smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(OCC#CCNC(=O)c2ccncc2)cn1 | {
"ESOL (logS)": -5.2204016,
"LogP": 1.5972199999999999,
"Molecular Weight": 281.315,
"QED": 0.864540295498166
} | C16H15N3O2 | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[4*]CC#CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1cc(OCC(=O)N2CCN(c3ccccc3F)CC2)no1 | {
"ESOL (logS)": -5.615206800000001,
"LogP": 1.84972,
"Molecular Weight": 319.3360000000001,
"QED": 0.8606272543465731
} | C16H18FN3O3 | ['[14*]c1cc(C)on1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)on1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3)cc2)S1 | {
"ESOL (logS)": -9.163088000000004,
"LogP": 4.942000000000003,
"Molecular Weight": 489.94000000000017,
"QED": 0.3991508266906879
} | C25H16ClN3O4S | ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(c1cscn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | {
"ESOL (logS)": -9.426775800000001,
"LogP": 3.330700000000002,
"Molecular Weight": 425.5540000000002,
"QED": 0.6382308915659999
} | C23H27N3O3S | ['[6*]C([6*])=O', '[14*]c1cscn1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '1... |
Cn1cc(C(=O)NCCNC(=O)C(C)(C)C)c2ccccc21 | {
"ESOL (logS)": -5.642969999999999,
"LogP": 2.0703999999999994,
"Molecular Weight": 301.39,
"QED": 0.849242207373661
} | C17H23N3O2 | ['[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
Cc1ccc2[nH]c(=O)c(CN(C)S(=O)(=O)c3ccccc3)cc2c1 | {
"ESOL (logS)": -6.333052600000001,
"LogP": 2.6572200000000015,
"Molecular Weight": 342.42,
"QED": 0.7922939256888488
} | C18H18N2O3S | ['[16*]c1cc2cc(C)ccc2[nH]c1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
O=c1nc2ccc(Br)cn2cc1Cc1ccccc1 | {
"ESOL (logS)": -4.996168000000001,
"LogP": 3.0478000000000014,
"Molecular Weight": 315.16999999999996,
"QED": 0.7283221350326583
} | C15H11BrN2O | ['[16*]c1cn2cc(Br)ccc2nc1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1cn2cc(Br)ccc2nc1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)C(C)Sc2nnc(C)n2CC(N)=O)cc1C | {
"ESOL (logS)": -7.1719206,
"LogP": 2.0521599999999998,
"Molecular Weight": 332.4290000000001,
"QED": 0.6456042118435886
} | C16H20N4O2S | ['[16*]c1ccc(C)c(C)c1', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[8*]CC(N)=O'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[8*]CC(N)=O', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CC1(C)CN(C2CCOCC2)C(=O)c2c(nc(N3CC4CCC(C3)O4)nc2-c2ccc(NC(=O)Nc3ccon3)cc2)O1 | {
"ESOL (logS)": -8.883150600000004,
"LogP": 3.9354000000000022,
"Molecular Weight": 589.6530000000004,
"QED": 0.44908303252669046
} | C30H35N7O6 | ['[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[15*]C1CCOCC1', '[5*]N1CC2CCC(C1)O2', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC2CCC(C1)O2', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[15*... |
COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | {
"ESOL (logS)": -12.821715800000007,
"LogP": 5.855000000000006,
"Molecular Weight": 488.5590000000003,
"QED": 0.21738008194767586
} | C29H29FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]... |
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC.CCN(CC)CC | {
"ESOL (logS)": -27.280456400000002,
"LogP": 2.605100000000002,
"Molecular Weight": 836.0070000000002,
"QED": 0.03828224057493625
} | C38H78NO16P | ['[4*]CCCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)(O)O[3*]', '[13*]C1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]OC', '[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[13*]C1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[... |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(C(F)(F)F)n1)c1c(O)cc(F)c(-c3ccc(C(F)(F)F)nc3)c12 | {
"ESOL (logS)": -13.196496200000002,
"LogP": 9.2628,
"Molecular Weight": 722.7310000000001,
"QED": 0.1780199802168569
} | C34H33F7N6O2S | ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)cc(F)c([16*])c12', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)cc(F)c([16*])c12', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCC2(CC1)CN([5*])c1c(O)cc(F)c([16*])c12', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', ... |
Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(Cl)c1.[Na+] | {
"ESOL (logS)": -12.118829400000003,
"LogP": 2.953220000000001,
"Molecular Weight": 571.9840000000004,
"QED": 0.3713759440018548
} | C27H29ClF2N3NaO5 | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[C@@H]([8*])CCC(=O)[O-]', '[14*]c1noc([14*])c1[16*]', '[14*]c1cc([14*])on1', '[8*]C(F)(F)C(C)(C)C', '[15*]C1CC1', '[Na+]'] | [['[1*]C(=O)C[C@@H]([8*])CCC(=O)[O-]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[1*]C(=O)C[C@@H]([8*])CCC(=O)[O-]', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]C(F)(F)C(C)(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1noc([14*])c1[16*]', '[14*]c1cc([14*])on1', ['14', '14']... |
Cc1noc2ncc(C(=O)N(C)C(C)c3ccc(Cl)cc3)cc12 | {
"ESOL (logS)": -6.371906000000001,
"LogP": 4.017820000000003,
"Molecular Weight": 329.78700000000003,
"QED": 0.727889883404281
} | C17H16ClN3O2 | ['[16*]c1cnc2onc(C)c2c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=c1[nH]c(=O)n(CCC(CO)CO)cc1-c1ccco1 | {
"ESOL (logS)": -5.289860999999999,
"LogP": -0.21250000000000013,
"Molecular Weight": 280.28000000000003,
"QED": 0.6780317994715851
} | C13H16N2O5 | ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[8*]CCC(CO)CO', '[14*]c1ccco1'] | [['[8*]CCC(CO)CO', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['8', '9']], ['[14*]c1ccco1', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['14', '16']]] |
Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1C | {
"ESOL (logS)": -9.421914200000002,
"LogP": 4.289140000000002,
"Molecular Weight": 327.38,
"QED": 0.7952257754992936
} | C19H21NO4 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCCC(=O)O'] | [['[1*]C(=O)CCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)NC(=O)N1CC2CC1CC2NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.53595,
"LogP": 1.5456999999999999,
"Molecular Weight": 337.44500000000005,
"QED": 0.8747673819661043
} | C16H23N3O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CC1CC2[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CC1CC2[15*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC2CC1CC2[15*]', ['5', '15']]] |
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5cccnc5)nc34)cc21 | {
"ESOL (logS)": -6.1037582000000015,
"LogP": 3.6544000000000016,
"Molecular Weight": 355.4010000000001,
"QED": 0.523751770144325
} | C21H17N5O | ['[14*]c1cc2c([nH]1)CCNC2=O', '[14*]c1ccc2cccc([16*])c2n1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1ccc2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[14*]c1cc2c([nH]1)CCNC2=O', '[14*]c1ccc2cccc([16*])c2n1', ['14', '16']]] |
Cc1[nH]c2ncnc(NC(=O)C3CC3C3CC3)c2c1C | {
"ESOL (logS)": -5.0184674,
"LogP": 2.5593400000000006,
"Molecular Weight": 270.33599999999996,
"QED": 0.9000693980303354
} | C15H18N4O | ['[14*]c1ncnc2[nH]c(C)c(C)c12', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]c(C)c(C)c12', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1C1CC1', ['6', '15']]] |
O=S(=O)(NCCCCO)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.805758399999999,
"LogP": 1.4998999999999998,
"Molecular Weight": 308.197,
"QED": 0.7827761679679408
} | C10H14BrNO3S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N[5*]', '[4*]CCCCO'] | [['[4*]CCCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']]] |
COc1cc(OC)cc(N(Cc2cc3ncccc3[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -10.788764000000004,
"LogP": 5.262100000000004,
"Molecular Weight": 491.5550000000002,
"QED": 0.32542333147809077
} | C28H25N7O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cc2ncccc2[nH]1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc2ncccc2[... |
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc(C)s3)c2)n1 | {
"ESOL (logS)": -5.802986800000001,
"LogP": 3.3675400000000018,
"Molecular Weight": 325.39300000000003,
"QED": 0.7750837051162294
} | C17H15N3O2S | ['[14*]c1nc(C)cc(=O)[nH]1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[14*]c1nc(C)cc(=O)[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N/NC(N)=S | {
"ESOL (logS)": -7.437263,
"LogP": 1.7871,
"Molecular Weight": 423.4500000000001,
"QED": 0.20190296267514535
} | C21H17N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/C(CC([6*])=O)=N/NC(N)=S', '[16*]c1cccc2c1C(=O)c1ccccc1C2=O'] | [['[1*]C(=O)/C(CC([6*])=O)=N/NC(N)=S', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)/C(CC([6*])=O)=N/NC(N)=S', '[16*]c1cccc2c1C(=O)c1ccccc1C2=O', ['6', '16']]] |
CCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13 | {
"ESOL (logS)": -11.019641600000003,
"LogP": 4.651400000000004,
"Molecular Weight": 439.55800000000016,
"QED": 0.33862754394335115
} | C23H21NO4S2 | ['[4*]CCC', '[4*]CC(=O)S[11*]', '[3*]O[3*]', '[1*]C(=O)C1=C2C(=NC1=O)c1cccc3c([16*])ccc2c13', '[11*]S[11*]', '[4*]CCC'] | [['[1*]C(=O)C1=C2C(=NC1=O)c1cccc3c([16*])ccc2c13', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)S[11*]', ['3', '4']], ['[4*]CCC', '[4*]CC(=O)S[11*]', ['4', '11']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[1*]C(=O)C1=C2C(=NC1=O)c1cccc3c([16*])ccc2c13', ['11', '16']]] |
O=c1oc2ccc(OC(F)(F)F)cc2cc1CN1CCCC1 | {
"ESOL (logS)": -5.809367000000001,
"LogP": 3.2874000000000017,
"Molecular Weight": 313.2750000000001,
"QED": 0.8156413578300754
} | C15H14F3NO3 | ['[16*]c1ccc2oc(=O)c([16*])cc2c1', '[3*]OC(F)(F)F', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['8', '16']]] |
CCC1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 | {
"ESOL (logS)": -6.457860400000001,
"LogP": 3.1936000000000018,
"Molecular Weight": 297.40200000000004,
"QED": 0.8689582391292773
} | C18H23N3O | ['[8*]CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1c(C)nnc1CNC(C)(C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.940691800000001,
"LogP": 3.2996200000000018,
"Molecular Weight": 308.37600000000003,
"QED": 0.8901457228845491
} | C16H22F2N4 | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '14']], ['[4*]C([8*])(C)C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
N#CCC(=O)NCc1cccc(OCCc2ccccc2)c1 | {
"ESOL (logS)": -8.3689222,
"LogP": 2.837980000000001,
"Molecular Weight": 294.354,
"QED": 0.8537933560942997
} | C18H18N2O2 | ['[1*]C(=O)CC#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CCC(NS(=O)(=O)CC(=O)NCCc2cccs2)CC1 | {
"ESOL (logS)": -7.9599994,
"LogP": 1.9049000000000003,
"Molecular Weight": 344.50200000000007,
"QED": 0.793201629985487
} | C15H24N2O3S2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.874853000000002,
"LogP": 2.543899999999999,
"Molecular Weight": 683.5800000000004,
"QED": 0.24066414039989892
} | C27H27F6N3O9S | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O', ['6', '13']], ['[8*]C[8*]', ... |
C[C@H](CCCOS(C)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -11.971486400000007,
"LogP": 5.382600000000006,
"Molecular Weight": 518.7820000000004,
"QED": 0.3165622424240803
} | C26H46O6S2 | ['[4*]CCC[C@H]([8*])C', '[3*]OS(C)(=O)=O', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', '[3*]OS(C)(=O)=O'] | [['[3*]OS(C)(=O)=O', '[4*]CCC[C@H]([8*])C', ['3', '4']], ['[3*]OS(C)(=O)=O', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['3', '15']], ['[4*]CCC[C@H]([8*])C', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['8', '15']]] |
O=C(CN1C(=O)COc2ccccc21)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.001835800000001,
"LogP": 3.448100000000002,
"Molecular Weight": 317.34400000000005,
"QED": 0.6951778584330847
} | C20H15NO3 | ['[6*]C(=O)CN1C(=O)COc2ccccc21', '[16*]c1ccc2ccccc2c1'] | [['[6*]C(=O)CN1C(=O)COc2ccccc21', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
COc1ccc(/C=N\NC(=O)c2ccccc2Cl)cc1COc1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -11.089619600000002,
"LogP": 5.387000000000002,
"Molecular Weight": 484.8080000000002,
"QED": 0.16083060562156326
} | C22H14ClF5N2O3 | ['[3*]OC', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', '[16*]c1ccccc1Cl', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['3', '16']], ['[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccnc(N2CCN(Cc3cccc4cccnc34)CC2)n1 | {
"ESOL (logS)": -5.967576200000001,
"LogP": 2.3556,
"Molecular Weight": 335.4110000000001,
"QED": 0.729474973218265
} | C19H21N5O | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
Cc1cnc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)c(Cl)c1 | {
"ESOL (logS)": -6.178441600000001,
"LogP": 3.506560000000002,
"Molecular Weight": 371.82400000000007,
"QED": 0.7639005613509178
} | C19H18ClN3O3 | ['[14*]c1ncc(C)cc1Cl', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[14*]c1c(C)c(=O)[nH]c(=O)n1C'] | [['[3*]O[3*]', '[14*]c1ncc(C)cc1Cl', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[14*]c1c(C)c(=O)[nH]c(=O)n1C', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
COCCN(C)CC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccncc1)C2 | {
"ESOL (logS)": -6.640203600000001,
"LogP": 0.7228000000000014,
"Molecular Weight": 360.4580000000001,
"QED": 0.7480167139099089
} | C19H28N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C(c1c[nH]nc1-c1ccccc1)N1CCCC1c1ccccn1 | {
"ESOL (logS)": -5.942826,
"LogP": 3.4490000000000016,
"Molecular Weight": 318.38,
"QED": 0.8043303062244274
} | C19H18N4O | ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', '[5*]N1CCCC1[13*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccccn1', ['13', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(N)c(C)c1NS(=O)(=O)N(C)C(C)C | {
"ESOL (logS)": -5.3385934,
"LogP": 1.8825399999999999,
"Molecular Weight": 271.386,
"QED": 0.8210053983646877
} | C12H21N3O2S | ['[16*]c1c(C)ccc(N)c1C', '[5*]NS(=O)(=O)N([5*])C', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[5*]NS(=O)(=O)N([5*])C', '[16*]c1c(C)ccc(N)c1C', ['5', '16']]] |
COc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.740674200000002,
"LogP": 2.8169000000000013,
"Molecular Weight": 346.4560000000002,
"QED": 0.8147061077707938
} | C17H22N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
O=S(=O)(Cc1ccc(F)cc1)NCc1nnc2n1CCC2 | {
"ESOL (logS)": -5.687484800000001,
"LogP": 0.9830000000000001,
"Molecular Weight": 310.3540000000001,
"QED": 0.8930079192392186
} | C13H15FN4O2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)o2)cc1 | {
"ESOL (logS)": -8.0106964,
"LogP": 2.2093800000000003,
"Molecular Weight": 332.38500000000005,
"QED": 0.7176317507994561
} | C15H16N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC1COC(C)CN1CCNc1ccccc1F | {
"ESOL (logS)": -6.6516790000000015,
"LogP": 2.7369000000000003,
"Molecular Weight": 266.36,
"QED": 0.88660338684171
} | C15H23FN2O | ['[8*]CC', '[5*]N1CC(C)OCC1[13*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[4*]CC[4*]', '[5*]N1CC(C)OCC1[13*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[8*]CC', '[5*]N1CC(C)OCC1[13*]', ['8', '13']]] |
N#Cc1cccc(C(=O)N(CC(F)(F)F)C2CCOCC2)c1 | {
"ESOL (logS)": -5.5255256,
"LogP": 2.741780000000001,
"Molecular Weight": 312.291,
"QED": 0.8621350326170931
} | C15H15F3N2O2 | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
O=C(c1cc(C2CC2)on1)N1CCC(Oc2cccnc2)CC1 | {
"ESOL (logS)": -6.070091400000001,
"LogP": 2.630600000000001,
"Molecular Weight": 313.3570000000001,
"QED": 0.867678733939995
} | C17H19N3O3 | ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
O=C(NCC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12 | {
"ESOL (logS)": -4.9428966,
"LogP": 1.9042,
"Molecular Weight": 335.36300000000006,
"QED": 0.765629341936896
} | C19H17N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COc2ccccc2C1', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[15*]C1COc2ccccc2C1', ['8', '15']]] |
O[C@@H]1CN(CC2=Cc3cc(Cl)ccc3OC2)CC[C@H]1N1CCCCCC1 | {
"ESOL (logS)": -6.225963600000003,
"LogP": 3.4270000000000023,
"Molecular Weight": 376.9280000000003,
"QED": 0.8763098714821167
} | C21H29ClN2O2 | ['[5*]N1CC[C@@H]([15*])[C@H](O)C1', '[4*]CC1=Cc2cc(Cl)ccc2OC1', '[5*]N1CCCCCC1'] | [['[4*]CC1=Cc2cc(Cl)ccc2OC1', '[5*]N1CC[C@@H]([15*])[C@H](O)C1', ['4', '5']], ['[5*]N1CCCCCC1', '[5*]N1CC[C@@H]([15*])[C@H](O)C1', ['5', '15']]] |
CC(Sc1nncs1)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -5.1797262,
"LogP": 2.6080000000000005,
"Molecular Weight": 291.401,
"QED": 0.8155620610006251
} | C13H13N3OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COCCC(=O)NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.4585668,
"LogP": 2.7307000000000006,
"Molecular Weight": 330.35900000000004,
"QED": 0.8201444982149442
} | C18H19FN2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8'... |
O=C1CC[C@]2(c3ccc(F)cc3)O[C@H](COc3ccc(Cl)cc3)CN12 | {
"ESOL (logS)": -7.196383000000002,
"LogP": 3.7321000000000026,
"Molecular Weight": 361.8,
"QED": 0.8324977578145536
} | C19H17ClFNO3 | ['[13*][C@@H]1CN2C(=O)CC[C@]2([13*])O1', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CN2C(=O)CC[C@]2([13*])O1', ['8', '13']], ['[13*][C@@H]1CN2C(=O)CC[C@]2([13*])O1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cc1cc(C)n2nc(CC(=O)Nc3cccc(-n4cnnc4)c3)nc2n1 | {
"ESOL (logS)": -5.3128092,
"LogP": 1.5030399999999997,
"Molecular Weight": 348.37000000000006,
"QED": 0.5994485847119569
} | C17H16N8O | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccncc2)C(C)(C)c2ccccc21 | {
"ESOL (logS)": -12.547213000000003,
"LogP": 9.112000000000002,
"Molecular Weight": 558.8150000000003,
"QED": 0.29114012043740556
} | C37H40N3S+ | ['[7*]=C1N(C)c2ccccc2C1(C)C', '[7*]=CC=[7*]', '[7*]=CC1=C(S[11*])C(=[7*])CCC1', '[7*]=CC1=[N+](C)c2ccccc2C1(C)C', '[16*]c1ccncc1'] | [['[7*]=C1N(C)c2ccccc2C1(C)C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC1=C(S[11*])C(=[7*])CCC1', ['7', '7']], ['[7*]=CC1=C(S[11*])C(=[7*])CCC1', '[7*]=CC1=[N+](C)c2ccccc2C1(C)C', ['7', '7']], ['[7*]=CC1=C(S[11*])C(=[7*])CCC1', '[16*]c1ccncc1', ['11', '16']]] |
O=C1Nc2ccccc2C(c2ccccc2)=NC1N1CCOCC1 | {
"ESOL (logS)": -4.327228000000002,
"LogP": 2.1344000000000003,
"Molecular Weight": 321.38000000000017,
"QED": 0.9218345822829026
} | C19H19N3O2 | ['[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O', ['5', '13']]] |
O=C(NCc1cccc(Cl)c1)C1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1 | {
"ESOL (logS)": -9.005185600000004,
"LogP": 4.783100000000004,
"Molecular Weight": 469.9730000000001,
"QED": 0.45649562740180244
} | C23H21ClFN5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCCC([15*])C1', '[14*]c1cn2nc([14*])sc2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1cn2nc([14*])sc2n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1cn2nc([14*])sc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cccc(C(=O)N2CCCC(NS(C)(=O)=O)C2)c1 | {
"ESOL (logS)": -4.9416942,
"LogP": 0.8489999999999998,
"Molecular Weight": 312.391,
"QED": 0.894087786325856
} | C14H20N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CN1CCN(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)CC1 | {
"ESOL (logS)": -6.515260800000002,
"LogP": 3.860800000000003,
"Molecular Weight": 368.86400000000015,
"QED": 0.7030441632963051
} | C21H21ClN2O2 | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['8', '16']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(=O)N1CCN(c2c(Cl)cccc2[C@@H]2C[C@H](C(=O)[O-])CC2=O)CC1 | {
"ESOL (logS)": -4.502983200000001,
"LogP": 0.8210999999999999,
"Molecular Weight": 363.82100000000025,
"QED": 0.7938935072428257
} | C18H20ClN2O4- | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1[16*]', '[15*][C@@H]1CC(=O)[C@H]([15*])C1', '[6*]C(=O)[O-]'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[6*]C(=O)[O-]', '[15*][C@@H]1CC(=O)[C@H]([15*])C1', ['6', '15']], ['[15*][C@@H]1CC(=O)[C@H]([15*])C1', '[16*]c1cccc(Cl)c1[16*]', ['15', '16']]] |
COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2 | {
"ESOL (logS)": -5.972282400000001,
"LogP": 2.1404000000000005,
"Molecular Weight": 347.39200000000017,
"QED": 0.9159701092706971
} | C17H17NO5S | ['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)O'] | [['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[5*]N1CCc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
O=C(COc1cccn(CCO)c1=O)N1CCCCCC1 | {
"ESOL (logS)": -5.3608362000000005,
"LogP": 0.6219999999999997,
"Molecular Weight": 294.35100000000006,
"QED": 0.8640151766306446
} | C15H22N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[9*]n1cccc([16*])c1=O', '[8*]CCO', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cccc([16*])c1=O', ['3', '16']], ['[8*]CCO', '[9*]n1cccc([16*])c1=O', ['8', '9']]] |
COc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2O)C(C)C)cc1 | {
"ESOL (logS)": -14.998088200000003,
"LogP": 1.9727000000000028,
"Molecular Weight": 613.7560000000002,
"QED": 0.14826470598102215
} | C32H47N5O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)(C)C[8*]', '[5*]N[5*]', '[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@@H](N)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)ccc1O'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O... |
O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)cc2)(C(=O)O)C[C@@H](O)[C@H]1O | {
"ESOL (logS)": -8.1192254,
"LogP": 1.6183999999999992,
"Molecular Weight": 484.45700000000016,
"QED": 0.287259580161355
} | C25H24O10 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[3*]O[3*]', '[15*][C@@H]1CC([15*])([15*])C[C@@H](O)[C@H]1O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC([15*])([15*])C[C@@H](O)[C@H]1O', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CC([15*])([15*])C[C@@H](O)[C@H]1O', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CC([15*])([15*])C[C@@H](O)[C@H]1O', ['6', '15'... |
CCOc1ccc(NC(=O)CCc2nc(-c3ccco3)no2)cc1 | {
"ESOL (logS)": -8.666256,
"LogP": 3.2996000000000016,
"Molecular Weight": 327.34000000000003,
"QED": 0.715799330322427
} | C17H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
CC1CC(=O)N(CCCCN2CCN(c3cncc(Cl)n3)CC2)S(=O)(=O)N1 | {
"ESOL (logS)": -6.644059,
"LogP": 0.48740000000000033,
"Molecular Weight": 416.9350000000001,
"QED": 0.67340394940533
} | C16H25ClN6O3S | ['[10*]N1C(=O)CC(C)NS1(=O)=O', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cncc(Cl)n1'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cncc(Cl)n1', ['5', '14']], ['[4*]CCCC[8*]', '[10*]N1C(=O)CC(C)NS1(=O)=O', ['8', '10']]] |
C/C(=C\c1c(C)c(O)cc2c1[nH]c1c(O)ccc(CO)c12)CCC(C)C | {
"ESOL (logS)": -8.654152000000003,
"LogP": 5.372520000000004,
"Molecular Weight": 353.46200000000016,
"QED": 0.4977310445544653
} | C22H27NO3 | ['[7*]=C(C)CCC(C)C', '[7*]=Cc1c(C)c(O)cc2c1[nH]c1c(O)ccc([16*])c12', '[8*]CO'] | [['[7*]=C(C)CCC(C)C', '[7*]=Cc1c(C)c(O)cc2c1[nH]c1c(O)ccc([16*])c12', ['7', '7']], ['[8*]CO', '[7*]=Cc1c(C)c(O)cc2c1[nH]c1c(O)ccc([16*])c12', ['8', '16']]] |
CCOC(=O)CN(C)C(=O)c1cc(N)ccc1C | {
"ESOL (logS)": -4.7856092,
"LogP": 1.2123199999999998,
"Molecular Weight": 250.298,
"QED": 0.6437070449474521
} | C13H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(N)ccc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1C', ['6', '16']]] |
Cc1cccc(CNC(=O)Cn2ccc(=O)c3sccc32)c1 | {
"ESOL (logS)": -6.1001694,
"LogP": 2.687820000000001,
"Molecular Weight": 312.394,
"QED": 0.8050684809905035
} | C17H16N2O2S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2sccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2sccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1ccc(C(C)NC(=O)Cn2cnc3c(cnn3C)c2=O)o1 | {
"ESOL (logS)": -4.799621200000001,
"LogP": 0.90882,
"Molecular Weight": 315.3330000000001,
"QED": 0.7718845737398629
} | C15H17N5O3 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']]] |
C=CC[n+]1ccn(Cc2cc3ccccc3o2)c1.[Br-] | {
"ESOL (logS)": -4.4959153999999995,
"LogP": -0.23990000000000022,
"Molecular Weight": 319.202,
"QED": 0.48059329533412853
} | C15H15BrN2O | ['[9*]n1cc[n+](CC=C)c1', '[8*]C[8*]', '[14*]c1cc2ccccc2o1', '[Br-]'] | [['[8*]C[8*]', '[9*]n1cc[n+](CC=C)c1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
Cn1cc(-c2cnn3c(NC4CCNCC4)cc(C4CCCNC4)nc23)cn1 | {
"ESOL (logS)": -5.542341,
"LogP": 1.7606999999999995,
"Molecular Weight": 380.50000000000017,
"QED": 0.6396984871540425
} | C20H28N8 | ['[16*]c1cnn(C)c1', '[14*]c1cc([14*])n2ncc([16*])c2n1', '[5*]N[5*]', '[15*]C1CCNCC1', '[15*]C1CCCNC1'] | [['[5*]N[5*]', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCNCC1', ['5', '15']], ['[14*]c1cc([14*])n2ncc([16*])c2n1', '[15*]C1CCCNC1', ['14', '15']], ['[16*]c1cnn(C)c1', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['16', '16']]] |
Cc1noc(-c2ccc(SCC(=O)Nc3ccccc3C)nc2)n1 | {
"ESOL (logS)": -7.380450800000001,
"LogP": 3.4792400000000017,
"Molecular Weight": 340.408,
"QED": 0.7162662818721377
} | C17H16N4O2S | ['[14*]c1nc(C)no1', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[14*]c1nc(C)no1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
COc1cccc(CC(=O)Nc2ccc(C)cc2F)c1 | {
"ESOL (logS)": -6.390573000000002,
"LogP": 3.323920000000002,
"Molecular Weight": 273.307,
"QED": 0.927607909970982
} | C16H16FNO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(N)c3)nn2)[C@]1(C)O | {
"ESOL (logS)": -12.873787800000002,
"LogP": 2.9975000000000063,
"Molecular Weight": 816.9939999999998,
"QED": 0.15363248856521697
} | C41H64N6O11 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1O[C@@H](C)C[C@@H]([15*])[C@@H]1O', '[5*]N(C)C', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc(N)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H](C)C[C@@H]([15*])[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[1... |
CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1 | {
"ESOL (logS)": -10.266900400000003,
"LogP": 5.5576000000000025,
"Molecular Weight": 518.0020000000003,
"QED": 0.3047579830246093
} | C25H20ClN7O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ncc2nc([14*])sc2n1', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1Cl', '[15*]C1(C#N)CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6... |
CC(=O)c1ccc(F)c(NC(=O)CCc2ccccc2)c1 | {
"ESOL (logS)": -7.378719600000002,
"LogP": 3.5996000000000024,
"Molecular Weight": 285.318,
"QED": 0.853123180352379
} | C17H16FNO2 | ['[6*]C(C)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1C(=O)CS[C@@H]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -1.0110816000000007,
"LogP": -2.000799999999999,
"Molecular Weight": 249.28800000000004,
"QED": 0.5242440686285984
} | C9H15NO5S | ['[13*][C@H]1O[C@H]([C@H]2SCC(=O)N2C)[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1O[C@H]([C@H]2SCC(=O)N2C)[C@@H](O)[C@@H]1O', ['8', '13']]] |
Cc1ccc(C(O)(CCNC(=O)NCc2ccco2)C(F)(F)F)o1 | {
"ESOL (logS)": -7.741955600000001,
"LogP": 2.8204200000000013,
"Molecular Weight": 346.30500000000006,
"QED": 0.750508046396575
} | C15H17F3N2O4 | ['[14*]c1ccc(C)o1', '[4*]CCC([8*])(O)C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])(O)C(F)(F)F', '[14*]c1ccc(C)o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 | {
"ESOL (logS)": -9.170454400000004,
"LogP": 4.982900000000005,
"Molecular Weight": 476.3270000000003,
"QED": 0.2591230194543279
} | C21H22BrN3O5 | ['[4*][C@H]([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C12C[C@H]3C[C@@H](C1)CC(Br)(C3)C2', '[14*]c1nnc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[15*]C12C[C@H]3C[C@@H](C1)CC(Br)(C3)C2', ['6', '15']], ['[4*][C@H]([8*])C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
COc1ccccc1N1CCn2c1nnc(-c1cccs1)c2=O | {
"ESOL (logS)": -5.213635200000001,
"LogP": 2.527100000000001,
"Molecular Weight": 326.38100000000003,
"QED": 0.7400475433022792
} | C16H14N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCn2c1nnc([14*])c2=O', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCn2c1nnc([14*])c2=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCn2c1nnc([14*])c2=O', '[14*]c1cccs1', ['14', '14']]] |
CNC(=O)C(NC)c1ccc(OC(C)C)c(F)c1 | {
"ESOL (logS)": -5.806913,
"LogP": 1.6193999999999995,
"Molecular Weight": 254.30499999999998,
"QED": 0.839186061537584
} | C13H19FN2O2 | ['[5*]NC', '[1*]C(=O)C([4*])[8*]', '[5*]NC', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(N3CCCC3)nc12 | {
"ESOL (logS)": -8.239534800000001,
"LogP": 3.1229000000000013,
"Molecular Weight": 406.4690000000002,
"QED": 0.4896647735231591
} | C21H23FN8 | ['[8*]CCC', '[14*]c1nc2c([16*])c([14*])ncn2n1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ncccc1F', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc2c([16*])c([14*])ncn2n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2c([16*])c([14*])ncn2n1', ['8', '14']], ['[8*]CCC', '[14*]c1nc2c([16*])c([14*])ncn2n1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1ncccc1F', ['14', '14']]] |
O=C(c1cccc2cc[nH]c12)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.9622022,
"LogP": 1.9762,
"Molecular Weight": 362.4510000000001,
"QED": 0.9018729064086166
} | C18H22N2O4S | ['[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(/C=C/C(=O)NO)c2)c1 | {
"ESOL (logS)": -10.521260800000004,
"LogP": 4.543500000000003,
"Molecular Weight": 564.0090000000004,
"QED": 0.14544611424813475
} | C29H22ClN9O2 | ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(Cl)cc1', '[16*]c1cccc([16*])c1', '[9*]n1nncc1[14*]', '[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', '[7*]=CC(=O)NO'] | [['[7*]=Cc1cccc([16*])c1', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]C[8*]', '[9*]n1nncc1[14*]', ['8', '9']], ['[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[9*]n1nncc1[14*]', '[16... |
c1ccc(CNCc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1 | {
"ESOL (logS)": -9.888197600000002,
"LogP": 4.811800000000004,
"Molecular Weight": 349.47799999999995,
"QED": 0.6433030610929292
} | C22H27N3O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8... |
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2c(cn1)C1(CCCC1)C(=O)N2 | {
"ESOL (logS)": -6.310224600000002,
"LogP": 3.7131200000000018,
"Molecular Weight": 361.4450000000002,
"QED": 0.875323045006082
} | C22H23N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cc2c(cn1)C1(CCCC1)C(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[14*]c1cc2c(cn1)C1(CCCC1)C(=O)N2', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
C=CCOC(C)C(=O)Nc1ccc2oc(C)nc2c1 | {
"ESOL (logS)": -6.5032832,
"LogP": 2.665820000000001,
"Molecular Weight": 260.29299999999995,
"QED": 0.8393109942257564
} | C14H16N2O3 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']]] |
COc1ccc2c(c1)C1(Cc3ccccc3)CCN(C)C1N2Cc1ccccc1 | {
"ESOL (logS)": -8.786267600000002,
"LogP": 4.857500000000004,
"Molecular Weight": 384.5230000000001,
"QED": 0.6249041884634028
} | C26H28N2O | ['[3*]OC', '[5*]N1c2ccc([16*])cc2C2([15*])CCN(C)C12', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1c2ccc([16*])cc2C2([15*])CCN(C)C12', ['3', '16']], ['[4*]C[8*]', '[5*]N1c2ccc([16*])cc2C2([15*])CCN(C)C12', ['4', '5']], ['[8*]C[8*]', '[5*]N1c2ccc([16*])cc2C2([15*])CCN(C)C12', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc(-n2ncnn2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 | {
"ESOL (logS)": -5.496934400000001,
"LogP": 2.674400000000001,
"Molecular Weight": 367.7520000000001,
"QED": 0.5967857443213869
} | C17H10ClN5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncnn1', '[14*]c1cc(=O)c2cc(Cl)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(Cl)ccc2o1', ['6', '14']], ['[9*]n1ncnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCN(C2CCC2)C1 | {
"ESOL (logS)": -7.584552600000005,
"LogP": 4.432900000000004,
"Molecular Weight": 374.48800000000034,
"QED": 0.7099766830563925
} | C23H26N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC([15*])C1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCC([15*])C1', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)nc(N(C)C2CCCN(C(=O)OC(C)(C)C)C2)n1 | {
"ESOL (logS)": -4.8220676000000005,
"LogP": 2.929140000000001,
"Molecular Weight": 320.43700000000007,
"QED": 0.8383270448634583
} | C17H28N4O2 | ['[14*]c1nc(C)cc(C)n1', '[5*]N([5*])C', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])C', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
Nc1nccc(-c2cn(C(=O)c3ccccc3)c3ccccc23)n1 | {
"ESOL (logS)": -4.995427600000001,
"LogP": 3.3690000000000015,
"Molecular Weight": 314.348,
"QED": 0.6154005822814638
} | C19H14N4O | ['[14*]c1ccnc(N)n1', '[6*]C(=O)n1cc([16*])c2ccccc21', '[16*]c1ccccc1'] | [['[6*]C(=O)n1cc([16*])c2ccccc21', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1ccnc(N)n1', '[6*]C(=O)n1cc([16*])c2ccccc21', ['14', '16']]] |
COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.Cl.Cl | {
"ESOL (logS)": -11.583471000000003,
"LogP": 0.512800000000003,
"Molecular Weight": 537.4850000000004,
"QED": 0.1707341980184188
} | C23H38Cl2N4O6 | ['[3*]OC', '[1*]C(=O)C([4*])(O)C([4*])CCCCN', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', 'Cl', 'Cl'] | [['[1*]C(=O)C([4*])(O)C([4*])CCCCN', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])(O)C([4*])CCCCN', ['3', '4']], ['[1*]C(=O)C([4*])(O)C([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@... |
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -8.6886234,
"LogP": 2.0475,
"Molecular Weight": 447.5320000000002,
"QED": 0.6791561175911549
} | C22H26FN3O4S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*... |
O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.0861236,
"LogP": 1.630400000000001,
"Molecular Weight": 435.3180000000001,
"QED": 0.4947468042958714
} | C20H23BrN2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1NC[C@H](O)[C@@H]1O', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1NC[C@H](O)[C@@H]1O', ['8', '13']], ['[4*]CC([4*])[8*]', '[16*]... |
COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCCC[C@H]4C)c(=O)c3c2)c1 | {
"ESOL (logS)": -8.960270600000003,
"LogP": 3.6460000000000026,
"Molecular Weight": 469.56300000000033,
"QED": 0.5094597266589352
} | C24H27N3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1C', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2[nH]cc... |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -12.900656800000007,
"LogP": 6.591100000000009,
"Molecular Weight": 545.8490000000004,
"QED": 0.3609264236466296
} | C34H59NO4 | ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1', ['3', '15']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(... |
O=C(NCc1ccc(Cl)cc1Cl)C1CCOC1 | {
"ESOL (logS)": -5.2287544,
"LogP": 2.6461000000000006,
"Molecular Weight": 274.14700000000005,
"QED": 0.9197574236390801
} | C12H13Cl2NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCOc1cc(CNC(=O)C2CCN(C(C)=O)CC2)ccc1OC | {
"ESOL (logS)": -7.2635971999999995,
"LogP": 1.9685999999999997,
"Molecular Weight": 334.41600000000005,
"QED": 0.8635379611653924
} | C18H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15... |
CCN(CCO)C(=O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.5823806,
"LogP": 2.1597999999999997,
"Molecular Weight": 261.24299999999994,
"QED": 0.9018749704657274
} | C12H14F3NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(C)CC4)c3)cc12 | {
"ESOL (logS)": -6.663085800000002,
"LogP": 2.8031200000000016,
"Molecular Weight": 391.4710000000002,
"QED": 0.7428038593163655
} | C23H25N3O3 | ['[16*]c1ccc2[nH]c(=O)cc(C)c2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c(=O)cc(C)c2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(c1ccc(F)c(Br)c1)c1n[nH]c(=O)c2c1CCCC2 | {
"ESOL (logS)": -5.631880800000003,
"LogP": 3.7021000000000024,
"Molecular Weight": 351.2190000000002,
"QED": 0.8968101153388702
} | C16H16BrFN2O | ['[8*]C([8*])C', '[16*]c1ccc(F)c(Br)c1', '[14*]c1n[nH]c(=O)c2c1CCCC2'] | [['[8*]C([8*])C', '[14*]c1n[nH]c(=O)c2c1CCCC2', ['8', '14']], ['[8*]C([8*])C', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
Cc1nn(C)c(C)c1S(=O)(=O)Nc1cn[nH]c1 | {
"ESOL (logS)": -3.5342078,
"LogP": 0.5608399999999999,
"Molecular Weight": 255.30300000000003,
"QED": 0.8377668431277849
} | C9H13N5O2S | ['[12*]S(=O)(=O)c1c(C)nn(C)c1C', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
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