NO.
int64 1
7.81k
| compound_name
stringlengths 1
325
⌀ | IUPAC_name
stringlengths 4
616
⌀ | SMILES
stringlengths 1
383
| CID
float64 11
155M
⌀ | logBB
float64 -2.69
1.64
⌀ | BBB+/BBB-
class label 2
classes | Inchi
stringlengths 11
785
| threshold
float64 -1
-1
⌀ | reference
stringlengths 3
132
| group
stringclasses 1
value | comments
stringclasses 2
values | ClusterNo
int64 1
211
| MolCount
int64 1
2.21k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
596 | terbinafine | n,6,6-trimethyl-n-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine | CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12 | 5,402 | 0.08 | 1BBB+
| InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3 | null | R8|R21|R27|R3| | training | null | 1 | 2,208 |
601 | 5-propyl-5-ethyl barbituric acid (5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione) | 5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione | CCCC1(CC)C(=O)NC(=O)NC1=O | 46,516 | 0.09 | 1BBB+
| InChI=1S/C9H14N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14) | null | R25|R41|R3|R38|R40|R21|R27|R43|R46|R47|R2|R2|R27| | training | null | 1 | 2,208 |
602 | 5-ethyl-5-pentylbarbituric acid | 5-ethyl-5-pentyl-1,3-diazinane-2,4,6-trione | CCCCCC1(CC)C(=O)NC(=O)NC1=O | 66,994 | 0.09 | 1BBB+
| InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16) | null | R25|R41|R3|R38|R40|R43|R46|R47|R2|R2|R8|R27| | training | null | 1 | 2,208 |
603 | 1-(4-amino-5-chloro-2-methoxyphenyl)-4-(diethylamino)butan-1-one | 1-(4-amino-5-chloro-2-methoxyphenyl)-4-(diethylamino)butan-1-one | CCN(CC)CCCC(=O)c1cc(Cl)c(N)cc1OC | 23,202,550 | 0.09 | 1BBB+
| InChI=1S/C15H23ClN2O2/c1-4-18(5-2)8-6-7-14(19)11-9-12(16)13(17)10-15(11)20-3/h9-10H,4-8,17H2,1-3H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
604 | mppf | 4-fluoro-n-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-n-pyridin-2-ylbenzamide | COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1 | 6,603,915 | 0.09 | 1BBB+
| InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3 | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
606 | 56-29-1 | 5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione | CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O | 3,608 | 0.1 | 1BBB+
| InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17) | null | R4|R40|R8|R21|R27|R3|R2|R2|R27|R46|R38|R25|R41|R3|R5|R11|R12|R20|R35|R36|R39|R43|R44|R47| | training | null | 1 | 2,208 |
609 | pentobarbital | 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 4,737 | 0.1 | 1BBB+
| 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) | null | R40|R8|R21|R27|R43|R2|R2|R27|R5|R39|R3|R11|R12|R17|R18|R25|R26|R27|R35|R36|R44|R47|R49|R49|R38|R41|R3| | training | null | 1 | 2,208 |
610 | 1622-62-4 | 5-(2-fluorophenyl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one | CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | 3,380 | 0.1 | 1BBB+
| InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 | null | R40|R3|R4|R11|R12|R18|R20|R25|R26|R27|R36|R38|R39|R41|R43|R44|R47|R2|R2|R8|R21|R27|R27|R5| | training | null | 1 | 2,208 |
611 | paraxanthine | 1,7-dimethyl-3h-purine-2,6-dione | Cn1c(=O)[nH]c2ncn(C)c2c1=O | 4,687 | 0.1 | 1BBB+
| InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) | null | R40|R3|R12|R35|R36|R38|R39|R41|R43|R44|R47|R2|R2|R8|R21|R27|R27|R5| | training | null | 1 | 2,208 |
613 | 2,5-dihydroxybenzoic acid | 2-carboxy-4-hydroxyphenolate | O=C(O)c1cc(O)ccc1O | 3,469 | 0.1 | 1BBB+
| InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) | null | R40|R12|R25|R35|R47|R2|R2|R27|R21|R27|R43|R8|R5|R39| | training | null | 1 | 2,208 |
614 | terbinafine | [(e)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium | CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 | 1,549,008 | 0.1 | 1BBB+
| InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ | null | R4|R2|R2|R25|R27|R43|R46|R40|R47|R38|R18|R26|R41|R27| | training | null | 1 | 2,208 |
617 | schembl15974503 | 5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4-dione | CN1CC(C)(C2=CCCCC2)C(=O)NC1=O | 90,358,929 | 0.1 | 1BBB+
| InChI=1S/C12H18N2O2/c1-12(9-6-4-3-5-7-9)8-14(2)11(16)13-10(12)15/h6H,3-5,7-8H2,1-2H3,(H,13,15,16) | null | R18|R26|R27| | training | null | 1 | 2,208 |
618 | naproxen | (2s)-2-(6-methoxynaphthalen-2-yl)propanoic acid | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | 156,391 | 0.1 | 1BBB+
| InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
620 | zolantidine; 41 | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine | c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1 | 91,769 | 0.1 | 1BBB+
| InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24) | null | R5|R2|R2|R3|R8|R11|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R48|R49|R49|R4|R40| | training | null | 1 | 2,208 |
622 | dehydroevodiamine | 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one | CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21 | 9,817,839 | 0.11 | 1BBB+
| InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 | null | R20| | training | null | 1 | 2,208 |
631 | propyl acetate | propyl acetate | CCCOC(C)=O | 7,997 | 0.12 | 1BBB+
| InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 | null | R3|R38|R2|R2|R8|R21|R25|R27|R27|R40|R41|R43|R47| | training | null | 1 | 2,208 |
633 | (r)-pentobarbital | 5-ethyl-5-[(2r)-pentan-2-yl]-1,3-diazinane-2,4,6-trione | CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O | 88,983 | 0.12 | 1BBB+
| 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-/m1/s1 | null | R48| | training | null | 1 | 2,208 |
638 | mchr antagonist 2' | 6-chloro-4-[[1-[(e)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one | O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1 | 11,545,677 | 0.13 | 1BBB+
| InChI=1S/C23H23ClN2O2/c24-18-8-9-22-20(15-18)21(16-23(27)28-22)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-9,15-16,19,25H,10-14H2/b7-4+ | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
639 | declopramide | 4-amino-3-chloro-n-[2-(diethylamino)ethyl]benzamide | CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1 | 70,177 | 0.14 | 1BBB+
| InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18) | null | R18|R26|R27| | training | null | 1 | 2,208 |
643 | 2,4-dichlorophenoxyacetic acid | 2-(2,4-dichlorophenoxy)acetic acid | O=C(O)COc1ccc(Cl)cc1Cl | 1,486 | 0.15 | 1BBB+
| InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | null | R2|R2|R8|R27| | training | null | 1 | 2,208 |
644 | lactic acid | 2-hydroxypropanoic acid | CC(O)C(=O)O | 612 | 0.16 | 1BBB+
| InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) | null | R47| | training | null | 1 | 2,208 |
645 | 1,2,4-trimethylbenzene | 1,2,4-trimethylbenzene | Cc1ccc(C)c(C)c1 | 7,247 | 0.16 | 1BBB+
| InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 1 | 2,208 |
651 | chembl243999 | 3-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile | N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1 | 44,427,372 | 0.17 | 1BBB+
| InChI=1S/C30H28N2O3/c31-21-22-5-4-6-23(19-22)28-13-7-24-20-25(33)8-14-29(24)30(28)35-27-11-9-26(10-12-27)34-18-17-32-15-2-1-3-16-32/h4-14,19-20,33H,1-3,15-18H2 | null | R47| | training | null | 1 | 2,208 |
652 | minozac free base | 4-methyl-6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine | Cc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1 | 11,515,480 | 0.18 | 1BBB+
| InChI=1S/C19H20N6/c1-15-14-17(16-6-3-2-4-7-16)22-23-18(15)24-10-12-25(13-11-24)19-20-8-5-9-21-19/h2-9,14H,10-13H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
656 | 5-butyl-5-ethyl barbituric acid (butethal) | 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione | CCCCC1(CC)C(=O)NC(=O)NC1=O | 6,473 | 0.19 | 1BBB+
| InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15) | null | R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
661 | thioridazine | 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | 5,452 | 0.2 | 1BBB+
| InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 | null | R18|R26|R27|R3|R5|R3|R11|R12|R17|R25|R35|R36|R43|R46|R47|R49|R49|R2|R2|R27|R8|R21|R27|R41|R38|R50|R40|R4|R3| | training | null | 1 | 2,208 |
663 | sulforidazine | 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine | CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21 | 31,765 | 0.2 | 1BBB+
| 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 | null | R3|R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R4|R2|R2|R8|R27|R40|R5| | training | null | 1 | 2,208 |
664 | ethylbenzene | ethylbenzene | CCc1ccccc1 | 7,500 | 0.2 | 1BBB+
| InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | null | R12|R5|R20|R35|R39|R44|R8|R21|R27|R40|R2|R2|R27|R3|R25|R38|R41|R46|R47| | training | null | 1 | 2,208 |
665 | secobarbital | 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | 5,193 | 0.2 | 1BBB+
| InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) | null | R4|R8|R21|R27|R40|R43|R47| | training | null | 1 | 2,208 |
666 | secobarbital | 5-[(2r)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O | 31,143 | 0.2 | 1BBB+
| InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
667 | sufentanil | n-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-n-phenylpropanamide | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 | 41,693 | 0.2 | 1BBB+
| InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
668 | 1-pentanol | pentan-1-ol | CCCCCO | 6,276 | 0.2 | 1BBB+
| InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 | null | R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R25|R41|R3|R38| | training | null | 1 | 2,208 |
676 | m-xylene | 1,3-xylene | Cc1cccc(C)c1 | 7,929 | 0.2 | 1BBB+
| InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 | null | R3|R25|R38|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|R44|R12|R35|R5|R39| | training | null | 1 | 2,208 |
678 | talsupram | 3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-n-methylpropan-1-amine | CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21 | 33,014 | 0.22 | 1BBB+
| InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
680 | b-066, skb-42 | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzoxazol-2-amine | c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3o2)c1 | 14,022,499 | 0.22 | 1BBB+
| InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24) | null | R2|R2|R3|R3|R8|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40| | training | null | 1 | 2,208 |
681 | scopolamine | (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate | CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | 5,184 | 0.23 | 1BBB+
| 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 | null | R8|R21|R27|R43|R47|R4|R40| | training | null | 1 | 2,208 |
682 | scopolamide (scopolamine) | (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2r)-3-hydroxy-2-phenylpropanoate | CN1C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1C1OC12 | 24,211,936 | 0.23 | 1BBB+
| 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/t11?,12-,13?,14?,15?,16?/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
683 | scopolamine | [(1s,2s,4r,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate | CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 | 5,809 | 0.23 | 1BBB+
| 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/t11?,12?,13-,14-,15-,16+/m0/s1 | null | R21| | training | null | 1 | 2,208 |
684 | 5d | (e)-n-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide | COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC | 71,499,384 | 0.23 | 1BBB+
| InChI=1S/C23H23F3N2O4/c1-30-18-12-15(13-19(31-2)22(18)32-3)8-9-21(29)27-10-11-28-17-7-5-4-6-16(17)14-20(28)23(24,25)26/h4-9,12-14H,10-11H2,1-3H3,(H,27,29)/b9-8+ | null | R47| | training | null | 1 | 2,208 |
689 | 5-octyl-5-ethyl barbituric acid | 5-ethyl-5-octyl-1,3-diazinane-2,4,6-trione | CCCCCCCCC1(CC)C(=O)NC(=O)NC1=O | 13,755,681 | 0.24 | 1BBB+
| InChI=1S/C14H24N2O3/c1-3-5-6-7-8-9-10-14(4-2)11(17)15-13(19)16-12(14)18/h3-10H2,1-2H3,(H2,15,16,17,18,19) | null | R2|R2|R8|R27|R21|R27|R43|R46|R47|R40|R3|R38|R25|R41| | training | null | 1 | 2,208 |
691 | 10-{2-[(2r)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10h-phenothiazine | 10-[2-[(2r)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanylphenothiazine | CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2 | 6,604,030 | 0.24 | 1BBB+
| InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1 | null | R48| | training | null | 1 | 2,208 |
694 | spiperone | 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 5,265 | 0.26 | 1BBB+
| InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | null | R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R47| | training | null | 1 | 2,208 |
699 | ethyl 4-aminobenzoate (benzocaine) | ethyl 4-aminobenzoate | CCOC(=O)c1ccc(N)cc1 | 2,337 | 0.27 | 1BBB+
| InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 | null | R3|R21|R25|R27|R38|R41|R42|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
702 | toliprolol | 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol | Cc1cccc(OCC(O)CNC(C)C)c1 | 18,047 | 0.28 | 1BBB+
| InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3 | null | R3|R18|R26|R27|R25|R38|R41|R46|R40|R27|R2|R2|R8|R21|R27|R43|R3|R47| | training | null | 1 | 2,208 |
703 | butyl acetate | butyl acetate | CCCCOC(C)=O | 31,272 | 0.28 | 1BBB+
| InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 | null | R25|R41|R3|R38|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
718 | 34933-06-7 | [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate | COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 | 3,076 | 0.3 | 1BBB+
| InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 | null | R25| | training | null | 1 | 2,208 |
719 | diltiazem | [(2s,3s)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | 39,186 | 0.3 | 1BBB+
| InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 | null | R42| | training | null | 1 | 2,208 |
720 | minaprine | 4-methyl-n-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine | Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | 4,199 | 0.3 | 1BBB+
| InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) | null | R18|R26|R27| | training | null | 1 | 2,208 |
723 | ritanserin | 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one | Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 5,074 | 0.3 | 1BBB+
| InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3 | null | R47| | training | null | 1 | 2,208 |
728 | 22316-47-8 | 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | 2,789 | 0.3 | 1BBB+
| InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 | null | R40|R3|R4|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R43|R44|R46|R47|R50|R2|R2|R27|R21|R27|R8|R5| | training | null | 1 | 2,208 |
735 | antihistamine-1 | 1-[(4-fluorophenyl)methyl]-2-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]benzimidazole | Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1 | 45,272,895 | 0.32 | 1BBB+
| InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3 | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
736 | nitrazepam | 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | 4,506 | 0.32 | 1BBB+
| InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) | null | R47| | training | null | 1 | 2,208 |
742 | lidocaine | 2-(diethylamino)-n-(2,6-dimethylphenyl)acetamide | CCN(CC)CC(=O)Nc1c(C)cccc1C | 3,676 | 0.34 | 1BBB+
| InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) | null | R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R42|R43|R46|R47|R40| | training | null | 1 | 2,208 |
748 | 5-hexyl-5-ethyl barbituric acid | 5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione | CCCCCCC1(CC)C(=O)NC(=O)NC1=O | 8,942 | 0.36 | 1BBB+
| InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17) | null | R21|R27|R43|R46|R47|R2|R2|R8|R27|R40|R3|R38|R25|R41| | training | null | 1 | 2,208 |
752 | chembl1935441 | (2r)-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]morpholine | Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1 | 57,395,287 | 0.36 | 1BBB+
| InChI=1S/C19H21N3O/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3/t18-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
758 | bunitrolol | 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile | CC(C)(C)NCC(O)COc1ccccc1C#N | 2,473 | 0.38 | 1BBB+
| InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 | null | R2|R2|R8|R21|R25|R27|R27|R47|R40| | training | null | 1 | 2,208 |
762 | betaxolol | 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol | CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | 2,369 | 0.39 | 1BBB+
| InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 | null | R2|R2|R8|R27|R40|R21|R25|R27|R42|R43|R46|R47|R4| | training | null | 1 | 2,208 |
764 | 128915-56-0 | 9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene | Clc1ccc2c(c1)C1CNCC1c1ccccc1O2 | 14,577,084 | 0.39 | 1BBB+
| InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2 | null | R2|R2|R27|R40|R3|R25|R36|R38|R41|R43|R46|R47|R49|R4| | training | null | 1 | 2,208 |
765 | 128915-56-0 | (2s,6s)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene | Clc1ccc2c(c1)[C@H]1CNC[C@@H]1c1ccccc1O2 | 44,568,616 | 0.39 | 1BBB+
| InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14-/m1/s1 | null | R8| | training | null | 1 | 2,208 |
767 | org-30526 | null | Cc1cccc2c1Oc1ccccc1C1(O)CNCC21 | null | 0.39 | 1BBB+
| InChI=1S/C17H17NO2/c1-11-5-4-6-12-14-9-18-10-17(14,19)13-7-2-3-8-15(13)20-16(11)12/h2-8,14,18-19H,9-10H2,1H3 | null | R47| | training | null | 1 | 2,208 |
768 | b-106, org30526 | null | Clc1ccc2c(c1)C1CCNCC1c1ccccc1O2 | null | 0.39 | 1BBB+
| InChI=1S/C17H16ClNO/c18-11-5-6-17-14(9-11)12-7-8-19-10-15(12)13-3-1-2-4-16(13)20-17/h1-6,9,12,15,19H,7-8,10H2 | null | R18|R26|R27|R43| | training | null | 1 | 2,208 |
769 | chembl1935437 | 1-[(4-fluorophenyl)methyl]-2-[(3r)-piperidin-3-yl]benzimidazole | Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1 | 57,404,030 | 0.39 | 1BBB+
| InChI=1S/C19H20FN3/c20-16-9-7-14(8-10-16)13-23-18-6-2-1-5-17(18)22-19(23)15-4-3-11-21-12-15/h1-2,5-10,15,21H,3-4,11-13H2/t15-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
770 | (s)-hydroxyzine | 2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol | OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | 1,548,976 | 0.39 | 1BBB+
| InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m0/s1 | null | R48| | training | null | 1 | 2,208 |
772 | desmethylclobazam; norclobazam; nordiazepam | 7-chloro-5-phenyl-1h-1,5-benzodiazepine-2,4-dione | O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1 | 89,657 | 0.4 | 1BBB+
| InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19) | null | R5|R12|R40|R8|R21|R27|R43|R2|R2|R27|R3|R4|R11|R12|R25|R35|R36|R38|R39|R41|R46|R47|R5| | training | null | 1 | 2,208 |
773 | hydroxyzine | 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol | OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 3,658 | 0.4 | 1BBB+
| InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2 | null | R4|R50|R40|R21|R27|R8|R2|R2|R27|R3|R11|R12|R17|R25|R35|R36|R38|R41|R43|R46|R49|R49|R5|R18|R26|R27|R47|R20|R42| | training | null | 1 | 2,208 |
775 | toluene | toluene | Cc1ccccc1 | 1,140 | 0.4 | 1BBB+
| InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 | null | R47|R3|R38|R41|R40|R21|R27|R8|R2|R2|R27|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|R5| | training | null | 1 | 2,208 |
776 | p-xylene | 1,4-xylene | Cc1ccc(C)cc1 | 7,809 | 0.4 | 1BBB+
| InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 | null | R5|R39|R44|R12|R35|R21|R27|R8|R2|R2|R27|R40|R3|R25|R38|R41|R46|R47| | training | null | 1 | 2,208 |
777 | midazolam | 8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 4,192 | 0.4 | 1BBB+
| InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | null | R4|R3|R11|R12|R17|R18|R25|R26|R27|R35|R36|R43|R44|R46|R47|R48|R49|R49|R2|R2|R8|R21|R27|R40|R50|R3|R5|R41|R38|R3| | training | null | 1 | 2,208 |
779 | xylene | 1,2-xylene | Cc1ccccc1C | 7,237 | 0.4 | 1BBB+
| InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 | null | R12|R35|R39|R20|R43|R44|R8|R21|R27|R40|R2|R2|R27|R5|R3|R25|R38|R41|R46|R47| | training | null | 1 | 2,208 |
780 | isopropyl acetate | propan-2-yl acetate | CC(=O)OC(C)C | 7,915 | 0.4 | 1BBB+
| InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 | null | R3|R38|R25|R41|R40|R21|R27|R43|R46|R47|R2|R2|R8|R27| | training | null | 1 | 2,208 |
784 | pentyl acetate | pentyl acetate | CCCCCOC(C)=O | 12,348 | 0.4 | 1BBB+
| InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 | null | R21|R25|R27|R41|R43|R46|R47|R2|R2|R8|R27|R40|R3|R38| | training | null | 1 | 2,208 |
792 | butyl 4-aminobenzoate (butamben) | butyl 4-aminobenzoate | CCCCOC(=O)c1ccc(N)cc1 | 2,482 | 0.42 | 1BBB+
| InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 | null | R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47| | training | null | 1 | 2,208 |
796 | 3-[(2-phenylethyl)amino]propanenitrile | 3-(2-phenylethylamino)propanenitrile | N#CCCNCCc1ccccc1 | 3,155,309 | 0.42 | 1BBB+
| InChI=1S/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2 | null | R25| | training | null | 1 | 2,208 |
797 | tert-butylbenzene | tert-butylbenzene | CC(C)(C)c1ccccc1 | 7,366 | 0.43 | 1BBB+
| InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 | null | R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
800 | chembl1095819 | 1-[(4-fluorophenyl)methyl]-2-[(3r)-1-methylpiperidin-3-yl]benzimidazole | CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1 | 46,888,857 | 0.43 | 1BBB+
| InChI=1S/C20H22FN3/c1-23-12-4-5-16(14-23)20-22-18-6-2-3-7-19(18)24(20)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3/t16-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
801 | lorazepam | 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | 3,958 | 0.44 | 1BBB+
| 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) | null | R3|R18|R26|R27|R47|R2|R2|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R50|R3| | training | null | 1 | 2,208 |
803 | chebi: 338961 | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-thiazol-2-amine | c1cc(CN2CCCCC2)cc(OCCCNc2nccs2)c1 | 14,022,497 | 0.44 | 1BBB+
| InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20) | null | R2|R2|R3|R3|R8|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40| | training | null | 1 | 2,208 |
804 | isobutyl acetate | 2-methylpropyl acetate | CC(=O)OCC(C)C | 8,038 | 0.45 | 1BBB+
| InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 | null | R3|R38|R2|R2|R8|R27|R40|R21|R25|R27|R41|R43|R46|R47| | training | null | 1 | 2,208 |
806 | propoxyphene | [(3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate | CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C | 25,137,868 | 0.46 | 1BBB+
| InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22?/m1/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
807 | n-methylspiperone | 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | 119,146 | 0.46 | 1BBB+
| InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3 | null | R3|R21|R25|R27|R38|R41|R43|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
815 | piperidinederivatives 3 | n-[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]butyl]quinoline-4-carboxamide | O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12 | 69,973,370 | 0.48 | 1BBB+
| InChI=1S/C26H28F3N3O2/c27-26(28,29)19-6-5-7-21(18-19)34-20-11-16-32(17-12-20)15-4-3-13-31-25(33)23-10-14-30-24-9-2-1-8-22(23)24/h1-2,5-10,14,18,20H,3-4,11-13,15-17H2,(H,31,33) | null | R47| | training | null | 1 | 2,208 |
816 | chembl193400 | 5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindole | O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21 | 9,822,810 | 0.48 | 1BBB+
| InChI=1S/C18H17Cl2N3O2S/c19-13-2-1-3-14(12-13)26(24,25)23-9-6-15-17(23)5-4-16(20)18(15)22-10-7-21-8-11-22/h1-6,9,12,21H,7-8,10-11H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
820 | diazepam | 7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 3,016 | 0.5 | 1BBB+
| InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 | null | R3|R38|R25|R41|R46|R18|R26|R27|R50|R40|R20|R2|R2|R27|R8|R21|R27|R5|R3|R11|R12|R35|R36|R39|R42|R43|R44|R47|R4| | training | null | 1 | 2,208 |
823 | mepyramine (pyrilamine) | n'-[(4-methoxyphenyl)methyl]-n,n-dimethyl-n'-pyridin-2-ylethane-1,2-diamine | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | 4,992 | 0.5 | 1BBB+
| InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 | null | R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R39|R42|R43|R46|R48|R49|R49|R2|R2|R8|R27|R40|R3|R5|R5|R38|R41|R44|R47|R48|R49|R4| | training | null | 1 | 2,208 |
824 | chembl351067 | 6-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1CN=C(c2ccccc2)c2c(Cl)cccc2N1 | 14,590,445 | 0.5 | 1BBB+
| InChI=1S/C15H11ClN2O/c16-11-7-4-8-12-14(11)15(17-9-13(19)18-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19) | null | R2|R2|R3|R8|R27|R38|R41|R47| | training | null | 1 | 2,208 |
825 | 1088-11-5 | 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | 2,997 | 0.5 | 1BBB+
| InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) | null | R3|R5|R11|R12|R18|R25|R26|R27|R31|R35|R36|R38|R39|R41|R43|R47|R2|R2|R8|R27|R21|R27|R40|R4| | training | null | 1 | 2,208 |
827 | clotiazepam | 5-(2-chlorophenyl)-7-ethyl-1-methyl-3h-thieno[2,3-e][1,4]diazepin-2-one | CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | 2,811 | 0.51 | 1BBB+
| InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
828 | nonane | nonane | CCCCCCCCC | 8,141 | 0.52 | 1BBB+
| InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 | null | R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47| | training | null | 1 | 2,208 |
829 | org-32104 | 16-methyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol | Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21 | 22,154,175 | 0.52 | 1BBB+
| InChI=1S/C18H19NO2/c1-12-5-4-6-13-15-11-19-10-9-18(15,20)14-7-2-3-8-16(14)21-17(12)13/h2-8,15,19-20H,9-11H2,1H3 | null | R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4| | training | null | 1 | 2,208 |
832 | 1977-15-7 | 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol | CNCCCN1c2ccccc2CCc2cc(O)ccc21 | 121,249 | 0.53 | 1BBB+
| InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3 | null | R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|R21|R27| | training | null | 1 | 2,208 |
835 | propyl-4-aminobenzoate | propyl 4-aminobenzoate | CCCOC(=O)c1ccc(N)cc1 | 7,174 | 0.55 | 1BBB+
| InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3 | null | R43|R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
837 | isopentylacetate | 3-methylbutyl acetate | CC(=O)OCCC(C)C | 31,276 | 0.55 | 1BBB+
| InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 | null | R21|R27|R43|R46|R47|R2|R2|R8|R27|R40|R25|R41|R3|R38| | training | null | 1 | 2,208 |
844 | n-(2-amino-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide | n-(2-amino-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide | CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1 | 76,511,930 | 0.56 | 1BBB+
| InChI=1S/C25H28N4O/c1-28-13-15-29(16-14-28)18-19-7-9-21(10-8-19)25(30)27-24-17-22(11-12-23(24)26)20-5-3-2-4-6-20/h2-12,17H,13-16,18,26H2,1H3,(H,27,30) | null | R47| | training | null | 1 | 2,208 |
846 | sb-277011a | n-[4-[2-(6-cyano-3,4-dihydro-1h-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2 | 5,311,096 | 0.56 | 1BBB+
| InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33) | null | R18|R26|R27| | training | null | 1 | 2,208 |
848 | selegiline | (2r)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine | C#CCN(C)[C@H](C)Cc1ccccc1 | 26,757 | 0.57 | 1BBB+
| InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
850 | chembl371222 | n-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-methoxy-1h-indazol-3-amine | COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 | 11,531,010 | 0.57 | 1BBB+
| InChI=1S/C21H24N4O3/c1-26-16-3-4-18-17(11-16)21(24-23-18)22-15-6-8-25(9-7-15)12-14-2-5-19-20(10-14)28-13-27-19/h2-5,10-11,15H,6-9,12-13H2,1H3,(H2,22,23,24) | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
852 | triazolam | null | Cc1nnc2n1C1CCC(Cl)CC1C(c1ccccc1Cl)=NC2 | null | 0.57 | 1BBB+
| InChI=1S/C17H18Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-5,11,13,15H,6-9H2,1H3 | null | R38|R41| | training | null | 1 | 2,208 |
855 | (s)-flurocarazolol | (2s)-1-(9h-carbazol-4-yloxy)-3-(1-fluoropropan-2-ylamino)propan-2-ol | CC(CF)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | 10,358,392 | 0.58 | 1BBB+
| InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3/t12?,13-/m0/s1 | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
859 | fentanyl | n-phenyl-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | 3,345 | 0.6 | 1BBB+
| InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 | null | R18|R26|R27|R47|R3|R25|R41|R38|R40|R46|R27|R2|R2|R8|R21|R27|R43|R3| | training | null | 1 | 2,208 |
861 | 604-75-1 | 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 4,616 | 0.6 | 1BBB+
| InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) | null | R3|R4|R40|R38|R41|R50|R21|R27|R8|R2|R2|R27|R3|R11|R12|R17|R20|R25|R35|R36|R42|R43|R44|R47|R49|R49| | training | null | 1 | 2,208 |