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_2824
|
(s)-bromisoval
|
(2s)-2-bromo-n-carbamoyl-3-methylbutanamide
|
CC(C)[C@H](Br)C(=O)NC(N)=O
| 735,997
| null | 1
|
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2827
|
(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
|
(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
| 5,487,548
| null | 0
|
InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21-,22-,24-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2832
|
3-hydroxy-alpha-methyl-dl-tyrosine
|
2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
|
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
| 4,138
| null | 0
|
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2833
|
zinc4214112
|
[(2s,4s)-4-carbamoyloxy-3-methylpentan-2-yl] carbamate
|
CC([C@H](C)OC(N)=O)[C@H](C)OC(N)=O
| 124,303,682
| null | 1
|
InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)/t5-,6-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2835
|
zinc5447609
|
5-ethyl-5-[(z)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione
|
CC/C=C(/C)C1(CC)C(=O)NC(=O)NC1=O
| 6,433,158
| null | 1
|
InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2942
|
unii-8xqb4do2w9
|
(4s)-2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine
|
CC1=Nc2ccccc2C[C@@H](c2ccccc2)N1C
| 76,956,710
| null | 1
|
InChI=1S/C17H18N2/c1-13-18-16-11-7-6-10-15(16)12-17(19(13)2)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3/t17-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2946
|
dextromethadone
|
(6s)-6-(dimethylamino)-4,4-diphenylheptan-3-one
|
CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 643,985
| null | 1
|
InChI=1S/C21H27NO/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/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1
| -1
|
R13|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2950
| null | null |
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C
| null | 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?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2951
|
dextropropoxyphene
|
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
|
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
| 15,330
| 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
| -1
|
R13|R19|R14|R23|R27|R36|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2963
| null | null |
CCC(=O)OC1(c2ccccc2)CCN(C)C[C@@H]1C
| null | 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
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2964
| null | null |
CCC(=O)OC1(c2ccccc2)CCN(C)C[C@@H]1CC
| null | null | 1
|
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2973
|
zinc669
|
1-[10-[(2s)-2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
|
CCC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2
| 25,271,724
| null | 1
|
InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2976
| null | null |
CCC(C)[C@H](CC)C(=O)NC(N)=O
| null | null | 1
|
InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)/t6?,7-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2977
| null | null |
CCC(C)[C@H](CC)C(N)=O
| null | null | 1
|
InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6?,7-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2978
|
schembl155839
|
(5s)-3,3-diethyl-5-methylpiperidine-2,4-dione
|
CCC1(CC)C(=O)NC[C@H](C)C1=O
| 40,467,204
| null | 1
|
InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2986
| null | null |
CCC1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1
| null | null | 1
|
InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3003
| null | null |
CCCC1(c2cccc(O)c2)CCN(C)C[C@H]1C
| null | null | 1
|
InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3015
|
octamoxin
|
[(2s)-octan-2-yl]hydrazine
|
CCCCCC[C@H](C)NN
| 28,082,481
| null | 1
|
InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3023
| null | null |
CCCCN1C(=O)[C@H]2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H](C1=O)C2(C)C
| null | null | 1
|
InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3/t22-,23-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3028
|
zinc4212927
|
[(2s)-1-butoxy-3-[3-[(2s)-3-butoxy-2-carbamoyloxypropyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
|
CCCCOC[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 76,959,542
| null | 1
|
InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)/t21-,22-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3029
| null | null |
CCCCOC[C@H](CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| null | null | 1
|
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3030
|
unii-a6vhz79d4o
|
2-[(s)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-n,n-dimethylethanamine
|
CCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1
| 76,959,959
| null | 1
|
InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/t21-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3036
|
prosulpride
|
2-methoxy-n-[[(2s)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
|
CCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 76,970,760
| null | 1
|
InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3040
|
apadoline
| null |
CCCNC(=O)c1ccc2c(c1)N(CCN1CCCC1)c1ccccc1S2
| null | null | 1
|
InChI=1S/C22H27N3OS/c1-2-11-23-22(26)17-9-10-21-19(16-17)25(15-14-24-12-5-6-13-24)18-7-3-4-8-20(18)27-21/h3-4,7-10,16H,2,5-6,11-15H2,1H3,(H,23,26)
| -1
|
R13|R19|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3042
|
unii-v8qoe2rz8v
|
propyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate
|
CCCOC(=O)c1cncn1[C@@H](C)c1ccccc1
| 14,305,186
| null | 1
|
InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3044
|
(+)-3-methylhexane
|
(3s)-3-methylhexane
|
CCC[C@@H](C)CC
| 638,046
| null | 1
|
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3046
|
schembl13198079
|
(1s)-1-chlorobutan-1-ol
|
CCC[C@@H](O)Cl
| 59,427,117
| null | 1
|
InChI=1S/C4H9ClO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3/t4-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3048
|
pentobarbital
|
5-ethyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione
|
CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O
| 88,981
| null | 1
|
InChI=1S/C11H18N2O3/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-/m0/s1
| -1
|
R13|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3049
|
(?)-thiopental
|
5-ethyl-5-[(2s)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
|
CCC[C@H](C)C1(CC)C(=O)NC(=S)NC1=O
| 3,033,019
| 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-/m0/s1
| -1
|
R13|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_3050
|
methitural
|
5-(2-methylsulfanylethyl)-5-[(2s)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
|
CCC[C@H](C)C1(CCSC)C(=O)NC(=S)NC1=O
| 76,958,227
| null | 1
|
InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3051
|
schembl1643537
|
5-ethyl-5-[(3s)-hexan-3-yl]-1,3-diazinane-2,4,6-trione
|
CCC[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O
| 67,105,510
| null | 1
|
InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3052
|
unii-1p93to196z component sswatjqizbuqqz-qmmmgpobsa-n
|
5-ethyl-5-[(3s)-hexan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
|
CCC[C@H](CC)C1(CC)C(=O)NC(=S)NC1=O
| 76,957,225
| null | 1
|
InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3068
|
(s)-celiprolol
|
3-[3-acetyl-4-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
|
CCN(CC)C(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C(C)=O)c1
| 11,406,333
| null | 0
|
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/t16-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3070
| null | null |
CCN(CC)C/C=C(\O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| null | null | 1
|
InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-11,13,26H,3-4,12H2,1-2H3/b19-11-
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3076
|
(s)-profenamine
|
(2s)-n,n-diethyl-1-phenothiazin-10-ylpropan-2-amine
|
CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21
| 667,534
| null | 1
|
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3079
|
unii-2t374e8s8v
|
5-acetyl-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
|
CCN1CCC[C@H]1CNC(=O)c1cc(C(C)=O)ccc1OC
| 76,960,152
| null | 1
|
InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3080
|
amisulpride
|
4-amino-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
| 3,055,076
| null | 1
|
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/t12-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3081
|
chembl278044
|
n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
| 29,010,876
| null | 1
|
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/t13-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3082
|
sulpiride
|
n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 688,272
| null | 1
|
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1
| -1
|
R13|R24|R27|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_3085
|
(s)-doxapram
|
(4s)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
|
CCN1C[C@@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
| 28,248,394
| null | 1
|
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3087
|
etasuline
|
(4s)-6-chloro-n-ethyl-4-phenyl-1,4-dihydro-3,1-benzothiazin-2-imine
|
CCN=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)S1
| 135,564,965
| null | 1
|
InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)/t15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3088
|
zinc17128047
|
(z)-3-(3-bromophenyl)-n-ethylprop-2-enamide
|
CCNC(=O)/C=C\c1cccc(Br)c1
| 92,529,151
| null | 1
|
InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6-
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3090
|
unii-75go5pp6ns
|
3-[(1s)-2-(ethylamino)-1-hydroxyethyl]phenol
|
CCNC[C@@H](O)c1cccc(O)c1
| 1,715,119
| null | 0
|
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/t10-/m1/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3093
|
ethyl (2s)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
|
ethyl (2s)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
|
CCOC(=O)C1(c2ccccc2)CCC=C[C@@H]1N(C)C
| 131,707,833
| 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?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3097
|
(s)-carbenzide
|
ethyl n-[[(1s)-1-phenylethyl]amino]carbamate
|
CCOC(=O)NN[C@@H](C)c1ccccc1
| 76,967,986
| null | 1
|
InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)/t9-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3101
|
dicethiamine
|
ethyl [(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
|
CCOC(=O)OCC/C(SC(=O)OCC)=C(/C)N(C=O)Cc1cnc(C)nc1N
| 5,353,523
| null | 1
|
InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12+
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3104
|
unii-u60ldz69bn
|
ethyl (3s)-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
|
CCOC(=O)[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
| 38,988,386
| null | 1
|
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3105
|
unii-gpp439sj5q
|
ethyl 3-[(1s)-1-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
|
CCOC(=O)c1cncn1[C@@H](C)c1ccc(F)cc1
| 14,305,207
| null | 1
|
InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3/t10-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3106
|
etomidate
|
ethyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate
|
CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
| 6,338,045
| null | 1
|
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3114
| null | null |
CC[C@@H]1C(=O)NC(=O)C1(C)c1ccccc1
| null | null | 1
|
InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)/t10-,13?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3128
|
zinc274
|
(2s)-n-carbamoyl-2-phenylbutanamide
|
CC[C@H](C(=O)NC(N)=O)c1ccccc1
| 12,309,789
| null | 1
|
InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3129
|
zinc31623378
|
2-[(2s,3s)-3-methyl-2-phenylmorpholin-4-yl]ethyl (2s)-2-phenylbutanoate
|
CC[C@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1
| 76,960,270
| null | 1
|
InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3132
| null | null |
CC[C@H](C)C(C)(COC(N)=O)COC(=O)NC(C)C
| null | null | 1
|
InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)/t10-,13?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3133
|
mebutamate
|
[(3s)-2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate
|
CC[C@H](C)C(C)(COC(N)=O)COC(N)=O
| 76,963,478
| null | 1
|
InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/t7-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3138
|
etryptamine
|
(2s)-1-(1h-indol-3-yl)butan-2-amine
|
CC[C@H](N)Cc1c[nH]c2ccccc12
| 728,634
| null | 1
|
InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/t10-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3139
|
unii-qzh7wr4vkj
|
(3s,6s)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
|
CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 3,041,256
| 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-/m0/s1
| -1
|
R13|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3140
|
levomethadyl acetate
|
[(3s,6s)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
|
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 15,130
| 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-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3145
|
unii-z141n352wy
|
(2s)-3-(2-ethylphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
CCc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
| 76,956,672
| null | 1
|
InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/t15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3146
| null | null |
CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@@H](C)C2)c1=O
| null | null | 1
|
InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3152
|
unii-52o0w2o5se
|
[(3s)-7-chloro-1-methyl-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl] n,n-dimethylcarbamate
|
CN(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
| 25,273,602
| null | 1
|
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3154
|
elanzepine
|
(3z)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-n,n-dimethylpropan-1-amine
|
CN(C)CC/C=C1/c2ccccc2CNc2cc(Cl)ccc21
| 10,358,184
| null | 1
|
InChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3155
|
meclofenoxate
| null |
CN(C)CCC(=O)COc1ccc(Cl)cc1
| null | null | 1
|
InChI=1S/C12H16ClNO2/c1-14(2)8-7-11(15)9-16-12-5-3-10(13)4-6-12/h3-6H,7-9H2,1-2H3
| -1
|
R13|R19|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3156
|
pirandamine
|
n,n-dimethyl-2-(1-methyl-4,9-dihydro-3h-indeno[2,1-c]pyran-1-yl)ethanamine
|
CN(C)CCC1(C)OCCC2=C1Cc1ccccc12
| 431,429
| null | 1
|
InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3
| -1
|
R13|R19|R6|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3157
|
nafenodone
|
2-[2-(dimethylamino)ethyl]-2-phenyl-3,4-dihydronaphthalen-1-one
|
CN(C)CCC1(c2ccccc2)CCc2ccccc2C1=O
| 174,100
| null | 1
|
InChI=1S/C20H23NO/c1-21(2)15-14-20(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19(20)22/h3-11H,12-15H2,1-2H3
| -1
|
R13|R19|R6|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3158
|
propazepine
|
3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-n,n-dimethylpropan-1-amine
|
CN(C)CCCN1Cc2ccccc2Cc2ccccc21
| 299,322
| null | 1
|
InChI=1S/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
| -1
|
R13|R19|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3159
|
clomacran
|
3-[(9s)-2-chloro-9,10-dihydroacridin-9-yl]-n,n-dimethylpropan-1-amine
|
CN(C)CCC[C@H]1c2ccccc2Nc2ccc(Cl)cc21
| 76,956,312
| null | 1
|
InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3/t14-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3160
|
zinc2015879
|
(2s)-5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
|
CN(C)CCN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21
| 76,966,022
| null | 1
|
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3161
|
bromodiphenhydramine (bromazine)
|
2-[(s)-(4-bromophenyl)-phenylmethoxy]-n,n-dimethylethanamine
|
CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1
| 45,266,806
| null | 1
|
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3162
|
zinc5439905
|
2-[(s)-(2-tert-butylphenyl)-phenylmethoxy]-n,n-dimethylethanamine
|
CN(C)CCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C
| 76,956,421
| null | 1
|
InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3/t20-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3163
|
(+)-pheniramine
|
(3s)-n,n-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
|
CN(C)CC[C@@H](c1ccccc1)c1ccccn1
| 667,440
| null | 0
|
InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/t15-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3164
|
unii-3d1adw989q
|
(3s)-3-cyclohexyl-n,n-dimethyl-3-phenylpropan-1-amine
|
CN(C)CC[C@H](c1ccccc1)C1CCCCC1
| 76,971,254
| null | 1
|
InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/t17-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3166
|
(s)-aminopromazine
|
(2s)-1-n,1-n,2-n,2-n-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
|
CN(C)C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
| 76,956,347
| null | 1
|
InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3167
|
unii-r3tc4sew5a component yxoxppzxgqceeg-sjorkvtesa-n
|
(1s,2s)-1-(4-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol
|
CN(C)C[C@@H](O)[C@@H](c1ccccc1)c1ccc(Cl)cc1
| 76,968,557
| null | 1
|
InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16-17,20H,12H2,1-2H3/t16-,17+/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3168
|
zinc34220987
|
(1s,2s)-1-(3-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol
|
CN(C)C[C@@H](O)[C@@H](c1ccccc1)c1cccc(Cl)c1
| 129,362,826
| null | 1
|
InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,16-17,20H,12H2,1-2H3/t16-,17+/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3205
|
unii-xa2019ytu4
|
(5s)-7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepine-4-carboxamide
|
CN1C(=O)CN(C(N)=O)[C@@H](c2ccccc2)c2cc(Cl)ccc21
| 12,494,781
| null | 1
|
InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)/t16-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3206
|
schembl635420
|
(14bs)-2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
|
CN1C(=O)CN2CCc3ccccc3[C@H]2c2cc(Cl)ccc21
| 66,752,598
| null | 1
|
InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3/t18-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3208
|
temazepam
|
(3s)-7-chloro-3-hydroxy-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)[C@H](O)N=C(c2ccccc2)c2cc(Cl)ccc21
| 12,325,869
| null | 1
|
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1
| -1
|
R13|R9|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3209
|
schembl43268
|
(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)[C@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
| 44,445,809
| null | 1
|
InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3210
|
flutemazepam
|
(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21
| 76,961,370
| null | 1
|
InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3215
| null | null |
CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)[C@H]3C1
| null | 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?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3225
|
sulforidazine
|
10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfonylphenothiazine
|
CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21
| 76,962,996
| null | 1
|
InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
| -1
|
R13|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3226
|
mesoridazine
|
10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfinylphenothiazine
|
CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
| 46,931,072
| 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
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3227
|
mmv004168
|
1-[(s)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
|
CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 5,393,145
| null | 1
|
InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3228
|
pecazine
|
10-[[(3s)-1-methylpiperidin-3-yl]methyl]phenothiazine
|
CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1
| 7,047,380
| null | 1
|
InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3232
|
rilapine
|
(2z)-2-[6-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
|
CN1CCN(C2=Cc3cc(Cl)ccc3/C(=C/C#N)c3ccccc32)CC1
| 10,090,005
| null | 1
|
InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3/b20-8-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3234
|
thiothixene (tiotixene)
|
(9z)-n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
|
CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
| 941,651
| null | 1
|
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
| -1
|
R13|R6|R15|R23|R26|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3235
|
chlorcyclizine
|
1-[(s)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
|
CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 688,437
| null | 1
|
InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/t18-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3236
|
clorotepine
|
1-[(5s)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
|
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
| 12,765,746
| null | 1
|
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3241
|
nefopam
|
(1s)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
|
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1
| 184,147
| null | 1
|
InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3246
|
asenapine
|
(2s,6s)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
|
CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
| 163,091
| null | 1
|
InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3249
| null | null |
CN1C[C@H]2Cc3ccc(Cl)cc3[C@H](c3ccccc3)[C@@H]2C1
| null | null | 1
|
InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18-,19+/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3254
|
scopolamine
|
[(1s,2s,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate
|
CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
| 5,284,456
| null | 1
|
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
| -1
|
R13|R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3255
|
granisetron
|
1-methyl-n-[(1s,5s)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
|
CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
| 17,572,266
| null | 1
|
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3256
|
ricasetron
|
3,3-dimethyl-n-[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2h-indole-1-carboxamide
|
CN1[C@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
| 124,524,905
| null | 1
|
InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t14-,15-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3257
|
mirisetron
| null |
CN1[C@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2
| null | null | 1
|
InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t18-,19-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3258
| null | null |
CN1[C@H]2CC[C@H]1CC(OC(=O)C(C)(CO)c1ccccc1)C2
| null | null | 1
|
InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15-,18?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3259
|
zinc100025275
|
[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-2-hydroxy-2-phenylacetate
|
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
| 6,921,553
| null | 0
|
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-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3260
|
l-hyoscyamine
|
[(1s,5s)-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
| 6,931,560
| 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-,16+/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3261
|
zinc100042150
|
(1s,5s)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane
|
CN1[C@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2
| 6,602,321
| 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-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3263
|
tuclazepam
|
[(2s)-7-chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methanol
|
CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NC[C@H]1CO
| 76,962,878
| null | 1
|
InChI=1S/C17H16Cl2N2O/c1-21-12(10-22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/t12-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
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