smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN(Cc1ccoc1)C(=O)CNS(=O)(=O)c1cn(C)cn1 | {
"ESOL (logS)": -6.7958066,
"LogP": 0.3400999999999997,
"Molecular Weight": 326.37800000000004,
"QED": 0.7911077082133664
} | C13H18N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cn1cc(COC(=O)CCNC(=O)C(C)(C)C)cn1 | {
"ESOL (logS)": -5.441330799999999,
"LogP": 1.0156999999999996,
"Molecular Weight": 267.32899999999995,
"QED": 0.808214850793578
} | C13H21N3O3 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCN(CC)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | {
"ESOL (logS)": -18.288160600000005,
"LogP": 7.502100000000008,
"Molecular Weight": 486.74800000000033,
"QED": 0.2181835872167026
} | C32H46N4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'... |
C[C@@H](C(=O)N1CCc2ccccc21)[S@@](=O)Cc1ncc(Cl)n1C | {
"ESOL (logS)": -6.1665258000000005,
"LogP": 2.3000000000000007,
"Molecular Weight": 351.85900000000004,
"QED": 0.8489085791133567
} | C16H18ClN3O2S | ['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[5*]N1CCc2ccccc21', '[14*]c1ncc(Cl)n1C'] | [['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[14*]c1ncc(Cl)n1C', ['8', '14']]] |
Cn1cnc(CNC(=O)c2ccccc2SCc2cscn2)n1 | {
"ESOL (logS)": -7.4649656,
"LogP": 2.493900000000001,
"Molecular Weight": 345.45300000000003,
"QED": 0.6950290036653266
} | C15H15N5OS2 | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '1... |
CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C | {
"ESOL (logS)": -9.463157800000003,
"LogP": 0.9155000000000015,
"Molecular Weight": 512.6440000000002,
"QED": 0.26352697907740136
} | C26H44N2O8 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@H](O)C=[7*]', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C(=O)N(C)C1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[7*]=CC(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@H](O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@H](O)C=[7*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@H]([15*])C(=O)N(C)C1', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C(=O... |
CC(=O)Nc1ccc(Cl)c(NC(=O)N(C)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.089427600000001,
"LogP": 3.9623000000000017,
"Molecular Weight": 331.803,
"QED": 0.890316370722778
} | C17H18ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', [... |
N#Cc1ccc(Br)cc1NCc1cccnc1 | {
"ESOL (logS)": -5.679082000000001,
"LogP": 3.3278800000000013,
"Molecular Weight": 288.14799999999997,
"QED": 0.9420345837230887
} | C13H10BrN3 | ['[16*]c1cc(Br)ccc1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1C#N', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=Cc1nc(-c2ccncc2)no1)c1ccccc1 | {
"ESOL (logS)": -5.7544830000000005,
"LogP": 3.6921000000000017,
"Molecular Weight": 263.3,
"QED": 0.7227347221179103
} | C16H13N3O | ['[7*]=C(C)c1ccccc1', '[7*]=Cc1nc([14*])no1', '[16*]c1ccncc1'] | [['[7*]=C(C)c1ccccc1', '[7*]=Cc1nc([14*])no1', ['7', '7']], ['[7*]=Cc1nc([14*])no1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)c1 | {
"ESOL (logS)": -11.255975200000002,
"LogP": 4.397080000000003,
"Molecular Weight": 405.4540000000001,
"QED": 0.5643133821739484
} | C23H23N3O4 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1nc(C#N)c([14*])o1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc(C#N)c([14*])o1', ['5', '14']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1nc(C#N)c([14*])o1', ['7'... |
C[C@]12OO[C@](C)(OO1)C2Cc1ccccc1 | {
"ESOL (logS)": -3.820707,
"LogP": 2.2013,
"Molecular Weight": 222.24,
"QED": 0.7187224999553191
} | C12H14O4 | ['[15*]C1[C@]2(C)OO[C@@]1(C)OO2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[15*]C1[C@]2(C)OO[C@@]1(C)OO2', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OC)C(=O)NO)C(C)(C)C | {
"ESOL (logS)": -7.5887080000000005,
"LogP": 0.4460000000000013,
"Molecular Weight": 345.44000000000005,
"QED": 0.3762795766644195
} | C16H31N3O5 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CCNC(=O)NC1CCCN(Cc2ccccc2)C1=O | {
"ESOL (logS)": -5.1861033999999995,
"LogP": 1.4966999999999993,
"Molecular Weight": 275.35200000000003,
"QED": 0.8744193642983702
} | C15H21N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCN1CCN(C(=O)C2COc3ccc(OC)cc3C2)CC1 | {
"ESOL (logS)": -5.6445004,
"LogP": 1.8004999999999993,
"Molecular Weight": 318.41700000000014,
"QED": 0.8488704948130411
} | C18H26N2O3 | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1COc2ccc([16*])cc2C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[15*]C1COc2ccc([16*])cc2C1', ['3', '16']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc([16*])cc2C1', ['6', '15']]] |
O=C(CCc1cccnc1)N1CCC(=Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.911461800000001,
"LogP": 3.720200000000003,
"Molecular Weight": 306.40900000000005,
"QED": 0.8622744472638527
} | C20H22N2O | ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', '[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1', ['7', '7']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Cc1ccc2c(c1)CCCC2)NCc1ccccc1-n1ccnc1 | {
"ESOL (logS)": -7.692065200000002,
"LogP": 3.610000000000002,
"Molecular Weight": 345.44599999999997,
"QED": 0.7677696172148929
} | C22H23N3O | ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)Oc1ccccc1F | {
"ESOL (logS)": -4.9282486,
"LogP": 2.1412000000000004,
"Molecular Weight": 298.27299999999997,
"QED": 0.548840518823015
} | C16H11FN2O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
NC(=O)C1CC(O)CN1c1ncnc2sc3c(c12)CCC3 | {
"ESOL (logS)": -3.0602120000000004,
"LogP": 0.6048999999999995,
"Molecular Weight": 304.3750000000001,
"QED": 0.8476083986416785
} | C14H16N4O2S | ['[6*]C(N)=O', '[5*]N1CC(O)CC1[13*]', '[14*]c1ncnc2sc3c(c12)CCC3'] | [['[5*]N1CC(O)CC1[13*]', '[14*]c1ncnc2sc3c(c12)CCC3', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']]] |
Nc1cc(Br)cn2cc(-c3ccncc3)nc12 | {
"ESOL (logS)": -3.769473200000001,
"LogP": 2.7410000000000005,
"Molecular Weight": 289.1360000000001,
"QED": 0.7490694395079008
} | C12H9BrN4 | ['[14*]c1cn2cc(Br)cc(N)c2n1', '[16*]c1ccncc1'] | [['[14*]c1cn2cc(Br)cc(N)c2n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(F)cc1NC(=O)c1ccc(-n2cc(C)cn2)cc1 | {
"ESOL (logS)": -6.742980200000001,
"LogP": 3.5807200000000012,
"Molecular Weight": 325.3430000000001,
"QED": 0.797495710183806
} | C18H16FN3O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cc(C)cn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN1CCN(C(=O)C2CC3CN(c4ncc(F)cn4)CC2O3)CC1 | {
"ESOL (logS)": -2.9929166000000014,
"LogP": -0.016599999999998838,
"Molecular Weight": 335.38300000000015,
"QED": 0.7572230269864864
} | C16H22FN5O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', '[14*]c1ncc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N1CC2CC([15*])C(C1)O2', '[14*]c1ncc(F)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']]] |
O=C(Cn1cncn1)N/N=C/c1ccccc1O | {
"ESOL (logS)": -3.8769204,
"LogP": 0.13399999999999979,
"Molecular Weight": 245.24200000000002,
"QED": 0.5913624790688312
} | C11H11N5O2 | ['[8*]CC(=O)N/N=C/c1ccccc1O', '[9*]n1cncn1'] | [['[8*]CC(=O)N/N=C/c1ccccc1O', '[9*]n1cncn1', ['8', '9']]] |
CCOC(=O)C=C1NC2(CCCC2)Cc2cc(OC)c(OC)cc21 | {
"ESOL (logS)": -6.390523400000001,
"LogP": 3.066300000000002,
"Molecular Weight": 331.41200000000003,
"QED": 0.6786638094260984
} | C19H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C1NC2(CCCC2)Cc2cc([16*])c([16*])cc21', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=C1NC2(CCCC2)Cc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[7*]=C1NC2(CCCC2)Cc2cc([16*])c([16*])cc21', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=C1NC2(CCCC2)Cc2cc([16*])c([16*])cc21', ['7', '7']]] |
CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 | {
"ESOL (logS)": -15.647867600000007,
"LogP": 6.814400000000008,
"Molecular Weight": 618.8380000000003,
"QED": 0.25457882576871343
} | C37H51FN4O3 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*][C@@H](C(=O)O)C(C)(C)C', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*][C@@H](C(=O)O)C(C)(C)C', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8... |
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1cn2ccsc2n1 | {
"ESOL (logS)": -7.748786800000001,
"LogP": 3.8462000000000023,
"Molecular Weight": 351.884,
"QED": 0.7101381828964449
} | C15H14ClN3OS2 | ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CC(NC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl | {
"ESOL (logS)": -8.185958600000001,
"LogP": 4.762300000000002,
"Molecular Weight": 459.3080000000001,
"QED": 0.49034546454669214
} | C22H17Cl2FN4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc2c(c1)CC(=O)N2', '[16*]c1c(Cl)ccc(F)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1c(Cl)ccc(F)c1Cl', ['8', '16']], ['[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc2c(c1)CC(=O)N2', ['16', '16']]] |
CCc1c(C)sc(NS(=O)(=O)c2ccccc2)c1C(=O)OC | {
"ESOL (logS)": -7.268497200000001,
"LogP": 3.2063200000000016,
"Molecular Weight": 339.4380000000001,
"QED": 0.849143059641702
} | C15H17NO4S2 | ['[8*]CC', '[14*]c1sc(C)c([16*])c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1sc(C)c([16*])c1[16*]', ['8', '16']]] |
O=S(=O)(C1CC1)N1Cc2nccn2CC(Cn2cncn2)C1 | {
"ESOL (logS)": -4.3990868,
"LogP": 0.09879999999999933,
"Molecular Weight": 322.39400000000006,
"QED": 0.79667625394066
} | C13H18N6O2S | ['[12*]S(=O)(=O)C1CC1', '[5*]N1Cc2nccn2CC([15*])C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[5*]N1Cc2nccn2CC([15*])C1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', ['8', '15']]] |
COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1 | {
"ESOL (logS)": -5.961768800000003,
"LogP": 3.7817000000000025,
"Molecular Weight": 438.9190000000003,
"QED": 0.6056256319979864
} | C22H23ClN6O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1Cc2cc(Cl)ccc2-n2c([14*])nnc2C1', '[5*]N1CCC([15*])CC1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1Cc2cc(Cl)ccc2-n2c([14*])nnc2C1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1Cc2cc(Cl)ccc2-n2c([14*])nnc2C1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CNC(=O)COc1cccc(NCc2cc[nH]n2)c1 | {
"ESOL (logS)": -6.1541993999999995,
"LogP": 1.1465999999999992,
"Molecular Weight": 260.297,
"QED": 0.7275897747022995
} | C13H16N4O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O | {
"ESOL (logS)": -19.956588600000003,
"LogP": -0.5954999999999897,
"Molecular Weight": 740.9279999999999,
"QED": 0.07231445702836135
} | C36H52N8O7S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(N)=O'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4'... |
CNC(=O)NCC(=O)N1CCOC(c2ccc(F)c(F)c2)C1 | {
"ESOL (logS)": -4.172515799999999,
"LogP": 0.7936999999999999,
"Molecular Weight": 313.30400000000003,
"QED": 0.8667637463482554
} | C14H17F2N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)c(F)c1', ['13', '16']]] |
C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12 | {
"ESOL (logS)": -9.925109400000006,
"LogP": -0.3427999999999931,
"Molecular Weight": 595.6570000000002,
"QED": 0.18290024883795733
} | C29H37N7O7 | ['[4*][C@@H](C)C(=O)NN(CC(N)=O)C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCC1', '[13*][C@H]1O[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(=O)NN(CC(N)=O)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]... |
O=C1NC(=O)c2ccc(-c3ccco3)c3cccc1c23 | {
"ESOL (logS)": -3.827704400000001,
"LogP": 2.9834000000000014,
"Molecular Weight": 263.252,
"QED": 0.6864712782964667
} | C16H9NO3 | ['[16*]c1ccc2c3c(cccc13)C(=O)NC2=O', '[14*]c1ccco1'] | [['[14*]c1ccco1', '[16*]c1ccc2c3c(cccc13)C(=O)NC2=O', ['14', '16']]] |
CCOc1ccnc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)n1 | {
"ESOL (logS)": -6.430042800000001,
"LogP": 1.8462999999999998,
"Molecular Weight": 342.3990000000001,
"QED": 0.8259777107141922
} | C18H22N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(C(C)NCC(O)c2ccccc2)c(C)s1 | {
"ESOL (logS)": -6.838519200000001,
"LogP": 3.144140000000002,
"Molecular Weight": 276.405,
"QED": 0.881550099848573
} | C15H20N2OS | ['[14*]c1nc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc(C)sc1C', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(OCC(=O)Nc2ccccc2NC(C)=O)cc1 | {
"ESOL (logS)": -7.918374800000001,
"LogP": 3.2249000000000017,
"Molecular Weight": 312.3690000000001,
"QED": 0.8603084257690657
} | C18H20N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', [... |
CC(C)NC(=O)c1nccc2c(Br)ccc(N)c12 | {
"ESOL (logS)": -4.6128608,
"LogP": 2.7177,
"Molecular Weight": 308.17900000000003,
"QED": 0.8382624337519919
} | C13H14BrN3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(Br)ccc(N)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(Br)ccc(N)c12', ['6', '14']]] |
CCOC(=O)N1CCN(C(=O)c2cc(C)nc3ccc(C)cc23)CC1 | {
"ESOL (logS)": -4.915290400000002,
"LogP": 2.7659400000000014,
"Molecular Weight": 341.4110000000002,
"QED": 0.8425261373078986
} | C19H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)nc2ccc(C)cc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccc(C)cc12', ['6', '16']]] |
COc1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3OC)ccc2F)cc1 | {
"ESOL (logS)": -10.305231800000001,
"LogP": 3.5737000000000023,
"Molecular Weight": 444.48400000000015,
"QED": 0.5540573176103697
} | C22H21FN2O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*... |
O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -9.921419000000006,
"LogP": 5.739500000000006,
"Molecular Weight": 520.5700000000003,
"QED": 0.21652485986704015
} | C29H20N4O4S | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1[N+](=O)[O-]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1[N+](=O)[O-]', ['13', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 | {
"ESOL (logS)": -8.029253200000001,
"LogP": 2.5069,
"Molecular Weight": 424.5010000000002,
"QED": 0.6830105654048173
} | C23H28N4O4 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', '[6*]C(N)=O', '[1*]C(=O)C=[7*]', '[7*]=CCC'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['6', '13']], ['[7*]=CC', '[1*]C(=O)C(=[7*])... |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)... | {
"ESOL (logS)": -48.74220380000001,
"LogP": -1.4038999999999622,
"Molecular Weight": 2289.7839999999987,
"QED": 0.012086705005160351
} | C107H157N25O25S3 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', [... |
O=C(NCC1CCC1)c1ccccc1C#CCCO | {
"ESOL (logS)": -5.360216599999999,
"LogP": 1.9503999999999997,
"Molecular Weight": 257.33299999999997,
"QED": 0.8099766380004161
} | C16H19NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[16*]c1ccccc1C#CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C#CCCO', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC(=O)OC(CCOP(N)(=O)N(CCCl)CCCl)OC(C)=O.O=S(=O)([O-])CCS.[Na+] | {
"ESOL (logS)": -10.875868000000004,
"LogP": -1.8427999999999956,
"Molecular Weight": 543.3600000000004,
"QED": 0.05099577552349071
} | C13H26Cl2N2NaO9PS2 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CCC([4*])[4*]', '[3*]OP(N)(=O)N(CCCl)CCCl', '[3*]O[3*]', '[1*]C(C)=O', 'O=S(=O)([O-])CCS', '[Na+]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC([4*])[4*]', ['3', '4']], ['[3*]OP(N)(=O)N(CCCl)CCCl', '[4*]CCC([4*])[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC([4*])[4*]', ['3', '4']]] |
CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(NCCc3ccc(Cl)cc3)n2)CC1 | {
"ESOL (logS)": -9.309762600000003,
"LogP": 3.273900000000002,
"Molecular Weight": 444.3880000000003,
"QED": 0.6818819304910695
} | C18H23Cl2N5O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2c(Cl)cccc2Cl)C1=O | {
"ESOL (logS)": -6.4106628000000025,
"LogP": 4.179500000000003,
"Molecular Weight": 428.31900000000013,
"QED": 0.6660898845790814
} | C22H19Cl2N3O2 | ['[8*]CC', '[10*]N1CC(=O)N2[C@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O'] | [['[8*]CC', '[10*]N1CC(=O)N2[C@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O', ['8', '10']]] |
O=C(NCCC(=O)N1CCOCC1)c1cc2n(n1)CCCO2 | {
"ESOL (logS)": -4.025604600000001,
"LogP": -0.35569999999999924,
"Molecular Weight": 308.33800000000014,
"QED": 0.8211317974870886
} | C14H20N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', '[14*]c1cc2n(n1)CCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2n(n1)CCCO2', ['6', '14']]] |
Cc1ccc(OCc2nc(CC(=O)Nc3ccccn3)cs2)cc1 | {
"ESOL (logS)": -8.2606376,
"LogP": 3.606720000000002,
"Molecular Weight": 339.42,
"QED": 0.7450387472408346
} | C18H17N3O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1ccc(C)c(OCCC(=O)NCCc2ccccn2)c1 | {
"ESOL (logS)": -8.3865244,
"LogP": 2.826240000000001,
"Molecular Weight": 298.38599999999997,
"QED": 0.8548933575250721
} | C18H22N2O2 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cccc(-c2nc3ccccc3n2CC(O)CO)c1 | {
"ESOL (logS)": -5.6444262,
"LogP": 2.3649199999999997,
"Molecular Weight": 282.343,
"QED": 0.7720827277152892
} | C17H18N2O2 | ['[16*]c1cccc(C)c1', '[9*]n1c([14*])nc2ccccc21', '[8*]CC(O)CO'] | [['[8*]CC(O)CO', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1cccc(C)c1', ['14', '16']]] |
COCC(=O)Nc1ccc(Oc2ccsc2C(=O)O)cc1 | {
"ESOL (logS)": -7.5022324000000005,
"LogP": 2.823500000000001,
"Molecular Weight": 307.327,
"QED": 0.8568906443668193
} | C14H13NO5S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1sccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1sccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1sccc1[16*]', ['6', '14']]] |
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](C(=O)O)O[C@@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[C@H](O)[C@H]4O)O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].... | {
"ESOL (logS)": -24.96860720000005,
"LogP": -22.883599999999927,
"Molecular Weight": 1701.496,
"QED": 0.008856053034487034
} | C51H80N6Na4O42S5 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '... |
CN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1 | {
"ESOL (logS)": -8.247224200000002,
"LogP": 3.059700000000001,
"Molecular Weight": 403.4860000000001,
"QED": 0.6821937912972686
} | C23H25N5O2 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[... |
OCc1c(-n2nnc3ccccc32)nc2sccn12 | {
"ESOL (logS)": -3.495951,
"LogP": 1.6219999999999997,
"Molecular Weight": 271.305,
"QED": 0.6013086449964846
} | C12H9N5OS | ['[8*]CO', '[14*]c1nc2sccn2c1[14*]', '[9*]n1nnc2ccccc21'] | [['[8*]CO', '[14*]c1nc2sccn2c1[14*]', ['8', '14']], ['[9*]n1nnc2ccccc21', '[14*]c1nc2sccn2c1[14*]', ['9', '14']]] |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(F)c1O)C(C)C)C(=O)O | {
"ESOL (logS)": -14.393926800000003,
"LogP": 2.6955,
"Molecular Weight": 519.6390000000004,
"QED": 0.2596714800874437
} | C26H34FN3O5S | ['[11*]SC', '[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']... |
Cn1cnnc1-c1ccc(NC(=O)C2CCOCC2)cc1 | {
"ESOL (logS)": -4.603013,
"LogP": 1.8471999999999997,
"Molecular Weight": 286.335,
"QED": 0.9345514019242853
} | C15H18N4O2 | ['[14*]c1nncn1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[14*]c1nncn1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1n[nH]c(C(=O)Nc2ccc3[nH]ncc3c2)n1 | {
"ESOL (logS)": -3.1421840000000003,
"LogP": 1.24172,
"Molecular Weight": 242.24200000000002,
"QED": 0.6290998111620053
} | C11H10N6O | ['[14*]c1nc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)n[nH]1', ['6', '14']]] |
CCC(CCO)NC(=O)Nc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -6.6530906000000005,
"LogP": 2.7616000000000005,
"Molecular Weight": 274.723,
"QED": 0.7730946709105337
} | C12H16ClFN2O2 | ['[4*]C(CC)CCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']]] |
CCOc1cc(NC(=O)C2CCN(C(=O)C(C)C)CC2)ccc1OC | {
"ESOL (logS)": -7.9543566000000006,
"LogP": 2.9270000000000014,
"Molecular Weight": 348.4430000000001,
"QED": 0.8581887821514695
} | C19H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([... |
CCc1ccc(CC)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1 | {
"ESOL (logS)": -9.312202800000001,
"LogP": 4.009800000000003,
"Molecular Weight": 327.42400000000004,
"QED": 0.8356513955885999
} | C20H25NO3 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8',... |
CC(C)(O)c1cn(CC2CCN(C3=NC=NC4=NC=NC43)CC2)nn1 | {
"ESOL (logS)": -3.8170703999999995,
"LogP": 0.46689999999999965,
"Molecular Weight": 342.4070000000001,
"QED": 0.8618431737147433
} | C16H22N8O | ['[8*]C(C)(C)O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[15*]C1CCN(C2=NC=NC3=NC=NC32)CC1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C(C)(C)O', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCN(C2=NC=NC3=NC=NC32)CC1', ['8', '15']]] |
Cc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1 | {
"ESOL (logS)": -4.055250000000001,
"LogP": 3.364020000000001,
"Molecular Weight": 261.277,
"QED": 0.6742070707729056
} | C13H8FNO2S | ['[14*]c1nc2sc(C)cc2c(=O)o1', '[16*]c1ccc(F)cc1'] | [['[14*]c1nc2sc(C)cc2c(=O)o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1 | {
"ESOL (logS)": -5.3881056,
"LogP": 2.9785000000000013,
"Molecular Weight": 287.363,
"QED": 0.9438616288462824
} | C16H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
CC1CCCN(C(=O)c2ccc(OCC3CCCO3)cc2)C1 | {
"ESOL (logS)": -6.446487400000002,
"LogP": 3.116500000000002,
"Molecular Weight": 303.40200000000004,
"QED": 0.8576257284071551
} | C18H25NO3 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1ccc(C)c(C(O)CN2CCN(c3nccs3)CC2)c1 | {
"ESOL (logS)": -6.020029800000001,
"LogP": 2.615540000000001,
"Molecular Weight": 317.4580000000001,
"QED": 0.9408198608293856
} | C17H23N3OS | ['[16*]c1cc(C)ccc1C', '[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[4*]CC([8*])O', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
COC(=O)C12OC(C(=O)OC)(C3C4CC(C5C(=O)N(CCNC(=O)c6cccc7cc8ccccc8nc67)C(=O)C45)C31)C1C3CC(C4C(=O)N(CCNc5c6ccccc6nc6ccccc56)C(=O)C34)C12 | {
"ESOL (logS)": -15.160869200000002,
"LogP": 4.765300000000004,
"Molecular Weight": 953.0209999999998,
"QED": 0.10819757163639056
} | C55H48N6O10 | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)C2C3CC(C2C1=O)C1C3C2([15*])OC1([15*])C1C3CC(C4C(=O)N([10*])C(=O)C34)C12', '[1*]C([6*])=O', '[3*]OC', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cc3ccccc3nc12', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)C2C3CC(C2C1=O)C1C3C2([1... |
CSc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.904739800000001,
"LogP": 3.228600000000002,
"Molecular Weight": 320.43899999999996,
"QED": 0.8035000018555343
} | C15H16N2O2S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O | {
"ESOL (logS)": -18.517012800000003,
"LogP": 1.183200000000008,
"Molecular Weight": 816.0639999999999,
"QED": 0.074059165893178
} | C38H57N9O7S2 | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]NC(C)=S', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[14*]c1c[nH]cn1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]'... |
Cc1cc(C)n(-c2ccc(CNC(=O)N3CCC(C)CC3)cn2)n1 | {
"ESOL (logS)": -5.540231600000001,
"LogP": 2.8256400000000017,
"Molecular Weight": 327.4320000000001,
"QED": 0.9426788508337177
} | C18H25N5O | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COc1ccc2c(Nc3ccc(/C(C)=N/OCCN4CCCCC4)cc3)c3ccoc3nc2c1 | {
"ESOL (logS)": -11.829695400000006,
"LogP": 5.959700000000006,
"Molecular Weight": 458.5620000000003,
"QED": 0.19953770011954494
} | C27H30N4O3 | ['[3*]OC', '[16*]c1ccc2c([16*])c3ccoc3nc2c1', '[5*]N[5*]', '[3*]O/N=C(\\C)c1ccc([16*])cc1', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O/N=C(\\C)c1ccc([16*])cc1', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])c3ccoc3nc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccoc3nc2c1', ['5', '16']], ['[5*]N[5*]', '[3*]O/N=C(\\C)c1ccc([16*])cc1', ['5', '16']]] |
Cc1nc(CNC(=O)CCc2c(C)nn(CCC#N)c2C)c(C)s1 | {
"ESOL (logS)": -8.423581200000001,
"LogP": 2.7359600000000004,
"Molecular Weight": 345.47200000000004,
"QED": 0.8361108037339812
} | C17H23N5OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', '[8*]CCC#N'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC#N', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
CCOc1ccc2nc(SCc3nccc(N)n3)[nH]c2c1 | {
"ESOL (logS)": -6.534967999999999,
"LogP": 2.626099999999999,
"Molecular Weight": 301.375,
"QED": 0.7040876245065864
} | C14H15N5OS | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nccc(N)n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nccc(N)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
CCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1cccc(Br)c1 | {
"ESOL (logS)": -25.70383559999999,
"LogP": 12.293399999999986,
"Molecular Weight": 1021.1279999999999,
"QED": 0.07995934326354263
} | C55H79BrN3O8P | ['[4*]CC', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1cccc(Br)c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C... |
CCCOc1ccc(-c2nc(C(C)=O)cs2)cc1OC | {
"ESOL (logS)": -8.156869400000001,
"LogP": 3.810100000000003,
"Molecular Weight": 291.372,
"QED": 0.7593066443330535
} | C15H17NO3S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[6*]C(C)=O', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1ccc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)cn1 | {
"ESOL (logS)": -6.247018400000001,
"LogP": 2.8523200000000006,
"Molecular Weight": 319.3640000000001,
"QED": 0.8040378666789535
} | C19H17N3O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1n[nH]c(N)c1C(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -3.6412054,
"LogP": 1.8308200000000001,
"Molecular Weight": 252.224,
"QED": 0.7619460648669604
} | C11H10F2N4O | ['[16*]c1c(C)n[nH]c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)n[nH]c1N', ['6', '16']]] |
C=CCNC(=O)CSc1ccc(-c2ccc(C)cc2)nn1 | {
"ESOL (logS)": -7.5994554,
"LogP": 2.8463200000000004,
"Molecular Weight": 299.399,
"QED": 0.6580667416712445
} | C16H17N3OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cc(CNC(=O)N(Cc2cccc(F)c2)C2CC2)ccn1 | {
"ESOL (logS)": -8.013330000000002,
"LogP": 3.103500000000002,
"Molecular Weight": 329.37500000000006,
"QED": 0.885855044741402
} | C18H20FN3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8'... |
Cc1ccc2nc(NC(=O)CCn3ccnc3)sc2c1 | {
"ESOL (logS)": -5.962344600000001,
"LogP": 2.830020000000001,
"Molecular Weight": 286.36,
"QED": 0.8019682672729128
} | C14H14N4OS | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
O=C(NCCO)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1 | {
"ESOL (logS)": -6.226738,
"LogP": -0.7456,
"Molecular Weight": 419.43000000000006,
"QED": 0.3435617506447273
} | C21H25NO8 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@... |
Cc1cccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)c1 | {
"ESOL (logS)": -6.751116200000002,
"LogP": 3.733600000000002,
"Molecular Weight": 332.4110000000002,
"QED": 0.7871734280315701
} | C19H20N6 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#N)nc21', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#N)nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[9*]n1cnc2c([14*])nc(C#N)nc21', '[15*]C1CCCC1', ['9', '15']]] |
CCn1nc(C)cc1C(=O)Nc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -5.8319656,
"LogP": 2.6663200000000007,
"Molecular Weight": 271.32,
"QED": 0.869415473740867
} | C15H17N3O2 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CNC(=O)CCNS(=O)(=O)c1ccc(F)c(C#N)c1 | {
"ESOL (logS)": -4.9832814,
"LogP": 0.11178000000000005,
"Molecular Weight": 285.3,
"QED": 0.8018073119680248
} | C11H12FN3O3S | ['[5*]NC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C#N)c1'] | [['[1*]C(=O)CC[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C#N)c1', ['5', '12']]] |
O=C(NCc1nc(C2CC2)no1)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.498048600000001,
"LogP": 3.2875000000000014,
"Molecular Weight": 326.278,
"QED": 0.903349490251091
} | C14H13F3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1C... |
Cc1cc(C)c2[nH]c(CN3CCN(C(=O)N(C)C)CC3)cc(=O)c2c1 | {
"ESOL (logS)": -4.403954800000001,
"LogP": 1.94414,
"Molecular Weight": 342.4430000000001,
"QED": 0.9073491347836561
} | C19H26N4O2 | ['[14*]c1cc(=O)c2cc(C)cc(C)c2[nH]1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc(C)cc(C)c2[nH]1', ['8', '14']]] |
CC(CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.589540200000002,
"LogP": 2.7296000000000014,
"Molecular Weight": 393.531,
"QED": 0.7249731809429324
} | C24H31N3O2 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCNC[C@@H]1[13*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N1CCNC[C@@H]1[13*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCNC[C@@H]1[13*]', ['6', '13']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1 | {
"ESOL (logS)": -6.849848000000001,
"LogP": 4.777680000000002,
"Molecular Weight": 340.308,
"QED": 0.7453762129897512
} | C18H11F3N4 | ['[16*]c1cccc(C#N)c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[16*]c1cccc(C#N)c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O | {
"ESOL (logS)": -10.090241200000001,
"LogP": 1.5078999999999991,
"Molecular Weight": 553.5910000000002,
"QED": 0.26798375884515174
} | C28H32FN5O6 | ['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(O)c1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['6', '14']], ... |
Cc1ccc(Cl)cc1-c1ccccc1C(=O)NCC1CCNCC1 | {
"ESOL (logS)": -7.210030600000004,
"LogP": 4.044820000000003,
"Molecular Weight": 342.87000000000023,
"QED": 0.8798522191874234
} | C20H23ClN2O | ['[16*]c1cc(Cl)ccc1C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[16*]c1cc(Cl)ccc1C', '[16*]c1ccccc1[16*]', ['16', '16']]] |
BC#N.BC#N.CN(C)CCCCCCCCCCCCCCN(C)C | {
"ESOL (logS)": -14.806723600000002,
"LogP": 2.9919600000000015,
"Molecular Weight": 362.22400000000016,
"QED": 0.33203754203535324
} | C20H44B2N4 | ['BC#N', 'BC#N', '[5*]N(C)C', '[4*]CCCCCCCCCCCCCC[4*]', '[5*]N(C)C'] | [['[4*]CCCCCCCCCCCCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCCCCCCCCCCCC[4*]', '[5*]N(C)C', ['4', '5']]] |
c1csc(-c2nc(N3CCCC3)ncc2-c2ccsc2)n1 | {
"ESOL (logS)": -6.088665800000001,
"LogP": 3.9288000000000025,
"Molecular Weight": 314.43899999999996,
"QED": 0.7343872140332838
} | C15H14N4S2 | ['[14*]c1nccs1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CCCC1', '[16*]c1ccsc1'] | [['[5*]N1CCCC1', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[14*]c1nccs1', '[14*]c1ncc([16*])c([14*])n1', ['14', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccsc1', ['16', '16']]] |
Cc1ccc(CN(C)C(=O)CSc2nncn2C2CC2)cc1 | {
"ESOL (logS)": -7.595301600000001,
"LogP": 2.6721200000000005,
"Molecular Weight": 316.4300000000001,
"QED": 0.7689322254968551
} | C16H20N4OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCC(C)(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 | {
"ESOL (logS)": -13.312872400000007,
"LogP": 6.019900000000006,
"Molecular Weight": 561.6670000000004,
"QED": 0.3657858184904269
} | C25H31F4N3O3S2 | ['[1*]C(=O)C([8*])(C)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])c([14*])n1', '[8*]C(F)(F)F', '[11*]S[11*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([8*])(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c([14*])n1', ['8', '14']], ['[1*]C(=O)C([8*])(C)CC', '[16*]c1ccc([16*])c(F)c1', ['8', '16'... |
Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2N)nc1 | {
"ESOL (logS)": -5.6214962,
"LogP": 3.2865200000000003,
"Molecular Weight": 304.35300000000007,
"QED": 0.7777398407090823
} | C18H16N4O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1CCCCC1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 | {
"ESOL (logS)": -6.2867822,
"LogP": 2.0395,
"Molecular Weight": 310.30600000000004,
"QED": 0.5057512565265435
} | C14H18N2O6 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
N#Cc1ccc(OC(=O)CCSc2ccccn2)c(Cl)c1 | {
"ESOL (logS)": -7.513989400000001,
"LogP": 3.694480000000002,
"Molecular Weight": 318.78499999999997,
"QED": 0.4776785216690905
} | C15H11ClN2O2S | ['[16*]c1ccc(C#N)cc1Cl', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COCCNC(=O)Cn1c(SC(F)F)nc2ccccc21 | {
"ESOL (logS)": -7.910707,
"LogP": 2.1136,
"Molecular Weight": 315.345,
"QED": 0.6279542599579726
} | C13H15F2N3O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[11*]SC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]SC(F)F', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CC[C@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O | {
"ESOL (logS)": -11.704017200000003,
"LogP": 3.6320000000000014,
"Molecular Weight": 566.1060000000002,
"QED": 0.3840292739202007
} | C29H36ClN7O3 | ['[1*]C(=O)[C@H]([8*])CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cnn(C)c1', '[10*]N1C/C(=N/N(C)C)NC[C@@H]([15*])C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)[C@H]([8*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)[C@H]([8*])CC', '[10*]N1C/C(=N/N(C)C)NC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C/C(=N/N(C)C)NC[C@@H]([15*])C1=O', ['8', '15']], ['[8*]C[... |
COc1ccccc1CC1=C(Nc2ccc(C3=NNC(=O)CC3C)cc2)CCCC1=O | {
"ESOL (logS)": -9.063265800000003,
"LogP": 4.217000000000003,
"Molecular Weight": 417.5090000000003,
"QED": 0.7376569618612964
} | C25H27N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC1=C(C[8*])C(=O)CCC1', '[16*]c1ccc(C2=NNC(=O)CC2C)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC1=C(C[8*])C(=O)CCC1', '[16*]c1ccc(C2=NNC(=O)CC2C)cc1', ['5', '16']], ['[5*]NC1=C(C[8*])C(=O)CCC1', '[16*]c1ccccc1[16*]', ['8', '16']]] |
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