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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 21401 | CSN DB01800 ZINC000002046903 |
5 | C6 H5 N O7 S | InChI=1S/C6H5NO7S/c8-5-2- 1-4(7(9)10)3-6(5)14-15(11 ,12)13/h1-3,8H,(H,11,12,1 3); XMCCOOONGGUOLA-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O; Oc 1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O; O=S( =O)(Oc1cc(ccc1O)[N+]([O-])=O)O |
N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM |
| 21402 | CSO DB01915 |
0 | C3 H7 N O3 S | InChI=1S/C3H7NO3S/c4-2(1- 8-7)3(5)6/h2,7H,1,4H2,(H, 5,6)/t2-/m0/s1; FXIRVRPOOYSARH-REOHCLBHSA-N |
O=C(O)C(N)CSO; C([C@@H](C(=O)O)N)SO; N[C @@H](CSO)C(O)=O; C(C(C(=O)O)N)SO; N[CH]( CSO)C(O)=O |
S-HYDROXYCYSTEINE |
| 21403 | CSP DB03544 |
0 | C3 H8 N O5 P S | InChI=1S/C3H8NO5PS/c4-2(3 (5)6)1-11-10(7,8)9/h2H,1, 4H2,(H,5,6)(H2,7,8,9)/t2- /m0/s1; MNEMQJJMDDZXRO-REOHCLBHSA-N |
N[C@@H](CS[P](O)(O)=O)C(O)=O; C(C(C(=O)O )N)SP(=O)(O)O; C([C@@H](C(=O)O)N)SP(=O)( O)O; N[CH](CS[P](O)(O)=O)C(O)=O; O=P(O)( O)SCC(C(=O)O)N |
S-PHOSPHOCYSTEINE |
| 21404 | CSQ | 1 | C18 H24 N5 O12 P S | InChI=1S/C18H24N5O12PS/c1 9-9-1-3-22(17(29)20-9)16- 13(28)14(7(5-24)33-16)35- 36(31,37)32-6-8-11(26)12( 27)15(34-8)23-4-2-10(25)2 1-18(23)30/h1-4,7-8,11-16 ,24,26-28H,5-6H2,(H,31,37 )(H2,19,20,29)(H,21,25,30 )/t7-,8-,11-,12-,13-,14-, 15-,16-,36-/m1/s1; VZQLNJPTHATNOF-ILIYZMILSA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OC C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O; NC1= NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)( =O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O) NC4=O)[CH]2O; O=C1C=CN(C(=O)N1)C2OC(C(O) C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3) C4O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C @@H]([C@H](O2)CO)O[P@@](=O)(OC[C@@H]3[C@ H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S )O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C @@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O )[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O |
|
| 21405 | CSR DB03352 |
0 | C3 H8 As N O5 S | InChI=1S/C3H8AsNO5S/c5-2( 3(6)7)1-11-4(8,9)10/h2H,1 ,5H2,(H,6,7)(H2,8,9,10)/t 2-/m0/s1; XSWAJYRRDHPZDP-REOHCLBHSA-N |
N[C@@H](CS[As](O)(O)=O)C(O)=O; O=C(O)C(N )CS[As](=O)(O)O; N[CH](CS[As](O)(O)=O)C( O)=O; C([C@@H](C(=O)O)N)S[As](=O)(O)O; C (C(C(=O)O)N)S[As](=O)(O)O |
S-ARSONOCYSTEINE |
| 21406 | CSS DB02761 |
3 | C3 H7 N O2 S2 | InChI=1S/C3H7NO2S2/c4-2(1 -8-7)3(5)6/h2,7H,1,4H2,(H ,5,6)/t2-/m0/s1; XBKONSCREBSMCS-REOHCLBHSA-N |
C(C(C(=O)O)N)SS; N[CH](CSS)C(O)=O; N[C@@ H](CSS)C(O)=O; C([C@@H](C(=O)O)N)SS; O=C (O)C(N)CSS |
S-MERCAPTOCYSTEINE |
| 21407 | CSU CHEMBL457665 DB04370 ZINC000003995568 |
0 | C3 H7 N O5 S2 | InChI=1S/C3H7NO5S2/c4-2(3 (5)6)1-10-11(7,8)9/h2H,1, 4H2,(H,5,6)(H,7,8,9)/t2-/ m0/s1; NOKPBJYHPHHWAN-REOHCLBHSA-N |
N[C@@H](CS[S](O)(=O)=O)C(O)=O; O=S(=O)(O )SCC(C(=O)O)N; C(C(C(=O)O)N)SS(=O)(=O)O; C([C@@H](C(=O)O)N)SS(=O)(=O)O; N[CH](CS [S](O)(=O)=O)C(O)=O |
CYSTEINE-S-SULFONIC ACID |
| 21408 | CSV | 1 | C18 H24 N5 O12 P S | InChI=1S/C18H24N5O12PS/c1 9-9-1-3-22(17(29)20-9)16- 13(28)14(7(5-24)33-16)35- 36(31,37)32-6-8-11(26)12( 27)15(34-8)23-4-2-10(25)2 1-18(23)30/h1-4,7-8,11-16 ,24,26-28H,5-6H2,(H,31,37 )(H2,19,20,29)(H,21,25,30 )/t7-,8-,11-,12-,13-,14-, 15-,16-,36+/m1/s1; VZQLNJPTHATNOF-OXIRAOGTSA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H] (O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@ H]3O)N4C=CC(=O)NC4=O)[C@H]2O; C1=CN(C(=O )N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3 )N4C=CC(=O)NC4=O)O)O)S)O; C1=CN(C(=O)N=C 1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@] (=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C= CC(=O)NC4=O)O)O)S)O; NC1=NC(=O)N(C=C1)[C H]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH] ([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O; O =C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)O C4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO |
|
| 21409 | CSW CHEMBL1160508 DB02153 |
0 | C3 H7 N O4 S | InChI=1S/C3H7NO4S/c4-2(3( 5)6)1-9(7)8/h2H,1,4H2,(H, 5,6)(H,7,8)/t2-/m0/s1; ADVPTQAUNPRNPO-REOHCLBHSA-N |
C([C@@H](C(=O)O)N)S(=O)O; O=C(O)C(N)CS(= O)O; N[C@@H](C[S](O)=O)C(O)=O; C(C(C(=O) O)N)S(=O)O; N[CH](C[S](O)=O)C(O)=O |
CYSTEINE-S-DIOXIDE; CYSTEINE SULFINIC ACID |
| 21410 | CSX DB03382 |
2 | C3 H7 N O3 S | InChI=1S/C3H7NO3S/c4-2(1- 8-7)3(5)6/h2,8H,1,4H2,(H, 5,6)/t2-/m0/s1; BHLMCOCHAVMHLD-REOHCLBHSA-N |
N[CH](C[SH]=O)C(O)=O; C(C(C(=O)O)N)S=O; N[C@@H](C[S@@H]=O)C(O)=O; C([C@@H](C(=O) O)N)[S@H]=O; O=C(O)C(N)CS=O |
S-OXY CYSTEINE |
| 21411 | CSY DB03537 |
0 | C14 H15 N3 O5 | InChI=1S/C14H15N3O5/c15-1 0(7-18)13-16-11(14(22)17( 13)6-12(20)21)5-8-1-3-9(1 9)4-2-8/h1-5,10,18-19H,6- 7,15H2,(H,20,21)/b11-5-/t 10-/m0/s1; XSUILVORURXWDH-QIMWGGGBSA-N |
c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N) CC(=O)O)O; O=C1C(\N=C(N1CC(=O)O)C(N)CO)= C\c2ccc(O)cc2; N[C@@H](CO)C1=N\C(=C/c2cc c(O)cc2)C(=O)N1CC(O)=O; c1cc(ccc1C=C2C(= O)N(C(=N2)C(CO)N)CC(=O)O)O; N[CH](CO)C1= NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid; CHROMOPHORE (SER-TYR-GLY) |
| 21412 | CSZ | 0 | C3 H7 N O2 S Se | InChI=1S/C3H7NO2SSe/c4-2( 1-7-8)3(5)6/h2,8H,1,4H2,( H,5,6)/t2-/m0/s1; KRUPEGHZMWTFPP-REOHCLBHSA-N |
N[C@@H](CS[SeH])C(O)=O; C(C(C(=O)O)N)S[S eH]; N[CH](CS[SeH])C(O)=O; C([C@@H](C(=O )O)N)S[SeH]; O=C(O)C(N)CS[SeH] |
S-SELANYL CYSTEINE |
| 21413 | CT0 CHEMBL1092824 DB07591 ZINC000002912211 |
2 | C10 H13 N3 O2 S | InChI=1S/C10H13N3O2S/c14- 8(12-7-3-1-2-4-7)9(15)13- 10-11-5-6-16-10/h5-7H,1-4 H2,(H,12,14)(H,11,13,15); BJHPYHUDDCVBNG-UHFFFAOYSA-N |
O=C(C(=O)NC1CCCC1)Nc2nccs2; O=C(NC1CCCC1 )C(=O)Nc2sccn2; c1csc(n1)NC(=O)C(=O)NC2C CCC2 |
N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE |
| 21414 | CT1 CHEMBL113948 DB07592 ZINC000027083677 |
1 | C18 H27 N O3 | InChI=1S/C18H27NO3/c1-4-5 -11-16(13-20)19-18(21)22- 17(14(2)3)12-15-9-7-6-8-1 0-15/h6-10,13-14,16-17H,4 -5,11-12H2,1-3H3,(H,19,21 )/t16-,17+/m0/s1; ZLZXUNHJWVLGTE-DLBZAZTESA-N |
CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O ; O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC; CC CCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C; CCCC[C @@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C; C CCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C= O |
(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE |
| 21415 | CT2 CHEMBL117658 DB07593 ZINC000027091140 |
1 | C19 H27 N O3 | InChI=1S/C19H27NO3/c1-2-3 -11-17(15-21)20-18(22)23- 19(12-7-8-13-19)14-16-9-5 -4-6-10-16/h4-6,9-10,15,1 7H,2-3,7-8,11-14H2,1H3,(H ,20,22)/t17-/m0/s1; ONABDOMWRCXLPX-KRWDZBQOSA-N |
CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O; O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC; CCC CC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC[C @@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC [C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O |
1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE |
| 21416 | CT3 DB01697 |
0 | C18 H32 O16 | InChI=1S/C18H32O16/c19-1- 4-7(22)8(23)12(27)17(31-4 )34-15-6(3-21)32-18(13(28 )10(15)25)33-14-5(2-20)30 -16(29)11(26)9(14)24/h4-2 9H,1-3H2/t4-,5-,6-,7-,8+, 9-,10-,11-,12-,13-,14-,15 -,16-,17+,18+/m1/s1; FYGDTMLNYKFZSV-CSHPIKHBSA-N |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O) [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H]( O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C @@H]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@ H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2 O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O) O)O)CO)CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO )C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC( C(C3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[ CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[C H](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH]( O)[CH]1O |
beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose; Beta-CELLOTRIOSE |
| 21417 | CT4 CHEMBL259727 ZINC000013827936 |
20 | C6 H8 Cl N5 O2 S | InChI=1S/C6H8ClN5O2S/c1-8 -6(11-12(13)14)10-3-4-2-9 -5(7)15-4/h2H,3H2,1H3,(H2 ,8,10,11); PGOOBECODWQEAB-UHFFFAOYSA-N |
CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl; CNC (/NCc1sc(Cl)nc1)=N\[N+]([O-])=O; CNC(NCc 1sc(Cl)nc1)=N[N+]([O-])=O; CNC(=N[N+](=O )[O-])NCc1cnc(s1)Cl; Clc1ncc(s1)CN/C(=N/ [N+]([O-])=O)NC |
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine |
| 21418 | CT5 CHEMBL399530 DB07594 ZINC000008536348 |
3 | C20 H20 N2 O4 | InChI=1S/C20H20N2O4/c1-3- 12-8-14(16(24)10-15(12)23 )20-19(11(2)21-22-20)13-4 -5-17-18(9-13)26-7-6-25-1 7/h4-5,8-10,23-24H,3,6-7H 2,1-2H3,(H,21,22); OWPMENVYXDJDOW-UHFFFAOYSA-N |
CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c 3)OCCO4; CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3 ccc4OCCOc4c3; O1c2c(OCC1)cc(cc2)c4c(c3cc (c(O)cc3O)CC)nnc4C |
4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL |
| 21419 | CT6 CHEMBL204054 ZINC000016052798 |
1 | C18 H14 Br N5 | InChI=1S/C18H14BrN5/c19-1 5-3-1-2-14(10-15)16-11-18 (24-17(23-16)6-9-22-24)21 -12-13-4-7-20-8-5-13/h1-1 1H,12H2,(H,21,22,23)/p+1; WSIQKQLAGWVKSL-UHFFFAOYSA-O |
c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc 4; Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2 ; Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc 3)c4 |
(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE |
| 21420 | CT7 DB02963 |
1 | C13 H11 Cl N4 O2 S | InChI=1S/C13H11ClN4O2S/c1 -21(19,20)10-4-2-9(3-5-10 )16-13-8-11(14)17-12-6-7- 15-18(12)13/h2-8,16H,1H3; LVNXHNRYPADEAD-UHFFFAOYSA-N |
O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C; CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl; C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1 |
(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE |
| 21421 | CT8 DB04669 ZINC000012504458 |
1 | C17 H14 Br N6 | InChI=1S/C17H13BrN6/c18-1 4-3-1-2-13(8-14)15-9-16(2 4-17(23-15)21-11-22-24)20 -10-12-4-6-19-7-5-12/h1-9 ,11H,10H2,(H,20,21,22,23) /p+1; YWBFPKPWMSWWEA-UHFFFAOYSA-O |
c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc 4ccncc4; Brc1cccc(c1)c2cc(NCc3ccncc3)[n+ ]4[nH]cnc4n2; Brc4cccc(c1nc3ncn[n+]3c(c1 )NCc2ccncc2)c4 |
(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE; TRIAZOLOPYRIMIDINE |
| 21422 | CT9 | 1 | C23 H33 N7 O2 S | InChI=1S/C23H33N7O2S/c1-1 5(2)20-14-25-30-22(27-18- 9-11-19(12-10-18)33(31,32 )29(3)4)13-21(28-23(20)30 )26-17-7-5-16(24)6-8-17/h 9-17,27H,5-8,24H2,1-4H3,( H,26,28)/t16-,17-; MDIWBYRNTPTYQI-QAQDUYKDSA-N |
CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C )cc(N[C@H]4CC[C@H](N)CC4)nc12; O=S(=O)(N (C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC 4CCC(N)CC4; CC(C)c1cnn2c(Nc3ccc(cc3)[S]( =O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12; CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O) N(C)C)NC4CCC(CC4)N |
4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE |
| 21423 | CTA CHEMBL342672 DB04269 ZINC000027439086 |
1 | C36 H45 N9 O8 | InChI=1S/C36H45N9O8/c37-3 6(38)39-16-4-8-26-31(49)3 4(52)44-27(19-22-6-2-1-3- 7-22)32(50)42-24(18-23-10 -13-25(47)14-11-23)12-15- 30(48)40-20-28(41-21-46)3 5(53)45-17-5-9-29(45)33(5 1)43-26/h1-3,6-7,10-15,21 ,24,26-29,47H,4-5,8-9,16- 20H2,(H,40,48)(H,41,46)(H ,42,50)(H,43,51)(H,44,52) (H4,37,38,39)/b15-12+/t24 -,26+,27-,28+,29+/m1/s1; CDWXSPKJKIUEQF-BIXWYCRZSA-N |
c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O) NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(= O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O; NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH] (CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH]( Cc4ccccc4)NC(=O)C1=O)NC=O; NC(=N)NCCC[C@ @H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O) \C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4 ccccc4)NC(=O)C1=O)NC=O; O=C1N4C(C(=O)NC( C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc 2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4 ; c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O) N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)N C=O)Cc4ccc(cc4)O |
CYCLOTHEONAMIDE A |
| 21424 | CTB CHEMBL320049 DB02094 |
2 | C7 H10 B N O3 S | InChI=1S/C7H10BNO3S/c10-7 (9-5-8(11)12)4-6-2-1-3-13 -6/h1-3,11-12H,4-5H2,(H,9 ,10); VXAPSUDMBNWYNC-UHFFFAOYSA-N |
O=C(NCB(O)O)Cc1sccc1; B(CNC(=O)Cc1cccs1) (O)O; OB(O)CNC(=O)Cc1sccc1 |
N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID |
| 21425 | CTC CHEMBL4782156 ZINC000019701769 |
10 | C22 H23 Cl N2 O8 | InChI=1S/C22H23ClN2O8/c1- 21(32)7-6-8-15(25(2)3)17( 28)13(20(24)31)19(30)22(8 ,33)18(29)11(7)16(27)12-1 0(26)5-4-9(23)14(12)21/h4 -5,7-8,15,26,28-29,32-33H ,6H2,1-3H3,(H2,24,31)/t7- ,8-,15-,21-,22-/m0/s1; CYDMQBQPVICBEU-XRNKAMNCSA-N |
C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H]( C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C) C)O)O)O)Cl)O; Clc1c4c(c(O)cc1)C(=O)C3=C( O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C (=O)N; CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31 )C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O; CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O) C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[ C@@]3(C)O; CN(C)[CH]1[CH]2C[CH]3C(=C(O)[ C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc( Cl)c4[C]3(C)O |
7-CHLOROTETRACYCLINE |
| 21426 | CTD CHEMBL1231969 DB04385 ZINC000006091564 |
1 | C10 H14 N2 O5 | InChI=1S/C10H14N2O5/c11-5 -1-2-12(7(14)3-5)10-9(16) 8(15)6(4-13)17-10/h1-3,6, 8-10,13,15-16H,4,11H2/t6- ,8-,9-,10-/m1/s1; OGADSZTVCUXSOK-PEBGCTIMSA-N |
C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O; NC1= CC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[ C@H]2O; C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C @@H]([C@H](O2)CO)O)O; NC1=CC(=O)N(C=C1)[ CH]2O[CH](CO)[CH](O)[CH]2O; O=C1C=C(N)C= CN1C2OC(C(O)C2O)CO |
3-DEAZACYTIDINE |
| 21427 | CTE ZINC000013386795 |
7 | C11 H11 Cl N2 O2 | InChI=1S/C11H11ClN2O2/c12 -8-3-1-2-7-6(5-14-10(7)8) 4-9(13)11(15)16/h1-3,5,9, 14H,4,13H2,(H,15,16)/t9-/ m0/s1; DMQFGLHRDFQKNR-VIFPVBQESA-N |
c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N; N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1 cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](C c1c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)C c2c1cccc(Cl)c1nc2 |
7-CHLOROTRYPTOPHAN |
| 21428 | CTF CHEMBL408967 DB07596 ZINC000029135869 |
1 | C21 H28 N2 O4 S | InChI=1S/C21H28N2O4S/c1-2 1-9-7-15-16(18(21)6-4-14( 21)8-10-22)5-3-13-11-20(2 7-28(23,24)25)19(26-2)12- 17(13)15/h11-12,14-16,18H ,3-9H2,1-2H3,(H2,23,24,25 )/t14-,15+,16-,18+,21-/m1 /s1; NTSPHKOMJMBWOU-NNKXXINSSA-N |
CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#N)OS(=O)( =O)N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@ H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC; COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC c2cc1O[S](N)(=O)=O)CC#N; O=S(=O)(Oc1cc3c (cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N; COc1 cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3 CCc2cc1O[S](N)(=O)=O)CC#N |
(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate; 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy |
| 21429 | CTG | 0 | C10 H17 N2 O10 P | InChI=1S/C10H17N2O10P/c1- 10(17)7(14)11-9(16)12(8(1 0)15)6-2-4(13)5(22-6)3-21 -23(18,19)20/h4-6,8,13,15 ,17H,2-3H2,1H3,(H,11,14,1 6)(H2,18,19,20)/t4-,5+,6+ ,8-,10-/m0/s1; QWAYKDYQHLTLIL-LFOMBHIWSA-N |
C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H] ([C@H](O2)COP(=O)(O)O)O)O)O; C[C]1(O)[CH ](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 )C(=O)NC1=O; O=C1N(C(O)C(O)(C(=O)N1)C)C2 OC(C(O)C2)COP(=O)(O)O; C[C@@]1(O)[C@H](O )N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O 2)C(=O)NC1=O; CC1(C(N(C(=O)NC1=O)C2CC(C( O2)COP(=O)(O)O)O)O)O |
(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE |
| 21430 | CTH | 0 | C4 H8 Cl N O3 | InChI=1S/C4H8ClNO3/c5-1-2 (7)3(6)4(8)9/h2-3,7H,1,6H 2,(H,8,9)/t2-,3+/m1/s1; CETUIFTXYGHITB-GBXIJSLDSA-N |
O=C(O)C(N)C(O)CCl; N[CH]([CH](O)CCl)C(O) =O; N[C@@H]([C@H](O)CCl)C(O)=O; C(C(C(C( =O)O)N)O)Cl; C([C@H]([C@@H](C(=O)O)N)O)C l |
4-CHLOROTHREONINE |
| 21431 | CTI CHEMBL13045 DB17024 ZINC000003872044 |
7 | C21 H18 N O4 | InChI=1S/C21H18NO4/c1-22- 10-16-13(6-7-17(23-2)21(1 6)24-3)14-5-4-12-8-18-19( 26-11-25-18)9-15(12)20(14 )22/h4-10H,11H2,1-3H3/q+1; LLEJIEBFSOEYIV-UHFFFAOYSA-N |
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1O C; O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c (OC)c(OC)cc5; C[n+]1cc2c(ccc(c2OC)OC)c3c 1c4cc5c(cc4cc3)OCO5 |
1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; chelerythrine |
| 21432 | CTJ ZINC000103537446 |
10 | C22 H25 N6 O7 S2 | InChI=1S/C22H24N6O7S2/c1- 22(2,20(33)34)35-27-16(14 -11-37-21(23)25-14)17(30) 24-13(9-29)18-26-15(19(31 )32)12(10-36-18)8-28-6-4- 3-5-7-28/h3-7,9,11,13,18, 26H,8,10H2,1-2H3,(H4-,23, 24,25,30,31,32,33,34)/p+1 /b27-16-/t13-,18-/m1/s1; BJJNSFSVDFPVPL-QNLDICNMSA-O |
CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1 )C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O; CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O )C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O; CC(C)( C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C= O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O; CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(= C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O )=O; O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C =O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C |
1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium |
| 21433 | CTK CHEMBL5619182 |
1 | C9 H13 N3 O4 S | InChI=1S/C9H13N3O4S/c1-17 (15,16)12-5-4-11-8-6-7(9( 13)14)2-3-10-8/h2-3,6,12H ,4-5H2,1H3,(H,10,11)(H,13 ,14); ALTOEXIXSCQSCE-UHFFFAOYSA-N |
CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O; C[S](=O) (=O)NCCNc1cc(ccn1)C(O)=O |
2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid |
| 21434 | CTL CHEMBL46085 DB07597 ZINC000008699421 |
2 | C10 H13 N O | InChI=1S/C10H13NO/c11-9-6 -5-7-3-1-2-4-8(7)10(9)12/ h1-4,9-10,12H,5-6,11H2/t9 -,10+/m0/s1; IIMSEFZOOYSTDO-VHSXEESVSA-N |
N[CH]1CCc2ccccc2[CH]1O; c1ccc2c(c1)CCC(C 2O)N; c1ccc2c(c1)CC[C@@H]([C@@H]2O)N; N[ C@H]1CCc2ccccc2[C@H]1O; OC2c1ccccc1CCC2N |
CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL; CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE; CIS-(1R,2S)-2-AMINO-1-TETRALOL |
| 21435 | CTM ZINC000003947979 |
2 | C22 H22 Cl N O4 S | InChI=1S/C22H22ClNO4S/c1- 3-27-20(22(25)26)11-16-6- 9-19(10-14(16)2)28-12-18- 13-29-21(24-18)15-4-7-17( 23)8-5-15/h4-10,13,20H,3, 11-12H2,1-2H3,(H,25,26)/t 20-/m0/s1; OTUKSARQRIIQDU-FQEVSTJZSA-N |
CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3 )cc1C)C(O)=O; O=C(O)C(OCC)Cc3c(cc(OCc1nc (sc1)c2ccc(Cl)cc2)cc3)C; CCO[C@@H](Cc1cc c(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O; C CO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc 1C)C(O)=O; CCOC(Cc1ccc(cc1C)OCc2csc(n2)c 3ccc(cc3)Cl)C(=O)O |
(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid; 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid |
| 21436 | CTN CHEMBL95606 DB02097 ZINC000002583632 |
87 | C9 H13 N3 O5 | InChI=1S/C9H13N3O5/c10-5- 1-2-12(9(16)11-5)8-7(15)6 (14)4(3-13)17-8/h1-2,4,6- 8,13-15H,3H2,(H2,10,11,16 )/t4-,6-,7-,8-/m1/s1; UHDGCWIWMRVCDJ-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C H]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@ H]([C@H](O2)CO)O)O; NC1=NC(=O)N(C=C1)[C@ @H]2O[C@H](CO)[C@@H](O)[C@H]2O; O=C1N=C( N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N )C2C(C(C(O2)CO)O)O |
4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE; CYTIDINE |
| 21437 | CTO CHEMBL1222017 DB04194 |
0 | C24 H41 N3 O16 | InChI=1S/C24H41N3O16/c1-7 (31)25-13-18(36)20(11(5-2 9)39-22(13)38)42-24-15(27 -9(3)33)19(37)21(12(6-30) 41-24)43-23-14(26-8(2)32) 17(35)16(34)10(4-28)40-23 /h10-24,28-30,34-38H,4-6H 2,1-3H3,(H,25,31)(H,26,32 )(H,27,33)/t10-,11-,12-,1 3-,14-,15-,16-,17-,18-,19 -,20-,21-,22-,23+,24+/m1/ s1; WZZVUHWLNMNWLW-VFCSDQTKSA-N |
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[ C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO )[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O) [C@H]2NC(C)=O)[C@@H]1O; CC(=O)N[C@@H]1[C @H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@ H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H ]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O )NC(=O)C)O; O=C(NC3C(O)C(O)C(OC3OC2C(OC( OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O )CO)CO)C; CC(=O)N[CH]1[CH](O)O[CH](CO)[C H](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[C H](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC( C)=O)[CH]1O; CC(=O)NC1C(C(C(OC1O)CO)OC2C (C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O) C)O)NC(=O)C)O |
TRIACETYLCHITOTRIOSE; CHITOTRIOSE |
| 21438 | CTP CHEMBL223533 DB02431 ZINC000003861746 |
748 | C9 H16 N3 O14 P3 | InChI=1S/C9H16N3O14P3/c10 -5-1-2-12(9(15)11-5)8-7(1 4)6(13)4(24-8)3-23-28(19, 20)26-29(21,22)25-27(16,1 7)18/h1-2,4,6-8,13-14H,3H 2,(H,19,20)(H,21,22)(H2,1 0,11,15)(H2,16,17,18)/t4- ,6-,7-,8-/m1/s1; PCDQPRRSZKQHHS-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP (=O)(O)OP(=O)(O)O)O)O; C1=CN(C(=O)N=C1N) [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)( O)O[P@](=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O) N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)[CH](O)[CH]2O; O=P(O)(O)OP (=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1 )C(O)C2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H] (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O )[C@@H](O)[C@H]2O |
CYTIDINE-5'-TRIPHOSPHATE |
| 21439 | CTQ | 1 | C102 H190 N2 O32 P2 | InChI=1S/C102H190N2O32P2/ c1-7-13-19-25-31-37-38-44 -50-56-62-68-88(113)129-8 0(66-60-54-48-42-35-29-23 -17-11-5)72-90(115)133-98 -92(104-86(111)71-79(65-5 9-53-47-41-34-28-22-16-10 -4)128-87(112)67-61-55-49 -43-36-30-24-18-12-6)99(1 31-84(96(98)135-137(120,1 21)122)76-127-102(101(118 )119)73-81(108)93(116)95( 134-102)82(109)74-105)126 -75-83-94(117)97(132-89(1 14)70-78(107)64-58-52-46- 40-33-27-21-15-9-3)91(100 (130-83)136-138(123,124)1 25)103-85(110)69-77(106)6 3-57-51-45-39-32-26-20-14 -8-2/h77-84,91-100,105-10 9,116-117H,7-76H2,1-6H3,( H,103,110)(H,104,111)(H,1 18,119)(H2,120,121,122)(H 2,123,124,125)/t77-,78-,7 9-,80+,81-,82-,83-,84-,91 +,92-,93+,94+,95+,96-,97- ,98+,99+,100+,102-/m1/s1; AZXYYZACAOTCLK-SRFXZGGDSA-N |
CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC (=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OP( =O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@@H](O2 )[C@@H](CO)O)O)O)C(=O)O)OC[C@@H]3[C@@H]( [C@@H]([C@@H]([C@@H](O3)OP(=O)(O)O)NC(=O )C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCC CCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O C(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC(=O)O[C@ @H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(= O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC) [C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@ H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC( =O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](C O[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC CCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH ]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCC CCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O) [CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(= O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C] 3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)= O)[CH]1O[P](O)(O)=O; CCCCCCCCCCCCCC(=O)O C(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O )O)COC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)OCC3 C(C(C(C(O3)OP(=O)(O)O)NC(=O)CC(CCCCCCCCC CC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(C CCCCCCCCCC)OC(=O)CCCCCCCCCCC |
(2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| 21440 | CTR | 0 | C18 H32 O16 | InChI=1S/C18H32O16/c19-1- 4-7(22)8(23)12(27)17(31-4 )34-15-6(3-21)32-18(13(28 )10(15)25)33-14-5(2-20)30 -16(29)11(26)9(14)24/h4-2 9H,1-3H2/t4-,5-,6-,7-,8+, 9-,10-,11-,12-,13-,14-,15 -,16+,17+,18+/m1/s1; FYGDTMLNYKFZSV-RZDZXANRSA-N |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O) [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H]( O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[ C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC 2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(C(C (C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O) CO)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@ H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H] ([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H] 3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH] 2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH]( O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[ CH]1O |
CELLOTRIOSE; Dextrin |
| 21441 | CTS CHEMBL311226 DB01816 ZINC000003775177 |
19 | C8 H15 N O4 | InChI=1S/C8H15NO4/c10-4-1 -2-9-3-5(11)7(12)8(13)6(4 )9/h4-8,10-13H,1-3H2/t4-, 5-,6+,7+,8+/m0/s1; JDVVGAQPNNXQDW-TVNFTVLESA-N |
O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@ @H]12; C1CN2CC(C(C(C2C1O)O)O)O; C1C[N@]2 C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O ; O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12 ; OC1CCN2C1C(O)C(O)C(O)C2 |
CASTANOSPERMINE; (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE |
| 21442 | CTT DB02717 |
0 | C24 H42 O21 | InChI=1S/C24H42O21/c25-1- 5-9(29)10(30)15(35)22(40- 5)44-19-7(3-27)42-24(17(3 7)12(19)32)45-20-8(4-28)4 1-23(16(36)13(20)33)43-18 -6(2-26)39-21(38)14(34)11 (18)31/h5-38H,1-4H2/t5-,6 -,7-,8-,9-,10+,11-,12-,13 -,14-,15-,16-,17-,18-,19- ,20-,21-,22+,23+,24+/m1/s 1; LUEWUZLMQUOBSB-HGDSAIHNSA-N |
O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC( C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O 1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O) O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[ C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO )CO)CO)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[ C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H] 3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@ H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[ C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O [CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[ CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O) [CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH ]1O |
beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose; CELLOTETRAOSE |
| 21443 | CTU CHEMBL4570541 |
2 | C29 H22 Cl F N4 O3 | InChI=1S/C29H22ClFN4O3/c1 -15(27-33-29(36)38-34-27) 25-20-8-4-16(11-18(20)14- 37-24-13-19(31)7-9-21(24) 25)12-23-26(17-5-6-17)32- 28-22(30)3-2-10-35(23)28/ h2-4,7-11,13,17H,5-6,12,1 4H2,1H3,(H,33,34,36)/b25- 15+; YMJQPWIALYBIJM-MFKUBSTISA-N |
CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5 nc4C6CC6)cc3COc7cc(F)ccc27; CC(/C1=NOC(= O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)c c3COc7cc(F)ccc\27; CC(=C1c2ccc(cc2COc3c1 ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC( =O)N7; C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F) Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7 |
3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one |
| 21444 | CTV CHEMBL3188973 ZINC000005290886 |
1 | C10 H15 N | InChI=1S/C10H15N/c1-9(2)5 -4-6-10(3)7-8-11/h5,7H,4, 6H2,1-3H3/b10-7-; HLCSDJLATUNSSI-YFHOEESVSA-N |
CC(=CCC/C(=C\C#N)/C)C; CC(=CCCC(=CC#N)C) C; CC(C)=CCCC(C)=CC#N; N#C\C=C(/CC/C=C(/ C)C)C; CC(C)=CCC\C(C)=C/C#N |
(2Z)-3,7-dimethylocta-2,6-dienenitrile; citralva |
| 21445 | CTW CHEMBL3427434 ZINC000221477948 |
1 | C22 H29 F N3 O13 P | InChI=1S/C22H29FN3O13P/c2 3-13-5-3-12(4-6-13)19(30) 25-15(21(33)34)7-9-17(27) 24-14(20(31)32)2-1-11-39- 40(37,38)26-16(22(35)36)8 -10-18(28)29/h3-6,14-16H, 1-2,7-11H2,(H,24,27)(H,25 ,30)(H,28,29)(H,31,32)(H, 33,34)(H,35,36)(H2,26,37, 38)/t14-,15-,16-/m0/s1; RHOKGKWGPOEIFI-JYJNAYRXSA-N |
OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O )CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O )C(O)=O; OC(=O)CC[CH](N[P](O)(=O)OCCC[CH ](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O) C(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O)N C(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O) C(=O)O)F; O=C(c1ccc(F)cc1)NC(C(=O)O)CCC( =O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(= O)O; c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H ](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C( =O)O)C(=O)O)F |
N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline |
| 21446 | CTX CHEMBL83 DB00675 ZINC000001530689 |
11 | C26 H29 N O | InChI=1S/C26H29NO/c1-4-25 (21-11-7-5-8-12-21)26(22- 13-9-6-10-14-22)23-15-17- 24(18-16-23)28-20-19-27(2 )3/h5-18H,4,19-20H2,1-3H3 /b26-25-; NKANXQFJJICGDU-QPLCGJKRSA-N |
CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c 3ccccc3; O(c1ccc(cc1)/C(c2ccccc2)=C(\c3c cccc3)CC)CCN(C)C; CC/C(c1ccccc1)=C(c2ccc cc2)/c3ccc(OCCN(C)C)cc3; CCC(c1ccccc1)=C (c2ccccc2)c3ccc(OCCN(C)C)cc3; CCC(=C(c1c cccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3 |
(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE; TRANS FORM OF TAMOXIFEN |
| 21447 | CTY CHEMBL1741 DB01211 ZINC000085534098 |
4 | C38 H69 N O13 | InChI=1S/C38H69NO13/c1-15 -26-38(10,45)31(42)21(4)2 8(40)19(2)17-37(9,47-14)3 3(52-35-29(41)25(39(11)12 )16-20(3)48-35)22(5)30(23 (6)34(44)50-26)51-27-18-3 6(8,46-13)32(43)24(7)49-2 7/h19-27,29-33,35,41-43,4 5H,15-18H2,1-14H3/t19-,20 -,21+,22+,23-,24+,25+,26- ,27+,29-,30+,31-,32+,33-, 35+,36-,37-,38-/m1/s1; AGOYDEPGAOXOCK-KCBOHYOISA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@ @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@ @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C )C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H ](O)[C@]1(C)O)OC; CC[C@@H]1[C@@]([C@@H]( [C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C @@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H] ([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@ H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)( OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[ CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C) C(=O)[CH](C)[CH](O)[C]1(C)O)OC; CCC1C(C( C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C( O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C )OC)C)C)O)(C)O; O=C3OC(CC)C(O)(C)C(O)C(C (=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O) C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C |
CLARITHROMYCIN |
| 21448 | CTZ DB02194 ZINC000038664782 |
2 | C26 H21 N3 O4 | InChI=1S/C26H21N3O4/c30-2 0-10-6-18(7-11-20)15-26(3 3)25(32)29-16-23(19-8-12- 21(31)13-9-19)27-22(24(29 )28-26)14-17-4-2-1-3-5-17 /h1-13,16,30-31,33H,14-15 H2/t26-/m0/s1; ULLMMKZQNNBLRN-SANMLTNESA-N |
c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc( cc4)O)O)c5ccc(cc5)O; c1ccc(cc1)CC2=NC(=C N3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)O)c5ccc(c c5)O; Oc1ccc(C[C]2(O)N=C3N(C=C(N=C3Cc4cc ccc4)c5ccc(O)cc5)C2=O)cc1; Oc1ccc(C[C@@] 2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5) C2=O)cc1; O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc( O)cc2)Cc4ccccc4)c5ccc(O)cc5 |
C2-HYDROXY-COELENTERAZINE; 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE |
| 21449 | CU DB14552 |
7359 | Cu | InChI=1S/Cu/q+2; JPVYNHNXODAKFH-UHFFFAOYSA-N |
[Cu+2]; [Cu++] | COPPER (II) ION |
| 21450 | CU0 | 1 | C5 H12 O10 P2 | InChI=1S/C5H12O10P2/c6-3- 1-13-4(5(3)7)2-14-17(11,1 2)15-16(8,9)10/h3-7H,1-2H 2,(H,11,12)(H2,8,9,10)/t3 -,4+,5-/m0/s1; HNPYBPXXPMVWIY-LMVFSUKVSA-N |
O[C@H]1CO[C@H](CO[P](O)(=O)O[P](O)(O)=O) [C@H]1O; C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O )O)O; C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O )OP(=O)(O)O)O)O; O[CH]1CO[CH](CO[P](O)(= O)O[P](O)(O)=O)[CH]1O |
[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
| 21451 | CU1 | 911 | Cu | InChI=1S/Cu/q+1; VMQMZMRVKUZKQL-UHFFFAOYSA-N |
[Cu+] | COPPER (I) ION |
| 21452 | CU3 | 0 | Cu | InChI=1S/Cu/q+3; XYNZKHQSHVOGHB-UHFFFAOYSA-N |
[Cu+3] | COPPER (III) ION |
| 21453 | CU4 | 8 | C24 H17 F N4 O3 S | InChI=1S/C24H17FN4O3S/c1- 33(31,32)21-11-7-17(8-12- 21)23-22(24(30)27-19-4-2- 3-18(25)13-19)15-29(28-23 )20-9-5-16(14-26)6-10-20/ h2-13,15H,1H3,(H,27,30); ZUWUBCCXJATTTE-UHFFFAOYSA-N |
CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(= O)Nc4cc(ccc4)F)(=O)=O; CS(=O)(=O)c1ccc(c c1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc( c4)F; C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O )Nc3cccc(F)c3)c4ccc(cc4)C#N |
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide |
| 21454 | CU5 ZINC000014807112 |
2 | C16 H14 O5 | InChI=1S/C16H14O5/c1-20-1 5-12(19)7-10(17)14-11(18) 8-13(21-16(14)15)9-5-3-2- 4-6-9/h2-7,13,17,19H,8H2, 1H3/t13-/m0/s1; FKAOWOSRYSMEBS-ZDUSSCGKSA-N |
COc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)O; COc1 c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3; COc 1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O; CO c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3 |
S-Dihydrowogonin |
| 21455 | CU6 | 2 | C26 H36 Cu N6 O4 S | InChI=1S/C26H36N6O2S.Cu.2 H2O/c33-24(10-2-1-9-23-25 -22(19-35-23)30-26(34)31- 25)29-15-18-32(16-11-20-7 -3-5-13-27-20)17-12-21-8- 4-6-14-28-21;;;/h3-8,13-1 4,22-23,25H,1-2,9-12,15-1 9H2,(H,29,33)(H2,30,31,34 );;2*1H2/q;+2;;/p-2/t22-, 23-,25-;;;/m0.../s1; PYLITGZJEGACDE-GPELIKAGSA-L |
C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC =C4)([O])[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O )N6; O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O) N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[ N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4) ([O])[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H]( CS5)NC(=O)N6; O.O.[Cu].O=C(CCCC[C@@H]1SC [C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CC c4ccccn4 |
[CuII(biot-et-dpea)]2+ |
| 21456 | CU7 | 7 | C6 H15 O8 P | InChI=1S/C6H15O8P/c7-1-5( 9)3-13-15(11,12)14-4-6(10 )2-8/h5-10H,1-4H2,(H,11,1 2)/t5-,6+; LLCSXHMJULHSJN-OLQVQODUSA-N |
OC[C@H](O)CO[P](O)(=O)OC[C@H](O)CO; C(C( COP(OCC(CO)O)(O)=O)O)O; OC[CH](O)CO[P](O )(=O)OC[CH](O)CO; C(C(COP(=O)(O)OCC(CO)O )O)O; C([C@H](COP(=O)(O)OC[C@H](CO)O)O)O |
(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate |
| 21457 | CU8 CHEMBL4553089 |
4 | C14 H12 N4 O | InChI=1S/C14H12N4O/c1-9-3 -2-4-10(7-9)12-5-6-16-14- 11(13(15)19)8-17-18(12)14 /h2-8H,1H3,(H2,15,19); HNKGGVGQAVODNJ-UHFFFAOYSA-N |
Cc1cccc(c1)c2ccnc3n2ncc3C(=O)N; Cc1cccc( c1)c2ccnc3n2ncc3C(N)=O |
7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 21458 | CU9 CHEMBL1259 DB01336 ZINC000004097448 |
16 | C40 H48 N2 O6 | InChI=1S/C40H48N2O6/c1-41 (2)17-15-27-22-34(44-6)36 -24-30(27)31(41)19-25-9-1 2-29(13-10-25)47-40-38-28 (23-37(45-7)39(40)46-8)16 -18-42(3,4)32(38)20-26-11 -14-33(43-5)35(21-26)48-3 6/h9-14,21-24,31-32H,15-2 0H2,1-8H3/q+2/t31-,32+/m0 /s1; JFXBEKISTKFVAB-AJQTZOPKSA-N |
COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c( OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC [N+]6(C)C)cc5; C[N+]1(CCc2cc(c3cc2C1Cc4c cc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc (c(c7)O3)OC)(C)C)OC)C; O(c7ccc5cc7Oc1cc2 c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3O C)CC[N+](C)(C)C4C5)cc6)(C)C)C; COc1ccc2C [CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc (C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc 5; C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4) Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c (c7)O3)OC)(C)C)OC)C |
6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium; metocurine |
| 21459 | CUA | 371 | Cu2 | InChI=1S/2Cu; ALKZAGKDWUSJED-UHFFFAOYSA-N |
[Cu][Cu] | DINUCLEAR COPPER ION |
| 21460 | CUB | 3 | C5 H9 Cu Mo N O2 S | InChI=1S/C5H9NOS.Cu.Mo.O/ c1-2-3-4-6-5(7)8;;;/h2-4H 2,1H3;;;/q-3;+2;+6;; KNSQHRMNQABPBN-UHFFFAOYSA-N |
CCCCN([C@@]12O[Mo+4]1(=O)S2)[Cu+]; CCCCN (C12O[Mo+4]1(=O)S2)[Cu+]; CCCCN([Cu+])[C @@]12O[Mo+4]1(=O)S2; CCCCN([Cu+])[C]12O[ Mo+4]1(=O)S2; [Cu+]N(CCCC)C12O[Mo+4]2(=O )S1 |
CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER |
| 21461 | CUC CHEMBL382372 |
0 | C8 H15 N O2 | InChI=1/C8H15NO2/c9-7(8(1 0)11)6-4-2-1-3-5-6/h6-7H, 1-5,9H2,(H,10,11)/t7-/m0/ s1/f/h10H; WAMWSIDTKSNDCU-OXBADOFXDZ |
C1CCC(CC1)[C@@H](C(=O)O)N; N[C@@H](C1CCC CC1)C(O)=O; N[CH](C1CCCCC1)C(O)=O; C1CCC (CC1)C(C(=O)O)N; O=C(O)C(N)C1CCCCC1 |
CYCLOHEXYLGLYCYL |
| 21462 | CUD | 0 | C7 H10 N4 O3 | InChI=1S/C7H10N4O3/c8-4(6 (12)13)3-11-2-1-5(9)10-7( 11)14/h1-2,4H,3,8H2,(H,12 ,13)(H2,9,10,14)/t4-/m1/s 1; XRUZZWBPZICCSB-SCSAIBSYSA-N |
C1=CN(C(=O)N=C1N)CC(C(=O)O)N; N[C@H](CN1 C=CC(=NC1=O)N)C(O)=O; O=C1N=C(C=CN1CC(C( =O)O)N)N; N[CH](CN1C=CC(=NC1=O)N)C(O)=O; C1=CN(C(=O)N=C1N)C[C@H](C(=O)O)N |
3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine |
| 21463 | CUE CHEMBL30707 ZINC000000001219 |
9 | C15 H8 O5 | InChI=1S/C15H8O5/c16-7-1- 3-9-11(5-7)19-14-10-4-2-8 (17)6-12(10)20-15(18)13(9 )14/h1-6,16-17H; ZZIALNLLNHEQPJ-UHFFFAOYSA-N |
Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1; c1c c2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O; O=C3O c4cc(O)ccc4c2oc1c(ccc(O)c1)c23 |
Coumestrol; 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one |
| 21464 | CUF | 0 | C34 H38 Cu F2 N4 O4 | InChI=1S/C34H40F2N4O4.Cu/ c35-29-21-31(37-23-25-7-9 -27(19-33(25)41)43-17-15- 39-11-3-1-4-12-39)32(22-3 0(29)36)38-24-26-8-10-28( 20-34(26)42)44-18-16-40-1 3-5-2-6-14-40;/h7-10,19-2 4,41-42H,1-6,11-18H2;/q;+ 2/p-2/b37-23+,38-24+;; AXRKNIOXRLONLO-OHUAMDITSA-L |
Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1 )ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F; Fc1c c2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7 cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F; c1cc2c(c c1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[ N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F |
[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II); N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II) |
| 21465 | CUG | 1 | C14 H17 N5 O7 S2 | InChI=1S/C14H17N5O7S2/c1- 26-19-8(6-4-28-14(15)16-6 )10(21)17-9(13(24)25)11-1 8-7(12(22)23)5(2-20)3-27- 11/h4,9,11,18,20H,2-3H2,1 H3,(H2,15,16)(H,17,21)(H, 22,23)(H,24,25)/b19-8+/t9 -,11-/m1/s1; FGHIYDLJRRPQPG-AMEUCZBGSA-N |
CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO) C(=O)O)C(=O)O; CO/N=C(/C(=O)N[C@H]([C@@H ]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2; CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2 NC(=C(CS2)CO)C(=O)O)C(=O)O; CON=C(C(=O)N [CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2c sc(N)n2; N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS 1)C(\C(=N\OC)c2csc(N)n2)=O |
(2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| 21466 | CUH CHEMBL1527 ZINC000000225866 |
2 | C13 H10 O4 | InChI=1S/C13H10O4/c14-10- 7-6-9(12(16)13(10)17)11(1 5)8-4-2-1-3-5-8/h1-7,14,1 6-17H; HTQNYBBTZSBWKL-UHFFFAOYSA-N |
Oc1ccc(c(O)c1O)C(=O)c2ccccc2; c1ccc(cc1) C(=O)c2ccc(c(c2O)O)O |
2,3,4-Trihydroxybenzophenone |
| 21467 | CUK | 26 | Cu4 S2 | InChI=1S/4Cu.2S; PDBAWKBNXYUXTL-UHFFFAOYSA-N |
S1[Cu]S([Cu]1)([Cu])[Cu]; [Cu][S]1([Cu]) [Cu]S[Cu]1 |
[4Cu:2S] cluster |
| 21468 | CUL DB09131 |
0 | Cl2 Cu | InChI=1S/2ClH.Cu/h2*1H;/q ;;+2/p-2; ORTQZVOHEJQUHG-UHFFFAOYSA-L |
Cl[Cu]Cl | COPPER (II) CHLORIDE |
| 21469 | CUM | 4 | Cu H Mo O2 S | InChI=1S/Cu.Mo.H2O.O.S/h; ;1H2;;/q+1;+7;;;/p-1; VFYYAMWTODUIEV-UHFFFAOYSA-M |
[Cu+]S[Mo+6](=O)O; O[Mo+6](=O)S[Cu+] | CU(I)-S-MO(VI)(=O)OH CLUSTER |
| 21470 | CUN | 6 | Cu H Mo O2 S | InChI=1S/Cu.Mo.H2O.O.S/h; ;1H2;;/q+1;+5;;;/p-1; GIYZUGIRDQLYSY-UHFFFAOYSA-M |
O[Mo+4](=O)S[Cu+]; [Cu+]S[Mo+4](=O)O | CU(I)-S-MO(IV)(=O)OH CLUSTER |
| 21471 | CUO | 92 | Cu2 O2 | InChI=1S/2Cu.2O; PCGDDKBKPXANNY-UHFFFAOYSA-N |
O1[Cu]O[Cu]1 | CU2-O2 CLUSTER; CU-O2-CU LINKAGE |
| 21472 | CUP | 1 | C16 H13 Cu N O3 | InChI=1S/C16H15NO3.Cu/c18 -15-9-5-4-8-13(15)11-17-1 4(16(19)20)10-12-6-2-1-3- 7-12;/h1-9,11,14,18H,10H2 ,(H,19,20);/q;+2/p-2/b17- 11+;/t14-;/m0./s1; YEXSLHMEGKWMMU-VNKRLIBXSA-L |
c1ccc(cc1)C[C@H]2C(=O)O[Cu]3[N]2=Cc4cccc c4O3; O=C1O[Cu]Oc2ccccc2C=N[C@H]1Cc3cccc c3; c1ccc(cc1)CC2C(=O)O[Cu]3[N]2=Cc4cccc c4O3; O=C1O[Cu]Oc2ccccc2C=N[CH]1Cc3ccccc 3 |
(N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) |
| 21473 | CUQ CHEMBL2094324 ZINC000000262158 |
2 | C13 H10 O3 | InChI=1S/C13H10O3/c14-11- 7-6-10(8-12(11)15)13(16)9 -4-2-1-3-5-9/h1-8,14-15H; ARWCZKJISXFBGI-UHFFFAOYSA-N |
Oc1ccc(cc1O)C(=O)c2ccccc2; c1ccc(cc1)C(= O)c2ccc(c(c2)O)O |
[3,4-bis(oxidanyl)phenyl]-phenyl-methanone |
| 21474 | CUR ZINC000104896565 |
5 | C21 H20 O6 | InChI=1S/C21H20O6/c1-26-2 0-11-14(5-9-18(20)24)3-7- 16(22)13-17(23)8-4-15-6-1 0-19(25)21(12-15)27-2/h3- 13,22,24-25H,1-2H3/b7-3+, 8-4-,16-13-; ZIUSSTSXXLLKKK-JXTJPBKQSA-N |
COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c (c2)OC)O)/O; COc1cc(/C=C/C(O)=C/C(=O)\C= C/c2ccc(O)c(OC)c2)ccc1O; COc1cc(ccc1O)C= CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O; COc1cc(C =CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O; O =C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2c c(OC)c(O)cc2 |
(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one; Curcumin, enol form |
| 21475 | CUS | 1 | C13 H15 Cu N O3 | InChI=1S/C13H17NO3.Cu/c1- 9(2)7-11(13(16)17)14-8-10 -5-3-4-6-12(10)15;/h3-6,8 -9,11,15H,7H2,1-2H3,(H,16 ,17);/q;+2/p-2/b14-8+;/t1 1-;/m0./s1; KPMFLJZVJBUURT-GKNZWTILSA-L |
CC(C)C[CH]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2; CC(C)C[C@ @H]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C[C@H]1C (=O)O[Cu]2[N]1=Cc3ccccc3O2 |
(N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) |
| 21476 | CUT CHEMBL1392 ZINC000000225430 |
5 | C13 H10 O3 | InChI=1S/C13H10O3/c14-10- 6-7-11(12(15)8-10)13(16)9 -4-2-1-3-5-9/h1-8,14-15H; ZXDDPOHVAMWLBH-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)c2ccc(cc2O)O; Oc1ccc(c(O) c1)C(=O)c2ccccc2 |
[2,4-bis(oxidanyl)phenyl]-phenyl-methanone |
| 21477 | CUU | 8 | C10 H15 N5 O9 P2 | InChI=1S/C10H15N5O9P2/c11 -8-7-9(13-3-12-8)15(4-14- 7)10-6(16)1-5(23-10)2-22- 26(20,21)24-25(17,18)19/h 3-6,10,16H,1-2H2,(H,20,21 )(H2,11,12,13)(H2,17,18,1 9)/t5-,6+,10+/m0/s1; OBEBFUHFXYDSAW-BAJZRUMYSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3 )COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n (cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)( =O)O[P](O)(O)=O)C[C@H]3O; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[ CH]3O |
[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate |
| 21478 | CUV | 13 | Fe4 Ni S4 | InChI=1S/4Fe.Ni.4S; QGLWBXDZIHZONR-UHFFFAOYSA-N |
[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1; S1[Fe][S]2[ Fe]1S[Fe]2S[Fe][Ni] |
Fe(4)-Ni(1)-S(4) cluster, oxidized; C cluster, oxidized |
| 21479 | CUW ZINC000001708924 |
4 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c7-3-1 -2-4(9)5(8)6(10)11/h4-5,9 H,1-3,7-8H2,(H,10,11)/t4- ,5+/m1/s1; YSVMULOOWPBERR-UHNVWZDZSA-N |
NCCC[C@@H](O)[C@H](N)C(O)=O; NCCC[CH](O) [CH](N)C(O)=O; C(C[C@H]([C@@H](C(=O)O)N) O)CN; C(CC(C(C(=O)O)N)O)CN |
(2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid; 3-hydroxy-L-lysine |
| 21480 | CUX CHEMBL4539373 |
1 | C19 H19 Cl N4 O5 | InChI=1S/C19H19ClN4O5/c20 -11-3-1-10(2-4-11)13(26)1 6-14(27)15(28)19(29-16)24 -7-5-12-17(21-6-8-25)22-9 -23-18(12)24/h1-5,7-9,13- 16,19,26-28H,6H2,(H,21,22 ,23)/t13-,14+,15-,16-,19- /m1/s1; XDGPGIJAAMLWOB-PPLBCVRQSA-N |
c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O )O)O)O)Cl; O[C@H]1[C@@H](O)[C@@H](O[C@@H ]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncn c34; c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([ C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl; O[ CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc 2)n3ccc4c(NCC=O)ncnc34 |
2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal |
| 21481 | CUY | 10 | C42 H84 O2 | InChI=1S/C42H84O2/c1-3-5- 7-9-11-13-15-17-19-20-21- 22-23-24-25-27-29-31-33-3 5-37-39-41-44-42(43)40-38 -36-34-32-30-28-26-18-16- 14-12-10-8-6-4-2/h3-41H2, 1-2H3; JKKQRJTZBKHHOI-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC CCCCCCC; C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O )CCCCCCCCCCCCCCCCC |
tetracosyl octadecanoate |
| 21482 | CUZ DB03151 |
0 | Cu4 S | InChI=1S/4Cu.S; IGIWMDIIFLPFOP-UHFFFAOYSA-N |
S123[Cu]4[Cu]15[Cu]24[Cu]35; [Cu]|12|[Cu ]|34|[Cu]5|[Cu]|1|3[S]245 |
(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION |
| 21483 | CV0 | 2 | C34 H36 N4 O4 Rh | InChI=1S/C34H38N4O4.Rh/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;/h13-16H,7-12H2,1-6 H3,(H4,35,36,37,38,39,40, 41,42);/q;+2/p-2/b25-13-, 26-13-,27-14-,28-15-,29-1 4-,30-15-,31-16-,32-16-;; NFQMMXJPHNTZHQ-RGGAHWMASA-L |
CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C (C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2) C)CCC(=O)O)CC)C)C; CCC1=C(C)C2=Cc3n4[Rh] [N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=C c4c(C)c3CC)C(=C6CCC(O)=O)C)C; CCC1=C(C)C 2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O) C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C |
MESOPORPHYRIN IX CONTAINING Rh |
| 21484 | CV1 | 5 | C15 H21 Br N5 O13 P2 | InChI=1S/C15H20BrN5O13P2/ c16-15-19-6-11(17)20-3-18 -12(6)21(15)14-10(25)8(23 )5(33-14)2-31-36(28,29)34 -35(26,27)30-1-4-7(22)9(2 4)13(20)32-4/h3-5,7-10,13 -14,17,22-25H,1-2H2,(H2,2 6,27,28,29)/p-1/t4-,5-,7- ,8-,9-,10-,13-,14-/m1/s1; WDGMEOAIDHHBSJ-AIKIOGRUSA-M |
Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P] (O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1c nc23)[CH](O)[CH]4O; c1nc2c3c([n+]1[C@H]4 [C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC [C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O) O)O)O)O)O)N; Nc1c2nc(Br)n3[C@@H]4O[C@H]( CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C @H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H] 4O; c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP( =O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N ; Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP (=O)(OP(=O)(O)OCC5OC4C(O)C5O)O |
(2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide; 8-BROMO-CYCLIC-ADP-RIBOSE |
| 21485 | CV2 | 2 | C9 H12 N O3 P | InChI=1S/C9H12NO3P/c1-7(9 (10)14(11,12)13)8-5-3-2-4 -6-8/h2-6,9H,1,10H2,(H2,1 1,12,13)/t9-/m0/s1; JUVPNYIYKLIRHO-VIFPVBQESA-N |
C=C(c1ccccc1)[C@@H](N)P(=O)(O)O; N[CH](C (=C)c1ccccc1)[P](O)(O)=O; C=C(c1ccccc1)C (N)P(=O)(O)O; N[C@H](C(=C)c1ccccc1)[P](O )(O)=O |
(S)-(1-amino-2phenylallyl)phosphonic acid |
| 21486 | CV3 | 3 | C18 H13 F3 N2 O2 | InChI=1S/C18H13F3N2O2/c1- 23-15(10-11-6-8-12(9-7-11 )18(19,20)21)16(24)22-14- 5-3-2-4-13(14)17(23)25/h2 -10H,1H3,(H,22,24)/b15-10 -; NVEJUUHKRHQWHW-GDNBJRDFSA-N |
CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccc cc3C1=O; CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O) Nc3ccccc3C1=O; CN1C(=O)c2ccccc2NC(=O)\C1 =C\c3ccc(cc3)C(F)(F)F; CN1C(=O)c2ccccc2N C(=O)C1=Cc3ccc(cc3)C(F)(F)F |
(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione |
| 21487 | CV4 CHEMBL4102890 |
4 | C18 H16 F3 N5 O2 S | InChI=1S/C18H16F3N5O2S/c1 -22-29(27,28)15-4-2-3-14( 9-15)26-17-10-16(23-11-24 -17)25-13-7-5-12(6-8-13)1 8(19,20)21/h2-11,22H,1H3, (H2,23,24,25,26); UNIMPGVNGHKXEY-UHFFFAOYSA-N |
CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(c c3)C(F)(F)F; c1(cc(S(NC)(=O)=O)ccc1)Nc3c c(Nc2ccc(cc2)C(F)(F)F)ncn3; CN[S](=O)(=O )c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c 1 |
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide |
| 21488 | CV5 | 5 | C30 H32 N4 O5 | InChI=1S/C30H32N4O5/c1-39 -27-12-11-21(22-9-5-6-10- 23(22)27)18-33-14-13-26-2 4(19-33)29(32-34(26)15-16 -35)30(38)31-25(17-28(36) 37)20-7-3-2-4-8-20/h2-12, 25,35H,13-19H2,1H3,(H,31, 38)(H,36,37)/t25-/m0/s1; FEINFPMXJVPOSJ-VWLOTQADSA-N |
COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O) =O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(c2c1 cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O) c5ccccc5)C3; COc1ccc(c2c1cccc2)CN3CCc4c( c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C 3; COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H]( CC(O)=O)c4ccccc4)c3C2)c5ccccc15 |
(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid |
| 21489 | CV6 CHEMBL3544914 DB11712 ZINC000068206930 |
2 | C26 H27 F3 N2 O6 | InChI=1S/C26H27F3N2O6/c1- 24(2,13-33)22-8-14-7-18(1 7(27)10-19(14)31(22)11-16 (34)12-32)30-23(35)25(5-6 -25)15-3-4-20-21(9-15)37- 26(28,29)36-20/h3-4,7-10, 16,32-34H,5-6,11-13H2,1-2 H3,(H,30,35)/t16-/m1/s1; MJUVRTYWUMPBTR-MRXNPFEDSA-N |
CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F )(F)Oc5c4)c(F)cc2n1C[CH](O)CO; CC(C)(CO) c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4 )c(F)cc2n1C[C@@H](O)CO; CC(C)(CO)c1cc2cc (c(cc2n1CC(CO)O)F)NC(=O)C3(CC3)c4ccc5c(c 4)OC(O5)(F)F; CC(C)(CO)c1cc2cc(c(cc2n1C[ C@H](CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O 5)(F)F; CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3 ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO |
Tezacaftor |
| 21490 | CV7 CHEMBL4594374 ZINC000003931014 |
2 | C28 H38 O6 | InChI=1S/C28H38O6/c1-26-1 1-10-18(30)12-17(26)8-9-1 9-20-13-23-28(22(32)15-29 ,27(20,2)14-21(31)24(19)2 6)34-25(33-23)16-6-4-3-5- 7-16/h10-12,16,19-21,23-2 5,29,31H,3-9,13-15H2,1-2H 3/t19-,20-,21-,23+,24+,25 +,26-,27-,28+/m0/s1; OXPLANUPKBHPMS-ZXBNPROVSA-N |
C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C ]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CC CCC6; O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C 3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C; C[C@]1 2C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@] 2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O )C=C[C@]36C)O; CC12CC(C3C(C1CC4C2(OC(O4) C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O; C [C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C =C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C (=O)CO)C6CCCCC6 |
DESISOBUYTYRYL CICLESONIDE |
| 21491 | CV8 | 2 | C21 H30 N2 O5 | InChI=1S/C21H30N2O5/c1-15 -12-23(13-16(2)27-15)21(2 4)14-26-22-11-17-8-9-19(2 5-3)20(10-17)28-18-6-4-5- 7-18/h8-11,15-16,18H,4-7, 12-14H2,1-3H3/b22-11+/t15 -,16+; JEXHQZPMUKFOIV-RULQDBOMSA-N |
C[C@@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C/c2cc c(c(c2)OC3CCCC3)OC; CC1CN(CC(O1)C)C(=O)C ON=Cc2ccc(c(c2)OC3CCCC3)OC; COc1ccc(/C=N /OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCC C3; COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C) C2)cc1OC3CCCC3 |
2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone |
| 21492 | CV9 | 4 | C49 H71 N O12 | InChI=1S/C49H71NO12/c1-31 -21-15-11-14-18-26-43(54) 62-45(35(5)40(53)28-34(4) 51)32(2)22-16-12-13-17-24 -39(52)29-42(56-8)36(6)48 -50-38(30-59-48)23-19-20- 25-41(33(3)27-31)61-49-47 (58-10)46(57-9)44(55)37(7 )60-49/h11-27,30,32-37,39 -42,44-47,49,51-53,55H,28 -29H2,1-10H3/b13-12+,14-1 1+,21-15-,22-16-,23-19-,2 4-17+,25-20+,26-18-,31-27 +/t32-,33+,34-,35-,36+,37 +,39+,40-,41-,42+,44+,45+ ,46-,47+,49-/m0/s1; OVMUGRSUGHRYEC-QKLXNKFISA-N |
C[C@H]1/C=C\C=C\C=C\[C@H](C[C@H]([C@H](c 2nc(co2)/C=C\C=C\[C@@H]([C@@H](/C=C(/C=C \C=C\C=C/C(=O)O[C@H]1[C@@H](C)[C@H](C[C@ H](C)O)O)\C)C)O[C@H]3[C@@H]([C@H]([C@@H] ([C@H](O3)C)O)OC)OC)C)OC)O; CO[CH]1C[CH] (O)C=CC=CC=C[CH](C)[CH](OC(=O)C=CC=CC=CC (=C[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH] (OC)[CH]2OC)C=CC=Cc3coc(n3)[CH]1C)C)[CH] (C)[CH](O)C[CH](C)O; CO[C@@H]1C[C@H](O)\ C=C\C=C\C=C/[C@H](C)[C@@H](OC(=O)\C=C/C= C/C=C\C(=C\[C@@H](C)[C@@H](O[C@@H]2O[C@H ](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C\C=C/ c3coc(n3)[C@@H]1C)C)[C@@H](C)[C@@H](O)C[ C@H](C)O; CC1C=CC=CC=CC(CC(C(c2nc(co2)C= CC=CC(C(C=C(C=CC=CC=CC(=O)OC1C(C)C(CC(C) O)O)C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)OC)O |
(2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one |
| 21493 | CVA CHEMBL4204966 |
1 | C33 H40 N4 O5 | InChI=1S/C33H40N4O5/c1-42 -29-17-16-24(20-28(29)22- 12-14-23(15-13-22)32(40)3 5-21-30(39)34-18-19-38)31 -26-10-6-7-11-27(26)33(41 )37(36-31)25-8-4-2-3-5-9- 25/h6-7,12-17,20,25-27,38 H,2-5,8-11,18-19,21H2,1H3 ,(H,34,39)(H,35,40)/t26-, 27+/m0/s1; JLYZYBSDRODYRP-RRPNLBNLSA-N |
COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3 =NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35; COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3 =NN(C(=O)C4C3CC=CC4)C5CCCCCC5; COc1ccc(c c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O) [C@H]4[C@@H]3CC=CC4)C5CCCCCC5; COc1ccc(c c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCC CCC4)C(=O)[CH]5CC=CC[CH]35 |
2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide |
| 21494 | CVB CHEMBL139928 DB02503 ZINC000169745114 |
2 | C9 H9 B O4 | InChI=1S/C9H9BO4/c11-9(12 )6-3-7-1-4-8(5-2-7)10(13) 14/h1-6,13-14H,(H,11,12)/ b6-3+; IEMLKNHGGSYOMP-ZZXKWVIFSA-N |
O=C(O)\C=C\c1ccc(B(O)O)cc1; OB(O)c1ccc(C =CC(O)=O)cc1; B(c1ccc(cc1)\C=C\C(=O)O)(O )O; OB(O)c1ccc(\C=C\C(O)=O)cc1; B(c1ccc( cc1)C=CC(=O)O)(O)O |
4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID |
| 21495 | CVC | 0 | C9 H14 N3 O10 P V | InChI=1S/C9H12N3O8P.2H2O. V/c10-5-1-2-12(9(15)11-5) 8-7(14)6(13)4(20-8)3-19-2 1(16,17)18;;;/h1-2,4,6-8H ,3H2,(H2,10,11,15)(H2,16, 17,18);2*1H2;/q-2;;;+4/p- 2/t4-,6-,7-,8-;;;/m1.../s 1; RQEDDOKDPWKVRD-LLWADOMFSA-L |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)= O)[CH]3O[V](O)(O)O[CH]23; C1=CN(C(=O)N=C 1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O )O)O[V](O3)(O)O; C1=CN(C(=O)N=C1N)C2C3C( C(O2)COP(=O)(O)O)O[V](O3)(O)O; NC1=NC(=O )N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H ]3O[V](O)(O)O[C@@H]23 |
[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate |
| 21496 | CVD CHEMBL3799125 ZINC000001530579 |
3 | C24 H26 N2 O4 | InChI=1S/C24H26N2O4/c1-28 -21-10-4-5-11-22(21)29-14 -13-25-15-17(27)16-30-23- 12-6-9-20-24(23)18-7-2-3- 8-19(18)26-20/h2-12,17,25 -27H,13-16H2,1H3/t17-/m0/ s1; OGHNVEJMJSYVRP-KRWDZBQOSA-N |
COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccc cc4c23; O(c4ccccc4OCCNCC(O)COc3cccc2c3c1 c(cccc1)n2)C; COc1ccccc1OCCNC[C@@H](COc2 cccc3c2c4ccccc4[nH]3)O; COc1ccccc1OCCNC[ C@H](O)COc2cccc3[nH]c4ccccc4c23; COc1ccc cc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O |
(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL; CARVEDILOL |
| 21497 | CVE | 2 | C27 H27 N7 O7 | InChI=1S/C27H27N7O7/c1-15 (24(38)30-18(14-35)11-23( 36)37)34-26(40)21(13-33(2 )27(34)41)32-25(39)16-7-9 -17(10-8-16)29-22-12-28-1 9-5-3-4-6-20(19)31-22/h3- 10,12-13,15,18,35H,11,14H 2,1-2H3,(H,29,31)(H,30,38 )(H,32,39)(H,36,37)/t15-, 18+/m1/s1; FDRYWPYDHDHBBU-QAPCUYQASA-N |
C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4 ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O; C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3c nc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O )=O; CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN( C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3; C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C( =CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4 n3 |
(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid |
| 21498 | CVF CHEMBL4176770 |
4 | C17 H17 N O3 | InChI=1S/C17H17NO3/c1-12( 19)18-10-9-13-5-7-14(8-6- 13)15-3-2-4-16(11-15)17(2 0)21/h2-8,11H,9-10H2,1H3, (H,18,19)(H,20,21); OGVOCGQIMXHGHF-UHFFFAOYSA-N |
CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O; CC( =O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O |
3-[4-(2-acetamidoethyl)phenyl]benzoic acid |
| 21499 | CVG ZINC000008603112 |
1 | C5 H6 N2 O | InChI=1S/C5H6N2O/c1-4-2-3 -5(8)7-6-4/h2-3H,1H3,(H,7 ,8); QZWIXLPWMGHDDD-UHFFFAOYSA-N |
Cc1ccc(nn1)O; Cc1ccc(O)nn1; c1cc(O)nnc1C | 6-methylpyridazin-3-ol |
| 21500 | CVI CHEMBL459265 DB00406 ZINC000013763987 |
16 | C25 H30 N3 | InChI=1S/C25H30N3/c1-26(2 )22-13-7-19(8-14-22)25(20 -9-15-23(16-10-20)27(3)4) 21-11-17-24(18-12-21)28(5 )6/h7-18H,1-6H3/q+1; LGLFFNDHMLKUMI-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC (C=C3)=[N+](C)C; C(=C1/C=C\C(=[N+](/C)C) C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3; CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2) c3ccc(cc3)N(C)C |
CRYSTAL VIOLET |
| 21501 | CVJ CHEMBL4215840 |
5 | C20 H23 N3 O2 | InChI=1S/C20H23N3O2/c1-3- 19(24)22-13(2)14-6-8-16(9 -7-14)23-20(25)18-11-17(1 8)15-5-4-10-21-12-15/h4-1 0,12-13,17-18H,3,11H2,1-2 H3,(H,22,24)(H,23,25)/t13 -,17+,18-/m0/s1; KBYVLVXBCRUYTD-VHSSKADRSA-N |
CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C [C@@H]2c3cccnc3; c1cc(ccc1NC(C3C(c2cccnc 2)C3)=O)C(NC(CC)=O)C; CCC(=O)N[C@@H](C)c 1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1; C CC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3 ; CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2 c3cccnc3)cc1 |
(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
| 21502 | CVK | 4 | C24 H26 N2 O3 | InChI=1S/C24H26N2O3/c1-26 (2)16-17-6-4-7-19(14-17)2 5-21-11-10-18(15-23(21)27 -3)20-8-5-9-22-24(20)29-1 3-12-28-22/h4-11,14-15,25 H,12-13,16H2,1-3H3; LEFMIEUBWDMNAT-UHFFFAOYSA-N |
CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OC CO4; COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc 4OCCOc34 |
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline |
| 21503 | CVL CHEMBL2171456 ZINC000095556359 |
2 | C26 H32 N6 O4 | InChI=1S/C26H32N6O4/c1-17 (2)32-25(33)26(3,4)23(29- 32)19-10-13-21(34-5)22(16 -19)36-15-7-6-14-35-20-11 -8-18(9-12-20)24-27-30-31 -28-24/h8-13,16-17H,6-7,1 4-15H2,1-5H3,(H,27,28,30, 31); LSMMVMRAIOYJHV-UHFFFAOYSA-N |
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4 =NN(C(C)C)C(=O)C4(C)C; CC(C)N1C(=O)C(C(= N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4 )OC)(C)C |
5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
| 21504 | CVM ZINC000058632213 |
29 | C22 H40 O11 | InChI=1S/C22H40O11/c23-10 -13-15(25)16(26)18(28)22( 31-13)33-20-14(11-24)32-2 1(19(29)17(20)27)30-9-5-4 -8-12-6-2-1-3-7-12/h12-29 H,1-11H2/t13-,14-,15-,16+ ,17-,18-,19-,20-,21-,22-/ m1/s1; JRNQXDHDSXBSFV-WXFJLFHKSA-N |
C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C( C(O3)CO)O)O)O)O)O; C1CCC(CC1)CCCCO[C@H]2 [C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3 [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O) O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]( O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O )[C@@H](O)[C@@H]1O; O(CCCCC1CCCCC1)C3OC( C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; OC[CH ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3 CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O |
CYMAL-4; 4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE |
| 21505 | CVN CHEMBL4238437 |
2 | C15 H8 F6 N2 O2 | InChI=1S/C15H8F6N2O2/c16- 14(17,18)7-4-8(15(19,20)2 1)6-9(5-7)22-10-2-1-3-11- 12(10)13(24)23-25-11/h1-6 ,22H,(H,23,24); KVAIBQQTUBXORG-UHFFFAOYSA-N |
FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C( F)(F)F; c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C (F)(F)F)C(F)(F)F |
4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one |
| 21506 | CVO | 1 | C13 H24 F N3 O2 | InChI=1S/C13H24FN3O2/c14- 13(10-15)3-7-17(8-4-13)12 (18)19-9-11-1-5-16-6-2-11 /h11,16H,1-10,15H2; DOWIQGRBTWGHLC-UHFFFAOYSA-N |
NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2; C1CNCCC1 COC(=O)N2CCC(CC2)(CN)F |
piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate |
| 21507 | CVP CHEMBL4209227 |
3 | C26 H30 N6 O2 | InChI=1S/C26H30N6O2/c33-2 5(23-7-3-21(4-8-23)19-32- 14-12-27-13-15-32)29-17-2 0-5-9-24(10-6-20)31-26(34 )30-18-22-2-1-11-28-16-22 /h1-11,16,27H,12-15,17-19 H2,(H,29,33)(H2,30,31,34); UPQVXXVUUYBILK-UHFFFAOYSA-N |
c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc (cc3)CN4CCNCC4; c1(ccc(cc1)CNC(c3ccc(CN2 CCNCC2)cc3)=O)NC(=O)NCc4cnccc4; O=C(NCc1 cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3 )cc2 |
4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide |
| 21508 | CVQ CHEMBL5084426 |
1 | C27 H24 F2 N6 O4 | InChI=1S/C27H24F2N6O4/c1- 37-23-13-30-8-7-21(23)32- 26-24(38-2)14-31-27(33-26 )25-17-5-3-4-6-22(17)35(3 4-25)15-18-19(28)11-16(12 -20(18)29)39-10-9-36/h3-8 ,11-14,36H,9-10,15H2,1-2H 3,(H,30,31,32,33); QVOGVAVHOLLLAZ-UHFFFAOYSA-N |
COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5 c(cc(cc5F)OCCO)F)OC; COc1cnccc1Nc2nc(ncc 2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35 |
2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol |
| 21509 | CVR | 1 | C16 H23 N5 O12 P2 | InChI=1S/C16H23N5O12P2/c1 7-14-9-15-19-5-20(14)7-1- 6(10(22)11(7)23)2-30-34(2 6,27)33-35(28,29)31-3-8-1 2(24)13(25)16(32-8)21(15) 4-18-9/h4-8,10-13,16-17,2 2-25H,1-3H2,(H,26,27)(H,2 8,29)/b17-14+/t6-,7-,8-,1 0-,11+,12-,13-,16-/m1/s1; WXTUXMLWWNQYJT-BKYLUIDASA-N |
c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C C(C(C5O)O)N(C2=N)C=N3)O)O)O)O; O=P4(OCC5 C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C (O)C3O)COP(=O)(O)O4)C5)O; [H]/N=C/1\c2c3 n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@ @](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3) [C@@H]([C@@H]5O)O)O)O)O)O; O[CH]1[CH](O) [CH]2C[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH] 3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc 45; O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P]( O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O) [C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45 |
Cyclic adenosine 5'-diphosphocarbocyclic ribose |
| 21510 | CVT | 1 | C21 H20 N2 O4 | InChI=1S/C21H20N2O4/c1-25 -18-11-16(12-19(26-2)20(1 8)27-3)21(24)23-22-13-15- 9-6-8-14-7-4-5-10-17(14)1 5/h4-13H,1-3H3,(H,23,24)/ b22-13+; MMNQIKXMVWECIH-LPYMAVHISA-N |
COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc2 3; COc1cc(cc(c1OC)OC)C(=O)NN=Cc2cccc3c2c ccc3; COc1cc(cc(OC)c1OC)C(=O)N\N=C\c2ccc c3ccccc23; COc1cc(cc(c1OC)OC)C(=O)N/N=C/ c2cccc3c2cccc3 |
3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide |
| 21511 | CVU ZINC000100028895 |
2 | C6 H12 O5 | InChI=1S/C6H12O5/c1-3(8)5 (10)6(11)4(9)2-7/h3,5-8,1 0-11H,2H2,1H3/t3-,5+,6-/m 0/s1; QZNPNKJXABGCRC-LFRDXLMFSA-N |
C[CH](O)[CH](O)[CH](O)C(=O)CO; C[C@H](O) [C@@H](O)[C@@H](O)C(=O)CO; O=C(C(O)C(O)C (O)C)CO; CC(C(C(C(=O)CO)O)O)O; C[C@@H]([ C@H]([C@H](C(=O)CO)O)O)O |
L-Fuculose open form; 6-deoxy-L-tagatose |
| 21512 | CVV CHEMBL5431513 |
2 | C27 H27 I N2 O3 | InChI=1S/C27H27IN2O3/c28- 18-3-1-2-17(12-18)26(32)2 9-20-8-7-19-21-13-16-6-9- 22(31)24-23(16)27(19,25(2 0)33-24)10-11-30(21)14-15 -4-5-15/h1-3,6-9,12,15,19 -21,25,31H,4-5,10-11,13-1 4H2,(H,29,32)/t19-,20+,21 +,25-,27-/m0/s1; WTIFKSFIQUZRRN-JXGKSYOJSA-N |
Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I )c5)[CH]6Oc1c2[C]46CCN3CC7CC7; N(C4C=CC1 C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc (ccc7)I)=O; Oc1ccc2C[C@@H]3[C@@H]4C=C[C@ @H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46 CCN3CC7CC7; c1cc(cc(c1)I)C(=O)N[C@@H]2C= C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)C CN4CC7CC7)O; c1cc(cc(c1)I)C(=O)NC2C=CC3C 4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O |
N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide |
| 21513 | CVW CHEMBL331241 ZINC000000066085 |
4 | C11 H14 N2 | InChI=1S/C11H14N2/c1-8-2- 3-11-10(6-8)9(4-5-12)7-13 -11/h2-3,6-7,13H,4-5,12H2 ,1H3; PYOUAIQXJALPKW-UHFFFAOYSA-N |
Cc1ccc2[nH]cc(CCN)c2c1; Cc1ccc2c(c1)c(c[ nH]2)CCN |
2-(5-methyl-1~{H}-indol-3-yl)ethanamine |
| 21514 | CVX | 1 | C5 H13 O3 P | InChI=1S/C5H13O3P/c1-3-4- 5-8-9(2,6)7/h3-5H2,1-2H3, (H,6,7); GZUFHXSFPZCNJA-UHFFFAOYSA-N |
CCCCOP(=O)(C)O; O=P(O)(OCCCC)C; CCCCO[P@ @](=O)(C)O; CCCCO[P](C)(O)=O |
O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP |
| 21515 | CVY | 1 | C27 H18 F7 N7 O2 | InChI=1S/C27H18F7N7O2/c1- 41-12-13(11-35-41)23-18-9 -15(4-7-21(18)39-40-23)36 -24(42)17-5-3-16(10-19(17 )27(32,33)34)37-25(43)38- 22-8-14(26(29,30)31)2-6-2 0(22)28/h2-12H,1H3,(H,36, 42)(H,39,40)(H2,37,38,43); WTEUURGWUPJVOA-UHFFFAOYSA-N |
Cn1cc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)c4ccc( cc4C(F)(F)F)NC(=O)Nc5cc(ccc5F)C(F)(F)F; Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O )Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23 |
4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide |
| 21516 | CVZ | 2 | C33 H44 N6 O6 | InChI=1S/C33H44N6O6/c1-4- 34(25-28-16-8-10-18-30(28 )38(42)43)20-12-6-14-22-3 6-27(3)24-32(40)37(33(36) 41)23-15-7-13-21-35(5-2)2 6-29-17-9-11-19-31(29)39( 44)45/h8-11,15-19,23-24H, 4-7,12-14,20-22,25-26H2,1 -3H3/b23-15+; WVBROKGEXVFXBW-HZHRSRAPSA-N |
CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc 2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[ O-]; CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCC N(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N +](=O)[O-]; CCN(CCCCCN1C(=CC(=O)N(\C=C\C CCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3c cccc3[N+]([O-])=O; CCN(CCCCCN1C(=CC(=O)N (C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C )Cc3ccccc3[N+]([O-])=O |
3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione |
| 21517 | CW0 CHEMBL5947082 |
1 | C22 H32 F N3 O2 | InChI=1S/C22H32FN3O2/c23- 22(16-25-20-14-19(20)18-4 -2-1-3-5-18)8-12-26(13-9- 22)21(27)28-15-17-6-10-24 -11-7-17/h1-5,17,19-20,24 -25H,6-16H2/t19-,20+/m0/s 1; CMYNDDNZDLGSJZ-VQTJNVASSA-N |
c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(= O)OCC4CCNCC4)F; FC1(CCN(CC1)C(=O)OCC2CCN CC2)CN[C@@H]3C[C@H]3c4ccccc4; c1ccc(cc1) C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F; FC1 (CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4 ccccc4 |
piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate |
| 21518 | CW1 | 2 | C34 H52 O12 | InChI=1S/C34H52O12/c1-18( 2)20-8-10-31(4)14-22-21(9 -11-33(22,38)16-40-7)19(3 )25(36)27(24(20)31)43-29- 26(37)28-34(23(42-29)15-3 9-6)45-30(44-28)32(5,46-3 4)12-13-41-17-35/h14,17-1 9,21,23,25-30,36-38H,8-13 ,15-16H2,1-7H3/b22-14+/t1 9-,21+,23+,25-,26-,27-,28 -,29-,30+,31-,32+,33+,34- /m1/s1; CNGPQGIMXIOGEW-PHTTWUKLSA-N |
C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC( =C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5 [C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CC OC=O)O)C(C)C)C)(COC)O; COC[CH]1O[CH](O[C H]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[ C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O [C]15O[C]6(C)CCOC=O; COC[C@@H]1O[C@H](O[ C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(CO C)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O) [C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O; C C1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C( O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(C OC)O; O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C (C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4 COC)C |
Cotylenin A |
| 21519 | CW2 CHEMBL3276621 ZINC000006845427 |
4 | C12 H20 Cl4 N2 O2 | InChI=1S/C12H20Cl4N2O2/c1 3-9(14)11(19)17-7-5-3-1-2 -4-6-8-18-12(20)10(15)16/ h9-10H,1-8H2,(H,17,19)(H, 18,20); FAOMZVDZARKPFJ-UHFFFAOYSA-N |
C(Cl)(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl; Cl C(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl; C(CCCC NC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl |
N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide) |
| 21520 | CW3 CHEMBL236011 ZINC000003913732 |
1 | C10 H12 N2 O4 | InChI=1S/C10H12N2O4/c1-2- 5-11-8-4-3-7(10(13)14)6-9 (8)12(15)16/h3-4,6,11H,2, 5H2,1H3,(H,13,14); OVDGUTHABMXVMI-UHFFFAOYSA-N |
CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O; CCCNc1 ccc(cc1[N+]([O-])=O)C(O)=O |
3-nitro-4-(propylamino)benzoic acid; 68740-31-8 |
| 21521 | CW4 | 1 | C16 H16 N2 O2 | InChI=1S/C16H16N2O2/c1-4- 11-9-17-10-18(11)14-12-7- 5-6-8-13(12)15(19)20-16(1 4,2)3/h4-10,14H,1H2,2-3H3 /t14-/m1/s1; OENGIJBYVFYSCZ-CQSZACIVSA-N |
CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C; CC1 (C(c2ccccc2C(=O)O1)n3cncc3C=C)C; c1cc2C( C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C; CC1(C )OC(=O)c2ccccc2[C@H]1n3cncc3C=C; CC1([C@ @H](c2ccccc2C(=O)O1)n3cncc3C=C)C |
(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one |
| 21522 | CW5 CHEMBL5078790 |
2 | C20 H21 Cl2 N7 O3 | InChI=1S/C20H21Cl2N7O3/c1 -11(32-2)18-14(10-23-16-8 -15(22)27-29(16)18)26-20( 31)25-12-7-13(21)17(24-9- 12)19(30)28-5-3-4-6-28/h7 -11H,3-6H2,1-2H3,(H2,25,2 6,31)/t11-/m0/s1; OJTGJRAKRGEDPI-NSHDSACASA-N |
C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c (nc3)C(=O)N4CCCC4)Cl)OC; CO[CH](C)c1n2nc (Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4C CCC4; CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O) Nc3cnc(c(Cl)c3)C(=O)N4CCCC4; CC(c1c(cnc2 n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC 4)Cl)OC |
1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea |
| 21523 | CW6 | 1 | C15 H15 F O2 | InChI=1S/C15H15FO2/c1-15( 2,10-3-6-12(17)7-4-10)11- 5-8-14(18)13(16)9-11/h3-9 ,17-18H,1-2H3; XMEGCBLYVCFWLJ-UHFFFAOYSA-N |
CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O; CC(C)( c1ccc(O)cc1)c2ccc(O)c(F)c2 |
2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol |
| 21524 | CW7 ZINC000098208768 |
1 | C33 H50 O11 | InChI=1S/C33H50O11/c1-16( 2)18-8-10-30(4)12-20-19(9 -11-32(20,36)15-38-7)17(3 )24(34)26(23(18)30)41-28- 25(35)27-33(22(40-28)13-3 7-6)43-29(42-27)31(5,44-3 3)21-14-39-21/h16,19-22,2 4-29,34-36H,3,8-15H2,1-2, 4-7H3/t19-,20-,21-,22+,24 +,25-,26+,27+,28+,29-,30+ ,31-,32-,33+/m0/s1; RDLDGZYPMBFDRW-RCXLAMTFSA-N |
O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C (O)(COC)CCC3\C(=C)C2O)OC(C46O5)COC)(C7OC 7)C; CC(C)C1=C2[C@H]([C@@H](C(=C)[C@@H]3 CC[C@@]([C@H]3C[C@]2(CC1)C)(COC)O)O)O[C@ @H]4[C@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@ H](O5)[C@](O6)(C)[C@@H]7CO7)O; COC[CH]1O [CH](O[CH]2[CH](O)C(=C)[CH]3CC[C](O)(COC )[CH]3C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH] 5O[CH]6O[C]15O[C]6(C)[CH]7CO7; COC[C@H]1 O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@] (O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[ C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[ C@@H]7CO7; CC(C)C1=C2C(C(C(=C)C3CCC(C3CC 2(CC1)C)(COC)O)O)OC4C(C5C6(C(O4)COC)OC(O 5)C(O6)(C)C7CO7)O |
Cotylenin A; (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol |
| 21525 | CW8 | 7 | C13 H20 F N3 O | InChI=1S/C13H20FN3O/c14-1 0-6-11(7-15)17(8-10)13(18 )12(16)9-4-2-1-3-5-9/h9-1 2H,1-6,8,16H2/t10-,11-,12 -/m0/s1; PITTXTFNBYNBSG-SRVKXCTJSA-N |
N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N; FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1; C1CCC (CC1)C(C(=O)N2CC(CC2C#N)F)N; C1CCC(CC1)[ C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N; N[C@ @H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N |
(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile |
| 21526 | CW9 | 1 | C21 H28 Br N5 O4 | InChI=1S/C21H28BrN5O4/c1- 13-18(19-16(30-5)11-15(22 )12-17(19)31-6)20-23-14(2 )24-21(27(20)25-13)26(7-9 -28-3)8-10-29-4/h11-12H,7 -10H2,1-6H3; HRAPPNKLKGTORN-UHFFFAOYSA-N |
COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc( Br)cc3OC; Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC) C)c3c(cc(cc3OC)Br)OC |
8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine |
| 21527 | CWA CHEMBL4072669 |
1 | C15 H14 F2 N2 O2 | InChI=1S/C15H14F2N2O2/c1- 15(2)12(19-8-18-7-11(19)1 3(16)17)9-5-3-4-6-10(9)14 (20)21-15/h3-8,12-13H,1-2 H3/t12-/m1/s1; LAMQMSRGFJHTEW-GFCCVEGCSA-N |
CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F; c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F; CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F; C C1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C; CC1 ([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C |
(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one |
| 21528 | CWB CHEMBL1290003 DB00889 ZINC000100018854 |
29 | C18 H24 N4 O | InChI=1S/C18H24N4O/c1-21- 13-6-5-7-14(21)11-12(10-1 3)19-18(23)17-15-8-3-4-9- 16(15)22(2)20-17/h3-4,8-9 ,12-14H,5-7,10-11H2,1-2H3 ,(H,19,23)/t12-,13+,14-; MFWNKCLOYSRHCJ-BTTYYORXSA-N |
CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4 ccccc34; O=C(c2nn(c1ccccc12)C)NC4CC3N(C) C(CCC3)C4; Cn1c2ccccc2c(n1)C(=O)NC3C[C@H ]4CCC[C@@H](C3)N4C; Cn1c2ccccc2c(n1)C(=O )NC3CC4CCCC(C3)N4C; CN1[CH]2CCC[CH]1CC(C 2)NC(=O)c3nn(C)c4ccccc34 |
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide; GRANISETRON |
| 21529 | CWC CHEMBL3425950 ZINC000230520996 |
4 | C19 H22 N4 O | InChI=1S/C19H22N4O/c1-23( 2)10-4-7-19(24)22-15-11-1 4(12-20-13-15)16-5-3-6-18 -17(16)8-9-21-18/h3,5-6,8 -9,11-13,21H,4,7,10H2,1-2 H3,(H,22,24); QVBOWRMZONBBIK-UHFFFAOYSA-N |
O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C; C N(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3; CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc2 3 |
4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide |
| 21530 | CWD CHEMBL121388 |
4 | C7 H8 Cl N3 O4 | InChI=1S/C7H8ClN3O4/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; HEHLSRRDKJVHOM-BYPYZUCNSA-N |
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Cl; N [C@@H](CN1C=C(Cl)C(=O)NC1=O)C(O)=O; O=C( O)C(N)CN1C=C(Cl)C(=O)NC1=O; C1=C(C(=O)NC (=O)N1CC(C(=O)O)N)Cl; N[CH](CN1C=C(Cl)C( =O)NC1=O)C(O)=O |
3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine; chlorowillardiine |
| 21531 | CWE ZINC000000001785 |
11 | C15 H12 O5 | InChI=1S/C15H12O5/c16-9-3 -1-8(2-4-9)13-7-12(19)15- 11(18)5-10(17)6-14(15)20- 13/h1-6,13,16-18H,7H2/t13 -/m1/s1; FTVWIRXFELQLPI-CYBMUJFWSA-N |
Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2; c1cc(ccc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)O ; c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O; O c1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2 |
R-naringenin |
| 21532 | CWF | 2 | C9 H19 N O2 | InChI=1S/C9H19NO2/c1-8(10 )6-4-2-3-5-7-9(11)12/h8H, 2-7,10H2,1H3,(H,11,12)/t8 -/m0/s1; VXBHEKXWXPQBQM-QMMMGPOBSA-N |
C[C@H](N)CCCCCCC(O)=O; C[C@@H](CCCCCCC(= O)O)N; C[CH](N)CCCCCCC(O)=O; CC(CCCCCCC( =O)O)N |
(8S)-8-azanylnonanoic acid |
| 21533 | CWG | 1 | C13 H13 Cl N2 O | InChI=1S/C13H13ClN2O/c1-8 -9(2)13(17-3)16-15-12(8)1 0-4-6-11(14)7-5-10/h4-7H, 1-3H3; PROOZMFBOUKEMX-UHFFFAOYSA-N |
Cc1c(c(nnc1c2ccc(cc2)Cl)OC)C; COc1nnc(c( C)c1C)c2ccc(Cl)cc2; c1(c(C)c(c(OC)nn1)C) c2ccc(cc2)Cl |
3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine |
| 21534 | CWH | 4 | C27 H49 N O8 | InChI=1S/C27H49NO8/c1-16( 7-10-22(31)11-8-17(2)13-1 4-28-26(33)20(5)29)9-12-2 3(35-21(6)30)15-24-18(3)2 5(32)19(4)27(34)36-24/h16 -20,22-24,27,29,31,34H,7- 15H2,1-6H3,(H,28,33)/t16- ,17+,18-,19+,20+,22+,23+, 24-,27+/m1/s1; OEJUFLVQZDMQAY-BVGDNXMFSA-N |
C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C @H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O )[C@H](C)O)O)OC(=O)C; CC1C(OC(C(C1=O)C)O )CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(= O)C; C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O )CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@ @H](C)C(=O)[C@@H]1C)OC(C)=O; C[CH](CCNC( =O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[C H]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O |
[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate; LC-KA05 |
| 21535 | CWI | 4 | C10 H25 O18 P3 | InChI=1S/C10H25O18P3/c11- 5(1-25-29(17,18)19)9(15)7 (13)3-27-31(23,24)28-4-8( 14)10(16)6(12)2-26-30(20, 21)22/h5-16H,1-4H2,(H,23, 24)(H2,17,18,19)(H2,20,21 ,22)/t5-,6+,7+,8-,9-,10+; WSKFFGXJZASWLI-UXAOAXNSSA-N |
O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)CO [P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P ](O)(O)=O; O[CH](CO[P](O)(O)=O)[CH](O)[C H](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O) CO[P](O)(O)=O; C(C(C(C(COP(=O)(O)OCC(C(C (COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)O; C([ C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H] ([C@H](COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O) O |
[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate |
| 21536 | CWJ CHEMBL4850447 ZINC000000135257 |
2 | C10 H11 N O | InChI=1S/C10H11NO/c1-7-5- 8-6-9(12-2)3-4-10(8)11-7/ h3-6,11H,1-2H3; VSWGLJOQFUMFOQ-UHFFFAOYSA-N |
COc1ccc2[nH]c(C)cc2c1; c12ccc(cc1cc(C)n2 )OC; Cc1cc2cc(ccc2[nH]1)OC |
5-methoxy-2-methyl-1H-indole |
| 21537 | CWK CHEMBL3417101 ZINC000220950710 |
1 | C19 H18 Cl N O6 | InChI=1S/C19H18ClNO6/c20- 13-7-12(11-3-1-10(8-21)2- 4-11)5-6-14(13)26-19-18(2 5)17(24)16(23)15(9-22)27- 19/h1-7,15-19,22-25H,9H2/ t15-,16-,17+,18+,19+/m1/s 1; NJQGFQIHQPLUNX-GFEQUFNTSA-N |
OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N) [CH](O)[CH](O)[CH]1O; N#Cc1ccc(cc1)c3ccc (OC2OC(C(O)C(O)C2O)CO)c(Cl)c3; c1cc(ccc1 C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O ; c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@ H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C@ H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@ @H](O)[C@@H](O)[C@@H]1O |
3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile |
| 21538 | CWL ZINC000003870894 |
1 | C11 H21 N O4 | InChI=1S/C11H21NO4/c1-8(1 2)9(7-11(15)16)5-3-2-4-6- 10(13)14/h8-9H,2-7,12H2,1 H3,(H,13,14)(H,15,16)/t8- ,9-/m1/s1; NHQUUILSXUJSSP-RKDXNWHRSA-N |
C[C@@H](N)[C@H](CCCCCC(O)=O)CC(O)=O; C[C @H]([C@H](CCCCCC(=O)O)CC(=O)O)N; CC(C(CC CCCC(=O)O)CC(=O)O)N; C[CH](N)[CH](CCCCCC (O)=O)CC(O)=O |
(3R)-3-[(1R)-1-azanylethyl]nonanedioic acid |
| 21539 | CWM ZINC000076209601 |
2 | C8 H8 N2 O | InChI=1S/C8H8N2O/c1-5-9-6 -3-2-4-7(11)8(6)10-5/h2-4 ,11H,1H3,(H,9,10); HLPAESMITTURFN-UHFFFAOYSA-N |
Cc1[nH]c2c(O)cccc2n1; c1c(O)c2nc(C)nc2cc 1; Cc1[nH]c2c(n1)cccc2O |
2-methyl-1H-benzimidazol-7-ol |
| 21540 | CWN | 0 | C58 H71 N20 O10 S | InChI=1S/C58H70N20O10S/c1 -33-49(62-32-89-33)57(87) 67-38-23-44(76(8)29-38)55 (85)65-36-21-42(74(6)27-3 6)53(83)63-34-19-40(72(4) 25-34)51(81)60-15-11-13-4 8(80)69-46-31-78(10)50(70 -46)58(88)68-39-24-45(77( 9)30-39)56(86)66-37-22-43 (75(7)28-37)54(84)64-35-2 0-41(73(5)26-35)52(82)61- 17-14-47(79)59-16-12-18-7 1(2)3/h19-32H,11-18H2,1-1 0H3,(H,59,79)(H,60,81)(H, 61,82)(H,63,83)(H,64,84)( H,65,85)(H,66,86)(H,67,87 )(H,68,88)(H,69,80)/p+1; HKFXWRQIBKGGHN-UHFFFAOYSA-O |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc 4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc5cn(C)c( n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C (=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+]( C)C; Cc1c(ncs1)C(=O)Nc2cc(n(c2)C)C(=O)Nc 3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC( =O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7 cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O )NCCC[NH+](C)C)C |
NtMe polyamide |
| 21541 | CWO | 1 | Co H2 O61 P2 W17 | InChI=1S/Co.2HO4P.17H2O.3 6O.17W/c;2*1-5(2,3)4;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;/h;2*5H;17 *1H2;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;/q;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;17*+1/p-17; MRXRADKQNKKZNK-UHFFFAOYSA-A |
[O][W]1234O[Co]56O[W]78(O1)(O2P91O2[W]%1 0%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W ]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O [W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12 )(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1 )(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1 )(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O] )[O])[O])[O])[O])[O])[O])[O])[O])[O])[O] )[O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O. O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12 O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%1 6%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W ]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8) (O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O% 22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O %14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O 6; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[ PH]23O[W]456O[Co@@]78O[W]9%10O[W]%11%12O [W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16 %17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W] %22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)( O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%2 2)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O% 14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6 |
Co(II)-substituted Wells-Dawson |
| 21542 | CWP | 2 | C13 H16 N6 | InChI=1S/C13H16N6/c1-8-4- 5-11-12(15-8)17-13(16-11) 14-7-10-6-9(2)18-19(10)3/ h4-6H,7H2,1-3H3,(H2,14,15 ,16,17); CZOWPFJOPIQOCT-UHFFFAOYSA-N |
Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2; Cc1ccc 2c(n1)[nH]c(n2)NCc3cc(nn3C)C; c1(nc2c(n1 )ccc(C)n2)NCc3cc(C)nn3C |
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine |
| 21543 | CWQ | 6 | C29 H37 N4 O2 | InChI=1S/C29H36N4O2/c1-31 (2)15-16-33(29(35)26-13-1 2-22-10-5-11-27(34)28(22) 30-26)20-21-7-6-14-32(19- 21)25-17-23-8-3-4-9-24(23 )18-25/h3-5,8-13,21,25,34 H,6-7,14-20H2,1-2H3/p+1/t 21-/m1/s1; JJYUCJIZTWRMMC-OAQYLSRUSA-O |
C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3 C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+](C)CCN( C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5c ccc(O)c5n4; C[NH+](C)CCN(CC1CCCN(C1)C2Cc 3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+] (C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(= O)c4ccc5cccc(O)c5n4 |
2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium |
| 21544 | CWR ZINC000103537506 |
0 | C6 H8 N2 O3 | InChI=1S/C6H8N2O3/c1-4-6( 11)8(3-7-4)2-5(9)10/h2-3H 2,1H3,(H,9,10); PQCLFXQUIHKATH-UHFFFAOYSA-N |
CC1=NCN(CC(O)=O)C1=O; CC1=NCN(C1=O)CC(=O )O; O=C1C(=NCN1CC(=O)O)C |
(4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid; (ALA-SER-GLY) CHROMOPHORE |
| 21545 | CWS ZINC000005589376 |
4 | C9 H9 N3 | InChI=1S/C9H9N3/c1-6-2-3- 8-7(4-6)9(10)12-5-11-8/h2 -5H,1H3,(H2,10,11,12); QLGGAJVPIQZKIJ-UHFFFAOYSA-N |
Cc1ccc2ncnc(N)c2c1; Cc1ccc2c(c1)c(ncn2)N ; n2c1c(cc(cc1)C)c(nc2)N |
6-METHYLQUINAZOLIN-4-AMINE |
| 21546 | CWT CHEMBL1802844 ZINC000072108873 |
1 | C15 H17 N3 O3 | InChI=1S/C15H17N3O3/c1-9( 2)16-15-17-11(14(19)18(15 )3)6-10-4-5-12-13(7-10)21 -8-20-12/h4-7,9H,8H2,1-3H 3,(H,16,17)/b11-6-; ILLXEUXWCCUOCH-WDZFZDKYSA-N |
CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C; CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C; CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C; CC (C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C; O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C |
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one; Leucettine L4 |
| 21547 | CWU ZINC000095920907 |
4 | C18 H16 O5 | InChI=1S/C18H16O5/c19-14- 8-10-3-1-2-4-12(10)13(14) 7-11-5-6-15-17(23-9-22-15 )16(11)18(20)21/h1-6,13-1 4,19H,7-9H2,(H,20,21)/t13 -,14+/m0/s1; FKYANCWJUDZVNQ-UONOGXRCSA-N |
c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O) O)OCO4)O; O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCO c4c3C(O)=O; O[C@@H]1Cc2ccccc2[C@@H]1Cc3c cc4OCOc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc 4c(c3C(=O)O)OCO4)O; O=C(O)c1c(ccc2OCOc12 )CC4c3ccccc3CC4O |
5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| 21548 | CWV CHEMBL5425528 |
1 | C15 H13 B N2 O2 | InChI=1S/C15H13BN2O2/c17- 15-14-5-4-11(8-12(14)6-7- 18-15)10-2-1-3-13(9-10)16 (19)20/h1-9,19-20H,(H2,17 ,18); CCUGLTODPQTEBR-UHFFFAOYSA-N |
B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O; Nc1n ccc2cc(ccc12)c3cccc(c3)B(O)O; B(O)(O)c3c ccc(c2cc1ccnc(N)c1cc2)c3 |
[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid |
| 21549 | CWW CHEMBL4449908 |
1 | C17 H16 Br N7 O2 | InChI=1S/C17H16BrN7O2/c1- 2-20-17(27)24-15-6-14(25- 10-11(18)7-22-25)13(9-21- 15)16(26)23-12-4-3-5-19-8 -12/h3-10H,2H2,1H3,(H,23, 26)(H2,20,21,24,27); MHDUFODFABPRAE-UHFFFAOYSA-N |
CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3 cccnc3; CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccn c2)n3cc(cn3)Br |
4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide |
| 21550 | CWX CHEMBL3417107 |
1 | C19 H23 N O8 S | InChI=1S/C19H23NO8S/c1-20 -29(25,26)14-8-4-12(5-9-1 4)11-2-6-13(7-3-11)27-19- 18(24)17(23)16(22)15(10-2 1)28-19/h2-9,15-24H,10H2, 1H3/t15-,16-,17+,18-,19+/ m1/s1; CVQPQNFDTNLHAE-FQBWVUSXSA-N |
CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C( C(O3)CO)O)O)O; O=S(=O)(NC)c1ccc(cc1)c3cc c(OC2OC(C(O)C(O)C2O)CO)cc3; CN[S](=O)(=O )c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H] (O)[C@H](O)[C@H]3O)cc2; CNS(=O)(=O)c1ccc (cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H ]([C@H](O3)CO)O)O)O; CN[S](=O)(=O)c1ccc( cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[ CH]3O)cc2 |
4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide |
| 21551 | CWY CHEMBL4081453 |
3 | C16 H18 N2 O6 | InChI=1S/C16H18N2O6/c1-24 -8-4-2-3-7(5-8)13(19)18-9 -6-16(17,15(22)23)12-10(9 )11(12)14(20)21/h2-5,9-12 H,6,17H2,1H3,(H,18,19)(H, 20,21)(H,22,23)/t9-,10-,1 1-,12-,16-/m0/s1; UXNRHIJPZNNDDJ-VZAVHYRXSA-N |
COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH] 2[CH]3C(O)=O)C(O)=O; OC(C3(CC(NC(=O)c1cc (OC)ccc1)C2C(C(O)=O)C23)N)=O; COc1cccc(c 1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3 C(=O)O)(C(=O)O)N; COc1cccc(c1)C(=O)N[C@H ]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C( O)=O; COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O) O)(C(=O)O)N |
(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| 21552 | CWZ CHEMBL5639995 ZINC000098208769 |
1 | C27 H28 N4 S | InChI=1S/C27H28N4S/c1-4-2 2(17-29-12-9-21-6-3-11-28 -16-21)14-24(7-1)25-8-2-5 -23(15-25)18-31-13-10-26- 27(19-31)32-20-30-26/h1-8 ,11,14-16,20,29H,9-10,12- 13,17-19H2; WPEZKMWVHQXQCY-UHFFFAOYSA-N |
c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CN CCc5cccnc5; n1c2c(sc1)CN(CC2)Cc5cccc(c3c ccc(c3)CNCCc4cccnc4)c5; C(Cc1cccnc1)NCc2 cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3 |
N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine |
| 21553 | CX0 ZINC000033505428 |
2 | C10 H16 N6 O10 P2 | InChI=1S/C10H16N6O10P2/c1 1-7-4-8(15-10(12)14-7)16( 2-13-4)9-6(18)5(17)3(25-9 )1-24-28(22,23)26-27(19,2 0)21/h2-3,5-6,9,17-18H,1H 2,(H,22,23)(H2,19,20,21)( H4,11,12,14,15)/t3-,5-,6- ,9-/m1/s1; LOLGBDCHBIGJHI-UUOKFMHZSA-N |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H] (O3)COP(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc( N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O )(O)=O)[C@@H](O)[C@H]3O)c2n1; c1nc2c(nc( nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O )N)N; Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)( =O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
| 21554 | CX1 ZINC000058632219 |
1 | C33 H35 N5 O7 | InChI=1S/C33H35N5O7/c1-38 (31(41)27(18-25-19-34-21- 35-25)37-33(44)45-20-24-1 0-6-3-7-11-24)29(17-22-8- 4-2-5-9-22)30(40)36-28(32 (42)43)16-23-12-14-26(39) 15-13-23/h2-15,19,21,27-2 9,39H,16-18,20H2,1H3,(H,3 4,35)(H,36,40)(H,37,44)(H ,42,43)/t27-,28-,29-/m0/s 1; CPZRYRVSOCXUSE-AWCRTANDSA-N |
CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O )O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4; CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc( cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(= O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[C H](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH ]cn3)NC(=O)OCc4ccccc4; CN([C@@H](Cc1cccc c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O )[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4; O=C (O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)C c2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4 |
N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine |
| 21555 | CX2 ZINC000098208770 |
0 | C11 H19 N4 O6 P S | InChI=1S/C11H19N4O6PS/c12 -9-1-3-15(11(17)14-9)10-5 -7(16)8(21-10)6-20-22(18, 19)13-2-4-23/h1,3,7-8,10, 16,23H,2,4-6H2,(H2,12,14, 17)(H2,13,18,19)/t7-,8+,1 0+/m0/s1; UBFVQIIQWMOGNR-QXFUBDJGSA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(=O)NCCS)O2; O=P(O)(OCC2OC(N1C(=O)N=C (N)C=C1)CC2O)NCCS; C1C(C(OC1N2C=CC(=NC2= O)N)COP(=O)(NCCS)O)O; C1[C@@H]([C@H](O[C @H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(NCCS)O)O ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H] (CO[P](O)(=O)NCCS)O2 |
2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine |
| 21556 | CX3 | 0 | C19 H22 N4 O2 Pt | InChI=1S/C19H22N4O2.Pt/c2 0-8-12-22(13-9-21)10-3-11 -23-18(24)15-6-1-4-14-5-2 -7-16(17(14)15)19(23)25;/ h1-2,4-7,20-21H,3,8-13H2; /q-2;+3; WIRAZSMQYSTXQY-UHFFFAOYSA-N |
O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt] (NCC4)NCC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O )CCC[N+]45CCN[Pt]4NCC5; O=C1N(CCCN2CCN[P t]NCC2)C(=O)c3cccc4cccc1c34 |
[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+) |
| 21557 | CX4 ZINC000001406332 |
1 | C12 H12 Cl N3 | InChI=1S/C12H12ClN3/c13-9 -3-4-10-11(5-9)15-7-16-12 (10)14-6-8-1-2-8/h3-5,7-8 H,1-2,6H2,(H,14,15,16); ZXFUVGWLRJOTTC-UHFFFAOYSA-N |
c1cc2c(cc1Cl)ncnc2NCC3CC3; Clc3ccc1c(ncn c1NCC2CC2)c3; Clc1ccc2c(NCC3CC3)ncnc2c1 |
7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine |
| 21558 | CX5 CHEMBL136800 DB06247 ZINC000000006489 |
2 | C14 H15 N3 O | InChI=1S/C14H15N3O/c18-14 (17-8-2-1-3-9-17)11-4-5-1 2-13(10-11)16-7-6-15-12/h 4-7,10H,1-3,8-9H2; ANDGGVOPIJEHOF-UHFFFAOYSA-N |
O=C(c2cc1nccnc1cc2)N3CCCCC3; c1cc2c(cc1C (=O)N3CCCCC3)nccn2; O=C(N1CCCCC1)c2ccc3n ccnc3c2 |
piperidin-1-yl(quinoxalin-6-yl)methanone |
| 21559 | CX6 DB07598 ZINC000003959449 |
6 | C13 H13 N O4 | InChI=1S/C13H13NO4/c15-13 -8-6-10-11(17-5-4-16-10)7 -9(8)18-12-2-1-3-14(12)13 /h6-7,12H,1-5H2/t12-/m1/s 1; RQEPVMAYUINZRE-GFCCVEGCSA-N |
c1c2c(cc3c1OCCO3)OC4CCCN4C2=O; O=C1c3c(O C2N1CCC2)cc4OCCOc4c3; c1c2c(cc3c1OCCO3)O [C@@H]4CCCN4C2=O; O=C1N2CCC[CH]2Oc3cc4OC COc4cc13; O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc1 3 |
2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE |
| 21560 | CX7 | 1 | C21 H34 O4 | InChI=1S/C21H34O4/c1-12(2 )14-6-8-20(4)10-16-15(7-9 -21(16,24)11-25-5)13(3)18 (22)19(23)17(14)20/h10,12 -13,15,18-19,22-24H,6-9,1 1H2,1-5H3/b16-10+/t13-,15 +,18-,19-,20-,21+/m1/s1; AKKFAKCBIIOLLX-LQQINCHMSA-N |
COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[ C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C; C[C @@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3 [C@H]([C@@H]1O)O)C(C)C)C)(COC)O; CC1C2CC C(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O; O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O) C(C2CC3)C)C; COC[C]1(O)CC[CH]2[CH](C)[CH ](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C |
Cotylenol; (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a ,d][8]annulene-1,5,6-triol |
| 21561 | CX8 | 0 | C19 H21 N4 O2 Pt | InChI=1S/C19H21N4O2.Pt/c2 0-8-10-22-12-11-21-9-3-13 -23-18(24)15-6-1-4-14-5-2 -7-16(17(14)15)19(23)25;/ h1-2,4-7,20H,3,8-13H2;/q- 3;+3; XUMMUUAWYGZUAF-UHFFFAOYSA-N |
O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCC N4CC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN 4CCN5[Pt]4NCC5; O=C1N(CCCN2CCN3CCN[Pt]23 )C(=O)c4cccc5cccc1c45 |
[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum |
| 21562 | CX9 CHEMBL1738785 ZINC000034602313 |
12 | C16 H18 N8 O4 | InChI=1S/C16H18N8O4/c1-20 -8-19-12-10(20)14(26)24(1 6(28)22(12)3)6-4-5-23-13( 25)9-11(18-7-17-9)21(2)15 (23)27/h7-8H,4-6H2,1-3H3, (H,17,18); PUHJHZQYIBJCSQ-UHFFFAOYSA-N |
Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([ nH]cn4)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3 C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12 |
3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE; BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE |
| 21563 | CXA CHEMBL422668 DB03012 |
4 | C9 H12 N2 O4 S | InChI=1S/C9H12N2O4S/c10-1 6(14,15)11-8(9(12)13)6-7- 4-2-1-3-5-7/h1-5,8,11H,6H 2,(H,12,13)(H2,10,14,15)/ t8-/m0/s1; PHGMHLLGXKQIDY-QMMMGPOBSA-N |
N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O; c1cc c(cc1)CC(C(=O)O)NS(=O)(=O)N; c1ccc(cc1)C [C@@H](C(=O)O)NS(=O)(=O)N; O=S(=O)(NC(C( =O)O)Cc1ccccc1)N; N[S](=O)(=O)N[C@@H](Cc 1ccccc1)C(O)=O |
PHENYLALANINE-N-SULFONAMIDE |
| 21564 | CXB CHEMBL227452 DB07599 ZINC000169748500 |
1 | C7 H11 B N4 O4 S | InChI=1S/C7H11BN4O4S/c1-1 6-12-5(4-2-17-7(9)11-4)6( 13)10-3-8(14)15/h2,14-15H ,3H2,1H3,(H2,9,11)(H,10,1 3)/b12-5-; FMYGJTQJYFMFCR-XGICHPGQSA-N |
B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O; CO\N =C(/C(=O)NCB(O)O)c1csc(N)n1; O=C(C(=N\OC )/c1nc(sc1)N)NCB(O)O; B(CNC(=O)C(=NOC)c1 csc(n1)N)(O)O; CON=C(C(=O)NCB(O)O)c1csc( N)n1 |
[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID |
| 21565 | CXC CHEMBL4437182 |
2 | C10 H17 N6 O13 P3 | InChI=1S/C10H17N6O13P3/c1 1-7-4-8(15-10(12)14-7)16( 2-13-4)9-6(18)5(17)3(27-9 )1-26-31(22,23)29-32(24,2 5)28-30(19,20)21/h2-3,5-6 ,9,17-18H,1H2,(H,22,23)(H ,24,25)(H2,19,20,21)(H4,1 1,12,14,15)/t3-,5-,6-,9-/ m1/s1; CABDYDUZLRXGTB-UUOKFMHZSA-N |
c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(= O)(O)OP(=O)(O)O)O)O)N)N; c1nc2c(nc(nc2n1 [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc(N)c2nc n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P] (O)(O)=O)[CH](O)[CH]3O)c2n1; Nc1nc(N)c2n cn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 21566 | CXD CHEMBL2180964 ZINC000095575912 |
1 | C18 H10 Cl3 F N4 O2 | InChI=1S/C18H10Cl3FN4O2/c 19-11-3-9(6-23)4-12(5-11) 28-16-13(20)2-1-10(14(16) 22)7-24-18(27)15-17(21)26 -8-25-15/h1-5,8H,7H2,(H,2 4,27)(H,25,26); FCSGFPSBYUHMIF-UHFFFAOYSA-N |
O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F) c3c(Cl)ncn3; c1cc(c(c(c1CNC(=O)c2c(nc[nH ]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl; Fc1c(CNC( =O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3) C#N |
4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide |
| 21567 | CXE ZINC000014880431 |
0 | C20 H42 O6 | InChI=1S/C20H42O6/c1-2-3- 4-5-6-7-8-9-11-22-13-15-2 4-17-19-26-20-18-25-16-14 -23-12-10-21/h21H,2-20H2, 1H3; QAXPOSPGRHYIHE-UHFFFAOYSA-N |
CCCCCCCCCCOCCOCCOCCOCCOCCO; O(CCO)CCOCCO CCOCCOCCCCCCCCCC |
PENTAETHYLENE GLYCOL MONODECYL ETHER |
| 21568 | CXF CHEMBL46778 DB03559 ZINC000000332634 |
41 | C7 H13 N O | InChI=1S/C7H13NO/c9-6-8-7 -4-2-1-3-5-7/h6-7H,1-5H2, (H,8,9); SWGXDLRCJNEEGZ-UHFFFAOYSA-N |
C1CCC(CC1)NC=O; O=CNC1CCCCC1 | CYCLOHEXYLFORMAMIDE |
| 21569 | CXG CHEMBL3221307 ZINC000098208771 |
2 | C40 H55 N5 O6 | InChI=1S/C40H55N5O6/c1-38 (2,3)32(34(46)41-7)42-36( 48)40(50,26-28-16-11-9-12 -17-28)24-15-25-45(44-35( 47)33(39(4,5)6)43-37(49)5 1-8)27-29-20-22-31(23-21- 29)30-18-13-10-14-19-30/h 9-14,16-23,32-33,50H,15,2 4-27H2,1-8H3,(H,41,46)(H, 42,48)(H,43,49)(H,44,47)/ t32-,33-,40-/m1/s1; TXYBNSUGKNIMSP-UBNGCCFSSA-N |
CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc (cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C) (C)C)Cc3ccccc3)C(C)(C)C; CC(C)(C)[C@@H]( C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c 2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(C c3ccccc3)O; CC(C)(C)C(C(=O)NC)NC(=O)C(CC CN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C) NC(=O)OC)(Cc3ccccc3)O; CNC(=O)[CH](NC(=O )[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[ CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C |
METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE |
| 21570 | CXH CHEMBL4639584 ZINC000000111813 |
2 | C8 H7 Cl2 N O S | InChI=1S/C8H7Cl2NOS/c9-6- 2-1-5(3-7(6)10)11-8(12)4- 13/h1-3,13H,4H2,(H,11,12); OXXGBQLQQBKIJO-UHFFFAOYSA-N |
c1cc(c(cc1NC(=O)CS)Cl)Cl; SCC(=O)Nc1ccc( Cl)c(Cl)c1 |
~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide |
| 21571 | CXI | 2 | C11 H15 N O | InChI=1S/C11H15NO/c12-7-6 -11(8-13-9-11)10-4-2-1-3- 5-10/h1-5H,6-9,12H2; WOFYQYBPLNLJAS-UHFFFAOYSA-N |
c1ccc(cc1)C2(COC2)CCN; NCCC1(COC1)c2cccc c2 |
2-(3-phenyloxetan-3-yl)ethanamine |
| 21572 | CXJ ZINC000000406430 |
1 | C8 H6 F2 O3 | InChI=1S/C8H6F2O3/c9-5-1- 4(2-6(10)3-5)7(11)8(12)13 /h1-3,7,11H,(H,12,13)/t7- /m0/s1; PHMLPPFFMSRWBK-ZETCQYMHSA-N |
O[C@H](C(O)=O)c1cc(F)cc(F)c1; c1c(cc(cc1 F)F)C(C(=O)O)O; O[CH](C(O)=O)c1cc(F)cc(F )c1; c1c(cc(cc1F)F)[C@@H](C(=O)O)O; c1c( cc(F)cc1C(C(O)=O)O)F |
(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid |
| 21573 | CXL CHEMBL32010 DB03703 ZINC000001532765 |
2 | C6 H12 O | InChI=1S/C6H12O/c7-6-4-2- 1-3-5-6/h6-7H,1-5H2; HPXRVTGHNJAIIH-UHFFFAOYSA-N |
C1CCC(CC1)O; OC1CCCCC1 | CYCLOHEXANOL |
| 21574 | CXM DB02899 ZINC000035264110 |
0 | C6 H11 N O4 S | InChI=1S/C6H11NO4S/c1-12- 3-2-4(5(8)9)7-6(10)11/h4, 7H,2-3H2,1H3,(H,8,9)(H,10 ,11)/t4-/m0/s1; LWQBAQJPCYBWJQ-BYPYZUCNSA-N |
O=C(O)NC(C(=O)O)CCSC; CSCCC(C(=O)O)NC(=O )O; CSCC[CH](NC(O)=O)C(O)=O; CSCC[C@@H]( C(=O)O)NC(=O)O; CSCC[C@H](NC(O)=O)C(O)=O |
N-CARBOXYMETHIONINE |
| 21575 | CXN CHEMBL891 DB01147 ZINC000003875417 |
2 | C19 H18 Cl N3 O5 S | InChI=1S/C19H18ClN3O5S/c1 -8-11(12(22-28-8)9-6-4-5- 7-10(9)20)15(24)21-13-16( 25)23-14(18(26)27)19(2,3) 29-17(13)23/h4-7,13-14,17 H,1-3H3,(H,21,24)(H,26,27 )/t13-,14+,17-/m1/s1; LQOLIRLGBULYKD-JKIFEVAISA-N |
Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H] 4N(C3=O)[C@H](C(S4)(C)C)C(=O)O; Cc1c(c(n o1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C )C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH ]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O; O=C(O )C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C 4SC3(C)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H ]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O |
CLOXACILLIN; [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN |
| 21576 | CXO CHEMBL189727 ZINC000100003928 |
2 | C6 H8 O2 | InChI=1S/C6H8O2/c7-5-3-1- 2-4-6(5)8/h1-4H2; OILAIQUEIWYQPH-UHFFFAOYSA-N |
C1CCC(=O)C(=O)C1; O=C1CCCCC1=O; O=C1C(=O )CCCC1 |
CYCLOHEXANE-1,2-DIONE |
| 21577 | CXP CHEMBL1231997 DB02242 ZINC000000388386 |
1 | C9 H16 O2 | InChI=1S/C9H16O2/c10-9(11 )7-6-8-4-2-1-3-5-8/h8H,1- 7H2,(H,10,11); HJZLEGIHUQOJBA-UHFFFAOYSA-N |
OC(=O)CCC1CCCCC1; O=C(O)CCC1CCCCC1; C1CC C(CC1)CCC(=O)O |
CYCLOHEXANE PROPIONIC ACID |
| 21578 | CXQ CHEMBL1201203 DB00245 ZINC000100036536 |
4 | C21 H25 N O | InChI=1S/C21H25NO/c1-22-1 8-12-13-19(22)15-20(14-18 )23-21(16-8-4-2-5-9-16)17 -10-6-3-7-11-17/h2-11,18- 21H,12-15H2,1H3/t18-,19+, 20+; GIJXKZJWITVLHI-PMOLBWCYSA-N |
CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4cc ccc4; CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc 3)c4ccccc4; CN1[C@H]2CC[C@@H]1C[C@@H](C2 )OC(c3ccccc3)c4ccccc4; CN1C2CCC1CC(C2)OC (c3ccccc3)c4ccccc4 |
benztropine |
| 21579 | CXR | 8 | C15 H21 N5 O13 P2 | InChI=1S/C15H21N5O13P2/c1 6-12-7-13-18-4-19(12)14-1 0(23)8(21)5(31-14)1-29-34 (25,26)33-35(27,28)30-2-6 -9(22)11(24)15(32-6)20(13 )3-17-7/h3-6,8-11,14-16,2 1-24H,1-2H2,(H,25,26)(H,2 7,28)/b16-12+/t5-,6-,8-,9 -,10-,11-,14-,15-/m1/s1; BQOHYSXSASDCEA-JDDYZZJWSA-N |
O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P] (O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5 C(=N)[N]2C=Nc45; [H]/N=C/1\c2c3n(cn2)C4C (C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3) O5)O)O)O)O)O)O; O[C@H]1[C@@H](O)[C@H]2O[ C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C @H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=N c45; c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)( OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O; O= P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C (O)C3O)COP(=O)(O)O4)C(O)C5O)O |
CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE; CYCLIC ADP-RIBOSE |
| 21580 | CXS DB02219 ZINC000002004372 |
0 | C9 H19 N O3 S | InChI=1S/C9H19NO3S/c11-14 (12,13)8-4-7-10-9-5-2-1-3 -6-9/h9-10H,1-8H2,(H,11,1 2,13); PJWWRFATQTVXHA-UHFFFAOYSA-N |
C1CCC(CC1)NCCCS(=O)(=O)O; O=S(=O)(O)CCCN C1CCCCC1; O[S](=O)(=O)CCCNC1CCCCC1 |
3-CYCLOHEXYL-1-PROPYLSULFONIC ACID |
| 21581 | CXT ZINC000098208772 |
9 | C31 H46 O18 S2 | InChI=1S/C31H46O18S2/c1-1 4(2)9-21(33)47-24-23(49-5 1(42,43)44)22(48-50(39,40 )41)18(13-32)46-26(24)45- 17-11-29(4)19-6-5-16-10-3 0(19,25(34)15(16)3)8-7-20 (29)31(12-17,27(35)36)28( 37)38/h14,16-20,22-26,32, 34H,3,5-13H2,1-2,4H3,(H,3 5,36)(H,37,38)(H,39,40,41 )(H,42,43,44)/t16-,17+,18 -,19+,20+,22-,23+,24-,25+ ,26-,29+,30-/m1/s1; AQFATIOBERWBDY-LNQSNDDKSA-N |
CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C )[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)( C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C @@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O; CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O [C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@ @]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C 5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O; CC(C )CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3 C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O) (=O)O)OS(=O)(=O)O; CC(C)CC(=O)O[CH]1[CH] (O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3 C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO )[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O; O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2 C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O) C3OC(=O)CC(C)C)CO)C4)C |
Carboxyatractyloside |
| 21582 | CXU ZINC000015529212 |
5 | C19 H20 Cl N3 O5 S | InChI=1S/C19H20ClN3O5S/c1 -9-13(14(23-28-9)10-6-4-5 -7-11(10)20)16(25)21-12(8 -24)17-22-15(18(26)27)19( 2,3)29-17/h4-8,12,15,17,2 2H,1-3H3,(H,21,25)(H,26,2 7)/t12-,15+,17-/m1/s1; DMRXQBXKFQMOBD-ISTRZQFTSA-N |
Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C (S3)(C)C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(= O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)( C)S3; Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]( C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O; O=C( NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2c cccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH ](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
CLOXACILLIN (OPEN FORM); (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| 21583 | CXV ZINC000103537593 |
1 | C19 H20 Cl N3 O5 S | InChI=1S/C19H20ClN3O5S/c1 -9-13(14(23-28-9)10-6-4-5 -7-11(10)20)16(25)21-12(8 -24)17-22-15(18(26)27)19( 2,3)29-17/h4-8,12,15,17,2 2H,1-3H3,(H,21,25)(H,26,2 7)/t12-,15-,17+/m0/s1; DMRXQBXKFQMOBD-YLQAJVPDSA-N |
Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C (S3)(C)C)C(=O)O; Cc1c(c(no1)c2ccccc2Cl)C (=O)N[C@@H](C=O)[C@@H]3N[C@H](C(S3)(C)C) C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H] (C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3; O= C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c 2ccccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[ CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid; CLOXACILLIN open form (1R form) |
| 21584 | CXW CHEMBL1956740 ZINC000073309995 |
2 | C20 H28 N4 O2 | InChI=1S/C20H28N4O2/c1-14 -8-17(24-20(21)9-14)10-16 -12-23-13-19(16)26-7-6-22 -11-15-4-2-3-5-18(15)25/h 2-5,8-9,16,19,22-23,25H,6 -7,10-13H2,1H3,(H2,21,24) /t16-,19+/m0/s1; YLQFJYDIDCSGLP-QFBILLFUSA-N |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O) c1; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3cc ccc3O)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3c cccc3O; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OC CNCc3ccccc3O; O(CCNCc1ccccc1O)C2C(CNC2)C c3nc(N)cc(c3)C |
2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol |
| 21585 | CXX CHEMBL415 DB01242 ZINC000000020248 |
5 | C19 H23 Cl N2 | InChI=1S/C19H23ClN2/c1-21 (2)12-5-13-22-18-7-4-3-6- 15(18)8-9-16-10-11-17(20) 14-19(16)22/h3-4,6-7,10-1 1,14H,5,8-9,12-13H2,1-2H3; GDLIGKIOYRNHDA-UHFFFAOYSA-N |
CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13; Clc1c cc3c(c1)N(c2ccccc2CC3)CCCN(C)C; CN(C)CCC N1c2ccccc2CCc3c1cc(cc3)Cl |
3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE; 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine |
| 21586 | CXY DB03069 ZINC000016051634 |
1 | C14 H23 N3 O15 P2 | InChI=1S/C14H23N3O15P2/c1 5-7-1-2-17(14(23)16-7)12- 10(21)9(20)6(30-12)4-29-3 3(24,25)32-34(26,27)31-13 -11(22)8(19)5(18)3-28-13/ h1-2,5-6,8-13,18-22H,3-4H 2,(H,24,25)(H,26,27)(H2,1 5,16,23)/t5-,6-,8+,9-,10- ,11-,12-,13-/m1/s1; NWSKPSPTJOAICE-OCIMBMBZSA-N |
C1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)( O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@ H](O2)N3C=CC(=NC3=O)N)O)O)O)O)O; NC1=NC( =O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O) (=O)O[CH]3OC[CH](O)[CH](O)[CH]3O)[CH](O) [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](C O[P@@](O)(=O)O[P@](O)(=O)O[C@H]3OC[C@@H] (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; O=P (OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C =CC(=NC2=O)N)C(O)C3O; C1C(C(C(C(O1)OP(=O )(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O) N)O)O)O)O)O |
CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE |
| 21587 | CXZ CHEMBL404630 DB07601 ZINC000014974449 |
1 | C19 H20 Cl N3 O4 | InChI=1S/C19H20ClN3O4/c20 -15-10-13(16(24)11-17(15) 25)19-14-9-12(1-2-18(14)2 7-22-19)21-3-4-23-5-7-26- 8-6-23/h1-2,9-11,21,24-25 H,3-8H2; JLIRVZVVCCIAKG-UHFFFAOYSA-N |
c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O) O)Cl; Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCO CC4)cc23; Clc1cc(c(O)cc1O)c4noc3c4cc(NCC N2CCOCC2)cc3 |
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol |
| 21588 | CY0 DB07602 ZINC000053683101 |
0 | C20 H21 N5 O3 S | InChI=1S/C20H21N5O3S/c21- 16(20(27)28)11-29-9-8-18( 26)24-14-6-7-17-15(10-14) 19(23-12-22-17)25-13-4-2- 1-3-5-13/h1-7,10,12,16H,8 -9,11,21H2,(H,24,26)(H,27 ,28)(H,22,23,25)/t16-/m0/ s1; NLVZTRZPMRTVRC-INIZCTEOSA-N |
c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@ @H](C(=O)O)N; N[C@@H](CSCCC(=O)Nc1ccc2nc nc(Nc3ccccc3)c2c1)C(O)=O; c1ccc(cc1)Nc2c 3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N; O=C(O )C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3 ; N[CH](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c 2c1)C(O)=O |
S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE |
| 21589 | CY1 ZINC000001806064 |
0 | C6 H12 N2 O3 S | InChI=1S/C6H12N2O3S/c1-4( 9)8-3-12-2-5(7)6(10)11/h5 H,2-3,7H2,1H3,(H,8,9)(H,1 0,11)/t5-/m0/s1; QFQYGJMNIDGZSG-YFKPBYRVSA-N |
CC(=O)NCSC[C@@H](C(=O)O)N; CC(=O)NCSC[C@ H](N)C(O)=O; O=C(NCSCC(C(=O)O)N)C; CC(=O )NCSCC(C(=O)O)N; CC(=O)NCSC[CH](N)C(O)=O |
ACETAMIDOMETHYLCYSTEINE |
| 21590 | CY3 DB03275 |
0 | C3 H8 N2 O S | InChI=1S/C3H8N2OS/c4-2(1- 7)3(5)6/h2,7H,1,4H2,(H2,5 ,6)/t2-/m0/s1; YEDNBEGNKOANMB-REOHCLBHSA-N |
C(C(C(=O)N)N)S; N[CH](CS)C(N)=O; N[C@@H] (CS)C(N)=O; C([C@@H](C(=O)N)N)S; O=C(N)C (N)CS |
2-AMINO-3-MERCAPTO-PROPIONAMIDE |
| 21591 | CY4 DB02160 ZINC000006777921 |
0 | C7 H13 N O3 S | InChI=1S/C7H13NO3S/c1-2-3 -6(9)12-4-5(8)7(10)11/h5H ,2-4,8H2,1H3,(H,10,11)/t5 -/m0/s1; QARMATOLSBVIJD-YFKPBYRVSA-N |
CCCC(=O)SCC(C(=O)O)N; O=C(O)C(N)CSC(=O)C CC; CCCC(=O)SC[C@H](N)C(O)=O; CCCC(=O)SC [CH](N)C(O)=O; CCCC(=O)SC[C@@H](C(=O)O)N |
S-BUTYRYL-CYSTEIN |
| 21592 | CY5 | 0 | C14 H17 N3 O4 S | InChI=1S/C14H17N3O4S/c15- 10(7-22)13-16-11(14(21)17 (13)6-12(19)20)5-8-1-3-9( 18)4-2-8/h1-4,10,13,18,22 H,5-7,15H2,(H,19,20)/t10- ,13-/m0/s1; HBCPMVTWUFZRTI-GWCFXTLKSA-N |
c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)C(CS)N)O; c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)[C@H](CS )N)O; O=C1C(=NC(N1CC(=O)O)C(N)CS)Cc2ccc( O)cc2; N[CH](CS)[CH]1N=C(Cc2ccc(O)cc2)C( =O)N1CC(O)=O; N[C@@H](CS)[C@H]1N=C(Cc2cc c(O)cc2)C(=O)N1CC(O)=O |
[(2S)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYL)-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID |
| 21593 | CY6 CHEMBL196635 ZINC000028526050 |
1 | C29 H42 N4 O7 | InChI=1S/C29H42N4O7/c1-7- 39-25(35)11-10-22(15-21-1 2-13-30-27(21)36)31-28(37 )20(9-8-17(2)3)16-24(34)2 6(18(4)5)32-29(38)23-14-1 9(6)40-33-23/h8,10-11,14, 18,20-22,26H,7,9,12-13,15 -16H2,1-6H3,(H,30,36)(H,3 1,37)(H,32,38)/b11-10+/t2 0-,21+,22-,26+/m1/s1; CSNQHKJCKPMZCY-YFUAOJPXSA-N |
CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH] (CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C( C)C; O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OC C)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2 )C; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C (C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)C; CCO C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)o n2)C(C)C; CCOC(=O)\C=C\[C@H](C[C@@H]1CCN C1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C( C)C)NC(=O)c2cc(on2)C |
N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE |
| 21594 | CY7 | 0 | C33 H36 Cl N7 O5 S | InChI=1S/C33H36ClN7O5S/c1 -4-45-30-14-27-24(13-28(3 0)40-31(42)12-23(17-41(2) 3)47-19-26(36)33(43)44)32 (20(15-35)16-38-27)39-21- 8-9-29(25(34)11-21)46-18- 22-7-5-6-10-37-22/h5-11,1 3-14,16,23,26H,4,12,17-19 ,36H2,1-3H3,(H,38,39)(H,4 0,42)(H,43,44)/t23-,26-/m 0/s1; ZAKOCHNSCGZRCB-OZXSUGGESA-N |
CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O) N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C# N; CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4 )c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@ H](N)C(O)=O; CCOc1cc2c(cc1NC(=O)C[C@@H]( CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3) Cl)OCc4ccccn4)C(=CN2)C#N; O=C(O)C(N)CSC( CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(O Cc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4; CCOc1cc 2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c 2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O |
S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE |
| 21595 | CY8 CHEMBL254129 ZINC000004098868 |
5 | C27 H41 N O2 | InChI=1S/C27H41NO2/c1-15- 11-24-25(28-14-15)17(3)27 (30-24)10-8-20-21-6-5-18- 12-19(29)7-9-26(18,4)23(2 1)13-22(20)16(27)2/h5,15, 17,19-21,23-25,28-29H,6-1 4H2,1-4H3/t15-,17+,19-,20 -,21-,23-,24+,25-,26-,27- /m0/s1; QASFUMOKHFSJGL-LAFRSMQTSA-N |
OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CC C34)C)C5(C)CC6; C[C@@H]1CN[C@H]2[C@@H](C )[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC [C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1; CC1CC2 C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C )O)C)NC1; C[C@H]1C[C@@H]2[C@H]([C@H]([C@ ]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@] 6([C@H]5CC4=C3C)C)O)C)NC1; C[CH]1CN[CH]2 [CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[ C]6(C)[CH]5CC4=C3C)O[CH]2C1 |
Cyclopamine; (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol |
| 21596 | CY9 CHEMBL260287 ZINC000100058047 |
3 | C30 H37 N O6 | InChI=1S/C30H37NO6/c1-17- 10-9-13-22-26(33)19(3)18( 2)25-23(16-21-11-7-6-8-12 -21)31-28(35)30(22,25)24( 37-20(4)32)14-15-29(5,36) 27(17)34/h6-9,11-15,17-18 ,22-26,33,36H,3,10,16H2,1 -2,4-5H3,(H,31,35)/b13-9+ ,15-14+/t17-,18+,22-,23-, 24+,25-,26+,29+,30+/m0/s1; SDZRWUKZFQQKKV-JHADDHBZSA-N |
CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O) OC(=O)C)C(=O)NC3Cc4ccccc4)C)O; C[C@H]1C/ C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C @H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O )/C=C/[C@@](C)(O)C1=O; C[C@H]1C\C=C\[C@H ]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H] (\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H ]3Cc4ccccc4)C)O; C[CH]1CC=C[CH]2[CH](O)C (=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C] 23[CH](OC(C)=O)C=C[C](C)(O)C1=O; O=C1NC( C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C) C(O)/C(=C)C3C)Cc4ccccc4 |
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate; Cytochalasin D |
| 21597 | CYA | 0 | O2 | InChI=1/2H2O/h2*1H2; JEGUKCSWCFPDGT-UHFFFAOYAC |
O.O; [O].[O] | TWO OXYGEN ATOMS BOUND TO SG OF CYS |
| 21598 | CYB ZINC000058632641 |
0 | C32 H40 N4 O6 | InChI=1S/C32H40N4O6/c1-6- 19-12-29(37)35-26(19)14-2 4-18(5)22(9-11-31(40)41)2 8(34-24)15-27-21(8-10-30( 38)39)17(4)23(33-27)13-25 -16(3)20(7-2)32(42)36-25/ h12,15,25-26,34H,6-11,13- 14H2,1-5H3,(H,35,37)(H,36 ,42)(H,38,39)(H,40,41)/b2 7-15-/t25-,26-/m0/s1; MDIUQMZLLDXBIH-PIKPBIHPSA-N |
CCC1=CC(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C( =N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC( =O)O)C; CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3 /N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O) =O)C)c(CCC(O)=O)c2C; CCC1=CC(=O)NC1Cc2c( c(c([nH]2)\C=C/3\C(=C(C(=N3)CC4C(=C(C(=O )N4)CC)C)C)CCC(=O)O)CCC(=O)O)C; CCC1=CC( =O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C( =C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C |
PHYCOUROBILIN |
| 21599 | CYC ZINC000058632644 |
109 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/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/h13-15,19-20,35H,7-12H 2,1-6H3,(H,36,43)(H,37,42 )(H,38,39)(H,40,41)/b26-1 3-,27-14-,28-15-/t19-,20- /m1/s1; VXTXPYZGDQPMHK-GMXXPEQVSA-N |
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C =C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O )=O)C)c(CCC(O)=O)c2C; CC[CH]1[CH](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; CCC1C( C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C =C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O )C)C; CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c( c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C( =O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C |
PHYCOCYANOBILIN |
| 21600 | CYD ZINC000006620286 |
0 | C9 H16 N2 O5 S | InChI=1S/C9H16N2O5S/c10-6 (8(13)14)2-1-5(12)3-17-4- 7(11)9(15)16/h6-7H,1-4,10 -11H2,(H,13,14)(H,15,16)/ t6-,7-/m0/s1; HSTBQJNXRSCXIP-BQBZGAKWSA-N |
C(CC(=O)CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O )N; N[CH](CCC(=O)CSC[CH](N)C(O)=O)C(O)=O ; C(CC(=O)CSCC(C(=O)O)N)C(C(=O)O)N; O=C( O)C(N)CSCC(=O)CCC(C(=O)O)N; N[C@@H](CCC( =O)CSC[C@H](N)C(O)=O)C(O)=O |
2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID |