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_3653
| null | null |
FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@H]3CCC[C@H]43)CC2)c1
| null | 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+/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3662
|
unii-4rh62fxm4m
|
3-[(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3h-1,4-benzodiazepin-1-yl]propanenitrile
|
N#CCCN1C(=O)[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21
| 76,972,913
| null | 1
|
InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3666
|
(s)-oxiracetam
|
2-[(4s)-4-hydroxy-2-oxopyrrolidin-1-yl]acetamide
|
NC(=O)CN1C[C@@H](O)CC1=O
| 6,603,951
| null | 1
|
InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/t4-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3669
|
zinc136
|
[(2s)-3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate
|
NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1
| 73,416,025
| null | 1
|
InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3678
|
seproxetine
|
(3s)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
|
NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 3,058,751
| null | 1
|
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
| -1
|
R13|R6|
|
training
| null | 1
| 2,208
|
B3DB_classification_3679
|
(s)-noradrenaline
|
4-[(1s)-2-amino-1-hydroxyethyl]benzene-1,2-diol
|
NC[C@@H](O)c1ccc(O)c(O)c1
| 5,814
| null | 0
|
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3680
|
(s)-norfenefrine
|
3-[(1s)-2-amino-1-hydroxyethyl]phenol
|
NC[C@@H](O)c1cccc(O)c1
| 719,234
| null | 0
|
InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3694
|
oxitriptan
|
(2s)-2-amino-3-(5-hydroxy-1h-indol-3-yl)propanoic acid
|
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
| 439,280
| null | 1
|
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
| -1
|
R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3695
|
melphalan
|
(2s)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
|
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
| 460,612
| null | 0
|
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
| -1
|
R13|R15|
|
training
| null | 1
| 2,208
|
B3DB_classification_3703
|
unii-2v4m6abh0v
|
4-amino-n-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-(cyclopropylmethoxy)benzamide
|
Nc1cc(OCC2CC2)c(C(=O)N[C@@H]2CN3CCC2CC3)cc1Cl
| 72,710,794
| null | 1
|
InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/t16-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3715
|
azabuperone
|
4-[(8as)-3,4,6,7,8,8a-hexahydro-1h-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCN2CCC[C@H]2C1)c1ccc(F)cc1
| 667,420
| null | 1
|
InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2/t16-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3716
|
einecs 255-630-0
|
1-(4-fluorophenyl)-4-[(8s)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-1-one
|
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccc(F)cc1
| 198,236
| null | 1
|
InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2/t19-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3730
|
dextramycin
|
2,2-dichloro-n-[(1s,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
|
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 92,099
| null | 0
|
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3733
|
(s)-cetirizine
|
2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
|
O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 150,716
| 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-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3734
|
zinc1530605
|
5-[(2s)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
|
O=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1
| 51,380,894
| null | 0
|
InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/t11-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3735
|
(s)-3-(benzoyloxy)quinuclidine
|
[(3s)-1-azabicyclo[2.2.2]octan-3-yl] benzoate
|
O=C(O[C@@H]1CN2CCC1CC2)c1ccccc1
| 6,918,883
| null | 1
|
InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2/t13-/m1/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3736
|
phenyl salicylate
|
phenyl 2-hydroxybenzoate
|
O=C(Oc1ccccc1)c1ccccc1O
| 8,361
| null | 1
|
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
| -1
|
R13|R19|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3739
| null | null |
O=C1CC2c3cc(Cl)ccc3OC3(CCNC[C@H]23)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)/t9?,11-,14?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3750
|
zinc608045
|
7-chloro-1-[(2s)-2,3-dihydroxypropyl]-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO
| 76,967,739
| null | 1
|
InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2/t12-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3755
|
unii-6dzb018428 component ugzakkmlmjitll-lbprgkrzsa-n
|
5-phenyl-5-[[(2s)-piperidin-2-yl]methyl]-1,3-diazinane-2,4,6-trione
|
O=C1NC(=O)C(C[C@@H]2CCCCN2)(c2ccccc2)C(=O)N1
| 76,960,176
| null | 1
|
InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)/t12-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3758
|
fosphenytoin
|
(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methylphosphonic acid
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CP(=O)(O)O
| 68,746,558
| null | 1
|
InChI=1S/C16H15N2O5P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
| -1
|
R13|R19|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3760
|
azaloxan
|
1-[1-[2-[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-4-yl]imidazolidin-2-one
|
O=C1NCCN1C1CCN(CC[C@H]2COc3ccccc3O2)CC1
| 6,328,465
| null | 1
|
InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)/t15-/m0/s1
| -1
|
R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3762
|
spiroxatrine
|
8-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccccc3O1)CC2
| 6,603,993
| null | 1
|
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)/t18-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3763
|
mosapramine
|
(8as)-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
|
O=C1N[C@@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
| 12,831,243
| null | 1
|
InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/t26-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3766
|
(s)-lorazepam
|
(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O
| 12,049,214
| null | 1
|
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/t15-/m0/s1
| -1
|
R13|R24|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3767
|
schembl1041963
|
(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one
|
O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=N[C@H]1O
| 9,797,214
| null | 1
|
InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)/t14-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3768
|
(s)-furomazine
|
(3s)-3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one
|
O=C1OCC[C@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 76,955,870
| null | 1
|
InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2/t18-/m1/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_3770
|
unii-5efs516hk3
|
(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3h-1,4-benzodiazepin-2-one
|
O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO
| 76,967,235
| null | 1
|
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2/t16-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3776
|
schembl18401354
|
(2s)-1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol
|
O=[N+]([O-])c1nccn1C[C@H](O)CF
| 76,956,761
| null | 1
|
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/t5-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3777
| null | null |
O=[N+]([O-])c1nccn1C[C@H](O)COCF
| null | null | 1
|
InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2/t6-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3779
|
(s)-axamozide
|
6-chloro-3-[1-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1h-benzimidazol-2-one
|
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1
| 91,826,974
| null | 1
|
InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)/t16-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3780
| null | null |
O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2CC(c3ccc(F)cc3)[C@@H]2C1
| null | 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)/t15-,18?,19-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3787
| null | null |
OC(c1ccccc1)(c1ccccc1)C1C[C@@H]1c1ccncc1
| null | null | 1
|
InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20?/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3788
|
zinc633
|
diphenyl-[(2s)-piperidin-2-yl]methanol
|
OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1
| 6,918,919
| null | 1
|
InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/t17-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3791
|
cis-piflutixol
|
2-[1-[(3z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
|
OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
| 5,311,360
| 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/b19-2-
| -1
|
R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3792
|
unii-jc6360h11t
|
3-[4-[3-[(9s)-2-chloro-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]propan-1-ol
|
OCCCN1CCN(CCC[C@H]2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 76,962,572
| null | 1
|
InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2/t19-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3793
|
homopipramol
|
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]ethanol
|
OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
| 3,042,817
| null | 1
|
InChI=1S/C24H31N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-4,7-12,28H,5-6,13-20H2
| -1
|
R13|R19|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3794
|
chembl12628
|
2-[4-[3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol
|
OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
| 4,913,274
| null | 1
|
InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2
| -1
|
R13|R19|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3795
|
unii-1o8a15g935 component bjwapforupuxrj-sfhvurjksa-n
|
2-[4-[3-[(9s)-6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
| 76,960,129
| null | 1
|
InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2/t18-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3796
|
zinc22588438
|
2-[2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
|
OCCOCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| 76,957,799
| null | 1
|
InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2/t23-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3799
|
l-mannitol
|
(2s,3s,4s,5s)-hexane-1,2,3,4,5,6-hexol
|
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
| 136,460
| null | 0
|
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3801
| null | null |
ON1C=C(NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1
| null | 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/h1-5,8-10,12-13,21,24H,6-7,11H2
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3802
|
flutroline
|
(1s)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
|
O[C@@H](CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1
| 76,966,633
| null | 1
|
InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2/t27-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3805
|
(+)-threo-mefloquine
|
(s)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2s)-piperidin-2-yl]methanol
|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
| 3,000,516
| 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-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_3815
|
zinc8214362
|
2-azido-n-[(1s,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
|
[N-]=[N+]=NCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
| 124,328,799
| 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)/t9-,11-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_3821
|
sibopirdine
|
8,8-bis(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
|
c1cnc2c(c1)C(Cc1ccncc1)(Cc1ccncc1)c1cccnc1-2
| 195,376
| null | 1
|
InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2
| -1
|
R13|R19|R6|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_3832
|
clonazepam
|
(2r)-2-benzylsulfanyl-n-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
|
CC(C)Oc1cccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)c1
| 100,002,802
| null | 1
|
InChI=1S/C22H29NO2S/c1-17(2)25-21-13-7-11-19(15-21)12-8-14-23-22(24)18(3)26-16-20-9-5-4-6-10-20/h4-7,9-11,13,15,17-18H,8,12,14,16H2,1-3H3,(H,23,24)/t18-/m1/s1
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3834
|
valproic acid
|
(2r)-2-benzylsulfanyl-n-[3-(4-propan-2-ylphenyl)propyl]propanamide
|
CC(C)c1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1
| 100,003,121
| null | 1
|
InChI=1S/C22H29NOS/c1-17(2)21-13-11-19(12-14-21)10-7-15-23-22(24)18(3)25-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,17-18H,7,10,15-16H2,1-3H3,(H,23,24)/t18-/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3837
|
famotidine
|
n-[(1r)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-phenylsulfanylpropanamide
|
CC1CCN(c2ccc([C@@H](C)NC(=O)CCSc3ccccc3)cc2)CC1
| 100,003,325
| null | 1
|
InChI=1S/C23H30N2OS/c1-18-12-15-25(16-13-18)21-10-8-20(9-11-21)19(2)24-23(26)14-17-27-22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3,(H,24,26)/t19-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3840
|
norethindrone
|
2-[(4-methoxyphenyl)methylsulfanyl]-n-[3-(2-propoxyphenyl)propyl]acetamide
|
CCCOc1ccccc1CCCNC(=O)CSCc1ccc(OC)cc1
| 100,004,536
| null | 0
|
InChI=1S/C22H29NO3S/c1-3-15-26-21-9-5-4-7-19(21)8-6-14-23-22(24)17-27-16-18-10-12-20(25-2)13-11-18/h4-5,7,9-13H,3,6,8,14-17H2,1-2H3,(H,23,24)
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3841
|
pentazocine
|
2-chloro-4-nitro-n-[3-(2-propoxyphenyl)propyl]benzamide
|
CCCOc1ccccc1CCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
| 100,004,736
| null | 1
|
InChI=1S/C19H21ClN2O4/c1-2-12-26-18-8-4-3-6-14(18)7-5-11-21-19(23)16-10-9-15(22(24)25)13-17(16)20/h3-4,6,8-10,13H,2,5,7,11-12H2,1H3,(H,21,23)
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3851
|
testolactone
|
ethyl (4r)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,5-dioxo-4,6-dihydro-3h-pyrano[3,2-c]pyridine-8-carboxylate
|
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc2c(c1)n(C)c(=O)n2C
| 100,005,407
| null | 0
|
InChI=1S/C20H19N3O6/c1-4-28-19(26)12-9-21-18(25)16-11(8-15(24)29-17(12)16)10-5-6-13-14(7-10)23(3)20(27)22(13)2/h5-7,9,11H,4,8H2,1-3H3,(H,21,25)/t11-/m1/s1
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3852
|
procaine
|
ethyl (4s)-4-(7-chloro-1,3-benzodioxol-5-yl)-2,5-dioxo-4,6-dihydro-3h-pyrano[3,2-c]pyridine-8-carboxylate
|
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(Cl)c2c(c1)OCO2
| 100,004,914
| null | 1
|
InChI=1S/C18H14ClNO7/c1-2-24-18(23)10-6-20-17(22)14-9(5-13(21)27-15(10)14)8-3-11(19)16-12(4-8)25-7-26-16/h3-4,6,9H,2,5,7H2,1H3,(H,20,22)/t9-/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3864
|
colchicine
|
(2r)-2-benzylsulfanyl-n-[3-(4-ethoxyphenyl)propyl]propanamide
|
CCOc1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1
| 100,002,833
| null | 0
|
InChI=1S/C21H27NO2S/c1-3-24-20-13-11-18(12-14-20)10-7-15-22-21(23)17(2)25-16-19-8-5-4-6-9-19/h4-6,8-9,11-14,17H,3,7,10,15-16H2,1-2H3,(H,22,23)/t17-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3865
|
teniposide
|
(2s)-n-[3-(4-ethoxyphenyl)propyl]-2-(4-methylphenyl)sulfanylpropanamide
|
CCOc1ccc(CCCNC(=O)[C@H](C)Sc2ccc(C)cc2)cc1
| 100,005,396
| null | 1
|
InChI=1S/C21H27NO2S/c1-4-24-19-11-9-18(10-12-19)6-5-15-22-21(23)17(3)25-20-13-7-16(2)8-14-20/h7-14,17H,4-6,15H2,1-3H3,(H,22,23)/t17-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3866
|
primidone
|
2-chloro-n-[3-(4-ethoxyphenyl)propyl]-5-nitrobenzamide
|
CCOc1ccc(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
| 100,004,909
| null | 1
|
InChI=1S/C18H19ClN2O4/c1-2-25-15-8-5-13(6-9-15)4-3-11-20-18(22)16-12-14(21(23)24)7-10-17(16)19/h5-10,12H,2-4,11H2,1H3,(H,20,22)
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3879
|
pyridostigmine bromide
|
2-chloro-n-[(1r)-1-(2,4-dimethylphenyl)propyl]-5-nitrobenzamide
|
CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1C
| 100,004,991
| null | 1
|
InChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-10-13(21(23)24)6-8-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)/t17-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3880
|
quazepam
|
2-chloro-n-[(1r)-1-(3,4-dimethoxyphenyl)propyl]-5-nitrobenzamide
|
CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC)c(OC)c1
| 100,004,999
| null | 1
|
InChI=1S/C18H19ClN2O5/c1-4-15(11-5-8-16(25-2)17(9-11)26-3)20-18(22)13-10-12(21(23)24)6-7-14(13)19/h5-10,15H,4H2,1-3H3,(H,20,22)/t15-/m1/s1
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3882
|
saquinavir
|
(2r)-2-(2,5-dimethyl-n-methylsulfonylanilino)-n-[(1s)-1-(3,4-dimethylphenyl)ethyl]butanamide
|
CC[C@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O
| 100,060,787
| null | 0
|
InChI=1S/C23H32N2O3S/c1-8-21(23(26)24-19(6)20-12-11-16(3)18(5)14-20)25(29(7,27)28)22-13-15(2)9-10-17(22)4/h9-14,19,21H,8H2,1-7H3,(H,24,26)/t19-,21+/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3883
|
flurazepam
|
n-[(1s)-1-(3,4-dimethylphenyl)propyl]-3-phenylsulfanylpropanamide
|
CC[C@H](NC(=O)CCSc1ccccc1)c1ccc(C)c(C)c1
| 100,003,393
| null | 1
|
InChI=1S/C20H25NOS/c1-4-19(17-11-10-15(2)16(3)14-17)21-20(22)12-13-23-18-8-6-5-7-9-18/h5-11,14,19H,4,12-13H2,1-3H3,(H,21,22)/t19-/m0/s1
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3884
|
oxacillin
|
n-[(1s)-1-(3,4-dimethylphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
|
CC[C@H](NC(=O)CSCc1ccc(OC)cc1)c1ccc(C)c(C)c1
| 100,004,607
| null | 0
|
InChI=1S/C21H27NO2S/c1-5-20(18-9-6-15(2)16(3)12-18)22-21(23)14-25-13-17-7-10-19(24-4)11-8-17/h6-12,20H,5,13-14H2,1-4H3,(H,22,23)/t20-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3885
|
desipramine
|
(2r)-2-benzylsulfanyl-n-[(1s)-1-(3,4-dimethoxyphenyl)propyl]propanamide
|
CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(OC)c(OC)c1
| 100,002,995
| null | 1
|
InChI=1S/C21H27NO3S/c1-5-18(17-11-12-19(24-3)20(13-17)25-4)22-21(23)15(2)26-14-16-9-7-6-8-10-16/h6-13,15,18H,5,14H2,1-4H3,(H,22,23)/t15-,18+/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3886
|
amphetamine
|
(2r)-2-benzylsulfanyl-n-[(1s)-1-(4-methylsulfonylphenyl)propyl]propanamide
|
CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1
| 100,003,007
| null | 1
|
InChI=1S/C20H25NO3S2/c1-4-19(17-10-12-18(13-11-17)26(3,23)24)21-20(22)15(2)25-14-16-8-6-5-7-9-16/h5-13,15,19H,4,14H2,1-3H3,(H,21,22)/t15-,19+/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3887
|
carbamazepine
|
(2r)-n-[(1s)-1-(2,4-dimethylphenyl)propyl]-2-phenylsulfanylpropanamide
|
CC[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc(C)cc1C
| 100,002,554
| null | 1
|
InChI=1S/C20H25NOS/c1-5-19(18-12-11-14(2)13-15(18)3)21-20(22)16(4)23-17-9-7-6-8-10-17/h6-13,16,19H,5H2,1-4H3,(H,21,22)/t16-,19+/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3888
|
triamterene
|
(2s)-2-(4-methylphenyl)sulfanyl-n-[(1s)-1-(4-methylsulfonylphenyl)propyl]propanamide
|
CC[C@H](NC(=O)[C@H](C)Sc1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1
| 100,005,546
| null | 0
|
InChI=1S/C20H25NO3S2/c1-5-19(16-8-12-18(13-9-16)26(4,23)24)21-20(22)15(3)25-17-10-6-14(2)7-11-17/h6-13,15,19H,5H2,1-4H3,(H,21,22)/t15-,19-/m0/s1
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3889
|
pyrimethamine
|
2-chloro-n-[(1s)-1-(2,4-dimethylphenyl)propyl]-5-nitrobenzamide
|
CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1C
| 100,004,993
| null | 1
|
InChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-10-13(21(23)24)6-8-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)/t17-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3890
|
mannitol
|
4-[(4-chlorophenyl)sulfanylmethyl]-n-[(1s)-1-(3,4-dimethylphenyl)propyl]benzamide
|
CC[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(C)c(C)c1
| 100,000,453
| null | 0
|
InChI=1S/C25H26ClNOS/c1-4-24(21-8-5-17(2)18(3)15-21)27-25(28)20-9-6-19(7-10-20)16-29-23-13-11-22(26)12-14-23/h5-15,24H,4,16H2,1-3H3,(H,27,28)/t24-/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3891
|
sulfadiazine
|
n-[(1s)-1-(3,4-dimethylphenyl)propyl]-3-methyl-4-nitrobenzamide
|
CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)c(C)c1
| 100,005,215
| null | 1
|
InChI=1S/C19H22N2O3/c1-5-17(15-7-6-12(2)13(3)10-15)20-19(22)16-8-9-18(21(23)24)14(4)11-16/h6-11,17H,5H2,1-4H3,(H,20,22)/t17-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3908
|
nalidixic acid
|
methyl 4-hydroxy-5-[(1s)-3-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-oxopropyl]-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,004,421
| null | 1
|
InChI=1S/C20H21NO9/c1-26-13-6-10(7-14-18(13)30-5-4-29-14)11(8-15(22)27-2)16-17(23)12(20(25)28-3)9-21-19(16)24/h6-7,9,11H,4-5,8H2,1-3H3,(H2,21,23,24)/t11-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3909
|
naltrexone
|
methyl 4-hydroxy-5-[(1s)-1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,004,428
| null | 1
|
InChI=1S/C17H17NO7/c1-24-13(20)7-11(9-3-5-10(19)6-4-9)14-15(21)12(17(23)25-2)8-18-16(14)22/h3-6,8,11,19H,7H2,1-2H3,(H2,18,21,22)/t11-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3910
|
dextromethorphan
|
methyl (3s)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
|
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
| 100,003,008
| null | 1
|
InChI=1S/C26H29NO7/c1-16-12-22(30)25(26(32)27(16)11-10-17-4-7-20(29)8-5-17)21(14-24(31)34-3)18-6-9-23(33-2)19(13-18)15-28/h4-9,12-13,21,28-30H,10-11,14-15H2,1-3H3/t21-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3911
|
enflurane
|
methyl (3s)-3-(1,3-benzodioxol-5-yl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)propanoate
|
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2
| 100,003,226
| null | 1
|
InChI=1S/C18H16O7/c1-21-18(20)6-11(10-2-3-14-15(4-10)23-8-22-14)12-5-16-17(7-13(12)19)25-9-24-16/h2-5,7,11,19H,6,8-9H2,1H3/t11-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3912
|
codeine
|
methyl (3s)-3-(3-bromophenyl)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
|
COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
| 100,002,828
| null | 1
|
InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21-/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3913
|
chloroquine
|
methyl (3s)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
|
COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
| 100,002,719
| null | 1
|
InChI=1S/C29H28O8/c1-33-19-13-11-18(12-14-19)15-16-36-28-20(8-6-10-24(28)34-2)22(17-25(30)35-3)26-27(31)21-7-4-5-9-23(21)37-29(26)32/h4-14,22,31H,15-17H2,1-3H3/t22-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3914
|
meloxicam
|
methyl 4-hydroxy-5-[(1s)-3-methoxy-3-oxo-1-phenylpropyl]-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,004,051
| null | 0
|
InChI=1S/C17H17NO6/c1-23-13(19)8-11(10-6-4-3-5-7-10)14-15(20)12(17(22)24-2)9-18-16(14)21/h3-7,9,11H,8H2,1-2H3,(H2,18,20,21)/t11-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3916
|
chlorpromazine
|
methyl 4-hydroxy-5-[(3s)-1-methoxy-5-methyl-1-oxohexan-3-yl]-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@H](CC(C)C)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,002,726
| null | 1
|
InChI=1S/C15H21NO6/c1-8(2)5-9(6-11(17)21-3)12-13(18)10(15(20)22-4)7-16-14(12)19/h7-9H,5-6H2,1-4H3,(H2,16,18,19)/t9-/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3917
|
epinephrine
|
methyl (3s)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-quinolin-4-ylpropanoate
|
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnc2ccccc12
| 100,000,838
| null | 0
|
InChI=1S/C27H26N2O5/c1-17-15-24(31)26(27(33)29(17)14-12-18-7-9-19(30)10-8-18)22(16-25(32)34-2)20-11-13-28-23-6-4-3-5-21(20)23/h3-11,13,15,22,30-31H,12,14,16H2,1-2H3/t22-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3918
|
hydrocortisone
|
methyl 5-[(1r)-1-(7-chloro-1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,003,640
| null | 0
|
InChI=1S/C18H16ClNO8/c1-25-13(21)5-9(8-3-11(19)16-12(4-8)27-7-28-16)14-15(22)10(18(24)26-2)6-20-17(14)23/h3-4,6,9H,5,7H2,1-2H3,(H2,20,22,23)/t9-/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3919
|
methamphetamine
|
methyl (3r)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
|
COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)oc1=O
| 100,001,206
| null | 1
|
InChI=1S/C19H22O8/c1-10-6-13(20)18(19(22)27-10)12(8-17(21)26-5)11-7-15(24-3)16(25-4)9-14(11)23-2/h6-7,9,12,20H,8H2,1-5H3/t12-/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3920
|
lamotrigine
|
methyl (3r)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
|
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
| 100,003,878
| null | 1
|
InChI=1S/C29H30N2O9/c1-36-23-7-17(8-24-29(23)39-15-38-24)20(10-26(34)37-2)28-27(35)22(32)9-19(40-28)14-30-11-16-6-18(13-30)21-4-3-5-25(33)31(21)12-16/h3-5,7-9,16,18,20,35H,6,10-15H2,1-2H3/t16-,18+,20+/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3921
|
salbutamol
|
methyl (3r)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(4-propan-2-ylphenyl)propanoate
|
COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
| 100,002,083
| null | 0
|
InChI=1S/C30H34N2O6/c1-18(2)20-7-9-21(10-8-20)24(13-28(35)37-3)30-29(36)26(33)12-23(38-30)17-31-14-19-11-22(16-31)25-5-4-6-27(34)32(25)15-19/h4-10,12,18-19,22,24,36H,11,13-17H2,1-3H3/t19-,22+,24+/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3922
|
enalapril
|
methyl (3r)-3-(1,3-benzodioxol-5-yl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)propanoate
|
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2
| 100,003,222
| null | 0
|
InChI=1S/C18H16O7/c1-21-18(20)6-11(10-2-3-14-15(4-10)23-8-22-14)12-5-16-17(7-13(12)19)25-9-24-16/h2-5,7,11,19H,6,8-9H2,1H3/t11-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3923
|
cocaine
|
methyl (3r)-3-(3-bromophenyl)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
|
COC(=O)C[C@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
| 100,002,826
| null | 1
|
InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21+/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3924
|
clonidine
|
methyl (3r)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-phenylpropanoate
|
COC(=O)C[C@H](c1ccccc1)c1c(O)cc(C)oc1=O
| 100,002,803
| null | 1
|
InChI=1S/C16H16O5/c1-10-8-13(17)15(16(19)21-10)12(9-14(18)20-2)11-6-4-3-5-7-11/h3-8,12,17H,9H2,1-2H3/t12-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3925
|
caffeine
|
methyl 4-hydroxy-5-[(1r)-3-methoxy-3-oxo-1-pyridin-3-ylpropyl]-6-oxo-1h-pyridine-3-carboxylate
|
COC(=O)C[C@H](c1cccnc1)c1c(O)c(C(=O)OC)c[nH]c1=O
| 100,002,519
| null | 1
|
InChI=1S/C16H16N2O6/c1-23-12(19)6-10(9-4-3-5-17-7-9)13-14(20)11(16(22)24-2)8-18-15(13)21/h3-5,7-8,10H,6H2,1-2H3,(H2,18,20,21)/t10-/m1/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3926
|
ritonavir
|
methyl (3r)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
|
COC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCCCC2)cc(=O)c1O
| 100,005,076
| null | 0
|
InChI=1S/C19H25N3O5/c1-21-11-13(10-20-21)15(9-17(24)26-2)19-18(25)16(23)8-14(27-19)12-22-6-4-3-5-7-22/h8,10-11,15,25H,3-7,9,12H2,1-2H3/t15-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3927
|
perphenazine
|
methyl (3r)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-(4-oxochromen-3-yl)propanoate
|
COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
| 100,004,748
| null | 1
|
InChI=1S/C27H25NO7/c1-16-13-22(30)25(27(33)28(16)12-11-17-7-9-18(29)10-8-17)20(14-24(31)34-2)21-15-35-23-6-4-3-5-19(23)26(21)32/h3-10,13,15,20,29-30H,11-12,14H2,1-2H3/t20-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3944
|
stavudine
|
n-[3-(3,4-dihydro-2h-quinolin-1-yl)propyl]-3,4,5-trimethoxybenzamide
|
COc1cc(C(=O)NCCCN2CCCc3ccccc32)cc(OC)c1OC
| 100,005,155
| null | 1
|
InChI=1S/C22H28N2O4/c1-26-19-14-17(15-20(27-2)21(19)28-3)22(25)23-11-7-13-24-12-6-9-16-8-4-5-10-18(16)24/h4-5,8,10,14-15H,6-7,9,11-13H2,1-3H3,(H,23,25)
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3945
|
ropinirole
|
3,4,5-trimethoxy-n-[(4r)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide
|
COc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc(OC)c1OC
| 100,005,095
| null | 1
|
InChI=1S/C22H27NO5/c1-13-7-8-15-16(12-22(2,3)28-17(15)9-13)23-21(24)14-10-18(25-4)20(27-6)19(11-14)26-5/h7-11,16H,12H2,1-6H3,(H,23,24)/t16-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3946
|
streptomycin
|
(2r)-n-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
|
COc1cc(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)ccc1OC(C)C
| 100,005,297
| null | 0
|
InChI=1S/C21H27NO3S/c1-14(2)25-19-11-8-17(12-20(19)24-5)13-22-21(23)16(4)26-18-9-6-15(3)7-10-18/h6-12,14,16H,13H2,1-5H3,(H,22,23)/t16-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3952
|
diphenhydramine
|
(2s)-2-benzylsulfanyl-n-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-n-methylpropanamide
|
COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)SCc3ccccc3)n2)c(OC)c1
| 100,003,100
| null | 1
|
InChI=1S/C22H25N3O4S/c1-15(30-14-16-8-6-5-7-9-16)22(26)25(2)13-20-23-21(24-29-20)18-11-10-17(27-3)12-19(18)28-4/h5-12,15H,13-14H2,1-4H3/t15-/m0/s1
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3953
|
doxorubicin
|
2-[(3-chlorophenyl)methylsulfanyl]-n-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
|
COc1ccc(-c2noc(CNC(=O)CSCc3cccc(Cl)c3)n2)cc1
| 100,001,690
| null | 0
|
InChI=1S/C19H18ClN3O3S/c1-25-16-7-5-14(6-8-16)19-22-18(26-23-19)10-21-17(24)12-27-11-13-3-2-4-15(20)9-13/h2-9H,10-12H2,1H3,(H,21,24)
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3954
|
norepinephrine
|
n-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
|
COc1ccc(-c2noc(CNC(=O)CSCc3ccccc3C)n2)c(OC)c1
| 100,000,951
| null | 0
|
InChI=1S/C21H23N3O4S/c1-14-6-4-5-7-15(14)12-29-13-19(25)22-11-20-23-21(24-28-20)17-9-8-16(26-2)10-18(17)27-3/h4-10H,11-13H2,1-3H3,(H,22,25)
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3956
|
cladribine
|
2-[(3-chlorophenyl)methylsulfanyl]-n-[3-(4-methoxyphenyl)propyl]acetamide
|
COc1ccc(CCCNC(=O)CSCc2cccc(Cl)c2)cc1
| 100,001,546
| null | 1
|
InChI=1S/C19H22ClNO2S/c1-23-18-9-7-15(8-10-18)5-3-11-21-19(22)14-24-13-16-4-2-6-17(20)12-16/h2,4,6-10,12H,3,5,11,13-14H2,1H3,(H,21,22)
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3958
|
omeprazole
|
n-[(4s)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
|
COc1ccc(CSCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1
| 100,004,594
| null | 0
|
InChI=1S/C22H27NO4S/c1-22(2)12-19(18-10-9-17(26-4)11-20(18)27-22)23-21(24)14-28-13-15-5-7-16(25-3)8-6-15/h5-11,19H,12-14H2,1-4H3,(H,23,24)/t19-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_3960
|
levorphanol
|
(e)-n-(3-chloro-4-methoxyphenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
|
COc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1Cl
| 100,003,918
| null | 1
|
InChI=1S/C20H16ClNO3/c1-24-19-10-9-15(12-18(19)21)22-20(23)17(13-16-8-5-11-25-16)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23)/b17-13+
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_4004
|
midazolam
|
(e)-3-(furan-2-yl)-n-[(4s)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylprop-2-enamide
|
COc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)CC(C)(C)O2
| 100,004,192
| null | 1
|
InChI=1S/C25H25NO4/c1-25(2)16-22(21-14-18(28-3)11-12-23(21)30-25)26-24(27)20(15-19-10-7-13-29-19)17-8-5-4-6-9-17/h4-15,22H,16H2,1-3H3,(H,26,27)/b20-15+/t22-/m0/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_4008
|
estazolam
|
n-[3-(2-methoxyphenyl)propyl]-3-phenylsulfanylpropanamide
|
COc1ccccc1CCCNC(=O)CCSc1ccccc1
| 100,003,261
| null | 1
|
InChI=1S/C19H23NO2S/c1-22-18-12-6-5-8-16(18)9-7-14-20-19(21)13-15-23-17-10-3-2-4-11-17/h2-6,8,10-12H,7,9,13-15H2,1H3,(H,20,21)
| -1
|
R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_4009
|
phenytoin
|
2-[(4-chlorophenyl)methylsulfanyl]-n-[3-(2-methoxyphenyl)propyl]acetamide
|
COc1ccccc1CCCNC(=O)CSCc1ccc(Cl)cc1
| 100,001,775
| null | 1
|
InChI=1S/C19H22ClNO2S/c1-23-18-7-3-2-5-16(18)6-4-12-21-19(22)14-24-13-15-8-10-17(20)11-9-15/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,21,22)
| -1
|
R16|R16|R10|R10|
|
training
| null | 1
| 2,208
|
B3DB_classification_4010
|
cimetidine
|
(2r)-2-benzylsulfanyl-n-[3-(2-methoxyphenyl)propyl]propanamide
|
COc1ccccc1CCCNC(=O)[C@@H](C)SCc1ccccc1
| 100,002,756
| null | 0
|
InChI=1S/C20H25NO2S/c1-16(24-15-17-9-4-3-5-10-17)20(22)21-14-8-12-18-11-6-7-13-19(18)23-2/h3-7,9-11,13,16H,8,12,14-15H2,1-2H3,(H,21,22)/t16-/m1/s1
| -1
|
R16|R10|
|
training
| null | 1
| 2,208
|
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