Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 20001 |  BP DB07435 |
0 | C20 H16 O3 | InChI=1/C20H16O3/c21-16-9 -14-13-7-6-11-3-1-2-10-4- 5-12(18(13)17(10)11)8-15( 14)19(22)20(16)23/h1-8,16 ,19-23H,9H2/t16-,19-,20-/ m1/s1; GFANZDFKCCJYRF-NSISKUIABV |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H ]([C@@H]4O)O)O; O[C@@H]1Cc2c(cc3ccc4cccc 5ccc2c3c45)[C@@H](O)[C@@H]1O; c1cc2ccc3c c4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O; O[CH]1C c2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O; OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O |
(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE |
| 20002 |  BP0 CHEMBL2177758 ZINC000001663350 |
1 | C8 H12 N6 S3 | InChI=1S/C8H12N6S3/c9-7-1 3-11-5(16-7)1-3-15-4-2-6- 12-14-8(10)17-6/h1-4H2,(H 2,9,13)(H2,10,14); AOAQKDDVWLOZFV-UHFFFAOYSA-N |
S(CCc1nnc(s1)N)CCc2nnc(s2)N; C(CSCCc1nnc (s1)N)c2nnc(s2)N; Nc1sc(CCSCCc2sc(N)nn2) nn1 |
5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine) |
| 20003 |  BP1 DB02168 ZINC000005783717 |
3 | C5 H3 Br N4 | InChI=1S/C5H3BrN4/c6-4-3- 5(9-1-7-3)10-2-8-4/h1-2H, (H,7,8,9,10); CTGFGRDVWBZYNB-UHFFFAOYSA-N |
Brc1ncnc2nc[nH]c12; c1[nH]c2c(n1)ncnc2Br ; Brc1ncnc2ncnc12 |
6-BROMO-7H-PURINE; BROMOPURINE |
| 20004 |  BP2 |
2 | C10 H17 O7 P2 | InChI=1S/C10H20O7P2/c1-9( 2)7-4-5-10(9,3)8(6-7)16-1 9(14,15)17-18(11,12)13/h7 -8H,4-6H2,1-3H3,(H,14,15) (H2,11,12,13)/p-3/t7-,8+, 10+/m1/s1; VZPAJODTZAAANV-WEDXCCLWSA-K |
CC1(C2CCC1(C(C2)OP(=O)([O-])OP(=O)([O-]) [O-])C)C; CC1(C)[C@@H]2CC[C@@]1(C)[C@H]( C2)O[P]([O-])(=O)O[P]([O-])([O-])=O; CC1 ([C@@H]2CC[C@]1([C@H](C2)O[P@](=O)([O-]) OP(=O)([O-])[O-])C)C; CC1(C)[CH]2CC[C]1( C)[CH](C2)O[P]([O-])(=O)O[P]([O-])([O-]) =O |
(+)-BORNYL DIPHOSPHATE |
| 20005 |  BP3 DB01925 |
2 | C12 H9 Cl O2 | InChI=1S/C12H9ClO2/c13-10 -6-2-1-4-8(10)9-5-3-7-11( 14)12(9)15/h1-7,14-15H; SNGROCQMAKYWRE-UHFFFAOYSA-N |
Clc2ccccc2c1c(O)c(O)ccc1; c1ccc(c(c1)c2c ccc(c2O)O)Cl; Oc1cccc(c1O)c2ccccc2Cl |
2'-CHLORO-BIPHENYL-2,3-DIOL |
| 20006 |  BP4 CHEMBL413965 DB07477 ZINC000000002318 |
2 | C14 H12 O2 | InChI=1S/C14H12O2/c15-14( 16)10-11-6-8-13(9-7-11)12 -4-2-1-3-5-12/h1-9H,10H2, (H,15,16); QRZAKQDHEVVFRX-UHFFFAOYSA-N |
OC(=O)Cc1ccc(cc1)c2ccccc2; c1ccc(cc1)c2c cc(cc2)CC(=O)O; O=C(O)Cc1ccc(cc1)c2ccccc 2 |
biphenyl-4-ylacetic acid |
| 20007 |  BP5 ZINC000016052406 |
1 | C13 H13 N3 O2 | InChI=1S/C13H13N3O2/c14-1 0(13(17)18)7-9-4-5-12(16- 8-9)11-3-1-2-6-15-11/h1-6 ,8,10H,7,14H2,(H,17,18)/t 10-/m0/s1; VWTQURBMIRJISI-JTQLQIEISA-N |
N[C@@H](Cc1ccc(nc1)c2ccccn2)C(O)=O; N[CH ](Cc1ccc(nc1)c2ccccn2)C(O)=O; O=C(O)C(N) Cc2cnc(c1ncccc1)cc2; c1ccnc(c1)c2ccc(cn2 )CC(C(=O)O)N; c1ccnc(c1)c2ccc(cn2)C[C@@H ](C(=O)O)N |
3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE |
| 20008 |  BP6 DB03259 ZINC000002047793 |
2 | C12 H8 Cl2 O2 | InChI=1S/C12H8Cl2O2/c13-8 -4-2-5-9(14)11(8)7-3-1-6- 10(15)12(7)16/h1-6,15-16H; MCZUCSAAGDCHHN-UHFFFAOYSA-N |
c1cc(c(c(c1)O)O)c2c(cccc2Cl)Cl; Oc1cccc( c1O)c2c(Cl)cccc2Cl; Clc2cccc(Cl)c2c1c(O) c(O)ccc1 |
2',6'-DICHLORO-BIPHENYL-2,6-DIOL |
| 20009 |  BP7 CHEMBL475398 DB07478 ZINC000000436616 |
7 | C12 H10 O2 | InChI=1S/C12H10O2/c13-11- 7-6-10(8-12(11)14)9-4-2-1 -3-5-9/h1-8,13-14H; QDNPCYCBQFHNJC-UHFFFAOYSA-N |
Oc1ccc(cc1O)c2ccccc2; c1ccc(cc1)c2ccc(c( c2)O)O; Oc2ccc(c1ccccc1)cc2O |
1,1'-BIPHENYL-3,4-DIOL; 3,4-DIHYDROXYBIPHENYL |
| 20010 |  BP8 CHEMBL1704892 ZINC000002898271 |
1 | C9 H14 N6 S2 | InChI=1S/C9H14N6S2/c10-8- 14-12-6(16-8)4-2-1-3-5-7- 13-15-9(11)17-7/h1-5H2,(H 2,10,14)(H2,11,15); KEOUOMDZUGENOX-UHFFFAOYSA-N |
C(CCc1nnc(s1)N)CCc2nnc(s2)N; n1nc(sc1CCC CCc2nnc(s2)N)N; Nc1sc(CCCCCc2sc(N)nn2)nn 1 |
5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine) |
| 20011 |  BP9 ZINC000095837056 |
1 | C8 H12 N6 S2 | InChI=1S/C8H12N6S2/c9-7-1 3-11-5(15-7)3-1-2-4-6-12- 14-8(10)16-6/h1-4H2,(H2,9 ,13)(H2,10,14); FXLSMCSUYSZCFA-UHFFFAOYSA-N |
Nc1sc(CCCCc2sc(N)nn2)nn1; C(CCc1nnc(s1)N )Cc2nnc(s2)N; n1nc(sc1CCCCc2nnc(s2)N)N |
5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine) |
| 20012 |  BPA |
0 | C20 H16 O3 | InChI=1S/C20H16O3/c21-16- 9-14-13-7-6-11-3-1-2-10-4 -5-12(18(13)17(10)11)8-15 (14)19(22)20(16)23/h1-8,1 6,19-23H,9H2/t16-,19+,20+ /m1/s1; GFANZDFKCCJYRF-UXPWSPDFSA-N |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O) O; O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C @H](O)[C@H]1O; c1cc2ccc3cc4c(c5c3c2c(c1) cc5)C[C@H]([C@@H]([C@H]4O)O)O; O[CH]1Cc2 c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O; O C5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O |
7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE |
| 20013 |  BPB |
191 | C55 H74 N4 O6 | InChI=1S/C55H74N4O6/c1-13 -39-34(7)41-29-46-48(38(1 1)60)36(9)43(57-46)27-42- 35(8)40(52(58-42)50-51(55 (63)64-12)54(62)49-37(10) 44(59-53(49)50)28-45(39)5 6-41)23-24-47(61)65-26-25 -33(6)22-16-21-32(5)20-15 -19-31(4)18-14-17-30(2)3/ h13,25,27-32,34-35,40,51, 57,59H,14-24,26H2,1-12H3/ b33-25+,39-13+,41-29-,42- 27-,43-27-,44-28-,45-28-, 46-29-,52-50-/t31-,32-,34 -,35+,40+,51-/m1/s1; SFKCKJXMIAKQMY-GTTFDWDMSA-N |
COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc 5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5 C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)C CC[CH](C)CCCC(C)C; COC(=O)[C@H]1C(=O)c2c (C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=C /C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C@@H] 4CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C) CCCC(C)C; O=C(OC\C=C(/C)CCCC(C)CCCC(C)CC CC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc (cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)/C(=C/C) C5C)C)C6C; CC=C1c2cc3c(c4c([nH]3)c(c5nc( cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)C(C5CC C(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C( C4=O)C(=O)OC)C; C/C=C\1/c2/cc\3/c(c4c([n H]3)c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C )C(=O)C)C)/C(C5CCC(=O)OC/C=C(\C)/CCCC(C) CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C |
BACTERIOPHEOPHYTIN B |
| 20014 |  BPC DB07435 |
0 | C20 H16 O3 | InChI=1/C20H16O3/c21-16-9 -14-13-7-6-11-3-1-2-10-4- 5-12(18(13)17(10)11)8-15( 14)19(22)20(16)23/h1-8,16 ,19-23H,9H2/t16-,19-,20-/ m1/s1; GFANZDFKCCJYRF-NSISKUIABV |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H ]([C@@H]4O)O)O; O[C@@H]1Cc2c(cc3ccc4cccc 5ccc2c3c45)[C@@H](O)[C@@H]1O; c1cc2ccc3c c4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O; O[CH]1C c2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O; OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O |
(7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9-TRIOL |
| 20015 |  BPD DB02698 ZINC000003873792 |
1 | C21 H12 F3 N O5 | InChI=1S/C21H12F3NO5/c22- 21(23,24)11-4-1-5-12(10-1 1)25-15-8-2-6-13(19(26)27 )17(15)30-18-14(20(28)29) 7-3-9-16(18)25/h1-10H,(H, 26,27)(H,28,29); NQOOJFXBGLOGTC-UHFFFAOYSA-N |
c1cc(cc(c1)N2c3cccc(c3Oc4c2cccc4C(=O)O)C (=O)O)C(F)(F)F; FC(F)(F)c4cc(N1c3c(Oc2c1 cccc2C(=O)O)c(ccc3)C(=O)O)ccc4; OC(=O)c1 cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(O)=O) c4Oc12 |
N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLIC ACID |
| 20016 |  BPE DB04648 ZINC000012504449 |
0 | C6 H16 N2 O S | InChI=1S/C6H16N2OS/c7-2-1 -3-10-5-6(8)4-9/h6,9H,1-5 ,7-8H2/t6-/m1/s1; RYOVYWMBACBGOD-ZCFIWIBFSA-N |
C(CN)CSC[C@@H](CO)N; OCC(N)CSCCCN; NCCCS C[CH](N)CO; NCCCSC[C@H](N)CO; C(CN)CSCC( CO)N |
(2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL; S-PROPYLAMINE-L-CYSTEINE |
| 20017 |  BPF |
0 | C22 H26 N4 O | InChI=1S/C22H24N4O/c1-3-2 5-21(23)17-9-5-15(6-10-17 )19-13-14-20(27-19)16-7-1 1-18(12-8-16)22(24)26-4-2 /h5-14H,3-4H2,1-2H3,(H2,2 3,25)(H2,24,26)/p+2; UDRBFQQQLONWPG-UHFFFAOYSA-P |
CC[NH+]=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3 )C(N)=[NH+]CC; o1c(ccc1c2ccc(/C(=[NH+]/C C)N)cc2)c3ccc(C(=[NH+]/CC)/N)cc3; CC/[NH +]=C(\N)/c1ccc(cc1)c2oc(cc2)c3ccc(cc3)/C (=[NH+]/CC)/N; CC[NH+]=C(c1ccc(cc1)c2ccc (o2)c3ccc(cc3)C(=[NH+]CC)N)N |
N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium; DB185; FURAMIDINE DERIVATIVE |
| 20018 |  BPG CHEMBL406254 DB02495 |
2 | C15 H17 N5 O2 | InChI=1S/C15H17N5O2/c21-9 -5-4-8-20-10-16-12-13(20) 18-15(19-14(12)22)17-11-6 -2-1-3-7-11/h1-3,6-7,10,2 1H,4-5,8-9H2,(H2,17,18,19 ,22); JHBXNPBKSPYOFT-UHFFFAOYSA-N |
O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO; OCCC Cn1cnc2C(=O)NC(=Nc12)Nc3ccccc3; c1ccc(cc 1)NC2=Nc3c(ncn3CCCCO)C(=O)N2 |
9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE |
| 20019 |  BPH |
811 | C55 H76 N4 O6 | InChI=1S/C55H76N4O6/c1-13 -39-34(7)41-29-46-48(38(1 1)60)36(9)43(57-46)27-42- 35(8)40(52(58-42)50-51(55 (63)64-12)54(62)49-37(10) 44(59-53(49)50)28-45(39)5 6-41)23-24-47(61)65-26-25 -33(6)22-16-21-32(5)20-15 -19-31(4)18-14-17-30(2)3/ h25,27-32,34-35,39-40,51, 57,59H,13-24,26H2,1-12H3/ b33-25+,41-29-,42-27-,43- 27-,44-28-,45-28-,46-29-, 52-50-/t31-,32-,34-,35+,3 9-,40+,51-/m1/s1; KWOZSBGNAHVCKG-SZQBJALDSA-N |
O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC 6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C( =O)C(c4c2n3)C(=O)OC)C)C(CC)C5C)C)C6C; CC [C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H]( CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)C CCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c 6c(C)c([nH]c56)cc1n2)c(C)c3C(C)=O; CCC1c 2cc3c(c4c([nH]3)c(c5nc(cc6c(c(c([nH]6)cc (n2)C1C)C(=O)C)C)C(C5CCC(=O)OCC=C(C)CCCC (C)CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C; C CC1c2/cc\3/c(c4c([nH]3)c(c5n/c(c\c6c(c(c ([nH]6)/cc(\n2)/C1C)C(=O)C)C)/C(C5CCC(=O )OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(C 4=O)C(=O)OC)C; CC[CH]1[CH](C)c2cc3[nH]c( cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[ CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(= O)c6c(C)c([nH]c56)cc1n2)c(C)c3C(C)=O |
BACTERIOPHEOPHYTIN A |
| 20020 |  BPI DB07479 ZINC000033607667 |
1 | C18 H16 O3 | InChI=1S/C18H16O3/c19-15- 9-14-13(17(20)18(15)21)8- 7-11-6-5-10-3-1-2-4-12(10 )16(11)14/h1-8,15,17-21H, 9H2/t15-,17-,18-/m1/s1; WCUHTHVUZQCBTI-KBAYOESNSA-N |
O[C@@H]1Cc2c(ccc3ccc4ccccc4c23)[C@@H](O) [C@@H]1O; c1ccc2c(c1)ccc3c2c4c(cc3)[C@H] ([C@@H]([C@@H](C4)O)O)O; OC4c3c(c1c(ccc2 c1cccc2)cc3)CC(O)C4O; c1ccc2c(c1)ccc3c2c 4c(cc3)C(C(C(C4)O)O)O; O[CH]1Cc2c(ccc3cc c4ccccc4c23)[CH](O)[CH]1O |
(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL; 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE |
| 20021 |  BPJ ZINC000033821232 |
0 | C18 H16 O3 | InChI=1S/C18H16O3/c19-15- 9-14-13(17(20)18(15)21)8- 7-11-6-5-10-3-1-2-4-12(10 )16(11)14/h1-8,15,17-21H, 9H2/t15-,17-,18-/m0/s1; WCUHTHVUZQCBTI-SZMVWBNQSA-N |
c1ccc2c(c1)ccc3c2c4c(cc3)[C@@H]([C@H]([C @H](C4)O)O)O; OC4c3c(c1c(ccc2c1cccc2)cc3 )CC(O)C4O; c1ccc2c(c1)ccc3c2c4c(cc3)C(C( C(C4)O)O)O; O[CH]1Cc2c(ccc3ccc4ccccc4c23 )[CH](O)[CH]1O; O[C@H]1Cc2c(ccc3ccc4cccc c4c23)[C@H](O)[C@H]1O |
(1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL; 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE |
| 20022 |  BPK CHEMBL2069625 |
1 | C18 H17 N O3 | InChI=1S/C18H17NO3/c1-13- 17(12-21-16-9-5-6-14(10-1 6)11-20)19-18(22-13)15-7- 3-2-4-8-15/h2-10,20H,11-1 2H2,1H3; UPVJJOGZAKVERR-UHFFFAOYSA-N |
Cc1c(nc(o1)c2ccccc2)COc3cccc(c3)CO; n1c( c(oc1c2ccccc2)C)COc3cc(ccc3)CO; Cc1oc(nc 1COc2cccc(CO)c2)c3ccccc3 |
{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol |
| 20023 |  BPL ZINC000033607674 |
0 | C22 H16 N2 O | InChI=1S/C22H16N2O/c1-23- 22(25)24-21-17-8-3-2-7-15 (17)16-11-9-13-5-4-6-14-1 0-12-18(21)20(16)19(13)14 /h2-12H,1H3,(H2,23,24,25); BRZOCLVBOXAQBG-UHFFFAOYSA-N |
CNC(=O)Nc1c2ccccc2c3ccc4cccc5c4c3c1cc5; O=C(NC)Nc4c5c(c1ccc3c2c1c4ccc2ccc3)cccc5 ; CNC(=O)Nc1c2ccccc2c3ccc4cccc5ccc1c3c45 |
1-BENZO[A]PYREN-6-YL-3-METHYL-UREA; 6-[3-METHYLUREAYL]-BENZO[A]PYRENE |
| 20024 |  BPM DB07480 ZINC000003871034 |
2 | C13 H14 O8 P2 | InChI=1S/C13H14O8P2/c14-2 2(15,16)20-12-5-1-10(2-6- 12)9-11-3-7-13(8-4-11)21- 23(17,18)19/h1-8H,9H2,(H2 ,14,15,16)(H2,17,18,19); LGSCVLKUKMBYNC-UHFFFAOYSA-N |
O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc 2)cc1; c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP (=O)(O)O; O=P(O)(O)Oc1ccc(cc1)Cc2ccc(OP( =O)(O)O)cc2 |
4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN; bis-(para-phosphophenyl) |
| 20025 |  BPN CHEMBL153580 ZINC000000157462 |
2 | C7 H7 N O3 | InChI=1S/C7H7NO3/c9-5-6-1 -3-7(4-2-6)8(10)11/h1-4,9 H,5H2; JKTYGPATCNUWKN-UHFFFAOYSA-N |
c1cc(ccc1CO)[N+](=O)[O-]; [O-][N+](=O)c1 ccc(cc1)CO; OCc1ccc(cc1)[N+]([O-])=O |
PARANITROBENZYL ALCOHOL |
| 20026 |  BPO CHEMBL283765 ZINC000003870904 |
1 | C28 H28 N4 O3 | InChI=1S/C28H28N4O3/c29-2 6(30)22-12-7-13-23(18-22) 27(34)31-24(19-8-3-1-4-9- 19)28(35)32-16-14-21(15-1 7-32)25(33)20-10-5-2-6-11 -20/h1-13,18,21,24H,14-17 H2,(H3,29,30)(H,31,34)/t2 4-/m1/s1; SEXVRUMCMJFNTJ-XMMPIXPASA-N |
O=C(N2CCC(C(=O)c1ccccc1)CC2)C(c3ccccc3)N C(=O)c4cccc(C(=[N@H])N)c4; [H]N=C(c1cccc (c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O )c4ccccc4)N; [H]/N=C(\c1cccc(c1)C(=O)N[C @H](c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc 4)/N; NC(=N)c1cccc(c1)C(=O)N[CH](C(=O)N2 CC[CH](CC2)C(=O)c3ccccc3)c4ccccc4; NC(=N )c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](C C2)C(=O)c3ccccc3)c4ccccc4 |
3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE |
| 20027 |  BPP CHEMBL407425 ZINC000018274825 |
1 | C22 H24 N4 O | InChI=1S/C22H24N4O/c23-21 (24)17-6-7-19-18(13-17)14 -20(25-19)22(27)26-10-8-1 6(9-11-26)12-15-4-2-1-3-5 -15/h1-7,13-14,16,25H,8-1 2H2,(H3,23,24); UBTZELOICBXALH-UHFFFAOYSA-N |
c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc4cc(ccc4[n H]3)C(=N)N; [H]/N=C(\c1ccc2c(c1)cc([nH]2 )C(=O)N3CCC(CC3)Cc4ccccc4)/N; O=C(c1cc2c c(ccc2[NH]1)C(=N)N)N1CCC(Cc2ccccc2)CC1; NC(=N)c1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC3)C c4ccccc4 |
2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide; 5-amidinoindole-4-benzylpiperidin |
| 20028 |  BPQ DB07481 ZINC000039046718 |
1 | C12 H17 N5 O3 | InChI=1S/C12H17N5O3/c1-12 (2,3)20-11(19)15-5-6-4-14 -8-7(6)9(18)17-10(13)16-8 /h4H,5H2,1-3H3,(H,15,19)( H4,13,14,16,17,18); RXVQMCMIOHBKNE-UHFFFAOYSA-N |
CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N ; O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N; CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c1 2 |
tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate |
| 20029 |  BPR CHEMBL63895 DB07482 ZINC000169748497 |
4 | C9 H17 B N2 O3 | InChI=1S/C9H17BN2O3/c13-9 (7-3-1-5-11-7)12-6-2-4-8( 12)10(14)15/h7-8,11,14-15 H,1-6H2/t7-,8-/m0/s1; XSBZZZGVAIXJLD-YUMQZZPRSA-N |
OB(O)[CH]1CCCN1C(=O)[CH]2CCCN2; O=C(N1C( B(O)O)CCC1)C2NCCC2; B(C1CCCN1C(=O)C2CCCN 2)(O)O; B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2) (O)O; OB(O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2 |
(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE |
| 20030 |  BPS DB07483 |
2 | C12 H10 O2 S | InChI=1S/C12H10O2S/c13-15 (14)12-9-5-4-8-11(12)10-6 -2-1-3-7-10/h1-9H,(H,13,1 4); LZCLZDCSBDVAOV-UHFFFAOYSA-N |
c1ccc(cc1)c2ccccc2S(=O)O; O=S(O)c2ccccc2 c1ccccc1; O[S@@](=O)c1ccccc1c2ccccc2; c1 ccc(cc1)c2ccccc2[S@](=O)O; O[S](=O)c1ccc cc1c2ccccc2 |
1,1'-BIPHENYL-2-SULFINIC ACID; BIPHENYL-2-SULFINIC ACID |
| 20031 |  BPT |
0 | C4 H24 Cl2 N6 Pt2 | InChI=1S/C4H12N2.2ClH.4H3 N.2Pt/c5-3-1-2-4-6;;;;;;; ;/h1-6H2;2*1H;4*1H3;;/q;; ;;;;;2*+1/p-2; IVVNZXXPAYQGSH-UHFFFAOYSA-L |
N.N.N.N.NCCCCN.Cl[Pt].Cl[Pt]; C(CC[NH2][ Pt]([NH3])([NH3])Cl)C[NH2][Pt]([NH3])([N H3])Cl |
BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPLEX; 1,1/T,T |
| 20032 |  BPU CHEMBL1231450 ZINC000008610413 |
2 | C11 H7 Br N2 O | InChI=1S/C11H7BrN2O/c12-7 -3-4-9-8(6-7)13-11(15)10- 2-1-5-14(9)10/h1-6H,(H,13 ,15); RNCKOJOKKQPZIB-UHFFFAOYSA-N |
Brc1ccc2n3cccc3C(=O)Nc2c1; Brc1cc2c(cc1) n3c(C(=O)N2)ccc3; c1cc2n(c1)-c3ccc(cc3NC 2=O)Br |
7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one |
| 20033 |  BPV CHEMBL177837 DB17135 ZINC000001718542 |
5 | C3 H3 Br O3 | InChI=1S/C3H3BrO3/c4-1-2( 5)3(6)7/h1H2,(H,6,7); PRRZDZJYSJLDBS-UHFFFAOYSA-N |
C(C(=O)C(=O)O)Br; BrCC(=O)C(=O)O; OC(=O) C(=O)CBr |
Bromopyruvate; Bromopyruvic acid; 3-bromo-2-oxopropanoic acid |
| 20034 |  BPW CHEMBL5687049 ZINC000006658015 |
2 | C9 H12 Cl N | InChI=1S/C9H12ClN/c10-9-5 -3-8(4-6-9)2-1-7-11/h3-6H ,1-2,7,11H2; RVLNDSYSQLMPRC-UHFFFAOYSA-N |
c1cc(ccc1CCCN)Cl; NCCCc1ccc(Cl)cc1 | 3-(4-chlorophenyl)propan-1-amine |
| 20035 |  BPX DB07484 ZINC000039258292 |
3 | C12 H15 N O6 | InChI=1S/C12H15NO6/c14-11 (15)10(6-9-4-2-1-3-5-9)7- 12(16,17)8-13(18)19/h1-5, 10,16-17H,6-8H2,(H,14,15) /t10-/m1/s1; CGGNZMVODZPHHK-SNVBAGLBSA-N |
OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-]) =O; [O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccc cc1; OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+] ([O-])=O; c1ccc(cc1)CC(CC(C[N+](=O)[O-]) (O)O)C(=O)O; c1ccc(cc1)C[C@H](CC(C[N+](= O)[O-])(O)O)C(=O)O |
(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid |
| 20036 |  BPY DB02923 ZINC000000901387 |
14 | C12 H10 O2 | InChI=1S/C12H10O2/c13-11- 8-4-7-10(12(11)14)9-5-2-1 -3-6-9/h1-8,13-14H; YKOQAAJBYBTSBS-UHFFFAOYSA-N |
Oc1cccc(c2ccccc2)c1O; c1ccc(cc1)c2cccc(c 2O)O; Oc2c(c1ccccc1)cccc2O |
BIPHENYL-2,3-DIOL |
| 20037 |  BPZ CHEMBL1231453 DB07485 ZINC000000225610 |
3 | C18 H20 O2 | InChI=1S/C18H20O2/c19-16- 8-4-14(5-9-16)18(12-2-1-3 -13-18)15-6-10-17(20)11-7 -15/h4-11,19-20H,1-3,12-1 3H2; SDDLEVPIDBLVHC-UHFFFAOYSA-N |
c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O; Oc1ccc (cc1)C3(c2ccc(O)cc2)CCCCC3; Oc1ccc(cc1)C 2(CCCCC2)c3ccc(O)cc3 |
4,4'-cyclohexane-1,1-diyldiphenol; 4,4-Cyclohexylidenebisphenol, bisphenol Z |
| 20038 |  BQ0 CHEMBL4587000 |
1 | C31 H39 N7 O2 | InChI=1S/C31H39N7O2/c1-20 -10-12-25(21(2)18-20)38-2 9(32-28(33-38)31(40)36-16 -14-34(4)15-17-36)23-11-1 3-26-27(19-23)37(24-8-6-7 -9-24)22(3)30(39)35(26)5/ h10-13,18-19,22,24H,6-9,1 4-17H2,1-5H3/t22-/m1/s1; XLDSWHQAEWXEHF-JOCHJYFZSA-N |
Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C )c4ccc5c(c4)N(C(C(=O)N5C)C)C6CCCC6; CC6N (C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c 4c(C)cc(cc4)C)ccc5N(C6=O)C; Cc1ccc(c(c1) C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4) N([C@@H](C(=O)N5C)C)C6CCCC6; C[C@H]1N(C2 CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C) cc5C)C(=O)N6CCN(C)CC6; C[CH]1N(C2CCCC2)c 3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C( =O)N6CCN(C)CC6 |
(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one |
| 20039 |  BQ1 CHEMBL376488 DB08903 ZINC000004655029 |
69 | C32 H31 Br N2 O2 | InChI=1S/C32H31BrN2O2/c1- 35(2)19-18-32(36,28-15-9- 13-22-10-7-8-14-26(22)28) 30(23-11-5-4-6-12-23)27-2 1-24-20-25(33)16-17-29(24 )34-31(27)37-3/h4-17,20-2 1,30,36H,18-19H2,1-3H3/t3 0-,32-/m1/s1; QUIJNHUBAXPXFS-XLJNKUFUSA-N |
CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccc cc3)c4cc5cc(ccc5nc4OC)Br)O; COc1nc2ccc(B r)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C )c4cccc5ccccc45; COc1nc2ccc(Br)cc2cc1[CH ](c3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45 ; Brc1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)( c5c4ccccc4ccc5)CCN(C)C; CN(C)CCC(c1cccc2 c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)Br )O |
Bedaquiline |
| 20040 |  BQ2 CHEMBL5687037 ZINC000011638836 |
1 | C11 H13 N O2 | InChI=1S/C11H13NO2/c13-8- 11(14)12-6-5-9-3-1-2-4-10 (9)7-12/h1-4,13H,5-8H2; GAWPDYDIDUAIGZ-UHFFFAOYSA-N |
c1ccc2c(c1)CCN(C2)C(=O)CO; OCC(=O)N1CCc2 ccccc2C1 |
1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone |
| 20041 |  BQ3 CHEMBL4522789 ZINC000012957716 |
2 | C14 H20 N2 O2 | InChI=1S/C14H20N2O2/c1-14 (2,3)18-13(17)16-7-6-10-4 -5-12(15)8-11(10)9-16/h4- 5,8H,6-7,9,15H2,1-3H3; AGRBXKCSGCUXST-UHFFFAOYSA-N |
CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)N; CC(C)(C )OC(=O)N1CCc2ccc(N)cc2C1; C(OC(=O)N1Cc2c (CC1)ccc(N)c2)(C)(C)C |
tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate |
| 20042 |  BQ4 ZINC000379702115 |
1 | C10 H8 O5 | InChI=1S/C10H8O5/c11-7-3- 1-2-6(4-7)8(12)5-9(13)10( 14)15/h1-5,11,13H,(H,14,1 5)/b9-5-; WWHSBYDKAHIVPP-UITAMQMPSA-N |
c1cc(cc(c1)O)C(=O)C=C(C(=O)O)O; OC(=O)C( O)=CC(=O)c1cccc(O)c1; c1cc(cc(c1)O)C(=O) /C=C(/C(=O)O)\O; c1ccc(O)cc1C([C@H]=C(C( O)=O)O)=O; OC(=O)\C(O)=C\C(=O)c1cccc(O)c 1 |
(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid; 3-hydroxy-phenyldiketoacid |
| 20043 |  BQ5 CHEMBL5687040 ZINC000036379534 |
1 | C13 H15 N3 | InChI=1S/C13H15N3/c14-9-1 2-11-7-4-8-13(11)16(15-12 )10-5-2-1-3-6-10/h1-3,5-6 H,4,7-9,14H2; AITOIMRCVCWDAG-UHFFFAOYSA-N |
c1ccc(cc1)n2c3c(c(n2)CN)CCC3; NCc1nn(c2c cccc2)c3CCCc13 |
(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine |
| 20044 |  BQ6 |
2 | C21 H23 F N4 O4 S | InChI=1S/C21H23FN4O4S/c1- 12-4-14-5-15(8-30-18(14)7 -17(12)22)25-31(28,29)19- 6-16(13(2)24-19)20(27)26- 10-21(3,9-23)11-26/h4,6-7 ,15,24-25H,5,8,10-11H2,1- 3H3/t15-/m0/s1; PKIDWDVQYYRRMY-HNNXBMFYSA-N |
Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c ([nH]3)C)C(=O)N4CC(C4)(C)C#N; Cc1[nH]c(c c1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H] 3COc4cc(F)c(C)cc4C3; N#CC1(C)CN(C1)C(=O) c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2 OC1; Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc( c([nH]3)C)C(=O)N4CC(C4)(C)C#N; Cc1[nH]c( cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3 COc4cc(F)c(C)cc4C3 |
4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide |
| 20045 |  BQ7 ZINC000005175274 |
16 | C9 H9 F2 N O2 | InChI=1S/C9H9F2NO2/c10-9( 11,8(13)14)7(12)6-4-2-1-3 -5-6/h1-5,7H,12H2,(H,13,1 4)/t7-/m0/s1; RNXZEHZGLUONSK-ZETCQYMHSA-N |
N[C@@H](c1ccccc1)C(F)(F)C(O)=O; O=C(O)C( F)(F)C(N)c1ccccc1; c1ccc(cc1)C(C(C(=O)O) (F)F)N; c1ccc(cc1)[C@@H](C(C(=O)O)(F)F)N ; N[CH](c1ccccc1)C(F)(F)C(O)=O |
(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid |
| 20046 |  BQ8 |
2 | C15 H17 N5 O4 S | InChI=1S/C15H17N5O4S/c1-6 (18-14(16)17)13(24)20-15- 19-11(7(2)21)12(25-15)8-3 -9(22)5-10(23)4-8/h3-6,22 -23H,1-2H3,(H4,16,17,18)( H,19,20,24)/t6-/m1/s1; UGPBIUVAGLINNK-ZCFIWIBFSA-N |
CC(C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C )NC(=N)N; C[C@@H](NC(N)=N)C(=O)Nc1sc(c2c c(O)cc(O)c2)c(n1)C(C)=O; [H]/N=C(/N)\N[C @H](C)C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(= O)C; C[CH](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc( O)c2)c(n1)C(C)=O |
(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide |
| 20047 |  BQ9 |
1 | C29 H50 O5 | InChI=1S/C29H50O5/c1-3-5- 7-9-11-13-14-16-18-20-22- 24-29(32)34-27(25-30)26-3 3-28(31)23-21-19-17-15-12 -10-8-6-4-2/h5,7,11,13,16 ,18,27,30H,3-4,6,8-10,12, 14-15,17,19-26H2,1-2H3/b7 -5+,13-11+,18-16+/t27-/m1 /s1; VISPTZOKUBCLGQ-AUBZEWDZSA-N |
CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CC C=CCC; CCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)C CCC=CCC=CCC=CCC; CCCCCCCCCCCC(=O)OC[C@@H ](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC; CCCCC CCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC/C=C/C/C =C/C/C=C/CC; C(=O)(CCC\C=C\CC=[C@H]C[C@H ]=CCC)OC(CO)COC(CCCCCCCCCCC)=O |
(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate |
| 20048 |  BQA |
2 | C26 H28 Br F3 N2 O3 | InChI=1S/C26H28BrF3N2O3/c 27-20-9-7-19(8-10-20)25(2 4(35)31-22(23(33)34)15-17 -5-6-17)11-13-32(14-12-25 )16-18-3-1-2-4-21(18)26(2 8,29)30/h1-4,7-10,17,22H, 5-6,11-16H2,(H,31,35)(H,3 3,34)/t22-/m0/s1; XTCYTRMSAWHHGP-QFIPXVFZSA-N |
N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc 3)Br)C(NC(CC4CC4)C(O)=O)=O; OC(=O)[CH](C C1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F )c4ccc(Br)cc4; c1ccc(c(c1)CN2CCC(CC2)(c3 ccc(cc3)Br)C(=O)N[C@@H](CC4CC4)C(=O)O)C( F)(F)F; c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3 )Br)C(=O)NC(CC4CC4)C(=O)O)C(F)(F)F; OC(= O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc 3C(F)(F)F)c4ccc(Br)cc4 |
N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine |
| 20049 |  BQB |
2 | C13 H8 I N3 O5 | InChI=1S/C13H8IN3O5/c14-1 1-6-8(5-10(12(11)18)13(19 )20)16-15-7-1-3-9(4-2-7)1 7(21)22/h1-6,18H,(H,19,20 )/b16-15+; GBJFASRAKIVVBQ-FOCLMDBBSA-N |
c1cc(ccc1N=Nc2cc(c(c(c2)I)O)C(=O)O)[N+]( =O)[O-]; c1cc(ccc1/N=N/c2cc(c(c(c2)I)O)C (=O)O)[N+](=O)[O-]; OC(=O)c1cc(cc(I)c1O) N=Nc2ccc(cc2)[N+]([O-])=O |
5-(4-nitrophenylazo)-3-iodosalicylic acid |
| 20050 |  BQC CHEMBL4520035 |
2 | C21 H18 N4 O4 S | InChI=1S/C21H18N4O4S/c26- 20-16-11-25(9-8-18(16)22- 19(23-20)13-4-2-1-3-5-13) 21(27)14-6-7-17-15(10-14) 12-30(28,29)24-17/h1-7,10 ,24H,8-9,11-12H2,(H,22,23 ,26); XRENRYGQQDHQAY-UHFFFAOYSA-N |
c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c 4ccc5c(c4)CS(=O)(=O)N5; S2(=O)(Nc1ccc(cc 1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc 5)=O; O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[ S](=O)(=O)Cc4c3)c5ccccc5 |
5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione |
| 20051 |  BQD |
0 | C18 H19 Br N2 O3 | InChI=1S/C18H19BrN2O3/c1- 2-16(23)21-8-7-15(22)17(2 1)18(24)20-14-6-4-11-9-13 (19)5-3-12(11)10-14/h3-6, 9-10,15,17,22H,2,7-8H2,1H 3,(H,20,24)/t15-,17+/m1/s 1; MFZHXIHGHGFXNJ-WBVHZDCISA-N |
CCC(=O)N1CCC(C1C(=O)Nc2ccc3cc(ccc3c2)Br) O; CCC(=O)N1CC[C@@H](O)[C@H]1C(=O)Nc2ccc 3cc(Br)ccc3c2; CCC(=O)N1CC[C@H]([C@H]1C( =O)Nc2ccc3cc(ccc3c2)Br)O; CCC(=O)N1CC[CH ](O)[CH]1C(=O)Nc2ccc3cc(Br)ccc3c2; C3C(C (C(=O)Nc2cc1ccc(cc1cc2)Br)N(C(CC)=O)C3)O |
(3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide |
| 20052 |  BQE CHEMBL4636300 |
1 | C23 H30 F2 N6 O2 S | InChI=1S/C23H30F2N6O2S/c1 -14(32)19-20(16-10-17(26) 12-28-11-16)34-22(29-19)3 0-21(33)18-13-27-7-9-31(1 8)8-4-15-2-5-23(24,25)6-3 -15/h10-12,15,18,27H,2-9, 13,26H2,1H3,(H,29,30,33)/ t18-/m1/s1; OVBCFTIQGNIZAI-GOSISDBHSA-N |
CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3 CCC(F)(F)CC3)c4cncc(N)c4; CC(=O)C1=C(SC( =NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc( cnc4)N; CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNC CN2CCC3CCC(F)(F)CC3)c4cncc(N)c4; CC(=O)C 1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3) (F)F)/N1)c4cc(cnc4)N |
(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide |
| 20053 |  BQF CHEMBL4474283 |
4 | C20 H15 N O5 | InChI=1S/C20H15NO5/c22-18 (12-5-7-13(8-6-12)19(23)2 4)21-10-9-14-15-3-1-2-4-1 7(15)26-20(25)16(14)11-21 /h1-8H,9-11H2,(H,23,24); OXUKTNZACAKVRG-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc 4ccccc34; c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4 ccc(cc4)C(=O)O)C(=O)O2; C(O)(c1ccc(cc1)C (=O)N4CC3=C(c2c(cccc2)OC3=O)CC4)=O |
4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid |
| 20054 |  BQG |
2 | C63 H80 N11 O10 P S | InChI=1S/C63H80N11O10PS/c 64-62(65)67-36-20-34-57(8 5(81,83-46-25-10-3-11-26- 46)84-47-27-12-4-13-28-47 )73-60(78)51(38-45-39-68- 49-30-16-15-29-48(45)49)7 0-61(79)52(41-82-40-44-23 -8-2-9-24-44)71-59(77)50( 37-43-21-6-1-7-22-43)69-5 6(76)33-14-5-19-35-66-55( 75)32-18-17-31-54-58-53(4 2-86-54)72-63(80)74-58/h1 -4,6-13,15-16,21-30,45,50 -54,57-58,68H,5,14,17-20, 31-42H2,(H,66,75)(H,69,76 )(H,70,79)(H,71,77)(H,73, 78)(H4,64,65,67)(H2,72,74 ,80)/t45-,50-,51+,52+,53? ,54?,57-,58?/m1/s1; BHJHSDZSFPCDTE-HUFVZHETSA-N |
c1ccc(cc1)CC(C(=O)NC(COCc2ccccc2)C(=O)NC (CC3CNc4c3cccc4)C(=O)NC(CCCNC(=N)N)P(=O) (Oc5ccccc5)Oc6ccccc6)NC(=O)CCCCCNC(=O)CC CCC7C8C(CS7)NC(=O)N8; NC(=N)NCCC[C@H](NC (=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H ](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC( =O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](= O)(Oc7ccccc7)Oc8ccccc8; NC(=N)NCCC[CH](N C(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](C OCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CC CCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc 7ccccc7)Oc8ccccc8; [H]/N=C(\N)/NCCC[C@H] (NC(=O)[C@H](C[C@@H]1CNc2c1cccc2)NC(=O)[ C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4) NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6) P(=O)(Oc7ccccc7)Oc8ccccc8 |
(2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide |
| 20055 |  BQH |
1 | C10 H14 N4 O2 S | InChI=1S/C10H14N4O2S/c1-6 (15)8-5-17-10(13-8)14-9(1 6)7-4-11-2-3-12-7/h5,7,11 -12H,2-4H2,1H3,(H,13,14,1 6)/t7-/m0/s1; AESXBAWWRWZMPF-ZETCQYMHSA-N |
CC(=O)c1csc(n1)NC(=O)[C@@H]2CNCCN2; CC(= O)c1csc(NC(=O)[C@@H]2CNCCN2)n1; CC(=O)c1 csc(NC(=O)[CH]2CNCCN2)n1; CC(=O)c1csc(n1 )NC(=O)C2CNCCN2 |
(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide |
| 20056 |  BQI CHEMBL3609729 ZINC000072188048 |
2 | C12 H12 N6 S | InChI=1S/C12H12N6S/c1-7-3 -4-13-11(16-7)18-12-17-10 (8(2)19-12)9-5-14-15-6-9/ h3-6H,1-2H3,(H,14,15)(H,1 3,16,17,18); MIQNXKWDQRNHAU-UHFFFAOYSA-N |
Cc1sc(Nc2nccc(C)n2)nc1c3c[nH]nc3; Cc1ccn c(n1)Nc2nc(c(s2)C)c3c[nH]nc3 |
5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine; ADX88178 |
| 20057 |  BQJ |
2 | C34 H49 F3 N6 O2 S | InChI=1S/C34H49F3N6O2S/c1 -4-13-43-29-12-18-42(31(4 4)21-25-10-16-41(17-11-25 )32(45)24-39(2)3)23-27(29 )33(38-43)26-8-9-28(34(35 ,36)37)30(22-26)46-20-19- 40-14-6-5-7-15-40/h8-9,22 ,25H,4-7,10-21,23-24H2,1- 3H3; NUSUQUBVOSMEDW-UHFFFAOYSA-N |
CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F )(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C ; CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F) F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C ; N1(CCCCC1)CCSc5c(ccc(c2nn(CCC)c4c2CN(C (CC3CCN(C(CN(C)C)=O)CC3)=O)CC4)c5)C(F)(F )F |
2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one |
| 20058 |  BQK |
1 | C16 H18 N4 O4 S | InChI=1S/C16H18N4O4S/c1-8 (21)13-14(9-4-10(22)6-11( 23)5-9)25-16(19-13)20-15( 24)12-7-17-2-3-18-12/h4-6 ,12,17-18,22-23H,2-3,7H2, 1H3,(H,19,20,24)/t12-/m1/ s1; XEVZKKXMSLWLTA-GFCCVEGCSA-N |
CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc( cc(c3)O)O; CC(=O)c1nc(NC(=O)[CH]2CNCCN2) sc1c3cc(O)cc(O)c3; CC(=O)c1c(sc(n1)NC(=O )C2CNCCN2)c3cc(cc(c3)O)O; CC(=O)c1nc(NC( =O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3 |
(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide |
| 20059 |  BQL |
0 | C12 H18 N3 O10 P | InChI=1S/C12H18N3O10P/c13 -6(3-16)4-23-26(21,22)24- 5-7-9(18)10(19)11(25-7)15 -2-1-8(17)14-12(15)20/h1- 3,6-7,9-11,18-19H,4-5,13H 2,(H,21,22)(H,14,17,20)/t 6-,7-,9-,10-,11-/m1/s1; DGKQNNIXYUXPCL-JBSYKWBFSA-N |
N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H] (O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O; N[CH](C O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2 C=CC(=O)NC2=O)C=O; C1=CN(C(=O)NC1=O)C2C( C(C(O2)COP(=O)(O)OCC(C=O)N)O)O; C1=CN(C( =O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)OC[C@@H](C=O)N)O)O |
[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 20060 |  BQM CHEMBL478464 DB07486 ZINC000034637608 |
2 | C21 H18 F6 N2 O2 S | InChI=1S/C21H18F6N2O2S/c2 2-20(23,24)18-13(5-7-17(3 0)29-8-10-31-11-9-29)4-6- 16(19(18)21(25,26)27)32-1 5-3-1-2-14(28)12-15/h1-7, 12H,8-11,28H2/b7-5+; KLSZVPNVFKKIRD-FNORWQNLSA-N |
c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F) C=CC(=O)N3CCOCC3)N; Nc1cccc(Sc2ccc(C=CC( =O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1; O= C(\C=C\c2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C (F)(F)F)N3CCOCC3; Nc1cccc(Sc2ccc(\C=C\C( =O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1; c1 cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)\C =C\C(=O)N3CCOCC3)N |
3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline |
| 20061 |  BQN CHEMBL487705 ZINC000039046720 |
2 | C27 H22 F6 N2 O3 S | InChI=1S/C27H22F6N2O3S/c2 8-26(29,30)24-19(8-10-23( 36)35-12-14-37-15-13-35)7 -9-22(25(24)27(31,32)33)3 9-21-6-2-1-5-20(21)38-17- 18-4-3-11-34-16-18/h1-11, 16H,12-15,17H2/b10-8+; ZRIKDHLPCRURPX-CSKARUKUSA-N |
FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC (=O)N4CCOCC4)c1C(F)(F)F; c1ccc(c(c1)OCc2 cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC (=O)N4CCOCC4; FC(F)(F)c1c(Sc2ccccc2OCc3c ccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F; c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F )F)C(F)(F)F)\C=C\C(=O)N4CCOCC4; O=C(\C=C \c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F) C(F)(F)F)N4CCOCC4 |
4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine |
| 20062 |  BQO |
0 | C13 H20 N3 O10 P | InChI=1S/C13H20N3O10P/c1- 6(7(14)4-17)26-27(22,23)2 4-5-8-10(19)11(20)12(25-8 )16-3-2-9(18)15-13(16)21/ h2-4,6-8,10-12,19-20H,5,1 4H2,1H3,(H,22,23)(H,15,18 ,21)/t6-,7-,8-,10-,11-,12 -/m1/s1; MTUPUTQZEYXVLI-ZXIMEAKPSA-N |
C[C@H]([C@@H](C=O)N)OP(=O)(O)OC[C@@H]1[C @H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O; C[CH](O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C H]1O)N2C=CC(=O)NC2=O)[CH](N)C=O; C[C@@H] (O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H ]1O)N2C=CC(=O)NC2=O)[C@H](N)C=O; CC(C(C= O)N)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2= O)O)O |
[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 20063 |  BQP |
2 | C37 H53 F4 N5 O2 S | InChI=1S/C37H53F4N5O2S/c3 8-30-11-17-43(18-12-30)20 -22-49-34-24-29(7-8-32(34 )37(39,40)41)36-31-26-45( 19-13-33(31)46(42-36)14-4 -21-47)35(48)23-27-9-15-4 4(16-10-27)25-28-5-2-1-3- 6-28/h7-8,24,27-28,30,47H ,1-6,9-23,25-26H2; HHMNMVKIYRQSRB-UHFFFAOYSA-N |
N1(CCC(F)CC1)CCSc2c(C(F)(F)F)ccc(c2)c6c3 c(CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)n(CCC O)n6; c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C (=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F) C(F)(F)F; OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC 3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5 )CC6CCCCC6 |
2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |
| 20064 |  BQQ |
1 | C15 H18 N6 O2 S | InChI=1S/C15H18N6O2S/c1-8 (22)12-13(9-4-10(16)6-18- 5-9)24-15(20-12)21-14(23) 11-7-17-2-3-19-11/h4-6,11 ,17,19H,2-3,7,16H2,1H3,(H ,20,21,23)/t11-/m0/s1; CTUFUQNJXFRTNL-NSHDSACASA-N |
CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N )c3; CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c 3cncc(N)c3; CC(=O)c1c(sc(n1)NC(=O)[C@@H] 2CNCCN2)c3cc(cnc3)N; CC(=O)c1c(sc(n1)NC( =O)C2CNCCN2)c3cc(cnc3)N |
(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide |
| 20065 |  BQR CHEMBL4129665 ZINC000263620725 |
1 | C19 H20 N4 O3 | InChI=1S/C19H20N4O3/c1-20 -19(24)11-22-18-10-21-14- 6-4-12(8-15(14)23-18)13-5 -7-16(25-2)17(9-13)26-3/h 4-10H,11H2,1-3H3,(H,20,24 )(H,22,23); LYPCULYCGFOIDA-UHFFFAOYSA-N |
CNC(=O)CNc1cnc2ccc(cc2n1)c3ccc(c(c3)OC)O C; N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC (=O)NC; CNC(=O)CNc1cnc2ccc(cc2n1)c3ccc(O C)c(OC)c3 |
N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide |
| 20066 |  BQS |
2 | C37 H54 F3 N5 O S | InChI=1S/C37H54F3N5OS/c1- 2-16-45-33-15-21-44(35(46 )24-28-13-19-43(20-14-28) 26-29-9-5-3-6-10-29)27-31 (33)36(41-45)30-11-12-32( 37(38,39)40)34(25-30)47-2 3-22-42-17-7-4-8-18-42/h1 1-12,25,28-29H,2-10,13-24 ,26-27H2,1H3; QKTCJJYONPZDQD-UHFFFAOYSA-N |
CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F) c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6; CC Cn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)( F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6; C1 CCCCN1CCSc2cc(ccc2C(F)(F)F)c3c4c(n(CCC)n 3)CCN(C4)C(=O)CC5CCN(CC5)CC6CCCCC6 |
2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |
| 20067 |  BQT CHEMBL4636323 |
1 | C10 H13 N3 O2 S | InChI=1S/C10H13N3O2S/c1-5 (11)9(15)13-10-12-8-6(14) 3-2-4-7(8)16-10/h5H,2-4,1 1H2,1H3,(H,12,13,15)/t5-/ m1/s1; IOUBCOWUBQDGKF-RXMQYKEDSA-N |
C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1; C[C@@H] (N)C(=O)Nc1sc2CCCC(=O)c2n1; CC(C(=O)Nc1n c2c(s1)CCCC2=O)N; C[C@H](C(=O)Nc1nc2c(s1 )CCCC2=O)N |
(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide |
| 20068 |  BQU |
1 | C19 H18 N2 O3 S | InChI=1S/C19H18N2O3S/c20- 16-8-6-14(10-13(16)7-9-19 (22)23)17-12-25-18(21-17) 11-24-15-4-2-1-3-5-15/h1- 6,8,10,12H,7,9,11,20H2,(H ,22,23); RXPAQUQGUPYCSG-UHFFFAOYSA-N |
c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O )N; Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3) n2 |
3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid |
| 20069 |  BQV |
2 | C13 H13 N O3 S3 | InChI=1S/C13H13NO3S3/c1-2 0(16,17)14-13(15)11-5-2-4 -10(8-11)9-19-12-6-3-7-18 -12/h2-8H,9H2,1H3,(H,14,1 5); VUNXNZBHBBHTIB-UHFFFAOYSA-N |
c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2; C S(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2; C[S] (=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1 |
N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide |
| 20070 |  BQW |
2 | C9 H17 N5 O2 S | InChI=1S/C9H17N5O2S/c1-4( 12-8(10)11)7(16)14-9-13-6 (3-17-9)5(2)15/h4,6,9,13H ,3H2,1-2H3,(H,14,16)(H4,1 0,11,12)/t4-,6?,9?/m1/s1; LAWADVQORXPDOH-VKJXWFFISA-N |
CC(C(=O)NC1NC(CS1)C(=O)C)NC(=N)N; C[CH]( NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O; [H] /N=C(/N)\N[C@H](C)C(=O)NC1NC(CS1)C(=O)C; C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS 1)C(C)=O |
(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide |
| 20071 |  BQX CHEMBL5611998 |
1 | C19 H30 N10 O4 S2 | InChI=1S/C19H30N10O4S2/c2 0-16-15-17(23-10-22-16)29 (11-24-15)8-4-3-7-25-35(3 2,33)28-18(30)21-6-2-1-5- 13-14-12(9-34-13)26-19(31 )27-14/h10-14,25H,1-9H2,( H2,20,22,23)(H2,21,28,30) (H2,26,27,31)/t12-,13-,14 -/m0/s1; NMZPYNDZFONMFP-IHRRRGAJSA-N |
c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NC CCCC3C4C(CS3)NC(=O)N4)N; Nc1ncnc2n(CCCCN [S](=O)(=O)NC(=O)NCCCC[CH]3SC[CH]4NC(=O) N[CH]34)cnc12; c1nc(c2c(n1)n(cn2)CCCCNS( =O)(=O)NC(=O)NCCCC[C@H]3C4C(CS3)NC(=O)N4 )N; Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCC C[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12 |
1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea |
| 20072 |  BQY |
2 | C13 H18 O7 | InChI=1S/C13H18O7/c1-18-7 -4-2-3-5-8(7)19-13-12(17) 11(16)10(15)9(6-14)20-13/ h2-5,9-17H,6H2,1H3/t9-,10 +,11+,12-,13-/m1/s1; WBZPEZUBVIAKKS-KSSYENDESA-N |
COc1ccccc1OC2C(C(C(C(O2)CO)O)O)O; COc1cc ccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C @H]2O; COc1ccccc1O[C@H]2[C@@H]([C@H]([C@ H]([C@H](O2)CO)O)O)O; COc1ccccc1O[CH]2O[ CH](CO)[CH](O)[CH](O)[CH]2O; c2cc(c(OC1C (O)C(O)C(C(CO)O1)O)cc2)OC |
2-methoxyphenyl beta-D-galactopyranoside; o-methoxyphenyl beta-galactoside; OMPG; 2-methoxyphenyl beta-D-galactoside; 2-methoxyphenyl D-galactoside; 2-methoxyphenyl galactoside |
| 20073 |  BQZ ZINC000100053716 |
6 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 2-3(14)4(15)10(21)12(22-2 )23-11-8(19)6(17)5(16)7(1 8)9(11)20/h2-21H,1H2/t2-, 3+,4+,5-,6-,7+,8+,9+,10-, 11-,12-/m1/s1; VCWMRQDBPZKXKG-DXNLKLAMSA-N |
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O) [C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H] (O)[C@H]1O; C(C1C(C(C(C(O1)OC2C(C(C(C(C2 O)O)O)O)O)O)O)O)O; C([C@@H]1[C@@H]([C@@H ]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]( [C@@H]2O)O)O)O)O)O)O)O)O; OC[CH]1O[CH](O [CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O) [CH](O)[CH](O)[CH]1O |
galactinol |
| 20074 |  BR |
96 | Br | InChI=1S/BrH/h1H/p-1; CPELXLSAUQHCOX-UHFFFAOYSA-M |
[Br-] | BROMIDE ION |
| 20075 |  BR0 CHEMBL1738776 ZINC000004638876 |
1 | C14 H12 N2 O6 | InChI=1S/C14H12N2O6/c17-1 3(18)8-4-5-9(16(21)22)10- 6-2-1-3-7(6)12(14(19)20)1 5-11(8)10/h1-2,4-7,12,15H ,3H2,(H,17,18)(H,19,20)/t 6-,7+,12-/m1/s1; CTXNQOWRJIPUOM-KEHGIVTQSA-N |
O=C(O)c1c3c(c([N+]([O-])=O)cc1)C2C=CCC2C (C(=O)O)N3; c1cc(c2c(c1C(=O)O)NC(C3C2C=C C3)C(=O)O)[N+](=O)[O-]; OC(=O)[C@@H]1Nc2 c(ccc(c2[C@@H]3C=CC[C@H]13)[N+]([O-])=O) C(O)=O; OC(=O)[CH]1Nc2c(ccc(c2[CH]3C=CC[ CH]13)[N+]([O-])=O)C(O)=O; c1cc(c2c(c1C( =O)O)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)O)[N +](=O)[O-] |
(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid |
| 20076 |  BR1 ZINC000098208705 |
2 | C22 H25 Br N2 O2 | InChI=1S/C22H25BrN2O2/c23 -14-18-12-13-19(24-15-18) 21-16-25-22(27-21)20(26)1 1-7-2-1-4-8-17-9-5-3-6-10 -17/h3,5-6,9-10,12-13,15- 16,20,26H,1-2,4,7-8,11,14 H2/t20-/m0/s1; LMYCIAKTMGFSLZ-FQEVSTJZSA-N |
c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr )O; BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3cc ccc3; O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3cc c(CBr)cn3; c1ccc(cc1)CCCCCC[C@@H](c2ncc( o2)c3ccc(cn3)CBr)O; O[C@@H](CCCCCCc1cccc c1)c2oc(cn2)c3ccc(CBr)cn3 |
(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol; 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form |
| 20077 |  BR2 ZINC000095921305 |
2 | C20 H15 F2 N5 O4 S | InChI=1S/C20H15F2N5O4S/c1 -31-20-13-9-11(10-23-18(1 3)25-26-20)24-19(28)16-14 (21)7-8-15(17(16)22)27-32 (29,30)12-5-3-2-4-6-12/h2 -11,27H,1H3,(H,24,28)/t11 -/m0/s1; AJASXPMSFTXFNS-NSHDSACASA-N |
COC1=NN=C2C1=CC(C=N2)NC(=O)c3c(ccc(c3F)N S(=O)(=O)c4ccccc4)F; O=S(=O)(c1ccccc1)Nc 2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3 ; COC1=NN=C2N=C[CH](NC(=O)c3c(F)ccc(N[S] (=O)(=O)c4ccccc4)c3F)C=C12; COC1=NN=C2N= C[C@@H](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4cc ccc4)c3F)C=C12 |
2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide |
| 20078 |  BR3 DB07487 |
1 | C11 H14 O3 P | InChI=1S/C11H15O3P/c1-8-2 -5-11-9(6-8)3-4-10(14-11) 7-15(12)13/h2,5-6,10,15H, 3-4,7H2,1H3,(H,12,13)/p-1 /t10-/m0/s1; QTHZTDVLJRQOGF-JTQLQIEISA-M |
Cc1ccc2c(c1)CCC(O2)CP(=O)[O-]; Cc1ccc2O[ CH](CCc2c1)C[PH]([O-])=O; Cc1ccc2c(c1)CC [C@H](O2)C[P@H](=O)[O-]; Cc1ccc2O[C@@H]( CCc2c1)C[PH]([O-])=O; [O-]P(=O)CC2Oc1ccc (cc1CC2)C |
(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE |
| 20079 |  BR4 DB03471 ZINC000006579298 |
1 | C25 H33 N O3 | InChI=1S/C25H33NO3/c27-24 (16-10-2-1-5-11-21-12-6-3 -7-13-21)26-23(19-20-25(2 8)29)18-17-22-14-8-4-9-15 -22/h3-4,6-9,12-15,23H,1- 2,5,10-11,16-20H2,(H,26,2 7)(H,28,29)/t23-/m1/s1; SMNHQYPORNSAQH-HSZRJFAPSA-N |
c1ccc(cc1)CCCCCCC(=O)NC(CCc2ccccc2)CCC(= O)O; c1ccc(cc1)CCCCCCC(=O)N[C@H](CCc2ccc cc2)CCC(=O)O; OC(=O)CC[C@@H](CCc1ccccc1) NC(=O)CCCCCCc2ccccc2; OC(=O)CC[CH](CCc1c cccc1)NC(=O)CCCCCCc2ccccc2; O=C(O)CCC(NC (=O)CCCCCCc1ccccc1)CCc2ccccc2 |
6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID |
| 20080 |  BR5 |
1 | C4 H10 O3 P | InChI=1S/C4H11O3P/c1-2-7- 3-4-8(5)6/h8H,2-4H2,1H3,( H,5,6)/p-1; XCMXNBBWZYFHSD-UHFFFAOYSA-M |
CCOCCP(=O)[O-]; [O-]P(=O)CCOCC; CCOCC[P@ H](=O)[O-]; CCOCC[PH]([O-])=O |
2-ETHOXYETHYLPHOSPHINATE |
| 20081 |  BR6 ZINC000058638380 |
1 | C14 H12 Br N3 | InChI=1S/C14H12BrN3/c15-1 2-5-7-13(8-6-12)18-9-10-1 -3-11(4-2-10)14(16)17/h1- 9H,(H3,16,17)/b18-9+; JQXAHUQWUIRBGQ-GIJQJNRQSA-N |
Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2; c 1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N; [H]/N=C( /c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N; NC(=N)c 1ccc(cc1)C=Nc2ccc(Br)cc2 |
(E)-4-((4-bromophenylimino)methyl)benzimidamide |
| 20082 |  BR7 |
19 | C12 H20 Br N | InChI=1S/C12H20BrN/c1-9-3 -10(2)5-11(13,4-9)8-12(14 ,6-9)7-10/h3-8,14H2,1-2H3 /t9-,10+,11+,12-; UKCUZUGMIJFTKF-IWDIQUIJSA-N |
C[C]12C[C]3(C)CC(N)(C1)CC(Br)(C2)C3; BrC 13CC2(CC(N)(CC(C1)(C)C2)C3)C; C[C@@]12C[ C@@]3(C)CC(N)(C1)CC(Br)(C2)C3; C[C@@]12C [C@]3(CC(C1)(CC(C2)(C3)Br)N)C; CC12CC3(C C(C1)(CC(C2)(C3)Br)N)C |
Bromomemantine |
| 20083 |  BR8 CHEMBL574699 ZINC000005187769 |
15 | C4 H4 N2 O3 | InChI=1S/C4H4N2O3/c7-2-1- 3(8)6-4(9)5-2/h1H2,(H2,5, 6,7,8,9); HNYOPLTXPVRDBG-UHFFFAOYSA-N |
O=C1NC(=O)NC(=O)C1; C1C(=O)NC(=O)NC1=O; O=C1CC(=O)NC(=O)N1 |
BARBITURIC ACID |
| 20084 |  BR9 CHEMBL4060760 ZINC000018995568 |
1 | C5 H6 Br N3 | InChI=1S/C5H6BrN3/c6-3-1- 4(7)5(8)9-2-3/h1-2H,7H2,( H2,8,9); YRGMYJUKFJPNPD-UHFFFAOYSA-N |
Nc1cc(Br)cnc1N; c1c(cnc(c1N)N)Br | 5-bromopyridine-2,3-diamine |
| 20085 |  BRA CHEMBL336434 ZINC000027519870 |
0 | C35 H43 N7 O2 | InChI=1S/C35H43N7O2/c1-40 (2)28-11-7-25(8-12-28)38- 35-29-13-9-26(36-33(43)15 -21-41-17-3-4-18-41)23-31 (29)39-32-24-27(10-14-30( 32)35)37-34(44)16-22-42-1 9-5-6-20-42/h7-14,23-24H, 3-6,15-22H2,1-2H3,(H,36,4 3)(H,37,44)(H,38,39); RKPYSYRMIXRZJT-UHFFFAOYSA-N |
O=C(Nc5cc4nc2cc(NC(=O)CCN1CCCC1)ccc2c(Nc 3ccc(N(C)C)cc3)c4cc5)CCN6CCCC6; CN(C)c1c cc(cc1)Nc2c3ccc(cc3nc4c2ccc(c4)NC(=O)CCN 5CCCC5)NC(=O)CCN6CCCC6; CN(C)c1ccc(Nc2c3 ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6C CCC6)ccc25)cc1 |
9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine; N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) |
| 20086 |  BRB CHEMBL184410 DB02822 ZINC000000404753 |
6 | C7 H7 Br O | InChI=1S/C7H7BrO/c8-7-3-1 -6(5-9)2-4-7/h1-4,9H,5H2; VEDDBHYQWFOITD-UHFFFAOYSA-N |
Brc1ccc(cc1)CO; c1cc(ccc1CO)Br; OCc1ccc( Br)cc1 |
PARA-BROMOBENZYL ALCOHOL |
| 20087 |  BRC CHEMBL1231458 DB02405 ZINC000001637721 |
1 | C12 H23 Br O2 | InChI=1S/C12H23BrO2/c13-1 1-9-7-5-3-1-2-4-6-8-10-12 (14)15/h1-11H2,(H,14,15); YYKBWYBUCFHYPR-UHFFFAOYSA-N |
BrCCCCCCCCCCCC(=O)O; C(CCCCCC(=O)O)CCCCC Br; OC(=O)CCCCCCCCCCCBr |
12-BROMODODECANOIC ACID |
| 20088 |  BRD CHEMBL3658871 |
4 | C10 H16 N2 O5 | InChI=1S/C10H16N2O5/c13-5 -6-7(14)8(15)9(17-6)12-4- 2-1-3-11-10(12)16/h1-2,6- 9,13-15H,3-5H2,(H,11,16)/ t6-,7-,8-,9-/m1/s1; HBBIVXDEBCKFIZ-FNCVBFRFSA-N |
O=C1NCC=CCN1C1OC(CO)C(O)C1O; C1C=CCN(C(= O)N1)C2C(C(C(O2)CO)O)O; C1C=CCN(C(=O)N1) [C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O; OC[ CH]1O[CH]([CH](O)[CH]1O)N2CC=CCNC2=O; OC [C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=CCNC2 =O |
1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE |
| 20089 |  BRE CHEMBL220467 DB03480 |
1 | C23 H16 F N O2 | InChI=1S/C23H16FNO2/c1-14 -21(23(26)27)19-13-18(24) 11-12-20(19)25-22(14)17-9 -7-16(8-10-17)15-5-3-2-4- 6-15/h2-13H,1H3,(H,26,27); WYKKHJQZENLZID-UHFFFAOYSA-N |
Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C( =O)O; Fc1ccc2nc(c(c(c2c1)C(=O)O)C)c4ccc( c3ccccc3)cc4; Cc1c(nc2ccc(F)cc2c1C(O)=O) c3ccc(cc3)c4ccccc4 |
2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLIC ACID; BREQUINAR ANALOG |
| 20090 |  BRF CHEMBL38434 DB03523 ZINC000001587011 |
1 | C23 H15 F2 N O2 | InChI=1S/C23H15F2NO2/c1-1 3-21(23(27)28)18-12-16(24 )10-11-20(18)26-22(13)15- 8-6-14(7-9-15)17-4-2-3-5- 19(17)25/h2-12H,1H3,(H,27 ,28); PHEZJEYUWHETKO-UHFFFAOYSA-N |
Fc1ccccc1c4ccc(c2nc3ccc(F)cc3c(c2C)C(=O) O)cc4; Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4cccc c4F)F)C(=O)O; Cc1c(nc2ccc(F)cc2c1C(O)=O) c3ccc(cc3)c4ccccc4F |
6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID |
| 20091 |  BRG ZINC000001511379 |
1 | C5 H4 Br N5 O | InChI=1S/C5H4BrN5O/c6-4-8 -1-2(9-4)10-5(7)11-3(1)12 /h(H4,7,8,9,10,11,12); CRYCZDRIXVHNQB-UHFFFAOYSA-N |
NC1=Nc2nc(Br)[nH]c2C(=O)N1; O=C2NC(=Nc1n c(Br)nc12)N; c12c(nc([nH]1)Br)N=C(NC2=O) N |
8-BROMOGUANINE |
| 20092 |  BRH CHEMBL71073 |
2 | C6 H7 Br N2 O4 | InChI=1S/C6H7BrN2O4/c7-4- 3(13-9-5(4)10)1-2(8)6(11) 12/h2H,1,8H2,(H,9,10)(H,1 1,12); JRTOQOAGTSUNHA-UHFFFAOYSA-N |
C(c1c(c(no1)O)Br)C(C(=O)O)N; Brc1c(onc1O )CC(C(=O)O)N; NC(Cc1onc(O)c1Br)C(O)=O |
(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID; BR-HIBO |
| 20093 |  BRI |
0 | C7 H14 O4 | InChI=1/C7H14O4/c1-4-7(10 -2)5(8)3-6(9)11-4/h4-9H,3 H2,1-2H3/t4-,5-,6+,7+/m1/ s1; CDRBUGSWTNDUSM-JWXFUTCRBV |
CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC (O1)O)O)OC; C[C@@H]1[C@@H]([C@@H](C[C@H] (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@H] 1[C@@H](C)O[C@H](O)C[C@H]1O |
(O4)-METHYL-2-DEOXYFUCOSE |
| 20094 |  BRJ CHEMBL468583 ZINC000004978447 |
62 | C2 H5 Br O | InChI=1S/C2H5BrO/c3-1-2-4 /h4H,1-2H2; LDLCZOVUSADOIV-UHFFFAOYSA-N |
BrCCO; OCCBr; C(CBr)O | 2-BROMOETHANOL |
| 20095 |  BRK CHEMBL563377 DB07488 ZINC000001432663 |
1 | C18 H17 N3 O3 S | InChI=1S/C18H17N3O3S/c1-2 3-13-7-3-11(4-8-13)15(22) 16-17(19)21-18(25-16)20-1 2-5-9-14(24-2)10-6-12/h3- 10H,19H2,1-2H3,(H,20,21); XQKUGFIWKSKCDL-UHFFFAOYSA-N |
O=C(C=2S/C(=N\c1ccc(OC)cc1)NC=2N)c3ccc(O C)cc3; COc1ccc(cc1)C(=O)C2=C(N/C(=N/c3cc c(cc3)OC)/S2)N; COc1ccc(cc1)C(=O)C2=C(NC (=Nc3ccc(cc3)OC)S2)N; COc1ccc(cc1)N=C2NC (=C(S2)C(=O)c3ccc(OC)cc3)N |
{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE |
| 20096 |  BRL CHEMBL121106 ZINC000000968328 |
17 | C18 H19 N3 O3 S | InChI=1S/C18H19N3O3S/c1-2 1(16-4-2-3-9-19-16)10-11- 24-14-7-5-13(6-8-14)12-15 -17(22)20-18(23)25-15/h2- 9,15H,10-12H2,1H3,(H,20,2 2,23)/t15-/m0/s1; YASAKCUCGLMORW-HNNXBMFYSA-N |
CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3cccc n3; O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C) cc3; CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S 2)c3ccccn3; CN(CCOc1ccc(C[C@@H]2SC(=O)NC 2=O)cc1)c3ccccn3; CN(CCOc1ccc(cc1)CC2C(= O)NC(=O)S2)c3ccccn3 |
2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL); BRL49653; ROSIGLITAZONE |
| 20097 |  BRM CHEMBL60851 DB02198 |
0 | C2 H3 Br O2 | InChI=1/C2H3BrO2/c3-1-2(4 )5/h1H2,(H,4,5)/f/h4H; KDPAWGWELVVRCH-JLSKMEETCD |
OC(=O)CBr; C(C(=O)O)Br; BrCC(=O)O | 2-BROMOACETYL GROUP |
| 20098 |  BRN CHEMBL35241 DB03608 ZINC000003830706 |
8 | C14 H15 N7 | InChI=1S/C14H15N7/c15-13( 16)9-1-5-11(6-2-9)19-21-2 0-12-7-3-10(4-8-12)14(17) 18/h1-8H,(H3,15,16)(H3,17 ,18)(H,19,20); XNYZHCFCZNMTFY-UHFFFAOYSA-N |
c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N; NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1; N( =N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H] )N)cc2; c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C( =N)N |
BERENIL; DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE |
| 20099 |  BRO CHEMBL1231461 |
0 | Br | InChI=1/BrH/h1H; CPELXLSAUQHCOX-UHFFFAOYAZ |
Br; [Br]; [Br-] | BROMO GROUP |
| 20100 |  BRP DB04320 ZINC000002043455 |
1 | C3 H5 Br O | InChI=1S/C3H5BrO/c1-3(4)2 -5/h5H,1-2H2; MDFFZNIQPLKQSG-UHFFFAOYSA-N |
Br/C(=C)CO; C=C(CO)Br; OCC(Br)=C | 2-BROMO-2-PROPENE-1-OL |
| 20101 |  BRQ DB07489 |
1 | C16 H12 Cl F N3 O S | InChI=1S/C16H11ClFN3OS/c1 7-10-2-1-3-12(8-10)20-16- 21-15(19)14(23-16)13(22)9 -4-6-11(18)7-5-9/h1-8H,19 H2,(H,20,21)/p+1; WWGPTHOMFHDEEC-UHFFFAOYSA-O |
c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc( cc3)F)N; Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O )c3ccc(F)cc3; Fc1ccc(cc1)C(=O)c3sc(Nc2cc (Cl)ccc2)[nH+]c3N |
{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE |
| 20102 |  BRR DB02625 ZINC000012502376 |
2 | C8 H15 N O4 | InChI=1S/C8H15NO4/c1-2-3- 4-7(8(11)12)5-9(13)6-10/h 6-7,13H,2-5H2,1H3,(H,11,1 2)/t7-/m1/s1; NOSUUIPGNMAALM-SSDOTTSWSA-N |
CCCCC(CN(C=O)O)C(=O)O; CCCC[CH](CN(O)C=O )C(O)=O; CCCC[C@H](CN(C=O)O)C(=O)O; O=C( O)C(CCCC)CN(O)C=O; CCCC[C@H](CN(O)C=O)C( O)=O |
(2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID |
| 20103 |  BRS DB07490 ZINC000002043435 |
6 | C14 H11 Cl N2 O5 | InChI=1S/C14H11ClN2O5/c1- 8(9-2-4-10(15)5-3-9)12-6- 11(16(19)20)7-13(14(12)18 )17(21)22/h2-8,18H,1H3/t8 -/m1/s1; MOZUMFSUQQHSCO-MRVPVSSYSA-N |
C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-] )=O)[N+]([O-])=O; C[C@H](c1ccc(cc1)Cl)c2 cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]; Clc 1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O- ])=O)c2O)C; CC(c1ccc(cc1)Cl)c2cc(cc(c2O) [N+](=O)[O-])[N+](=O)[O-]; C[C@H](c1ccc( Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O- ])=O |
2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL; DNP-19 |
| 20104 |  BRT DB01854 ZINC000000071433 |
2 | C6 H5 Br N2 O | InChI=1S/C6H5BrN2O/c7-5-1 -4(6(8)10)2-9-3-5/h1-3H,( H2,8,10); YOQRXZIMSKLRCY-UHFFFAOYSA-N |
c1c(cncc1Br)C(=O)N; NC(=O)c1cncc(Br)c1; O=C(c1cncc(Br)c1)N |
5-BROMONICOTINAMIDE |
| 20105 |  BRU CHEMBL1160593 DB01903 ZINC000006090961 |
32 | C9 H12 Br N2 O8 P | InChI=1S/C9H12BrN2O8P/c10 -4-2-12(9(15)11-8(4)14)7- 1-5(13)6(20-7)3-19-21(16, 17)18/h2,5-7,13H,1,3H2,(H ,11,14,15)(H2,16,17,18)/t 5-,6+,7+/m0/s1; LHLHVDBXXZVYJT-RRKCRQDMSA-N |
BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O )(O)O; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP( =O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P]( O)(O)=O)N2C=C(Br)C(=O)NC2=O; C1[C@@H]([C @H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O )O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2 C=C(Br)C(=O)NC2=O |
5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE |
| 20106 |  BRV DB07491 ZINC000044678079 |
4 | C8 H4 Br3 N O4 | InChI=1S/C8H4Br3NO4/c9-3- 1(7(13)14)4(10)6(12)5(11) 2(3)8(15)16/h12H2,(H,13,1 4)(H,15,16); KGKQFJKPOZCZLD-UHFFFAOYSA-N |
Brc1c(c(Br)c(C(=O)O)c(Br)c1N)C(=O)O; Nc1 c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br; c1(c(c (c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O |
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid; 5-Amino-2,4,6-tribromoisophthalic acid |
| 20107 |  BRW CHEMBL409450 DB03444 ZINC000018128386 |
1 | C16 H10 Br N3 O2 | InChI=1S/C16H10BrN3O2/c17 -8-5-6-9-12(7-8)19-16(21) 13(9)15-14(20-22)10-3-1-2 -4-11(10)18-15/h1-7,18,22 H,(H,19,21)/b15-13-,20-14 +; DDLZLOKCJHBUHD-WAVHTBQISA-N |
c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3= O)Br)/N2; ON=C1C(Nc2ccccc12)=C3C(=O)Nc4c c(Br)ccc34; c1ccc2c(c1)C(=NO)C(=C3c4ccc( cc4NC3=O)Br)N2; O/N=C1/C(Nc2ccccc12)=C3/ C(=O)Nc4cc(Br)ccc34; Brc1ccc\2c(c1)NC(=O )C/2=C4\C(=N\O)\c3ccccc3N4 |
6-BROMOINDIRUBIN-3'-OXIME; (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME |
| 20108 |  BRX DB07492 |
10 | C11 H12 Br2 N2 O5 | InChI=1S/C11H12Br2N2O5/c1 2-10(13)11(18)14-8(5-16)9 (17)6-1-3-7(4-2-6)15(19)2 0/h1-4,8-10,16-17H,5H2,(H ,14,18)/t8-,9-/m1/s1; UWOHGNMWBGIRAQ-RKDXNWHRSA-N |
c1cc(ccc1C(C(CO)NC(=O)C(Br)Br)O)[N+](=O) [O-]; OC[C@@H](NC(=O)C(Br)Br)[C@H](O)c1c cc(cc1)[N+]([O-])=O; c1cc(ccc1[C@H]([C@@ H](CO)NC(=O)C(Br)Br)O)[N+](=O)[O-]; OC[C H](NC(=O)C(Br)Br)[CH](O)c1ccc(cc1)[N+]([ O-])=O; BrC(Br)C(=O)NC(C(O)c1ccc([N+]([O -])=O)cc1)CO |
BROMAMPHENICOL |
| 20109 |  BRY CHEMBL1231469 DB07493 ZINC000100035566 |
1 | C16 H9 Br N2 O2 | InChI=1S/C16H9BrN2O2/c17- 8-5-6-12-10(7-8)13(16(21) 19-12)14-15(20)9-3-1-2-4- 11(9)18-14/h1-7,18H,(H,19 ,21)/b14-13-; IEQQJQHHJMQETK-YPKPFQOOSA-N |
O=C/4c1ccccc1NC\4=C3/c2cc(Br)ccc2NC3=O; c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N 2; c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3= O)Br)/N2; Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3 =O)c2c1; Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C /3=O)c2c1 |
(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE |
| 20110 |  BRZ CHEMBL1231470 DB02205 ZINC000000898293 |
1 | C19 H22 O4 | InChI=1S/C19H22O4/c1-6-18 (2,3)13-8-11-7-12-9-16(19 (4,5)21)22-14(12)10-15(11 )23-17(13)20/h6-8,10,16,2 1H,1,9H2,2-5H3/t16-/m0/s1; JCDLLLXYAICSQV-INIZCTEOSA-N |
CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)OC(C3)C(C) (C)O; O=C3Oc2cc1OC(Cc1cc2C=C3C(\C=C)(C)C )C(O)(C)C; CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O )O[C@@H](C3)C(C)(C)O; CC(C)(O)[CH]1Cc2cc 3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C; CC(C)(O)[ C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C |
6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE |
| 20111 |  BS0 ZINC000008042381 |
3 | C19 H16 N2 O2 S | InChI=1S/C19H16N2O2S/c22- 18-9-7-13-10-14(6-8-16(13 )20-18)17-12-24-19(21-17) 11-23-15-4-2-1-3-5-15/h1- 6,8,10,12H,7,9,11H2,(H,20 ,22); QXHYTMRDSBLWLI-UHFFFAOYSA-N |
O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3; c 1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4 |
6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one |
| 20112 |  BS1 DB07494 ZINC000100035570 |
3 | C24 H30 N O | InChI=1S/C24H30NO/c1-25(2 )19-13-14-20(25)16-21(15- 19)26-24-22-9-5-3-7-17(22 )11-12-18-8-4-6-10-23(18) 24/h3-10,19-21,24H,11-16H 2,1-2H3/q+1/t19-,20+,21-; BADPXOSJBUEVTR-WKCHPHFGSA-N |
C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc 5)C; C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4 ccccc4CCc5ccccc35; C[N+]1(C)[C@H]2CC[C@@ H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35; C[ N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc 5c3cccc5)C; O(C3c1ccccc1CCc2ccccc23)C5CC 4[N+](C)(C(CC4)C5)C |
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE |
| 20113 |  BS2 |
6 | C29 H32 N O | InChI=1S/C29H31NO/c1-2-8- 21(9-3-1)20-30-24-16-17-2 5(30)19-26(18-24)31-29-27 -12-6-4-10-22(27)14-15-23 -11-5-7-13-28(23)29/h1-13 ,24-26,29H,14-20H2/p+1/t2 4-,25+,26+; DZOFIEFQFCWGIY-GPOLMCQNSA-O |
C1C[CH]2CC(C[CH]1[NH+]2Cc3ccccc3)OC4c5cc ccc5CCc6ccccc46; c1ccc(cc1)C[NH+]2C3CCC2 CC(C3)OC4c5ccccc5CCc6c4cccc6; C1C[C@H]2C C(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc 6ccccc46; c1ccc(cc1)C[NH+]2[C@@H]3CC[C@H ]2CC(C3)OC4c5ccccc5CCc6c4cccc6; O(C3c1cc ccc1CCc2ccccc23)C6CC5[NH+](Cc4ccccc4)C(C C5)C6 |
(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE |
| 20114 |  BS3 DB14572 |
1 | Bi | InChI=1S/Bi/q+3; JCXGWMGPZLAOME-UHFFFAOYSA-N |
[Bi+3] | Bismuth(III) ION |
| 20115 |  BS4 CHEMBL1243 DB09355 ZINC000005421253 |
2 | C13 H12 N2 O3 S | InChI=1S/C13H12N2O3S/c14- 11-6-8-12(9-7-11)19(17,18 )15-13(16)10-4-2-1-3-5-10 /h1-9H,14H2,(H,15,16); PBCZLFBEBARBBI-UHFFFAOYSA-N |
Nc1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccc2; c1 ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N; O=S( =O)(NC(=O)c1ccccc1)c2ccc(N)cc2 |
N-[(4-aminophenyl)sulfonyl]benzamide |
| 20116 |  BS5 CHEMBL3140272 ZINC000098208707 |
3 | C20 H29 N9 O7 S2 | InChI=1S/C20H29N9O7S2/c21 -17-14-18(23-7-22-17)29(8 -24-14)19-16(32)15(31)10( 36-19)5-25-38(34,35)28-12 (30)4-2-1-3-11-13-9(6-37- 11)26-20(33)27-13/h7-11,1 3,15-16,19,25,31-32H,1-6H 2,(H,28,30)(H2,21,22,23)( H2,26,27,33)/t9-,10+,11-, 13-,15+,16+,19+/m0/s1; RSZBCKJLQVSFKT-RHCAYAJFSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H] 5[C@H](CS4)NC(=O)N5)O)O)N; Nc1ncnc2n(cnc 12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH ]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O )NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]4 5)[C@@H](O)[C@H]3O; O=C1NC2C(SCC2N1)CCCC C(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C (O)C5O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS (=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O )N |
5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine |
| 20117 |  BS6 CHEMBL4472607 |
1 | C23 H25 N5 O4 S | InChI=1S/C23H25N5O4S/c1-2 6-10-12-28(13-11-26)20-14 -15-21-17(27(2)23(15)29)9 -8-16(22(21)24-20)25-33(3 0,31)19-7-5-4-6-18(19)32- 3/h4-9,14,25H,10-13H2,1-3 H3; OCFSAAGNZRGIDJ-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c 5ccccc5OC)N(C3=O)C; COc1ccccc1[S](=O)(=O )Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5 |
2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide |
| 20118 |  BS7 ZINC000034004478 |
2 | C15 H17 N O6 | InChI=1S/C15H17NO6/c17-7- 10-12(18)13(19)14(20)15(2 2-10)21-9-5-1-3-8-4-2-6-1 6-11(8)9/h1-6,10,12-15,17 -20H,7H2/t10-,12+,13+,14- ,15-/m1/s1; BWMXDESAZVPVGR-BGNCJLHMSA-N |
c1cc2cccnc2c(c1)OC3C(C(C(C(O3)CO)O)O)O; OC[CH]1O[CH](Oc2cccc3cccnc23)[CH](O)[CH] (O)[CH]1O; C3(C(C(Oc2c1c(cccn1)ccc2)OC(C 3O)CO)O)O; c1cc2cccnc2c(c1)O[C@H]3[C@@H] ([C@H]([C@H]([C@H](O3)CO)O)O)O; OC[C@H]1 O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O )[C@H]1O |
8-hydroxyquinoline beta-galactopyranoside; quinolin-8-yl beta-D-galactopyranoside; 8-hydroxyquinoline beta-galactoside |
| 20119 |  BS8 CHEMBL4561244 |
1 | C11 H8 F N5 | InChI=1S/C11H8FN5/c12-8-5 -14-3-1-6(8)7-2-4-15-10-9 (7)16-11(13)17-10/h1-5H,( H3,13,15,16,17); AYORLAGKWMLGEX-UHFFFAOYSA-N |
c1cncc(c1c2ccnc3c2[nH]c(n3)N)F; Nc1[nH]c 2c(ccnc2n1)c3ccncc3F |
7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine |
| 20120 |  BSA ZINC000006474629 |
2 | C9 H11 N O4 S | InChI=1S/C9H11NO4S/c11-9( 8-4-2-1-3-5-8)10-6-7-15(1 2,13)14/h1-5H,6-7H2,(H,10 ,11)(H,12,13,14); ABUKAMCDAHVPSR-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)NCCS(=O)(=O)O; O[S](=O)(= O)CCNC(=O)c1ccccc1; O=C(NCCS(=O)(=O)O)c1 ccccc1 |
2-(BENZOYLAMINO)ETHANESULFONIC ACID |
| 20121 |  BSB CHEMBL302715 DB01748 ZINC000000403946 |
1 | C14 H14 N2 O3 S | InChI=1S/C14H14N2O3S/c15- 20(18,19)13-8-6-12(7-9-13 )14(17)16-10-11-4-2-1-3-5 -11/h1-9H,10H2,(H,16,17)( H2,15,18,19); CZKNSZUJCJHTTM-UHFFFAOYSA-N |
O=S(=O)(N)c2ccc(C(=O)NCc1ccccc1)cc2; c1c cc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N; N[S] (=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2 |
N-BENZYL-4-SULFAMOYL-BENZAMIDE |
| 20122 |  BSC ZINC000012405097 |
8 | C8 H18 N2 O3 S | InChI=1S/C8H18N2O3S/c1-2- 3-5-14(10,13)6-4-7(9)8(11 )12/h7,10H,2-6,9H2,1H3,(H ,11,12)/t7-,14+/m0/s1; KJQFBVYMGADDTQ-JKYUHCHBSA-N |
CCCCS(=N)(=O)CCC(C(=O)O)N; CCCCS(=N)(=O) CC[C@@H](C(=O)O)N; CCCC[S](=N)(=O)CC[CH] (N)C(O)=O; CCCC[S@@](=N)(=O)CC[C@H](N)C( O)=O |
(2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid; L-BUTHIONINE-[S,R]-SULFOXIMINE |
| 20123 |  BSD CHEMBL403268 ZINC000029037415 |
5 | C36 H42 N4 O6 S | InChI=1S/C36H42N4O6S/c1-2 5(28-15-9-6-10-16-28)38-3 5(42)29-20-30(22-31(21-29 )40(2)47(4,44)45)36(43)39 -33(19-26-12-7-5-8-13-26) 34(41)24-37-23-27-14-11-1 7-32(18-27)46-3/h5-18,20- 22,25,33-34,37,41H,19,23- 24H2,1-4H3,(H,38,42)(H,39 ,43)/t25-,33+,34-/m1/s1; HIQWWDCRULXYDF-SWROZOJRSA-N |
C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)[N@@](C )S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H ](CNCc4cccc(c4)OC)O; COc1cccc(CNC[CH](O) [CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C H](C)c4ccccc4)N(C)[S](C)(=O)=O)c1; COc1c ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3 cc(cc(c3)C(=O)N[C@H](C)c4ccccc4)N(C)[S]( C)(=O)=O)c1; CC(c1ccccc1)NC(=O)c2cc(cc(c 2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC c4cccc(c4)OC)O; O=S(=O)(N(c2cc(cc(C(=O)N C(c1ccccc1)C)c2)C(=O)NC(Cc3ccccc3)C(O)CN Cc4cc(OC)ccc4)C)C |
N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| 20124 |  BSE DB02904 ZINC000012502811 |
0 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-1-3(2 -6)4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m0/s1; UHLNJPIGFDWGTP-VKHMYHEASA-N |
NC[C@@H](CO)C(O)=O; NC[CH](CO)C(O)=O; O= C(O)C(CN)CO; C([C@@H](CO)C(=O)O)N; C(C(C O)C(=O)O)N |
BETA-3-SERINE |
| 20125 |  BSF CHEMBL1231476 |
6 | C8 H12 B N O4 S | InChI=1S/C8H12BNO4S/c11-9 (12)7-10-15(13,14)6-8-4-2 -1-3-5-8/h1-5,10-12H,6-7H 2; TTWWUAQISBIHPB-UHFFFAOYSA-N |
O=S(=O)(NCB(O)O)Cc1ccccc1; OB(O)CN[S](=O )(=O)Cc1ccccc1; B(CNS(=O)(=O)Cc1ccccc1)( O)O |
{[(benzylsulfonyl)amino]methyl}boronic acid |
| 20126 |  BSG CHEMBL1231477 ZINC000170136315 |
2 | C9 H12 B N O6 S | InChI=1S/C9H12BNO6S/c12-9 (13)8-3-1-7(2-4-8)5-18(16 ,17)11-6-10(14)15/h1-4,11 ,14-15H,5-6H2,(H,12,13); XFGLPAZMEWKDFW-UHFFFAOYSA-N |
B(CNS(=O)(=O)Cc1ccc(cc1)C(=O)O)(O)O; OB( O)CN[S](=O)(=O)Cc1ccc(cc1)C(O)=O; O=S(=O )(NCB(O)O)Cc1ccc(cc1)C(=O)O |
4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid |
| 20127 |  BSH CHEMBL1231478 ZINC000195357898 |
2 | C16 H18 B N O6 S | InChI=1S/C16H18BNO6S/c19- 16(20)14-8-4-7-13(9-14)10 -15(17(21)22)18-25(23,24) 11-12-5-2-1-3-6-12/h1-9,1 5,18,21-22H,10-11H2,(H,19 ,20)/t15-/m0/s1; LCKOZWBVAVBOPR-HNNXBMFYSA-N |
B([C@H](Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2c cccc2)(O)O; O=S(=O)(NC(B(O)O)Cc1cccc(C(= O)O)c1)Cc2ccccc2; B(C(Cc1cccc(c1)C(=O)O) NS(=O)(=O)Cc2ccccc2)(O)O; OB(O)[CH](Cc1c ccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2; OB( O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc 2ccccc2 |
3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid |
| 20128 |  BSI DB03207 ZINC000003872815 |
2 | C22 H19 N O4 S | InChI=1S/C22H19NO4S/c24-2 2(25)21-14-18-8-4-5-9-19( 18)15-23(21)28(26,27)20-1 2-10-17(11-13-20)16-6-2-1 -3-7-16/h1-13,21H,14-15H2 ,(H,24,25)/t21-/m1/s1; BNVMUDXGABBWGP-OAQYLSRUSA-N |
c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4 CC3C(=O)O; OC(=O)[CH]1Cc2ccccc2CN1[S](=O )(=O)c3ccc(cc3)c4ccccc4; c1ccc(cc1)c2ccc (cc2)S(=O)(=O)[N@@]3Cc4ccccc4C[C@@H]3C(= O)O; OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O) c3ccc(cc3)c4ccccc4; O=S(=O)(c2ccc(c1cccc c1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4 |
2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID |
| 20129 |  BSJ |
4 | C36 H62 N11 O23 P3 S | InChI=1S/C36H62N11O23P3S/ c1-36(2,12-65-73(62,63)70 -72(60,61)64-11-18-29(69- 71(57,58)59)27(54)34(66-1 8)47-14-46-22-31(40)44-13 -45-32(22)47)30(55)33(56) 42-5-3-19(48)41-6-8-74-7- 4-20(49)43-10-17-24(51)25 (52)21(39)35(67-17)68-28- 16(38)9-15(37)23(50)26(28 )53/h6,13-18,21,23-30,34- 35,50-55H,3-5,7-12,37-39H 2,1-2H3,(H,42,56)(H,43,49 )(H,60,61)(H,62,63)(H2,40 ,44,45)(H2,57,58,59)/b41- 6-/t15-,16+,17-,18-,21-,2 3+,24-,25-,26-,27-,28-,29 -,30+,34-,35-/m1/s1; HXXBCMJRHXNFMC-BOUWNZBBSA-N |
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)[C@H](C(=O)NCCC(=O)/N=C\CSCCC( =O)NC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4) O[C@@H]5[C@H](C[C@H]([C@@H]([C@H]5O)O)N) N)N)O)O)O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1 C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C (=O)NCCC(=O)N=CCSCCC(=O)NCC4C(C(C(C(O4)O C5C(CC(C(C5O)O)N)N)N)O)O)O; CC(C)(CO[P]( O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C (=O)NCCC(=O)N=CCSCCC(=O)NC[CH]4O[CH](O[C H]5[CH](N)C[CH](N)[CH](O)[CH]5O)[CH](N)[ CH](O)[CH]4O; CC(C)(CO[P@@](O)(=O)O[P@@] (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P ](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O )NCCC(=O)N=CCSCCC(=O)NC[C@H]4O[C@H](O[C@ @H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O)[ C@H](N)[C@@H](O)[C@@H]4O; O=P(O)(O)OC1C( O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C (=O)NCCC(=O)\N=C/CSCCC(=O)NCC3OC(OC2C(O) C(O)C(N)CC2N)C(N)C(O)C3O)n4c5ncnc(N)c5nc 4 |
(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| 20130 |  BSM CHEMBL365617 DB07495 ZINC000004617893 |
2 | C19 H18 Cl N3 O4 | InChI=1S/C19H18ClN3O4/c1- 3-21-19(26)18-16(10-4-6-1 1(27-2)7-5-10)17(22-23-18 )12-8-13(20)15(25)9-14(12 )24/h4-9,24-25H,3H2,1-2H3 ,(H,21,26)(H,22,23); HUNAOTXNHVALTN-UHFFFAOYSA-N |
Clc3c(O)cc(O)c(c1c(c(nn1)C(=O)NCC)c2ccc( OC)cc2)c3; CCNC(=O)c1c(c([nH]n1)c2cc(c(c c2O)O)Cl)c3ccc(cc3)OC; CCNC(=O)c1n[nH]c( c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3 |
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE |
| 20131 |  BSO ZINC000005192442 |
7 | C10 H16 N2 O4 S | InChI=1S/C10H16N2O4S/c13- 8(14)4-2-1-3-7-9-6(5-17(7 )16)11-10(15)12-9/h6-7,9H ,1-5H2,(H,13,14)(H2,11,12 ,15)/t6-,7-,9-,17-/m0/s1; KCSKCIQYNAOBNQ-OKPRWBIXSA-N |
C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2; OC(=O) CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O; O=S2C C1NC(=O)NC1C2CCCCC(=O)O; C1[C@H]2[C@@H]( [C@@H]([S@]1=O)CCCCC(=O)O)NC(=O)N2; OC(= O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O |
BIOTIN-D-SULFOXIDE; 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID |
| 20132 |  BSP |
2 | C20 H8 Br4 O10 S2 | InChI=1S/C20H10Br4O10S2/c 21-15-13-14(16(22)18(24)1 7(15)23)20(34-19(13)27,7- 1-3-9(25)11(5-7)35(28,29) 30)8-2-4-10(26)12(6-8)36( 31,32)33/h1-6,25-26H,(H,2 8,29,30)(H,31,32,33)/p-2; OHTXTCNTQJFRIG-UHFFFAOYSA-L |
c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(= O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O )[O-])O; Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC (=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c( c4)[S]([O-])(=O)=O; [O-]S(=O)(=O)c1c(O)c cc(c1)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23 )c4ccc(O)c(c4)S([O-])(=O)=O |
3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION; BROMOSULFALEIN |
| 20133 |  BST DB04649 ZINC000012504450 |
2 | C17 H28 N8 O6 | InChI=1S/C17H28N8O6/c1-24 (15(19)20)6-4-9(18)8-11(2 6)22-10-2-3-12(31-13(10)1 4(27)28)25-7-5-17(21,30)2 3-16(25)29/h2-3,5,7,9-10, 12-13,30H,4,6,8,18,21H2,1 H3,(H3,19,20)(H,22,26)(H, 23,29)(H,27,28)/t9-,10-,1 2+,13-,17-/m0/s1; MVFPGTZTOAHVBP-HXYLPHSESA-N |
O=C1NC(O)(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(= O)CC(N)CCN(C(=[N@H])N)C; CN(CC[C@H](N)CC (=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C= C[C@@](N)(O)NC2=O)C(N)=N; CN(CCC(CC(=O)N C1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(= N)N; CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H]( O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C (=N)N; CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O [CH]1C(O)=O)N2C=C[C](N)(O)NC2=O)C(N)=N |
6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID; TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S |
| 20134 |  BSU CHEMBL354676 DB07496 ZINC000012416741 |
10 | C13 H12 N2 O | InChI=1S/C13H12N2O/c16-13 (14-11-7-3-1-4-8-11)15-12 -9-5-2-6-10-12/h1-10H,(H2 ,14,15,16); GWEHVDNNLFDJLR-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)Nc2ccccc2; O=C(Nc1ccccc1 )Nc2ccccc2 |
1,3-DIPHENYLUREA; DIPHENYLCARBAMIDE |
| 20135 |  BSV |
1 | C14 H14 O4 | InChI=1S/C14H14O4/c1-8-2- 3-10(9-4-5-9)6-11(8)12(15 )7-13(16)14(17)18/h2-3,6- 7,9,16H,4-5H2,1H3,(H,17,1 8)/b13-7-; ATXCBLFFUXEDGX-QPEQYQDCSA-N |
Cc1ccc(cc1C(=O)/C=C(O)/C(O)=O)C2CC2; Cc1 ccc(cc1C(=O)C=C(O)C(O)=O)C2CC2; C(/C(c1c (C)ccc(c1)C2CC2)=O)=C(\C(O)=O)O; Cc1ccc( cc1C(=O)C=C(C(=O)O)O)C2CC2; Cc1ccc(cc1C( =O)/C=C(/C(=O)O)\O)C2CC2 |
(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| 20136 |  BSW CHEMBL4541864 |
1 | C12 H8 F N3 | InChI=1S/C12H8FN3/c13-11- 7-14-4-1-9(11)8-2-5-15-12 -10(8)3-6-16-12/h1-7H,(H, 15,16); IKSVOVRMDGWNBK-UHFFFAOYSA-N |
c1c[nH]c2c1c(ccn2)c3ccncc3F; Fc1cnccc1c2 ccnc3[nH]ccc23 |
4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
| 20137 |  BSX CHEMBL379916 ZINC000000389782 |
4 | C8 H10 F N | InChI=1S/C8H10FN/c9-8-4-2 -1-3-7(8)5-6-10/h1-4H,5-6 ,10H2; RIKUOLJPJNVTEP-UHFFFAOYSA-N |
NCCc1ccccc1F; c1ccc(c(c1)CCN)F | 2-(2-fluorophenyl)ethanamine |
| 20138 |  BSY |
4 | H O3 Se | InChI=1S/H2O3Se/c1-4(2)3/ h(H2,1,2,3)/p-1; MCAHWIHFGHIESP-UHFFFAOYSA-M |
O[Se]([O-])=O; O[Se](=O)[O-]; [O-][Se](= O)O |
BISELENITE ION |
| 20139 |  BSZ ZINC000033748314 |
0 | C7 H7 Cl O4 S | InChI=1S/C7H7ClO4S/c1-12- 7-3-2-5(4-6(7)8)13(9,10)1 1/h2-4H,1H3,(H,9,10,11); ZHGMKNONEQMBRL-UHFFFAOYSA-N |
Clc1cc(ccc1OC)S(=O)(=O)O; COc1ccc(cc1Cl) [S](O)(=O)=O; COc1ccc(cc1Cl)S(=O)(=O)O |
3-chloro-4-methoxybenzenesulfonic acid |
| 20140 |  BT0 CHEMBL4579153 |
1 | C19 H16 N2 O4 S | InChI=1S/C19H16N2O4S/c1-2 1-15-11-10-14(12-6-5-7-13 (18(12)15)19(21)22)20-26( 23,24)17-9-4-3-8-16(17)25 -2/h3-11,20H,1-2H3; QETWZQZUXAGMTQ-UHFFFAOYSA-N |
COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4c ccc2c34; CN1c2ccc(c3c2c(ccc3)C1=O)NS(=O) (=O)c4ccccc4OC |
2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide |
| 20141 |  BT1 CHEMBL82285 ZINC000003875331 |
1 | C32 H35 N3 O3 S | InChI=1S/C32H35N3O3S/c36- 31(25-11-14-29(33-23-25)3 8-22-20-35-17-5-6-18-35)3 0-27-7-1-2-8-28(27)39-32( 30)24-9-12-26(13-10-24)37 -21-19-34-15-3-4-16-34/h1 -2,7-14,23H,3-6,15-22H2; ZWXFJUPNUWRODU-UHFFFAOYSA-N |
O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6 ccc(OCCN5CCCC5)nc6; O=C(c1ccc(OCCN2CCCC2 )nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5 ; c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4 )C(=O)c5ccc(nc5)OCCN6CCCC6 |
{2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE |
| 20142 |  BT2 CHEMBL77366 ZINC000003870909 |
1 | C33 H38 N2 O2 S | InChI=1S/C33H38N2O2S/c1-2 -8-32-30(7-1)31(25-26-9-1 3-28(14-10-26)36-23-21-34 -17-3-4-18-34)33(38-32)27 -11-15-29(16-12-27)37-24- 22-35-19-5-6-20-35/h1-2,7 -16H,3-6,17-25H2; MBVYSLWWSSHIRS-UHFFFAOYSA-N |
C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc( OCCN6CCCC6)cc5)cc2; O(c1ccc(cc1)Cc2c5ccc cc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6; c1 ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5 ccc(cc5)OCCN6CCCC6 |
3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE |
| 20143 |  BT3 ZINC000003832367 |
1 | C32 H37 N3 O3 S | InChI=1S/C32H37N3O3S/c36- 26-8-11-28-29(21-24-5-9-2 7(10-6-24)37-19-17-34-13- 1-2-14-34)32(39-30(28)22- 26)25-7-12-31(33-23-25)38 -20-18-35-15-3-4-16-35/h5 -12,22-23,36H,1-4,13-21H2; KEDLOQLGBOISAT-UHFFFAOYSA-N |
c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5C CCC5)O)OCCN6CCCC6; Oc1ccc2c(Cc3ccc(OCCN4 CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5; O(c1ccc(cc1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3 CCCC3)nc4)CCN6CCCC6 |
3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL |
| 20144 |  BT5 ZINC000008551918 |
24 | C20 H28 N7 O9 P S | InChI=1S/C20H28N7O9PS/c21 -17-14-18(23-7-22-17)27(8 -24-14)19-16(30)15(29)10( 35-19)5-34-37(32,33)36-12 (28)4-2-1-3-11-13-9(6-38- 11)25-20(31)26-13/h7-11,1 3,15-16,19,29-30H,1-6H2,( H,32,33)(H2,21,22,23)(H2, 25,26,31)/t9-,10+,11-,13- ,15+,16+,19+/m0/s1; UTQCSTJVMLODHM-RHCAYAJFSA-N |
O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC (n3c4ncnc(N)c4nc3)C(O)C5O; c1nc(c2c(n1)n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@ ](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4 )NC(=O)N5)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[ CH](CO[P](O)(=O)OC(=O)CCCC[CH]4SC[CH]5NC (=O)N[CH]45)[CH](O)[CH]3O; Nc1ncnc2n(cnc 12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[ C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[ C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP (=O)(O)OC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O) N |
BIOTINYL-5-AMP |
| 20145 |  BT6 CHEMBL119405 ZINC000001867127 |
9 | C6 H6 S | InChI=1S/C6H6S/c7-6-4-2-1 -3-5-6/h1-5,7H; RMVRSNDYEFQCLF-UHFFFAOYSA-N |
Sc1ccccc1; c1ccc(cc1)S | benzenethiol |
| 20146 |  BT7 |
2 | C10 H16 F2 N2 O | InChI=1S/C10H16F2N2O/c1-3 -8(4-2)14-6-7(5-13-14)9(1 5)10(11)12/h5-6,8-10,15H, 3-4H2,1-2H3/t9-/m0/s1; LKTXIVWHOJXFEW-VIFPVBQESA-N |
CCC(CC)n1cc(cn1)[CH](O)C(F)F; CCC(CC)n1c c(cn1)[C@H](O)C(F)F; CCC(CC)n1cc(cn1)C(C (F)F)O; CCC(CC)n1cc(cn1)[C@@H](C(F)F)O; n1n(C(CC)CC)cc(C(C(F)F)O)c1 |
(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol |
| 20147 |  BT8 CHEMBL2062774 |
1 | C21 H26 N4 O3 | InChI=1S/C21H26N4O3/c1-3- 26-21-18-6-5-17(14-19(18) 28-24-21)27-13-10-16-8-11 -25(12-9-16)20-7-4-15(2)2 2-23-20/h4-7,14,16H,3,8-1 3H2,1-2H3; DKSVBVKHUICELN-UHFFFAOYSA-N |
CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc 12; CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc (nn4)C; n1nc(ccc1C)N2CCC(CC2)CCOc4ccc3c( onc3OCC)c4 |
3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole; BTA798 |
| 20148 |  BT9 CHEMBL1682202 ZINC000054186689 |
2 | C14 H10 F3 N O2 | InChI=1S/C14H10F3NO2/c15- 14(16,17)10-4-6-11(7-5-10 )18-12-3-1-2-9(8-12)13(19 )20/h1-8,18H,(H,19,20); MDZIRNPRVJEHHX-UHFFFAOYSA-N |
FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O; c1c c(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O; OC(= O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 |
3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid |
| 20149 |  BTA CHEMBL55612 DB04185 |
0 | C5 H11 N O2 | InChI=1/C5H11NO2/c1-2-3-4 (6)5(7)8/h4H,2-3,6H2,1H3, (H,7,8)/t4-/m0/s1/f/h7H; SNDPXSYFESPGGJ-XWEZEGGSDX |
CCC[CH](N)C(O)=O; CCC[C@H](N)C(O)=O; CCC [C@@H](C(=O)O)N; O=C(O)C(N)CCC; CCCC(C(= O)O)N |
4-DEMETHYL-LEUCINE |
| 20150 |  BTB ZINC000001615342 |
2 | C8 H19 N O5 | InChI=1S/C8H19NO5/c10-3-1 -9(2-4-11)8(5-12,6-13)7-1 4/h10-14H,1-7H2; OWMVSZAMULFTJU-UHFFFAOYSA-N |
C(CO)N(CCO)C(CO)(CO)CO; OCCN(C(CO)(CO)CO )CCO; OCCN(CCO)C(CO)(CO)CO |
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL; BIS-TRIS BUFFER |
| 20151 |  BTC CHEMBL863 DB00151 |
0 | C3 H7 N O2 S | InChI=1/C3H7NO2S/c4-2(1-7 )3(5)6/h2,7H,1,4H2,(H,5,6 )/t2-/m0/s1/f/h5H; XUJNEKJLAYXESH-SNQCPAJUDK |
N[CH](CS)C(O)=O; C([C@@H](C(=O)O)N)S; N[ C@@H](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O) O)N)S |
CYSTEINE; BIS-TRIS BUFFER |
| 20152 |  BTD CHEMBL1231486 DB03804 ZINC000003802687 |
2 | C13 H13 Br N2 O5 S | InChI=1S/C13H13BrN2O5S/c1 4-10-2-1-9(22-10)6-4-16(1 3(20)15-12(6)19)11-3-7(18 )8(5-17)21-11/h1-2,4,7-8, 11,17-18H,3,5H2,(H,15,19, 20)/t7-,8+,11+/m0/s1; IGUZFFOBAZCVRK-VAOFZXAKSA-N |
OC[CH]1O[CH](C[CH]1O)N2C=C(C(=O)NC2=O)c3 sc(Br)cc3; Brc3sc(C=1C(=O)NC(=O)N(C=1)C2 OC(CO)C(O)C2)cc3; c1cc(sc1C2=CN(C(=O)NC2 =O)[C@H]3C[C@@H]([C@H](O3)CO)O)Br; c1cc( sc1C2=CN(C(=O)NC2=O)C3CC(C(O3)CO)O)Br; O C[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O )c3sc(Br)cc3 |
5-BROMOTHIENYLDEOXYURIDINE |
| 20153 |  BTE CHEMBL1447590 ZINC000000161237 |
5 | C6 H5 N3 S | InChI=1S/C6H5N3S/c7-4-2-1 -3-5-6(4)9-10-8-5/h1-3H,7 H2; DRLGIZIAMHIQHL-UHFFFAOYSA-N |
Nc1cccc2nsnc12; n1snc2c(cccc12)N; c1cc(c 2c(c1)nsn2)N |
2,1,3-benzothiadiazol-4-amine |
| 20154 |  BTF |
2 | C26 H27 Fe N9 O2 S | InChI=1S/C22H27N5O2S.4CN. Fe/c1-14-6-8-23-16(10-14) 17-11-15(7-9-24-17)12-25- 20(28)5-3-2-4-19-21-18(13 -30-19)26-22(29)27-21;4*1 -2;/h6-11,18-19,21H,2-5,1 2-13H2,1H3,(H,25,28)(H2,2 6,27,29);;;;;/t18-,19-,21 -;;;;;/m0...../s1; ITCQNDJKWHDZGL-HIIDOUEDSA-N |
CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N )(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(= O)N5; Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC [CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N )C#N; CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe ]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C @@H]5[C@H](CS4)NC(=O)N5; Cc1ccnc(c1)c2cc (CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H] 34)ccn2.N#C[Fe](C#N)(C#N)C#N |
iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide |
| 20155 |  BTG CHEMBL4530691 |
2 | C21 H23 N O8 | InChI=1S/C21H23NO8/c1-11( 24)22-17-19(26)18(25)16(1 0-23)30-21(17)29-15-8-3-2 -7-14(15)12-5-4-6-13(9-12 )20(27)28/h2-9,16-19,21,2 3,25-26H,10H2,1H3,(H,22,2 4)(H,27,28)/t16-,17-,18+, 19-,21-/m1/s1; FLXAKMSHXBTMLT-GQUPQBGVSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O c2ccccc2c3cccc(c3)C(=O)O)CO)O)O; CC(=O)N [CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc c2c3cccc(c3)C(O)=O; CC(=O)N[C@@H]1[C@@H] (O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3 cccc(c3)C(O)=O; c3ccc(c1cccc(C(O)=O)c1)c (OC2C(NC(=O)C)C(O)C(C(O2)CO)O)c3; CC(=O) NC1C(C(C(OC1Oc2ccccc2c3cccc(c3)C(=O)O)CO )O)O |
ortho-biphenyl-2'-carboxyl N-acetyl-beta-galactosaminoside; 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid |
| 20156 |  BTH ZINC000016051413 |
2 | C30 H31 N5 O5 S | InChI=1S/C30H31N5O5S/c1-1 9(36)25(17-28(37)38)35-30 (40)22(26-10-6-16-41-26)7 -4-5-15-31-29(39)20-11-13 -21(14-12-20)33-27-18-32- 23-8-2-3-9-24(23)34-27/h2 -3,6,8-14,16,18,22,25H,4- 5,7,15,17H2,1H3,(H,31,39) (H,33,34)(H,35,40)(H,37,3 8)/t22-,25+/m1/s1; FDQYFIJPZTYCIY-RDGATRHJSA-N |
CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(= O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4; O=C (O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c 4ccc(Nc2nc3c(nc2)cccc3)cc4; CC(=O)[C@H]( CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1) Nc2cnc3ccccc3n2)c4cccs4; CC(=O)C(CC(=O)O )NC(=O)C(CCCCNC(=O)c1ccc(cc1)Nc2cnc3cccc c3n2)c4cccs4; CC(=O)[CH](CC(O)=O)NC(=O)[ CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1) c4sccc4 |
4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID |
| 20157 |  BTI DB07497 ZINC000036470912 |
220 | C10 H16 N2 O2 S | InChI=1S/C10H16N2O2S/c13- 5-3-1-2-4-8-9-7(6-15-8)11 -10(14)12-9/h5,7-9H,1-4,6 H2,(H2,11,12,14)/t7-,8-,9 -/m0/s1; ARDNWGMSCXSPBF-CIUDSAMLSA-N |
O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12; O=CCCC C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; C1[C@H] 2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2; O=C1 NC2C(SCC2N1)CCCCC=O; C1C2C(C(S1)CCCCC=O) NC(=O)N2 |
5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL |
| 20158 |  BTJ |
1 | C54 H67 N7 O11 | InChI=1S/C54H67N7O11/c1-3 -4-7-19-47(62)57-28-13-12 -18-45(51(56)66)61-53(68) 46(34-39-20-24-42(25-21-3 9)49(64)41-16-10-6-11-17- 41)60-48(63)36-71-32-31-7 0-30-29-58-52(67)37(2)59- 54(69)50(65)44(55)33-38-2 2-26-43(27-23-38)72-35-40 -14-8-5-9-15-40/h1,5-6,8- 11,14-17,20-27,37,44-46,5 0,65H,4,7,12-13,18-19,28- 36,55H2,2H3,(H2,56,66)(H, 57,62)(H,58,67)(H,59,69)( H,60,63)(H,61,68)/t37-,44 +,45?,46+,50+/m0/s1; LWTJZKFAFDMVBX-QYMMKXOHSA-N |
O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC( =O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4cc c(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C; CC (C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2 ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)N C(=O)C(C(Cc3ccc(cc3)OCc4ccccc4)N)O; C[C@ @H](C(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(cc1 )C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C) C(=O)N)NC(=O)[C@H]([C@@H](Cc3ccc(cc3)OCc 4ccccc4)N)O; C[CH](NC(=O)[CH](O)[CH](N)C c1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N [CH](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CC CCNC(=O)CCCC#C)C(N)=O; C[C@H](NC(=O)[C@@ H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O) NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4c cccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O |
N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide |
| 20159 |  BTK |
0 | C10 H20 N2 O3 | InChI=1S/C10H20N2O3/c1-2- 5-9(13)12-7-4-3-6-8(11)10 (14)15/h8H,2-7,11H2,1H3,( H,12,13)(H,14,15)/t8-/m0/ s1; VRWLRMTUPOYQFV-QMMMGPOBSA-N |
CCCC(=O)NCCCC[C@H](N)C(O)=O; CCCC(=O)NCC CC[C@@H](C(=O)O)N; O=C(O)C(N)CCCCNC(=O)C CC; CCCC(=O)NCCCC[CH](N)C(O)=O; CCCC(=O) NCCCCC(C(=O)O)N |
N~6~-butanoyl-L-lysine |
| 20160 |  BTL CHEMBL1231491 DB04401 ZINC000100015771 |
9 | C5 H12 N O | InChI=1S/C5H12NO/c1-6(2,3 )4-5-7/h5H,4H2,1-3H3/q+1; SXKNCCSPZDCRFD-UHFFFAOYSA-N |
O=CC[N+](C)(C)C; C[N+](C)(C)CC=O | BETAINE ALDEHYDE; [FORMYLMETHYL]TRIMETHYL-AMMONIUM; N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE |
| 20161 |  BTM CHEMBL1231492 ZINC000001496993 |
40 | C13 H22 N | InChI=1S/C13H22N/c1-4-14( 5-2,6-3)12-13-10-8-7-9-11 -13/h7-11H,4-6,12H2,1-3H3 /q+1; VBQDSLGFSUGBBE-UHFFFAOYSA-N |
CC[N+](CC)(CC)Cc1ccccc1; c1ccccc1C[N+](C C)(CC)CC |
N-benzyl-N,N-diethylethanaminium |
| 20162 |  BTN CHEMBL857 DB00121 ZINC000035024346 |
467 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c13- 8(14)4-2-1-3-7-9-6(5-16-7 )11-10(15)12-9/h6-7,9H,1- 5H2,(H,13,14)(H2,11,12,15 )/t6-,7-,9-/m0/s1; YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12; OC( =O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; O =C1NC2C(SCC2N1)CCCCC(=O)O; C1C2C(C(S1)CC CCC(=O)O)NC(=O)N2; C1[C@H]2[C@@H]([C@@H] (S1)CCCCC(=O)O)NC(=O)N2 |
BIOTIN |
| 20163 |  BTO DB07498 ZINC000000150537 |
1 | C12 H11 N3 O5 | InChI=1S/C12H11N3O5/c16-1 1(17)6-2-5-10-13-12(14-20 -10)8-3-1-4-9(7-8)15(18)1 9/h1,3-4,7H,2,5-6H2,(H,16 ,17); LQQYZJRCWBRIMW-UHFFFAOYSA-N |
c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O )O; OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O- ])=O; [O-][N+](=O)c1cccc(c1)c2nc(on2)CCC C(=O)O |
4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID |
| 20164 |  BTP CHEMBL90403 DB02953 |
0 | C10 H12 O2 S | InChI=1S/C10H12O2S/c11-10 (12)9(7-13)6-8-4-2-1-3-5- 8/h1-5,9,13H,6-7H2,(H,11, 12)/t9-/m1/s1; ZUEBVBPVXLQMQR-SECBINFHSA-N |
c1ccc(cc1)C[C@H](CS)C(=O)O; OC(=O)[CH](C S)Cc1ccccc1; c1ccc(cc1)CC(CS)C(=O)O; OC( =O)[C@@H](CS)Cc1ccccc1; O=C(O)C(CS)Cc1cc ccc1 |
2-THIOMETHYL-3-PHENYLPROPANOIC ACID |
| 20165 |  BTQ DB04650 ZINC000001532548 |
6 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c13- 8(14)4-2-1-3-7-9-6(5-16-7 )11-10(15)12-9/h6-7,9H,1- 5H2,(H,13,14)(H2,11,12,15 )/t6-,7+,9-/m0/s1; YBJHBAHKTGYVGT-OOZYFLPDSA-N |
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12; C1[ C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2 ; O=C1NC2C(SCC2N1)CCCCC(=O)O; C1C2C(C(S1 )CCCCC(=O)O)NC(=O)N2; OC(=O)CCCC[C@H]1SC [C@@H]2NC(=O)N[C@H]12 |
EPI-BIOTIN; 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID |
| 20166 |  BTR CHEMBL1231495 ZINC000002516136 |
5 | C11 H11 Br N2 O2 | InChI=1S/C11H11BrN2O2/c12 -7-1-2-8-6(3-9(13)11(15)1 6)5-14-10(8)4-7/h1-2,4-5, 9,14H,3,13H2,(H,15,16)/t9 -/m0/s1; OAORYCZPERQARS-VIFPVBQESA-N |
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O; N[ CH](Cc1c[nH]c2cc(Br)ccc12)C(O)=O; c1cc2c (cc1Br)[nH]cc2CC(C(=O)O)N; O=C(O)C(N)Cc2 c1ccc(Br)cc1nc2; c1cc2c(cc1Br)[nH]cc2C[C @@H](C(=O)O)N |
6-BROMO-TRYPTOPHAN |
| 20167 |  BTS CHEMBL1161789 DB03132 ZINC000001809738 |
0 | C10 H11 N O3 S3 | InChI=1S/C10H11NO3S3/c12- 17(13,14)7-3-6-15-10-11-8 -4-1-2-5-9(8)16-10/h1-2,4 -5H,3,6-7H2,(H,12,13,14); XBNHRNFODJOFRU-UHFFFAOYSA-N |
O=S(=O)(O)CCCSc1nc2ccccc2s1; c1ccc2c(c1) nc(s2)SCCCS(=O)(=O)O; O[S](=O)(=O)CCCSc1 sc2ccccc2n1 |
3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID |
| 20168 |  BTT ZINC000001727808 |
12 | C6 H6 O4 | InChI=1S/C6H6O4/c7-3-1-4( 8)6(10)2-5(3)9/h1-2,7-10H; UYQMSQMCIYSXOW-UHFFFAOYSA-N |
c1c(c(cc(c1O)O)O)O; Oc1cc(O)c(O)cc1O; Oc 1c(O)cc(O)c(O)c1 |
BENZENE-1,2,4,5-TETROL |
| 20169 |  BTU |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4-6(16)8(18)9(19)11(21-4) 22-10-7(17)5(2-14)23-12(1 0,20)3-15/h4-11,13-20H,1- 3H2/t4-,5-,6-,7-,8+,9-,10 +,11-,12-/m1/s1; DRQXUCVJDCRJDB-GWRCVIBKSA-N |
C(C1C(C(C(C(O1)OC2C(C(OC2(CO)O)CO)O)O)O) O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O [C]2(O)CO)[CH](O)[CH](O)[CH]1O; OC[C@H]1 O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(O )CO)[C@H](O)[C@@H](O)[C@@H]1O; O(C1C(O)C (OC1(O)CO)CO)C2OC(CO)C(O)C(O)C2O; C([C@@ H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C @@H]([C@H](O[C@@]2(CO)O)CO)O)O)O)O)O |
3-O-alpha-D-glucopyranosyl-beta-D-fructofuranose |
| 20170 |  BTV CHEMBL3972792 |
1 | C20 H25 N5 O3 S | InChI=1S/C20H25N5O3S/c26- 19(27)14-8-6-13(7-9-14)10 -25-11-15(23-24-25)4-2-1- 3-5-17-18-16(12-29-17)21- 20(28)22-18/h6-9,11,16-18 H,1-5,10,12H2,(H,26,27)(H 2,21,22,28)/t16-,17-,18-/ m0/s1; WFMFNVSBAHDHPE-BZSNNMDCSA-N |
c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc( C(=O)O)c4; c1cc(ccc1Cn2cc(nn2)CCCCC[C@H] 3C4C(CS3)NC(=O)N4)C(=O)O; OC(=O)c1ccc(Cn 2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)c c1; c1cc(ccc1Cn2cc(nn2)CCCCCC3C4C(CS3)NC (=O)N4)C(=O)O; OC(=O)c1ccc(Cn2cc(CCCCC[C @@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1 |
4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid |
| 20171 |  BTW ZINC000058626914 |
1 | C11 H14 O2 S | InChI=1S/C11H14O2S/c1-8(1 4)10(11(12)13)7-9-5-3-2-4 -6-9/h2-6,8,10,14H,7H2,1H 3,(H,12,13)/t8-,10-/m1/s1; LYLMADGMEFUMHJ-PSASIEDQSA-N |
CC(C(Cc1ccccc1)C(=O)O)S; C[CH](S)[CH](Cc 1ccccc1)C(O)=O; O=C(O)C(C(S)C)Cc1ccccc1; C[C@H]([C@@H](Cc1ccccc1)C(=O)O)S; C[C@@ H](S)[C@@H](Cc1ccccc1)C(O)=O |
(2S,3R)-2-benzyl-3-sulfanylbutanoic acid; (2S,3R)-2-benzyl-3-mercaptobutanoic acid |
| 20172 |  BTX CHEMBL1231498 DB04651 ZINC000014881284 |
6 | C20 H30 N7 O8 P S | InChI=1S/C20H30N7O8PS/c21 -17-14-18(23-8-22-17)27(9 -24-14)19-16(29)15(28)11( 35-19)6-34-36(31,32)33-5- 3-1-2-4-12-13-10(7-37-12) 25-20(30)26-13/h8-13,15-1 6,19,28-29H,1-7H2,(H,31,3 2)(H2,21,22,23)(H2,25,26, 30)/t10-,11+,12-,13-,15+, 16+,19+/m0/s1; KBOGUFFJCBPJEH-SQGSUPJISA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O) (=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45 )[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3 O[CH](CO[P](O)(=O)OCCCCC[CH]4SC[CH]5NC(= O)N[CH]45)[CH](O)[CH]3O; O=C1NC2C(SCC2N1 )CCCCCOP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C (O)C5O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP (=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)O)O)N; c 1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@ H](O3)CO[P@](=O)(O)OCCCCC[C@H]4[C@@H]5[C @H](CS4)NC(=O)N5)O)O)N |
((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOSPHATE; BIOTINOL-5-AMP |
| 20173 |  BTY |
1 | C6 H7 N5 O | InChI=1S/C6H7N5O/c1-3-2-4 -8-6(12)9-5(7)11(4)10-3/h 2H,1H3,(H3,7,8,9,12); AIOHMASJJVGZOY-UHFFFAOYSA-N |
Cc1cc2n(n1)C(=NC(=O)N2)N; O=C1N=C(n2nc(c c2N1)C)N; Cc1cc2NC(=O)N=C(N)n2n1 |
4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one |
| 20174 |  BTZ DB07499 ZINC000053683062 |
0 | C12 H16 N6 O S2 | InChI=1S/C12H16N6OS2/c13- 12(14)16-4-2-1-3-15-10(19 )8-6-21-11(18-8)9-5-20-7- 17-9/h5-7H,1-4H2,(H,15,19 )(H4,13,14,16); VSIFMASDYAMOAN-UHFFFAOYSA-N |
[H]N=C(N)NCCCCNC(=O)c1csc(n1)c2cscn2; NC (=N)NCCCCNC(=O)c1csc(n1)c2cscn2; O=C(c1n c(sc1)c2ncsc2)NCCCCNC(=[N@H])N; [H]/N=C( \N)/NCCCCNC(=O)c1csc(n1)c2cscn2 |
N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide |
| 20175 |  BU0 |
3 | C27 H25 N5 O2 | InChI=1S/C27H23N5O2/c1-18 (20-12-6-3-7-13-20)29-26( 33)21-16-22-25(30-23-14-8 -9-15-31(23)27(22)34)32(2 4(21)28)17-19-10-4-2-5-11 -19/h2-16,18,28H,17H2,1H3 ,(H,29,33)/p+2/t18-/m0/s1; JQHLCUIHVLWGLE-SFHVURJKSA-P |
CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccc cc4)Nc5cccc[n+]5C3=O; C[C@H](NC(=O)c1cc2 C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5 ccccc5; C[C@@H](c1ccccc1)NC(=O)c2cc3c([n +](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O; C[CH] (NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4c cccc4)c1N)c5ccccc5; CC(NC(=O)c1cc2C(=O)[ n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1 |
6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide |
| 20176 |  BU1 CHEMBL171623 DB01955 ZINC000001599375 |
2 | C4 H10 O2 | InChI=1S/C4H10O2/c5-3-1-2 -4-6/h5-6H,1-4H2; WERYXYBDKMZEQL-UHFFFAOYSA-N |
OCCCCO; C(CCO)CO | 1,4-BUTANEDIOL |
| 20177 |  BU2 CHEMBL1231501 DB02202 ZINC000001867144 |
39 | C4 H10 O2 | InChI=1S/C4H10O2/c1-4(6)2 -3-5/h4-6H,2-3H2,1H3/t4-/ m0/s1; PUPZLCDOIYMWBV-BYPYZUCNSA-N |
OCCC(O)C; C[C@@H](CCO)O; C[CH](O)CCO; C[ C@H](O)CCO; CC(CCO)O |
1,3-BUTANEDIOL |
| 20178 |  BU3 ZINC000000901616 |
255 | C4 H10 O2 | InChI=1S/C4H10O2/c1-3(5)4 (2)6/h3-6H,1-2H3/t3-,4-/m 1/s1; OWBTYPJTUOEWEK-QWWZWVQMSA-N |
C[C@H]([C@@H](C)O)O; C[C@@H](O)[C@@H](C) O; OC(C)C(O)C; CC(C(C)O)O; C[CH](O)[CH]( C)O |
(R,R)-2,3-BUTANEDIOL |
| 20179 |  BU4 ZINC000002041097 |
22 | C4 H10 O2 | InChI=1S/C4H10O2/c1-4(6)2 -3-5/h4-6H,2-3H2,1H3/t4-/ m1/s1; PUPZLCDOIYMWBV-SCSAIBSYSA-N |
C[C@@H](O)CCO; C[C@H](CCO)O; C[CH](O)CCO ; CC(CCO)O |
(3R)-butane-1,3-diol |
| 20180 |  BU5 CHEMBL4446950 |
1 | C11 H9 N3 O S | InChI=1S/C11H9N3OS/c15-5- 7-6-16-11(14-7)9-2-4-13-1 0-8(9)1-3-12-10/h1-4,6,15 H,5H2,(H,12,13); DEQVBJXGQZCGGU-UHFFFAOYSA-N |
OCc1csc(n1)c2ccnc3[nH]ccc23; c1c[nH]c2c1 c(ccn2)c3nc(cs3)CO |
[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol |
| 20181 |  BU6 ZINC000098208708 |
1 | C14 H16 Cl F N4 O2 S | InChI=1S/C14H16ClFN4O2S/c 15-10-1-2-13(16)14(7-10)2 3(21,22)19-11-8-18-20(9-1 1)12-3-5-17-6-4-12/h1-2,7 -9,12,17,19H,3-6H2; XMUAZEINLRUFHP-UHFFFAOYSA-N |
c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3 )F; Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3 CCNCC3; Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc 2)C3CCNCC3 |
5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide |
| 20182 |  BU7 ZINC000004815953 |
2 | C14 H15 N O2 S2 | InChI=1S/C14H15NO2S2/c1-2 -3-8-15-13(17)12(19-14(15 )18)9-10-4-6-11(16)7-5-10 /h4-7,9,16H,2-3,8H2,1H3/b 12-9+; WYSQOCWIYDTTJF-FMIVXFBMSA-N |
CCCCN1C(=S)SC(=C/c2ccc(O)cc2)/C1=O; CCCC N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S; CCCCN1C (=O)C(=Cc2ccc(cc2)O)SC1=S; CCCCN1C(=S)SC (=Cc2ccc(O)cc2)C1=O; CCCCN2C(=O)/C(=C\c1 ccc(cc1)O)SC2=S |
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| 20183 |  BU8 CHEMBL4589188 ZINC000017060146 |
11 | C6 H6 N4 | InChI=1S/C6H6N4/c7-6-9-4- 2-1-3-8-5(4)10-6/h1-3H,(H 3,7,8,9,10); KXQPVJRJUJJWQJ-UHFFFAOYSA-N |
Nc1[nH]c2cccnc2n1; c1cc2c(nc1)nc([nH]2)N | 1~{H}-imidazo[4,5-b]pyridin-2-amine |
| 20184 |  BU9 DB02418 ZINC000012405152 |
5 | C4 H10 O2 | InChI=1S/C4H10O2/c1-3(5)4 (2)6/h3-6H,1-2H3/t3-,4+; OWBTYPJTUOEWEK-ZXZARUISSA-N |
C[C@H]([C@H](C)O)O; OC(C)C(O)C; CC(C(C)O )O; C[CH](O)[CH](C)O; C[C@H](O)[C@@H](C) O |
Meso-2,3-Butanediol |
| 20185 |  BUA CHEMBL14227 DB03568 ZINC000000895132 |
38 | C4 H8 O2 | InChI=1S/C4H8O2/c1-2-3-4( 5)6/h2-3H2,1H3,(H,5,6); FERIUCNNQQJTOY-UHFFFAOYSA-N |
CCCC(=O)O; CCCC(O)=O | butanoic acid |
| 20186 |  BUB CHEMBL31962 DB02664 ZINC000169743048 |
4 | C4 H11 B O2 | InChI=1S/C4H11BO2/c1-2-3- 4-5(6)7/h6-7H,2-4H2,1H3; QPKFVRWIISEVCW-UHFFFAOYSA-N |
OB(O)CCCC; B(CCCC)(O)O; CCCCB(O)O | 1-BUTANE BORONIC ACID |
| 20187 |  BUC ZINC000033615702 |
0 | C7 H15 N O2 S2 | InChI=1S/C7H15NO2S2/c1-2- 3-4-11-12-5-6(8)7(9)10/h6 H,2-5,8H2,1H3,(H,9,10)/t6 -/m0/s1; XWJGTZVISFJZPH-LURJTMIESA-N |
CCCCSSC[C@@H](C(=O)O)N; CCCCSSC[CH](N)C( O)=O; O=C(O)C(N)CSSCCCC; CCCCSSCC(C(=O)O )N; CCCCSSC[C@H](N)C(O)=O |
S,S-BUTYLTHIOCYSTEINE |
| 20188 |  BUD ZINC000000901619 |
11 | C4 H10 O2 | InChI=1S/C4H10O2/c1-3(5)4 (2)6/h3-6H,1-2H3/t3-,4-/m 0/s1; OWBTYPJTUOEWEK-IMJSIDKUSA-N |
C[C@@H]([C@H](C)O)O; C[C@H](O)[C@H](C)O; OC(C)C(O)C; CC(C(C)O)O; C[CH](O)[CH](C) O |
(2S,3S)-butane-2,3-diol |
| 20189 |  BUE |
5 | C20 H36 O7 P2 | InChI=1S/C20H36O7P2/c1-17 (2)9-6-10-18(3)11-7-12-19 (4)13-8-14-20(5)15-16-26- 29(24,25)27-28(21,22)23/h 9,11,13,15H,6-8,10,12,14, 16H2,1-5H3,(H,24,25)(H2,2 1,22,23); OINNEUNVOZHBOX-UHFFFAOYSA-N |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)( =O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=CCCC(=C COP(=O)(O)OP(=O)(O)O)C)C)C)C |
NerylNeryl pyrophosphate |
| 20190 |  BUF CHEMBL399680 ZINC000004215121 |
8 | C24 H34 O4 | InChI=1S/C24H34O4/c1-22-1 0-7-17(25)13-16(22)4-5-20 -19(22)8-11-23(2)18(9-12- 24(20,23)27)15-3-6-21(26) 28-14-15/h3,6,14,16-20,25 ,27H,4-5,7-13H2,1-2H3/t16 -,17+,18-,19+,20-,22+,23- ,24+/m1/s1; QEEBRPGZBVVINN-BMPKRDENSA-N |
C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4( C)[CH](CC[C]34O)C5=COC(=O)C=C5; C[C@]12C C[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4( C)[C@H](CC[C@]34O)C5=COC(=O)C=C5; O=C1OC =C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3( O)CC4; CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=C OC(=O)C=C5)O)C)O; C[C@]12CC[C@@H](C[C@H] 1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H] 4C5=COC(=O)C=C5)O)C)O |
bufalin |
| 20191 |  BUG |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-6(2, 3)4(7)5(8)9/h4H,7H2,1-3H3 ,(H,8,9)/t4-/m1/s1; NPDBDJFLKKQMCM-SCSAIBSYSA-N |
CC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C)( C)C; CC(C)(C)[CH](N)C(O)=O; CC(C)(C)C(C( =O)O)N; CC(C)(C)[C@H](N)C(O)=O |
3-methyl-L-valine |
| 20192 |  BUH CHEMBL3670375 DB19898 ZINC000167724189 |
1 | C19 H15 Cl F7 N5 O2 | InChI=1S/C19H15ClF7N5O2/c 1-16(7-34-17(2,15(28)32-1 6)19(25,26)27)13-10(21)3- 4-11(30-13)31-14(33)12-9( 20)5-8(6-29-12)18(22,23)2 4/h3-6H,7H2,1-2H3,(H2,28, 32)(H,30,31,33)/t16-,17+/ m0/s1; PSBBWFNMHDUTRH-DLBZAZTESA-N |
CC1(COC(C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)N C(=O)c3c(cc(cn3)C(F)(F)F)Cl)F; C[C]1(CO[ C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc( cc3Cl)C(F)(F)F)ccc2F; C[C@]1(CO[C@](C)(C (=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C (F)(F)F)ccc2F; C[C@]1(CO[C@@](C(=N1)N)(C )C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C( F)(F)F)Cl)F |
~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide |
| 20193 |  BUI CHEMBL1231506 DB20358 |
1 | C22 H45 N3 O3 | InChI=1S/C22H45N3O3/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-23-22(28)24-20(18- 21(26)27)19-25(2,3)4/h20H ,5-19H2,1-4H3,(H2-,23,24, 26,27,28)/t20-/m1/s1; BMZYTDRMCBZVNH-HXUWFJFHSA-N |
CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+]( C)(C)C; CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O -])=O)C[N+](C)(C)C; [O-]C(=O)CC(NC(=O)NC CCCCCCCCCCCCC)C[N+](C)(C)C; CCCCCCCCCCCC CCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C; CCCCCCCCCCCCCCNC(=O)N[CH](CC([O-])=O)C[N +](C)(C)C |
(3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE; ST1326; (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE |
| 20194 |  BUJ CHEMBL1231507 |
2 | C23 H46 N2 O3 | InChI=1S/C23H46N2O3/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-18-22(26)24-21(19- 23(27)28)20-25(2,3)4/h21H ,5-20H2,1-4H3,(H-,24,26,2 7,28)/t21-/m1/s1; IUBZDMWVMKIBIS-OAQYLSRUSA-N |
CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[ N+](C)(C)C; CCCCCCCCCCCCCCCC(=O)N[C@H](C C(=O)[O-])C[N+](C)(C)C; CCCCCCCCCCCCCCCC (=O)N[CH](CC([O-])=O)C[N+](C)(C)C; [O-]C (=O)CC(NC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C) C; CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N +](C)(C)C |
(3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate; (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate |
| 20195 |  BUK ZINC000150342487 |
1 | C27 H42 Br N9 O5 S | InChI=1S/C27H42BrN9O5S/c1 -14(2)21(24(41)35-18(5-4- 10-33-26(30)31)22(39)25-3 2-11-12-43-25)37-23(40)19 (13-20(29)38)36-27(42)34- 15(3)16-6-8-17(28)9-7-16/ h6-9,11-12,14-15,18-19,21 -22,25,32,39H,4-5,10,13H2 ,1-3H3,(H2,29,38)(H,35,41 )(H,37,40)(H4,30,31,33)(H 2,34,36,42)/t15-,18+,19+, 21+,22+,25+/m1/s1; JOESWSPHHQIQBV-JJYDKGGZSA-N |
CC(C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)N[CH] (C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)=N)[C H](O)[CH]2NC=CS2; CC(C)[C@H](NC(=O)[C@H] (CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(= O)N[C@@H](CCCNC(N)=N)[C@H](O)[C@H]2NC=CS 2; Brc1ccc(cc1)C(NC(=O)NC(C(=O)NC(C(=O)N C(C(O)C2SC=CN2)CCCNC(=[N@H])N)C(C)C)CC(= O)N)C; [H]N=C(N)NCCCC(C(C1NC=CS1)O)NC(=O )C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)NC(C)c2cc c(cc2)Br; [H]/N=C(/N)\NCCC[C@@H]([C@@H]( C1NC=CS1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H] (CC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br |
N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE; N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KETOTHIAZOLE |
| 20196 |  BUL CHEMBL1231509 ZINC000015489078 |
3 | C16 H29 N3 O14 S2 | InChI=1S/C16H29N3O14S2/c1 -7(22)18-12-13(23)14(33-3 5(28,29)30)11(6-21)32-16( 12)31-10-4-8(19-9(10)5-20 )15(24)17-2-3-34(25,26)27 /h8-14,16,19-21,23H,2-6H2 ,1H3,(H,17,24)(H,18,22)(H ,25,26,27)(H,28,29,30)/t8 -,9+,10-,11+,12+,13+,14+, 16+/m0/s1; RPNZWZDLNYCCIG-HMMVDTEZSA-N |
CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[C H](CO)O[CH]1O[CH]2C[CH](N[CH]2CO)C(=O)NC C[S](O)(=O)=O; CC(=O)NC1C(C(C(OC1OC2CC(N C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O ; O=S(=O)(O)CCNC(=O)C2NC(C(OC1OC(C(OS(=O )(=O)O)C(O)C1NC(=O)C)CO)C2)CO; CC(=O)N[C @@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[ C@H](N[C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS (=O)(=O)O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H ](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2 C[C@H](N[C@@H]2CO)C(=O)NCC[S](O)(=O)=O |
BULGECIN A |
| 20197 |  BUM DB01949 ZINC000002568180 |
2 | C7 H16 N2 O | InChI=1S/C7H16N2O/c1-7(2, 3)5(8)6(10)9-4/h5H,8H2,1- 4H3,(H,9,10)/t5-/m1/s1; BPKJNEIOHOEWLO-RXMQYKEDSA-N |
CC(C)(C)C(C(=O)NC)N; CNC(=O)[CH](N)C(C)( C)C; CC(C)(C)[C@@H](C(=O)NC)N; CNC(=O)[C @@H](N)C(C)(C)C; O=C(NC)C(N)C(C)(C)C |
2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE |
| 20198 |  BUN CHEMBL128000 ZINC000012428433 |
1 | C15 H12 O5 | InChI=1S/C15H12O5/c16-10- 3-4-11(14(19)8-10)12(17)5 -1-9-2-6-13(18)15(20)7-9/ h1-8,16,18-20H/b5-1+; AYMYWHCQALZEGT-ORCRQEGFSA-N |
Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2; c1 cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O; c1cc (c(cc1C=CC(=O)c2ccc(cc2O)O)O)O; O=C(c1cc c(O)cc1O)\C=C\c2cc(O)c(O)cc2; Oc1ccc(c(O )c1)C(=O)\C=C\c2ccc(O)c(O)c2 |
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one; 2',3,4,4'-Tetrahydroxychalcone; Butein |
| 20199 |  BUO CHEMBL365809 ZINC000001532732 |
2 | C4 H6 O2 | InChI=1S/C4H6O2/c1-3(5)4( 2)6/h1-2H3; QSJXEFYPDANLFS-UHFFFAOYSA-N |
CC(=O)C(C)=O; CC(=O)C(=O)C | butane-2,3-dione |
| 20200 |  BUP CHEMBL384527 ZINC000038149754 |
2 | C9 H14 Br N2 O15 P3 | InChI=1S/C9H14BrN2O15P3/c 10-3-1-12(9(16)11-7(3)15) 8-6(14)5(13)4(25-8)2-24-2 9(20,21)27-30(22,23)26-28 (17,18)19/h1,4-6,8,13-14H ,2H2,(H,20,21)(H,22,23)(H ,11,15,16)(H2,17,18,19)/t 4-,5-,6-,8-/m1/s1; IWFHOSULCAJGRM-UAKXSSHOSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P] (O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O) OP(=O)(O)OP(=O)(O)O)O)O)Br; C1=C(C(=O)NC (=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@ @](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)Br; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(= O)NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2 OC(N1C(=O)NC(=O)C(Br)=C1)C(O)C2O |
5-bromouridine 5'-(tetrahydrogen triphosphate) |