B3DB_classification_index
string | compound_name
string | IUPAC_name
string | SMILES
string | CID
float64 | logBB
float64 | Y
int64 | Inchi
string | threshold
float64 | reference
string | group
string | comments
string | ClusterNo
int64 | MolCount
int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_3265
|
zinc1542594
|
7-[[(11s)-3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid
|
CN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
| 11,704,779
| null | 1
|
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3266
|
clotixamide
|
3-[4-[(3z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide
|
CNC(=O)CCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
| 10,026,342
| null | 1
|
InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)/b19-6-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3267
|
clothixamide
|
3-[4-[(3e)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide
|
CNC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1
| 5,887,853
| null | 1
|
InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)/b19-6+
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3273
|
chembl1372985
|
7-chloro-4-hydroxy-n-methyl-5-phenyl-1,4-benzodiazepin-2-amine
|
CNC1=CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
| 17,756,774
| null | 1
|
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-10,18,21H,1H3
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3274
|
zinc1704297
|
n-methyl-2-[(s)-(2-methylphenyl)-phenylmethoxy]ethanamine
|
CNCCO[C@@H](c1ccccc1)c1ccccc1C
| 36,690,649
| null | 1
|
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3277
|
fluoxetine
|
(3s)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
|
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1,548,968
| null | 1
|
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
| -1
|
R13|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_3278
|
duloxetine
|
(3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
|
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
| 60,835
| null | 1
|
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
| -1
|
R13|R6|R24|R34|
|
training
| null | 1
| 2,208
|
B3DB_classification_3279
|
(s)-tomoxetine
|
(3s)-n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
|
CNCC[C@H](Oc1ccccc1C)c1ccccc1
| 6,093,336
| null | 1
|
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1
| -1
|
R13|R24|R26|
|
training
| null | 1
| 2,208
|
B3DB_classification_3280
|
unii-d6w2avh65e
|
(3s)-3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine
|
CNCC[C@H](Oc1ccccc1OC)c1ccccc1
| 6,603,938
| null | 1
|
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3281
|
(+)-oxaprotiline
|
(2s)-1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol
|
CNC[C@@H](O)CC12CCC(c3ccccc31)c1ccccc12
| 156,410
| null | 1
|
InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/t14-,15?,20?/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3282
|
(s)-adrenaline
|
4-[(1s)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
|
CNC[C@@H](O)c1ccc(O)c(O)c1
| 247,704
| null | 0
|
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3283
|
unii-62o79nuo5m
|
[2-(2,2-dimethylpropanoyloxy)-4-[(1s)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
|
CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
| 969,492
| null | 0
|
InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/t13-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3284
|
unii-rb4xq0t71u component dqcawjlmfjkicg-gfccvegcsa-n
|
[3-[(1s)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
|
CNC[C@@H](O)c1cccc(OC(=O)C(C)(C)C)c1
| 76,970,908
| null | 0
|
InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3/t12-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3286
|
zinc486
|
(2s)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
|
CN[C@@H](C)C(=O)c1ccc(OC)cc1
| 51,371,469
| null | 0
|
InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3/t8-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3287
|
4-[(1s,2s)-1-hydroxy-2-(methylamino)propyl]phenol
|
4-[(1s,2s)-1-hydroxy-2-(methylamino)propyl]phenol
|
CN[C@@H](C)[C@@H](O)c1ccc(O)cc1
| 688,011
| null | 0
|
InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3302
|
nemonapride
|
n-[(2s,3s)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
|
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
| 9,952,220
| null | 1
|
InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1
| -1
|
R13|R6|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_3339
|
l-methylphenidate
|
methyl (2s)-2-phenyl-2-[(2s)-piperidin-2-yl]acetate
|
COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1
| 10,657,292
| null | 1
|
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3344
|
methyl (1s,2s,3s,5s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
|
methyl (1s,2s,3s,5s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
|
COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C
| 98,078,900
| null | 1
|
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13-,14-,15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3350
|
(s)-metomidate
|
methyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate
|
COC(=O)c1cncn1[C@@H](C)c1ccccc1
| 1,129,902
| null | 1
|
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3/t10-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3376
|
(s)-metoprolol
|
(2s)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
|
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
| 157,716
| null | 1
|
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3381
|
schembl547392
|
(2s)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
|
COC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
| 66,721,904
| null | 1
|
InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3405
|
cisapride
|
4-amino-5-chloro-n-[(3s,4s)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
|
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
| 6,604,902
| null | 1
|
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-/m0/s1
| -1
|
R13|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3430
|
mefeclorazine
|
1-(2-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
|
COc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1OC
| 3,064,105
| null | 1
|
InChI=1S/C20H25ClN2O2/c1-24-19-8-7-16(15-20(19)25-2)9-10-22-11-13-23(14-12-22)18-6-4-3-5-17(18)21/h3-8,15H,9-14H2,1-2H3
| -1
|
R13|R19|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3437
|
schembl7256803
|
2-methoxy-n-[[(2s)-1-methylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C
| 70,037,139
| null | 1
|
InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)/t10-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3438
|
unii-zl5471j6g6
|
n-[[(2s)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1Cc1ccc(F)cc1
| 76,968,492
| null | 1
|
InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)/t16-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3439
|
venlafaxine
|
1-[(1s)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
|
COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1
| 11,846,746
| null | 1
|
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3440
|
zinc22942024
|
(1s)-2-(4-benzhydrylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol
|
COc1ccc([C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
| 76,961,249
| null | 1
|
InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3/t24-/m1/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3442
|
dimeprozan
|
(3z)-3-(2-methoxyxanthen-9-ylidene)-n,n-dimethylpropan-1-amine
|
COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1O2
| 10,379,764
| null | 1
|
InChI=1S/C19H21NO2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3/b15-8-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3445
|
zinc2020011
|
2-methoxy-10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]phenothiazine
|
COc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2
| 53,298,655
| null | 1
|
InChI=1S/C21H26N2OS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3446
|
dextromepromazine
|
(2s)-3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
| 165,002
| null | 1
|
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3447
|
zinc1849669
|
1-[(2s)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol
|
COc1ccc2c(c1)N(C[C@@H](C)CN1CCC(O)CC1)c1ccccc1S2
| 86,309,214
| null | 1
|
InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3/t16-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3461
|
n-[(1s,5s)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide
|
n-[(1s,5s)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide
|
COc1cccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
| 98,103,550
| null | 1
|
InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t18-,19-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3475
| null | null |
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H](C2=O)C3(C)C)CC1
| null | null | 1
|
InChI=1S/C28H40N4O5/c1-27(2,3)32-25(35)21-23(33)31(24(34)22(26(32)36)28(21,4)5)14-10-9-13-29-15-17-30(18-16-29)19-11-7-8-12-20(19)37-6/h7-8,11-12,21-22H,9-10,13-18H2,1-6H3/t21-,22-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3476
|
(s)-anisopirol
|
(1s)-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol
|
COc1ccccc1N1CCN(CCC[C@H](O)c2ccc(F)cc2)CC1
| 76,956,443
| null | 1
|
InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3/t20-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3477
|
enciprazine
|
(2s)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
|
COc1ccccc1N1CCN(C[C@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1
| 29,919,954
| null | 1
|
InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/t17-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3479
|
(s)-methocarbamol
|
[(2s)-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
|
COc1ccccc1OC[C@H](O)COC(N)=O
| 688,483
| null | 1
|
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3480
|
schembl3030994
|
2,2-dichloro-n-[(1s,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
|
CS(=O)(=O)c1ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
| 68,486,516
| null | 1
|
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10+/m1/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3481
|
l-thiamphenicol
|
2,2-dichloro-n-[(1s,2s)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
|
CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1
| 146,678
| null | 1
|
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3485
|
thioridazine
|
10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanylphenothiazine
|
CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2
| 12,444,300
| null | 1
|
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
| -1
|
R13|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3486
|
2-methylsulfanyl-10-[2-[(3s)-piperidin-3-yl]ethyl]phenothiazine
|
2-methylsulfanyl-10-[2-[(3s)-piperidin-3-yl]ethyl]phenothiazine
|
CSc1ccc2c(c1)N(CC[C@@H]1CCCNC1)c1ccccc1S2
| 92,255,340
| null | 1
|
InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3/t15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3487
|
unii-x2r9qtf0ol component aqmnnxsldligii-aweznqclsa-n
|
(2s)-n,n,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine
|
CSc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
| 70,691,443
| null | 1
|
InChI=1S/C19H24N2S2/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3488
|
metitepine (methiothepin)
|
1-methyl-4-[(5s)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
|
CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
| 7,059,581
| null | 1
|
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3489
|
n,n-dimethylcathinone
|
(2s)-2-(dimethylamino)-1-phenylpropan-1-one
|
C[C@@H](C(=O)c1ccccc1)N(C)C
| 13,110,870
| null | 1
|
InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3490
|
alozafone
|
n-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[[(2s)-1-cyanopropan-2-yl]-methylamino]-n-methylacetamide
|
C[C@@H](CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F
| 76,972,180
| null | 1
|
InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3/t14-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3492
|
niaprazine
|
n-[(2s)-4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide
|
C[C@@H](CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1
| 76,956,129
| null | 1
|
InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/t16-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3493
|
zinc11616368
|
4-[(1s,2s)-1-hydroxy-2-[[(2s)-4-phenylbutan-2-yl]amino]propyl]phenol
|
C[C@H](N[C@@H](C)CCc1ccccc1)[C@@H](O)c1ccc(O)cc1
| 42,066,845
| null | 0
|
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/t14-,15-,19+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3494
|
trimipramine
|
(2s)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine
|
C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21
| 6,604,024
| null | 1
|
InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m0/s1
| -1
|
R13|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3495
|
zinc2038507
|
(2s)-3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
C[C@@H](CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
| 38,988,954
| null | 1
|
InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3496
|
zinc5320256
|
10-[(2s)-3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
|
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21
| 14,050,069
| null | 1
|
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3497
|
trifluomeprazine
|
(2s)-n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
|
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 76,968,642
| null | 1
|
InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3/t13-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3498
|
alimemazine
|
(2s)-n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
|
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21
| 6,604,496
| null | 1
|
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
| -1
|
R13|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3499
| null | null |
C[C@@H](CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1
| null | null | 0
|
InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/t15-,19?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3500
|
zinc671
|
6-[(2s)-2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one
|
C[C@@H](CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C
| 76,958,249
| null | 1
|
InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)/t12-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3501
|
chembl255025
|
2-[2-[4-[(2s)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol
|
C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
| 44,445,687
| null | 1
|
InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/t20-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3502
|
promethazine
|
(2s)-n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine
|
C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
| 667,687
| null | 1
|
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m0/s1
| -1
|
R13|R9|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3504
|
lopac-b-019
|
(2s)-n-benzyl-n-(2-chloroethyl)-1-phenoxypropan-2-amine
|
C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
| 6,603,727
| null | 0
|
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3505
|
unii-zd90k4jipz
|
[(2s)-1-phenoxypropan-2-yl]hydrazine
|
C[C@@H](COc1ccccc1)NN
| 76,971,559
| null | 1
|
InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3506
|
(s,s)-(+)-fenoterol
|
5-[(1s)-1-hydroxy-2-[[(2s)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
|
C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
| 688,469
| null | 0
|
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3507
|
dimethamphetamine
|
(2s)-n,n-dimethyl-1-phenylpropan-2-amine
|
C[C@@H](Cc1ccccc1)N(C)C
| 65,682
| null | 1
|
InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/t10-/m0/s1
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3508
|
benzphetamine (benzfetamine)
|
(2s)-n-benzyl-n-methyl-1-phenylpropan-2-amine
|
C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
| 5,311,017
| null | 1
|
InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3509
|
zinc31544969
|
(2s)-n-(furan-2-ylmethyl)-n-methyl-1-phenylpropan-2-amine
|
C[C@@H](Cc1ccccc1)N(C)Cc1ccco1
| 71,777,433
| null | 1
|
InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3510
|
zinc6021047
|
(2s)-1-phenyl-n-[2-(9h-thioxanthen-9-yl)ethyl]propan-2-amine
|
C[C@@H](Cc1ccccc1)NCCC1c2ccccc2Sc2ccccc21
| 76,961,363
| null | 1
|
InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3/t18-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3511
|
7amphetaminoethyltheophylline (fenetylline)
|
1,3-dimethyl-7-[2-[[(2s)-1-phenylpropan-2-yl]amino]ethyl]purine-2,6-dione
|
C[C@@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
| 25,322,826
| null | 1
|
InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3/t13-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3512
|
pheniprazine
|
[(2s)-1-phenylpropan-2-yl]hydrazine
|
C[C@@H](Cc1ccccc1)NN
| 55,279,383
| null | 1
|
InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3513
|
zinc2020042
|
n-[(2s)-1-phenylpropan-2-yl]hydroxylamine
|
C[C@@H](Cc1ccccc1)NO
| 92,004,557
| null | 0
|
InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3514
|
zinc26892706
|
(2s)-2-phenyl-2-[[(2s)-1-phenylpropan-2-yl]amino]acetonitrile
|
C[C@@H](Cc1ccccc1)N[C@H](C#N)c1ccccc1
| 34,174,383
| null | 1
|
InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3/t14-,17+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3515
| null | null |
C[C@@H](Cc1ccccc1)[N+](C)([O-])Cc1ccccc1
| null | null | 1
|
InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-,18?/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3517
|
1s-cis-3,3,5-trimethylcyclohexyl ester5-oxo-l-proline
|
[(1s,5s)-3,3,5-trimethylcyclohexyl] (2s)-5-oxopyrrolidine-2-carboxylate
|
C[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1
| 23,623,629
| null | 1
|
InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11+/m1/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3518
|
unii-mp04l9t248
|
(5s,6s)-5-methyl-6-phenylmorpholin-3-one
|
C[C@@H]1NC(=O)CO[C@H]1c1ccccc1
| 13,110,208
| null | 1
|
InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/t8-,11+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3520
|
schembl15159761
|
(2s,3s)-3-methyl-2-phenylmorpholine
|
C[C@@H]1NCCO[C@H]1c1ccccc1
| 12,314,141
| null | 1
|
InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3534
| null | null |
C[C@@H]1c2ccccc2N(C(N)=O)c2ccccc2[C@H]1C
| null | null | 1
|
InChI=1S/C17H18N2O/c1-11-12(2)14-8-4-6-10-16(14)19(17(18)20)15-9-5-3-7-13(11)15/h3-12H,1-2H3,(H2,18,20)/t11-,12-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3535
|
ketoprofen
|
(2s)-2-(3-benzoylphenyl)propanoic acid
|
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 667,550
| null | 1
|
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
| -1
|
R13|R9|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3538
|
alaproclate, (s)-
|
[1-(4-chlorophenyl)-2-methylpropan-2-yl] (2s)-2-aminopropanoate
|
C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
| 6,603,696
| null | 1
|
InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/t9-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3539
|
4-hydroxy-dextroamphetamine
|
4-[(2s)-2-aminopropyl]phenol
|
C[C@H](N)Cc1ccc(O)cc1
| 644,000
| null | 0
|
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3540
|
(1s,2r)-metaraminol
|
3-[(1s,2s)-2-amino-1-hydroxypropyl]phenol
|
C[C@H](N)[C@@H](O)c1cccc(O)c1
| 24,835,602
| null | 0
|
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3541
|
bupropion
|
(2s)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
|
C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 667,684
| null | 1
|
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1
| -1
|
R13|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3542
|
zinc1843140
|
7-[2-[[(1s,2s)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
|
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](O)c1ccccc1
| 56,840,928
| null | 1
|
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15+/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3543
|
unii-38m8s7hxew
|
[(1s)-1-phenylethyl]hydrazine
|
C[C@H](NN)c1ccccc1
| 12,319,532
| null | 1
|
InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3544
|
(s)-benmoxin
|
n'-[(1s)-1-phenylethyl]benzohydrazide
|
C[C@H](NNC(=O)c1ccccc1)c1ccccc1
| 10,220,393
| null | 1
|
InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/t12-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3550
|
unii-yv88341qw3
|
7-[(2s)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
|
C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
| 158,961
| null | 1
|
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3/t6-/m0/s1
| -1
|
R13|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3552
|
zinc6019931
|
(2s)-n'-hydroxy-2-naphthalen-1-yloxypropanimidamide
|
C[C@H](Oc1cccc2ccccc12)/C(N)=N\O
| 129,360,240
| null | 1
|
InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)/t9-/m0/s1
| -1
|
R13|R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3560
|
zinc19362656
|
9-[3-[(3s,5s)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
|
C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
| 6,093,332
| null | 1
|
InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3561
|
(2s)-oxazolam
|
(2s)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
|
C[C@H]1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1
| 101,609,257
| null | 1
|
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3562
| null | null |
C[C@H]1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
| null | null | 1
|
InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3592
|
zinc320
|
n,n-dimethyl-3-[(9s,10s)-10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine
|
C[C@H]1c2ccccc2[C@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21
| 124,300,186
| null | 1
|
InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3593
|
zinc469839159
|
[(1s,5s)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate
|
C[N+]1([O-])[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 98,047,639
| null | 1
|
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,15?,16+,18?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3599
|
19735-89-8
|
5-methyl-2-phenyl-1h-pyrazol-3-one
|
Cc1cc(=O)n(-c2ccccc2)[nH]1
| 70,335
| null | 1
|
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3604
|
94991-72-7
|
(2s)-1-(2,6-dimethylphenoxy)propan-2-amine
|
Cc1cccc(C)c1OC[C@H](C)N
| 185,376
| null | 1
|
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1
| -1
|
R13|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3607
|
chembl252319
|
(2s)-1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
|
Cc1cccc(OC[C@@H](O)CNC(C)C)c1
| 12,179,890
| null | 1
|
InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3609
| null | null |
Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)C[C@H]21
| null | null | 1
|
InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3610
| null | null |
Cc1cccc2c1Oc1ccccc1C1(O)CCNC[C@H]21
| null | null | 1
|
InChI=1S/C18H19NO2/c1-12-5-4-6-13-15-11-19-10-9-18(15,20)14-7-2-3-8-16(14)21-17(12)13/h2-8,15,19-20H,9-11H2,1H3/t15-,18?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3620
|
(s)-paliperidone
|
(9s)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@@H]2O
| 9,823,781
| null | 1
|
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3621
|
zinc21981359
|
(7s)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)C[C@@H](O)CC2
| 29,918,981
| null | 1
|
InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3/t17-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3623
|
zinc5116499
|
(4s)-8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@H]2O
| 40,507,403
| null | 1
|
InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3/t18-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3625
|
efetozole
|
2-methyl-1-[(1s)-1-phenylethyl]imidazole
|
Cc1nccn1[C@@H](C)c1ccccc1
| 76,960,080
| null | 1
|
InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3/t10-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3631
|
zinc5161502
|
(4s)-8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=N[C@H]2O
| 40,510,050
| null | 0
|
InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3/t17-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3642
|
difencloxazine
|
4-[2-[(s)-(4-chlorophenyl)-phenylmethoxy]ethyl]morpholine
|
Clc1ccc([C@@H](OCCN2CCOCC2)c2ccccc2)cc1
| 76,971,806
| null | 1
|
InChI=1S/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2/t19-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3643
|
zinc31477144
|
(3s)-3-[(e)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
|
Clc1ccc2c(c1)/C(=C/[C@H]1CN3CCC1CC3)c1ccccc1S2
| 76,964,001
| null | 1
|
InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+/t15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3644
|
nuclotixene
| null |
Clc1ccc2c(c1)/C(=C\[C@H]1CN3CCC1CC3)c1ccccc1S2
| null | null | 1
|
InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11-/t15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3646
|
zinc1566349
|
7-[2-[[(2s)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
|
Cn1c(=O)c2c(ncn2CCNC[C@@H](O)c2ccc(O)c(O)c2)n(C)c1=O
| 24,994,234
| null | 0
|
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3/t13-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
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