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_4618
|
dl-tryptophan
|
2-amino-3-(1h-indol-3-yl)propanoic acid
|
NC(Cc1c[nH]c2ccccc12)C(=O)O
| 1,148
| null | 1
|
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4630
|
ilepcimide
|
3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
|
O=C(C=Cc1ccc2c(c1)OCO2)N1CCCCC1
| 54,930
| null | 1
|
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4650
|
lortalamine
| null |
O=C1CC2c3cc(Cl)ccc3OC3(CCNCC23)N1
| null | null | 1
|
InChI=1S/C14H15ClN2O2/c15-8-1-2-12-10(5-8)9-6-13(18)17-14(19-12)3-4-16-7-11(9)14/h1-2,5,9,11,16H,3-4,6-7H2,(H,17,18)
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4652
|
cinperene
|
3-phenyl-3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]piperidine-2,6-dione
|
O=C1CCC(c2ccccc2)(C2CCN(CC=Cc3ccccc3)CC2)C(=O)N1
| 26,917
| null | 1
|
InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4654
|
demoxepam
| null |
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
| 13,756
| null | 1
|
InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
| -1
|
R19|R27|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4656
|
schembl5783301
|
3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione
|
O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
| 22,025,970
| null | 1
|
InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4658
|
piflutixol
|
2-[1-[3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
|
OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
| 68,714
| null | 1
|
InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4659
|
pinoxepin
|
2-[4-[3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCC=C2c3ccccc3COc3ccc(Cl)cc32)CC1
| 26,390
| null | 1
|
InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4660
|
temazepam
|
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 17,012
| null | 1
|
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2
| -1
|
R19|R19|R28|R27|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_4661
|
clopenthixol
|
2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 12,454
| null | 1
|
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
| -1
|
R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4663
|
cyprazepam
| null |
[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(NCC2CC2)C1
| 27,452
| null | 1
|
InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2,(H,21,22)
| -1
|
R19|R27|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4664
|
dexoxadrol (dioxadrol and levoxadrol)
|
2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine
|
c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
| 66,270
| null | 1
|
InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
| -1
|
R19|R6|R6|R6|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4670
|
2-ethoxy-6-fluorophenylboronic acid
|
(2-ethoxy-6-fluorophenyl)boronic acid
|
CCOc1cccc(F)c1B(O)O
| 16,217,469
| null | 1
|
InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5,11-12H,2H2,1H3
| -1
|
R28|
|
training
| null | 1
| 2,208
|
B3DB_classification_4675
|
carbamazepineepoxide
|
(2r,4r)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
|
NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21
| 29,975,387
| null | 1
|
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/t13-,14-/m1/s1
| -1
|
R28|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4677
|
cromoglicicacid
|
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
|
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
| 2,882
| null | 0
|
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
| -1
|
R28|R9|R15|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4681
|
cycotiamine
|
n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(1z)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide
|
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
| 10,357,917
| null | 1
|
InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8-
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4682
|
spirilene
|
8-[(e)-4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
C/C(=C\CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
| 6,504,344
| null | 1
|
InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6+
| null |
R6|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4696
|
ornidazole
|
n-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide
|
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
| 6,477
| null | 1
|
InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4716
|
acetiamine
|
[(z)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate
|
CC(=O)OCC/C(SC(C)=O)=C(\C)N(C=O)Cc1cnc(C)nc1N
| 3,033,984
| null | 1
|
InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10-
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4737
|
cetofenicol
|
n-[(1r,2r)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
|
CC(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 10,358,610
| null | 1
|
InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4741
|
gramicidin-b
|
2-[2-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]propanoylamino]-n-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-(2-hydroxyethylamino)-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
|
CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C
| 16,152,992
| null | 0
|
InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4743
|
valinegramicidin a
|
(2r)-2-[[(2s)-2-[[2-[[(2s)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-n-[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-(2-hydroxyethylamino)-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
|
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C
| 16,132,269
| null | 0
|
InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4746
|
gramicidin-j2
|
(2s)-1-[(2s)-5-amino-2-[[(2s)-2-[[(2s)-5-amino-2-[[(2s)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-n-[(2r)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
|
CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)Cc1ccccc1)C(C)C
| 10,259,075
| null | 0
|
InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26+,27+,28+,29+,30+/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4779
|
lofentanil
|
methyl (3r,4s)-3-methyl-1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate
|
CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
| 10,070,040
| null | 1
|
InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4782
|
levopropoxyphene
|
[(2r,3s)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
|
CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
| 200,742
| null | 1
|
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1
| null |
R6|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_4788
|
alphaprodine
|
[(3s,4r)-1,3-dimethyl-4-phenylpiperidin-4-yl] propanoate
|
CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1C
| 120,738
| null | 1
|
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1
| null |
R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_4791
|
pentapiperium
|
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate
|
CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
| 27,490
| null | 0
|
InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4821
|
tilidine
|
ethyl (1s,2r)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
|
CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C
| 30,131
| null | 1
|
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
| null |
R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_4823
|
alphacetylmethadol
|
[(3r,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
|
CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 22,308
| null | 1
|
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
| null |
R6|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4827
|
gramicidin-s-3
|
(2s)-n-[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2r)-1-[(2s)-2-[[(2s)-1-[[(2s)-5-amino-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2r)-2-[[(2s)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
|
CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C=O)CCCN
| 10,011,466
| null | 0
|
InChI=1S/C58H90N12O10/c1-7-42(51(73)62-40(35-71)23-15-27-59)63-55(77)48-25-18-30-70(48)58(80)47(34-39-21-13-10-14-22-39)68-54(76)45(32-37(5)6)66-53(75)44(24-16-28-60)65-52(74)43(8-2)64-56(78)49-26-17-29-69(49)57(79)46(33-38-19-11-9-12-20-38)67-50(72)41(61)31-36(3)4/h9-14,19-22,35-37,40-49H,7-8,15-18,23-34,59-61H2,1-6H3,(H,62,73)(H,63,77)(H,64,78)(H,65,74)(H,66,75)(H,67,72)(H,68,76)/t40-,41-,42-,43-,44-,45-,46+,47+,48-,49-/m0/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4828
|
alphamethadol
|
(3s,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
|
CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 10,064,061
| null | 1
|
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20+/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4829
|
alphacetylmethadol
|
[(3s,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
|
CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 62,710
| null | 1
|
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4846
|
lortalamine
|
(1r,9r,10s)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
|
CN1CC[C@@]23NC(=O)C[C@@H](c4cc(Cl)ccc4O2)[C@H]3C1
| 6,917,700
| null | 1
|
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4853
|
homatropine
|
[(1r,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
|
CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(O)c1ccccc1)C2
| 6,321,423
| null | 1
|
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13-,15?/m1/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4854
|
hyoscyamine
|
[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 154,417
| null | 1
|
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
| null |
R6|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4855
|
benztropine
|
(1r,5s)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane
|
CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2
| 1,201,549
| null | 1
|
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?
| null |
R6|R15|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4921
|
l-amphetamine
|
(2r)-1-phenylpropan-2-amine
|
C[C@@H](N)Cc1ccccc1
| 32,893
| null | 1
|
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1
| null |
R6|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4947
|
rimcazole
|
9-[3-[(3r,5s)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
|
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
| 53,389
| 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+
| null |
R6|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_4948
|
crilvastatin
|
[(1r,5r)-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
| 9,859,832
| 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-/m0/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4966
|
bevonium
|
(1,1-dimethylpiperidin-1-ium-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
|
C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
| 31,800
| null | 0
|
InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4967
|
15130-91-3
|
3-[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]propane-1-sulfonate
|
C[N+]1(CCCS(=O)(=O)O)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 71,869
| null | 0
|
InChI=1S/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4968
|
atropine n-oxide
|
[(1s,5r)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
|
C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
| 3,000,668
| 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?
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4972
|
schembl2056520
|
8-iodo-2-methyl-5-(4-methylpiperazin-1-yl)-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine
|
Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1cc(I)ccc1C2
| 10,342,163
| null | 1
|
InChI=1S/C16H19IN6/c1-11-18-15-9-12-3-4-13(17)10-14(12)19-16(23(15)20-11)22-7-5-21(2)6-8-22/h3-4,10H,5-9H2,1-2H3
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4976
|
nuclotixene
|
3-[(z)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
|
Clc1ccc2c(c1)/C(=C\C1CN3CCC1CC3)c1ccccc1S2
| 10,473,294
| 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-
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4977
|
lorpiprazole
|
(1s,8r)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene
|
FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1
| 20,055,414
| null | 1
|
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_4978
|
amidapsone
|
[4-(4-aminophenyl)sulfonylphenyl]urea
|
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
| 66,267
| null | 1
|
InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_5005
|
clopenthixol
|
2-[4-[(3e)-3-(2-chlorothioxanthen-9-ylidene)propyl]cyclohexyl]ethanol
|
OCCC1CCC(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1
| 10,092,317
| null | 1
|
InChI=1S/C24H27ClOS/c25-19-12-13-24-22(16-19)20(21-5-1-2-7-23(21)27-24)6-3-4-17-8-10-18(11-9-17)14-15-26/h1-2,5-7,12-13,16-18,26H,3-4,8-11,14-15H2/b20-6+
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_5011
|
azidamfenicol
|
2-azido-n-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
|
[N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
| 133,952
| null | 1
|
InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)
| null |
R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_5015
|
atenolol
|
2-[4-[(2r)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
|
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
| 180,559
| null | 0
|
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1
| null |
R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_5016
|
(r)-(+)-pindolol
|
(2r)-1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
|
CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
| 155,030
| null | 1
|
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1
| null |
R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_5018
|
ipratropium
|
[(1s,5r)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate
|
CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
| 6,604,365
| null | 0
|
InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19-,21?/m0/s1
| null |
R9|
|
training
| null | 1
| 2,208
|
B3DB_classification_5020
|
5-ethyl-5-[(2r)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
|
5-ethyl-5-[(2r)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
|
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O
| 3,033,017
| null | 1
|
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1
| null |
R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_5025
|
(r)-ethosuximide
|
(3r)-3-ethyl-3-methylpyrrolidine-2,5-dione
|
CC[C@]1(C)CC(=O)NC1=O
| 6,603,844
| null | 1
|
InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1
| null |
R9|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5029
|
hexobarbital
|
(5r)-5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
|
CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O
| 6,931,309
| null | 1
|
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m1/s1
| null |
R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_5030
|
mesoridazine
|
10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-[(r)-methylsulfinyl]phenothiazine
|
CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21
| 53,298,654
| null | 1
|
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26+/m0/s1
| null |
R9|
|
training
| null | 1
| 2,208
|
B3DB_classification_5034
|
atropine
|
[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
| 637,577
| null | 1
|
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1
| null |
R9|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5036
|
metoprolol
|
(2r)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
|
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
| 157,717
| 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-/m1/s1
| null |
R9|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5040
|
(s)-bethanechol
|
[(2s)-2-carbamoyloxypropyl]-trimethylazanium
|
C[C@@H](C[N+](C)(C)C)OC(N)=O
| 6,603,779
| null | 0
|
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
| null |
R9|R27|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5045
|
clidiniumbromide
| null |
C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2
| null | null | 0
|
InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2/t17?,20-,22?,23?/m0/s1
| null |
R9|
|
training
| null | 1
| 2,208
|
B3DB_classification_5055
|
levocetirizine
|
2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
|
O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 1,549,000
| null | 0
|
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
| null |
R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_5058
|
oxazepam
|
(3r)-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O
| 921,299
| null | 1
|
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m1/s1
| null |
R9|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_5059
|
flupentixol
|
2-[4-[(3e)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 5,281,878
| null | 1
|
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+
| null |
R9|R14|R23|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5060
|
(r)-hydroxyzine
|
2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
|
OCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 1,548,974
| null | 1
|
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m1/s1
| null |
R9|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_5062
|
mefloquine
|
(s)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2r)-piperidin-2-yl]methanol
|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
| 40,692
| null | 1
|
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
| null |
R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_5071
|
cinnarizine
|
1-benzhydryl-4-[(e)-3-phenylprop-2-enyl]piperazine
|
C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
| 1,547,484
| null | 1
|
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5090
|
acetohydroxamic acid
|
n-hydroxyacetamide
|
CC(=O)NO
| 1,990
| null | 0
|
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5091
|
thiacetazone
|
n-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
|
CC(=O)Nc1ccc(C=NNC(N)=S)cc1
| 2,733,749
| null | 0
|
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5095
|
menadiol sodium diphosphate
|
(4-acetyloxy-3-methylnaphthalen-1-yl) acetate
|
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12
| 11,310
| null | 0
|
InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5098
|
diacerein
|
4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
|
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
| 26,248
| null | 0
|
InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5099
|
nitazoxanide
|
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
|
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
| 41,684
| null | 0
|
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)
| null |
R14|R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5101
|
befunolol
|
1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone
|
CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
| 2,309
| null | 0
|
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5102
|
acetophenazine
|
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone
|
CC(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
| 441,185
| null | 1
|
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5103
|
tiaprofenic
|
2-(5-benzoylthiophen-2-yl)propanoic acid
|
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
| 5,468
| null | 0
|
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5104
|
benoxaprofen
|
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid
|
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
| 39,941
| null | 0
|
InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5107
|
talinolol
|
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
|
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
| 68,770
| null | 0
|
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
| null |
R14|R34|
|
training
| null | 1
| 2,208
|
B3DB_classification_5108
|
timolol
|
1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
|
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
| 5,478
| null | 0
|
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
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5109
|
broxaterol
|
1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol
|
CC(C)(C)NCC(O)c1cc(Br)no1
| 71,149
| null | 0
|
InChI=1S/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5110
|
clenbuterol
|
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
|
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
| 2,783
| null | 0
|
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5111
|
dl-pantothenic acid
|
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
|
CC(C)(CO)C(O)C(=O)NCCC(=O)O
| 988
| null | 0
|
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5112
|
dl-panthenol
|
2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide
|
CC(C)(CO)C(O)C(=O)NCCCO
| 4,678
| 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)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5113
|
phentermine
|
2-methyl-1-phenylpropan-2-amine
|
CC(C)(N)Cc1ccccc1
| 4,771
| null | 1
|
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5114
|
ciprofibrate
|
2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid
|
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
| 2,763
| null | 0
|
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5115
|
bezafibrate
|
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
|
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
| 39,042
| null | 0
|
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5116
|
penicillamine
|
2-amino-3-methyl-3-sulfanylbutanoic acid
|
CC(C)(S)C(N)C(=O)O
| 4,727
| null | 0
|
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5123
|
disopyramide
|
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide
|
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
| 3,114
| null | 0
|
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
| null |
R14|R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_5124
|
metaproterenol
|
5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
|
CC(C)NCC(O)c1cc(O)cc(O)c1
| 4,086
| null | 0
|
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
| null |
R14|R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5127
|
fenofibrate
|
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
|
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| 3,339
| null | 0
|
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
| null |
R14|R15|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5129
|
isopropamide iodide
|
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium
|
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
| 3,775
| null | 0
|
InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5134
|
clobutinol
|
1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
|
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
| 26,937
| null | 0
|
InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5135
|
isoxsuprine
|
4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol
|
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
| 3,783
| null | 0
|
InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5136
|
protokylol hydrochloride
|
4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
|
CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1
| 4,969
| null | 0
|
InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5137
|
benfluorex
|
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
|
CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
| 2,318
| null | 0
|
InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5140
|
ritodrine hydrochloride
|
4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
|
CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
| 31,729
| null | 0
|
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5163
|
cyclandelate
|
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
|
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
| 2,893
| null | 0
|
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5171
|
dipipanone
|
4,4-diphenyl-6-piperidin-1-ylheptan-3-one
|
CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
| 13,331
| null | 1
|
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5172
|
fosinopril
|
4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
|
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C
| 3,420
| null | 0
|
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5178
|
phenprocoumon
|
4-hydroxy-3-(1-phenylpropyl)chromen-2-one
|
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
| 54,680,692
| null | 0
|
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5181
|
meptazinol
|
3-(3-ethyl-1-methylazepan-3-yl)phenol
|
CCC1(c2cccc(O)c2)CCCCN(C)C1
| 41,049
| null | 1
|
InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
| null |
R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_5187
|
anisotropine
|
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate
|
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C
| 4,157
| null | 0
|
InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1
| null |
R14|
|
training
| null | 1
| 2,208
|
B3DB_classification_5188
|
perindoprilat
|
1-[2-(1-carboxybutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
|
CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O
| 4,687,013
| null | 0
|
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)
| null |
R14|
|
training
| null | 1
| 2,208
|
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