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_5447
|
sulfacetamide
|
n-(4-aminophenyl)sulfonylacetamide
|
CC(=O)NS(=O)(=O)c1ccc(N)cc1
| 5,320
| null | 0
|
InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
| null |
R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5455
|
levobunolol
|
5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2h-naphthalen-1-one
|
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
| 39,468
| null | 1
|
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
| null |
R15|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5456
|
timolol
|
(2s)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
|
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
| 33,624
| null | 1
|
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
| null |
R15|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5457
|
dexpanthenol
|
(2r)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide
|
CC(C)(CO)[C@@H](O)C(=O)NCCCO
| 131,204
| null | 0
|
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5467
|
isoetharine
|
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
|
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
| 3,762
| null | 0
|
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5469
|
ibutilide
|
n-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
|
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
| 60,753
| null | 0
|
InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5472
|
bupivacaine
|
1-butyl-n-(2,6-dimethylphenyl)piperidine-2-carboxamide
|
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
| 2,474
| null | 0
|
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5473
|
dibucaine
|
2-butoxy-n-[2-(diethylamino)ethyl]quinoline-4-carboxamide
|
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
| 3,025
| null | 0
|
InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
| null |
R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5477
|
perindopril
|
(2s,3as,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
|
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
| 107,807
| null | 0
|
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
| null |
R15|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_5483
|
moexipril
|
(3s)-2-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
| 91,270
| null | 0
|
InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5484
|
quinapril
|
(3s)-2-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
| 54,892
| null | 0
|
InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5485
|
ramipril
|
(2s,3as,6as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]pyrrole-2-carboxylic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
| 5,362,129
| null | 0
|
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5486
|
trandolapril
|
(2s,3ar,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
| 5,484,727
| null | 0
|
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5487
|
benazepril
|
2-[(3s)-3-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
| 5,362,124
| null | 0
|
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5490
|
tamsulosin
|
5-[(2r)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
|
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
| 129,211
| null | 0
|
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5497
|
olopatadine
|
2-[(11z)-11-[3-(dimethylamino)propylidene]-6h-benzo[c][1]benzoxepin-2-yl]acetic acid
|
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
| 5,281,071
| null | 0
|
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5498
|
cyclopentolate
|
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate
|
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
| 2,905
| null | 0
|
InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5499
|
naftifine
|
(e)-n-methyl-n-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine
|
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
| 47,641
| null | 0
|
InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5501
|
clemastine
|
(2r)-2-[2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
|
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
| 26,987
| null | 1
|
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
| null |
R15|R23|R26|R34|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_5502
|
phenylephrine
|
3-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenol
|
CNC[C@H](O)c1cccc(O)c1
| 6,041
| null | 1
|
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5515
|
trimethobenzamide
|
n-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide
|
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
| 5,577
| null | 1
|
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
| null |
R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5517
|
formoterol
|
n-[2-hydroxy-5-[(1r)-1-hydroxy-2-[[(2r)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
|
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
| 3,083,544
| null | 1
|
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5522
|
captopril
|
(2s)-1-[(2s)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
|
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
| 44,093
| null | 0
|
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
| null |
R15|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_5524
|
metyrosine
|
(2s)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
|
C[C@](N)(Cc1ccc(O)cc1)C(=O)O
| 441,350
| null | 0
|
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5527
|
succinylcholine
|
trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride
|
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
| 5,314
| null | 0
|
InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
| null |
R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5533
|
meperidide
|
1-(4-fluorophenyl)-4-[4-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
|
Cc1cccc(C2(C(=O)N3CCCC3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
| 3,034,126
| null | 1
|
InChI=1S/C27H33FN2O2/c1-21-6-4-7-23(20-21)27(26(32)30-16-2-3-17-30)13-18-29(19-14-27)15-5-8-25(31)22-9-11-24(28)12-10-22/h4,6-7,9-12,20H,2-3,5,8,13-19H2,1H3
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5545
|
lisinopril
|
(2s)-1-[(2s)-6-amino-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
|
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
| 5,362,119
| null | 0
|
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5546
|
levothyroxine
|
(2s)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
|
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
| 5,819
| null | 0
|
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5547
|
liothyronine
|
(2s)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
|
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
| 5,920
| null | 0
|
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5548
|
fludarabinephosphate
|
5-amino-3-bromo-2-nitrobenzoic acid
|
Nc1cc(Br)c([N+](=O)[O-])c(C(=O)O)c1
| 5,300,213
| null | 0
|
InChI=1S/C7H5BrN2O4/c8-5-2-3(9)1-4(7(11)12)6(5)10(13)14/h1-2H,9H2,(H,11,12)
| null |
R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5552
|
dolasetron
|
[(3s,7r)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1h-indole-3-carboxylate
|
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
| 3,033,818
| null | 1
|
InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?
| null |
R15|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5558
|
salmeterol
|
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
|
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
| 5,152
| null | 0
|
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
| null |
R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5607
|
2-acetamido-2-deoxyglucose
|
n-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
|
CC(=O)NC(C=O)C(O)C(O)C(O)CO
| 343,911
| null | 0
|
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5612
|
methacholine
|
2-acetyloxypropyl(trimethyl)azanium
|
CC(=O)OC(C)C[N+](C)(C)C
| 1,993
| null | 0
|
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5620
|
roxatidine acetate
|
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
|
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
| 5,105
| null | 0
|
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5647
|
lisdexamfetamine
|
2,6-diamino-n-(1-phenylpropan-2-yl)hexanamide
|
CC(Cc1ccccc1)NC(=O)C(N)CCCCN
| 21,954,928
| null | 1
|
InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5670
|
nicotinoyl cyclandelate
|
[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] pyridine-3-carboxylate
|
CC1CC(OC(=O)C(OC(=O)c2cccnc2)c2ccccc2)CC(C)(C)C1
| 172,291
| null | 0
|
InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5683
|
procaterol
|
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1h-quinolin-2-one
|
CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
| 4,916
| null | 0
|
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5684
|
3-(1-(dimethylamino)-2-methylpentan-3-yl)phenol
|
3-[1-(dimethylamino)-2-methylpentan-3-yl]phenol
|
CCC(c1cccc(O)c1)C(C)CN(C)C
| 6,433,091
| null | 1
|
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5690
|
carisoprodol
|
[2-(carbamoyloxymethyl)-2-methylpentyl] n-propan-2-ylcarbamate
|
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
| 2,576
| null | 1
|
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
| null |
R23|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_5703
|
1-docosanol
|
docosan-1-ol
|
CCCCCCCCCCCCCCCCCCCCCCO
| 12,620
| null | 0
|
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5704
|
1-hexadecanol
|
hexadecan-1-ol
|
CCCCCCCCCCCCCCCCO
| 2,682
| null | 0
|
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5705
|
thonzonium
|
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
|
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
| 5,456
| null | 0
|
InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5706
|
sodium tetradecyl sulfate
|
tetradecyl hydrogen sulfate
|
CCCCCCCCCCCCCCOS(=O)(=O)O
| 5,248
| null | 0
|
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5710
|
pentyl nitrite
|
pentyl nitrite
|
CCCCCON=O
| 10,026
| null | 0
|
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5713
|
oxybuprocaine
|
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
|
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
| 4,633
| null | 0
|
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5726
|
clomiphene
|
2-[4-[(e)-2-chloro-1,2-diphenylethenyl]phenoxy]-n,n-diethylethanamine
|
CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
| 1,548,953
| null | 0
|
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5737
|
schembl20840151
|
2-[2,3-dihydro-1h-inden-2-yl-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
| 2,976
| null | 0
|
InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5738
|
schembl683273
|
3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O
| 3,693
| null | 0
|
InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5739
|
temocapril
|
2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
|
CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
| 5,393
| null | 0
|
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5744
|
schembl8923875
|
[4-[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
|
CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC
| 3,142
| null | 0
|
InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5745
|
suplatast
|
[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
|
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1
| 71,774
| null | 0
|
InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5746
|
bilastine
|
2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid
|
CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
| 185,460
| null | 0
|
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5752
|
(r)-5-(2-(5,6-diethyl-2,3-dihydro-1h-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1h)-one
|
5-[2-[(5,6-diethyl-2,3-dihydro-1h-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1h-quinolin-2-one
|
CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2
| 6,433,117
| null | 0
|
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5754
|
bambuterol
|
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] n,n-dimethylcarbamate
|
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
| 54,766
| null | 0
|
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5756
|
desvenlafaxine
|
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
|
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
| 125,017
| null | 1
|
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
| null |
R23|R26|
|
training
| null | 1
| 2,208
|
B3DB_classification_5757
|
toremifene
|
2-[4-[(z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine
|
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
| 3,005,573
| null | 0
|
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5763
|
mizolastine
|
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1h-pyrimidin-6-one
|
CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
| 65,906
| null | 0
|
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5766
|
eletriptan
|
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1h-indole
|
CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
| 156,850
| null | 1
|
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3
| null |
R23|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_5768
|
lidamidine
|
1-(2,6-dimethylphenyl)-3-(n'-methylcarbamimidoyl)urea
|
CN=C(N)NC(=O)Nc1c(C)cccc1C
| 47,510
| null | 0
|
InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3/h4-6H,1-3H3,(H4,12,13,14,15,16)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5800
|
troxipide
|
3,4,5-trimethoxy-n-piperidin-3-ylbenzamide
|
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
| 5,597
| null | 0
|
InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5804
|
sulfadimethoxine
|
4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
|
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
| 5,323
| null | 0
|
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5815
|
denopaminum [latin]
|
4-[(1s)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
|
COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC
| 71,754
| null | 0
|
InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m1/s1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5818
|
mequinol
|
4-methoxyphenol
|
COc1ccc(O)cc1
| 9,015
| null | 0
|
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5819
|
23981-80-8
|
2-(6-methoxynaphthalen-2-yl)propanoic acid
|
COc1ccc2cc(C(C)C(=O)O)ccc2c1
| 1,302
| null | 1
|
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5826
|
sulfalene
|
4-amino-n-(3-methoxypyrazin-2-yl)benzenesulfonamide
|
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
| 9,047
| null | 0
|
InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5827
|
sulfadoxine
|
4-amino-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
|
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
| 17,134
| null | 0
|
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5830
|
pentagastrin
|
4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[2-[[3-(1h-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
|
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
| 4,734
| null | 0
|
InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5832
|
enalaprilat
|
(2s)-1-[(2s)-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
|
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
| 5,462,501
| null | 0
|
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5836
|
carbamylcholine
|
2-carbamoyloxyethyl(trimethyl)azanium
|
C[N+](C)(C)CCOC(N)=O
| 2,551
| null | 0
|
InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5839
|
bazedoxifene
|
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
|
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
| 154,257
| null | 0
|
InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5849
|
pirfenidone
|
5-methyl-1-phenylpyridin-2-one
|
Cc1ccc(=O)n(-c2ccccc2)c1
| 40,632
| null | 0
|
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5850
|
ponatinib
|
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-n-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
|
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| 24,826,799
| null | 0
|
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5854
|
dapiprazole
|
3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
|
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
| 3,033,538
| null | 0
|
InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5856
|
sulfamerazine
|
4-amino-n-(4-methylpyrimidin-2-yl)benzenesulfonamide
|
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
| 5,325
| null | 0
|
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5857
|
nilotinib
|
4-methyl-n-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
|
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
| 644,241
| null | 0
|
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5863
|
sulfamoxole
|
4-amino-n-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
|
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C
| 12,894
| null | 0
|
InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5868
|
imidafenacin
|
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide
|
Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1
| 6,433,090
| null | 0
|
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5884
|
difenoxin
|
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
|
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
| 34,328
| null | 0
|
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5895
|
gamma-glutamylcysteinylglycine
|
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
|
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
| 745
| null | 0
|
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5896
|
l-cystine
|
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
|
NC(CSSCC(N)C(=O)O)C(=O)O
| 595
| null | 0
|
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5897
|
mimosine
|
2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid
|
NC(Cn1ccc(=O)c(O)c1)C(=O)O
| 3,862
| null | 0
|
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5905
|
mafenide
|
4-(aminomethyl)benzenesulfonamide
|
NCc1ccc(S(N)(=O)=O)cc1
| 3,998
| null | 0
|
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5906
|
4-aminohippuric acid
|
2-[(4-aminobenzoyl)amino]acetic acid
|
Nc1ccc(C(=O)NCC(=O)O)cc1
| 2,148
| null | 0
|
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5907
|
sulfathiazole
|
4-amino-n-(1,3-thiazol-2-yl)benzenesulfonamide
|
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
| 5,340
| null | 0
|
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5908
|
sulfanilamide
|
4-aminobenzenesulfonamide
|
Nc1ccc(S(N)(=O)=O)cc1
| 5,333
| null | 0
|
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5923
|
glycerol phenylbutyrate
|
2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
|
O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
| 10,482,134
| null | 0
|
InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5932
|
gamma hydroxybutyric acid
|
4-hydroxybutanoic acid
|
O=C(O)CCCO
| 10,413
| null | 1
|
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5936
|
tafamidis
|
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
|
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
| 11,001,318
| null | 0
|
InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5937
|
trospium
|
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-hydroxy-2,2-diphenylacetate
|
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
| 5,596
| null | 1
|
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5938
|
180272-14-4
|
1-azabicyclo[2.2.2]octan-3-yl 1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate
|
O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
| 9,885,319
| null | 1
|
InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5939
|
schembl72140
|
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
|
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
| 11,467,167
| null | 0
|
InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5940
|
antrafenine
|
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
|
O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
| 68,723
| null | 0
|
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5941
|
benzyl benzoate
|
benzyl benzoate
|
O=C(OCc1ccccc1)c1ccccc1
| 2,345
| null | 0
|
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5942
|
benzoyl peroxide
|
benzoyl benzenecarboperoxoate
|
O=C(OOC(=O)c1ccccc1)c1ccccc1
| 7,187
| null | 0
|
InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5944
|
edaravone
|
2-phenyl-4h-pyrazol-3-one
|
O=C1CC=NN1c1ccccc1
| 4,351,114
| null | 1
|
InChI=1S/C9H8N2O/c12-9-6-7-10-11(9)8-4-2-1-3-5-8/h1-5,7H,6H2
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5951
|
risedronate
|
(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
|
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
| 5,245
| null | 0
|
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
| null |
R23|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5966
|
phenol
|
phenol
|
Oc1ccccc1
| 996
| null | 0
|
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5968
|
plerixafor
|
1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
|
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
| 65,015
| null | 0
|
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
| null |
R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5971
|
unii-5d18ipq12r
|
[(1r)-1-phenylprop-2-ynyl] carbamate
|
C#C[C@@H](OC(N)=O)c1ccccc1
| 76,971,838
| null | 1
|
InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)/t9-/m1/s1
| null |
R24|
|
training
| null | 1
| 2,208
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.