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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 20201 | BUQ DB04094 ZINC000001672523 |
2 | C4 H8 O2 | InChI=1S/C4H8O2/c1-4(6)2- 3-5/h5H,2-3H2,1H3; LVSQXDHWDCMMRJ-UHFFFAOYSA-N |
CC(=O)CCO; O=C(C)CCO | 4-HYDROXY-2-BUTANONE |
| 20202 | BUR CHEMBL2333770 ZINC000095588286 |
1 | C23 H22 F3 N3 O3 | InChI=1S/C23H22F3N3O3/c1- 22(2,3)17-7-4-5-9-19(17)3 1-20-18(8-6-14-27-20)29-2 1(30)28-15-10-12-16(13-11 -15)32-23(24,25)26/h4-14H ,1-3H3,(H2,28,29,30); AHFLGPTXSIRAQK-UHFFFAOYSA-N |
CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC (F)(F)F)cc3; FC(F)(F)Oc1ccc(cc1)NC(=O)Nc 3cccnc3Oc2c(cccc2)C(C)(C)C; CC(C)(C)c1cc ccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F) F |
1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea |
| 20203 | BUT CHEMBL134702 DB03689 |
0 | C4 H10 | InChI=1/C4H10/c1-3-4-2/h3 -4H2,1-2H3; IJDNQMDRQITEOD-UHFFFAOYAE |
CCCC | BUTYL GROUP |
| 20204 | BUU | 1 | C16 H16 N2 O6 | InChI=1S/C16H16N2O6/c17-1 2(16(20)21)7-10-5-6-14(19 )15(8-10)24-9-11-3-1-2-4- 13(11)18(22)23/h1-6,8,12, 19H,7,9,17H2,(H,20,21)/t1 2-/m0/s1; NKOMHGJPHGNQSO-LBPRGKRZSA-N |
c1ccc(c(c1)COc2cc(ccc2O)C[C@@H](C(=O)O)N )[N+](=O)[O-]; N[CH](Cc1ccc(O)c(OCc2cccc c2[N+]([O-])=O)c1)C(O)=O; c1ccc(c(c1)COc 2cc(ccc2O)CC(C(=O)O)N)[N+](=O)[O-]; N[C@ @H](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1 )C(O)=O |
(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid |
| 20205 | BUV CHEMBL4103298 |
1 | C28 H23 Cl N6 O4 | InChI=1S/C28H23ClN6O4/c29 -21-9-12-24(35-17-30-32-3 3-35)20(16-21)8-13-25(36) 34-15-14-23(18-4-2-1-3-5- 18)26(34)27(37)31-22-10-6 -19(7-11-22)28(38)39/h1-1 3,16-17,23,26H,14-15H2,(H ,31,37)(H,38,39)/b13-8+/t 23-,26+/m1/s1; AYEZZMZYYOYMAM-BNNLJGLZSA-N |
c1ccc(cc1)C2CCN(C2C(=O)Nc3ccc(cc3)C(=O)O )C(=O)C=Cc4cc(ccc4n5cnnn5)Cl; c1ccc(cc1) [C@H]2CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O) C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; OC(=O)c1c cc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)c cc3n4cnnn4)c5ccccc5)cc1; OC(=O)c1ccc(NC( =O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)cc c3n4cnnn4)c5ccccc5)cc1 |
4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid |
| 20206 | BUW ZINC000000056651 |
1 | C19 H24 N2 S | InChI=1S/C19H24N2S/c1-4-2 0(5-2)15(3)14-21-16-10-6- 8-12-18(16)22-19-13-9-7-1 1-17(19)21/h6-13,15H,4-5, 14H2,1-3H3/t15-/m1/s1; CDOZDBSBBXSXLB-OAHLLOKOSA-N |
CCN(CC)C(C)CN1c2ccccc2Sc3c1cccc3; CCN(CC )[C@H](C)CN1c2ccccc2Sc3ccccc13; CCN(CC)[ C@H](C)CN1c2ccccc2Sc3c1cccc3; CCN(CC)[CH ](C)CN1c2ccccc2Sc3ccccc13 |
R-ethopropazine |
| 20207 | BUX CHEMBL1447391 ZINC000001573978 |
3 | C13 H6 Cl2 N2 O4 | InChI=1S/C13H6Cl2N2O4/c14 -6-2-1-3-7(4-6)16-13-17-1 1(18)10-8(20-13)5-9(15)21 -12(10)19/h1-5H,(H,16,17, 18); YBBCXMKGFBMRLJ-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3= O)Cl; ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3ccc c(Cl)c3)O2 |
7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione |
| 20208 | BUY CHEMBL3701219 ZINC000145838610 |
1 | C27 H21 Cl N6 O4 | InChI=1S/C27H21ClN6O4/c28 -20-8-11-23(34-16-29-31-3 2-34)19(15-20)7-12-24(35) 33-14-13-17-3-1-2-4-22(17 )25(33)26(36)30-21-9-5-18 (6-10-21)27(37)38/h1-12,1 5-16,25H,13-14H2,(H,30,36 )(H,37,38)/b12-7+/t25-/m0 /s1; XLVCNINDJUKQNE-FRHHVXPKSA-N |
c1ccc2c(c1)CCN([C@@H]2C(=O)Nc3ccc(cc3)C( =O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; OC(= O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\ C=C\c4cc(Cl)ccc4n5cnnn5)cc1; c1ccc2c(c1) CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4c c(ccc4n5cnnn5)Cl; OC(=O)c1ccc(NC(=O)[CH] 2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnn n5)cc1 |
4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid |
| 20209 | BV0 | 7 | C24 H25 N6 O3 | InChI=1S/C24H24N6O3/c1-15 -5-3-9-29-21(15)28-22-19( 24(29)32)11-18(20(25)30(2 2)14-17-7-4-10-33-17)23(3 1)27-13-16-6-2-8-26-12-16 /h2-3,5-6,8-9,11-12,17,25 H,4,7,10,13-14H2,1H3,(H,2 7,31)/p+1/t17-/m1/s1; XPXWHWPEIBBBCJ-QGZVFWFLSA-O |
CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N) [n+](C[CH]5CCCO5)c3N=C12; CC1=CC=CN2C(=O )c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CC CO5)c3N=C12; CC1=CC=CN2C1=Nc3c(cc(c([n+] 3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O; CC1=CC =CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(= O)NCc5cccnc5)C2=O |
6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide |
| 20210 | BV1 | 6 | C50 H72 N10 O20 | InChI=1S/C50H72N10O20/c61 -27-35-39(63)43(67)45(69) 49(79-35)77-33-23-29(21-3 1(25-33)59(73)74)47(71)53 -7-3-11-57-17-13-55(14-18 -57)9-1-5-51-37-38(42(66) 41(37)65)52-6-2-10-56-15- 19-58(20-16-56)12-4-8-54- 48(72)30-22-32(60(75)76)2 6-34(24-30)78-50-46(70)44 (68)40(64)36(28-62)80-50/ h21-26,35-36,39-40,43-46, 49-52,61-64,67-70H,1-20,2 7-28H2,(H,53,71)(H,54,72) /t35-,36?,39+,40?,43+,44? ,45-,46?,49+,50?/m1/s1; WWGXKLSKKKQRMN-MLHPNDMTSA-N |
c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO) O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C(=O)C 4=O)NCCCN5CCN(CC5)CCCNC(=O)c6cc(cc(c6)OC 7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-]; c1c(c c(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([ C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC 3)CCCNC4=C(C(=O)C4=O)NCCCN5CCN(CC5)CCCNC (=O)c6cc(cc(c6)O[C@@H]7[C@@H]([C@@H]([C@ @H]([C@@H](O7)CO)O)O)O)[N+](=O)[O-]; [O- ][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2 )C(=O)NCCCN3CCN(CC3)CCCNC=4C(=O)C(=O)C=4 NCCCN5CCN(CC5)CCCNC(=O)c7cc(OC6OC(C(O)C( O)C6O)CO)cc([N+]([O-])=O)c7; OC[C@H]1O[C @H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3 CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7 OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5 )C(=O)C4=O)CC3)[C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C (=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(= O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([ O-])=O)CC5)C(=O)C4=O)CC3)[CH](O)[CH](O)[ CH]1O |
[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE; BV1 |
| 20211 | BV2 | 7 | C51 H79 N11 O22 | InChI=1S/C51H79N11O22/c52 -33(29-79-50(73)55-7-3-11 -59-17-13-57(14-18-59)9-1 -5-53-46(71)31-21-34(61(7 5)76)25-36(23-31)81-48-44 (69)42(67)40(65)38(27-63) 83-48)30-80-51(74)56-8-4- 12-60-19-15-58(16-20-60)1 0-2-6-54-47(72)32-22-35(6 2(77)78)26-37(24-32)82-49 -45(70)43(68)41(66)39(28- 64)84-49/h21-26,33,38-45, 48-49,63-70H,1-20,27-30,5 2H2,(H,53,71)(H,54,72)(H, 55,73)(H,56,74)/t33?,38-, 39?,40+,41?,42+,43?,44-,4 5?,48+,49?/m1/s1; RJLCAAJYVGPDFG-LNGNCPBTSA-N |
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3 O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+] ([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c 5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-] )=O)CC4; [O-][N+](=O)c2cc(cc(OC1OC(CO)C( O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O )OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6c c(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c 6; c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2) CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC (COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c 5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([ C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3 CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC 4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@ @H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O -])N; NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc( O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O )cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN (CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c 5)[N+]([O-])=O)CC4 |
1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE; BV2 |
| 20212 | BV3 | 5 | C63 H91 N15 O26 | InChI=1S/C63H91N15O26/c64 -37(33-99-62(93)71-11-9-6 7-46-44(50(83)52(46)85)65 -5-1-13-73-17-21-75(22-18 -73)15-3-7-69-58(91)35-25 -38(77(95)96)29-40(27-35) 101-60-56(89)54(87)48(81) 42(31-79)103-60)34-100-63 (94)72-12-10-68-47-45(51( 84)53(47)86)66-6-2-14-74- 19-23-76(24-20-74)16-4-8- 70-59(92)36-26-39(78(97)9 8)30-41(28-36)102-61-57(9 0)55(88)49(82)43(32-80)10 4-61/h25-30,37,42-43,48-4 9,54-57,60-61,65-68,79-82 ,87-90H,1-24,31-34,64H2,( H,69,91)(H,70,92)(H,71,93 )(H,72,94)/t37?,42-,43?,4 8+,49?,54+,55?,56-,57?,60 +,61?/m1/s1; HQTVCYHBYUXJDJ-ISUJOEFPSA-N |
NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3 cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H ]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC (=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8 OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6 )C(=O)C5=O; c1c(cc(cc1[N+](=O)[O-])OC2C( C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCC NC4=C(C(=O)C4=O)NCCNC(=O)OCC(COC(=O)NCCN C5=C(C(=O)C5=O)NCCCN6CCN(CC6)CCCNC(=O)c7 cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)[N+](=O) [O-])N; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[ C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O )NCCCN3CCN(CC3)CCCNC4=C(C(=O)C4=O)NCCNC( =O)OCC(COC(=O)NCCNC5=C(C(=O)C5=O)NCCCN6C CN(CC6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H ]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+]( =O)[O-])N; NC(COC(=O)NCCNC1=C(NCCCN2CCN( CCCNC(=O)c3cc(O[CH]4O[CH](CO)[CH](O)[CH] (O)[CH]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1 =O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7 cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-]) =O)CC6)C(=O)C5=O; O=[N+]([O-])c2cc(cc(OC 1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3 )CCCNC=4C(=O)C(=O)C=4NCCNC(=O)OCC(N)COC( =O)NCCNC=5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCC NC(=O)c8cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]( [O-])=O)c8 |
1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE; BV3 |
| 20213 | BV4 | 5 | C79 H123 N15 O32 | InChI=1S/C79H123N15O32/c8 0-53(49-121-78(109)87-15- 7-31-117-35-39-119-37-33- 115-29-5-13-83-62-60(66(9 9)68(62)101)81-9-1-17-89- 21-25-91(26-22-89)19-3-11 -85-74(107)51-41-54(93(11 1)112)45-56(43-51)123-76- 72(105)70(103)64(97)58(47 -95)125-76)50-122-79(110) 88-16-8-32-118-36-40-120- 38-34-116-30-6-14-84-63-6 1(67(100)69(63)102)82-10- 2-18-90-23-27-92(28-24-90 )20-4-12-86-75(108)52-42- 55(94(113)114)46-57(44-52 )124-77-73(106)71(104)65( 98)59(48-96)126-77/h41-46 ,53,58-59,64-65,70-73,76- 77,81-84,95-98,103-106H,1 -40,47-50,80H2,(H,85,107) (H,86,108)(H,87,109)(H,88 ,110)/t53?,58-,59?,64+,65 ?,70+,71?,72-,73?,76+,77? /m1/s1; BPHYTQORKHDHAH-OHNHNXIVSA-N |
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN( CCCNC(=O)c3cc(O[CH]4O[CH](CO)[CH](O)[CH] (O)[CH]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1 =O)COC(=O)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN( CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7 )[N+]([O-])=O)CC6)C(=O)C5=O; O=C4C(NCCCN 1CCN(CC1)CCCNC(=O)c3cc([N+]([O-])=O)cc(O C2OC(CO)C(O)C(O)C2O)c3)=C(C4=O)NCCCOCCOC COCCCNC(=O)OCC(N)COC(=O)NCCCOCCOCCOCCCNC =5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCCNC(=O)c8 cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]([O-])=O) c8; c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2 )CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C( =O)C4=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)N CCCOCCOCCOCCCNC5=C(C(=O)C5=O)NCCCN6CCN(C C6)CCCNC(=O)c7cc(cc(c7)OC8C(C(C(C(O8)CO) O)O)O)[N+](=O)[O-])N; c1c(cc(cc1[N+](=O) [O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2 )CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C( =O)C4=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)N CCCOCCOCCOCCCNC5=C(C(=O)C5=O)NCCCN6CCN(C C6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H]([C @@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+](=O)[ O-])N; NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCC CN2CCN(CCCNC(=O)c3cc(O[C@H]4O[C@H](CO)[C @H](O)[C@H](O)[C@H]4O)cc(c3)[N+]([O-])=O )CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC5= C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C (O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O |
1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE; BV4 |
| 20214 | BV5 ZINC000098208709 |
1 | C15 H19 F3 N2 O4 S | InChI=1S/C15H19F3N2O4S/c1 6-15(17,18)24-12-3-1-2-4- 13(12)25(22,23)20-14(21)6 -5-11-7-9-19-10-8-11/h1-4 ,11,19H,5-10H2,(H,20,21); GEYPQDLUWKGWHC-UHFFFAOYSA-N |
FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CC NCC2; FC(F)(F)Oc1ccccc1S(=O)(=O)NC(=O)CC C2CCNCC2; c1ccc(c(c1)OC(F)(F)F)S(=O)(=O) NC(=O)CCC2CCNCC2 |
3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-PROPANAMIDE |
| 20215 | BV6 | 1 | C18 H25 N O12 S | InChI=1S/C18H25NO12S/c20- 5-9-11(22)13(24)14(25)18( 31-9)32-16-12(23)10(6-21) 30-17(15(16)26)29-8-3-1-7 (2-4-8)19(27)28/h1-4,9-18 ,20-26H,5-6H2/t9-,10+,11- ,12+,13+,14-,15+,16+,17-, 18+/m1/s1; JHLJVHIWBCGKQZ-KZPLUMROSA-N |
c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O )SC3C(C(C(C(O3)CO)O)O)O)O; c1cc(ccc1[N+] (=O)[O-])O[C@H]2[C@H]([C@H]([C@H]([C@@H] (O2)CO)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H ](O3)CO)O)O)O)O; OC[C@@H]1O[C@@H](Oc2ccc (cc2)[N+]([O-])=O)[C@@H](O)[C@@H](S[C@@H ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@ H]1O; OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-]) =O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH ](O)[CH]3O)[CH]1O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol |
| 20216 | BV7 CHEMBL110858 ZINC000004204051 |
1 | C8 H15 N O2 | InChI=1S/C8H15NO2/c10-8(1 1)2-1-7-3-5-9-6-4-7/h7,9H ,1-6H2,(H,10,11); AUYQMCCWFNSFGV-UHFFFAOYSA-N |
C1CNCCC1CCC(=O)O; O=C(O)CCC1CCNCC1; OC(= O)CCC1CCNCC1 |
3-(4-piperidyl)propanoic acid |
| 20217 | BV8 | 8 | C47 H63 N11 O19 P2 S | InChI=1S/C47H63N11O19P2S/ c1-25(2)55-43(66)31(18-27 -19-51-29-13-7-6-12-28(27 )29)56-42(65)30(57-47(67) 72-20-26-10-4-3-5-11-26)1 4-8-9-16-49-46(50-17-15-3 4(59)60)80-45-39(64)37(62 )33(76-45)22-74-79(70,71) 77-78(68,69)73-21-32-36(6 1)38(63)44(75-32)58-24-54 -35-40(48)52-23-53-41(35) 58/h3-7,10-13,19,23-25,30 -33,36-39,44-45,51,61-64H ,8-9,14-18,20-22H2,1-2H3, (H,49,50)(H,55,66)(H,56,6 5)(H,57,67)(H,59,60)(H,68 ,69)(H,70,71)(H2,48,52,53 )/t30-,31-,32+,33+,36+,37 +,38+,39+,44+,45+/m0/s1; GGZPCSBRGOFORP-PVLZSEPSSA-N |
CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O )[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](C O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@ H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O) [C@H]3O)NC(=O)OCc7ccccc7; CC(C)NC(=O)[CH ](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN=C(N CCC(O)=O)S[CH]3O[CH](CO[P](O)(=O)O[P](O) (=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N )ncnc56)[CH](O)[CH]3O)NC(=O)OCc7ccccc7; CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C CCCN=C(NCCC(=O)O)SC3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O) O)O)NC(=O)OCc7ccccc7; CC(C)NC(=O)[C@H](C c1c[nH]c2c1cccc2)NC(=O)[C@H](CCCC/N=C(/N CCC(=O)O)\S[C@@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H] ([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O) OCc7ccccc7 |
3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid |
| 20218 | BV9 CHEMBL4457368 |
1 | C16 H14 N4 O | InChI=1S/C16H14N4O/c1-20- 10-15(9-19-20)14-6-13(7-1 8-8-14)11-2-4-12(5-3-11)1 6(17)21/h2-10H,1H3,(H2,17 ,21); MUFGPGISRVJPDN-UHFFFAOYSA-N |
Cn1cc(cn1)c2cc(cnc2)c3ccc(cc3)C(=O)N; Cn 1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O |
4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide |
| 20219 | BVA | 1 | C7 H9 N O5 V | InChI=1S/C7H6NO2.3H2O.V/c 9-7(8-10)6-4-2-1-3-5-6;;; ;/h1-5H,(H-,8,9,10);3*1H2 ;/q-1;;;;+4/p-3; YGVAPMMGCYHYQY-UHFFFAOYSA-K |
c1ccc(cc1)C2=O[V](ON2)(O)(O)O; O[V](O)(O )ONC(=O)c1ccccc1 |
TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE |
| 20220 | BVB CHEMBL2208038 ZINC000002561223 |
2 | C14 H11 Br O2 | InChI=1S/C14H11BrO2/c15-1 2-5-3-10(4-6-12)1-2-11-7- 13(16)9-14(17)8-11/h1-9,1 6-17H/b2-1+; NCJVLKFAQIWASE-OWOJBTEDSA-N |
c1cc(ccc1/C=C/c2cc(cc(c2)O)O)Br; Oc1cc(O )cc(C=Cc2ccc(Br)cc2)c1; Brc2ccc(/C=C/c1c c(O)cc(O)c1)cc2; c1cc(ccc1C=Cc2cc(cc(c2) O)O)Br; Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1 |
5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol |
| 20221 | BVC CHEMBL252602 ZINC000000158761 |
1 | C5 H7 N S | InChI=1S/C5H7NS/c6-3-5-1- 2-7-4-5/h1-2,4H,3,6H2; DUDAKCCDHRNMDJ-UHFFFAOYSA-N |
c1cscc1CN; NCc1cscc1; s1ccc(c1)CN | 1-THIEN-3-YLMETHANAMINE; 3-THIENYLMETHYLAMINE |
| 20222 | BVD CHEMBL31634 DB03312 ZINC000003653378 |
6 | C11 H13 Br N2 O5 | InChI=1S/C11H13BrN2O5/c12 -2-1-6-4-14(11(18)13-10(6 )17)9-3-7(16)8(5-15)19-9/ h1-2,4,7-9,15-16H,3,5H2,( H,13,17,18)/b2-1+/t7-,8+, 9+/m0/s1; ODZBBRURCPAEIQ-PIXDULNESA-N |
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C (=O)NC2=O; OC[CH]1O[CH](C[CH]1O)N2C=C(C= CBr)C(=O)NC2=O; C1C(C(OC1N2C=C(C(=O)NC2= O)C=CBr)CO)O; C1[C@@H]([C@H](O[C@H]1N2C= C(C(=O)NC2=O)\C=C\Br)CO)O; Br[C@H]=CC=1C (=O)NC(=O)N(C=1)C2OC(C(O)C2)CO |
5-BROMOVINYLDEOXYURIDINE |
| 20223 | BVE CHEMBL1184537 ZINC000027999454 |
1 | C31 H27 N2 O2 S | InChI=1S/C31H27N2O2S/c32- 36(34,35)29-18-16-24(17-1 9-29)20-21-33-30(26-12-6- 2-7-13-26)22-28(25-10-4-1 -5-11-25)23-31(33)27-14-8 -3-9-15-27/h1-19,22-23H,2 0-21H2,(H2,32,34,35)/q+1; PORBWRYRABBHDX-UHFFFAOYSA-N |
c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4cc c(cc4)S(=O)(=O)N)c5ccccc5; N[S](=O)(=O)c 1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5 ccccc5)cc1 |
4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide |
| 20224 | BVF CHEMBL40833 ZINC000000149580 |
6 | C6 H8 N2 | InChI=1S/C6H8N2/c1-5-2-3- 8-6(7)4-5/h2-4H,1H3,(H2,7 ,8); ORLGLBZRQYOWNA-UHFFFAOYSA-N |
n1ccc(cc1N)C; Cc1ccnc(c1)N; Cc1ccnc(N)c1 | 4-METHYLPYRIDIN-2-AMINE; 2-AMINO-4-PICOLINE |
| 20225 | BVG ZINC000002509361 |
1 | C4 H6 N2 O | InChI=1S/C4H6N2O/c7-3-4-5 -1-2-6-4/h1-2,7H,3H2,(H,5 ,6); ZOMATQMEHRJKLO-UHFFFAOYSA-N |
OCc1[nH]ccn1; c1cnc([nH]1)CO; OCc1nccn1 | 1H-IMIDAZOL-2-YLMETHANOL |
| 20226 | BVH | 3 | C8 H14 O2 | InChI=1S/C8H14O2/c1-2-6-3 -4-7(9)8(10)5-6/h2,6-10H, 1,3-5H2/t6-,7+,8+/m0/s1; BSJHRRSHDADBTA-XLPZGREQSA-N |
C1(CCC(\C=C)CC1O)O; O[C@@H]1CC[C@@H](C[C @H]1O)C=C; C=C[C@H]1CC[C@H]([C@@H](C1)O) O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C[CH] 1O)C=C |
(1R,2R,4S)-4-ethenylcyclohexane-1,2-diol |
| 20227 | BVI CHEMBL5089933 |
1 | C20 H23 N5 O | InChI=1S/C20H23N5O/c1-13- 18(12-22-25(13)16-7-9-26- 10-8-16)23-20-21-11-15-3- 2-4-17(14-5-6-14)19(15)24 -20/h2-4,11-12,14,16H,5-1 0H2,1H3,(H,21,23,24); FQSXQNNVERFAFF-UHFFFAOYSA-N |
Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5 ; Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOC C5; Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CC OCC1 |
8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine |
| 20228 | BVJ CHEMBL4081335 |
1 | C28 H23 Cl F N7 O4 | InChI=1S/C28H23ClFN7O4/c1 -41-28(40)33-19-8-6-18(7- 9-19)32-27(39)26-20-5-3-2 -4-17(20)14-15-36(26)24(3 8)13-10-21-23(37-16-31-34 -35-37)12-11-22(29)25(21) 30/h2-13,16,26H,14-15H2,1 H3,(H,32,39)(H,33,40)/b13 -10+/t26-/m0/s1; VNRXJEHYEMPJMV-ITMPFJHPSA-N |
COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C( =O)C=Cc4c(ccc(c4F)Cl)n5cnnn5; COC(=O)Nc1 ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c (F)c(Cl)ccc4n5cnnn5)cc1; COC(=O)Nc1ccc(N C(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F )c(Cl)ccc4n5cnnn5)cc1; COC(=O)Nc1ccc(cc1 )NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c( ccc(c4F)Cl)n5cnnn5 |
methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate |
| 20229 | BVK ZINC000004202809 |
0 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-6-8 -3-1-7(2-4-8)5-9(11)12/h1 -4H,5-6,10H2,(H,11,12); HAAUVXXFRQXTTQ-UHFFFAOYSA-N |
NCc1ccc(CC(O)=O)cc1; c1cc(ccc1CC(=O)O)CN | 2-[4-(aminomethyl)phenyl]ethanoic acid |
| 20230 | BVL CHEMBL1231518 DB07500 ZINC000019816069 |
1 | C21 H22 O4 | InChI=1S/C21H22O4/c1-14(2 )4-8-16-12-18(20(24)13-21 (16)25-3)19(23)11-7-15-5- 9-17(22)10-6-15/h4-7,9-13 ,22,24H,8H2,1-3H3/b11-7+; ZUGCRBMNFSAUOC-YRNVUSSQSA-N |
COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)c c2; COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2c cc(O)cc2; CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc 2ccc(cc2)O)C; O=C(c1c(O)cc(OC)c(c1)C\C=C (/C)C)\C=C\c2ccc(O)cc2; CC(=CCc1cc(c(cc1 OC)O)C(=O)\C=C\c2ccc(cc2)O)C |
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| 20231 | BVM | 1 | C36 H34 Cl N7 O7 | InChI=1S/C36H34ClN7O7/c1- 2-51-36(50)24-5-4-17-42(2 0-24)34(47)29-7-3-6-28-27 (29)16-18-43(32(28)33(46) 39-26-12-8-22(9-13-26)35( 48)49)31(45)15-10-23-19-2 5(37)11-14-30(23)44-21-38 -40-41-44/h3,6-15,19,21,2 4,32H,2,4-5,16-18,20H2,1H 3,(H,39,46)(H,48,49)/b15- 10+/t24-,32-/m0/s1; ZDVKEWAKPHMOKV-WTBNABMMSA-N |
CCOC(=O)C1CCCN(C1)C(=O)c2cccc3c2CCN(C3C( =O)Nc4ccc(cc4)C(=O)O)C(=O)C=Cc5cc(ccc5n6 cnnn6)Cl; CCOC(=O)[C@H]1CCCN(C1)C(=O)c2c ccc3c2CCN([C@@H]3C(=O)Nc4ccc(cc4)C(=O)O) C(=O)/C=C/c5cc(ccc5n6cnnn6)Cl; CCOC(=O)[ C@H]1CCCN(C1)C(=O)c2cccc3[C@H](N(CCc23)C (=O)\C=C\c4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc (cc6)C(O)=O; CCOC(=O)[CH]1CCCN(C1)C(=O)c 2cccc3[CH](N(CCc23)C(=O)C=Cc4cc(Cl)ccc4n 5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O |
4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid |
| 20232 | BVN CHEMBL5630257 ZINC000008782981 |
1 | C22 H27 N3 O5 | InChI=1S/C22H27N3O5/c1-3- 24(4-2)15-16-30-22(27)18- 5-9-19(10-6-18)23-14-13-2 1(26)17-7-11-20(12-8-17)2 5(28)29/h5-12,23H,3-4,13- 16H2,1-2H3; GUFSHTOIIPHZRF-UHFFFAOYSA-N |
CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[ N+]([O-])=O)cc1; CCN(CC)CCOC(=O)c1ccc(cc 1)NCCC(=O)c2ccc(cc2)[N+](=O)[O-] |
2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate |
| 20233 | BVO CHEMBL4637493 |
1 | C23 H13 F2 N3 O3 | InChI=1S/C23H13F2N3O3/c24 -17-9-14(10-18(25)19(17)1 3-5-3-4-12(8-13)11-29)28- 21-20(26-27-28)22(30)15-6 -1-2-7-16(15)23(21)31/h1- 10,29H,11H2; INHJBTZMBKOVDA-UHFFFAOYSA-N |
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5c cccc5C(=O)c34; c1ccc2c(c1)C(=O)c3c(n(nn3 )c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O |
3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione |
| 20234 | BVP CHEMBL1231519 DB04438 |
16 | C11 H14 Br N2 O8 P | InChI=1S/C11H14BrN2O8P/c1 2-2-1-6-4-14(11(17)13-10( 6)16)9-3-7(15)8(22-9)5-21 -23(18,19)20/h1-2,4,7-9,1 5H,3,5H2,(H,13,16,17)(H2, 18,19,20)/b2-1+/t7-,8+,9+ /m0/s1; LKWCVKAHHUJPQO-PIXDULNESA-N |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\ C=C\Br)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1 CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O; C1 C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O) O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)= O)N2C=C(\C=C\Br)C(=O)NC2=O; Br[C@H]=CC=1 C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O |
(E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE; BVDU-MP |
| 20235 | BVQ | 38 | C57 H82 Co N16 O14 P | InChI=1S/C57H83N16O14P.Co /c1-26-42-29(10-13-36(59) 76)53(3,4)34(70-42)20-32- 28(9-12-35(58)75)55(6,21- 39(62)79)48(69-32)27(2)43 -30(11-14-37(60)77)56(7,2 2-40(63)80)57(8,72-43)49- 31(19-38(61)78)54(5,47(26 )71-49)16-15-41(81)65-17- 18-85-88(83,84)87-46-33(2 3-74)86-52(45(46)82)73-25 -68-51-44(73)50(64)66-24- 67-51;/h20,24-25,28-31,33 ,45-46,49,52,74,82H,9-19, 21-23H2,1-8H3,(H17,58,59, 60,61,62,63,64,65,66,67,6 9,70,71,72,75,76,77,78,79 ,80,81,83,84);/q;+6/p-1/t 28-,29-,30-,31+,33-,45-,4 6-,49-,52+,54-,55+,56+,57 +;/m1./s1; XZMFKDUDYMLUGK-GVNDBXLGSA-M |
CC1=C2C(C(C3=CC4=[N+]5C(=C(C6=[N+]7[Co+2 ]5(N32)[N+]8=C1C(C(C8C7(C(C6CCC(=O)N)(C) CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O) OC9C(OC(C9O)n1cnc2c1c(ncn2)N)CO)C)C(C4CC C(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N; CC1=C2[ C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C( C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O) [C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@ @H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N) c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C )(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N) =O)[C@@H]4CCC(N)=O; CC1=C2[C@@]([C@@H](C 3=[N+]2[Co@@+2]45N6C(=C3)C([C@@H](C6=C(C 7=[N+]4[C@H]([C@@H]([C@@]7(C)CCC(=O)NCCO P(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n 9cnc2c9c(ncn2)N)CO)CC(=O)N)[C@@]2([N+]5= C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC (=O)N)(C)C)CCC(=O)N)(C)CC(=O)N; CC1=C2[C H](CCC(N)=O)C(C)(C)C3=CC4=[N+]5C(=C(C)C6 =[N+]7[C](C)([CH]8[CH](CC(N)=O)[C](C)(CC C(=O)NCCO[P](O)(=O)O[CH]9[CH](O)[CH](O[C H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N+]8[ Co++]57[N]23)[C](C)(CC(N)=O)[CH]6CCC(N)= O)[C](C)(CC(N)=O)[CH]4CCC(N)=O |
NORPSEUDO-B12 |
| 20236 | BVR | 4 | C27 H36 B N2 O9 S | InChI=1S/C27H36BN2O9S/c1- 18(2)15-30(40(35,36)21-10 -8-20(9-11-21)28(33)34)16 -24(31)23(14-19-6-4-3-5-7 -19)29-27(32)39-25-17-38- 26-22(25)12-13-37-26/h3-1 1,18,22-26,31,33H,12-17H2 ,1-2H3,(H,29,32)/t22-,23- ,24+,25-,26+/m0/s1; QKKZROKMILDVQY-HEXNFIEUSA-N |
B(=O)(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H]( Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CC O4)O)CC(C)C)O; CC(C)CN(C[CH](O)[CH](Cc1c cccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](= O)(=O)c4ccc(cc4)[B](O)=O; B(=O)(c1ccc(cc 1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O )OC3COC4C3CCO4)O)O; CC(C)CN(C[C@@H](O)[C @H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C @@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O |
|
| 20237 | BVS ZINC000100006608 |
1 | C11 H10 O4 | InChI=1S/C11H10O4/c1-7-2- 4-8(5-3-7)9(12)6-10(13)11 (14)15/h2-6,13H,1H3,(H,14 ,15)/b10-6-; HTHFQYJFCHROLP-POHAHGRESA-N |
Cc1ccc(cc1)C(=O)/C=C(O)/C(O)=O; Cc1ccc(c c1)C(=O)C=C(O)C(O)=O; Cc1ccc(cc1)C(=O)C= C(C(=O)O)O; Cc1ccc(cc1)C(=O)/C=C(/C(=O)O )\O; C(/C(c1ccc(C)cc1)=O)=C(\C(O)=O)O |
(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid |
| 20238 | BVT | 8 | C47 H63 N11 O19 P2 S | InChI=1S/C47H63N11O19P2S/ c1-25(2)55-43(65)31(18-27 -19-49-29-13-7-6-12-28(27 )29)56-42(64)30(57-46(66) 71-20-26-10-4-3-5-11-26)1 4-8-9-16-53-47(54-17-15-3 4(59)60)76-39-37(62)33(75 -45(39)80-47)22-73-79(69, 70)77-78(67,68)72-21-32-3 6(61)38(63)44(74-32)58-24 -52-35-40(48)50-23-51-41( 35)58/h3-7,10-13,19,23-25 ,30-33,36-39,44-45,49,53- 54,61-63H,8-9,14-18,20-22 H2,1-2H3,(H,55,65)(H,56,6 4)(H,57,66)(H,59,60)(H,67 ,68)(H,69,70)(H2,48,50,51 )/t30-,31-,32+,33+,36+,37 +,38+,39+,44+,45+,47-/m0/ s1; YXTVLLWQDXVSFE-WDVUSYHVSA-N |
CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C CCCNC3(OC4C(C(OC4S3)COP(=O)(O)OP(=O)(O)O CC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)NCCC(=O )O)NC(=O)OCc8ccccc8; CC(C)NC(=O)[C@H](Cc 1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(N CCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O) (=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C @@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O )OCc8ccccc8; CC(C)NC(=O)[C@H](Cc1c[nH]c2 c1cccc2)NC(=O)[C@H](CCCCN[C@@]3(O[C@@H]4 [C@@H]([C@H](O[C@@H]4S3)COP(=O)(O)OP(=O) (O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7 c6ncnc7N)O)O)O)NCCC(=O)O)NC(=O)OCc8ccccc 8; CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC( =O)[CH](CCCCN[C]3(NCCC(O)=O)O[CH]4[CH](O )[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH ]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S 3)NC(=O)OCc8ccccc8 |
3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid |
| 20239 | BVU CHEMBL4646288 |
1 | C22 H10 F3 N3 O2 | InChI=1S/C22H10F3N3O2/c23 -15-8-4-3-7-14(15)18-16(2 4)9-11(10-17(18)25)28-20- 19(26-27-28)21(29)12-5-1- 2-6-13(12)22(20)30/h1-10H; VMUZFSZBQDZDTG-UHFFFAOYSA-N |
Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5cccc c5C(=O)c34; c1ccc(c(c1)c2c(cc(cc2F)n3c4c (nn3)C(=O)c5ccccc5C4=O)F)F |
3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione |
| 20240 | BVV | 0 | C21 H21 N7 O | InChI=1S/C21H19N7O/c22-18 (23)13-3-1-12(2-4-13)11-2 9-17-10-9-16-21(27-17)28- 20(26-16)15-7-5-14(6-8-15 )19(24)25/h1-10H,11H2,(H3 ,22,23)(H3,24,25)(H,26,27 ,28)/p+2; UDAHUTJVVAQSQI-UHFFFAOYSA-P |
NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4c cc(cc4)C(N)=[NH2+])cc1; c1cc(ccc1COc2ccc 3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(= [NH2+])N; c1cc(ccc1/C(N)=[NH2+])COc2nc3c (cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N |
amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium |
| 20241 | BVX | 2 | C33 H36 N4 O6 | InChI=1S/C33H36N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h8,13-15,35H,2,7,9-12H 2,1,3-6H3,(H,36,43)(H,37, 42)(H,38,39)(H,40,41)/b26 -13?,27-14-,28-15-; OFLCQIQWTPZPJY-IRCLPSFSSA-N |
CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C( C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O) CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH]c (C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O )=O)C)c(CCC(O)=O)c2C; CCC\1=C(C(=O)N/C1= C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C=C4C( =C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C ; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C (\C=C4/NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C) c(CCC(O)=O)c2C |
3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid; Biliverdine IX alpha, bound form |
| 20242 | BVY CHEMBL3968104 |
1 | C19 H24 F N5 O S | InChI=1S/C19H24FN5OS/c20- 14-6-4-5-13(9-14)10-25-11 -15(23-24-25)7-2-1-3-8-17 -18-16(12-27-17)21-19(26) 22-18/h4-6,9,11,16-18H,1- 3,7-8,10,12H2,(H2,21,22,2 6)/t16-,17-,18-/m0/s1; RJRZSEAZACQQJO-BZSNNMDCSA-N |
c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC (=O)N4; Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@ H]4NC(=O)N[C@H]34)nn2)c1; c1cc(cc(c1)F)C n2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC( =O)N4; Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC (=O)N[CH]34)nn2)c1; C2(NC1CSC(C1N2)CCCCC c4cn(Cc3cccc(c3)F)nn4)=O |
(3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| 20243 | BVZ | 1 | C21 H25 B N3 O5 S | InChI=1S/C21H25BN3O5S/c26 -22(27,28)20-7-2-1-5-18(2 0)16-24-11-4-12-25(14-13- 24)31(29,30)21-8-3-6-17-1 5-23-10-9-19(17)21/h1-3,5 -10,15,26-28H,4,11-14,16H 2/q-1; YYSAOPAIYRFUMM-UHFFFAOYSA-N |
[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc 4c3ccnc4)(O)(O)O; O[B-](O)(O)c1ccccc1CN2 CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide |
| 20244 | BW0 | 2 | C20 H27 N3 O13 P2 | InChI=1S/C20H27N3O13P2/c1 -22-15(21-34-9-12-3-5-13( 6-4-12)19(26)33-2)7-8-23( 20(22)27)18-17(25)16(24)1 4(36-18)10-35-38(31,32)11 -37(28,29)30/h3-8,14,16-1 8,24-25H,9-11H2,1-2H3,(H, 31,32)(H2,28,29,30)/b21-1 5+/t14-,16-,17-,18-/m1/s1; DUDOUSZQLIRFAY-WOXOIZPKSA-N |
CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C (C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O; COC(=O )c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O )C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1 ; COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H ](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H ]3O)C(=O)N\2C)cc1; CN1/C(=N/OCc2ccc(cc2) C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([ C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| 20245 | BW1 | 1 | C23 H22 N4 O | InChI=1S/C23H22N4O/c24-18 -8-9-20-21(12-18)26-22(17 -4-2-1-3-5-17)27-23(20)25 -13-19-11-16(14-28-19)10- 15-6-7-15/h1-5,8-9,11-12, 14-15H,6-7,10,13,24H2,(H, 25,26,27); HXYMFZXSIIYFTR-UHFFFAOYSA-N |
c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cc(co4)CC 5CC5)N; Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc 2c1)c5ccccc5 |
~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine |
| 20246 | BW2 CHEMBL1231520 |
4 | C20 H19 N5 O8 S | InChI=1S/C20H19N5O8S/c21- 20-23-14-6-3-11(9-13(14)1 8(29)24-20)25-34(32,33)12 -4-1-10(2-5-12)17(28)22-1 5(19(30)31)7-8-16(26)27/h 1-6,9,15,25H,7-8H2,(H,22, 28)(H,26,27)(H,30,31)(H3, 21,23,24,29); ILTMHHAQXFNQFZ-UHFFFAOYSA-N |
NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC (CCC(O)=O)C(O)=O)cc2C(=O)N1; c1cc(ccc1C( =O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c( c2)C(=O)NC(=N3)N; c1cc(ccc1C(=O)N[C@@H]( CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(= O)NC(=N3)N; O=C(O)C(NC(=O)c1ccc(cc1)S(=O )(=O)Nc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O |
N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID; BW2315U89UC |
| 20247 | BW3 CHEMBL2059297 ZINC000013518823 |
1 | C8 H16 O6 | InChI=1S/C8H16O6/c1-2-13- 8-7(12)6(11)5(10)4(3-9)14 -8/h4-12H,2-3H2,1H3/t4-,5 -,6+,7-,8+/m1/s1; WYUFTYLVLQZQNH-CBQIKETKSA-N |
CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C O)O)O)O; CCOC1C(C(C(C(O1)CO)O)O)O; CCO[C H]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCO[C@ H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol; Ethyl alpha-D-glucopyranoside |
| 20248 | BW4 CHEMBL5274712 |
4 | C29 H37 Cl N6 O5 | InChI=1S/C29H37ClN6O5/c1- 17-25(24-18(2)34-41-19(24 )3)32-26(22-12-21(6-7-23( 22)30)40-14-20(37)13-31-4 )33-27(17)36-15-29(16-36) 8-10-35(11-9-29)28(38)39- 5/h6-7,12,20,31,37H,8-11, 13-16H2,1-5H3/t20-/m1/s1; OWCOTUVKROVONT-HXUWFJFHSA-N |
Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc (ccc4Cl)OCC(CNC)O)c5c(noc5C)C; c1(nc(c(c (n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3) C4)c5c(ccc(c5)OCC(O)CNC)Cl; CNC[CH](O)CO c1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC )C3)c(C)c(n2)c5c(C)onc5C; Cc1c(nc(nc1N2C C3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@ H](CNC)O)c5c(noc5C)C; CNC[C@@H](O)COc1cc c(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3) c(C)c(n2)c5c(C)onc5C |
methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
| 20249 | BW5 | 0 | C13 H21 N O2 | InChI=1S/C13H21NO2/c14-11 (12(15)16)7-13-4-8-1-9(5- 13)3-10(2-8)6-13/h8-11H,1 -7,14H2,(H,15,16)/t8-,9+, 10-,11-,13-/m0/s1; ZAQXSMCYFQJRCQ-FBUUZDRASA-N |
C1C2CC3CC1CC(C2)(C3)C[C@@H](C(=O)O)N; C1 C2CC3CC1CC(C2)(C3)CC(C(=O)O)N; N[CH](CC1 2CC3CC(CC(C3)C1)C2)C(O)=O; N[C@@H](CC12C C3CC(CC(C3)C1)C2)C(O)=O |
(2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid |
| 20250 | BW6 | 1 | C17 H19 N3 O | InChI=1S/C17H19N3O/c1-11- 17(21)19(2)15-8-5-12(14-4 -3-9-18-14)10-16(15)20(11 )13-6-7-13/h3-5,8-11,13,1 8H,6-7H2,1-2H3/t11-/m1/s1; ZSPWREXVPNMKQP-LLVKDONJSA-N |
C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]cc c4; C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[ nH]ccc4; CC1C(=O)N(c2ccc(cc2N1C3CC3)c4cc c[nH]4)C; C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC 3)c4ccc[nH]4)C |
(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one |
| 20251 | BW7 | 4 | C22 H29 N5 O3 | InChI=1S/C22H29N5O3/c1-15 (2)27-22-19(13-24-27)21(2 6-6-8-29-9-7-26)11-20(25- 22)16-4-3-5-18(10-16)30-1 4-17(28)12-23/h3-5,10-11, 13,15,17,28H,6-9,12,14,23 H2,1-2H3/t17-/m1/s1; CPPUUUMUDLYZRX-QGZVFWFLSA-N |
CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN) c3)N4CCOCC4; CC(C)n1ncc2c(cc(nc12)c3cccc (OC[C@H](O)CN)c3)N4CCOCC4; CC(C)n1c2c(cn 1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4; C C(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H] (CN)O)N4CCOCC4; C1COCCN1c2cc(nc3c2cnn3C( C)C)c4cccc(c4)OCC(O)CN |
(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol |
| 20252 | BW8 CHEMBL4206212 |
2 | C22 H18 F2 N4 O5 S | InChI=1S/C22H18F2N4O5S/c1 -25-21(31)18-10-14(6-7-26 -18)33-13-3-4-17(15(23)9- 13)28-22(32)27-12-2-5-19( 16(24)8-12)34-11-20(29)30 /h2-10H,11H2,1H3,(H,25,31 )(H,29,30)(H2,27,28,32); LUCVAGIVDZCQRA-UHFFFAOYSA-N |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O )c(F)c3)c(F)c2)ccn1; CNC(=O)c1cc(ccn1)Oc 2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O |
2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid |
| 20253 | BW9 | 2 | C34 H32 Cr N4 O4 | InChI=1S/C34H34N4O4.Cr/c1 -7-21-17(3)25-13-26-19(5) 23(9-11-33(39)40)31(37-26 )16-32-24(10-12-34(41)42) 20(6)28(38-32)15-30-22(8- 2)18(4)27(36-30)14-29(21) 35-25;/h7-8,13-16H,1-2,9- 12H2,3-6H3,(H4,35,36,37,3 8,39,40,41,42);/q;+2/p-2/ b25-13-,26-13-,27-14-,28- 15-,29-14-,30-15-,31-16-, 32-16-;; QHVIRYFVPKUVCD-RGGAHWMASA-L |
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC 6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O )=O)C5=C2)C; Cc1c2n3c(c1C=C)C=C4C(=C(C5= [N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O )O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C; CC1=C( CCC(O)=O)C2=NC1=Cc3n4[Cr][N@@]5C(=CC6=NC (=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O) C5=C2)C |
Chromium Protoporphyrin IX |
| 20254 | BWA CHEMBL4206641 |
4 | C22 H18 N4 O3 | InChI=1S/C22H18N4O3/c27-2 0-18-5-1-2-6-19(18)21(28) 26(20)14-15-7-9-17(10-8-1 5)25-22(29)24-13-16-4-3-1 1-23-12-16/h1-12H,13-14H2 ,(H2,24,25,29); KKBVILNJYCRNQY-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O) NCc4cccnc4; O=C(NCc1cccnc1)Nc2ccc(CN3C(= O)c4ccccc4C3=O)cc2; c1(ccc(cc1)CN3C(=O)c 2ccccc2C3=O)NC(=O)NCc4cnccc4 |
N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea |
| 20255 | BWB | 0 | C8 H15 N O7 | InChI=1S/C8H15NO7/c9-3(7( 13)14)1-15-8-6(12)5(11)4( 10)2-16-8/h3-6,8,10-12H,1 -2,9H2,(H,13,14)/t3-,4?,5 ?,6?,8?/m0/s1; JZKWDGBUDUNWAP-SQYPTRDESA-N |
C1C(C(C(C(O1)OCC(C(=O)O)N)O)O)O; N[CH](C OC1OCC(O)C(O)C1O)C(O)=O; C1[C@H](C(C([C@ H](O1)OC[C@@H](C(=O)O)N)O)O)O; N[C@@H](C OC1OCC(O)C(O)C1O)C(O)=O |
(2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid |
| 20256 | BWC CHEMBL13608 ZINC000003989258 |
2 | C22 H25 F N4 O2 | InChI=1S/C22H25FN4O2/c1-1 3-19(12-17-16-11-15(23)5- 6-18(16)26-21(17)28)25-14 (2)20(13)22(29)24-7-10-27 -8-3-4-9-27/h5-6,11-12,25 H,3-4,7-10H2,1-2H3,(H,24, 29)(H,26,28)/b17-12-; SRSGVKWWVXWSJT-ATVHPVEESA-N |
Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C( =O)NCCN4CCCC4; Cc1c([nH]c(c1C(=O)NCCN2CC CC2)C)/C=C\3/c4cc(ccc4NC3=O)F; Cc1[nH]c( \C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN 4CCCC4; Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C =C3c4cc(ccc4NC3=O)F |
5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide |
| 20257 | BWD CHEMBL333964 DB04000 |
7 | C7 H8 Br N3 O4 | InChI=1S/C7H8BrN3O4/c8-3- 1-11(2-4(9)6(13)14)7(15)1 0-5(3)12/h1,4H,2,9H2,(H,1 3,14)(H,10,12,15)/t4-/m0/ s1; AEKIJKSVXKWGRJ-BYPYZUCNSA-N |
N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O; N[C@@ H](CN1C=C(Br)C(=O)NC1=O)C(O)=O; C1=C(C(= O)NC(=O)N1CC(C(=O)O)N)Br; C1=C(C(=O)NC(= O)N1C[C@@H](C(=O)O)N)Br; O=C(O)C(N)CN1C= C(Br)C(=O)NC1=O |
2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; BROMO-WILLARDIINE |
| 20258 | BWE CHEMBL4868619 |
1 | C24 H22 F N3 O5 S2 | InChI=1S/C24H22FN3O5S2/c1 -4-35(31,32)18-7-5-16(6-8 -18)22(27-14(2)29)24(30)2 8-21-11-17(13-34-21)19-9- 15(12-26)10-20(25)23(19)3 3-3/h5-11,13,22H,4H2,1-3H 3,(H,27,29)(H,28,30)/t22- /m1/s1; YOJMBDUWFJVSKK-JOCHJYFZSA-N |
CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C( =O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N; CCS(=O) (=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc( cc(c3OC)F)C#N)NC(=O)C; CCS(=O)(=O)c1ccc( cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N) NC(=O)C; CC[S](=O)(=O)c1ccc(cc1)[CH](NC( C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N |
(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
| 20259 | BWF | 2 | C8 H11 N O5 | InChI=1S/C8H11NO5/c10-6(4 -7(11)12)5-2-1-3-9(5)8(13 )14/h4-5,10H,1-3H2,(H,11, 12)(H,13,14)/b6-4-/t5-/m0 /s1; ROSCYVZNGZEOEY-YIWIKUPCSA-N |
C1CC(N(C1)C(=O)O)C(=CC(=O)O)O; OC(=O)C=C (O)[CH]1CCCN1C(O)=O; C1C[C@H](N(C1)C(=O) O)/C(=C/C(=O)O)/O; OC(=O)\C=C(O)\[C@@H]1 CCCN1C(O)=O |
(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
| 20260 | BWG CHEMBL2398599 |
3 | C11 H16 N2 O6 S | InChI=1S/C11H18N2O6S/c1-4 (15)6-2-12-11(20-6)13-10- 9(18)8(17)7(16)5(3-14)19- 10/h2,4-5,7-10,14-18H,3H2 ,1H3,(H,12,13)/t4-,5-,7-, 8+,9+,10+/m1/s1; VVRCICGIWCXPFT-ZMLRDBKSSA-N |
CC(=O)c1cnc(s1)N[C@@H]2[C@H]([C@H]([C@@H ]([C@H](O2)CO)O)O)O; CC(=O)c1sc(N[CH]2O[ CH](CO)[CH](O)[CH](O)[CH]2O)nc1; CC(=O)c 1sc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C @@H]2O)nc1; O1C(CO)C(O)C(O)C(O)C1Nc2ncc( s2)C(O)C; CC(=O)c1cnc(s1)NC2C(C(C(C(O2)C O)O)O)O |
N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine; N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannosylamine; N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-D-mannosylamine; N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-mannosylamine |
| 20261 | BWH CHEMBL5281137 |
4 | C44 H38 N6 O12 | InChI=1S/C44H38N6O12/c1-2 3(22-24-4-14-29(51)15-5-2 4)39(54)46-27-10-6-26(7-1 1-27)41(56)50-34(20-21-45 )43(58)47-28-12-8-25(9-13 -28)40(55)48-32-18-16-30( 35(52)37(32)61-2)42(57)49 -33-19-17-31(44(59)60)36( 53)38(33)62-3/h4-19,22,34 ,51-53H,20H2,1-3H3,(H,46, 54)(H,47,58)(H,48,55)(H,4 9,57)(H,50,56)(H,59,60)/b 23-22+/t34-/m0/s1; NZSWNNDHPOTJNH-VEJILBAHSA-N |
COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC (=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C /c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O; CC (=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(C C#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O )C(=O)Nc5ccc(c(c5OC)O)C(=O)O; COc1c(O)c( ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](C C#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5) cc4)cc3)c(OC)c2O)C(O)=O; C/C(=C\c1ccc(cc 1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C (=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O )Nc5ccc(c(c5OC)O)C(=O)O |
albicidin |
| 20262 | BWI | 1 | C21 H22 N6 O | InChI=1S/C21H22N6O/c1-14- 18(12-24-27(14)16-5-9-28- 10-6-16)25-20-23-11-15-3- 2-4-17(19(15)26-20)21(13- 22)7-8-21/h2-4,11-12,16H, 5-10H2,1H3,(H,23,25,26); NSRPXCKUNCQCDO-UHFFFAOYSA-N |
Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5C COCC5; N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn( C2CCOCC2)c1C; Cc1c(cnn1C2CCOCC2)Nc3ncc4c ccc(c4n3)C5(CC5)C#N |
1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile |
| 20263 | BWJ CHEMBL55518 |
1 | C7 H9 Cl2 N O6 P2 | InChI=1S/C7H9Cl2NO6P2/c8- 4-1-5(9)3-6(2-4)10-7(17(1 1,12)13)18(14,15)16/h1-3, 7,10H,(H2,11,12,13)(H2,14 ,15,16); ALPQLQJFTUXTFT-UHFFFAOYSA-N |
O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O) =O; c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1 Cl; c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O )O |
{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid) |
| 20264 | BWK | 1 | C4 H10 N6 O | InChI=1S/C4H8N6O/c1-10-3( 7-8-9-10)2-4(11)6-5/h2,5H 2,1H3,(H,6,11)/p+2; MVCFGOJWEMLOIP-UHFFFAOYSA-P |
Cn1nn[nH+]c1CC(=O)N[NH3+]; Cn1c([nH+]nn1 )CC(=O)N[NH3+] |
[2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium |
| 20265 | BWL | 1 | C28 H34 F3 N3 O4 | InChI=1S/C28H34F3N3O4/c1- 3-32(4-2)16-17-33(26(36)1 8-25(35)24-6-5-15-34(24)2 7(37)38)19-20-7-9-21(10-8 -20)22-11-13-23(14-12-22) 28(29,30)31/h7-14,18,24,3 5H,3-6,15-17,19H2,1-2H3,( H,37,38)/b25-18-/t24-/m0/ s1; GTFYUFYLBSPPRI-BUFPPZMGSA-N |
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F )C(=O)C=C(C3CCCN3C(=O)O)O; CCN(CC)CCN(Cc 1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)/C=C(/[ C@@H]3CCCN3C(=O)O)\O; CCN(CC)CCN(Cc1ccc( cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3C CCN3C(O)=O; CCN(CC)CCN(Cc1ccc(cc1)c2ccc( cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C( O)=O |
(2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
| 20266 | BWM CHEMBL4576037 |
1 | C13 H16 N4 O | InChI=1S/C13H16N4O/c1-9-1 5-16-10(2)17(9)13-7-5-4-6 -12(13)8-14-11(3)18/h4-7H ,8H2,1-3H3,(H,14,18); FLTCDBPTYKZRMD-UHFFFAOYSA-N |
CC(=O)NCc1ccccc1n2c(C)nnc2C; c2c(c(n1c(n nc1C)C)ccc2)CNC(=O)C; Cc1nnc(n1c2ccccc2C NC(=O)C)C |
N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide |
| 20267 | BWO | 2 | C30 H35 F6 N3 O5 | InChI=1S/C30H35F6N3O5/c1- 3-37(4-2)14-15-38(27(41)1 7-25(40)24-6-5-13-39(24)2 8(42)43)18-20-7-9-21(10-8 -20)23-12-11-22(30(34,35) 36)16-26(23)44-19-29(31,3 2)33/h7-12,16-17,24,40H,3 -6,13-15,18-19H2,1-2H3,(H ,42,43)/b25-17+/t24-/m0/s 1; MYCHXHCCMGJMEM-IOCYEQIYSA-N |
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F) F)C(F)(F)F)C(=O)C=C(C3CCCN3C(=O)O)O; CCN (CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C (F)(F)F)C(=O)/C=C(\[C@@H]3CCCN3C(=O)O)/O ; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)( F)F)C(F)(F)F)C(=O)\C=C(O)/[C@@H]3CCCN3C( O)=O; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC (F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C( O)=O |
(2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
| 20268 | BWP DB07501 ZINC000003581433 |
1 | C21 H24 Br N5 O2 | InChI=1S/C21H24BrN5O2/c1- 27(2)13-17(28)14-29-18-10 -8-16(9-11-18)25-21-23-12 -19(22)20(26-21)24-15-6-4 -3-5-7-15/h3-12,17,28H,13 -14H2,1-2H3,(H2,23,24,25, 26)/t17-/m0/s1; MEIJADBULOETOV-KRWDZBQOSA-N |
CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccc cc3)n2)cc1; Brc1cnc(nc1Nc2ccccc2)Nc3ccc( OCC(O)CN(C)C)cc3; CN(C)CC(COc1ccc(cc1)Nc 2ncc(c(n2)Nc3ccccc3)Br)O; CN(C)C[C@@H](C Oc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O; C N(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc 3)n2)cc1 |
(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL |
| 20269 | BWQ | 16 | C30 H41 N3 O5 | InChI=1S/C30H41N3O5/c1-17 (2)14-24-27-21(20-11-10-1 9(15-23(20)31-27)37-18-8- 6-7-9-18)16-25-28(35)32-2 2(29(36)33(24)25)12-13-26 (34)38-30(3,4)5/h10-11,15 ,17-18,22,24-25,31H,6-9,1 2-14,16H2,1-5H3,(H,32,35) /t22-,24-,25-/m0/s1; MVNIRJAHJUCHLD-HVCNVCAESA-N |
CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5 )ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O; CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4 )C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C )(C)C; CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4 cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC (C)(C)C)C2=O; CC(C)CC1c2c(c3ccc(cc3[nH]2 )OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C) (C)C |
~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate |
| 20270 | BWR CHEMBL2431997 ZINC000096933955 |
2 | C20 H23 N5 O2 S | InChI=1S/C20H23N5O2S/c21- 15-5-7-25(8-6-15)10-14-3- 1-13(2-4-14)9-22-18(26)16 -11-28-20-17(16)19(27)23- 12-24-20/h1-4,11-12,15H,5 -10,21H2,(H,22,26)(H,23,2 4,27); ONQHIHGODGGUGU-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CC C(CC4)N; NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4 N=CNC(=O)c34)cc2 |
~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide |
| 20271 | BWS | 4 | C10 H17 N3 O6 | InChI=1S/C10H17N3O6/c1-5( 9(17)12-4-8(15)16)13-7(14 )3-2-6(11)10(18)19/h5-6H, 2-4,11H2,1H3,(H,12,17)(H, 13,14)(H,15,16)(H,18,19)/ t5-,6-/m0/s1; RPVCUZZJCXVVDW-WDSKDSINSA-N |
NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O; C[C H](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O; C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O )=O; C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H ](C(=O)O)N; CC(C(=O)NCC(=O)O)NC(=O)CCC(C (=O)O)N |
L-gamma-glutamyl-L-alanylglycine |
| 20272 | BWT | 1 | C8 H9 N6 O | InChI=1S/C8H8N6O/c9-10-8( 15)6-3-1-5(2-4-6)7-11-13- 14-12-7/h1-4H,9H2,(H,10,1 5)(H,11,12,13,14)/p+1; CCKNKILAFRZWPA-UHFFFAOYSA-O |
[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2; c1cc(c cc1c2n[nH]nn2)C(=O)N[NH3+] |
[[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium |
| 20273 | BWU | 9 | C44 H28 Co N4 | InChI=1S/C44H28N4.Co/c1-5 -13-29(14-6-1)41-37-25-21 -33(45-37)34-23-27-39(47- 34)43(31-17-9-3-10-18-31) 44(32-19-11-4-12-20-32)40 -28-24-36(48-40)35-22-26- 38(46-35)42(41)30-15-7-2- 8-16-30;/h1-28H;/q-2;+2/b 34-33-,36-35-,41-37-,42-3 8-,42-41-,43-39-,44-40-,4 4-43-;; PWICVPBSZDUOSZ-LIDSSYNJSA-N |
c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7 C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c 1ccccc1)C=C3)c1ccccc1; [Co]1n2c3ccc2C(=C (c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C 8C=CC3=N8)c9ccccc9)[N]16)C=C5)c%10ccccc% 10; [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6 C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9) [N@]16)C=C5)c%10ccccc%10 |
Tetraphenylporphycene contating cobalt; Co-9,10,19,20-Tetraphenylporphycene |
| 20274 | BWV ZINC000027644247 |
0 | C10 H22 N4 O2 | InChI=1S/C10H22N4O2/c1-2- 3-6-13-10(12)14-7-4-5-8(1 1)9(15)16/h8H,2-7,11H2,1H 3,(H,15,16)(H3,12,13,14)/ t8-/m0/s1; YITCPSLTHIGDAI-QMMMGPOBSA-N |
CCCCNC(=N)NCCC[C@H](N)C(O)=O; CCCCNC(=N) NCCCC(C(=O)O)N; NC(C(O)=O)CCCN/C(NCCCC)= N; [H]/N=C(/NCCCC)\NCCC[C@@H](C(=O)O)N; CCCCNC(=N)NCCC[CH](N)C(O)=O |
N~5~-(N-butylcarbamimidoyl)-L-ornithine |
| 20275 | BWW CHEMBL5285350 |
1 | C19 H14 F N O6 S | InChI=1S/C19H14FNO6S/c20- 12-4-7-17(22)16(9-12)11-2 -1-3-14(8-11)28(26,27)21- 13-5-6-15(19(24)25)18(23) 10-13/h1-10,21-23H,(H,24, 25); DDVUKRHRMBDQTD-UHFFFAOYSA-N |
OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F )ccc3O)cc1O; c1cc(cc(c1)S(=O)(=O)Nc2ccc( c(c2)O)C(=O)O)c3cc(ccc3O)F |
4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid |
| 20276 | BWX | 2 | C22 H27 N O3 | InChI=1S/C22H27NO3/c1-15( 2)13-18-9-11-19(12-10-18) 16(3)21(24)23-20(22(25)26 )14-17-7-5-4-6-8-17/h4-12 ,15-16,20H,13-14H2,1-3H3, (H,23,24)(H,25,26)/t16-,2 0-/m0/s1; DLGZLSXGUQFDHQ-JXFKEZNVSA-N |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2 ccccc2)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O) NC(Cc2ccccc2)C(=O)O; CC(C)Cc1ccc(cc1)[CH ](C)C(=O)N[CH](Cc2ccccc2)C(O)=O; C[C@@H] (c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2 )C(=O)O |
(2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid; N-(S)-Ibuprofenoyl-L-Phenylalanine |
| 20277 | BWY CHEMBL4175041 |
1 | C25 H34 N6 O2 S | InChI=1S/C25H34N6O2S/c1-1 7(2)31-24(26-16-27-31)21- 15-29-12-13-33-22-7-6-19( 14-20(22)23(29)28-21)34(3 2)18-8-10-30(11-9-18)25(3 ,4)5/h6-7,14-18H,8-13H2,1 -5H3/t34-/m0/s1; HUAOHTKULCUTBL-UMSFTDKQSA-N |
CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S (=O)C5CCN(CC5)C(C)(C)C; CC(C)n1ncnc1c2cn 3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)( C)C; c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2) C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C; CC(C)n1n cnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN (CC5)C(C)(C)C |
10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine |
| 20278 | BWZ | 1 | C8 H9 N6 O | InChI=1S/C8H8N6O/c9-10-8( 15)6-3-1-2-5(4-6)7-11-13- 14-12-7/h1-4H,9H2,(H,10,1 5)(H,11,12,13,14)/p+1; TVSYEZIXGSKLBM-UHFFFAOYSA-O |
[NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2; c1cc(c c(c1)C(=O)N[NH3+])c2n[nH]nn2 |
[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium |
| 20279 | BX0 CHEMBL4082171 ZINC000095911954 |
0 | C15 H20 O3 | InChI=1S/C15H20O3/c1-8-4- 5-13(16)15(3)7-12-10(6-11 (8)15)9(2)14(17)18-12/h6, 8,10,12-13,16H,2,4-5,7H2, 1,3H3/t8-,10+,12+,13+,15+ /m0/s1; FRNIMDDQCZHAFA-SCFTVSGOSA-N |
C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2 )OC(=O)C3=C)C)O; C[C@H]1CC[C@@H](O)[C@]2 (C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12; CC1CCC (C2(C1=CC3C(C2)OC(=O)C3=C)C)O; C[CH]1CC[ CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12 |
(3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one; 1beta-Hydroxyalantolactone |
| 20280 | BX1 CHEMBL1231522 ZINC000058660889 |
1 | C19 H24 N4 O5 | InChI=1S/C19H24N4O5/c1-26 -14-8-12(9-15(27-2)16(14) 28-3)13-10-21-17(20)18(22 -13)23-6-4-11(5-7-23)19(2 4)25/h8-11H,4-7H2,1-3H3,( H2,20,21)(H,24,25); FFHSQDAETWTILU-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)c2cnc(c(n2)N3CCC(CC3)C (=O)O)N; COc1cc(cc(OC)c1OC)c2cnc(N)c(n2) N3CCC(CC3)C(O)=O; O=C(O)C3CCN(c2nc(c1cc( OC)c(OC)c(OC)c1)cnc2N)CC3 |
1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid |
| 20281 | BX2 CHEMBL590730 ZINC000038798476 |
1 | C23 H24 N6 O | InChI=1S/C23H24N6O/c1-4-1 9-10-18(11-20(5-2)27-19)2 3(21(30)29(3)22(24)28-23) 17-8-6-7-15(9-17)16-12-25 -14-26-13-16/h6-14H,4-5H2 ,1-3H3,(H2,24,28)/t23-/m0 /s1; QQPRKWVAAAEILV-QHCPKHFHSA-N |
CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3 cccc(c3)c4cncnc4; O=C2N(C(=NC2(c1cc(nc(c 1)CC)CC)c4cccc(c3cncnc3)c4)N)C; CCc1cc(c c(n1)CC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4 cncnc4; CCc1cc(cc(n1)CC)[C@]2(C(=O)N(C(= N2)N)C)c3cccc(c3)c4cncnc4; CCc1cc(cc(CC) n1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc 4 |
(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one |
| 20282 | BX3 | 3 | C27 H30 N4 O3 | InChI=1S/C27H30N4O3/c1-17 (28)31-12-10-24(11-13-31) 34-23-8-6-20(7-9-23)25(27 (32)33)15-18-2-3-19-4-5-2 1(26(29)30)16-22(19)14-18 /h2-9,14,16,24-25,28H,10- 13,15H2,1H3,(H3,29,30)(H, 32,33)/b28-17+/t25-/m0/s1; FZLDAJVXFYWRCX-ISAGNRBTSA-N |
CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4 ccc(cc4c3)C(=N)N)C(=O)O; CC(=N)N1CCC(CC1 )Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)= N)C(O)=O; O=C(O)C(c2ccc(OC1CCN(C(=[N@H]) C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4; C C(=N)N1CCC(CC1)Oc2ccc(cc2)C(Cc3ccc4ccc(c c4c3)C(=N)N)C(=O)O; CC(=N)N1CCC(CC1)Oc2c cc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O) =O |
(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID; BX5633 |
| 20283 | BX4 CHEMBL3763967 ZINC000263620270 |
2 | C12 H12 N2 O2 S | InChI=1S/C12H12N2O2S/c13- 11-3-1-2-10(8-11)9-4-6-12 (7-5-9)17(14,15)16/h1-8H, 13H2,(H2,14,15,16); BJLAHYUZLVYPAA-UHFFFAOYSA-N |
c1cc(cc(c1)N)c2ccc(cc2)S(=O)(=O)N; Nc1cc cc(c1)c2ccc(cc2)[S](N)(=O)=O; S(=O)(N)(= O)c1ccc(cc1)c2cccc(c2)N |
3'-aminobiphenyl-4-sulfonamide |
| 20284 | BX5 | 1 | C5 H11 N6 O | InChI=1S/C5H10N6O/c6-7-5( 12)3-1-2-4-8-10-11-9-4/h1 -3,6H2,(H,7,12)(H,8,9,10, 11)/p+1; YTERMGVQHHKOIZ-UHFFFAOYSA-O |
[NH3+]NC(=O)CCCc1n[nH]nn1; C(Cc1n[nH]nn1 )CC(=O)N[NH3+] |
[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium |
| 20285 | BX6 CHEMBL4454286 |
5 | C12 H18 B N O3 S | InChI=1S/C12H18BNO3S/c1-9 (8-18)12(15)14-11(13(16)1 7)7-10-5-3-2-4-6-10/h2-6, 9,11,16-18H,7-8H2,1H3,(H, 14,15)/t9-,11+/m1/s1; FYDJFEUAPCQUQY-KOLCDFICSA-N |
B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O; C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O; B( C(Cc1ccccc1)NC(=O)C(C)CS)(O)O; C[C@H](CS )C(=O)N[C@@H](Cc1ccccc1)B(O)O |
[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid |
| 20286 | BX7 CHEMBL577784 ZINC000003986669 |
15 | C23 H26 I N7 O2 S | InChI=1S/C23H26IN7O2S/c24 -18-15-27-22(30-20(18)25- 9-5-10-26-21(32)19-8-4-13 -34-19)28-16-6-3-7-17(14- 16)29-23(33)31-11-1-2-12- 31/h3-4,6-8,13-15H,1-2,5, 9-12H2,(H,26,32)(H,29,33) (H2,25,27,28,30); VAVXGGRQQJZYBL-UHFFFAOYSA-N |
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCN C(=O)c4sccc4; O=C(NCCCNc1nc(ncc1I)Nc3ccc c(NC(=O)N2CCCC2)c3)c4sccc4; c1cc(cc(c1)N C(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4ccc s4)I |
N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide |
| 20287 | BX9 CHEMBL4453017 |
5 | C11 H15 B F N O3 S | InChI=1S/C11H15BFNO3S/c1- 7(6-18)11(15)14-10(12(16) 17)8-2-4-9(13)5-3-8/h2-5, 7,10,16-18H,6H2,1H3,(H,14 ,15)/t7-,10+/m1/s1; CDDJMEDWZMPIRW-XCBNKYQSSA-N |
C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1; B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O; B([C @H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O; C [CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1 |
[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid |
| 20288 | BXA CHEMBL60851 DB02198 ZINC000003860231 |
19 | C2 H3 Br O2 | InChI=1S/C2H3BrO2/c3-1-2( 4)5/h1H2,(H,4,5); KDPAWGWELVVRCH-UHFFFAOYSA-N |
OC(=O)CBr; C(C(=O)O)Br; BrCC(=O)O | bromoacetic acid |
| 20289 | BXB CHEMBL465952 ZINC000000355432 |
16 | C15 H11 Cl2 N O3 | InChI=1S/C15H11Cl2NO3/c16 -10-2-1-3-11(17)14(10)15( 19)18-7-9-4-5-12-13(6-9)2 1-8-20-12/h1-6H,7-8H2,(H, 18,19); NMKJFZCBCIUYHI-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl ; Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2 |
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide |
| 20290 | BXC ZINC000058632835 |
0 | C25 H50 O5 | InChI=1S/C25H50O5/c1-18(2 )9-6-10-19(3)11-7-12-20(4 )13-8-14-21(5)15-16-29-25 -24(28)23(27)22(26)17-30- 25/h18-28H,6-17H2,1-5H3/t 19-,20-,21-,22-,23-,24-,2 5+/m1/s1; ZSTFWXWLAGSUTP-RJQIIPCNSA-N |
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC1C(C(C(CO1 )O)O)O; C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C @@H](C)CCO[C@@H]1[C@@H]([C@@H]([C@@H](CO 1)O)O)O; CC(C)CCC[C@@H](C)CCC[C@@H](C)CC C[C@@H](C)CCO[C@H]1OC[C@@H](O)[C@@H](O)[ C@H]1O; O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C 1OCC(O)C(O)C1O; CC(C)CCC[CH](C)CCC[CH](C )CCC[CH](C)CCO[CH]1OC[CH](O)[CH](O)[CH]1 O |
(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside |
| 20291 | BXD CHEMBL2048051 ZINC000084669160 |
4 | C28 H38 F4 N2 O5 S | InChI=1S/C28H38F4N2O5S/c1 -5-38-14-24(28(30,31)32)3 9-23-12-18(11-21(29)25(23 )33)9-19-15-40(36,37)16-2 2(26(19)35)34-13-17-7-6-8 -20(10-17)27(2,3)4/h6-8,1 0-12,19,22,24,26,34-35H,5 ,9,13-16,33H2,1-4H3/t19-, 22+,24-,26+/m1/s1; UJZFSYZNJMWXJO-NJONLQHESA-N |
CCOCC(C(F)(F)F)Oc1cc(cc(c1N)F)CC2CS(=O)( =O)CC(C2O)NCc3cccc(c3)C(C)(C)C; CCOC[C@H ](C(F)(F)F)Oc1cc(cc(c1N)F)C[C@@H]2CS(=O) (=O)C[C@@H]([C@H]2O)NCc3cccc(c3)C(C)(C)C ; O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C) C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COCC)c3; CC OC[CH](Oc1cc(C[CH]2C[S](=O)(=O)C[CH](NCc 3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F )F; CCOC[C@@H](Oc1cc(C[C@@H]2C[S](=O)(=O )C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc( F)c1N)C(F)(F)F |
(3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| 20292 | BXE | 1 | C4 H9 N6 O | InChI=1S/C4H8N6O/c5-6-4(1 1)2-1-3-7-9-10-8-3/h1-2,5 H2,(H,6,11)(H,7,8,9,10)/p +1; YTOFZWXGVLOWNC-UHFFFAOYSA-O |
C(CC(=O)N[NH3+])c1n[nH]nn1; [NH3+]NC(=O) CCc1n[nH]nn1 |
[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium |
| 20293 | BXF | 2 | C5 H9 F O4 | InChI=1S/C5H9FO4/c6-3-4(8 )2(7)1-10-5(3)9/h2-5,7-9H ,1H2/t2-,3-,4+,5-/m1/s1; YVMHSZGJGHRGOD-SQOUGZDYSA-N |
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O; O[C@@H]1CO[C@@H](O)[C@H](F)[C@H]1O; O[CH ]1CO[CH](O)[CH](F)[CH]1O; C1C(C(C(C(O1)O )F)O)O; FC1C(O)C(O)COC1O |
2-deoxy-2-fluoro-beta-D-xylopyranose; 2-deoxy-2-fluoro-beta-D-xylose; 2-deoxy-2-fluoro-D-xylose; 2-deoxy-2-fluoro-xylose |
| 20294 | BXG CHEMBL5176512 |
2 | C17 H12 Cl N3 O4 | InChI=1S/C17H12ClN3O4/c1- 25-11-3-5-15-13(9-11)16(6 -7-19-15)20-17(22)12-8-10 (21(23)24)2-4-14(12)18/h2 -9H,1H3,(H,19,20,22); CVTZAGCRUDYUGB-UHFFFAOYSA-N |
COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-] )=O)c2c1; c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc 2ccnc3c2cc(cc3)OC)=O; COc1ccc2c(c1)c(ccn 2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-] |
2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide |
| 20295 | BXH CHEMBL1528738 ZINC000004218258 |
2 | C5 H8 N4 O2 | InChI=1S/C5H8N4O2/c1-2-11 -5(10)3-4-6-8-9-7-4/h2-3H 2,1H3,(H,6,7,8,9); NAOHMNNTUFFTBF-UHFFFAOYSA-N |
CCOC(=O)Cc1n[nH]nn1 | ethyl 2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoate |
| 20296 | BXI CHEMBL5073571 |
1 | C23 H28 Cl2 N6 O2 | InChI=1S/C23H28Cl2N6O2/c1 -23(2,32)13-31-21(25)20(1 0-27-31)29-22-26-9-15-7-1 8(24)17(8-19(15)28-22)14- 3-5-30(6-4-14)16-11-33-12 -16/h7-10,14,16,32H,3-6,1 1-13H2,1-2H3,(H,26,28,29); MYRFCAOJVUFSNI-UHFFFAOYSA-N |
CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CC N(CC4)C5COC5)c1Cl; CC(C)(Cn1c(c(cn1)Nc2n cc3cc(c(cc3n2)C4CCN(CC4)C5COC5)Cl)Cl)O; CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4 )c(Cl)cc3cn2)c1Cl |
1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol |
| 20297 | BXJ | 1 | C34 H37 N7 O4 | InChI=1S/C34H37N7O4/c1-22 -26(6-5-7-29(22)39-32(42) 23-8-11-25(12-9-23)40-14- 3-2-4-15-40)30-21-36-33(4 3)31(38-30)37-24-10-13-27 (28(35)20-24)34(44)41-16- 18-45-19-17-41/h5-13,20-2 1,30H,2-4,14-19,35H2,1H3, (H,37,38)(H,39,42); DCSDBJGDUKAXOF-UHFFFAOYSA-N |
Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4 C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC 6; Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C @@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6 CCOCC6; Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCC C3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6 CCOCC6; C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2 CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)= O)c(c6)N |
N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide |
| 20298 | BXK CHEMBL4473741 |
1 | C12 H19 N O8 | InChI=1S/C12H19NO8/c1-6(2 )5-7(10(16)17)13-12(20)21 -8(11(18)19)3-4-9(14)15/h 6-8H,3-5H2,1-2H3,(H,13,20 )(H,14,15)(H,16,17)(H,18, 19)/t7-,8+/m1/s1; WQDZXAWSGIQGKR-SFYZADRCSA-N |
CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O; CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O) C(O)=O; CC(C)C[C@H](C(=O)O)NC(=O)O[C@@H] (CCC(=O)O)C(=O)O; CC(C)C[C@@H](NC(=O)O[C @@H](CCC(O)=O)C(O)=O)C(O)=O |
(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid |
| 20299 | BXL ZINC000095920872 |
2 | C20 H23 N3 O2 | InChI=1S/C20H23N3O2/c21-1 7-12-8-9-13-18(17)23-20(2 5)15-7-2-1-6-14-19(24)22- 16-10-4-3-5-11-16/h1,3-6, 8-13H,2,7,14-15,21H2,(H,2 2,24)(H,23,25)/b6-1+; WWKBRKDVEBSJBW-LZCJLJQNSA-N |
c1ccc(cc1)NC(=O)CC=CCCCC(=O)Nc2ccccc2N; Nc1ccccc1NC(=O)CCCC=CCC(=O)Nc2ccccc2; Nc 1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2; c1 ccc(cc1)NC(=O)C/C=C/CCCC(=O)Nc2ccccc2N; O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2 |
(3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide |
| 20300 | BXM CHEMBL1973138 ZINC000063539615 |
1 | C34 H37 N5 O4 | InChI=1S/C34H37N5O4/c1-22 -27(7-6-8-28(22)37-31(40) 23-9-12-26(13-10-23)34(2, 3)4)25-19-29(33(42)38(5)2 1-25)36-30-14-11-24(20-35 -30)32(41)39-15-17-43-18- 16-39/h6-14,19-21H,15-18H 2,1-5H3,(H,35,36)(H,37,40 ); WHRCWROQSJHEBV-UHFFFAOYSA-N |
Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN (C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C; CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O )c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C; c4 (C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N( C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C |
4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide |
| 20301 | BXN CHEMBL4532268 |
3 | C23 H33 Cl2 N5 O2 S | InChI=1S/C23H33Cl2N5O2S/c 1-16-22(17(2)27(3)26-16)2 8(4)33(31,32)23-20(24)13- 18(14-21(23)25)7-5-9-29-1 1-12-30-10-6-8-19(30)15-2 9/h13-14,19H,5-12,15H2,1- 4H3/t19-/m1/s1; IMQPHOQRHBIWQQ-LJQANCHMSA-N |
Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3 CCN4CCC[CH]4C3)cc2Cl)c1C; Cc1c(c(n(n1)C) C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC C4C3)Cl; Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl )cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C; Cc1 c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)C CCN3CCN4CCC[C@@H]4C3)Cl |
4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide |
| 20302 | BXO ZINC000013514543 |
12 | C4 H9 N O | InChI=1S/C4H9NO/c1-2-3-4- 5-6/h4,6H,2-3H2,1H3/b5-4-; KGGVGTQEGGOZRN-PLNGDYQASA-N |
CCCC=NO; CCC\C=N/O; N(/O)=C/CCC | (1Z)-butanal oxime; n-Butyraldoxime |
| 20303 | BXP | 0 | C10 H18 O9 | InChI=1S/C10H18O9/c11-3-1 -18-10(8(15)5(3)12)19-4-2 -17-9(16)7(14)6(4)13/h3-1 6H,1-2H2/t3-,4-,5+,6+,7-, 8-,9-,10+/m1/s1; LGQKSQQRKHFMLI-SJYYZXOBSA-N |
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C O[C@H]([C@@H]([C@H]2O)O)O)O)O)O; O[CH]1C O[CH](O[CH]2CO[CH](O)[CH](O)[CH]2O)[CH]( O)[CH]1O; O[C@@H]1CO[C@@H](O[C@@H]2CO[C@ @H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O (C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O; C1C(C( C(C(O1)OC2COC(C(C2O)O)O)O)O)O |
4-O-beta-D-xylopyranosyl-beta-D-xylopyranose; XYLOBIOSE |
| 20304 | BXQ CHEMBL2047912 ZINC000084653847 |
1 | C26 H34 F4 N2 O4 S | InChI=1S/C26H34F4N2O4S/c1 -25(2,3)19-6-4-5-15(9-19) 12-32-21-14-37(35,36)13-1 8(24(21)34)8-16-7-17(23(3 1)20(27)10-16)11-22(33)26 (28,29)30/h4-7,9-10,18,21 -22,24,32-34H,8,11-14,31H 2,1-3H3/t18-,21+,22+,24+/ m1/s1; GCVKLIOGBJALOK-VPJOFFEXSA-N |
CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@ H]([C@@H]2O)Cc3cc(c(c(c3)F)N)C[C@@H](C(F )(F)F)O; CC(C)(C)c1cccc(CN[CH]2C[S](=O)( =O)C[CH](Cc3cc(F)c(N)c(C[CH](O)C(F)(F)F) c3)[CH]2O)c1; CC(C)(C)c1cccc(CN[C@H]2C[S ](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O) C(F)(F)F)c3)[C@@H]2O)c1; CC(C)(C)c1cccc( c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)F)N )CC(C(F)(F)F)O; O=S2(=O)CC(C(O)C(NCc1ccc c(c1)C(C)(C)C)C2)Cc3cc(c(N)c(F)c3)CC(O)C (F)(F)F |
(3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| 20305 | BXR ZINC000098208710 |
0 | C9 H10 Cl N5 | InChI=1S/C9H10ClN5/c10-8- 1-2-9(7(5-8)3-4-11)15-6-1 2-13-14-15/h1-2,5-6H,3-4, 11H2; VMVXFDLIHIAWEH-UHFFFAOYSA-N |
Clc1cc(c(cc1)n2nnnc2)CCN; NCCc1cc(Cl)ccc 1n2cnnn2; c1cc(c(cc1Cl)CCN)n2cnnn2 |
2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine |
| 20306 | BXS ZINC000100487028 |
1 | C12 H10 O6 | InChI=1S/C12H10O6/c13-8(6 -9(14)12(15)16)7-1-2-10-1 1(5-7)18-4-3-17-10/h1-2,5 -6,14H,3-4H2,(H,15,16)/b9 -6-; PXVGKLGOADHWIZ-TWGQIWQCSA-N |
c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2; c1cc2c(cc1C(=O)/C=C(/C(=O)O)\O)OCCO2; c 1cc2c(cc1C(=O)C=C(C(=O)O)O)OCCO2; OC(=O) \C(O)=C\C(=O)c1ccc2OCCOc2c1; OC(=O)C(O)= CC(=O)c1ccc2OCCOc2c1 |
(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid |
| 20307 | BXT | 0 | C7 H14 N2 O4 | InChI=1S/C7H14N2O4/c1-3-9 (2)7(12)13-4-5(8)6(10)11/ h5H,3-4,8H2,1-2H3,(H,10,1 1)/t5-/m0/s1; UYBASDIYBHKZCX-YFKPBYRVSA-N |
CCN(C)C(=O)OC[C@@H](C(=O)O)N; CCN(C)C(=O )OC[CH](N)C(O)=O; CCN(C)C(=O)OC[C@H](N)C (O)=O; CCN(C)C(=O)OCC(C(=O)O)N |
(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid |
| 20308 | BXU CHEMBL4545947 |
5 | C11 H15 B F N O3 S | InChI=1S/C11H15BFNO3S/c1- 7(6-18)11(15)14-10(12(16) 17)8-2-4-9(13)5-3-8/h2-5, 7,10,16-18H,6H2,1H3,(H,14 ,15)/t7-,10-/m1/s1; CDDJMEDWZMPIRW-GMSGAONNSA-N |
B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O; B([C@ @H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O; C [C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1; C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1 |
[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid |
| 20309 | BXV CHEMBL2397148 ZINC000102712860 |
1 | C21 H21 F3 N2 O5 | InChI=1S/C21H21F3N2O5/c22 -21(23,24)31-18-11-5-15(6 -12-18)26-20(29)25-14-3-9 -17(10-4-14)30-16-7-1-13( 2-8-16)19(27)28/h1-2,5-8, 11-12,14,17H,3-4,9-10H2,( H,27,28)(H2,25,26,29)/t14 -,17-; XDVFKCZZXOGEMN-CZIWCDLHSA-N |
c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc( cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)NC(NC2 CCC(CC2)Oc3ccc(cc3)C(O)=O)=O; OC(=O)c1cc c(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F) F)cc3)cc1; OC(=O)c1ccc(O[C@@H]2CC[C@H](C C2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1 |
4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid |
| 20310 | BXW ZINC000098208711 |
2 | C9 H7 N O3 S | InChI=1S/C9H7NO3S/c11-8-4 -14-7-3-5(9(12)13)1-2-6(7 )10-8/h1-3H,4H2,(H,10,11) (H,12,13); PMIQHWMFUZMWOX-UHFFFAOYSA-N |
OC(=O)c1ccc2NC(=O)CSc2c1; c1cc2c(cc1C(=O )O)SCC(=O)N2; O=C(O)c2ccc1c(SCC(=O)N1)c2 |
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid |
| 20311 | BXX ZINC000001530353 |
29 | C5 H10 O5 | InChI=1S/C5H10O5/c6-1-2-3 (7)4(8)5(9)10-2/h2-9H,1H2 /t2-,3-,4+,5-/m1/s1; HMFHBZSHGGEWLO-SQOUGZDYSA-N |
C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH ](O)[CH]1O; OC[C@H]1O[C@@H](O)[C@@H](O)[ C@@H]1O; C([C@@H]1[C@H]([C@@H]([C@@H](O1 )O)O)O)O; OC1C(OC(O)C1O)CO |
beta-D-arabinofuranose; beta-D-arabinose; D-arabinose; arabinose |
| 20312 | BXY DB01936 ZINC000003581471 |
57 | C5 H10 O5 | InChI=1S/C5H10O5/c6-1-2-3 (7)4(8)5(9)10-2/h2-9H,1H2 /t2-,3-,4+,5+/m1/s1; HMFHBZSHGGEWLO-MBMOQRBOSA-N |
C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O; OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O; C(C1 C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O) [CH]1O; OC1C(OC(O)C1O)CO |
alpha-D-arabinofuranose; alpha-D-arabinose; D-arabinose; arabinose |
| 20313 | BXZ CHEMBL361078 DB07502 ZINC000013583554 |
1 | C13 H8 Br N O4 | InChI=1S/C13H8BrNO4/c14-9 -4-8(10(17)5-11(9)18)13-7 -2-1-6(16)3-12(7)19-15-13 /h1-5,16-18H; LZACPHWPRDKUPK-UHFFFAOYSA-N |
Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1; c1cc2c (cc1O)onc2c3cc(c(cc3O)O)Br; Brc3cc(c2noc 1cc(O)ccc12)c(O)cc3O |
4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol |
| 20314 | BY0 CHEMBL4460127 |
2 | C14 H18 B N O4 S | InChI=1S/C14H18BNO4S/c1-9 (8-21)14(17)16-13(15(18)1 9)6-10-7-20-12-5-3-2-4-11 (10)12/h2-5,7,9,13,18-19, 21H,6,8H2,1H3,(H,16,17)/t 9-,13-/m1/s1; RHFFZKGRUWBIGC-NOZJJQNGSA-N |
C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O )O; B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H]( C)CS)(O)O; B(C(Cc1coc2c1cccc2)NC(=O)C(C) CS)(O)O; C[CH](CS)C(=O)N[CH](Cc1coc2cccc c12)B(O)O |
[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid |
| 20315 | BY1 CHEMBL403183 |
1 | C10 H9 N O2 S | InChI=1S/C10H9NO2S/c1-9-3 -5-10(6-4-9)14(12,13)8-2- 7-11/h2-6,8H,1H3; DOEWDSDBFRHVAP-UHFFFAOYSA-N |
Cc1ccc(cc1)S(=O)(=O)C=CC#N; Cc1ccc(cc1)[ S](=O)(=O)C=CC#N; Cc1ccc(cc1)S(=O)(=O)/C =C/C#N; Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N; O=S(=O)(\C=C\C#N)c1ccc(cc1)C |
3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile; BAY 11-7082 |
| 20316 | BY2 | 1 | C14 H22 N2 O3 | InChI=1S/C14H22N2O3/c1-6- 16(5)14(18)19-11-7-8-13(1 7)12(9-11)10(2)15(3)4/h7- 10,17H,6H2,1-5H3/t10-/m1/ s1; QLWZODGBJZFYGE-SNVBAGLBSA-N |
CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C; C CN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C; CCN(C)C(=O)Oc1ccc(c(c1)C(C)N(C)C)O; CCN( C)C(=O)Oc1ccc(c(c1)[C@@H](C)N(C)C)O |
[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate |
| 20317 | BY3 | 4 | C19 H19 Cl N3 O8 P | InChI=1S/C19H19ClN3O8P/c1 -10-16(24)12(11(7-21-10)9 -31-32(28,29)30)8-22-15(1 7(25)26)6-19(20)13-4-2-3- 5-14(13)23-18(19)27/h2-5, 7-8,15,24H,6,9H2,1H3,(H,2 3,27)(H,25,26)(H2,28,29,3 0)/b22-8+/t15-,19-/m0/s1; BXXCZCGSFDLCHB-ABVQHWRVSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2(c3cccc c3NC2=O)Cl)C(=O)O)O; Cc1ncc(CO[P](O)(O)= O)c(C=N[C@@H](C[C@@]2(Cl)C(=O)Nc3ccccc23 )C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)/C =N/C(C[C@@]2(c3ccccc3NC2=O)Cl)C(=O)O)O; O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c 2ccccc2NC1=O)C(=O)O; Cc1ncc(CO[P](O)(O)= O)c(C=N[CH](C[C]2(Cl)C(=O)Nc3ccccc23)C(O )=O)c1O |
(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine |
| 20318 | BY4 ZINC000100287409 |
1 | C9 H10 N2 O | InChI=1S/C9H10N2O/c1-5-3- 2-4-6-7(5)8(10)9(12)11-6/ h2-4,8H,10H2,1H3,(H,11,12 )/t8-/m1/s1; DXMQUOQQGLIRSR-MRVPVSSYSA-N |
Cc1cccc2NC(=O)[CH](N)c12; Cc1cccc2c1[C@H ](C(=O)N2)N; Cc1cccc2NC(=O)[C@H](N)c12; Cc1cccc2c1C(C(=O)N2)N |
(3R)-3-azanyl-4-methyl-1,3-dihydroindol-2-one |
| 20319 | BY5 CHEMBL4126465 |
1 | C9 H5 F3 O2 S | InChI=1S/C9H5F3O2S/c10-5- 1-2-6(11)8(12)4(5)3-7(15) 9(13)14/h1-3,15H,(H,13,14 )/b7-3-; AFXJYTIRLSCBCG-CLTKARDFSA-N |
c1cc(c(c(c1F)C=C(C(=O)O)S)F)F; c1cc(c(c( c1F)/C=C(/C(=O)O)\S)F)F; OC(=O)C(S)=Cc1c (F)ccc(F)c1F; OC(=O)\C(S)=C\c1c(F)ccc(F) c1F |
(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid |
| 20320 | BY6 CHEMBL1231529 DB12992 |
4 | C60 H96 N20 O21 S2 | InChI=1S/C60H96N20O21S2/c 1-25-38(77-51(80-49(25)64 )30(17-36(63)84)72-18-29( 62)50(65)90)55(94)79-40(4 6(31-19-69-24-73-31)99-59 -48(44(88)42(86)34(20-81) 98-59)100-58-45(89)47(101 -60(66)96)43(87)35(21-82) 97-58)56(95)74-27(3)41(85 )26(2)52(91)78-39(28(4)83 )54(93)71-16-9-37-75-33(2 3-102-37)57-76-32(22-103- 57)53(92)70-15-8-14-68-12 -6-5-11-67-13-7-10-61/h19 ,22-24,26-30,34-35,39-48, 58-59,67-68,72,81-83,85-8 9H,5-18,20-21,61-62H2,1-4 H3,(H2,63,84)(H2,65,90)(H 2,66,96)(H,69,73)(H,70,92 )(H,71,93)(H,74,95)(H,78, 91)(H,79,94)(H2,64,77,80) /t26-,27+,28+,29-,30-,34- ,35+,39-,40-,41-,42+,43+, 44-,45-,46-,47-,48-,58+,5 9-/m0/s1; FOUFFVYWFNBHHH-YNGSZULRSA-N |
Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O )NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC 4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C (C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(c s6)C(=O)NCCCNCCCCNCCCN)O; O=C(N)CC(NCC(C (=O)N)N)c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C) C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O )NCCCNCCCCNCCCN)cs3)C(O)C)C)C(OC5OC(CO)C (O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6nc nc6)C; Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@ H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn 2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO )O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4 )CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H ](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc (cs5)c6nc(cs6)C(=O)NCCCNCCCCNCCCN)O; C[C H](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC( =O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O )NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH ](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[C H](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5s cc(n5)c6scc(n6)C(=O)NCCCNCCCCNCCCN; C[C@ @H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H ](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@ H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@ H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[ C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C @@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc (n6)C(=O)NCCCNCCCCNCCCN |
[(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate; Bleomycin A6 |
| 20321 | BY7 CHEMBL4084484 |
4 | C20 H26 F3 N3 | InChI=1S/C20H26F3N3/c1-14 -9-18(25-19(24)10-14)7-6- 16-11-15(5-4-8-26(2)3)12- 17(13-16)20(21,22)23/h9-1 3H,4-8H2,1-3H3,(H2,24,25); CTKGSJUPWJLHAK-UHFFFAOYSA-N |
FC(F)(F)c1cc(CCCN(C)C)cc(c1)CCc2nc(N)cc( c2)C; CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c 1)C(F)(F)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2)C (F)(F)F)CCCN(C)C |
6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine |
| 20322 | BY8 CHEMBL4216809 |
2 | C23 H21 N O3 S | InChI=1S/C23H21NO3S/c1-13 -6-7-15(18-5-3-2-4-17(13) 18)10-16-11-20(25)24-19(2 3(26)27)12-28-22(24)21(16 )14-8-9-14/h2-7,11,14,19H ,8-10,12H2,1H3,(H,26,27)/ t19-/m0/s1; XQPUCYFOBBJYCO-IBGZPJMESA-N |
Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O )=O)c5ccccc15; Cc1ccc(CC2=CC(=O)N3[C@@H] (CSC3=C2C4CC4)C(O)=O)c5ccccc15; Cc1ccc(c 2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O )O; Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H]( CSC4=C3C5CC5)C(=O)O |
(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
| 20323 | BY9 CHEMBL3589062 ZINC000001539107 |
3 | C26 H21 N3 O7 | InChI=1S/C26H21N3O7/c30-9 -14-21(31)22(32)23(33)26( 36-14)29-13-8-4-2-6-11(13 )16-18-17(24(34)28-25(18) 35)15-10-5-1-3-7-12(10)27 -19(15)20(16)29/h1-8,14,2 1-23,26-27,30-33H,9H2,(H, 28,34,35)/t14-,21-,22+,23 -,26-/m1/s1; FAKJOUAYZNXZGV-QCUUGYDUSA-N |
c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)C 7C(C(C(C(O7)CO)O)O)O)C(=O)NC4=O; c1ccc2c (c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)[C@H]7[C @@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O )NC4=O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O) [C@@H]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c 7C(=O)NC(=O)c47; c1c7c(ccc1)c3c(c5c(c2C( =O)NC(c23)=O)c4ccccc4n5C6OC(C(C(C6O)O)O) CO)n7; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O )n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7C(=O)NC (=O)c47 |
12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione; rebeccamycin analogue |
| 20324 | BYA CHEMBL1231530 DB19858 ZINC000000012614 |
1 | C10 H11 N O3 | InChI=1S/C10H11NO3/c12-9( 13)6-7-11-10(14)8-4-2-1-3 -5-8/h1-5H,6-7H2,(H,11,14 )(H,12,13); CWXYHOHYCJXYFQ-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)NCCC(=O)O; OC(=O)CCNC(=O) c1ccccc1; O=C(NCCC(=O)O)c1ccccc1 |
N-(phenylcarbonyl)-beta-alanine |
| 20325 | BYB | 5 | C19 H18 F2 N6 O2 | InChI=1S/C19H18F2N6O2/c20 -10-5-11-15(26-27-16(11)2 2-6-10)18-23-7-12(21)17(2 5-18)24-14-9-3-1-8(2-4-9) 13(14)19(28)29/h5-9,13-14 H,1-4H2,(H,28,29)(H,22,26 ,27)(H,23,24,25)/t8-,9+,1 3-,14-/m0/s1; YCNZDZZTLLGBPM-WAYYCVMKSA-N |
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F )c4n[nH]c5ncc(F)cc45; c1c(cnc2c1c(n[nH]2 )c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O )O)F)F; c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC 4C5CCC(C4C(=O)O)CC5)F)F; OC(=O)[CH]1C2CC C(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc 45 |
(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
| 20326 | BYC ZINC000008551184 |
28 | C28 H40 N7 O17 P3 S | InChI=1S/C28H40N7O17P3S/c 1-28(2,22(38)25(39)31-9-8 -18(36)30-10-11-56-27(40) 16-6-4-3-5-7-16)13-49-55( 46,47)52-54(44,45)48-12-1 7-21(51-53(41,42)43)20(37 )26(50-17)35-15-34-19-23( 29)32-14-33-24(19)35/h3-7 ,14-15,17,20-22,26,37-38H ,8-13H2,1-2H3,(H,30,36)(H ,31,39)(H,44,45)(H,46,47) (H2,29,32,33)(H2,41,42,43 )/t17-,20-,21-,22+,26-/m1 /s1; VEVJTUNLALKRNO-TYHXJLICSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)c4ccccc4)O; O=C(SCCNC(=O)CCNC( =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4cccc c4; CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3 N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC( =O)c4ccccc4)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 CCSC(=O)c4ccccc4; 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)NCCSC(=O)c4ccccc4 |
benzoyl coenzyme A |
| 20327 | BYD CHEMBL1979892 ZINC000004809443 |
0 | C8 H8 N2 O4 | InChI=1S/C8H8N2O4/c11-7(9 -13)5-1-2-6(4-3-5)8(12)10 -14/h1-4,13-14H,(H,9,11)( H,10,12); YAJCYOUHZABXFT-UHFFFAOYSA-N |
ONC(=O)c1ccc(cc1)C(=O)NO; c1cc(ccc1C(=O) NO)C(=O)NO; c1cc(ccc1C(NO)=O)C(NO)=O |
N,N'-dihydroxybenzene-1,4-dicarboxamide |
| 20328 | BYE CHEMBL4636079 ZINC000038330738 |
2 | C15 H12 Cl F3 N4 O | InChI=1S/C15H12ClF3N4O/c1 -8(15(17,18)19)6-12-21-13 -9(14(24)22-12)7-20-23(13 )11-5-3-2-4-10(11)16/h2-5 ,7-8H,6H2,1H3,(H,21,22,24 )/t8-/m0/s1; FFPXPXOAFQCNBS-QMMMGPOBSA-N |
FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccc cc3Cl; CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3C l)C(F)(F)F; C[C@@H](CC1=NC(=O)c2cnn(c2N1 )c3ccccc3Cl)C(F)(F)F; C[CH](CC1=NC(=O)c2 cnn(c2N1)c3ccccc3Cl)C(F)(F)F |
1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 20329 | BYG ZINC000058632614 |
2 | C22 H32 N6 O10 S2 | InChI=1S/C22H32N6O10S2/c2 3-13(21(34)35)5-6-16(30)2 5-14(20(33)24-11-17(31)32 )12-40-22(39-10-4-2-1-3-9 -29)8-7-15(28(36)37)18-19 (22)27-38-26-18/h7,13-14, 29H,1-6,8-12,23H2,(H,24,3 3)(H,25,30)(H,31,32)(H,34 ,35)/t13-,14-,22+/m0/s1; DZIARIAPFJPVSN-FBJOKTGGSA-N |
N[CH](CCC(=O)N[CH](CS[C]1(CC=C(c2nonc12) [N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O) =O; C1C=C(c2c(non2)[C@]1(SCCCCCCO)SC[C@@ H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N )[N+](=O)[O-]; O=C(O)C(N)CCC(=O)NC(C(=O) NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+ ]([O-])=O; N[C@@H](CCC(=O)N[C@@H](CS[C@@ ]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C (=O)NCC(O)=O)C(O)=O; C1C=C(c2c(non2)C1(S CCCCCCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O )O)N)[N+](=O)[O-] |
L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine |
| 20330 | BYH CHEMBL1738777 ZINC000000034355 |
1 | C17 H16 N4 S2 | InChI=1S/C17H16N4S2/c1-20 -14-8-4-5-9-15(14)21(17(2 0)22)10-11-23-16-18-12-6- 2-3-7-13(12)19-16/h2-9H,1 0-11H2,1H3,(H,18,19); KDPSGIFCBZTBEZ-UHFFFAOYSA-N |
CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14; S=C2N(c1ccccc1N2CCSc4nc3ccccc3n4)C; CN1 c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3 |
1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione |
| 20331 | BYI CHEMBL2158411 |
1 | C54 H52 N4 O16 S2 | InChI=1S/C54H52N4O16S2/c1 -51(2,3)73-49(67)55-33-19 -13-29(14-20-33)43(59)57- 53(47(63)64)41(31-17-23-3 5(37(27-31)69-7)71-45(61) 39-11-9-25-75-39)54(48(65 )66,58-44(60)30-15-21-34( 22-16-30)56-50(68)74-52(4 ,5)6)42(53)32-18-24-36(38 (28-32)70-8)72-46(62)40-1 2-10-26-76-40/h9-28,41-42 H,1-8H3,(H,55,67)(H,56,68 )(H,57,59)(H,58,60)(H,63, 64)(H,65,66)/t41-,42+,53+ ,54-; JSLFGFBQFKCNSQ-NHONBVHKSA-N |
CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2 c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(= O)c5ccc(cc5)NC(=O)OC(C)(C)C)c6ccc(c(c6)O C)OC(=O)c7cccs7)C(=O)O; COc1cc(ccc1OC(=O )c2sccc2)[CH]3[C](NC(=O)c4ccc(NC(=O)OC(C )(C)C)cc4)([CH](c5ccc(OC(=O)c6sccc6)c(OC )c5)[C]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7 )C(O)=O)C(O)=O; COc1cc(ccc1OC(=O)c2sccc2 )[C@@H]3[C@](NC(=O)c4ccc(NC(=O)OC(C)(C)C )cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5) [C@@]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7)C (O)=O)C(O)=O |
2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid |
| 20332 | BYJ CHEMBL4103382 |
4 | C18 H25 N3 | InChI=1S/C18H25N3/c1-14-1 1-17(21-18(19)12-14)9-8-1 6-6-3-5-15(13-16)7-4-10-2 0-2/h3,5-6,11-13,20H,4,7- 10H2,1-2H3,(H2,19,21); CUTMJYPBBFYFJH-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cccc(c2)CCCNC; CNCCCc1 cccc(CCc2cc(C)cc(N)n2)c1; Nc1cc(C)cc(n1) CCc2cccc(c2)CCCNC |
4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine |
| 20333 | BYK | 2 | C21 H21 N2 O3 S | InChI=1S/C21H20N2O3S/c1-2 2(2)19-15(10-14-8-5-7-13- 6-3-4-9-16(13)14)11-18(24 )23-17(21(25)26)12-27-20( 19)23/h3-9,11,17H,10,12H2 ,1-2H3,(H,25,26)/p+1/t17- /m0/s1; BCEJXMPUFHXHBT-KRWDZBQOSA-O |
C[NH+](C)C1=C2N([C@@H](CS2)C(=O)O)C(=O)C =C1Cc3cccc4c3cccc4; C[NH+](C)C1=C2SC[CH] (N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O; C[NH +](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3ccc c4c3cccc4; C[NH+](C)C1=C2SC[C@H](N2C(=O) C=C1Cc3cccc4ccccc34)C(O)=O |
[(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
| 20334 | BYL | 2 | C25 H29 Cl F2 N6 O2 | InChI=1S/C25H29ClF2N6O2/c 1-14-20(11-30-34(14)21-9- 25(21,27)28)32-23-29-10-1 6-7-18(26)17(8-19(16)31-2 3)15-3-5-33(6-4-15)24(2)1 3-36-12-22(24)35/h7-8,10- 11,15,21-22,35H,3-6,9,12- 13H2,1-2H3,(H,29,31,32)/t 21-,22+,24-/m1/s1; VFCYOTBJVABSBY-AOHZBQACSA-N |
Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4) [C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F; Cc1c (cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5 CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl; Cc1n(nc c1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C) COC[CH]5O)[CH]6CC6(F)F; Cc1c(cnn1C2CC2(F )F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O )C)Cl; OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3c nn(C4CC4(F)F)c3C)ncc2cc1Cl |
(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol |
| 20335 | BYM CHEMBL1231533 DB07503 ZINC000033821235 |
1 | C11 H5 F2 N O4 S | InChI=1S/C11H5F2NO4S/c12- 11(13)17-6-2-1-5(3-7(6)18 -11)4-8-9(15)14-10(16)19- 8/h1-4H,(H,14,15,16)/b8-4 -; SRLVNYDXMUGOFI-YWEYNIOJSA-N |
c1cc2c(cc1\C=C/3\C(=O)NC(=O)S3)OC(O2)(F) F; FC1(F)Oc2ccc(cc2O1)C=C3SC(=O)NC3=O; F C1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC/3=O; c1 cc2c(cc1C=C3C(=O)NC(=O)S3)OC(O2)(F)F; O= C1C(\SC(=O)N1)=C\c3ccc2OC(F)(F)Oc2c3 |
(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE |
| 20336 | BYN | 37 | C22 H31 N4 O10 P | InChI=1S/C22H31N4O10P/c1- 9-5-11-16-15(10(9)2)22(3, 4)6-14(29)26(16)17-19(23- 21(32)24-20(17)31)25(11)7 -12(27)18(30)13(28)8-36-3 7(33,34)35/h5,12-14,18,27 -30H,6-8H2,1-4H3,(H2,33,3 4,35)(H2,23,24,31,32)/t12 -,13+,14+,18-/m0/s1; BDNVCRCOZIAGID-LWGWVAHUSA-N |
Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(= O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C; Cc1cc2N (C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3= C(N4[CH](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3 )O; Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@ @H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C( NC4=O)O)O)(C)C; Cc1cc2N(C[C@H](O)[C@H](O )[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](O)CC (C)(C)c(c1C)c24)C(=O)NC(=N3)O |
hydroxylated prenyl-FMN |
| 20337 | BYO | 3 | C22 H25 N O2 | InChI=1S/C22H25NO2/c1-14- 7-6-10-17-12-11-15(2)22(1 9(14)17)20(24)18(13-23-21 (22)25)16-8-4-3-5-9-16/h3 -5,8-9,11-15,17,19H,6-7,1 0H2,1-2H3,(H,23,25)/t14-, 15-,17+,19+,22+/m1/s1; BELTVPCRHYWOEN-VSGNJYCOSA-N |
C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O )NC=C(C3=O)c4ccccc4; CC1CCCC2C1C3(C(C=C2 )C)C(=O)C(=CNC3=O)c4ccccc4; C[C@@H]1CCC[ C@@H]2[C@H]1[C@@]3([C@@H](C=C2)C)C(=O)C( =CNC3=O)c4ccccc4; C[C@@H]1CCC[C@H]2C=C[C @@H](C)[C@@]3([C@@H]12)C(=O)NC=C(C3=O)c4 ccccc4 |
(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione |
| 20338 | BYP DB07504 ZINC000000589075 |
1 | C21 H24 Br N5 O2 | InChI=1S/C21H24BrN5O2/c1- 27(2)13-17(28)14-29-18-10 -8-16(9-11-18)25-21-23-12 -19(22)20(26-21)24-15-6-4 -3-5-7-15/h3-12,17,28H,13 -14H2,1-2H3,(H2,23,24,25, 26)/t17-/m1/s1; MEIJADBULOETOV-QGZVFWFLSA-N |
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3cc ccc3)n2)cc1; Brc1cnc(nc1Nc2ccccc2)Nc3ccc (OCC(O)CN(C)C)cc3; CN(C)CC(COc1ccc(cc1)N c2ncc(c(n2)Nc3ccccc3)Br)O; CN(C)C[CH](O) COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1; CN (C)C[C@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccc cc3)Br)O |
(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL |
| 20339 | BYR CHEMBL3808609 ZINC000006091875 |
0 | C9 H10 Br N O3 | InChI=1S/C9H10BrNO3/c10-6 -3-5(1-2-8(6)12)4-7(11)9( 13)14/h1-3,7,12H,4,11H2,( H,13,14)/t7-/m0/s1; HGWOSUKIFQMEIF-ZETCQYMHSA-N |
c1cc(c(cc1C[C@@H](C(=O)O)N)Br)O; N[CH](C c1ccc(O)c(Br)c1)C(O)=O; N[C@@H](Cc1ccc(O )c(Br)c1)C(O)=O; Brc1cc(ccc1O)CC(C(=O)O) N; c1cc(c(cc1CC(C(=O)O)N)Br)O |
3-bromo-L-tyrosine |
| 20340 | BYS CHEMBL1231535 DB02450 ZINC000012080868 |
2 | C19 H18 O6 | InChI=1S/C19H18O6/c20-18( 21)14(8-12-4-2-1-3-5-12)1 5(19(22)23)9-13-6-7-16-17 (10-13)25-11-24-16/h1-7,1 0,14-15H,8-9,11H2,(H,20,2 1)(H,22,23)/t14-,15-/m0/s 1; ASEJDWRSZYAIOT-GJZGRUSLSA-N |
c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3 )C(=O)O)C(=O)O; OC(=O)[CH](Cc1ccccc1)[CH ](Cc2ccc3OCOc3c2)C(O)=O; c1ccc(cc1)CC(C( Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O; OC(=O)[C @@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O) =O; O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OC Oc3c2 |
2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID |
| 20341 | BYT ZINC000004096827 |
8 | C16 H28 N4 O4 S | InChI=1S/C16H28N4O4S/c17- 10(15(22)23)5-3-4-8-18-13 (21)7-2-1-6-12-14-11(9-25 -12)19-16(24)20-14/h10-12 ,14H,1-9,17H2,(H,18,21)(H ,22,23)(H2,19,20,24)/t10- ,11-,12-,14-/m0/s1; BAQMYDQNMFBZNA-MNXVOIDGSA-N |
C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(= O)N2; N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC (=O)N[CH]12)C(O)=O; N[C@@H](CCCCNC(=O)CC CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC [C@@H](C(=O)O)N)NC(=O)N2; O=C1NC2C(SCC2N 1)CCCCC(=O)NCCCCC(C(=O)O)N |
Biocytin; N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine |
| 20342 | BYU CHEMBL4744686 |
1 | C27 H24 Cl2 N6 O3 | InChI=1S/C27H24Cl2N6O3/c1 -5-22(36)33-17-10-6-8-15( 2)25(17)34-21-12-18(31-14 -32-21)16-9-7-11-30-27(16 )35-26-23(28)19(37-3)13-2 0(38-4)24(26)29/h5-14H,1H 2,2-4H3,(H,30,35)(H,33,36 )(H,31,32,34); ZQYUWUUBHKOFPC-UHFFFAOYSA-N |
COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cc cc4NC(=O)C=C)ncn3)c1Cl; Cc1cccc(c1Nc2cc( ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC( =O)C=C |
N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide |
| 20343 | BYV CHEMBL4086997 |
4 | C19 H24 N4 | InChI=1S/C19H24N4/c1-14-8 -18(23-19(21)9-14)6-5-16- 10-15(4-3-7-22-2)11-17(12 -16)13-20/h8-12,22H,3-7H2 ,1-2H3,(H2,21,23); ZTTVVSIEPMOZBM-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC; N# Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C; CNCC Cc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N |
3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile |
| 20344 | BYW | 1 | C18 H17 F3 N2 O4 | InChI=1S/C18H17F3N2O4/c1- 18(2,26)17(25)22-15(16(24 )23-27)10-5-3-9(4-6-10)11 -7-12(19)14(21)13(20)8-11 /h3-8,15,26-27H,1-2H3,(H, 22,25)(H,23,24)/t15-/m1/s 1; GXJWGRVAVUCTET-OAHLLOKOSA-N |
CC(C)(C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F) F)C(=O)NO)O; CC(C)(O)C(=O)N[C@@H](C(=O)N O)c1ccc(cc1)c2cc(F)c(F)c(F)c2; Fc1cc(cc( F)c1F)c1ccc(cc1)C(NC(=O)C(C)(C)O)C(=O)NO ; CC(C)(O)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c 2cc(F)c(F)c(F)c2; CC(C)(C(=O)N[C@H](c1cc c(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)O |
2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide |
| 20345 | BYX | 0 | C10 H12 N2 O4 | InChI=1S/C10H12N2O4/c13-9 (11-15)5-7-1-2-8(4-3-7)6- 10(14)12-16/h1-4,15-16H,5 -6H2,(H,11,13)(H,12,14); BKDWYNGFJRBIJD-UHFFFAOYSA-N |
O=C(NO)Cc1ccc(cc1)CC(NO)=O; ONC(=O)Cc1cc c(CC(=O)NO)cc1; c1cc(ccc1CC(=O)NO)CC(=O) NO |
2,2'-(1,4-phenylene)bis(N-hydroxyacetamide) |
| 20346 | BYY | 4 | C10 H16 N2 O3 Se | InChI=1S/C10H16N2O3Se/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)(H2,11,12,1 5)/t6-,7-,9-/m0/s1; HVUDXAKXEONARI-ZKWXMUAHSA-N |
O=C1NC2C(N1)C([Se]C2)CCCCC(O)=O; OC(=O)C CCC[C@@H]1[Se]C[C@@H]2NC(=O)N[C@H]12; C1 C2C(C([Se]1)CCCCC(=O)O)NC(=O)N2; C1[C@H] 2[C@@H]([C@@H]([Se]1)CCCCC(=O)O)NC(=O)N2 ; OC(=O)CCCC[CH]1[Se]C[CH]2NC(=O)N[CH]12 |
5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid; selenobiotin |
| 20347 | BYZ CHEMBL4440111 ZINC000000967315 |
59 | C3 H3 Br N2 | InChI=1S/C3H3BrN2/c4-3-1- 5-6-2-3/h1-2H,(H,5,6); WVGCPEDBFHEHEZ-UHFFFAOYSA-N |
c1c(cn[nH]1)Br; Brc1c[nH]nc1; Brc1cnnc1 | 4-bromo-1H-pyrazole |
| 20348 | BZ0 ZINC000095920861 |
4 | C18 H16 N4 O3 | InChI=1S/C18H16N4O3/c19-1 5-14(20-16(23)13-9-5-2-6- 10-13)17(24)21-18(25)22(1 5)11-12-7-3-1-4-8-12/h1-1 0H,11,19H2,(H,20,23)(H,21 ,24,25); DBKMVZKVOWRXSU-UHFFFAOYSA-N |
O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccc cc3; NC1=C(NC(=O)c2ccccc2)C(=O)NC(=O)N1C c3ccccc3; c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N C(=O)c3ccccc3)N |
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide |
| 20349 | BZ1 CHEMBL220491 DB01194 ZINC000003953037 |
4 | C12 H21 N3 O5 S3 | InChI=1S/C12H21N3O5S3/c1- 3-14-10-8-15(5-4-6-20-2)2 3(18,19)12-9(10)7-11(21-1 2)22(13,16)17/h7,10,14H,3 -6,8H2,1-2H3,(H2,13,16,17 )/t10-/m0/s1; HCRKCZRJWPKOAR-JTQLQIEISA-N |
CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CC COC; O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O )CCCOC)N; CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2 )S(=O)(=O)N)CCCOC; CCN[CH]1CN(CCCOC)[S]( =O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@H]1 CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O) =O |
(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; Brinzolamide |
| 20350 | BZ2 CHEMBL84095 ZINC000000053963 |
12 | C9 H6 O3 | InChI=1S/C9H6O3/c10-9(11) 8-5-6-3-1-2-4-7(6)12-8/h1 -5H,(H,10,11); OFFSPAZVIVZPHU-UHFFFAOYSA-N |
OC(=O)c1oc2ccccc2c1; O=C(O)c2oc1ccccc1c2 ; c1ccc2c(c1)cc(o2)C(=O)O |
1-benzofuran-2-carboxylic acid |
| 20351 | BZ3 CHEMBL280311 ZINC000000158156 |
4 | C9 H9 N O | InChI=1S/C9H9NO/c1-11-8-2 -3-9-7(6-8)4-5-10-9/h2-6, 10H,1H3; DWAQDRSOVMLGRQ-UHFFFAOYSA-N |
COc1ccc2[nH]ccc2c1; COc1ccc2c(c1)cc[nH]2 ; O(c1cc2c(cc1)ncc2)C |
5-methoxy-1H-indole |
| 20352 | BZ4 | 1 | C31 H25 Cl N6 O10 | InChI=1S/C31H25ClN6O10/c3 2-7-26-35-20(13-42-26)30( 40)38(9-18-2-4-23-25(6-18 )48-16-46-23)11-28-36-21( 14-44-28)31(41)37(10-27-3 4-19(12-43-27)29(33)39)8- 17-1-3-22-24(5-17)47-15-4 5-22/h1-6,12-14H,7-11,15- 16H2,(H2,33,39); ZSCMZNFJKJBCQT-UHFFFAOYSA-N |
NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc (CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4) n1; c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2 ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)c cc7c(c6)OCO7; c1cc2c(cc1CN(Cc3nc(co3)C(= O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C( =O)c7coc(n7)CCl)OCO2 |
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide |
| 20353 | BZ5 ZINC000095920799 |
1 | C16 H16 O6 S | InChI=1S/C16H16O6S/c17-11 -7-16(22,15(20)21)10(13(1 8)14(11)19)6-8-1-2-12-9(5 -8)3-4-23-12/h1-5,10-11,1 4,17,19,22H,6-7H2,(H,20,2 1)/t10-,11+,14-,16+/m0/s1; WFQJMZIPFQUOBR-FJXFWJLJSA-N |
O[CH]1C[C](O)([CH](Cc2ccc3sccc3c2)C(=O)[ CH]1O)C(O)=O; c1cc2c(ccs2)cc1CC3C(=O)C(C (CC3(C(=O)O)O)O)O; c1cc2c(ccs2)cc1C[C@H] 3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O; O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2 )C(=O)[C@H]1O)C(O)=O; O=C(O)C1(O)CC(O)C( O)C(=O)C1Cc3cc2c(scc2)cc3 |
(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| 20354 | BZ6 CHEMBL4067262 |
1 | C20 H18 N4 O | InChI=1S/C20H18N4O/c1-25- 19-9-7-16(8-10-19)20-17(1 3-23-12-11-21-15-23)14-24 (22-20)18-5-3-2-4-6-18/h2 -12,14-15H,13H2,1H3; CZOCKHTYPCJURT-UHFFFAOYSA-N |
COc1ccc(cc1)c2c(cn(n2)c3ccccc3)Cn4ccnc4; COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4 |
4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole |
| 20355 | BZ7 CHEMBL4564752 |
4 | C32 H38 N4 O4 | InChI=1S/C32H38N4O4/c1-32 (2,3)36-29(38)22-27(35-28 (37)18-17-23-11-6-4-7-12- 23)31(40)34-20-19-33-30(3 9)26-16-10-15-25(21-26)24 -13-8-5-9-14-24/h4-16,21, 27H,17-20,22H2,1-3H3,(H,3 3,39)(H,34,40)(H,35,37)(H ,36,38)/t27-/m0/s1; ZMFRLEFFYGXGES-MHZLTWQESA-N |
CC(C)(C)NC(=O)C[C@@H](C(=O)NCCNC(=O)c1cc cc(c1)c2ccccc2)NC(=O)CCc3ccccc3; CC(C)(C )NC(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)NCCNC (=O)c2cccc(c2)c3ccccc3; N(C(CC(NC(C)(C)C )=O)C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)C(C Cc3ccccc3)=O; CC(C)(C)NC(=O)C[C@H](NC(=O )CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3cc ccc3; CC(C)(C)NC(=O)CC(C(=O)NCCNC(=O)c1c ccc(c1)c2ccccc2)NC(=O)CCc3ccccc3 |
N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide; PKS21004 |
| 20356 | BZ8 CHEMBL517583 ZINC000040392358 |
1 | C16 H13 Cl N2 O3 S | InChI=1S/C16H13ClN2O3S/c1 -2-22-10-5-3-9(4-6-10)16- 15(18-19-23-16)11-7-12(17 )14(21)8-13(11)20/h3-8,20 -21H,2H2,1H3; RFRZSMIYYCXYNL-UHFFFAOYSA-N |
CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl; CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O; Cl c3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3 |
4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL |
| 20357 | BZ9 CHEMBL458023 ZINC000039115026 |
1 | C28 H23 N7 O | InChI=1S/C28H23N7O/c1-17- 16-24(35-28-33-22-11-5-6- 12-23(22)34-28)18-8-3-4-9 -19(18)25(17)36-26-20(10- 7-14-30-26)21-13-15-31-27 (29-2)32-21/h3-16H,1-2H3, (H,29,31,32)(H2,33,34,35); JXKDTYDBDDKIPY-UHFFFAOYSA-N |
CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5c cccc5n4)c6ccccc36; n1ccc(nc1NC)c6cccnc6O c3c2c(cccc2)c(cc3C)Nc5nc4ccccc4n5; Cc1cc (c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC)Nc5[n H]c6ccccc6n5 |
N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine |
| 20358 | BZA ZINC000033821236 |
0 | C18 H16 O3 | InChI=1S/C18H16O3/c19-16- 9-15-13(17(20)18(16)21)6- 5-12-7-10-3-1-2-4-11(10)8 -14(12)15/h1-8,16-21H,9H2 /t16-,17-,18-/m0/s1; XKOJNRIIGYARBJ-BZSNNMDCSA-N |
c1ccc2cc3c(ccc4c3C[C@@H]([C@@H]([C@H]4O) O)O)cc2c1; c1ccc2cc3c(ccc4c3CC(C(C4O)O)O )cc2c1; O[CH]1Cc2c(ccc3cc4ccccc4cc23)[CH ](O)[CH]1O; O[C@H]1Cc2c(ccc3cc4ccccc4cc2 3)[C@H](O)[C@H]1O; OC4c2c(c1cc3c(cc1cc2) cccc3)CC(O)C4O |
1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL |
| 20359 | BZB CHEMBL34964 DB04360 ZINC000169743221 |
10 | C8 H7 B O2 S | InChI=1S/C8H7BO2S/c10-9(1 1)8-5-6-3-1-2-4-7(6)12-8/ h1-5,10-11H; YNCYPMUJDDXIRH-UHFFFAOYSA-N |
B(c1cc2ccccc2s1)(O)O; OB(O)c1sc2ccccc2c1 ; OB(O)c2sc1ccccc1c2 |
BENZO[B]THIOPHENE-2-BORONIC ACID |
| 20360 | BZC CHEMBL134022 DB04010 ZINC000011565446 |
1 | C15 H13 N3 O2 | InChI=1S/C15H13N3O2/c1-20 -10-5-2-4-9(8-10)15-17-12 -7-3-6-11(14(16)19)13(12) 18-15/h2-8H,1H3,(H2,16,19 )(H,17,18); NVVWVYYHTKCIAE-UHFFFAOYSA-N |
COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N; CO c1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2; O=C( c3cccc1c3nc(n1)c2cccc(OC)c2)N |
2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE |
| 20361 | BZD CHEMBL489799 DB04295 ZINC000006578607 |
6 | C14 H18 N2 O7 | InChI=1S/C14H18N2O7/c17-6 -8-9(18)10(19)11(20)13(23 -8)16-14(22)15-12(21)7-4- 2-1-3-5-7/h1-5,8-11,13,17 -20H,6H2,(H2,15,16,21,22) /t8-,9-,10+,11-,13-/m1/s1; JSBCZGSPFATCOV-BZNQNGANSA-N |
OC[CH]1O[CH](NC(=O)NC(=O)c2ccccc2)[CH](O )[CH](O)[CH]1O; OC[C@H]1O[C@@H](NC(=O)NC (=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccccc2; c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H ]([C@@H]([C@H](O2)CO)O)O)O; c1ccc(cc1)C( =O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O |
N-[(phenylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine; N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA; N-[(phenylcarbonyl)carbamoyl]-beta-D-glucosylamine; N-[(phenylcarbonyl)carbamoyl]-D-glucosylamine; N-[(phenylcarbonyl)carbamoyl]-glucosylamine |
| 20362 | BZE CHEMBL337319 ZINC000004428660 |
6 | C9 H9 N5 | InChI=1S/C9H9N5/c10-8-12- 7(13-9(11)14-8)6-4-2-1-3- 5-6/h1-5H,(H4,10,11,12,13 ,14); GZVHEAJQGPRDLQ-UHFFFAOYSA-N |
c1ccc(cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1) c2ccccc2; n1c(nc(nc1c2ccccc2)N)N |
6-phenyl-1,3,5-triazine-2,4-diamine; BENZOGUANAMINE |
| 20363 | BZF CHEMBL363614 DB04179 ZINC000001591814 |
1 | C8 H6 O | InChI=1S/C8H6O/c1-2-4-8-7 (3-1)5-6-9-8/h1-6H; IANQTJSKSUMEQM-UHFFFAOYSA-N |
o1ccc2ccccc12; c1ccc2c(c1)cco2; o2c1cccc c1cc2 |
BENZOFURAN |
| 20364 | BZG ZINC000058638684 |
0 | C17 H20 N5 O7 P | InChI=1S/C17H20N5O7P/c18- 17-20-15-14(16(21-17)27-7 -10-4-2-1-3-5-10)19-9-22( 15)13-6-11(23)12(29-13)8- 28-30(24,25)26/h1-5,9,11- 13,23H,6-8H2,(H2,18,20,21 )(H2,24,25,26)/t11-,12+,1 3+/m0/s1; QWBOXDSUUMFHFW-YNEHKIRRSA-N |
c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)C4CC(C(O 4)COP(=O)(O)O)O; c1ccc(cc1)COc2c3c(nc(n2 )N)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)( O)O)O; Nc1nc(OCc2ccccc2)c3ncn([CH]4C[CH] (O)[CH](CO[P](O)(O)=O)O4)c3n1; Nc1nc(OCc 2ccccc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P ](O)(O)=O)O4)c3n1; O=P(O)(O)OCC4OC(n3cnc 2c3nc(nc2OCc1ccccc1)N)CC4O |
6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-9H-PURIN-2-AMINE; O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| 20365 | BZH ZINC000058626692 |
10 | C12 H14 N4 O3 | InChI=1S/C12H14N4O3/c13-1 2-15-8-5-4-7(6-9(8)16-12) 14-10(17)2-1-3-11(18)19/h 4-6H,1-3H2,(H,14,17)(H,18 ,19)(H3,13,15,16); KYOKAWLLGVBQKM-UHFFFAOYSA-N |
c1cc2c(cc1NC(=O)CCCC(=O)O)[nH]c(n2)N; Nc 1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1; O=C(O) CCCC(=O)Nc2cc1c(nc(n1)N)cc2 |
5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC ACID |
| 20366 | BZI CHEMBL306226 DB02962 ZINC000000331902 |
34 | C7 H6 N2 | InChI=1S/C7H6N2/c1-2-4-7- 6(3-1)8-5-9-7/h1-5H,(H,8, 9); HYZJCKYKOHLVJF-UHFFFAOYSA-N |
n2c1ccccc1nc2; c1ccc2c(c1)[nH]cn2; [nH]1 cnc2ccccc12 |
BENZIMIDAZOLE |
| 20367 | BZJ CHEMBL229301 ZINC000000037857 |
23 | C11 H8 O3 | InChI=1S/C11H8O3/c12-10-6 -8-4-2-1-3-7(8)5-9(10)11( 13)14/h1-6,12H,(H,13,14); ALKYHXVLJMQRLQ-UHFFFAOYSA-N |
c1ccc2cc(c(cc2c1)C(=O)O)O; C(c1c(cc2c(c1 )cccc2)O)(O)=O; OC(=O)c1cc2ccccc2cc1O |
3-hydroxynaphthalene-2-carboxylic acid |
| 20368 | BZK | 0 | C11 H21 N O4 | InChI=1S/C11H21NO4/c1-3-8 (13)6-9(14)4-7(2)5-10(12) 11(15)16/h7,9-10,14H,3-6, 12H2,1-2H3,(H,15,16)/t7-, 9+,10+/m1/s1; HJQMYHUTXHUJNS-JEZHCXPESA-N |
CCC(=O)CC(CC(C)CC(C(=O)O)N)O; CCC(=O)C[C @H](C[C@@H](C)C[C@@H](C(=O)O)N)O; CCC(=O )C[C@@H](O)C[C@@H](C)C[C@H](N)C(O)=O; CC C(=O)C[CH](O)C[CH](C)C[CH](N)C(O)=O |
(2S, 4S, 6S)-2-amino-6-hydroxy-4-methyl-8-oxodecanoic acid |
| 20369 | BZM CHEMBL1239 DB00676 ZINC000000001021 |
6 | C14 H12 O2 | InChI=1S/C14H12O2/c15-14( 13-9-5-2-6-10-13)16-11-12 -7-3-1-4-8-12/h1-10H,11H2; SESFRYSPDFLNCH-UHFFFAOYSA-N |
c1ccc(cc1)COC(=O)c2ccccc2; O=C(OCc1ccccc 1)c2ccccc2 |
BENZOIC ACID PHENYLMETHYLESTER |
| 20370 | BZN DB07505 ZINC000053683066 |
2 | C23 H32 N2 O3 S | InChI=1S/C23H32N2O3S/c1-1 9(2)15-25(29(26,27)23-11- 7-4-8-12-23)16-21-13-24-1 4-22(21)18-28-17-20-9-5-3 -6-10-20/h3-12,19,21-22,2 4H,13-18H2,1-2H3/t21-,22- /m1/s1; DGURGFSAQIBQCO-FGZHOGPDSA-N |
CC(C)CN(CC1CNCC1COCc2ccccc2)S(=O)(=O)c3c cccc3; CC(C)CN(C[CH]1CNC[CH]1COCc2ccccc2 )[S](=O)(=O)c3ccccc3; CC(C)CN(C[C@H]1CNC [C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3; O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2c cccc2; CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccc cc2)S(=O)(=O)c3ccccc3 |
N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide; N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide |
| 20371 | BZO DB04569 |
0 | C8 H8 O2 | InChI=1/C8H8O2/c9-7-10-6- 8-4-2-1-3-5-8/h1-5,7H,6H2; UYWQUFXKFGHYNT-UHFFFAOYAZ |
c1ccc(cc1)COC=O; O=COCc1ccccc1 | CARBOBENZOXY GROUP |
| 20372 | BZP ZINC000031418302 |
2 | C5 H10 N2 O2 | InChI=1S/C5H10N2O2/c8-5(9 )7-3-1-6-2-4-7/h6H,1-4H2, (H,8,9); RFIOZSIHFNEKFF-UHFFFAOYSA-N |
C1CN(CCN1)C(=O)O; OC(=O)N1CCNCC1; O=C(O) N1CCNCC1 |
N1-CARBOXYPIPERAZINE |
| 20373 | BZQ CHEMBL90039 DB01878 ZINC000000968233 |
4 | C13 H10 O | InChI=1S/C13H10O/c14-13(1 1-7-3-1-4-8-11)12-9-5-2-6 -10-12/h1-10H; RWCCWEUUXYIKHB-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)c2ccccc2; O=C(c1ccccc1)c2 ccccc2 |
DIPHENYLMETHANONE; BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL- (9CI); PHENYL KETONE; WLN: RVR |
| 20374 | BZR | 0 | C18 H16 O3 | InChI=1S/C18H16O3/c19-16- 9-15-13(17(20)18(16)21)6- 5-12-7-10-3-1-2-4-11(10)8 -14(12)15/h1-8,16-21H,9H2 /t16-,17-,18-/m1/s1; XKOJNRIIGYARBJ-KZNAEPCWSA-N |
c1ccc2cc3c(ccc4c3CC(C(C4O)O)O)cc2c1; O[C H]1Cc2c(ccc3cc4ccccc4cc23)[CH](O)[CH]1O; O[C@@H]1Cc2c(ccc3cc4ccccc4cc23)[C@@H](O )[C@@H]1O; c1ccc2cc3c(ccc4c3C[C@H]([C@H] ([C@@H]4O)O)O)cc2c1; OC4c2c(c1cc3c(cc1cc 2)cccc3)CC(O)C4O |
1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL |
| 20375 | BZS CHEMBL259621 DB07506 ZINC000000291743 |
8 | C11 H12 O4 | InChI=1S/C11H12O4/c12-10( 13)7-9(11(14)15)6-8-4-2-1 -3-5-8/h1-5,9H,6-7H2,(H,1 2,13)(H,14,15)/t9-/m1/s1; GTOFKXZQQDSVFH-SECBINFHSA-N |
OC(=O)C[C@@H](Cc1ccccc1)C(O)=O; c1ccc(cc 1)C[C@H](CC(=O)O)C(=O)O; O=C(O)CC(C(=O)O )Cc1ccccc1; c1ccc(cc1)CC(CC(=O)O)C(=O)O; OC(=O)C[CH](Cc1ccccc1)C(O)=O |
L-BENZYLSUCCINIC ACID |
| 20376 | BZT CHEMBL275206 ZINC000003834110 |
1 | C32 H35 Br N2 O2 S | InChI=1S/C32H35BrN2O2S/c3 3-30-20-23(5-6-25(30)22-3 5-15-3-4-16-35)19-29-28-1 2-9-26(36)21-31(28)38-32( 29)24-7-10-27(11-8-24)37- 18-17-34-13-1-2-14-34/h5- 12,20-21,36H,1-4,13-19,22 H2; QVDZMCVSIVITGR-UHFFFAOYSA-N |
Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1 )c5ccc(OCCN6CCCC6)cc5; c1cc(ccc1c2c(c3cc c(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6C CCC6; Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4cc c(OCCN3CCCC3)cc4)CN6CCCC6 |
3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL |
| 20377 | BZU ZINC000008577174 |
1 | C12 H21 N3 O5 S3 | InChI=1S/C12H21N3O5S3/c1- 3-14-10-8-15(5-6-20-4-2)2 3(18,19)12-9(10)7-11(21-1 2)22(13,16)17/h7,10,14H,3 -6,8H2,1-2H3,(H2,13,16,17 )/t10-/m0/s1; BHFKHYVXDQDFSR-JTQLQIEISA-N |
CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)( =O)N)CCOCC; O=S(=O)(c1sc2c(c1)C(NCC)CN(C COCC)S2(=O)=O)N; CCNC1CN(S(=O)(=O)c2c1cc (s2)S(=O)(=O)N)CCOCC; CCN[CH]1CN(CCOCC)[ S](=O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@ H]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)( =O)=O |
(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
| 20378 | BZV CHEMBL1173620 ZINC000006920380 |
1 | C24 H48 O2 | InChI=1S/C24H48O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21-22 -23-24(25)26/h2-23H2,1H3, (H,25,26); QZZGJDVWLFXDLK-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O; CCCCCCCCC CCCCCCCCCCCCCCC(=O)O |
tetracosanoic acid; lignoceric acid |
| 20379 | BZW CHEMBL4166970 |
2 | C20 H23 N3 O4 S | InChI=1S/C20H23N3O4S/c1-1 5(24)23-12-11-22(14-18(23 )13-16-5-3-2-4-6-16)20(25 )17-7-9-19(10-8-17)28(21, 26)27/h2-10,18H,11-14H2,1 H3,(H2,21,26,27)/t18-/m0/ s1; YHSOVHWCSACWJK-SFHVURJKSA-N |
CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc (cc3)S(=O)(=O)N; CC(=O)N1CCN(C[CH]1Cc2cc ccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O; CC(=O) N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[ S](N)(=O)=O; CC(=O)N1CCN(CC1Cc2ccccc2)C( =O)c3ccc(cc3)S(=O)(=O)N |
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide |
| 20380 | BZX CHEMBL1517998 ZINC000000164504 |
13 | C7 H6 O3 | InChI=1S/C7H6O3/c8-5-1-2- 6-7(3-5)10-4-9-6/h1-3,8H, 4H2; LUSZGTFNYDARNI-UHFFFAOYSA-N |
c1cc2c(cc1O)OCO2; Oc1ccc2OCOc2c1; O1c2cc c(O)cc2OC1 |
1,3-benzodioxol-5-ol |
| 20381 | BZY ZINC000263620480 |
1 | C21 H27 N5 O3 | InChI=1S/C21H27N5O3/c1-13 (20(28)25-12-15-2-7-16(8- 3-15)19(23)24)26-21(29)18 (22)11-6-14-4-9-17(27)10- 5-14/h2-5,7-10,13,18,27H, 6,11-12,22H2,1H3,(H3,23,2 4)(H,25,28)(H,26,29)/t13- ,18+/m0/s1; GVEMEQSTGJKMAX-SCLBCKFNSA-N |
[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O) [C@@H](CCc2ccc(cc2)O)N)/N; C[C@H](NC(=O) [C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C (N)=N; O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(= O)C(N)CCc2ccc(O)cc2)C; CC(C(=O)NCc1ccc(c c1)C(=N)N)NC(=O)C(CCc2ccc(cc2)O)N; C[CH] (NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc (cc2)C(N)=N |
(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide |
| 20382 | BZZ CHEMBL1231544 ZINC000019166973 |
0 | C7 H10 N2 | InChI=1S/C7H10N2/c8-9-6-7 -4-2-1-3-5-7/h1-5,9H,6,8H 2; NHOWLEZFTHYCTP-UHFFFAOYSA-N |
c1ccc(cc1)CNN; NNCc1ccccc1 | BENZYLHYDRAZINE |
| 20383 | C CHEMBL307679 DB03403 ZINC000003861744 |
150 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; IERHLVCPSMICTF-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)= O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C( C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[ C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C= CN1C2OC(C(O)C2O)COP(=O)(O)O |
CYTIDINE-5'-MONOPHOSPHATE |
| 20384 | C00 CHEMBL1231545 DB07507 ZINC000039047310 |
2 | C21 H15 N O3 | InChI=1S/C21H15NO3/c1-13- 6-5-9-16-19(13)21(25)22(2 0(16)24)17-12-15(10-11-18 (17)23)14-7-3-2-4-8-14/h2 -12,23H,1H3; ROMNEYAQUBNRLR-UHFFFAOYSA-N |
O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O) C; Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4 ccccc4; Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O )c4ccccc4 |
2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione |
| 20385 | C01 | 1 | C25 H30 N O5 | InChI=1S/C25H31NO5/c1-6-8 -18-14-20-23(31-26(5)24(2 0)27)19(9-7-2)21(18)30-22 (25(28)29)17-12-10-16(11- 13-17)15(3)4/h10-15,22H,6 -9H2,1-5H3,(H,28,29)/p-1/ t22-/m0/s1; RYNHNIDEKCRWHJ-QFIPXVFZSA-M |
CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O- ])=O)c3ccc(cc3)C(C)C; [O-]C(=O)C(Oc2c(cc 1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C; CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-] )=O)c3ccc(cc3)C(C)C; CCCc1cc2c(c(c1O[C@@ H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O )C; CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(= O)[O-])CCC)ON(C2=O)C |
(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE; ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST |
| 20386 | C02 CHEMBL46780 DB07508 ZINC000002043397 |
1 | C22 H21 N5 O2 S | InChI=1S/C22H21N5O2S/c1-2 7-20-12-11-17(26-30(28,29 )18-5-3-2-4-6-18)14-19(20 )25-21(27)13-15-7-9-16(10 -8-15)22(23)24/h2-12,14,2 6H,13H2,1H3,(H3,23,24); MEUAVGJWGDPTLF-UHFFFAOYSA-N |
O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc( C(=[N@H])N)cc3)c4; Cn1c2ccc(cc2nc1Cc3ccc (cc3)C(=N)N)NS(=O)(=O)c4ccccc4; Cn1c(Cc2 ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc 4)ccc13 |
4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE |
| 20387 | C03 ZINC000003942601 |
2 | C28 H22 Cl F3 N2 O6 | InChI=1S/C28H22ClF3N2O6/c 1-14-25(26-21-8-4-17(37-3 )12-24(21)40-33-26)20-7-5 -19(39-28(30,31)32)11-23( 20)34(14)13-16-10-18(6-9- 22(16)29)38-15(2)27(35)36 /h4-12,15H,13H2,1-3H3,(H, 35,36)/t15-/m1/s1; SCDKVHCGNOYKFK-OAHLLOKOSA-N |
Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)OC(C)C(=O)O )OC(F)(F)F)c4c5ccc(cc5on4)OC; O=C(O)C(Oc 1cc(c(Cl)cc1)Cn5c2cc(OC(F)(F)F)ccc2c(c4n oc3cc(OC)ccc34)c5C)C; COc1ccc2c(onc2c3c( C)n(Cc4cc(O[C@H](C)C(O)=O)ccc4Cl)c5cc(OC (F)(F)F)ccc35)c1; Cc1c(c2ccc(cc2n1Cc3cc( ccc3Cl)O[C@H](C)C(=O)O)OC(F)(F)F)c4c5ccc (cc5on4)OC; COc1ccc2c(onc2c3c(C)n(Cc4cc( O[CH](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc 35)c1 |
(2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL)-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PHENOXY)PROPANOIC ACID |
| 20388 | C04 CHEMBL1541 DB00671 ZINC000004468778 |
2 | C16 H15 N5 O7 S2 | InChI=1S/C16H15N5O7S2/c1- 2-6-4-29-14-10(13(25)21(1 4)11(6)15(26)27)19-12(24) 9(20-28-3-8(22)23)7-5-30- 16(17)18-7/h2,5,10,14H,1, 3-4H2,(H2,17,18)(H,19,24) (H,22,23)(H,26,27)/b20-9- /t10-,14-/m1/s1; OKBVVJOGVLARMR-QSWIMTSFSA-N |
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N \OCC(=O)O)/c3csc(n3)N)SC1)C(=O)O; Nc1scc (n1)C(=NOCC(O)=O)C(=O)N[CH]2[CH]3SCC(=C( N3C2=O)C(O)=O)C=C; Nc1scc(n1)C(=N/OCC(O) =O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O) =O)C=C; C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC (=O)O)c3csc(n3)N)SC1)C(=O)O; O=C(O)CO\N= C(\c1nc(sc1)N)C(=O)NC3C(=O)N2C(=C(\C=C)C SC23)C(=O)O |
(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefixime |
| 20389 | C05 ZINC000008389073 |
2 | C14 H19 N5 O2 S | InChI=1S/C14H19N5O2S/c1-1 0(13(20)15-9-12-7-4-8-21- 12)22-14-16-17-18-19(14)1 1-5-2-3-6-11/h4,7-8,10-11 H,2-3,5-6,9H2,1H3,(H,15,2 0)/t10-/m1/s1; ADSMFFQFDVVTMR-SNVBAGLBSA-N |
C[CH](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3; CC (C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3; C[C@H]( C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3; C[C@@H]( Sc1nnnn1C2CCCC2)C(=O)NCc3occc3 |
(2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide |
| 20390 | C06 | 3 | C16 H25 N5 O15 P2 | InChI=1S/C16H25N5O15P2/c1 -4-7(22)9(24)11(26)15(33- 4)35-38(30,31)36-37(28,29 )32-2-5-8(23)10(25)14(34- 5)21-3-18-6-12(21)19-16(1 7)20-13(6)27/h3-5,7-11,14 -15,22-26H,2H2,1H3,(H,28, 29)(H,30,31)(H3,17,19,20, 27)/t4-,5+,7+,8+,9+,10+,1 1+,14-,15+/m1/s1; LQEBEXMHBLQMDB-STHOTVMKSA-N |
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C( C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)O; C[C@ @H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OP(=O )(O)OP(=O)(O)OC[C@H]2[C@@H]([C@@H]([C@@H ](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)O; C[CH ]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[C H]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[ CH](O)[CH](O)[CH]1O; C[C@H]1O[C@@H](O[P] (O)(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@@H] (O)[C@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H]( O)[C@@H](O)[C@H]1O |
[[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 20391 | C07 CHEMBL2152704 ZINC000095572373 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-10 -6-7-11(23)8-14(10)22-17- 15(16(19)20-9-21-17)12-4- 2-3-5-13(12)18(22)24/h6-9 ,23H,2-5H2,1H3,(H2,19,20, 21); ZQQZSFIPDUAFMC-UHFFFAOYSA-N |
O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4 ; Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCC C4)O; Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c( N)ncnc24 |
1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one |
| 20392 | C08 DB07509 ZINC000169748498 |
2 | C22 H31 B F2 N2 O2 | InChI=1S/C22H31BF2N2O2/c1 -2-3-4-5-6-7-10-18-13-15- 20-17-21-16-14-19(11-8-9- 12-22(28)29)27(21)23(24,2 5)26(18)20/h13-17H,2-12H2 ,1H3,(H,28,29); JNKJCLYKBRBEKW-UHFFFAOYSA-N |
F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2cc c(n23)CCCCCCCC; [B-]1(n2c(ccc2CCCCCCCC)C =C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F; CCCCCCC Cc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCC C(O)=O |
difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron; 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid |
| 20393 | C09 CHEMBL4081845 ZINC000035855615 |
13 | C13 H14 N4 O | InChI=1S/C13H14N4O/c1-2-1 8-7-10-16-11-8-5-3-4-6-9( 8)15-13(14)12(11)17-10/h3 -6H,2,7H2,1H3,(H2,14,15)( H,16,17); DEVCLHVFELRPIU-UHFFFAOYSA-N |
CCOCc1[nH]c2c3ccccc3nc(c2n1)N; CCOCc1[nH ]c2c3ccccc3nc(N)c2n1; n3c1ccccc1c2c(nc(n 2)COCC)c3N |
2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine; CL097 |
| 20394 | C0A ZINC000200599630 |
2 | C12 H16 Br F2 N2 O6 P S | InChI=1S/C12H16BrF2N2O6PS /c1-16-11(18)10(17-25(2,2 2)23)6-7-3-4-8(9(13)5-7)1 2(14,15)24(19,20)21/h3-5, 10,17H,6H2,1-2H3,(H,16,18 )(H2,19,20,21)/t10-/m0/s1; GNQQLTLSVIWPPQ-JTQLQIEISA-N |
CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O) (O)=O)N[S](C)(=O)=O; CNC(=O)[C@H](Cc1ccc (c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C; C NC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O) (O)=O)N[S](C)(=O)=O; Brc1cc(ccc1C(F)(F)P (=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C; CNC(=O) C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O) (=O)C |
3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide |
| 20395 | C0C CHEMBL5219712 |
1 | C26 H30 Cl N3 O3 | InChI=1S/C26H30ClN3O3/c1- 28-23(31)19-7-4-6-18(16-1 9)17-29-24(32)22-8-5-15-3 0(22)25(33)26(13-2-3-14-2 6)20-9-11-21(27)12-10-20/ h4,6-7,9-12,16,22H,2-3,5, 8,13-15,17H2,1H3,(H,28,31 )(H,29,32)/t22-/m1/s1; FKSCOWJURPRAGR-JOCHJYFZSA-N |
O=C(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(C CCC1)c1ccc(Cl)cc1; CNC(=O)c1cccc(c1)CNC( =O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl ; CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C 3(CCCC3)c4ccc(Cl)cc4)c1; CNC(=O)c1cccc(c 1)CNC(=O)C2CCCN2C(=O)C3(CCCC3)c4ccc(cc4) Cl; CNC(=O)c1cccc(CNC(=O)[CH]2CCCN2C(=O) C3(CCCC3)c4ccc(Cl)cc4)c1 |
1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide |
| 20396 | C0D | 8 | C14 H28 N2 O3 | InChI=1S/C14H28N2O3/c1-5- 6-7-9-15-11(17)8-10-16-13 (19)12(18)14(2,3)4/h12,18 H,5-10H2,1-4H3,(H,15,17)( H,16,19)/t12-/m0/s1; ZNKPIBQTIYRSDI-LBPRGKRZSA-N |
CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C; CCCC CNC(=O)CCNC(=O)[C@H](O)C(C)(C)C; CCCCCNC (=O)CCNC(=O)C(C(C)(C)C)O; CCCCCNC(=O)CCN C(=O)[C@@H](C(C)(C)C)O; CC(C(O)C(=O)NCCC (=O)NCCCCC)(C)C |
(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide |
| 20397 | C0E DB07510 ZINC000058631354 |
1 | C12 H8 F2 O4 | InChI=1S/C12H8F2O4/c13-8- 3-1-7(2-4-8)10(15)6-5-9(1 4)11(16)12(17)18/h1-6,16H ,(H,17,18)/b6-5+,11-9-; CPZFGNOKCMJZFO-BTHQEHEQSA-N |
O=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O; c 1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F; OC(=O )C(O)=C(F)C=CC(=O)c1ccc(F)cc1; OC(=O)\C( O)=C(\F)/C=C/C(=O)c1ccc(F)cc1 |
3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid |
| 20398 | C0F | 0 | C12 H14 N4 O3 S | InChI=1S/C12H14N4O3S/c13- 7(10(14)17)3-6-1-2-15-8(4 -6)11-16-9(5-20-11)12(18) 19/h1-2,4,7,9H,3,5,13H2,( H2,14,17)(H,18,19)/t7-,9- /m0/s1; TXUPVLPPBPUFTK-CBAPKCEASA-N |
c1cnc(cc1CC(C(=O)N)N)C2=NC(CS2)C(=O)O; N [C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O) C(N)=O; N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C( O)=O)C(N)=O; c1cnc(cc1C[C@@H](C(=O)N)N)C 2=N[C@@H](CS2)C(=O)O |
(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| 20399 | C0G | 8 | C17 H24 N2 O5 | InChI=1S/C17H24N2O5/c1-17 (2,3)15(21)16(22)18-7-6-1 4(20)19-9-11-4-5-12-13(8- 11)24-10-23-12/h4-5,8,15, 21H,6-7,9-10H2,1-3H3,(H,1 8,22)(H,19,20)/t15-/m0/s1; CABNSQJZPOAZEV-HNNXBMFYSA-N |
CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc 2c1; CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1c cc2OCOc2c1; CC(C)(C)C(C(=O)NCCC(=O)NCc1c cc2c(c1)OCO2)O; CC(C)(C)[C@H](C(=O)NCCC( =O)NCc1ccc2c(c1)OCO2)O; CC(C(O)C(=O)NCCC (=O)NCc2cc1OCOc1cc2)(C)C |
(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide |
| 20400 | C0H CHEMBL1721570 ZINC000000089429 |
1 | C9 H8 Cl N5 | InChI=1S/C9H8ClN5/c10-6-3 -1-2-4-7(6)14-9-13-5-12-8 (11)15-9/h1-5H,(H3,11,12, 13,14,15); KKDOZPQOEFYIRU-UHFFFAOYSA-N |
Nc1ncnc(Nc2ccccc2Cl)n1; c1ccc(c(c1)Nc2nc nc(n2)N)Cl |
~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine |