smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)o1 | {
"ESOL (logS)": -7.131739600000001,
"LogP": 2.7506200000000014,
"Molecular Weight": 342.39500000000004,
"QED": 0.8380948986364
} | C19H22N2O4 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CCN1C(=O)C(C)Oc2ccccc21'] | [['[1*]C(=O)CCN1C(=O)C(C)Oc2ccccc21', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
c1ccc(-n2nnnc2N2CCC(c3c[nH]c4ccccc34)CC2)cc1 | {
"ESOL (logS)": -6.0218044000000015,
"LogP": 3.5276000000000014,
"Molecular Weight": 344.42200000000014,
"QED": 0.6174988714534532
} | C20H20N6 | ['[16*]c1ccccc1', '[9*]n1nnnc1[14*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[5*]N1CCC([15*])CC1', '[9*]n1nnnc1[14*]', ['5', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
CCC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -11.014863600000002,
"LogP": 2.7763,
"Molecular Weight": 454.48300000000023,
"QED": 0.30738603365886163
} | C23H26N4O6 | ['[8*]CC([8*])CC', '[16*]c1coc2nc(N)cc(N)c12', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC([8*])CC', '[16*]c1coc2nc(N)cc(N)c12', ['8', '16']]] |
CCOC(=O)c1cn(CC(I)=C(I)I)c(Cl)c1Cl | {
"ESOL (logS)": -9.9127324,
"LogP": 5.445700000000002,
"Molecular Weight": 625.7969999999998,
"QED": 0.3296593052919497
} | C10H8Cl2I3NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(Cl)c1Cl', '[8*]CC(I)=C(I)I'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(Cl)c1Cl', ['6', '16']], ['[8*]CC(I)=C(I)I', '[9*]n1cc([16*])c(Cl)c1Cl', ['8', '9']]] |
C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1 | {
"ESOL (logS)": -10.038925800000005,
"LogP": 3.8883000000000028,
"Molecular Weight": 499.56400000000036,
"QED": 0.5092534872318065
} | C25H26FN3O5S | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(F)cc1', '[15*]C1(S(=O)(=O)c2ccc([16*])cc2)CCCC1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[6*]C(=O)O', '[15*]C1(S(=O)(=O)c2ccc([16*])cc2)CCCC1', ['6', '15']], ['[4*][C@@H]([8*])C', '[15*]C1(S(=O)(=O)c2ccc([16*])cc2)CCCC1', ['8', '16']], ['[14*]c1cc([14*])n(... |
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 | {
"ESOL (logS)": -9.307146800000002,
"LogP": 3.3525000000000027,
"Molecular Weight": 544.6890000000001,
"QED": 0.5623522082686478
} | C29H37FN2O5S | ['[5*]N1C[C@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O', '[4*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*][C@H](C)CO', '[5*]N1C[C@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O', ['8', '13']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2 | {
"ESOL (logS)": -5.764234200000003,
"LogP": 5.004300000000003,
"Molecular Weight": 370.2460000000002,
"QED": 0.7166478762924714
} | C19H16BrNO2 | ['[16*]c1cc2c(cc1Br)OCO2', '[13*]C1Nc2ccccc2C2C=CCC12'] | [['[13*]C1Nc2ccccc2C2C=CCC12', '[16*]c1cc2c(cc1Br)OCO2', ['13', '16']]] |
COCCN1CCN(Cc2ccccc2Br)CC1=O | {
"ESOL (logS)": -6.4667874,
"LogP": 1.7396999999999996,
"Molecular Weight": 327.2220000000001,
"QED": 0.825885707296927
} | C14H19BrN2O2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[4*]C[8*]', '[16*]c1ccccc1Br'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -9.872075200000001,
"LogP": 5.331020000000004,
"Molecular Weight": 413.47300000000007,
"QED": 0.4638050948561555
} | C26H23NO4 | ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCC(=O)O', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C([O-])c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 | {
"ESOL (logS)": -4.6994188,
"LogP": 2.495,
"Molecular Weight": 334.12399999999997,
"QED": 0.7828717734080296
} | C14H7BrFN2O2- | ['[6*]C(=O)[O-]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[16*]c1cc(F)cc(Br)c1'] | [['[6*]C(=O)[O-]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2[nH]1', '[16*]c1cc(F)cc(Br)c1', ['14', '16']]] |
CNC(=S)C1=CC(C)(C)Oc2ccc(OC)cc21 | {
"ESOL (logS)": -4.450576400000001,
"LogP": 2.796400000000001,
"Molecular Weight": 263.36199999999997,
"QED": 0.8311906228433614
} | C14H17NO2S | ['[16*]c1ccc2c(c1)C(C(=S)NC)=CC(C)(C)O2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(C(=S)NC)=CC(C)(C)O2', ['3', '16']]] |
CCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2NCCOC)c2cc(OC)c(OC)cc12 | {
"ESOL (logS)": -12.324446200000004,
"LogP": 4.313600000000004,
"Molecular Weight": 477.5610000000003,
"QED": 0.3287001739434334
} | C27H31N3O5 | ['[8*]CC', '[14*]c1[nH]c(=O)c([16*])c2cc([16*])c([16*])cc12', '[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2cc1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1[nH]c(=O)c([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1[nH]c(=O)c([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc... |
Cc1cc2ccccc2n1CCCNC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.499691800000002,
"LogP": 3.498520000000002,
"Molecular Weight": 336.3910000000001,
"QED": 0.7256825542757526
} | C20H20N2O3 | ['[9*]n1c(C)cc2ccccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
CCCNC(=O)CN1C(=O)COc2ccc(N)cc21 | {
"ESOL (logS)": -4.364293399999999,
"LogP": 0.5203999999999996,
"Molecular Weight": 263.29699999999997,
"QED": 0.7755690603889308
} | C13H17N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)COc2ccc(N)cc21'] | [['[1*]C(=O)CN1C(=O)COc2ccc(N)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCC1 | {
"ESOL (logS)": -7.773528200000002,
"LogP": 2.9591000000000003,
"Molecular Weight": 488.59600000000034,
"QED": 0.568425010031559
} | C26H32N8O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[10*]N1C[C@H]2CNC[C@H]2CC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', ['6', '14']], ['[9*]n1c([14*])cc2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']], ['[10*]N1C[C@H]2CNC[C@H]2CC... |
CN1CCN(Cc2cnc3n2CCN(C(=O)c2cnccn2)C3)CC1 | {
"ESOL (logS)": -3.762992800000001,
"LogP": 0.0765000000000009,
"Molecular Weight": 341.4190000000001,
"QED": 0.7872544503676083
} | C17H23N7O | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])cnc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1', ['8', '14']]] |
CNC(=O)CNC(=O)C1(c2cccc(C)c2)CCC1 | {
"ESOL (logS)": -4.955809,
"LogP": 1.2789200000000003,
"Molecular Weight": 260.337,
"QED": 0.8564771371610445
} | C15H20N2O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1cccc(C)c1', ['15', '16']]] |
CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1 | {
"ESOL (logS)": -3.4429238000000013,
"LogP": 0.8024000000000003,
"Molecular Weight": 335.3890000000002,
"QED": 0.7226874119715558
} | C14H17N5O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2cnc3[nH]ccc3c21'] | [['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[9*]n1c(=O)[nH]c2cnc3[nH]ccc3c21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1cccnc1 | {
"ESOL (logS)": -4.3262712,
"LogP": 0.3519999999999995,
"Molecular Weight": 274.276,
"QED": 0.7734849860028696
} | C14H14N2O4 | ['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@@H]2C=C[C@@H]1O2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@@H]2C=C[C@@H]1O2', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@@H]([15*])[C@@H]2C=C[C@@H]1O2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)... | {
"ESOL (logS)": -59.965011400000044,
"LogP": -6.003959999999879,
"Molecular Weight": 2902.5009999999943,
"QED": 0.007301897965940872
} | C134H193N35O30S4 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)NCC(=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)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[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]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
Nc1ccc([Se]C2=C([Se]c3ccc(N)cc3)C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -6.439102400000001,
"LogP": 1.5009999999999997,
"Molecular Weight": 498.30200000000025,
"QED": 0.4221057056727623
} | C22H16N2O2Se2 | ['Nc1ccc([Se]C2=C([Se]c3ccc(N)cc3)C(=O)c3ccccc3C2=O)cc1'] | [] |
COc1ccc2nc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1 | {
"ESOL (logS)": -10.381913200000003,
"LogP": 5.998200000000005,
"Molecular Weight": 438.5560000000001,
"QED": 0.3044840830601619
} | C26H22N4OS | ['[3*]OC', '[14*]c1ccc2cc([16*])ccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1'] | [['[3*]OC', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['... |
CCCn1c(=O)n(CCC(=O)N(C)CC(=O)N(C)C)c2ccccc21 | {
"ESOL (logS)": -7.5621832,
"LogP": 1.1497000000000006,
"Molecular Weight": 346.43100000000004,
"QED": 0.7552197290735572
} | C18H26N4O3 | ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
CCc1cc(C(=O)N(Cc2cccnc2)CC2CCCO2)sc1C | {
"ESOL (logS)": -8.5680276,
"LogP": 3.835320000000003,
"Molecular Weight": 344.4800000000001,
"QED": 0.7995561293020608
} | C19H24N2O2S | ['[8*]CC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1cc([16*])c(C)s1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc... |
CCCCNC(=O)Nc1ccnn1Cc1cccs1 | {
"ESOL (logS)": -7.4460972,
"LogP": 2.914500000000001,
"Molecular Weight": 278.381,
"QED": 0.7981595949330405
} | C13H18N4OS | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCOc1ccc(CNC(C)c2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -7.802380600000001,
"LogP": 3.2864400000000016,
"Molecular Weight": 287.407,
"QED": 0.8858628386895084
} | C17H25N3O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O | {
"ESOL (logS)": -5.9476096000000025,
"LogP": 2.602600000000003,
"Molecular Weight": 360.3180000000001,
"QED": 0.6495944582933125
} | C18H16O8 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1oc2cc([16*])c([16*])c(O)c2c(=O)c1O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c([16*])c(O)c2c(=O)c1O', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c([16*])c(O)c2c(=O)c1O', ['3', '16']], ['[14*]c1oc2cc([16*])c([16*])c(O)c2c(=O)c1O', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
O=C(CN1CCN(Cc2nc(-c3cccs3)no2)CC1)NC1CC1 | {
"ESOL (logS)": -6.658561800000001,
"LogP": 1.1942999999999997,
"Molecular Weight": 347.4440000000002,
"QED": 0.8461836270892975
} | C16H21N5O2S | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=C(NCc1noc2ccccc12)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.617197000000001,
"LogP": 2.8596000000000013,
"Molecular Weight": 336.3950000000001,
"QED": 0.7988229979714782
} | C19H20N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc2ccccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
Cn1cncc1CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 | {
"ESOL (logS)": -8.475832200000003,
"LogP": 3.0550000000000015,
"Molecular Weight": 451.4810000000002,
"QED": 0.48750139591331537
} | C23H23F2N7O | ['[14*]c1cncn1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccn2ncc([16*])c2n1', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccn2ncc([16*])c2n1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cncn1C', ['8', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F', ['13', '16'... |
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -23.3736964,
"LogP": -1.7365000000000028,
"Molecular Weight": 1037.047,
"QED": 0.034421828067930926
} | C44H64N10O19 | ['[1*]C(=O)N(CCC)NC([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5... | [['[1*]C(=O)N(CCC)NC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', ['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*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](... |
COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12 | {
"ESOL (logS)": -8.431839600000004,
"LogP": 4.423300000000003,
"Molecular Weight": 403.4130000000001,
"QED": 0.5336710816513027
} | C23H18FN3O3 | ['[3*]OC', '[9*]n1nc([14*])c2c(F)cc([16*])cc21', '[14*]c1ccccn1', '[16*]c1ccc([16*])cc1', '[15*][C@H]1C[C@@H]1[15*]', '[6*]C(=O)O'] | [['[3*]OC', '[9*]n1nc([14*])c2c(F)cc([16*])cc21', ['3', '14']], ['[6*]C(=O)O', '[15*][C@H]1C[C@@H]1[15*]', ['6', '15']], ['[9*]n1nc([14*])c2c(F)cc([16*])cc21', '[14*]c1ccccn1', ['9', '14']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[9*]n1nc([14*])c2c(F)cc([16*])cc21', '[16*]c1ccc([16*])cc1'... |
COc1ccc(F)c(NCC(C)(C)S(C)(=O)=O)c1 | {
"ESOL (logS)": -6.220861,
"LogP": 2.0694,
"Molecular Weight": 275.34499999999997,
"QED": 0.8934879858232311
} | C12H18FNO3S | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]CC(C)(C)S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]CC(C)(C)S(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
CC(=O)NC1=C(c2ccc3oc4ccccc4c3c2)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -6.197411400000004,
"LogP": 4.512400000000004,
"Molecular Weight": 381.3870000000001,
"QED": 0.5541426543391793
} | C24H15NO4 | ['[1*]C(C)=O', '[5*]NC1=C(c2ccc3oc4ccccc4c3c2)C(=O)c2ccccc2C1=O'] | [['[1*]C(C)=O', '[5*]NC1=C(c2ccc3oc4ccccc4c3c2)C(=O)c2ccccc2C1=O', ['1', '5']]] |
CCC(=O)Nc1ccc(NC(=O)NCC(C)Cn2cccn2)cc1 | {
"ESOL (logS)": -8.2946268,
"LogP": 2.689400000000001,
"Molecular Weight": 329.404,
"QED": 0.7295460513184956
} | C17H23N5O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC(C)C[8*]', '[9*]n1cccn1', ['8', ... |
c1ccc(-c2cnc(CN3CCOCC3C3CC3)o2)cc1 | {
"ESOL (logS)": -6.1590378,
"LogP": 2.952400000000001,
"Molecular Weight": 284.3589999999999,
"QED": 0.8649665949265548
} | C17H20N2O2 | ['[16*]c1ccccc1', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 | {
"ESOL (logS)": -6.477354400000006,
"LogP": 0.9357000000000073,
"Molecular Weight": 926.1070000000002,
"QED": 0.17529207534705477
} | C47H75NO17 | ['[15*][C@H]1/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([15*])C(C1)O2', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@H]1O[C@@H](C)[C@H](O)[C@@H](N)[C@H]1O'] | [['[3*]O[3*]', '[13*][C@H]1O[C@@H](C)[C@H](O)[C@@H](N)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([15*])C(C1)O2', ['3', '15']], ['[6*]C(=O)O', '[15*][C@H]1/C=C/C=C/C=C/C=C/CC/... |
CC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1 | {
"ESOL (logS)": -4.5401088000000005,
"LogP": 2.6493800000000007,
"Molecular Weight": 303.387,
"QED": 0.9236111126948306
} | C15H17N3O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c(S(C)(=O)=O)c1C#N'] | [['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c(S(C)(=O)=O)c1C#N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
OCCCSc1nc2c(n1-c1ccccc1)CCCC2 | {
"ESOL (logS)": -7.030307200000002,
"LogP": 3.225600000000002,
"Molecular Weight": 288.4160000000001,
"QED": 0.677876562108544
} | C16H20N2OS | ['[4*]CCCO', '[11*]S[11*]', '[9*]n1c([14*])nc2c1CCCC2', '[16*]c1ccccc1'] | [['[4*]CCCO', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2c1CCCC2', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c1CCCC2', ['11', '14']]] |
CC(=O)Nc1cccc(OC(=O)Cn2c(C)c(C)sc2=O)c1 | {
"ESOL (logS)": -5.6413972,
"LogP": 2.0906399999999996,
"Molecular Weight": 320.37,
"QED": 0.6910451033112814
} | C15H16N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
CC(=O)C(C)CSc1nnc(COc2ccc(Cl)cc2)n1C | {
"ESOL (logS)": -8.850818600000002,
"LogP": 3.364700000000002,
"Molecular Weight": 339.84800000000007,
"QED": 0.723807346392793
} | C15H18ClN3O2S | ['[4*]CC(C)C(C)=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[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*]CC(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
Cc1noc(C)c1CN1CC[C@H]2OCC[C@@]2(C(=O)N(C)C)C1 | {
"ESOL (logS)": -4.493046,
"LogP": 1.36064,
"Molecular Weight": 307.394,
"QED": 0.8437237947095947
} | C16H25N3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc(N2CCC(c3nc4ccccc4o3)CC2)n2nccc2n1 | {
"ESOL (logS)": -5.235688600000001,
"LogP": 3.562920000000002,
"Molecular Weight": 333.39500000000004,
"QED": 0.5611891081351681
} | C19H19N5O | ['[14*]c1cc(C)nc2ccnn12', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2o1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1cc(C)nc2ccnn12', ['5', '14']], ['[14*]c1nc2ccccc2o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cn1c(COc2ccc(Br)cc2F)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.8432404,
"LogP": 1.5645999999999998,
"Molecular Weight": 343.15200000000004,
"QED": 0.8501410377116262
} | C13H12BrFN2O3 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1F', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']]] |
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 | {
"ESOL (logS)": -6.176872200000002,
"LogP": -1.0917999999999979,
"Molecular Weight": 478.50100000000015,
"QED": 0.1411461849959923
} | C17H22N2O10S2 | ['[16*]c1cn(OC)c2ccccc12', '[8*]C/C(=N\\OS(=O)(=O)O)S[11*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C/C(=N\\OS(=O)(=O)O)S[11*]', '[16*]c1cn(OC)c2ccccc12', ['8', '16']], ['[8*]C/C(=N\\OS(=O)(=O)O)S[11*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['11', '13']]] |
COc1ccc(Nc2ncnc3ccc(NC(=S)Nc4ccc(Cl)cc4)cc23)cc1OC | {
"ESOL (logS)": -10.262316200000003,
"LogP": 5.8529000000000035,
"Molecular Weight": 465.9660000000002,
"QED": 0.30571880955316444
} | C23H20ClN5O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]... |
O=C1NC(c2cccnc2)Nc2nccnc21 | {
"ESOL (logS)": -1.9839983999999997,
"LogP": 0.7256999999999998,
"Molecular Weight": 227.22700000000003,
"QED": 0.7501738165627658
} | C11H9N5O | ['[13*]C1NC(=O)c2nccnc2N1', '[16*]c1cccnc1'] | [['[13*]C1NC(=O)c2nccnc2N1', '[16*]c1cccnc1', ['13', '16']]] |
CCOC(=O)CCNC(=O)Cn1c(C)c(C)sc1=O | {
"ESOL (logS)": -5.9688938,
"LogP": 0.5960399999999999,
"Molecular Weight": 286.353,
"QED": 0.7767064625991895
} | C12H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
C[C@H]1CCCCN1C(=O)Nc1noc2c1COc1ccccc1-2 | {
"ESOL (logS)": -4.486202400000002,
"LogP": 3.6403000000000025,
"Molecular Weight": 313.357,
"QED": 0.8724992219251314
} | C17H19N3O3 | ['[5*]N1CCCC[C@@H]1C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1noc2c1COc1ccccc1-2'] | [['[1*]C([1*])=O', '[5*]N1CCCC[C@@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1noc2c1COc1ccccc1-2', ['5', '14']]] |
O=C(NCCn1ccc(-c2ccncc2)n1)C1CC1 | {
"ESOL (logS)": -5.7260348,
"LogP": 1.4712999999999994,
"Molecular Weight": 256.309,
"QED": 0.8809354307733959
} | C14H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(CCc1nc(Cc2ccccc2)no1)Nc1ccccn1 | {
"ESOL (logS)": -7.4505352,
"LogP": 2.6267000000000005,
"Molecular Weight": 308.34100000000007,
"QED": 0.7567991656591834
} | C17H16N4O2 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1 | {
"ESOL (logS)": -9.961672600000004,
"LogP": 2.8691000000000013,
"Molecular Weight": 481.9580000000003,
"QED": 0.5569864051914778
} | C21H24ClN3O6S | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1c... |
N#Cc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 | {
"ESOL (logS)": -5.1710134,
"LogP": 2.1974799999999997,
"Molecular Weight": 342.3550000000001,
"QED": 0.7879787190518225
} | C16H11FN4O2S | ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nn(C)c(C)c1NC(=O)COc1ccccc1F | {
"ESOL (logS)": -5.571184,
"LogP": 2.1935399999999996,
"Molecular Weight": 277.299,
"QED": 0.9316869848762017
} | C14H16FN3O2 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']]] |
O=C(CCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O | {
"ESOL (logS)": -6.850768,
"LogP": 1.9820000000000007,
"Molecular Weight": 330.3400000000001,
"QED": 0.3148098187453063
} | C17H18N2O5 | ['[8*]CCCC(=O)N/N=C/c1ccc(O)c(O)c1O', '[16*]c1ccc(O)cc1'] | [['[8*]CCCC(=O)N/N=C/c1ccc(O)c(O)c1O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C(Nc1ccccc1N1CCCC1)C1CC=CC1 | {
"ESOL (logS)": -5.462008800000001,
"LogP": 3.1915000000000022,
"Molecular Weight": 256.34899999999993,
"QED": 0.8423106723581727
} | C16H20N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
Cc1cnc(NC(=O)COc2ccc(Cl)cc2Cl)s1 | {
"ESOL (logS)": -6.8153880000000004,
"LogP": 3.7758200000000013,
"Molecular Weight": 317.197,
"QED": 0.9335519312175209
} | C12H10Cl2N2O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
O=C(NCCOc1cccc(F)c1)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -7.088519400000001,
"LogP": 3.115800000000001,
"Molecular Weight": 298.317,
"QED": 0.7110973680262345
} | C17H15FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C(C)C)cn23)CC1 | {
"ESOL (logS)": -8.066646400000003,
"LogP": 4.490600000000004,
"Molecular Weight": 446.38200000000023,
"QED": 0.5928214206179653
} | C22H25Cl2N5O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cn2c([14*])c([14*])nc2cn1', '[16*]c1ccc(Cl)cc1Cl', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2c([14*])c([14*])nc2cn1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cn2c([14*])c([14*])nc2cn1', ['8', '14']], ['[14*]c1cn2c([14*])c([14*])nc2cn1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
C=CCOc1c(CN(C)CC(F)F)c(C)nn1C | {
"ESOL (logS)": -7.617498599999999,
"LogP": 1.9902199999999999,
"Molecular Weight": 259.3,
"QED": 0.7014972103001483
} | C12H19F2N3O | ['[4*]CC=C', '[3*]O[3*]', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC(F)F'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
CCCCCNC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.58672,
"LogP": 0.9438999999999999,
"Molecular Weight": 319.36500000000007,
"QED": 0.8014966876310446
} | C15H21N5O3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', ['5', '16']]] |
CN(C)CCc1cccc2cc(-c3nc(CCc4ccc(Cl)cc4)no3)[nH]c12 | {
"ESOL (logS)": -10.137595200000002,
"LogP": 4.760600000000004,
"Molecular Weight": 394.90600000000006,
"QED": 0.4905903016394655
} | C22H23ClN4O | ['[5*]N(C)C', '[4*]CC[8*]', '[14*]c1cc2cccc([16*])c2[nH]1', '[14*]c1noc([14*])n1', '[8*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cc2cccc([16*])c2[nH]1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1cc2cccc([16*])c2[nH]1', '[14*]c1noc([14*])n1', ['14', '14']]] |
COc1ccc2occ(-c3ccccc3)c2c1 | {
"ESOL (logS)": -5.1666978000000015,
"LogP": 4.108400000000002,
"Molecular Weight": 224.25900000000001,
"QED": 0.6532400271134869
} | C15H12O2 | ['[3*]OC', '[16*]c1ccc2occ([16*])c2c1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2occ([16*])c2c1', ['3', '16']], ['[16*]c1ccc2occ([16*])c2c1', '[16*]c1ccccc1', ['16', '16']]] |
CCSc1ccc(NC(=O)c2cnns2)cn1 | {
"ESOL (logS)": -5.4367382,
"LogP": 2.2973999999999997,
"Molecular Weight": 266.351,
"QED": 0.8599497278169924
} | C10H10N4OS2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
Cc1ccc(C2C(Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1 | {
"ESOL (logS)": -6.716886200000001,
"LogP": 1.8706199999999997,
"Molecular Weight": 396.8380000000001,
"QED": 0.5246368590934617
} | C19H17ClN6O2 | ['[16*]c1ccc(C)cc1', '[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@]1(C)CCCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1 | {
"ESOL (logS)": -6.518311200000002,
"LogP": 2.9471200000000017,
"Molecular Weight": 353.48800000000017,
"QED": 0.8733760934590039
} | C17H27N3O3S | ['[8*]CC', '[5*]N1CCC[C@]([15*])(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1C', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N1CCC[C@]([15*])(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1C', ['5', '16']], ['[8*]CC', '[5*]N1CCC[C@]([15*])(C)C1', ['8', '15']]] |
N#Cc1ncn(Cc2nnc(-c3cccc(Cl)c3)o2)c1C#N | {
"ESOL (logS)": -5.0226056,
"LogP": 2.3781600000000003,
"Molecular Weight": 310.70400000000006,
"QED": 0.7351450650077302
} | C14H7ClN6O | ['[9*]n1cnc(C#N)c1C#N', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CN(CCOc1ccc(Br)cc1)CC(O)c1ccccc1 | {
"ESOL (logS)": -9.128366200000002,
"LogP": 3.4933000000000023,
"Molecular Weight": 350.25600000000003,
"QED": 0.829802189382674
} | C17H20BrNO2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1nc(-c2cccc3[nH]ccc23)no1)N1CCCCC1 | {
"ESOL (logS)": -4.618966000000002,
"LogP": 2.844000000000001,
"Molecular Weight": 296.3300000000001,
"QED": 0.7887070331447243
} | C16H16N4O2 | ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[16*]c1cccc2[nH]ccc12', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2[nH]ccc12', ['14', '16']]] |
COc1cc(Cl)c2c(c1)[C@@H](Br)CC2(C)C | {
"ESOL (logS)": -5.123037000000003,
"LogP": 4.465900000000003,
"Molecular Weight": 289.6000000000001,
"QED": 0.6933468677652819
} | C12H14BrClO | ['[3*]OC', '[16*]c1cc(Cl)c2c(c1)[C@@H](Br)CC2(C)C'] | [['[3*]OC', '[16*]c1cc(Cl)c2c(c1)[C@@H](Br)CC2(C)C', ['3', '16']]] |
CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(C(=O)C4CCC4)CC3)c2)cc1 | {
"ESOL (logS)": -12.841388400000003,
"LogP": 5.117200000000005,
"Molecular Weight": 566.7020000000002,
"QED": 0.37580461624861244
} | C34H38N4O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c... |
COc1cccc(CC(=O)Nc2cccc3nc(C)ccc23)c1 | {
"ESOL (logS)": -6.787265600000001,
"LogP": 3.7330200000000024,
"Molecular Weight": 306.365,
"QED": 0.7987271354838384
} | C19H18N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc2nc(C)ccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2nc(C)ccc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(CCO)C(=O)c1ccc(-c2nc(C)no2)cc1 | {
"ESOL (logS)": -5.7955442,
"LogP": 1.4994199999999998,
"Molecular Weight": 275.308,
"QED": 0.8941177989545323
} | C14H17N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc(C)no1'] | [['[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*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)no1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCC(C)Nc1ccc(C(=O)NC(C)C)cc1 | {
"ESOL (logS)": -6.9332284,
"LogP": 2.2716000000000003,
"Molecular Weight": 250.342,
"QED": 0.8140136657226641
} | C14H22N2O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1nc(C)ncc1C(=O)NCCCOc1ccccc1F | {
"ESOL (logS)": -8.349471399999999,
"LogP": 2.6854200000000006,
"Molecular Weight": 317.364,
"QED": 0.7975365786735462
} | C17H20FN3O2 | ['[8*]CC', '[14*]c1nc(C)ncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nc(C)ncc1[16*]', ['8', '14']]] |
COc1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]12 | {
"ESOL (logS)": -6.519493800000002,
"LogP": 4.4299000000000035,
"Molecular Weight": 322.36400000000003,
"QED": 0.5156237198633461
} | C19H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[13*][C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[13*][C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]12', '[16*]c1ccccc1[16*]', ['13', '16']]] |
OC1CCN(c2ccc(-c3cc(Cl)ccc3Cl)nn2)CC1 | {
"ESOL (logS)": -5.149353200000002,
"LogP": 3.411500000000002,
"Molecular Weight": 324.21100000000007,
"QED": 0.9196193132420847
} | C15H15Cl2N3O | ['[5*]N1CCC(O)CC1', '[14*]c1ccc([14*])nn1', '[16*]c1cc(Cl)ccc1Cl'] | [['[5*]N1CCC(O)CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1cc(Cl)ccc1Cl', ['14', '16']]] |
CCCCOc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1 | {
"ESOL (logS)": -8.565038800000002,
"LogP": 3.925900000000003,
"Molecular Weight": 345.439,
"QED": 0.626678378280642
} | C20H27NO4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']]] |
COc1cccc(-c2cc(C3(C(=O)N4CCNC(=O)C4)CC3)no2)c1 | {
"ESOL (logS)": -5.3648014,
"LogP": 1.3401999999999994,
"Molecular Weight": 341.36700000000013,
"QED": 0.9070822265922244
} | C18H19N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cl.NCCc1cnc(S)n1[C@H]1COc2ccc([N+](=O)[O-])cc2C1 | {
"ESOL (logS)": -5.791273,
"LogP": 2.1792,
"Molecular Weight": 356.83500000000015,
"QED": 0.49696366437707595
} | C14H17ClN4O3S | ['Cl', '[8*]CCN', '[9*]n1c([14*])cnc1S', '[15*][C@H]1COc2ccc([N+](=O)[O-])cc2C1'] | [['[8*]CCN', '[9*]n1c([14*])cnc1S', ['8', '14']], ['[9*]n1c([14*])cnc1S', '[15*][C@H]1COc2ccc([N+](=O)[O-])cc2C1', ['9', '15']]] |
Cc1ccn2c(=O)c(C(=O)Nc3nnc(C(C)C)s3)cnc2c1 | {
"ESOL (logS)": -4.9791626,
"LogP": 2.2301200000000003,
"Molecular Weight": 329.38500000000005,
"QED": 0.7956937600241545
} | C15H15N5O2S | ['[16*]c1cnc2cc(C)ccn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(C)ccn2c1=O', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1ccc(NC(=O)NCCCn2cccn2)c(Br)c1 | {
"ESOL (logS)": -7.295236800000001,
"LogP": 3.165820000000002,
"Molecular Weight": 337.221,
"QED": 0.8236328278714651
} | C14H17BrN4O | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1ccc(C(C)NC(=O)c2ccc(S(=O)C(C)C)cc2)cc1F | {
"ESOL (logS)": -8.105126600000004,
"LogP": 4.1411200000000035,
"Molecular Weight": 347.4550000000001,
"QED": 0.8833885782305264
} | C19H22FNO2S | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(=O)C(C)C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)C(C)C)cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CC(C)n1nc(C(=O)N2CCN(c3ccccc3)CC2)ccc1=O | {
"ESOL (logS)": -4.879238000000001,
"LogP": 1.7866,
"Molecular Weight": 326.40000000000015,
"QED": 0.8626974642652948
} | C18H22N4O2 | ['[8*]C(C)C', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 | {
"ESOL (logS)": -6.193766400000001,
"LogP": 3.6400200000000016,
"Molecular Weight": 328.7990000000001,
"QED": 0.9347741795107232
} | C18H17ClN2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Cc1ccc(CCNC(=O)N2CCOCC2c2nc(C)cs2)cc1 | {
"ESOL (logS)": -6.5557918000000015,
"LogP": 3.0855400000000017,
"Molecular Weight": 345.468,
"QED": 0.9263680160977903
} | C18H23N3O2S | ['[16*]c1ccc(C)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[14*]c1nc(C)cs1', ['13', '14']]] |
Clc1cc(Cl)c(Cn2cc(CCCOc3cccc4cccnc34)nn2)c(Cl)c1 | {
"ESOL (logS)": -11.149300600000004,
"LogP": 5.8464000000000045,
"Molecular Weight": 447.75300000000004,
"QED": 0.3336241677248343
} | C21H17Cl3N4O | ['[16*]c1c(Cl)cc(Cl)cc1Cl', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['8', '16']]] |
COCC[C@@H](C)C(=O)N[C@@H]1CCC[NH+](Cc2c(F)cccc2F)C1 | {
"ESOL (logS)": -7.692383399999999,
"LogP": 1.3008999999999995,
"Molecular Weight": 341.422,
"QED": 0.7851144600800413
} | C18H27F2N2O2+ | ['[3*]OC', '[1*]C(=O)[C@H](C)CC[4*]', '[5*]N[5*]', '[5*][NH+]1CCC[C@@H]([15*])C1', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)[C@H](C)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](C)CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O | {
"ESOL (logS)": -11.872931000000003,
"LogP": 5.680800000000005,
"Molecular Weight": 472.5850000000002,
"QED": 0.3929559877116327
} | C29H32N2O4 | ['[8*]C[C@H](C)C(=O)O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[C@H](C)C(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(... |
COc1ccc(C(=O)N(C)CCOc2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -7.3873847999999995,
"LogP": 2.2896,
"Molecular Weight": 321.764,
"QED": 0.8164620747138869
} | C15H16ClN3O3 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']]] |
CN1C(=O)C(=CNc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)N(C)C1=O | {
"ESOL (logS)": -4.4112414000000015,
"LogP": 1.8081999999999998,
"Molecular Weight": 389.3670000000002,
"QED": 0.5295596435174319
} | C21H15N3O5 | ['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1cccc2c1C(=O)c1ccccc1C2=O'] | [['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1cccc2c1C(=O)c1ccccc1C2=O', ['5', '16']]] |
CC(=O)NCCOc1cccc2ccc(=O)n(C)c12 | {
"ESOL (logS)": -4.7474586,
"LogP": 1.0533999999999997,
"Molecular Weight": 260.293,
"QED": 0.8359508958252975
} | C14H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc2ccc(=O)n(C)c12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccc(=O)n(C)c12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 | {
"ESOL (logS)": -8.462957400000004,
"LogP": 4.290720000000003,
"Molecular Weight": 432.5490000000003,
"QED": 0.6061790691727884
} | C24H24N4O2S | ['[14*]c1nc2c(C)cc(C)cc2cc1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2c(C)cc(C)cc2cc1C#N', ['11', '14']]] |
Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)cc4)CC3)cccc2n1 | {
"ESOL (logS)": -7.834360000000003,
"LogP": 3.7386000000000026,
"Molecular Weight": 397.9100000000001,
"QED": 0.6811232579675165
} | C21H24ClN5O | ['[16*]c1cccc2nc(N)nc(N)c12', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2nc(N)nc(N)c12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.CS(=O)(=O)[O-] | {
"ESOL (logS)": -19.600798600000005,
"LogP": 6.625500000000007,
"Molecular Weight": 678.8280000000001,
"QED": 0.07246656210290464
} | C38H47O7PS | ['COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O', 'CS(=O)(=O)[O-]'] | [] |
Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc4ccccc34)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1 | {
"ESOL (logS)": -8.674644000000004,
"LogP": 5.319520000000004,
"Molecular Weight": 449.57200000000023,
"QED": 0.5849802846672898
} | C26H27NO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc2ccccc12', '[8*]C(C)(C)C'] | [['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]C(C)(C)C', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', ['8', '13']], ['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc2ccccc12', ['13', '16']]] |
Cc1cc(C)n2nc(C(=O)N(C)CC(C)O)nc2n1 | {
"ESOL (logS)": -3.352648399999999,
"LogP": 0.1939399999999996,
"Molecular Weight": 263.301,
"QED": 0.8545220416340357
} | C12H17N5O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']]] |
CCC(NC(=O)/C=C/c1cccc(Br)c1)c1ccccc1 | {
"ESOL (logS)": -8.522136400000003,
"LogP": 4.729800000000004,
"Molecular Weight": 344.252,
"QED": 0.78087360611894
} | C18H18BrNO | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Br)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Br)c1', ['7', '7']], ['[4*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2 | {
"ESOL (logS)": -7.011761600000002,
"LogP": 4.420100000000002,
"Molecular Weight": 413.403,
"QED": 0.6915293410537925
} | C21H18F3N5O | ['[5*]N(C)C', '[16*]c1cccc(C2=Nc3cc([16*])c([16*])cc3NC(=O)C2)c1', '[8*]C(F)(F)F', '[9*]n1ccnc1'] | [['[5*]N(C)C', '[16*]c1cccc(C2=Nc3cc([16*])c([16*])cc3NC(=O)C2)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(C2=Nc3cc([16*])c([16*])cc3NC(=O)C2)c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1cccc(C2=Nc3cc([16*])c([16*])cc3NC(=O)C2)c1', ['9', '16']]] |
Cc1ccc(-c2nnc(SCC(=O)N(C)C)n2C)cc1Cl | {
"ESOL (logS)": -6.1372480000000005,
"LogP": 2.624220000000001,
"Molecular Weight": 324.837,
"QED": 0.8112442657417361
} | C14H17ClN4OS | ['[16*]c1ccc(C)c(Cl)c1', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(C)c(Cl)c1', ['14', '16']]] |
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