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_630
|
2-(5,6-dichloroindazol-1-yl)ethanamine
|
2-(5,6-dichloroindazol-1-yl)ethanamine
|
NCCn1ncc2cc(Cl)c(Cl)cc21
| 44,214,615
| 0.11
| 1
|
InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2
| null |
R2|R2|R8|R27|R43|R47|R48|
|
training
| null | 204
| 1
|
B3DB_classification_634
|
s111
|
(e)-1-fluoro-2-[(e)-2-fluoroethenoxy]ethene
|
F/C=C/O/C=C/F
| 87,737,353
| 0.13
| 1
|
InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1+,4-2+
| null |
R2|R2|R25|R27|R46|R47|
|
training
| null | 205
| 3
|
B3DB_classification_635
| null | null |
F/C=C\O/C=C/F
| null | 0.13
| 1
|
InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1-,4-2+
| null |
R48|
|
training
| null | 205
| 3
|
B3DB_classification_636
|
fluorovinyl ether
|
1-fluoro-2-(2-fluoroethenoxy)ethene
|
FC=COC=CF
| 57,162,790
| 0.13
| 1
|
InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H
| null |
R8|
|
training
| null | 205
| 3
|
B3DB_classification_647
|
7-k08
| null |
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
| null | 0.16
| 1
|
InChI=1S/C18H24ClF3N4O/c19-15-12-14(18(20,21)22)13-16(23-15)25-10-8-24(9-11-25)5-1-2-6-26-7-3-4-17(26)27/h12-13H,1-11H2
| null |
R43|
|
training
| null | 206
| 4
|
B3DB_classification_648
|
org13011
|
1-[4-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butyl]pyrrolidin-2-one
|
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1
| 9,907,401
| 0.16
| 1
|
InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2
| null |
R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40|
|
training
| null | 206
| 4
|
B3DB_classification_712
|
364079-69-6
|
2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1h-pyrimidin-6-one
|
CC(C)(C)c1nc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)cc(C(F)(F)F)n1
| 9,916,104
| 0.3
| 1
|
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
| null |
R25|R47|R4|R2|R2|R8|R27|R40|
|
training
| null | 206
| 4
|
B3DB_classification_851
|
chembl382773
|
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one
|
Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1
| 15,949,564
| 0.57
| 1
|
InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3
| null |
R18|R26|R27|
|
training
| null | 206
| 4
|
B3DB_classification_650
|
4-chlorobenzotrifluoride
|
1-chloro-4-(trifluoromethyl)benzene
|
FC(F)(F)c1ccc(Cl)cc1
| 7,394
| 0.17
| 1
|
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 207
| 7
|
B3DB_classification_1237
|
phenaglycodol
|
2-(4-chlorophenyl)-3-methylbutane-2,3-diol
|
CC(C)(O)C(C)(O)c1ccc(Cl)cc1
| 6,617
| null | 1
|
InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_1238
|
metaglycodol
|
2-(3-chlorophenyl)-3-methylbutane-2,3-diol
|
CC(C)(O)C(C)(O)c1cccc(Cl)c1
| 26,369
| null | 1
|
InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_1239
|
fenpentadiol
|
2-(4-chlorophenyl)-4-methylpentane-2,4-diol
|
CC(C)(O)CC(C)(O)c1ccc(Cl)cc1
| 85,896
| null | 1
|
InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_6084
|
unii-n3o8l7r66h
|
(2r)-2-(4-chlorophenyl)-4-methylpentane-2,4-diol
|
CC(C)(O)C[C@@](C)(O)c1ccc(Cl)cc1
| 76,959,379
| null | 1
|
InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3/t12-/m1/s1
| null |
R24|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_6085
|
zinc2041240
|
(2s)-2-(4-chlorophenyl)-3-methylbutane-2,3-diol
|
CC(C)(O)[C@@](C)(O)c1ccc(Cl)cc1
| 76,964,004
| null | 1
|
InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3/t11-/m0/s1
| null |
R24|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_6086
|
metaglycodol
|
(2s)-2-(3-chlorophenyl)-3-methylbutane-2,3-diol
|
CC(C)(O)[C@@](C)(O)c1cccc(Cl)c1
| 76,966,954
| null | 1
|
InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3/t11-/m0/s1
| null |
R24|R27|R30|
|
training
| null | 207
| 7
|
B3DB_classification_653
|
gw406381
|
2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
|
CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
| 9,832,687
| 0.18
| 1
|
InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 208
| 1
|
B3DB_classification_655
|
repinotan
| null |
O=C1c2ccccc2S(=O)(=O)N1CCCCN[C@H]1CCc2ccccc2O1
| null | 0.18
| 1
|
InChI=1S/C20H22N2O4S/c23-20-16-8-2-4-10-18(16)27(24,25)22(20)14-6-5-13-21-19-12-11-15-7-1-3-9-17(15)26-19/h1-4,7-10,19,21H,5-6,11-14H2/t19-/m1/s1
| null |
R18|R26|R27|
|
training
| null | 209
| 24
|
B3DB_classification_821
|
buspirone
|
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 2,477
| 0.5
| 1
|
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
| null |
R18|R26|R27|R40|R12|R25|R35|R39|R47|R50|R21|R27|R43|R2|R2|R8|R27|R5|
|
training
| null | 209
| 24
|
B3DB_classification_1324
|
gepirone
|
4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydron;chloride
|
CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
| 55,191
| null | 1
|
InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2249
|
lesopitron
|
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
|
Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
| 60,813
| null | 1
|
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2403
|
adatanserin
|
n-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
|
O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
| 130,918
| null | 1
|
InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2405
|
dopamantine
|
n-[2-(3,4-dihydroxyphenyl)ethyl]adamantane-1-carboxamide
|
O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2
| 38,361
| null | 1
|
InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2435
|
tiospirone
|
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
| 55,752
| null | 1
|
InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2468
|
ziprasidone
|
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
|
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
| 60,854
| null | 1
|
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
| -1
|
R1|R13|R19|R6|R15|R23|R24|R26|R27|R27|R27|R27|R30|R30|R34|
|
training
| null | 209
| 24
|
B3DB_classification_2491
|
perospirone
|
(3ar,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
|
O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
| 115,368
| null | 1
|
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+
| -1
|
R1|R6|R24|R27|R27|R30|R30|R37|
|
training
| null | 209
| 24
|
B3DB_classification_2492
|
tandospirone
|
2-hydroxypropane-1,2,3-tricarboxylic acid;(1r,2s,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
|
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 91,273
| null | 1
|
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
| -1
|
R1|R27|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2493
|
zalospirone
|
(1s,2s,6r,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
|
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 163,925
| null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+
| -1
|
R1|R27|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2494
|
ipsapirone
|
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
|
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 56,971
| null | 1
|
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_2495
|
revospirone
|
1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
|
O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1
| 72,024
| null | 1
|
InChI=1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 209
| 24
|
B3DB_classification_3737
| null | null |
O=C1C2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| null | null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17-,18-,19-,20-,21?/m0/s1
| -1
|
R13|
|
training
| null | 209
| 24
|
B3DB_classification_3771
|
(2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
|
(2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
|
O=C1[C@H]2C3CCC(C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 138,113,596
| null | 1
|
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15?,16?,17-,18-/m0/s1
| -1
|
R13|
|
training
| null | 209
| 24
|
B3DB_classification_3772
|
zinc100029668
|
(3as,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
|
O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
| 98,045,182
| null | 1
|
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18-/m0/s1
| -1
|
R13|
|
training
| null | 209
| 24
|
B3DB_classification_4648
|
zalospirone
|
4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
|
O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 9,804,072
| null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2
| -1
|
R19|R27|
|
training
| null | 209
| 24
|
B3DB_classification_4649
|
sm-9018 (free base)
|
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
|
O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
| 14,096,625
| null | 1
|
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2
| -1
|
R19|R14|R23|R27|
|
training
| null | 209
| 24
|
B3DB_classification_5001
|
schembl247562
|
(1r,2r,6s,7s,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
|
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 9,802,195
| null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18+,19-,20+,21-
| null |
R6|
|
training
| null | 209
| 24
|
B3DB_classification_5002
|
tandospirone
|
(1r,2r,6s,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
|
O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 5,282,466
| null | 1
|
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17-,18+
| null |
R6|R24|
|
training
| null | 209
| 24
|
B3DB_classification_6763
|
schembl17256233
|
(1s,2r,6s,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
|
O=C1[C@@H]2[C@H]3C=C[C@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 6,918,039
| null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20+,21-
| null |
R24|
|
training
| null | 209
| 24
|
B3DB_classification_7689
|
zalospirone
| null |
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| null | null | 1
|
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19-,20+,21+/m0/s1
| null |
R27|R30|
|
training
| null | 209
| 24
|
B3DB_classification_7690
|
tandospirone
|
(1s,2r,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
|
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 124,784,899
| null | 1
|
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17+,18+/m0/s1
| null |
R27|R30|
|
training
| null | 209
| 24
|
B3DB_classification_7749
|
ziprasidone
|
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1h-indol-2-ol
|
Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1
| 16,760,212
| null | 1
|
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11-13,23,27H,5-10H2
| null |
R37|
|
training
| null | 209
| 24
|
B3DB_classification_659
|
2-(3'-iodo-4'-aminophenyl)-6-hydroxybenzothiazole
|
2-(4-amino-3-iodophenyl)-1,3-benzothiazol-6-ol
|
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I
| 10,451,635
| 0.2
| 1
|
InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2
| null |
R45|R36|R21|R25|R27|R43|R46|R47|R2|R2|R8|R27|
|
training
| null | 210
| 1
|
B3DB_classification_662
|
methoxyflurane
|
2,2-dichloro-1,1-difluoro-1-methoxyethane
|
COC(F)(F)C(Cl)Cl
| 4,116
| 0.2
| 1
|
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
| null |
R3|R38|R25|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|R12|R35|R36|R39|R43|R44|R49|R5|
|
training
| null | 211
| 14
|
B3DB_classification_696
|
teflurane
|
2-bromo-1,1,1,2-tetrafluoroethane
|
FC(Br)C(F)(F)F
| 31,300
| 0.27
| 1
|
InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H
| null |
R41|R3|R38|R40|R11|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R49|R2|R2|R8|R27|
|
training
| null | 211
| 14
|
B3DB_classification_700
|
lin_train_55
|
3-bromo-1,1,1,3-tetrafluoropropane
|
FC(Br)CC(F)(F)F
| 23,235,109
| 0.27
| 1
|
InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2
| null |
R12|R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|
|
training
| null | 211
| 14
|
B3DB_classification_701
|
zinc40135788
|
(2r)-2-bromo-1,1,1,2-tetrafluoroethane
|
F[C@H](Br)C(F)(F)F
| 76,961,009
| 0.27
| 1
|
InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1
| null |
R48|
|
training
| null | 211
| 14
|
B3DB_classification_710
|
halothane
|
2-bromo-2-chloro-1,1,1-trifluoroethane
|
FC(F)(F)C(Cl)Br
| 3,562
| 0.3
| 1
|
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
| null |
R47|R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R11|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R46|R49|R5|
|
training
| null | 211
| 14
|
B3DB_classification_744
|
lin_train_45
|
3-bromo-3-chloro-1,1,1-trifluoropropane
|
FC(F)(F)CC(Cl)Br
| 18,356,503
| 0.35
| 1
|
InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2
| null |
R2|R2|R8|R27|R40|R12|R21|R25|R27|R43|R46|R47|
|
training
| null | 211
| 14
|
B3DB_classification_746
|
4-bromo-4-chloro-1,1,1- trifluoro-butane
| null |
FC(F)(F)CCC(Cl)Br
| null | 0.35
| 1
|
InChI=1S/C4H5BrClF3/c5-3(6)1-2-4(7,8)9/h3H,1-2H2
| null |
R2|R2|R25|R27|R46|
|
training
| null | 211
| 14
|
B3DB_classification_747
|
(r)-halothane
|
(2r)-2-bromo-2-chloro-1,1,1-trifluoroethane
|
FC(F)(F)[C@H](Cl)Br
| 445,258
| 0.35
| 1
|
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1
| null |
R48|
|
training
| null | 211
| 14
|
B3DB_classification_1973
|
roflurane
|
2-bromo-1,1,2-trifluoro-1-methoxyethane
|
COC(F)(F)C(F)Br
| 12,676
| null | 1
|
InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 211
| 14
|
B3DB_classification_3351
|
zinc1481917
|
(2s)-2-bromo-1,1,2-trifluoro-1-methoxyethane
|
COC(F)(F)[C@@H](F)Br
| 76,965,044
| null | 1
|
InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3/t2-/m1/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 211
| 14
|
B3DB_classification_3651
|
zinc100036716
|
(3s)-3-bromo-3-chloro-1,1,1-trifluoropropane
|
FC(F)(F)C[C@@H](Cl)Br
| 98,047,001
| null | 1
|
InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1
| -1
|
R13|
|
training
| null | 211
| 14
|
B3DB_classification_3652
|
(s)-halothane
|
(2s)-2-bromo-2-chloro-1,1,1-trifluoroethane
|
FC(F)(F)[C@@H](Cl)Br
| 4,369,439
| null | 1
|
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1
| -1
|
R13|R9|R27|R30|
|
training
| null | 211
| 14
|
B3DB_classification_3658
|
teflurane
|
(2s)-2-bromo-1,1,1,2-tetrafluoroethane
|
F[C@@H](Br)C(F)(F)F
| 76,961,008
| null | 1
|
InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m1/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 211
| 14
|
B3DB_classification_3659
|
teflurane
| null |
F[C@@H](Br)CC(F)(F)F
| null | null | 1
|
InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1
| -1
|
R13|R9|R24|
|
training
| null | 211
| 14
|
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