smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
c1cncc(CC2C(N3CCOCC3)CCN2Cc2ccco2)c1 | {
"ESOL (logS)": -6.621265599999999,
"LogP": 2.1923999999999992,
"Molecular Weight": 327.42799999999994,
"QED": 0.8419994503348918
} | C19H25N3O2 | ['[16*]c1cccnc1', '[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])C1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccc(NC(=O)c2cnc(C3CCCO3)s2)nc1 | {
"ESOL (logS)": -5.316733600000001,
"LogP": 2.9503200000000014,
"Molecular Weight": 289.35999999999996,
"QED": 0.9431990821663704
} | C14H15N3O2S | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cc1ccc2[nH]cc(CCN3C(=O)OC(C)(C)C3(C)O)c2c1 | {
"ESOL (logS)": -5.468334400000001,
"LogP": 2.958120000000001,
"Molecular Weight": 302.374,
"QED": 0.9158256404852674
} | C17H22N2O3 | ['[16*]c1c[nH]c2ccc(C)cc12', '[8*]CC[8*]', '[10*]N1C(=O)OC(C)(C)C1(C)O'] | [['[8*]CC[8*]', '[10*]N1C(=O)OC(C)(C)C1(C)O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1c[nH]c2ccc(C)cc12', ['8', '16']]] |
COc1ccc2c3c([nH]c2c1)C1=NCC[C@]12c1ccccc1N=CN2CC3 | {
"ESOL (logS)": -4.851528800000002,
"LogP": 3.796300000000003,
"Molecular Weight": 356.4290000000001,
"QED": 0.7210478799789868
} | C22H20N4O | ['[3*]OC', '[16*]c1ccc2c3c([nH]c2c1)C1=NCC[C@]12c1ccccc1N=CN2CC3'] | [['[3*]OC', '[16*]c1ccc2c3c([nH]c2c1)C1=NCC[C@]12c1ccccc1N=CN2CC3', ['3', '16']]] |
CCS(=O)(=O)NCC1(c2cccs2)CCOCC1 | {
"ESOL (logS)": -6.0978444000000005,
"LogP": 1.7355999999999996,
"Molecular Weight": 289.4220000000001,
"QED": 0.8980033286772271
} | C12H19NO3S2 | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1cccs1', '[15*]C1([15*])CCOCC1', ['14', '15']]] |
CCCn1ncnc1C(C)NC(=O)C1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -6.9050602,
"LogP": 1.5138999999999996,
"Molecular Weight": 333.43600000000015,
"QED": 0.8556591630743947
} | C17H27N5O2 | ['[8*]CCC', '[9*]n1ncnc1[14*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CCC', '[9*]n1ncnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[9*]n1ncnc1[14... |
CCc1ccc(CCNC(=O)NCc2cnc(C)s2)cc1 | {
"ESOL (logS)": -7.7564388,
"LogP": 3.0558200000000015,
"Molecular Weight": 303.431,
"QED": 0.8615037152628874
} | C16H21N3OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1 | {
"ESOL (logS)": -12.549189200000004,
"LogP": 4.105300000000002,
"Molecular Weight": 545.6210000000003,
"QED": 0.3950955928074298
} | C28H27N5O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc... |
CCC(C)NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 | {
"ESOL (logS)": -5.3470704000000016,
"LogP": 0.41950000000000154,
"Molecular Weight": 291.4170000000001,
"QED": 0.7978792773949474
} | C12H25N3O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['6', '15']]] |
CN(CCCNC(=O)c1scnc1C1CC1)c1ccccc1F | {
"ESOL (logS)": -8.909295400000001,
"LogP": 3.4159000000000024,
"Molecular Weight": 333.432,
"QED": 0.7898648911356607
} | C17H20FN3OS | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2c1.Cl | {
"ESOL (logS)": -11.882209000000005,
"LogP": 4.731340000000006,
"Molecular Weight": 581.2040000000002,
"QED": 0.38295759074964003
} | C27H37ClN4O4S2 | ['[14*]c1nc2c(C)cc(C)cc2s1', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CC(C)OC(C)C1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(C)cc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc... |
CCCOC(=O)Nc1ccc2c(c1)c1c3c(c4c(c1n2CCC)CCc1nn(C)cc1-4)C(=O)NC3 | {
"ESOL (logS)": -9.026143200000003,
"LogP": 4.9055000000000035,
"Molecular Weight": 471.5610000000003,
"QED": 0.4329757211213857
} | C27H29N5O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1c2ccc([16*])cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3', '[8*]CCC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N[5*]', '[9*]n1c2ccc([16*])cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3', ['5', '16']], ['[8*]CCC', '[9*]n1c2ccc([16*])cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3', ['8', '9']]] |
COC(=O)c1ccc2c(=O)[nH]c(CNc3ccc(Cl)cc3)nc2c1 | {
"ESOL (logS)": -6.34375,
"LogP": 2.975200000000001,
"Molecular Weight": 343.77000000000004,
"QED": 0.7113816721154828
} | C17H14ClN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['8', '14']]] |
CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3 | {
"ESOL (logS)": -3.3526277,
"LogP": 2.3527900000000006,
"Molecular Weight": 261.34999999999997,
"QED": 0.8016785795793904
} | C13H15N3OS | ['[8*]CC', '[9*]n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3'] | [['[8*]CC', '[9*]n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3', ['8', '9']]] |
COc1cccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)c1 | {
"ESOL (logS)": -9.337358000000002,
"LogP": 4.652500000000003,
"Molecular Weight": 417.46500000000015,
"QED": 0.49422743547459275
} | C24H23N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cnc2c([16*])cc([16*])cn12', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc2c([16*])cc([16*])cn12', ['5', '16']], ['[14*]c1cnc2c([16*])cc([16*])cn12', '[16*]c1ccc([16*... |
C#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1 | {
"ESOL (logS)": -8.667899400000003,
"LogP": 4.987800000000003,
"Molecular Weight": 405.4170000000001,
"QED": 0.2760960892163323
} | C24H15N5O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', '[5*]N[5*]', '[16*]c1cccc(C#C)c1'] | [['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']]] |
NCCNC(=O)c1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)n1 | {
"ESOL (logS)": -6.2895886,
"LogP": 1.7704,
"Molecular Weight": 359.39300000000003,
"QED": 0.49901616407517474
} | C19H17N7O | ['[4*]CCN', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[14*]c1cccc([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', ['14', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cccnc1', ['14', '16']]] |
COC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O | {
"ESOL (logS)": -10.247311200000002,
"LogP": 4.079400000000003,
"Molecular Weight": 362.4660000000001,
"QED": 0.4805731120134093
} | C21H30O5 | ['[3*]OC', '[1*]C(=O)C[8*]', '[15*][C@@H]1C=CC(=O)C([15*])([15*])C1', '[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C=CC(=O)C([15*])([15*])C1', ['3', '15']], ['[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C=CC(=O)C([15*])([15*])C1', ['8', '1... |
CCC(CC)NC(=O)N1CCN(Cc2nc3ccccc3n2C)CC1 | {
"ESOL (logS)": -6.970678000000001,
"LogP": 2.589100000000001,
"Molecular Weight": 343.4750000000001,
"QED": 0.9077907348640307
} | C19H29N5O | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
CCOc1ccccc1CNC(=O)c1cc2c(=O)n(C)ccc2n1C | {
"ESOL (logS)": -6.637840000000001,
"LogP": 2.2057,
"Molecular Weight": 339.39500000000004,
"QED": 0.7749672163777932
} | C19H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)ccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)ccc2n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1 | {
"ESOL (logS)": -7.933420000000002,
"LogP": 3.0084000000000017,
"Molecular Weight": 347.4400000000001,
"QED": 0.869596803934275
} | C17H21N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1', '[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*]c1ccc([16*])cc1', ['5', '16']]] |
NC(=O)c1oc2ccccc2c1NC(=O)C1CCC1 | {
"ESOL (logS)": -4.7616064,
"LogP": 2.2703000000000007,
"Molecular Weight": 258.277,
"QED": 0.8850519702677115
} | C14H14N2O3 | ['[6*]C(N)=O', '[14*]c1oc2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
CC(C)c1n[nH]c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1 | {
"ESOL (logS)": -7.356942000000001,
"LogP": 3.4514000000000014,
"Molecular Weight": 328.8,
"QED": 0.8246303137044008
} | C13H14ClFN4OS | ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
CCOC(=O)C=C(C)Nc1ccc(Cl)cc1N | {
"ESOL (logS)": -5.7478754,
"LogP": 2.801,
"Molecular Weight": 254.71699999999998,
"QED": 0.4926842913818982
} | C12H15ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC(=[7*])C', '[16*]c1ccc(Cl)cc1N', ['5', '16']], ['[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', ['7', '7']]] |
CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C | {
"ESOL (logS)": -7.402285200000003,
"LogP": 4.4178400000000035,
"Molecular Weight": 325.33000000000004,
"QED": 0.8457254602304338
} | C17H18F3NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[8*]C[8*]', '[14*]c1[nH]c(C)c([16*])c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)n2nc(C)c(C(=O)NCC3COCCO3)c2n1 | {
"ESOL (logS)": -3.9888188,
"LogP": 0.7997599999999998,
"Molecular Weight": 304.3500000000001,
"QED": 0.9072968732782714
} | C15H20N4O3 | ['[16*]c1c(C)nn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2c(C)cc(C)nc12', ['6', '16']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
CCCCCOC(=O)C1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CN2CCN(c3ccccn3)CC2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12 | {
"ESOL (logS)": -12.809060000000004,
"LogP": 4.995200000000005,
"Molecular Weight": 605.8200000000002,
"QED": 0.3104103006166898
} | C36H51N3O5 | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C[C@@]2(C)[C@@H](CC[C@@]2([15*])O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12', '[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1C[C@@]2(C)[C@@H](CC[C@@]2([15*])O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12', ['6', '15']], ['[4*]CC([6*])... |
O=C(Nc1cccc(O)c1)c1c(-n2cnnn2)sc2c1CCC2 | {
"ESOL (logS)": -4.8630398,
"LogP": 2.1704,
"Molecular Weight": 327.36900000000014,
"QED": 0.7688606872539122
} | C15H13N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1', '[14*]c1sc2c(c1[16*])CCC2', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[9*]n1cnnn1', '[14*]c1sc2c(c1[16*])CCC2', ['9', '14']]] |
CCC(=O)NCc1cccnc1OCC(F)(F)F | {
"ESOL (logS)": -6.1926392,
"LogP": 2.0489,
"Molecular Weight": 262.23099999999994,
"QED": 0.8831316313249323
} | C11H13F3N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
O=C(c1n[nH]c2c1CCCC2)N1CCCC(c2n[nH]c(C3CC3)n2)C1 | {
"ESOL (logS)": -5.2260662,
"LogP": 2.3038,
"Molecular Weight": 340.4310000000001,
"QED": 0.8968563132724242
} | C18H24N6O | ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCCC2', '[5*]N1CCCC([15*])C1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCCC2', ['6', '14']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cccc(NCc2nnc(S)n2-c2ccccc2)c1 | {
"ESOL (logS)": -6.365881400000001,
"LogP": 3.4765200000000016,
"Molecular Weight": 296.39900000000006,
"QED": 0.724424906012514
} | C16H16N4S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1S', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1S', ['8', '14']], ['[9*]n1c([14*])nnc1S', '[16*]c1ccccc1', ['9', '16']]] |
Cc1nc(CNC(=O)Nc2cccc(S(C)=O)c2)c(C)s1 | {
"ESOL (logS)": -6.185341800000001,
"LogP": 2.819040000000001,
"Molecular Weight": 323.44300000000004,
"QED": 0.9086569323065468
} | C14H17N3O2S2 | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
c1ccc(CNc2ncnc3c2[nH]c2ccccc23)nc1 | {
"ESOL (logS)": -5.335419,
"LogP": 3.1182000000000007,
"Molecular Weight": 275.315,
"QED": 0.6025968875922384
} | C16H13N5 | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c1[nH]c1ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1[nH]c1ccccc12', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=S(=O)(c1ccc(NC(=S)NC2CC2)cc1)N1CCOCC1 | {
"ESOL (logS)": -5.249508600000001,
"LogP": 1.1562999999999999,
"Molecular Weight": 341.4580000000002,
"QED": 0.801025259167351
} | C14H19N3O3S2 | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[15*]C1CC1', ['5', '15']]] |
COCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | {
"ESOL (logS)": -6.226856800000001,
"LogP": 2.5733000000000006,
"Molecular Weight": 333.81900000000013,
"QED": 0.8624101259368332
} | C17H20ClN3O2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
CCCn1c(=O)n(Cc2nc(N)nc(N(C)C)n2)c2ccccc21 | {
"ESOL (logS)": -5.665365400000001,
"LogP": 1.0945,
"Molecular Weight": 327.39200000000005,
"QED": 0.7537084058471374
} | C16H21N7O | ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', '[8*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
COc1cc(C)c(NC(=O)c2ccc(C)[nH]c2=O)cc1OC | {
"ESOL (logS)": -5.7030272,
"LogP": 2.26124,
"Molecular Weight": 302.33000000000004,
"QED": 0.9075348366279
} | C16H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', '[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']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']]] |
COCCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.0953036,
"LogP": 1.4405000000000001,
"Molecular Weight": 308.353,
"QED": 0.8375031380680961
} | C16H21FN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCCCCCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 | {
"ESOL (logS)": -14.516717200000004,
"LogP": 5.746480000000006,
"Molecular Weight": 425.5540000000002,
"QED": 0.33158250202936773
} | C23H27N3O3S | ['[4*]CCCCCCCCC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
COc1cccc(CC(=O)OCC2CCCCO2)c1 | {
"ESOL (logS)": -6.3952902,
"LogP": 2.3500000000000005,
"Molecular Weight": 264.3209999999999,
"QED": 0.7657555828051997
} | C15H20O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(NC(=O)c1ccoc1)C(=O)Nc1cccc2c1CCCC2 | {
"ESOL (logS)": -6.243389800000002,
"LogP": 2.915400000000001,
"Molecular Weight": 312.3690000000002,
"QED": 0.9115811901092323
} | C18H20N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
COc1ccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 | {
"ESOL (logS)": -8.486895200000001,
"LogP": 1.8454999999999997,
"Molecular Weight": 435.5210000000002,
"QED": 0.7181845275348759
} | C21H26FN3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCN(Cc2cccc(N3CC(=O)N4[C@H](Cc5c([nH]c6ccccc56)[C@H]4c4ccc5c(c4)OCO5)C3=O)c2)CC1 | {
"ESOL (logS)": -9.348881600000004,
"LogP": 4.838800000000004,
"Molecular Weight": 649.7480000000002,
"QED": 0.33737486118029425
} | C37H39N5O6 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O', '[16*]c1... |
CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCC(=O)O)cc1 | {
"ESOL (logS)": -16.160882200000003,
"LogP": 5.637600000000005,
"Molecular Weight": 603.7410000000002,
"QED": 0.1889212495725122
} | C33H37N3O6S | ['[8*]CCC', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCCCC(=O)O'] | [['[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '14']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '16']], ['[8*]C[8*]', '... |
O=C(Nc1cnn(C[C@@H]2CCCO2)c1)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 | {
"ESOL (logS)": -4.272578400000001,
"LogP": 0.5930000000000017,
"Molecular Weight": 360.48200000000014,
"QED": 0.8294721425476438
} | C19H30N5O2+ | ['[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*][C@@H]1CCCO1', '[5*]N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']]] |
Oc1ccc([C@H]2Oc3cc(O)cc(/C=C/c4ccc5c(c4)[C@H](c4cc(O)cc6c4[C@H](c4cc(O)cc(O)c4)[C@@H](c4ccc(O)cc4)O6)[C@H](c4ccc(O)cc4)O5)c3[C@@H]2c2cc(O)cc(O)c2)cc1 | {
"ESOL (logS)": -16.92967399999999,
"LogP": 11.004199999999978,
"Molecular Weight": 906.9400000000004,
"QED": 0.06524797850034747
} | C56H42O12 | ['[16*]c1ccc(O)cc1', '[7*]=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(O)c1)[C@@H]([13*])O2', '[7*]=Cc1ccc2c(c1)[C@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(O)c1)[C@@H]([13*])O3)[C@H]([13*])O2', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[7*]=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(O)c1)[C@@H]([13*])O2', '[7*]=Cc1ccc2c(c1)[C@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(O)c1)[C@@H]([13*])O3)[C@H]([13*])O2', ['7', '7']], ['[7*]=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(O)c1)[C@@H]([13*])O2', '[16*]c1ccc(O)cc1', ['13', '16']], ['[7*]=Cc1ccc2c(c1)[C@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(O)c1)[C@@H... |
CC(C)c1ccccc1NC(=O)CNC(=O)c1ccccc1 | {
"ESOL (logS)": -7.1159490000000005,
"LogP": 3.1785000000000014,
"Molecular Weight": 296.36999999999995,
"QED": 0.8900065345918152
} | C18H20N2O2 | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)c1cnc2cc(F)c(F)cc2c1NC1CC1 | {
"ESOL (logS)": -6.3384870000000015,
"LogP": 3.264000000000001,
"Molecular Weight": 292.2850000000001,
"QED": 0.878753715866283
} | C15H14F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2cc(F)c(F)cc2c1[16*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cnc2cc(F)c(F)cc2c1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(F)c(F)cc2c1[16*]', ['6', '16']]] |
COC(=O)c1cccc(-c2cnc(C(=O)C3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1 | {
"ESOL (logS)": -10.336725400000004,
"LogP": 4.699900000000004,
"Molecular Weight": 454.4820000000002,
"QED": 0.2952157965932912
} | C27H22N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[14*]c1cnc([14*])o1', '[6*]C([6*])=O', '[15*]C1Cc2ccc([16*])cc2C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1Cc2ccc([16*])cc2C1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cnc([14*])o1', ['6', '14']], ['[6*]C([6*])=O', '[15*]C1Cc2ccc([16*])cc2C1', ['6', '15']], ['[4*]C[8... |
O=C(/C=C/c1ccc(O)c2c1[C@@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | {
"ESOL (logS)": -13.758179000000002,
"LogP": 3.334500000000003,
"Molecular Weight": 718.6200000000002,
"QED": 0.05768790213222814
} | C36H30O16 | ['[1*]C(=O)C=[7*]', '[1*]C(=O)[C@@H]1c2c(C=[7*])ccc(O)c2O[C@H]1[13*]', '[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1', '[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]1c2c(C=[7*])ccc(O)c2O[C@H]1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', ['3', '4']], ['[1*]C(=O)C=[7*]', '[1*]C(=O)[C@@H]1c2c(C=[7*])ccc(O)c2O[C@H]1[13*]', ['7', '7']], ['[4*... |
CC(C)N=C(S)N(C)C1(c2ccccc2Cl)CCCCC1=O | {
"ESOL (logS)": -6.674976800000004,
"LogP": 4.304400000000004,
"Molecular Weight": 338.9040000000002,
"QED": 0.5059312361407631
} | C17H23ClN2OS | ['[5*]N(C)C(S)=NC(C)C', '[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl'] | [['[15*]C1([15*])CCCCC1=O', '[5*]N(C)C(S)=NC(C)C', ['4', '5']], ['[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
O=C(NC1CCCCC1)c1cnc2sc3c(n2c1=O)CCCC3 | {
"ESOL (logS)": -4.678233200000003,
"LogP": 2.697300000000001,
"Molecular Weight": 331.44100000000026,
"QED": 0.9200901295958676
} | C17H21N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1cnc2sc3c(n2c1=O)CCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3', ['6', '16']]] |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | {
"ESOL (logS)": -38.52301059999999,
"LogP": -1.2142000000000088,
"Molecular Weight": 1979.9930000000004,
"QED": 0.0071729716958047396
} | C92H121Cl2N19O26 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCO', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@H]([13*])NC... | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ... |
CCc1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)o1 | {
"ESOL (logS)": -6.856155200000002,
"LogP": 2.5626000000000007,
"Molecular Weight": 306.40600000000006,
"QED": 0.8398621628321296
} | C17H26N2O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COc1ccccc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -7.255696800000002,
"LogP": 4.205000000000003,
"Molecular Weight": 323.31399999999996,
"QED": 0.9153687212978125
} | C17H16F3NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)N(C(=O)c5ccccc5)c5ccc(C)cc54)N3C2=O)cc(OC)c1OC | {
"ESOL (logS)": -9.790952000000003,
"LogP": 3.940420000000003,
"Molecular Weight": 573.6270000000002,
"QED": 0.3226788356609593
} | C30H27N3O7S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[6*]C(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N([10*])C(=O)N32)c2cc(C)ccc21', '[16*]c1ccccc1', '[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']], ['[6*]C(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N([10*])C(=O)N32)c2cc(C)ccc21', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)N1C(=O... |
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccccn2)cc1 | {
"ESOL (logS)": -7.480349599999999,
"LogP": 2.4447,
"Molecular Weight": 310.353,
"QED": 0.6072240814915417
} | C18H18N2O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccccn1'] | [['[1*]C(=O)C[4*]', '[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']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccn1', ['7', '7']]] |
CCc1nc(CNc2ccccc2C(=O)N2CCOCC2)cs1 | {
"ESOL (logS)": -6.956634200000002,
"LogP": 2.790000000000001,
"Molecular Weight": 331.4410000000001,
"QED": 0.9152359897332308
} | C17H21N3O2S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCCCSCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -10.449830800000004,
"LogP": 5.004000000000005,
"Molecular Weight": 420.5340000000002,
"QED": 0.39838584696193813
} | C24H24N2O3S | ['[4*]CCCC', '[11*]S[11*]', '[4*]CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1[13*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(=O)N1CCN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -18.657824200000004,
"LogP": 5.878100000000007,
"Molecular Weight": 743.326,
"QED": 0.13757402891791198
} | C40H43ClN4O6S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[6*]C(=O)O', '[16*]c1... |
O=C(NCCc1nc(C2CC2)cs1)c1cnoc1-c1ccco1 | {
"ESOL (logS)": -7.901992200000001,
"LogP": 3.2410000000000023,
"Molecular Weight": 329.3810000000001,
"QED": 0.7506014647638879
} | C16H15N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[14*]c1oncc1[16*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oncc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1oncc1[16*]', '[14*]c1ccco1', ['14', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C(F)F)n2ncc(-c3cc(=O)n(-c4ccccc4)[nH]3)c2n1 | {
"ESOL (logS)": -5.746621800000001,
"LogP": 3.1213200000000008,
"Molecular Weight": 341.321,
"QED": 0.6224483547778799
} | C17H13F2N5O | ['[14*]c1cc(C)nc2c([16*])cnn12', '[8*]C(F)F', '[9*]n1[nH]c([14*])cc1=O', '[16*]c1ccccc1'] | [['[8*]C(F)F', '[14*]c1cc(C)nc2c([16*])cnn12', ['8', '14']], ['[9*]n1[nH]c([14*])cc1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1[nH]c([14*])cc1=O', '[14*]c1cc(C)nc2c([16*])cnn12', ['14', '16']]] |
CC(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1 | {
"ESOL (logS)": -10.421464000000004,
"LogP": 5.889900000000005,
"Molecular Weight": 466.58500000000015,
"QED": 0.37035554496168166
} | C29H30N4O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[15*]C1CCNCC1'] | [['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*]C1CCNCC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1cc([16*])cc... |
CCCCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O | {
"ESOL (logS)": -11.466569000000003,
"LogP": 4.297100000000003,
"Molecular Weight": 449.58000000000015,
"QED": 0.3974807704260325
} | C24H27N5O2S | ['[8*]CCCC', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[C@H]([4*])[8*]', '[11*]SC', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[4*]CC[C@H]([4*])[8*]', '[14*]c1nc2ccccc2[nH]1', [... |
COc1ccc(OCc2cc(C(=O)N3CCc4n[nH]cc4C3)n[nH]2)c(Cl)c1 | {
"ESOL (logS)": -7.103076400000001,
"LogP": 2.5723000000000003,
"Molecular Weight": 387.827,
"QED": 0.70101667098678
} | C18H18ClN5O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCc2n[nH]cc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2n[nH]cc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1ccc(C)c(N2CC(C(=O)O)CC2=O)c1 | {
"ESOL (logS)": -3.6650476,
"LogP": 1.74094,
"Molecular Weight": 233.267,
"QED": 0.8460622074058181
} | C13H15NO3 | ['[16*]c1cc(C)ccc1C', '[10*]N1CC([15*])CC1=O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cc(C)ccc1C', ['10', '16']]] |
O=C(O)c1cc2c(s1)C(=O)c1sccc1C2=O | {
"ESOL (logS)": -3.260970600000001,
"LogP": 2.283200000000001,
"Molecular Weight": 264.283,
"QED": 0.7315735082218455
} | C11H4O4S2 | ['[6*]C(=O)O', '[14*]c1cc2c(s1)C(=O)c1sccc1C2=O'] | [['[6*]C(=O)O', '[14*]c1cc2c(s1)C(=O)c1sccc1C2=O', ['6', '14']]] |
Cc1ccc(-c2nnc(SC(C)c3nnc(C)o3)o2)c(C)c1 | {
"ESOL (logS)": -6.755434000000001,
"LogP": 3.8981600000000025,
"Molecular Weight": 316.3860000000001,
"QED": 0.6753516206019275
} | C15H16N4O2S | ['[16*]c1ccc(C)cc1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C([8*])C', '[14*]c1nnc(C)o1'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1nnc(C)o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
CCC(CC)Nc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC | {
"ESOL (logS)": -9.706053000000004,
"LogP": 4.6865600000000045,
"Molecular Weight": 343.47100000000006,
"QED": 0.7903960628536555
} | C20H29N3O2 | ['[4*]C(CC)CC', '[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(C)n1', '[16*]c1cc(C)cc(C)c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1nc([14*])c([16*])c(C)n1', ['3', '14']], ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(C)n1', ['5', '16']], ['[14*]c1nc([14*])c([16*])c(C)n1', '[16*]c1cc(C)cc(C)c1[16*]', ['14', '16']]] |
CCCC[n+]1cn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21.[I-] | {
"ESOL (logS)": -10.300570600000004,
"LogP": 4.270000000000005,
"Molecular Weight": 558.4630000000002,
"QED": 0.22128289633449452
} | C30H27IN2O | ['[9*]n1c[n+](CCCC)c2ccccc21', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc2oc3ccccc3c2c1', '[I-]'] | [['[8*]C([8*])[8*]', '[9*]n1c[n+](CCCC)c2ccccc21', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc2oc3ccccc3c2c1', ['8', '16']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N=c1cc(C)cc[nH]1 | {
"ESOL (logS)": -5.588533,
"LogP": 1.7343600000000001,
"Molecular Weight": 337.40100000000007,
"QED": 0.8290301568009019
} | C15H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)[nH]c(C)c1S(=O)(=O)N=c1cc(C)cc[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c(C)c1S(=O)(=O)N=c1cc(C)cc[nH]1', ['6', '16']]] |
Cc1nc(NC(=O)c2c(F)cccc2Cl)sc1C | {
"ESOL (logS)": -5.218392800000001,
"LogP": 3.8047400000000016,
"Molecular Weight": 284.74300000000005,
"QED": 0.9111265614671739
} | C12H10ClFN2OS | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']]] |
COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]ccc12 | {
"ESOL (logS)": -10.5502404,
"LogP": 2.5848000000000004,
"Molecular Weight": 356.42199999999997,
"QED": 0.48696400319501876
} | C20H24N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']... |
CN(Cc1ccc(F)cc1C(F)(F)F)Cc1ncnn1C | {
"ESOL (logS)": -6.051255,
"LogP": 2.6050000000000004,
"Molecular Weight": 302.275,
"QED": 0.8142008721984216
} | C13H14F4N4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F', '[4*]C[8*]', '[14*]c1ncnn1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
O=C(/C=C1\Nc2ccccc2N\C1=C\C(=O)c1ccc(Cl)cc1)c1ccccc1 | {
"ESOL (logS)": -8.487293000000003,
"LogP": 5.711000000000004,
"Molecular Weight": 400.86500000000007,
"QED": 0.4346411703213182
} | C24H17ClN2O2 | ['[6*]C(=O)C=[7*]', '[7*]=C1Nc2ccccc2NC1=[7*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=C1Nc2ccccc2NC1=[7*]', ['7', '7']], ['[7*]=C1Nc2ccccc2NC1=[7*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CC(C)NC[C@H](O)CN1c2ccccc2CCc2ccccc21.Cl | {
"ESOL (logS)": -7.694312400000003,
"LogP": 3.704000000000003,
"Molecular Weight": 346.902,
"QED": 0.8660336279099808
} | C20H27ClN2O | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1c2ccccc2CCc2ccccc21', 'Cl'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1c2ccccc2CCc2ccccc21', ['4', '5']]] |
Cn1c(=O)c2c(C(=O)O)cc(-c3ccccc3)nc2n(Cc2ccccc2)c1=O | {
"ESOL (logS)": -6.320330000000002,
"LogP": 2.508700000000001,
"Molecular Weight": 387.39500000000015,
"QED": 0.5806577424358474
} | C22H17N3O4 | ['[9*]n1c(=O)n(C)c(=O)c2c([16*])cc([14*])nc21', '[6*]C(=O)O', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1c(=O)n(C)c(=O)c2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)n(C)c(=O)c2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)n(C)c(=O)c2c([16*])cc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C)c(N2CC(C(=O)N3CCC(C)CC3)CC2=O)c1 | {
"ESOL (logS)": -4.973809000000001,
"LogP": 2.9148400000000017,
"Molecular Weight": 314.4290000000001,
"QED": 0.8419457954177728
} | C19H26N2O2 | ['[16*]c1cc(C)ccc1C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cc(C)ccc1C', ['10', '16']]] |
NC(=O)c1cccc2ncc(-c3ccc(C(F)(F)F)cc3)nc12 | {
"ESOL (logS)": -5.174209000000001,
"LogP": 3.414500000000001,
"Molecular Weight": 317.27,
"QED": 0.7872033292594809
} | C16H10F3N3O | ['[6*]C(N)=O', '[14*]c1cnc2cccc([16*])c2n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[6*]C(N)=O', '[14*]c1cnc2cccc([16*])c2n1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc2cccc([16*])c2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
c1ccc(C(NCc2cccnc2)c2ccccc2)cc1 | {
"ESOL (logS)": -7.538379400000002,
"LogP": 3.9608000000000025,
"Molecular Weight": 274.367,
"QED": 0.7614299483595387
} | C19H18N2 | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(CCc1ccncc1)Nc1nc(-c2c(F)cccc2F)cs1 | {
"ESOL (logS)": -7.905716800000001,
"LogP": 4.054600000000002,
"Molecular Weight": 345.374,
"QED": 0.7587571343251421
} | C17H13F2N3OS | ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
Nc1cnn(CC(O)c2ccc(F)c(Cl)c2)c1 | {
"ESOL (logS)": -4.503798,
"LogP": 1.9913999999999998,
"Molecular Weight": 255.68,
"QED": 0.88164328909663
} | C11H11ClFN3O | ['[9*]n1cc(N)cn1', '[8*]CC([8*])O', '[16*]c1ccc(F)c(Cl)c1'] | [['[8*]CC([8*])O', '[9*]n1cc(N)cn1', ['8', '9']], ['[8*]CC([8*])O', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
COc1cncc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1 | {
"ESOL (logS)": -9.673810800000002,
"LogP": 5.019600000000005,
"Molecular Weight": 402.494,
"QED": 0.5809385966540356
} | C25H26N2O3 | ['[3*]OC', '[16*]c1cncc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)CCCC1[13*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cncc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cncc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CCCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1cncc([16*])c1[16*]', ['13', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1c... |
O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1cc(Cl)ccc1O | {
"ESOL (logS)": -6.280988600000001,
"LogP": 3.5914000000000015,
"Molecular Weight": 379.74300000000005,
"QED": 0.853244616157794
} | C14H9ClF3NO4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(S(=O)(=O)C(F)(F)F)c1', '[16*]c1cc(Cl)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(=O)(=O)C(F)(F)F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']]] |
CN(C)c1ncccc1NC(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -5.972661,
"LogP": 3.3015000000000017,
"Molecular Weight": 338.17999999999995,
"QED": 0.9340434639594167
} | C14H13BrFN3O | ['[5*]N(C)C', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
Cn1cnnc1SCC(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.754493200000001,
"LogP": 2.8130000000000006,
"Molecular Weight": 338.43600000000004,
"QED": 0.7022659203119294
} | C18H18N4OS | ['[14*]c1nncn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
CC(C)CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | {
"ESOL (logS)": -3.590344400000001,
"LogP": -0.7940999999999987,
"Molecular Weight": 293.32700000000006,
"QED": 0.7992189489033849
} | C13H19N5O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(ncn2C)n(C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(ncn2C)n(C)c1=O', ['8', '9']]] |
Cc1ccc(-c2c[nH]c(C(O)c3ccc(Cl)c(Cl)c3)n2)cc1 | {
"ESOL (logS)": -6.869332200000001,
"LogP": 4.773620000000003,
"Molecular Weight": 333.218,
"QED": 0.7250071577931417
} | C17H14Cl2N2O | ['[16*]c1ccc(C)cc1', '[14*]c1c[nH]c([14*])n1', '[8*]C([8*])O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C([8*])O', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | {
"ESOL (logS)": -4.921656,
"LogP": 1.8929999999999996,
"Molecular Weight": 322.43,
"QED": 0.8522134900790191
} | C16H22N2O3S | ['[6*]C(=O)N1CCCO1', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['4', '5']], ['[6*]C(=O)N1CCCO1', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(OCC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 | {
"ESOL (logS)": -7.574539400000001,
"LogP": 2.6328000000000005,
"Molecular Weight": 338.36700000000013,
"QED": 0.7474518301868598
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '16']], ['[14*]c1nc2c([16*])cccn2n1', '[15*]C1CC1', ['14', '15']]] |
CCCCOc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 | {
"ESOL (logS)": -8.180756400000002,
"LogP": 4.533900000000004,
"Molecular Weight": 330.38700000000006,
"QED": 0.5043599159932373
} | C21H18N2O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c(nn1)-c1ccccc1C2=O'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc2c(nn1)-c1ccccc1C2=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1cccc(CNC(=O)c2csc(C(=O)NC3CC3)n2)c1 | {
"ESOL (logS)": -8.1889488,
"LogP": 2.364,
"Molecular Weight": 345.4240000000001,
"QED": 0.807213342299579
} | C17H19N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*... |
CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1 | {
"ESOL (logS)": -11.429332200000003,
"LogP": 4.435400000000003,
"Molecular Weight": 429.52100000000013,
"QED": 0.5068612514750896
} | C21H24FN5O2S | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[14*]c1csc([14*])n1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCF'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCCF', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
CCC(C)NC(=O)CCNS(=O)(=O)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -6.4000216000000005,
"LogP": -0.04199999999999954,
"Molecular Weight": 301.36800000000005,
"QED": 0.6562526406329735
} | C12H19N3O4S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1', ['5', '12']]] |
C[C@H](CC(=O)Nc1ccn(CCS(C)(=O)=O)n1)c1cccc(F)c1 | {
"ESOL (logS)": -8.200630799999999,
"LogP": 2.1990999999999996,
"Molecular Weight": 353.419,
"QED": 0.827324044675969
} | C16H20FN3O3S | ['[1*]C(=O)C[C@H]([8*])C', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]CCS(C)(=O)=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]CCS(C)(=O)=O', '[9*]n1ccc([14*])n1', ['8', '9']], ['[1*]C(=O)C[C@H]([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
NC(=S)[C@@H]1CN(c2snc3ccccc23)CCO1 | {
"ESOL (logS)": -3.7824060000000004,
"LogP": 1.7876,
"Molecular Weight": 279.39000000000004,
"QED": 0.8494124240093424
} | C12H13N3OS2 | ['[5*]N1CCO[C@H](C(N)=S)C1', '[14*]c1snc2ccccc12'] | [['[5*]N1CCO[C@H](C(N)=S)C1', '[14*]c1snc2ccccc12', ['5', '14']]] |
Cc1ccc(Cl)c(OCC(=O)N2CCC(C(N)=O)CC2)c1 | {
"ESOL (logS)": -5.566047800000001,
"LogP": 1.75112,
"Molecular Weight": 310.78100000000006,
"QED": 0.9205610083268184
} | C15H19ClN2O3 | ['[16*]c1cc(C)ccc1Cl', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccc(C(=O)Nc2ncccc2OC)cc1OC(F)F | {
"ESOL (logS)": -7.7546296,
"LogP": 2.9525000000000015,
"Molecular Weight": 324.283,
"QED": 0.8845119508390391
} | C15H14F2N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]OC', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C(C1CC=CCC1C(=O)N1CCOCC1)N1CCOCC1 | {
"ESOL (logS)": -3.1483756000000005,
"LogP": 0.28640000000000065,
"Molecular Weight": 308.37800000000004,
"QED": 0.687968668948877
} | C16H24N2O4 | ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']]] |
COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -11.530065000000004,
"LogP": 5.218300000000003,
"Molecular Weight": 464.2800000000002,
"QED": 0.2131965783923804
} | C21H16Cl2FN3O4 | ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[3*]ONC=NC([6*])=O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]ONC=NC([6*])=O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1[16*]', ['3', '14']], ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[3*]ONC=NC([6*])=O', '[14*]c1nccc([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '1... |
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