | C25H34Cl2N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[4*]CCCN1C(=O)C(=[7*])c2cc(Cl)ccc21', '[5*]N(C)C', 'Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCN1C(=O)C(=[7*])c2cc(Cl)ccc21', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', ['6', '16']], ['[7*]=Cc1[nH]c(C)c([16*])c1C', '[4*]CCCN1C(=O)C(=[7*]... |
CN(C)C(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 | {
"ESOL (logS)": -7.409975000000004,
"LogP": 4.182100000000005,
"Molecular Weight": 382.4600000000002,
"QED": 0.831325716274984
} | C22H26N2O4 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]... |
C[C@@H]1CC[C@H]2C(C)(COC(=O)c3ccc(-c4ccccc4)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -8.758646600000006,
"LogP": 5.514900000000005,
"Molecular Weight": 464.5580000000003,
"QED": 0.43890149407187073
} | C28H32O6 | ['[13*]C1(C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1(C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', ['8', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCC(=O)O | {
"ESOL (logS)": -18.804426600000003,
"LogP": 5.780900000000004,
"Molecular Weight": 365.55800000000005,
"QED": 0.23886019574105344
} | C22H39NO3 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCCCC=[7*]', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CCCCCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCCCC=[7*]', ['7', '7']]] |
COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12 | {
"ESOL (logS)": -6.780956800000001,
"LogP": 4.771900000000002,
"Molecular Weight": 340.42900000000003,
"QED": 0.5842004407431125
} | C17H12N2O2S2 | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']]] |
CC(C)Oc1ccc(Cl)cc1C(=O)N1CC(C)OCC1C | {
"ESOL (logS)": -5.9224738000000015,
"LogP": 3.3766000000000016,
"Molecular Weight": 311.8090000000001,
"QED": 0.858755184845186
} | C16H22ClNO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CC(C)OCC1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
COc1ccc(-c2csc(C(C)(NC(C)=O)c3ccccc3)n2)cc1 | {
"ESOL (logS)": -8.052774800000002,
"LogP": 4.218300000000003,
"Molecular Weight": 352.459,
"QED": 0.7479232077983774
} | C20H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[4*]C([8*])([8*])C', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 | {
"ESOL (logS)": -7.460749200000003,
"LogP": 4.0324000000000035,
"Molecular Weight": 416.5060000000001,
"QED": 0.544864352073508
} | C23H20N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(C2=NCCN2Cc2ccc(-c3ccccc3)cc2)cc1 | {
"ESOL (logS)": -7.5130592000000025,
"LogP": 4.616000000000003,
"Molecular Weight": 312.41600000000005,
"QED": 0.6863440702134441
} | C22H20N2 | ['[5*]N1CCN=C1c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN=C1c1ccccc1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCCCCCCCc1ccc2c(c1)CCCN2CC(N)(CO)CO | {
"ESOL (logS)": -11.584201200000003,
"LogP": 3.0243000000000015,
"Molecular Weight": 348.5310000000002,
"QED": 0.5377300079833912
} | C21H36N2O2 | ['[8*]CCCCCCCC', '[5*]N1CCCc2cc([16*])ccc21', '[4*]CC(N)(CO)CO'] | [['[4*]CC(N)(CO)CO', '[5*]N1CCCc2cc([16*])ccc21', ['4', '5']], ['[8*]CCCCCCCC', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
CS(=O)(=O)Nc1ccccc1NC(=O)c1cc2c(F)cccc2[nH]1 | {
"ESOL (logS)": -6.404104200000001,
"LogP": 2.9308000000000005,
"Molecular Weight": 347.37100000000004,
"QED": 0.6775577863396776
} | C16H14FN3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1', ['6', '14']]] |
N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2s1 | {
"ESOL (logS)": -6.404268000000001,
"LogP": 3.2198800000000016,
"Molecular Weight": 307.37800000000004,
"QED": 0.8045274327804957
} | C17H13N3OS | ['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCOC1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O | {
"ESOL (logS)": -8.970095000000002,
"LogP": 4.462700000000003,
"Molecular Weight": 366.8700000000002,
"QED": 0.7060959384909395
} | C17H19ClN2O3S | ['[4*]CCCCC', '[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O', ['3', '4']]] |
O=S(=O)(NCCc1ccoc1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.031906800000002,
"LogP": 2.819400000000001,
"Molecular Weight": 319.30400000000003,
"QED": 0.9217215236190482
} | C13H12F3NO3S | ['[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccoc1', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccoc1', ['8', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
Oc1nc2cc(Cl)ccc2c2ccc(Cl)cc12 | {
"ESOL (logS)": -4.051740200000002,
"LogP": 4.400400000000002,
"Molecular Weight": 264.111,
"QED": 0.6102229942673975
} | C13H7Cl2NO | ['Oc1nc2cc(Cl)ccc2c2ccc(Cl)cc12'] | [] |
O=C(NCc1ccc(Oc2ccccc2)nc1)c1cc[nH]n1 | {
"ESOL (logS)": -6.5607568,
"LogP": 2.527,
"Molecular Weight": 294.314,
"QED": 0.7574810100086687
} | C16H14N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3nccs3)cccc12 | {
"ESOL (logS)": -11.235736800000002,
"LogP": 4.352900000000003,
"Molecular Weight": 536.6790000000002,
"QED": 0.3094965152515181
} | C27H28N4O4S2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccs1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12'... |
O=C(O)c1cccc(Cc2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1 | {
"ESOL (logS)": -9.285981800000002,
"LogP": 4.676800000000003,
"Molecular Weight": 385.4190000000001,
"QED": 0.5051703347611531
} | C24H19NO4 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccc2ccc([16*])cc21', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]... |
COC(=O)c1ccoc1COc1c(C)nn(C)c1C | {
"ESOL (logS)": -5.2997324,
"LogP": 1.9955399999999999,
"Molecular Weight": 264.28099999999995,
"QED": 0.7899931062008515
} | C13H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)nn(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']]] |
Nc1nc2c(cc1C(=O)n1cnc3ccccc31)CCCCC2 | {
"ESOL (logS)": -3.9551548000000016,
"LogP": 2.970900000000001,
"Molecular Weight": 306.36900000000014,
"QED": 0.7014205408909039
} | C18H18N4O | ['[16*]c1cc2c(nc1N)CCCCC2', '[6*]C(=O)n1cnc2ccccc21'] | [['[6*]C(=O)n1cnc2ccccc21', '[16*]c1cc2c(nc1N)CCCCC2', ['6', '16']]] |
O=C(NCC(O)c1ccco1)Nc1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -6.544752200000001,
"LogP": 2.2615000000000007,
"Molecular Weight": 329.3560000000001,
"QED": 0.7839880336066161
} | C17H19N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)N(C)Cc1cccc(NC(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -6.049419800000001,
"LogP": 2.729000000000001,
"Molecular Weight": 289.3790000000001,
"QED": 0.8949795321690477
} | C16H23N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16'... |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -11.390881400000003,
"LogP": 2.803200000000003,
"Molecular Weight": 599.8170000000002,
"QED": 0.3461473849785829
} | C33H53N5O5 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])N(C... |
COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 | {
"ESOL (logS)": -9.607101400000005,
"LogP": 4.308200000000004,
"Molecular Weight": 474.6670000000004,
"QED": 0.42395947394773853
} | C26H38N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', '[8*]CCC1=CCCCC1', '[1*]C(=O)C[8*]', '[5*]N1CCSCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCSCC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', ['6', '15']], ['[8*]CCC1=CCCCC1', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC... |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O | {
"ESOL (logS)": -6.638007200000004,
"LogP": -2.0706999999999947,
"Molecular Weight": 360.41100000000006,
"QED": 0.2740154392947396
} | C15H28N4O6 | ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N'] | [['[1*]C(=O)[C@@H]([4*])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@H](C)N', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ... |
C=CCS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 | {
"ESOL (logS)": -8.081913,
"LogP": 2.1906,
"Molecular Weight": 356.42500000000007,
"QED": 0.7027227547595373
} | C14H16N2O5S2 | ['[14*]c1nnc(S(=O)(=O)CC=C)s1', '[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']], ['[14*]c1nnc(S(=O)(=O)CC=C)s1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']]] |
Cl.O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.741416600000003,
"LogP": 5.3693000000000035,
"Molecular Weight": 413.34800000000007,
"QED": 0.6063454813309788
} | C23H22Cl2N2O | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCNCC2', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCNCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
COc1cc(Nc2nc3c(c(Cc4ccccc4)n2)CN(CCO)CC3)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -10.325973000000003,
"LogP": 3.6641200000000023,
"Molecular Weight": 470.57700000000034,
"QED": 0.40626294949252995
} | C27H30N6O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2C1', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]CCO', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['8', '14']], ['[8*]C[8*]', '... |
CCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 | {
"ESOL (logS)": -16.617398200000007,
"LogP": 7.522600000000009,
"Molecular Weight": 400.6710000000002,
"QED": 0.18996667239944254
} | C27H46NO+ | ['[6*]C(=O)CCCCCCCCC', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*][N+]([5*])(C)C', '[4*]CCC'] | [['[4*]CCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*][N+]([5*])(C)C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[6*]C(=O)CCCCCCCCC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCc1nc2ccccc2c(C(=O)OCC(=O)NC(C)C)c1C | {
"ESOL (logS)": -6.915009600000001,
"LogP": 2.787020000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.8617292245379148
} | C18H22N2O3 | ['[8*]CC', '[14*]c1nc2ccccc2c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[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']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1C', ['6', '16']], ['[8*]CC', '[14*]c1nc2ccccc2c([16*])c1C', ['8', '14']]] |
O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.322210400000001,
"LogP": 0.4545000000000002,
"Molecular Weight": 368.3670000000002,
"QED": 0.3335486707943185
} | C15H16N2O7S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', '[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1'] | [['[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']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']]] |
CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1csc(C)n1)CC2 | {
"ESOL (logS)": -7.117127000000002,
"LogP": 2.466520000000001,
"Molecular Weight": 411.48700000000025,
"QED": 0.599313499441143
} | C20H21N5O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[8*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '9... |
CCOc1ccccc1OCCCC(=O)N1CCCC(O)C1 | {
"ESOL (logS)": -7.999205999999999,
"LogP": 2.2276,
"Molecular Weight": 307.39,
"QED": 0.784847894345613
} | C17H25NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCCC(O)C1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCCC(O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']]] |
CSc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O | {
"ESOL (logS)": -4.2341954,
"LogP": 1.2155000000000002,
"Molecular Weight": 280.392,
"QED": 0.7786213914327772
} | C9H12O4S3 | ['[11*]SC', '[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O'] | [['[11*]SC', '[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O', ['11', '16']]] |
CC(=O)Nc1nc2c(C)cc(NC(=O)C3CCCCC3)cc2s1 | {
"ESOL (logS)": -6.290543800000002,
"LogP": 4.081920000000003,
"Molecular Weight": 331.4410000000001,
"QED": 0.8899103564151795
} | C17H21N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2c(C)cc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CCCS(=O)(=O)c1ccc(CC(=O)OC(C)C)cc1 | {
"ESOL (logS)": -7.2687094,
"LogP": 2.3644000000000007,
"Molecular Weight": 284.37699999999995,
"QED": 0.7524006097689685
} | C14H20O4S | ['[16*]c1ccc(S(=O)(=O)CCC)cc1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(=O)(=O)CCC)cc1', ['8', '16']]] |
COC(=O)c1ccc(CSc2ccc(F)cc2)o1 | {
"ESOL (logS)": -6.390504600000001,
"LogP": 3.497600000000002,
"Molecular Weight": 266.293,
"QED": 0.6269339858961823
} | C13H11FO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
O=S1(=O)CCCN1CC(O)Cn1c2ccccc2c2ccccc21 | {
"ESOL (logS)": -5.985770200000001,
"LogP": 2.1909,
"Molecular Weight": 344.4360000000001,
"QED": 0.7890849344560938
} | C18H20N2O3S | ['[5*]N1CCCS1(=O)=O', '[4*]CC(O)C[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[4*]CC(O)C[8*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[4*]CC(O)C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']]] |
COc1cc(C#N)ccc1OC(C)C(=O)N(C(C)C)C(C)C | {
"ESOL (logS)": -7.7803534,
"LogP": 2.9795800000000012,
"Molecular Weight": 304.39000000000004,
"QED": 0.810270270711568
} | C17H24N2O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']]] |
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1Cc1ccccc1 | {
"ESOL (logS)": -9.964082400000004,
"LogP": 6.079800000000005,
"Molecular Weight": 471.58200000000016,
"QED": 0.2611919773322762
} | C26H18FN3OS2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(F)cc(C(=O)NC2CCN(c3ccccc3C(N)=O)C2)c1 | {
"ESOL (logS)": -5.998876800000001,
"LogP": 2.24172,
"Molecular Weight": 341.38600000000014,
"QED": 0.8954609385969419
} | C19H20FN3O2 | ['[16*]c1cc(C)cc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(F)c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 | {
"ESOL (logS)": -8.477779600000002,
"LogP": 3.211400000000002,
"Molecular Weight": 446.54800000000023,
"QED": 0.6079612054036917
} | C22H27FN4O3S | ['[4*]CC', '[5*]N[5*]', '[4*][C@H]([8*])C', '[5*]N1CC[C@@H]([15*])C1', '[9*]n1c2s[nH]c(=O)c2c(=O)c2cc(F)c([16*])c([16*])c21', '[15*]C1CC1', '[3*]OC'] | [['[3*]OC', '[9*]n1c2s[nH]c(=O)c2c(=O)c2cc(F)c([16*])c([16*])c21', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[9*]n1c2s[nH]c(=O)c2c(=O)c2cc(F)c([16*])c([16*])c21', ['5', '16']], ['[4*][C@H]([8*])C', '[5*]N1CC[C@@H]([15*])C1', ['8', '15'... |
CNC(=O)N1CCc2nc(C(=O)N3CCCCC3)sc2CC1 | {
"ESOL (logS)": -3.1998868,
"LogP": 1.5091999999999997,
"Molecular Weight": 322.434,
"QED": 0.8521610586512391
} | C15H22N4O2S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N1CCc2nc([14*])sc2CC1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])sc2CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2CC1', ['6', '14']]] |
CCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1 | {
"ESOL (logS)": -21.37781720000001,
"LogP": 7.70880000000001,
"Molecular Weight": 422.7860000000004,
"QED": 0.14761946484791286
} | C28H58N2+2 | ['[4*]CCCC', '[5*][N+]1([5*])CCCC1', '[4*]CCCCCCCCCCCC[4*]', '[5*][N+]1([5*])CCCC1', '[4*]CCCC'] | [['[4*]CCCC', '[5*][N+]1([5*])CCCC1', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]1([5*])CCCC1', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]1([5*])CCCC1', ['4', '5']], ['[4*]CCCC', '[5*][N+]1([5*])CCCC1', ['4', '5']]] |
CC(C(N)=O)N1C(=O)C(C)(C)Cc2ccc(N)cc21 | {
"ESOL (logS)": -3.2766919999999993,
"LogP": 1.0578999999999994,
"Molecular Weight": 261.325,
"QED": 0.7798932249554913
} | C14H19N3O2 | ['CC(C(N)=O)N1C(=O)C(C)(C)Cc2ccc(N)cc21'] | [] |
Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -7.508135400000003,
"LogP": 2.8283200000000015,
"Molecular Weight": 416.4990000000003,
"QED": 0.8102292432485101
} | C21H24N2O5S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(CNc2nc(N(C)C)nc(-c3ccco3)c2NC=O)cc1 | {
"ESOL (logS)": -9.328643800000002,
"LogP": 2.991600000000001,
"Molecular Weight": 367.40900000000005,
"QED": 0.5913143714929001
} | C19H21N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[5*]N(C)C', '[14*]c1ccco1', '[5*]NC=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14']], ['[5*]NC=O', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c... |
O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1 | {
"ESOL (logS)": -4.1982246,
"LogP": 1.9730999999999996,
"Molecular Weight": 306.318,
"QED": 0.9222396969309566
} | C14H11FN2O3S | ['[5*]N1CC(=O)Nc2ccccc21', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N1CC(=O)Nc2ccccc21', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
Cc1cc(C(=O)NCC(C)N2CCc3ccccc32)on1 | {
"ESOL (logS)": -5.602484,
"LogP": 2.16402,
"Molecular Weight": 285.347,
"QED": 0.9349822490525043
} | C16H19N3O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCc2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
CC(=O)N(CCc1cn(C)c2ccccc12)Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -9.944538400000003,
"LogP": 5.436500000000005,
"Molecular Weight": 382.50700000000006,
"QED": 0.4360373470940871
} | C26H26N2O | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cn(C)c2ccccc12', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COCc1nc(-c2ccc(OC)c(N)c2)cc(=O)[nH]1 | {
"ESOL (logS)": -4.697625199999999,
"LogP": 1.1741000000000001,
"Molecular Weight": 261.28099999999995,
"QED": 0.806275750199192
} | C13H15N3O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccc([16*])c(N)c1', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
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