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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 14201 | A9I CHEMBL3545365 DB17191 ZINC000113198271 |
2 | C26 H21 F3 N4 O4 | InChI=1S/C26H21F3N4O4/c27 -15-3-5-16(6-4-15)31-24(3 5)26(8-9-26)25(36)32-20-1 2-19(29)21(13-18(20)28)37 -17-7-10-30-22(11-17)33-2 3(34)14-1-2-14/h3-7,10-14 H,1-2,8-9H2,(H,31,35)(H,3 2,36)(H,30,33,34); GNNDEPIMDAZHRQ-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F) Oc4ccnc(c4)NC(=O)C5CC5)F)F; Fc1ccc(NC(=O )C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5C C5)c4)cc3F)cc1 |
Altiratinib; N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide; 1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide; N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide |
| 14202 | A9J | 19 | F6 P | InChI=1S/F6P/c1-7(2,3,4,5 )6; WBPJDOUFWQVMRN-UHFFFAOYSA-N |
FP(F)(F)(F)(F)F; F[P](F)(F)(F)(F)F | Hexafluorophosphate anion |
| 14203 | A9K | 2 | C13 H12 Cl N O | InChI=1S/C13H12ClNO/c14-1 2-7-9(8-15)5-6-10(12)11-3 -1-2-4-13(11)16/h1-7,16H, 8,15H2; IUGTZBMBEJSWNV-UHFFFAOYSA-N |
NCc1ccc(c(Cl)c1)c2ccccc2O; c1ccc(c(c1)c2 ccc(cc2Cl)CN)O |
2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol |
| 14204 | A9L CHEMBL514800 DB05676 ZINC000030691736 |
2 | C22 H24 N2 O7 S | InChI=1S/C22H24N2O7S/c1-5 -31-19-11-14(9-10-18(19)3 0-3)17(12-32(4,28)29)24-2 1(26)15-7-6-8-16(23-13(2) 25)20(15)22(24)27/h6-11,1 7H,5,12H2,1-4H3,(H,23,25) /t17-/m1/s1; IMOZEMNVLZVGJZ-QGZVFWFLSA-N |
CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O )c3cccc(c3C2=O)NC(=O)C; c1(cccc3c1C(N(C( CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC (C)=O; CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O )N2C(=O)c3cccc(NC(C)=O)c3C2=O; CCOc1cc(c cc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O )NC(=O)C; CCOc1cc(ccc1OC)[C@@H](C[S](C)( =O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O |
N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide |
| 14205 | A9M CHEMBL4237704 ZINC000064858699 |
5 | C22 H45 N O2 | InChI=1S/C22H45NO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-18-19-22(25)2 3-20-21-24/h24H,2-21H2,1H 3,(H,23,25); AUJVQJHODMISJP-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCCC(=O)NCCO; O=C(NCCO)C CCCCCCCCCCCCCCCCCC |
N-(2-hydroxyethyl)icosanamide |
| 14206 | A9N ZINC000095921146 |
2 | C15 H16 N2 O3 S | InChI=1S/C15H16N2O3S/c1-9 -4-5-12(15-10(2)16-20-11( 15)3)8-14(9)21(18,19)17-1 3-6-7-13/h4-8,13,17H,1-3H 3; JZWYJVCNMUUCMM-UHFFFAOYSA-N |
Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C; O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3; Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C= C3 |
N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE |
| 14207 | A9O | 3 | C12 H13 N O | InChI=1S/C12H13NO/c1-3-11 -12(9(2)13-14-11)10-7-5-4 -6-8-10/h4-8H,3H2,1-2H3; RWCFZRPXMBQSOA-UHFFFAOYSA-N |
CCc1onc(C)c1c2ccccc2; CCc1c(c(no1)C)c2cc ccc2; n2oc(c(c1ccccc1)c2C)CC |
5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE |
| 14208 | A9P CHEMBL1828979 ZINC000033836256 |
3 | C11 H11 N O | InChI=1S/C11H11NO/c1-8-11 (9(2)13-12-8)10-6-4-3-5-7 -10/h3-7H,1-2H3; BHAXDAUULXCVEK-UHFFFAOYSA-N |
Cc1onc(C)c1c2ccccc2; n2oc(c(c1ccccc1)c2C )C; Cc1c(c(on1)C)c2ccccc2 |
3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE |
| 14209 | A9Q CHEMBL4076982 |
2 | C18 H21 N3 O7 S | InChI=1S/C18H21N3O7S/c1-2 5-13-4-5-15(26-2)12(6-13) 10-21-9-11-7-16(27-3)17(2 8-29(19,23)24)8-14(11)20- 18(21)22/h4-8H,9-10H2,1-3 H3,(H,20,22)(H2,19,23,24); WJGQGBUMUIXTOY-UHFFFAOYSA-N |
COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)( =O)N)OC)OC; COc1ccc(OC)c(CN2Cc3cc(OC)c(O [S](N)(=O)=O)cc3NC2=O)c1 |
3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one |
| 14210 | A9R | 1 | C17 H15 N5 O | InChI=1S/C17H15N5O/c1-21- 10-12(8-20-21)13-11-22-15 (14-5-3-4-6-18-14)9-19-17 (22)7-16(13)23-2/h3-11H,1 -2H3; QKGWUZMVBVLWES-UHFFFAOYSA-N |
Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4; n1c c(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4; COc1cc 2ncc(n2cc1c3cnn(C)c3)c4ccccn4 |
7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine |
| 14211 | A9S ZINC000004492869 |
4 | C15 H20 O4 | InChI=1S/C15H20O4/c1-10(7 -13(17)18)5-6-15(19)11(2) 8-12(16)9-14(15,3)4/h5-8, 19H,9H2,1-4H3,(H,17,18)/b 6-5+,10-7-/t15-/m0/s1; JLIDBLDQVAYHNE-QHFMCZIYSA-N |
CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C) O)(C)C; O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC 1(C)C)C)C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O )C)O)(C)C; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C )C)=CC(O)=O; CC(/C=C/[C@]1(O)C(=CC(=O)CC 1(C)C)C)=C/C(O)=O |
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| 14212 | A9T CHEMBL251170 ZINC000028960706 |
1 | C27 H27 Cl N4 O2 | InChI=1S/C27H27ClN4O2/c28 -22-6-1-18(2-7-22)16-32-1 3-11-19(12-14-32)17-34-23 -8-3-20(4-9-23)27-30-24-1 0-5-21(26(29)33)15-25(24) 31-27/h1-10,15,19H,11-14, 16-17H2,(H2,29,33)(H,30,3 1); LKKIDFQBVDANKO-UHFFFAOYSA-N |
c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5 ccc(cc5n4)C(=O)N)Cl; O=C(N)c1cc2nc(nc2cc 1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5; N C(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4 )Cc5ccc(Cl)cc5)cc3 |
2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE |
| 14213 | A9U CHEMBL249959 ZINC000028960614 |
1 | C27 H28 N4 O2 | InChI=1S/C27H28N4O2/c28-2 6(32)22-8-11-24-25(16-22) 30-27(29-24)21-6-9-23(10- 7-21)33-18-20-12-14-31(15 -13-20)17-19-4-2-1-3-5-19 /h1-11,16,20H,12-15,17-18 H2,(H2,28,32)(H,29,30); LTUJRTNXSJGLBT-UHFFFAOYSA-N |
NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC 4)Cc5ccccc5)cc3; O=C(N)c1ccc2nc(nc2c1)c5 ccc(OCC4CCN(Cc3ccccc3)CC4)cc5; c1ccc(cc1 )CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n 4)C(=O)N |
2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE |
| 14214 | A9V ZINC000230507504 |
2 | C16 H24 O3 | InChI=1S/C16H24O3/c17-10- 9-16(18)14-7-4-8-15(11-14 )19-12-13-5-2-1-3-6-13/h4 ,7-8,11,13,16-18H,1-3,5-6 ,9-10,12H2/t16-/m1/s1; JEPZJYPEDPLQFU-MRXNPFEDSA-N |
OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1; c1cc(c c(c1)OCC2CCCCC2)[C@@H](CCO)O; OCC[CH](O) c1cccc(OCC2CCCCC2)c1; OC(c1cccc(c1)OCC2C CCCC2)CCO; c1cc(cc(c1)OCC2CCCCC2)C(CCO)O |
(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol |
| 14215 | A9W | 1 | C14 H15 Cl N O | InChI=1S/C14H14ClNO/c1-9- 2-5-14(17)12(6-9)11-4-3-1 0(8-16)7-13(11)15/h2-7,17 H,8,16H2,1H3/p+1; NVQGRPSPOJZMIF-UHFFFAOYSA-O |
Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl; Cc1cc c(c(c1)c2ccc(cc2Cl)C[NH3+])O |
[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium |
| 14216 | A9X CHEMBL5219485 |
1 | C16 H18 O5 Se | InChI=1S/C16H18O5Se/c1-4- 9(16(18)19)5-11(17)15-7-1 0-6-12(20-2)13(21-3)8-14( 10)22-15/h6-9H,4-5H2,1-3H 3,(H,18,19)/t9-/m1/s1; BWQHPFYQJHFPHN-SECBINFHSA-N |
CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C( O)=O; CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)c c2c1)C(O)=O; CCC(CC(=O)c1cc2cc(c(cc2[se] 1)OC)OC)C(=O)O; CC[C@H](CC(=O)c1cc2cc(c( cc2[se]1)OC)OC)C(=O)O |
(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid |
| 14217 | A9Y ZINC000100287280 |
1 | C19 H14 N4 O3 | InChI=1S/C19H14N4O3/c1-10 -15(16-11-6-2-3-7-12(11)1 8(25)26-16)17(24)23(22-10 )19-20-13-8-4-5-9-14(13)2 1-19/h2-9,16,24H,1H3,(H,2 0,21)/t16-/m1/s1; JRMYHMGBFVARON-MRXNPFEDSA-N |
Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5c cccc5C(=O)O4; c1c2c(ccc1)C(OC2=O)c3c(C)n n(c3O)c5nc4ccccc4n5; Cc1nn(c(O)c1[CH]2OC (=O)c3ccccc23)c4[nH]c5ccccc5n4; Cc1c(c(n (n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4 ; Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[ nH]c5ccccc5n4 |
(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one |
| 14218 | A9Z ZINC000098208640 |
0 | C14 H19 N8 O6 P | InChI=1S/C14H19N8O6P/c1-2 -7-3-22(20-19-7)10-11(23) 8(4-27-29(24,25)26)28-14( 10)21-6-18-9-12(15)16-5-1 7-13(9)21/h3,5-6,8,10-11, 14,23H,2,4H2,1H3,(H2,15,1 6,17)(H2,24,25,26)/t8-,10 -,11-,14-/m1/s1; TWWQOUJMYDQJOB-IDTAVKCVSA-N |
CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(= O)(O)O)O; O=P(O)(O)OCC4OC(n2cnc1c(ncnc12 )N)C(n3nnc(c3)CC)C4O; CCc1cn(nn1)[C@@H]2 [C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(= O)(O)O)O; CCc1cn(nn1)[CH]2[CH](O)[CH](CO [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34; CCc1 cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O) =O)O[C@H]2n3cnc4c(N)ncnc34 |
2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) |
| 14219 | AA | 6 | C13 H11 N2 | InChI=1S/C13H10N2/c14-13- 9-5-1-3-7-11(9)15-12-8-4- 2-6-10(12)13/h1-8H,(H2,14 ,15)/p+1; XJGFWWJLMVZSIG-UHFFFAOYSA-O |
Nc1c2ccccc2[nH+]c3ccccc13; c1ccc2c(c1)c( c3ccccc3[nH+]2)N |
9-AMINOACRIDINE |
| 14220 | AA0 CHEMBL2031219 ZINC000084669763 |
1 | C30 H33 N7 O3 | InChI=1S/C30H33N7O3/c1-21 -3-4-23(33-29(38)22-7-8-3 1-28(17-22)36-13-15-40-16 -14-36)18-27(21)37-20-32- 26-6-5-24(19-25(26)30(37) 39)35-11-9-34(2)10-12-35/ h3-8,17-20H,9-16H2,1-2H3, (H,33,38); BLSPWFIREKMTOA-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC( =O)c5ccnc(c5)N6CCOCC6)ccc4C; O=C2c6cc(N1 CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc (ncc4)N5CCOCC5)C; Cc1ccc(cc1N2C=Nc3ccc(c c3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCO CC6 |
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide |
| 14221 | AA1 ZINC000058638546 |
0 | C8 H14 N2 O5 | InChI=1S/C8H14N2O5/c1-2-1 5-8(14)4-3-6(11)10(9)5-7( 12)13/h2-5,9H2,1H3,(H,12, 13); HLIXWPZILNATCE-UHFFFAOYSA-N |
O=C(N(N)CC(=O)O)CCC(=O)OCC; CCOC(=O)CCC( =O)N(N)CC(O)=O; CCOC(=O)CCC(=O)N(CC(=O)O )N |
[1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID |
| 14222 | AA2 CHEMBL233209 DB02491 ZINC000012502169 |
1 | C25 H30 Cl N5 O | InChI=1S/C25H30ClN5O/c1-2 5(2,27)20-7-5-19(6-8-20)2 3-22(26)17-28-24(30-23)29 -21-9-3-18(4-10-21)11-12- 31-13-15-32-16-14-31/h3-1 0,17H,11-16,27H2,1-2H3,(H ,28,29,30); CJSSYVIHFXDFFC-UHFFFAOYSA-N |
CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CC N4CCOCC4)Cl)N; CC(C)(N)c1ccc(cc1)c2nc(Nc 3ccc(CCN4CCOCC4)cc3)ncc2Cl; Clc1c(nc(nc1 )Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C) C |
4-ARYL-2-PHENYLAMINO PYRIMIDINE; 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE |
| 14223 | AA3 | 0 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-2-3(5 )4(6)7/h3H,2,5H2,1H3,(H,6 ,7)/t3-/m1/s1; QWCKQJZIFLGMSD-GSVOUGTGSA-N |
CCC(C(=O)O)N; CC[CH](N)C(O)=O; CC[C@@H]( N)C(O)=O; O=C(O)C(N)CC |
2-AMINOBUTYRIC ACID |
| 14224 | AA4 CHEMBL495224 DB03105 ZINC000001571334 |
0 | C5 H11 N O3 | InChI=1S/C5H11NO3/c6-4(5( 8)9)2-1-3-7/h4,7H,1-3,6H2 ,(H,8,9)/t4-/m0/s1; CZWARROQQFCFJB-BYPYZUCNSA-N |
N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O; C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO; O=C(O)C(N)CCCO |
2-AMINO-5-HYDROXYPENTANOIC ACID |
| 14225 | AA5 ZINC000033360256 |
15 | C13 H19 N2 O7 P S | InChI=1S/C13H19N2O7PS/c1- 8-12(16)10(6-15-11(13(17) 18)3-4-24-2)9(5-14-8)7-22 -23(19,20)21/h5-6,11,16H, 3-4,7H2,1-2H3,(H,17,18)(H 2,19,20,21)/b15-6+/t11-/m 0/s1; HPCOPQVFKQIVQF-DMSFABOWSA-N |
CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O) C(O)=O; O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(= O)(O)O)CCSC; Cc1c(c(c(cn1)COP(=O)(O)O)C= NC(CCSC)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O )O)C=N[C@@H](CCSC)C(=O)O)O; CSCC[C@H](N= Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE |
| 14226 | AA6 ZINC000006452437 |
0 | C11 H16 N2 O5 | InChI=1S/C11H16N2O5/c1-12 -8(11(17)18)2-6-3-9(15)10 (16)4-7(6)13-5-14/h3-4,8, 12-16H,2,5H2,1H3,(H,17,18 )/t8-/m0/s1; HMZMIBPZIFJSLM-QMMMGPOBSA-N |
CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O; CN[C H](Cc1cc(O)c(O)cc1NCO)C(O)=O; O=C(O)C(NC )Cc1c(cc(O)c(O)c1)NCO; CNC(Cc1cc(c(cc1NC O)O)O)C(=O)O; CN[C@@H](Cc1cc(O)c(O)cc1NC O)C(O)=O |
3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID |
| 14227 | AA7 CHEMBL32823 ZINC000001893945 |
2 | C33 H40 N4 | InChI=1S/C33H40N4/c1(2-12 -22-34-32-24-14-4-8-18-28 (24)36-29-19-9-5-15-25(29 )32)3-13-23-35-33-26-16-6 -10-20-30(26)37-31-21-11- 7-17-27(31)33/h4,6,8,10,1 4,16,18,20H,1-3,5,7,9,11- 13,15,17,19,21-23H2,(H,34 ,36)(H,35,37); ITZOKHKOFJOBFS-UHFFFAOYSA-N |
n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(n c5c4CCCC5)cccc6; c1ccc2c(c1)c(c3c(n2)CCC C3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6; C(CCCN c1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6cc ccc46 |
N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE |
| 14228 | AA8 ZINC000098208641 |
1 | C31 H48 O7 | InChI=1S/C31H48O7/c1-20(1 6-22(3)14-15-27(32)12-9-1 3-28(33)34)10-8-11-21(2)1 7-24(5)30(37)26(7)31(38)2 5(6)18-23(4)19-29(35)36/h 8,11,14-17,19-20,24-27,31 -32,38H,9-10,12-13,18H2,1 -7H3,(H,33,34)(H,35,36)/b 11-8+,15-14+,21-17+,22-16 -,23-19+/t20-,24-,25+,26- ,27-,31-/m1/s1; ZSPXGPFQNYXKDF-UGWUFEAHSA-N |
CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O) O)C)O)C)C=C(C)C=CC(CCCC(=O)O)O; O=C(O)CC CC(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C )C(O)C(C)CC(=C\C(=O)O)\C)C)C)C; C[C@H](C /C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]( [C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C(/C)\ C=C\[C@@H](CCCC(=O)O)O; C[C@H](C/C=C/C(C )=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H ](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O) CCCC(O)=O; C[CH](CC=CC(C)=C[CH](C)C(=O)[ CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O)C=C(C) C=C[CH](O)CCCC(O)=O |
Anguinomycin A, bound form |
| 14229 | AA9 CHEMBL1210359 ZINC000003987493 |
1 | C35 H47 N5 O5 S | InChI=1S/C35H47N5O5S/c1-4 -36-29-21-27(22-31(23-29) 40(46(3,44)45)30-18-12-7- 13-19-30)35(43)39-32(20-2 6-14-8-5-9-15-26)33(41)24 -37-25(2)34(42)38-28-16-1 0-6-11-17-28/h5,7-9,12-15 ,18-19,21-23,25,28,32-33, 36-37,41H,4,6,10-11,16-17 ,20,24H2,1-3H3,(H,38,42)( H,39,43)/t25-,32-,33+/m0/ s1; SMMANAWVXZZNER-DZMJNENTSA-N |
CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O )NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O; CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O )N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(= O)NC4CCCCC4)O; CCNc1cc(cc(c1)C(=O)N[C@@H ](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3C CCCC3)N(c4ccccc4)[S](C)(=O)=O; CCNc1cc(c c(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]( C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O ; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC )cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C |
N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE |
| 14230 | AAA DB07327 |
1 | C17 H16 Br2 N2 O2 | InChI=1S/C17H16Br2N2O2/c1 -9-6-7-11(10(2)22)14(8-9) 21-16(17(20)23)15-12(18)4 -3-5-13(15)19/h3-8,16,21H ,1-2H3,(H2,20,23)/t16-/m0 /s1; FELUFXCUIYHAPB-INIZCTEOSA-N |
Cc1ccc(c(c1)NC(c2c(cccc2Br)Br)C(=O)N)C(= O)C; CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(B r)cccc2Br; CC(=O)c1ccc(C)cc1N[C@H](C(N)= O)c2c(Br)cccc2Br; Cc1ccc(c(c1)N[C@@H](c2 c(cccc2Br)Br)C(=O)N)C(=O)C; Brc1cccc(Br) c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N |
(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE |
| 14231 | AAB ZINC000004228296 |
0 | C5 H11 O7 P | InChI=1S/C5H11O7P/c6-3-1- 5(7)12-4(3)2-11-13(8,9)10 /h3-7H,1-2H2,(H2,8,9,10)/ t3-,4+,5+/m0/s1; KKZFLSZAWCYPOC-VPENINKCSA-N |
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)( O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O) =O)O1 |
2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE; ABASIC DEOXYRIBOSE |
| 14232 | AAC CHEMBL289004 DB02713 ZINC000001683660 |
3 | C4 H7 N O3 | InChI=1S/C4H7NO3/c1-3(6)5 -2-4(7)8/h2H2,1H3,(H,5,6) (H,7,8); OKJIRPAQVSHGFK-UHFFFAOYSA-N |
CC(=O)NCC(=O)O; O=C(NCC(=O)O)C; CC(=O)NC C(O)=O |
ACETYLAMINO-ACETIC ACID |
| 14233 | AAD DB02523 |
1 | C13 H21 N6 O4 S | InChI=1S/C13H21N6O4S/c1-2 4(3-2-22-15)4-7-9(20)10(2 1)13(23-7)19-6-18-8-11(14 )16-5-17-12(8)19/h5-7,9-1 0,13,20-21H,2-4,15H2,1H3, (H2,14,16,17)/q+1/t7-,9+, 10+,13+,24?/m0/s1; RMAOLICYOBWFLA-OCVRIJAPSA-N |
C[S@@+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O 1)n2cnc3c2ncnc3N)O)O; C[S+](CCON)C[C@@H] 1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2 3; C[S+](CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N )O)O; C[S+](CCON)C[CH]1O[CH]([CH](O)[CH] 1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c2)C3O C(C(O)C3O)C[S+](CCON)C)N |
(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM; 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSINE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM |
| 14234 | AAE CHEMBL1230762 DB01762 ZINC000000895089 |
22 | C4 H6 O3 | InChI=1S/C4H6O3/c1-3(5)2- 4(6)7/h2H2,1H3,(H,6,7); WDJHALXBUFZDSR-UHFFFAOYSA-N |
CC(=O)CC(=O)O; O=C(C)CC(=O)O; CC(=O)CC(O )=O |
ACETOACETIC ACID |
| 14235 | AAF CHEMBL1230763 DB07328 ZINC000024803068 |
1 | C20 H29 N5 O4 | InChI=1S/C20H29N5O4/c1-29 -19(27)13-4-6-14(7-5-13)2 4-20(28)22-12-15-8-9-17(2 3-15)18(26)25-10-2-3-16(2 5)11-21/h4-7,15-17,23H,2- 3,8-12,21H2,1H3,(H2,22,24 ,28)/t15-,16+,17+/m1/s1; USDCNOQKDUFKRD-IKGGRYGDSA-N |
COC(=O)c1ccc(NC(=O)NC[CH]2CC[CH](N2)C(=O )N3CCC[CH]3CN)cc1; COC(=O)c1ccc(cc1)NC(= O)NCC2CCC(N2)C(=O)N3CCCC3CN; O=C(NCC2NC( C(=O)N1C(CN)CCC1)CC2)Nc3ccc(C(=O)OC)cc3; COC(=O)c1ccc(cc1)NC(=O)NC[C@H]2CC[C@H]( N2)C(=O)N3CCC[C@H]3CN; COC(=O)c1ccc(NC(= O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN) cc1 |
METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE |
| 14236 | AAG DB01985 ZINC000001847640 |
3 | C8 H16 N4 O3 | InChI=1S/C8H16N4O3/c1-5(1 3)12-6(7(14)15)3-2-4-11-8 (9)10/h6H,2-4H2,1H3,(H,12 ,13)(H,14,15)(H4,9,10,11) /t6-/m0/s1; SNEIUMQYRCDYCH-LURJTMIESA-N |
CC(=O)NC(CCCNC(=N)N)C(=O)O; O=C(NC(C(=O) O)CCCNC(=[N@H])N)C; CC(=O)N[C@@H](CCCNC( =N)N)C(=O)O; CC(=O)N[CH](CCCNC(N)=N)C(O) =O; CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O |
N-ALPHA-L-ACETYL-ARGININE |
| 14237 | AAH DB07329 ZINC000002043437 |
6 | C13 H19 N2 O7 P | InChI=1S/C13H19N2O7P/c16- 13(17)3-1-2-8-14(10-23(20 ,21)22)9-11-4-6-12(7-5-11 )15(18)19/h4-7H,1-3,8-10H 2,(H,16,17)(H2,20,21,22); RWVBLRUMXIXUAR-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCC C(=O)O; c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O )(O)O)[N+](=O)[O-]; OC(=O)CCCCN(Cc1ccc(c c1)[N+]([O-])=O)C[P](O)(O)=O; c1cc(ccc1C N(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-] |
1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID |
| 14238 | AAI CHEMBL452800 DB07330 ZINC000034031449 |
1 | C16 H22 N4 O | InChI=1S/C16H22N4O/c1-2-8 -20-9-6-11(7-10-20)16-18- 13-5-3-4-12(15(17)21)14(1 3)19-16/h3-5,11H,2,6-10H2 ,1H3,(H2,17,21)(H,18,19); KXSIHXHEHABEJX-UHFFFAOYSA-N |
CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N; O =C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3; CCCN1 CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2 |
trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium; 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide |
| 14239 | AAK | 1 | C16 H22 N2 O3 | InChI=1S/C16H22N2O3/c1-5- 14(19)17-10-11-18(15(20)2 1-16(2,3)4)13-9-7-6-8-12( 13)17/h6-9H,5,10-11H2,1-4 H3; CNDTUXVSHRKQMX-UHFFFAOYSA-N |
CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)C; C CC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12 |
~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
| 14240 | AAL ZINC000005851684 |
40 | C6 H10 O5 | InChI=1S/C6H10O5/c7-3-2-1 -10-5(3)4(8)6(9)11-2/h2-9 H,1H2/t2-,3+,4-,5+,6+/m0/ s1; DCQFFOLNJVGHLW-DSOBHZJASA-N |
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2 )O)O)O; OC2OC1C(O)C(OC1)C2O; C1C2C(C(O1) C(C(O2)O)O)O; O[CH]1O[CH]2CO[CH]([CH]1O) [CH]2O; O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O )[C@@H]2O |
3,6-anhydro-alpha-L-galactopyranose; 3,6-ANHYDRO-L-GALACTOSE; 3,6-anhydro-alpha-L-galactose; 3,6-anhydro-galactose |
| 14241 | AAM DB03887 ZINC000013543135 |
3 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)14-3-15(5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6-,7-,1 0+/m1/s1; NVOIXARBSSLBAS-CRKDRTNXSA-N |
c1nc(c2c(n1)ncn2C3C(C(C(O3)COP(=O)(O)O)O )O)N; O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C (O)C3O; c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C @@H]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1ncnc 2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O )[C@H]3O)c12; Nc1ncnc2ncn([CH]3O[CH](CO[ P](O)(O)=O)[CH](O)[CH]3O)c12 |
ALPHA-ADENOSINE MONOPHOSPHATE |
| 14242 | AAN DB07331 ZINC000000154582 |
1 | C8 H7 N O4 | InChI=1S/C8H7NO4/c10-8(11 )5-6-1-3-7(4-2-6)9(12)13/ h1-4H,5H2,(H,10,11); YBADLXQNJCMBKR-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)O)[N+](=O)[O-]; OC(=O)Cc1 ccc(cc1)[N+]([O-])=O; O=C(O)Cc1ccc(cc1)[ N+]([O-])=O |
2-(4-NITROPHENYL)ACETIC ACID |
| 14243 | AAO DB04618 ZINC000261527162 |
1 | C37 H63 N O28 | InChI=1S/C37H63NO28/c1-8- 15(18(46)25(53)34(58-8)64 -31-13(6-42)62-37(28(56)2 3(31)51)65-30-12(5-41)59- 33(57)24(52)21(30)49)38-1 0-2-9(3-39)29(20(48)16(10 )44)63-36-27(55)22(50)32( 14(7-43)61-36)66-35-26(54 )19(47)17(45)11(4-40)60-3 5/h2,8,10-57H,3-7H2,1H3/t 8-,10+,11-,12-,13-,14-,15 -,16+,17-,18+,19+,20-,21- ,22-,23-,24-,25-,26-,27-, 28-,29-,30-,31-,32-,33+,3 4-,35-,36-,37-/m1/s1; HAWINQMQXQMONI-OBPZNAFQSA-N |
C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[C H]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C O)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O )[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH] 4O; 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](O[C@@H]([C@@H]([C@H]3O)O)O) CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4 O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5 )CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6 )CO)O)O)O)O)O)CO; O(C1C(OC(O)C(O)C1O)CO) C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C( OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O )C5O)C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C (C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C= C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C( O6)CO)O)O)O)O)O)CO; C[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]1N[C@H]4C=C(CO)[C@ @H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H ](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C @H]5O)[C@H](O)[C@H]4O |
ACARBOSE DERIVED HEXASACCHARIDE; 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE |
| 14244 | AAP CHEMBL1230770 DB07332 |
2 | C17 H16 Cl2 N2 O2 | InChI=1S/C17H16Cl2N2O2/c1 -9-6-7-11(10(2)22)14(8-9) 21-16(17(20)23)15-12(18)4 -3-5-13(15)19/h3-8,16,21H ,1-2H3,(H2,20,23)/t16-/m0 /s1; CJPLEFFCVDQQFZ-INIZCTEOSA-N |
CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)ccc c2Cl; Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O )N)C(=O)C; Clc1cccc(Cl)c1C(Nc2cc(ccc2C(= O)C)C)C(=O)N; Cc1ccc(c(c1)N[C@@H](c2c(cc cc2Cl)Cl)C(=O)N)C(=O)C; CC(=O)c1ccc(C)cc 1N[C@H](C(N)=O)c2c(Cl)cccc2Cl |
ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE |
| 14245 | AAQ ZINC000058631387 |
1 | C19 H21 N7 O | InChI=1S/C19H21N7O/c1-21- 19-23-14-9-13-15(24-18(20 )26-17(13)27)12(16(14)25- 19)7-8-22-10-11-5-3-2-4-6 -11/h2-6,9,22H,7-8,10H2,1 H3,(H2,21,23,25)(H3,20,24 ,26,27); OCMHTFVKOKFMET-UHFFFAOYSA-N |
O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4c cccc4; CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc 4)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc3 c(CCNCc4ccccc4)c2n1)N |
6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 14246 | AAR DB02299 |
1 | C6 H16 N5 O | InChI=1S/C6H15N5O/c7-4(5( 8)12)2-1-3-11-6(9)10/h4H, 1-3,7H2,(H2,8,12)(H4,9,10 ,11)/p+1/t4-/m0/s1; ULEBESPCVWBNIF-BYPYZUCNSA-O |
C(CC(C(=O)N)N)CNC(=[NH2+])N; N[C@@H](CCC NC(N)=[NH2+])C(N)=O; O=C(N)C(N)CCCN\C(=[ NH2+])N; N[CH](CCCNC(N)=[NH2+])C(N)=O; C (C[C@@H](C(=O)N)N)CNC(=[NH2+])N |
ARGININEAMIDE |
| 14247 | AAS | 1 | C8 H10 Hg N2 O4 S | InChI=1S/C6H7N2O2S.C2H4O2 .Hg/c7-5-1-3-6(4-2-5)11(8 ,9)10;1-2(3)4;/h1,3-4H,7H 2,(H2,8,9,10);1H3,(H,3,4) ;/q;;+1/p-1; CEDUTBARXJHKFU-UHFFFAOYSA-M |
CC(=O)O[Hg]c1cc(ccc1N)S(=O)(=O)N; CC(=O) O[Hg]c1cc(ccc1N)[S](N)(=O)=O; O=S(=O)(c1 cc([Hg]OC(=O)C)c(N)cc1)N |
3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE |
| 14248 | AAT DB02844 |
6 | C18 H29 N7 O3 S | InChI=1S/C18H29N7O3S/c19- 6-3-1-2-4-11(5-7-20)29-8- 12-14(26)15(27)18(28-12)2 5-10-24-13-16(21)22-9-23- 17(13)25/h5,9-10,12,14-15 ,18,26-27H,1-4,6-8,19-20H 2,(H2,21,22,23)/t12-,14-, 15-,18-/m1/s1; SUUGLGYBZXSJAA-SCFUHWHPSA-N |
NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O )n2cnc3c(N)ncnc23)=C/CN; n2c1c(ncnc1n(c2 )C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N; NCCCC CC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N) ncnc23)=CCN; c1nc(c2c(n1)n(cn2)[C@H]3[C@ @H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O) N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN )CCCCCN)O)O)N |
S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE |
| 14249 | AAU CHEMBL444621 ZINC000028530470 |
2 | C36 H39 N3 O8 | InChI=1S/C36H39N3O8/c1-46 -33-19-26(10-15-30(33)41) 21-37-29(18-25-6-4-3-5-7- 25)32(43)23-38(35(44)17-1 2-24-8-13-28(40)14-9-24)3 9(36(37)45)22-27-11-16-31 (42)34(20-27)47-2/h3-11,1 3-16,19-20,29,32,40-43H,1 2,17-18,21-23H2,1-2H3/t29 -,32-/m1/s1; LSKQYQOZDSRURR-QLWXXVCSSA-N |
O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc (O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc 5; COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N( Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5 )ccc1O; COc1cc(ccc1O)CN2[C@@H]([C@@H](CN (N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc 4)O)O)Cc5ccccc5; COc1cc(CN2[C@H](Cc3cccc c3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C( =O)CCc5ccc(O)cc5)ccc1O; COc1cc(ccc1O)CN2 C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4 ccc(cc4)O)O)Cc5ccccc5 |
(5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE |
| 14250 | AAV CHEMBL2031461 ZINC000035801511 |
1 | C24 H24 N6 O3 | InChI=1S/C24H24N6O3/c1-16 -3-4-17(23(31)26-22-7-12- 33-27-22)13-21(16)30-15-2 5-20-6-5-18(14-19(20)24(3 0)32)29-10-8-28(2)9-11-29 /h3-7,12-15H,8-11H2,1-2H3 ,(H,26,27,31); SWLHHASUIJPBPZ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc 4C)C(=O)Nc5ccon5; O=C(c4ccc(c(N3C=Nc2ccc (N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5; Cc1c cc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(= O)Nc5ccon5 |
N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide |
| 14251 | AAX DB07333 ZINC000012080863 |
1 | C25 H24 N4 O4 S | InChI=1S/C25H24N4O4S/c1-3 2-23-10-9-21(34(30,31)28- 14-17-7-8-17)13-22(23)29- 25-27-16-24(33-25)19-5-2- 4-18(12-19)20-6-3-11-26-1 5-20/h2-6,9-13,15-17,28H, 7-8,14H2,1H3,(H,27,29); KRGKAARWVPUWSY-UHFFFAOYSA-N |
COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4) S(=O)(=O)NCC5CC5; O=S(=O)(NCC1CC1)c2cc(c (OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5; CO c1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S ](=O)(=O)NCC5CC5 |
N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE |
| 14252 | AAY DB03932 ZINC000003993474 |
4 | C37 H49 N O6 | InChI=1S/C37H49NO6/c1-6-2 3(3)37(42)44-34-16-22(2)1 5-27-9-7-24(4)30(36(27)34 )13-11-28-18-29(40)19-35( 41)38(28)20-25-8-12-31-26 (17-25)10-14-33(43-5)32(3 1)21-39/h7-10,12,14-15,17 ,22-24,28-30,34,36,39-40H ,6,11,13,16,18-21H2,1-5H3 /t22-,23-,24-,28-,29+,30- ,34-,36-/m0/s1; WPVRNXUYVXQXPY-YFAYRSKXSA-N |
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[ C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N 3Cc4ccc5c(c4)ccc(c5CO)OC)O)C; CC[CH](C)C (=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[ CH]3C[CH](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc 5c4)[CH]12; O=C(OC1C2C(=CC(C)C1)C=CC(C)C 2CCC3N(C(=O)CC(O)C3)Cc4ccc5c(c4)ccc(OC)c 5CO)C(C)CC; CCC(C)C(=O)OC1CC(C=C2C1C(C(C =C2)C)CCC3CC(CC(=O)N3Cc4ccc5c(c4)ccc(c5C O)OC)O)C; CC[C@H](C)C(=O)O[C@H]1C[C@@H]( C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O )CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]1 2 |
8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE; LFA703 |
| 14253 | AAZ CHEMBL194176 DB07334 ZINC000008582015 |
1 | C23 H21 N3 O4 S | InChI=1S/C23H21N3O4S/c1-3 -31(27,28)18-10-11-21(29- 2)20(14-18)26-23-25-15-22 (30-23)17-8-6-7-16(13-17) 19-9-4-5-12-24-19/h4-15H, 3H2,1-2H3,(H,25,26); HTIZPBXCJPQDEM-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c 3)c4ccccn4)OC; CC[S](=O)(=O)c1ccc(OC)c(N c2oc(cn2)c3cccc(c3)c4ccccn4)c1; O=S(=O)( c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3) c4)CC |
N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE |
| 14254 | AB0 ZINC000058650504 |
2 | C16 H24 O8 | InChI=1S/C16H24O8/c1-20-8 -22-10-6-12-16(24-11(10)7 -13(17)18)14(19)15-9(23-1 2)4-2-3-5-21-15/h2-3,9-12 ,14-16,19H,4-8H2,1H3,(H,1 7,18)/t9-,10-,11+,12+,14+ ,15-,16+/m0/s1; BUTGPEQQPCQQSZ-RQHZCWAZSA-N |
COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C @@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O; O=C(O )CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC; COCO[C@ H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[ C@@H]2O[C@@H]1CC(O)=O; COCOC1CC2C(C(C3C( O2)CC=CCO3)O)OC1CC(=O)O; COCO[CH]1C[CH]2 O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O) =O |
3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID; CIGUATOXIN ABC RING FRAGMENT |
| 14255 | AB1 CHEMBL729 DB01601 ZINC000003951740 |
28 | C37 H48 N4 O5 | InChI=1S/C37H48N4O5/c1-25 (2)34(41-20-12-19-38-37(4 1)45)36(44)39-30(21-28-15 -7-5-8-16-28)23-32(42)31( 22-29-17-9-6-10-18-29)40- 33(43)24-46-35-26(3)13-11 -14-27(35)4/h5-11,13-18,2 5,30-32,34,42H,12,19-24H2 ,1-4H3,(H,38,45)(H,39,44) (H,40,43)/t30-,31-,32-,34 -/m0/s1; KJHKTHWMRKYKJE-SUGCFTRWSA-N |
O=C(NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)N CCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C; Cc1 cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[ C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC 4=O)O)C; CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@ H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c( C)cccc3C)Cc4ccccc4; CC(C)[CH](N1CCCNC1=O )C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O )COc3c(C)cccc3C)Cc4ccccc4; Cc1cccc(c1OCC (=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)C( C(C)C)N4CCCNC4=O)O)C |
N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE; ABT-378; LOPINAVIR |
| 14256 | AB2 ZINC000024719476 |
3 | C34 H41 N5 O7 S | InChI=1S/C34H41N5O7S/c1-2 3(2)19-38(47(43,44)28-15- 13-27(45-3)14-16-28)21-32 (41)30(17-24-9-5-4-6-10-2 4)39-20-26(36-37-39)22-46 -34(42)35-33-29-12-8-7-11 -25(29)18-31(33)40/h4-16, 20,23,30-33,40-41H,17-19, 21-22H2,1-3H3,(H,35,42)/t 30-,31+,32+,33+/m0/s1; MEWAZRJLRMEJDV-LDLFXXLYSA-N |
CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)N C3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O) Cc5ccccc45)nn3; CC(C)CN(C[C@H]([C@H](Cc1 ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C [C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC; O=S(=O) (c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)C OC(=O)NC4c3ccccc3CC4O)Cc5ccccc5; COc1ccc (cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H] (Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc 5ccccc45)nn3 |
[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE |
| 14257 | AB3 DB04463 ZINC000006744107 |
6 | C15 H17 N5 O | InChI=1S/C15H17N5O/c1-15( 2,3)20-14-11(13(16)17-8-1 8-14)12(19-20)9-5-4-6-10( 21)7-9/h4-8,21H,1-3H3,(H2 ,16,17,18); CPLGZXQPPYRNRC-UHFFFAOYSA-N |
CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N; n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N ; CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13 |
3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL |
| 14258 | AB4 CHEMBL371915 ZINC000001213187 |
2 | C22 H15 Cl2 N O4 S | InChI=1S/C22H15Cl2NO4S/c2 3-14-6-8-18(24)21(11-14)3 0(28,29)25-15-7-10-19(26) 17(12-15)22-16-4-2-1-3-13 (16)5-9-20(22)27/h1-12,25 -27H; KDKVLAFZMJRTEA-UHFFFAOYSA-N |
Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c (O)ccc4ccccc34; c1ccc2c(c1)ccc(c2c3cc(cc c3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O; O=S(=O)( c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O )cc4 |
2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE |
| 14259 | AB5 | 0 | C6 H16 B N O5 | InChI=1S/C6H15BNO5/c8-5(6 (9)10)3-1-2-4-7(11,12)13/ h5,11-13H,1-4,8H2,(H,9,10 )/q-1/p+1/t5-/m0/s1; BLVGFZFOWWBCCZ-YFKPBYRVSA-O |
[B-](CCCC[C@@H](C(=O)O)[NH3+])(O)(O)O; [ B-](CCCCC(C(=O)O)[NH3+])(O)(O)O; [NH3+][ CH](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(CCCC [B-](O)(O)O)[NH3+]; [NH3+][C@@H](CCCC[B- ](O)(O)O)C(O)=O |
2(S)-AMINO-6-BORONOHEXANOIC ACID |
| 14260 | AB6 ZINC000064426522 |
0 | C21 H44 N6 O9 | InChI=1S/C21H44N6O9/c22-3 -1-5-26-6-7-34-19-11(27-2 0(33)12(29)2-4-23)8-10(24 )18(17(19)32)36-21-14(25) 16(31)15(30)13(9-28)35-21 /h10-19,21,26,28-32H,1-9, 22-25H2,(H,27,33)/t10-,11 +,12+,13+,14+,15+,16+,17- ,18+,19-,21+/m0/s1; MJKNCJCIMZKDAF-BORACOTDSA-N |
NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO) [CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O) [CH](O)CCN; C1C(C(C(C(C1NC(=O)C(CCN)O)OC CNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N; C1[C@ @H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@ H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O)O)N)N; NCCCNCCO[C@ @H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@ H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC( =O)[C@H](O)CCN; O=C(NC2CC(N)C(OC1OC(C(O) C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN |
(2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE |
| 14261 | AB7 | 0 | C4 H9 N O2 | InChI=1/C4H9NO2/c1-2-3(5) 4(6)7/h3H,2,5H2,1H3,(H,6, 7)/t3-/m0/s1/f/h6H; QWCKQJZIFLGMSD-KIBXGKIZDA |
CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H] (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC |
ALPHA-AMINOBUTYRIC ACID |
| 14262 | AB8 CHEMBL82235 ZINC000003993473 |
4 | C34 H48 N2 O7 | InChI=1S/C34H48N2O7/c1-7- 21(3)33(39)43-30-15-20(2) 14-24-10-8-22(4)27(32(24) 30)12-11-26-17-25(18-31(3 8)35-5)36(34(40)42-26)19- 23-9-13-28(37)29(16-23)41 -6/h8-10,13-14,16,20-22,2 5-27,30,32,37H,7,11-12,15 ,17-19H2,1-6H3,(H,35,38)/ t20-,21-,22-,25+,26+,27-, 30-,32-/m0/s1; XGCZRGJUCNQVCO-XFAJEYMZSA-N |
O=C(OC1C4C(=CC(C)C1)C=CC(C4CCC2OC(=O)N(C (C2)CC(=O)NC)Cc3ccc(O)c(OC)c3)C)C(C)CC; CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[ C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](N(C(= O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C; CC[C@H ](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C )[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc (O)c(OC)c4)C(=O)O3)[C@@H]12; CC[CH](C)C( =O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[C H]3C[CH](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(= O)O3)[CH]12; CCC(C)C(=O)OC1CC(C=C2C1C(C( C=C2)C)CCC3CC(N(C(=O)O3)Cc4ccc(c(c4)OC)O )CC(=O)NC)C |
(1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE; LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER |
| 14263 | AB9 ZINC000064426451 |
0 | C20 H43 N7 O8 | InChI=1S/C20H43N7O8/c21-2 -1-11(28)19(32)27-10-7-9( 24)17(16(31)18(10)33-6-5- 26-4-3-22)35-20-13(25)15( 30)14(29)12(8-23)34-20/h9 -18,20,26,28-31H,1-8,21-2 5H2,(H,27,32)/t9-,10+,11+ ,12+,13+,14+,15+,16-,17+, 18-,20+/m0/s1; OGRDTONULPXNRP-HSDDYVLRSA-N |
C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C (C(C(C(O2)CN)O)O)N)N; NCCNCCO[CH]1[CH](O )[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2 N)[CH](N)C[CH]1NC(=O)[CH](O)CCN; O=C(NC2 CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCC N)C(O)CCN; C1[C@@H]([C@H]([C@@H]([C@H]([ C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N )N; NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2 O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H ](N)C[C@H]1NC(=O)[C@H](O)CCN |
(2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE |
| 14264 | ABA CHEMBL1230782 ZINC000000901351 |
11 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-2-3(5 )4(6)7/h3H,2,5H2,1H3,(H,6 ,7)/t3-/m0/s1; QWCKQJZIFLGMSD-VKHMYHEASA-N |
CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H] (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC |
ALPHA-AMINOBUTYRIC ACID |
| 14265 | ABB CHEMBL256892 DB02812 ZINC000003916454 |
1 | C20 H26 N6 O4 S | InChI=1S/C20H26N6O4S/c1-1 1(27)26-10-12(28)9-15(26) 18(30)24-14(6-4-8-23-20(2 1)22)17(29)19-25-13-5-2-3 -7-16(13)31-19/h2-3,5,7,1 2,14-15,28H,4,6,8-10H2,1H 3,(H,24,30)(H4,21,22,23)/ t12-,14+,15+/m1/s1; VXDAVYUFYPFGDX-SNPRPXQTSA-N |
O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2 )CCCNC(=[N@H])N)C; CC(=O)N1C[C@H](O)C[C@ H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccc cc3n2; CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@ H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O; CC(= O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N) C(=O)c2sc3ccccc3n2; CC(=O)N1CC(CC1C(=O)N C(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O |
(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE |
| 14266 | ABC DB03617 ZINC000263621316 |
1 | C37 H63 N O26 | InChI=1S/C37H63NO26/c1-8- 15(18(44)25(51)34(57-8)63 -31-13(6-40)59-36(27(53)2 2(31)48)61-29-10(3)56-33( 55)24(50)21(29)47)38-12-4 -11(5-39)30(20(46)17(12)4 3)62-37-28(54)23(49)32(14 (7-41)60-37)64-35-26(52)1 9(45)16(42)9(2)58-35/h4,8 -10,12-55H,5-7H2,1-3H3/t8 -,9-,10-,12+,13-,14-,15-, 16-,17+,18+,19+,20-,21-,2 2-,23-,24-,25-,26-,27-,28 -,29-,30-,31-,32-,33-,34- ,35-,36-,37-/m1/s1; YXELUDMUQSCWQW-HCVSURSQSA-N |
C[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](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@ H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[ C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H]( O)[C@H]4O)C=C3CO)[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]2O)O)O [C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)C )CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O) O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C )O)O)O)O)O)CO; O(C1C(O)C(O)C(O)OC1C)C6OC (C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2O C(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O) C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O) O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C( C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O )O)O)O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[C H](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[ CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH] (O)[CH](O[CH]5CO)O[CH]6[CH](C)O[CH](O)[C H](O)[CH]6O)[CH](O)[CH]4O)C=C3CO)[CH](O) [CH](O)[CH]1O |
MODIFIED ACARBOSE HEXASACCHARIDE |
| 14267 | ABD | 0 | C36 H63 N O29 | InChI=1S/C36H63NO29/c1-7- 13(15(44)23(52)33(57-7)63 -29-11(5-41)61-36(25(54)1 9(29)48)65-28-10(4-40)59- 32(56)22(51)18(28)47)37-3 1-21(50)17(46)27(9(3-39)5 8-31)64-35-26(55)20(49)30 (12(6-42)62-35)66-34-24(5 3)16(45)14(43)8(2-38)60-3 4/h7-56H,2-6H2,1H3/t7-,8- ,9-,10-,11-,12-,13-,14-,1 5+,16+,17-,18-,19-,20-,21 -,22-,23-,24-,25-,26-,27- ,28-,29-,30-,31+,32-,33-, 34-,35-,36-/m1/s1; XYLYUKMDEOTGPI-LNGBAUQKSA-N |
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C( C3O)O)O)CO)CO)O)O)NC4C(C(C(C(O4)CO)OC5C( C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O )O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH] (O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[C H]3CO)[CH](O)[CH](O)[CH]1N[CH]4O[CH](CO) [CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO) [CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH]( O)[CH]4O; 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](O[C@H]([C@@H]([C@H]3O )O)O)CO)CO)O)O)N[C@@H]4[C@@H]([C@H]([C@@ H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@ H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@ H]([C@H](O6)CO)O)O)O)O)O)O)O; C[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]1N[C@H]4O [C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H]( O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6 O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O; O(C1C (OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4OC( CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O )C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO |
ACARBOSE DERIVED HEXASACCHARIDE |
| 14268 | ABE DB02590 |
12 | C6 H12 O4 | InChI=1S/C6H12O4/c1-3-4(7 )2-5(8)6(9)10-3/h3-9H,2H2 ,1H3/t3-,4-,5-,6+/m1/s1; KYPWIZMAJMNPMJ-KAZBKCHUSA-N |
CC1C(CC(C(O1)O)O)O; C[C@@H]1[C@@H](C[C@H ]([C@H](O1)O)O)O; C[CH]1O[CH](O)[CH](O)C [CH]1O; OC1C(OC(O)C(O)C1)C; C[C@H]1O[C@H ](O)[C@H](O)C[C@H]1O |
alpha-D-Abequopyranose; alpha-D-Abequose; 3,6-dideoxy-alpha-D-xylo-hexopyranose; 3,6-dideoxy-alpha-D-gulopyranose; 3,6-dideoxy-alpha-D-galactopyranose; 3-deoxy-alpha-D-fucopyranose; D-Abequose; Abequose |
| 14269 | ABF CHEMBL1230787 DB04127 ZINC000004521831 |
3 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-3-2( 1-12-14(9,10)11)13-5(8)4( 3)7/h2-8H,1H2,(H2,9,10,11 )/t2-,3-,4+,5-/m1/s1; KTVPXOYAKDPRHY-SQOUGZDYSA-N |
C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP (=O)(O)O; O[CH]1O[CH](CO[P](O)(O)=O)[CH] (O)[CH]1O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O ; O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O) [C@@H]1O; O=P(O)(O)OCC1OC(O)C(O)C1O |
5-O-phosphono-beta-D-arabinofuranose; BETA-D-ARABINOFURANOSE-5'-PHOSPHATE; 5-O-phosphono-beta-D-arabinose; 5-O-phosphono-D-arabinose; 5-O-phosphono-arabinose |
| 14270 | ABG | 0 | C11 H18 N5 O12 P3 | InChI=1S/C11H18N5O12P3/c1 2-9-6-10(14-2-13-9)16(3-1 5-6)11-8(18)7(17)5(27-11) 1-26-31(24,25)28-30(22,23 )4-29(19,20)21/h2-3,5,7-8 ,11,17-18H,1,4H2,(H,22,23 )(H,24,25)(H2,12,13,14)(H 2,19,20,21)/t5-,7-,8-,11- /m1/s1; UFZTZBNSLXELAL-IOSLPCCCSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O) O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO [P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C O[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H ](O)[C@H]3O; O=P(O)(O)CP(=O)(O)OP(=O)(O) OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C P(=O)(O)O)O)O)O)N |
ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE |
| 14271 | ABH DB01983 ZINC000169748469 |
29 | C6 H15 B N O5 | InChI=1S/C6H15BNO5/c8-5(6 (9)10)3-1-2-4-7(11,12)13/ h5,11-13H,1-4,8H2,(H,9,10 )/q-1/t5-/m0/s1; BLVGFZFOWWBCCZ-YFKPBYRVSA-N |
N[C@@H](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C( N)CCCC[B-](O)(O)O; [B-](CCCCC(C(=O)O)N)( O)(O)O; [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O ; N[CH](CCCC[B-](O)(O)O)C(O)=O |
2(S)-AMINO-6-BORONOHEXANOIC ACID |
| 14272 | ABI DB01939 |
1 | C8 H9 N4 | InChI=1S/C8H8N4/c9-8(10)5 -1-2-6-7(3-5)12-4-11-6/h1 -4H,(H3,9,10)(H,11,12)/p+ 1; UHGFPMUGEQINGV-UHFFFAOYSA-O |
NC(=[NH2+])c1ccc2nc[nH]c2c1; c1cc2c(cc1C (=[NH2+])N)[nH]cn2; n2c1ccc(cc1nc2)\C(=[ NH2+])N |
5-AMIDINO-BENZIMIDAZOLE |
| 14273 | ABJ CHEMBL1230790 DB07335 |
2 | C14 H15 N5 O | InChI=1S/C14H15N5O/c1-8(2 )19-14-11(13(15)16-7-17-1 4)12(18-19)9-4-3-5-10(20) 6-9/h3-8,20H,1-2H3,(H2,15 ,16,17); MWYBBCLGEHZSCP-UHFFFAOYSA-N |
CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N; CC (C)n1nc(c2cccc(O)c2)c3c(N)ncnc13; n1c(c2 c(nc1)n(nc2c3cccc(O)c3)C(C)C)N |
3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL |
| 14274 | ABK | 0 | C5 H7 F2 N O3 | InChI=1/C5H7F2NO3/c6-3(7) 1-2(8)4(9)5(10)11/h2-3H,1 ,8H2,(H,10,11)/t2-/m0/s1/ f/h10H; SIDURDZMYAFRSX-YGDXHSIUDQ |
C([C@@H](C(=O)C(=O)O)N)C(F)F; O=C(C(=O)O )C(N)CC(F)F; N[C@@H](CC(F)F)C(=O)C(O)=O; C(C(C(=O)C(=O)O)N)C(F)F; N[CH](CC(F)F)C (=O)C(O)=O |
3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID |
| 14275 | ABL DB04096 ZINC000015787448 |
6 | C12 H21 N O10 | InChI=1S/C12H21NO10/c14-1 -3-10(7(18)8(19)11(21)13- 3)23-12-9(20)6(17)5(16)4( 2-15)22-12/h3-10,12,14-20 H,1-2H2,(H,13,21)/t3-,4-, 5-,6+,7-,8-,9-,10-,12+/m1 /s1; WXSNJJDPPISYEF-ZNLUKOTNSA-N |
O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO ; C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O) O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO )O)O)O)O; OC[C@H]1NC(=O)[C@H](O)[C@@H](O )[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H] (O)[C@H]2O; C(C1C(C(C(C(=O)N1)O)O)OC2C(C (C(C(O2)CO)O)O)O)O; OC[CH]1NC(=O)[CH](O) [CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O )[CH]2O |
(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside; 5-amino-5-deoxy-cellobiono-1,5-lactam; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside |
| 14276 | ABM DB02798 ZINC000003914599 |
4 | C11 H16 N5 O6 P | InChI=1S/C11H16N5O6P/c1-2 3(19,20)21-2-5-7(17)8(18) 11(22-5)16-4-15-6-9(12)13 -3-14-10(6)16/h3-5,7-8,11 ,17-18H,2H2,1H3,(H,19,20) (H2,12,13,14)/t5-,7-,8-,1 1-/m1/s1; PXSSQXBLDTZHLF-IOSLPCCCSA-N |
C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@ H]1O)n2cnc3c(N)ncnc23; O=P(O)(OCC3OC(n2c nc1c(ncnc12)N)C(O)C3O)C; C[P](O)(=O)OC[C H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O) O; C[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@ H](O1)n2cnc3c2ncnc3N)O)O |
METHYL PHOSPHONIC ACID ADENOSINE ESTER; ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE |
| 14277 | ABN CHEMBL522 DB02464 ZINC000006096244 |
37 | C7 H9 N | InChI=1S/C7H9N/c8-6-7-4-2 -1-3-5-7/h1-5H,6,8H2; WGQKYBSKWIADBV-UHFFFAOYSA-N |
c1ccc(cc1)CN; NCc1ccccc1 | BENZYLAMINE |
| 14278 | ABO DB07336 ZINC000014961815 |
1 | C21 H16 N4 O2 | InChI=1S/C21H16N4O2/c1-27 -19-11-13(7-9-18(19)26)12 -6-8-14-17(10-12)24-25-20 (14)21-22-15-4-2-3-5-16(1 5)23-21/h2-11,26H,1H3,(H, 22,23)(H,24,25); GYPHGCGOSZJXOT-UHFFFAOYSA-N |
Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5O C; COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH] c5ccccc5n4; COc1cc(ccc1O)c2ccc3c([nH]nc3 c4[nH]c5ccccc5n4)c2 |
4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL |
| 14279 | ABP CHEMBL1230795 DB04554 ZINC000013548110 |
1 | C10 H14 Br N5 O10 P2 | InChI=1S/C10H14BrN5O10P2/ c11-10-15-4-7(12)13-2-14- 8(4)16(10)9-6(18)5(17)3(2 5-9)1-24-28(22,23)26-27(1 9,20)21/h2-3,5-6,9,17-18H ,1H2,(H,22,23)(H2,12,13,1 4)(H2,19,20,21)/t3-,5-,6- ,9-/m1/s1; KVVVTFSHHQCHNZ-UUOKFMHZSA-N |
Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O) (O)=O)[CH](O)[CH]3O)c(Br)nc12; c1nc(c2c( n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O 3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N; Nc1ncn c2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O )=O)[C@@H](O)[C@H]3O)c(Br)nc12; c1nc(c2c (n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O )(O)O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC(n2 c(Br)nc1c(ncnc12)N)C(O)C3O |
8-BROMOADENOSINE-5'-DIPHOSPHATE |
| 14280 | ABQ CHEMBL1938415 ZINC000073223440 |
1 | C24 H24 F N7 O2 | InChI=1S/C24H24FN7O2/c1-1 3(2)32-9-16(21-23(26)28-1 2-29-24(21)32)22(33)18-7- 27-8-20(30-18)31-19-11-34 -10-17(19)14-3-5-15(25)6- 4-14/h3-9,12-13,17,19H,10 -11H2,1-2H3,(H,30,31)(H2, 26,28,29)/t17-,19-/m1/s1; YXZBQCQAYNRRFP-IEBWSBKVSA-N |
CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4C OCC4c5ccc(cc5)F; Fc1ccc(cc1)C5COCC5Nc4nc (C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4; CC(C )n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F) cc4)n2)c5c(N)ncnc15; CC(C)n1cc(C(=O)c2cn cc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c( N)ncnc15; CC(C)n1cc(c2c1ncnc2N)C(=O)c3cn cc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F |
[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone |
| 14281 | ABR ZINC000058660404 |
0 | C18 H22 N5 O7 P | InChI=1S/C18H22N5O7P/c24- 12-6-15(30-14(12)8-29-31( 26,27)28)23-10-22-16-17(2 0-9-21-18(16)23)19-7-13(2 5)11-4-2-1-3-5-11/h1-5,9- 10,12-15,24-25H,6-8H2,(H, 19,20,21)(H2,26,27,28)/t1 2-,13-,14+,15+/m0/s1; XQQQZMWASYSYAT-BYNSBNAKSA-N |
c1ccc(cc1)[C@H](CNc2c3c(ncn2)n(cn3)[C@H] 4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O; O[CH] 1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH ](O)c4ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2c nc1c(ncnc12)NCC(O)c3ccccc3)CC4O; O[C@H]1 C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC [C@H](O)c4ccccc4)ncnc23; c1ccc(cc1)C(CNc 2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O) O |
(R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| 14282 | ABS ZINC000058626911 |
0 | C18 H22 N5 O7 P | InChI=1S/C18H22N5O7P/c24- 12-6-15(30-14(12)8-29-31( 26,27)28)23-10-22-16-17(2 0-9-21-18(16)23)19-7-13(2 5)11-4-2-1-3-5-11/h1-5,9- 10,12-15,24-25H,6-8H2,(H, 19,20,21)(H2,26,27,28)/t1 2-,13+,14+,15+/m0/s1; XQQQZMWASYSYAT-GBJTYRQASA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c nc3c(NC[C@@H](O)c4ccccc4)ncnc23; c1ccc(c c1)[C@@H](CNc2c3c(ncn2)n(cn3)[C@H]4C[C@@ H]([C@H](O4)COP(=O)(O)O)O)O; O[CH]1C[CH] (O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH](O)c4 ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2cnc1c(n cnc12)NCC(O)c3ccccc3)CC4O; c1ccc(cc1)C(C Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O) O)O |
(S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| 14283 | ABT ZINC000263621298 |
2 | C10 H17 B N5 O12 P3 | InChI=1S/C10H17BN5O12P3/c 1-5-3-16(10(18)13-9(5)17) 8-2-6(14-15-12)7(26-8)4-2 5-29(11,19)27-31(23,24)28 -30(20,21)22/h3,6-8,11,19 H,2,4H2,1H3,(H,23,24)(H,1 3,17,18)(H2,20,21,22)/t6- ,7+,8+,29+/m0/s1; YRFDNFJEDDBNDW-NYNRLPRQSA-N |
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C O[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C (=O)NC1=O; B=P(O)(OC[C@@H]1[C@H](C[C@@H] (O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O[P@] (=O)(O)OP(=O)(O)O; CC1=CN([CH]2C[CH](N=[ N+]=[N-])[CH](CO[P](O)(=B)O[P](O)(=O)O[P ](O)(O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O) (O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C) CC2\N=[N+]=[N-]; B=P(O)(OCC1C(CC(O1)N2C= C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(= O)(O)O |
3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE |
| 14284 | ABU CHEMBL96 DB02530 ZINC000001532620 |
388 | C4 H9 N O2 | InChI=1S/C4H9NO2/c5-3-1-2 -4(6)7/h1-3,5H2,(H,6,7); BTCSSZJGUNDROE-UHFFFAOYSA-N |
NCCCC(O)=O; O=C(O)CCCN; C(CC(=O)O)CN | GAMMA-AMINO-BUTANOIC ACID; GAMMA(AMINO)-BUTYRIC ACID |
| 14285 | ABV CHEMBL329785 ZINC000006476824 |
10 | C7 H6 N2 S | InChI=1S/C7H6N2S/c8-7-9-5 -3-1-2-4-6(5)10-7/h1-4H,( H2,8,9); UHGULLIUJBCTEF-UHFFFAOYSA-N |
c1ccc2c(c1)nc(s2)N; Nc1sc2ccccc2n1; n1c2 ccccc2sc1N |
1,3-benzothiazol-2-amine; 2-Aminobenzothiazole |
| 14286 | ABW CHEMBL183817 DB03257 ZINC000005962783 |
1 | C14 H23 N O6 | InChI=1S/C14H23NO6/c1-7(2 )5-10(15-8(3)16)12-9(14(1 9)20-4)6-11(21-12)13(17)1 8/h7,9-12H,5-6H2,1-4H3,(H ,15,16)(H,17,18)/t9-,10+, 11-,12-/m1/s1; MUJPWSPVNZGJOW-WRWGMCAJSA-N |
COC(=O)[CH]1C[CH](O[CH]1[CH](CC(C)C)NC(C )=O)C(O)=O; COC(=O)[C@@H]1C[C@@H](O[C@H] 1[C@H](CC(C)C)NC(C)=O)C(O)=O; CC(C)CC(C1 C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C; CC(C)C[C @@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O )OC)NC(=O)C; O=C(NC(C1OC(C(=O)O)CC1C(=O) OC)CC(C)C)C |
5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID |
| 14287 | ABX CHEMBL369125 ZINC000005962782 |
1 | C14 H24 N2 O5 | InChI=1S/C14H24N2O5/c1-7( 2)5-10(15-8(3)17)12-9(14( 20)21-4)6-11(16-12)13(18) 19/h7,9-12,16H,5-6H2,1-4H 3,(H,15,17)(H,18,19)/t9-, 10+,11-,12-/m1/s1; OXAVBPLKPVSWSQ-WRWGMCAJSA-N |
CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C ; COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC( C)C)NC(C)=O)C(O)=O; O=C(NC(C1NC(C(=O)O)C C1C(=O)OC)CC(C)C)C; CC(C)C[C@@H]([C@H]1[ C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C; COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC( C)=O)C(O)=O |
5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE |
| 14288 | ABY DB02943 ZINC000006484319 |
8 | C17 H25 N3 O5 S | InChI=1S/C17H25N3O5S/c1-2 5-13-6-4-12(5-7-13)10-26- 11-14(17(24)19-9-16(22)23 )20-15(21)3-2-8-18/h4-7,1 4H,2-3,8-11,18H2,1H3,(H,1 9,24)(H,20,21)(H,22,23)/t 14-/m0/s1; OMOPDEZZBQHMGS-AWEZNQCLSA-N |
COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O )cc1; COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC( =O)CCCN; COc1ccc(CSC[C@H](NC(=O)CCCN)C(= O)NCC(O)=O)cc1; COc1ccc(cc1)CSC[C@@H](C( =O)NCC(=O)O)NC(=O)CCCN; O=C(O)CNC(=O)C(N C(=O)CCCN)CSCc1ccc(OC)cc1 |
N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE |
| 14289 | ABZ CHEMBL313405 DB07337 ZINC000003605954 |
1 | C19 H14 Cl N7 | InChI=1S/C19H14ClN7/c20-1 5-5-6-16-13(7-8-23-16)14( 15)9-17-25-18(22)27-19(26 -17)24-12-3-1-11(10-21)2- 4-12/h1-8,23H,9H2,(H3,22, 24,25,26,27); SOKOHDQTKSROQZ-UHFFFAOYSA-N |
c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4 ccc3Cl; Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(N c4ccc(cc4)C#N)n1; N#Cc1ccc(cc1)Nc2nc(nc( n2)Cc3c(Cl)ccc4c3ccn4)N |
4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE |
| 14290 | AC0 CHEMBL274467 DB04619 ZINC000000896628 |
5 | C8 H8 O | InChI=1S/C8H8O/c1-7(9)8-5 -3-2-4-6-8/h2-6H,1H3; KWOLFJPFCHCOCG-UHFFFAOYSA-N |
O=C(c1ccccc1)C; CC(=O)c1ccccc1 | 1-PHENYLETHANONE; ACETOPHENONE |
| 14291 | AC1 DB02218 ZINC000058638973 |
198 | C13 H23 N O8 | InChI=1S/C13H23NO8/c1-4-7 (10(18)12(20)13(21)22-4)1 4-6-2-5(3-15)8(16)11(19)9 (6)17/h2,4,6-21H,3H2,1H3/ t4-,6+,7-,8-,9+,10+,11+,1 2-,13+/m1/s1; RBZIIHWPZWOIDU-ZCGMLSCUSA-N |
CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C O; C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH ]2C=C(CO)[CH](O)[CH](O)[CH]2O; C[C@@H]1[ C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2 C=C([C@H]([C@@H]([C@H]2O)O)O)CO; OC2C(NC 1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C; C[C@H] 1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H] 2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O |
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose; 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL; 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose; 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose; 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose |
| 14292 | AC2 CHEMBL184 DB00787 ZINC000001530555 |
15 | C8 H11 N5 O3 | InChI=1S/C8H11N5O3/c9-8-1 1-6-5(7(15)12-8)10-3-13(6 )4-16-2-1-14/h3,14H,1-2,4 H2,(H3,9,11,12,15); MKUXAQIIEYXACX-UHFFFAOYSA-N |
c1nc2c(n1COCCO)N=C(NC2=O)N; O=C1c2ncn(c2 N=C(N1)N)COCCO; NC1=Nc2n(COCCO)cnc2C(=O) N1 |
9-HYROXYETHOXYMETHYLGUANINE |
| 14293 | AC4 | 0 | C9 H15 N4 O8 P | InChI=1/C9H15N4O8P/c10-7- 4(8(11)16)12-2-13(7)9-6(1 5)5(14)3(21-9)1-20-22(17, 18)19/h2-3,5-6,9,14-15H,1 ,10H2,(H2,11,16)(H2,17,18 ,19)/t3-,5-,6-,9-/m1/s1/f /h17-18H,11H2; NOTGFIUVDGNKRI-JBGRYKIDDP |
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH] 2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N; O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N) C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]2O)c1N |
AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE; AICAR |
| 14294 | AC5 CHEMBL295830 DB04620 ZINC000000001234 |
2 | C6 H11 N O2 | InChI=1S/C6H11NO2/c7-6(5( 8)9)3-1-2-4-6/h1-4,7H2,(H ,8,9); NILQLFBWTXNUOE-UHFFFAOYSA-N |
NC1(CCCC1)C(O)=O; O=C(O)C1(N)CCCC1; C1CC C(C1)(C(=O)O)N |
1-AMINOCYCLOPENTANECARBOXYLIC ACID; CYCLO-LEUCINE |
| 14295 | AC6 CHEMBL201083 ZINC000000330136 |
4 | C8 H8 O2 | InChI=1S/C8H8O2/c1-6(9)7- 2-4-8(10)5-3-7/h2-5,10H,1 H3; TXFPEBPIARQUIG-UHFFFAOYSA-N |
CC(=O)c1ccc(O)cc1; O=C(c1ccc(O)cc1)C; CC (=O)c1ccc(cc1)O |
P-HYDROXYACETOPHENONE |
| 14296 | AC7 CHEMBL110610 ZINC000026850341 |
1 | C27 H26 N2 O8 | InChI=1S/C27H26N2O8/c1-33 -23(30)9-7-6-8-20(16-10-1 8(14-28)24(34-2)21(12-16) 26(31)36-4)17-11-19(15-29 )25(35-3)22(13-17)27(32)3 7-5/h8,10-13H,6-7,9H2,1-5 H3; KTXLKUASBPHAEE-UHFFFAOYSA-N |
COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O) OC)c2cc(C#N)c(OC)c(c2)C(=O)OC; COC(=O)CC CC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N )c(OC)c(c2)C(=O)OC; COc1c(cc(cc1C(=O)OC) C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C# N)C#N |
dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) |
| 14297 | AC8 ZINC000205359572 |
2 | C21 H37 N7 O19 P4 S | InChI=1S/C21H37N7O19P4S/c 1-21(2,16(30)19(31)24-4-3 -12(29)23-5-6-52)8-43-51( 40,41)47-50(38,39)42-7-11 -14(45-48(32,33)34)15(46- 49(35,36)37)20(44-11)28-1 0-27-13-17(22)25-9-26-18( 13)28/h9-11,14-16,20,30,5 2H,3-8H2,1-2H3,(H,23,29)( H,24,31)(H,38,39)(H,40,41 )(H2,22,25,26)(H2,32,33,3 4)(H2,35,36,37)/t11-,14-, 15-,16+,20-/m1/s1; SAXULFDJRFDTDN-IBOSZNHHSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)OP(=O)(O)O)OP(=O)(O)O)C(C(= O)NCCC(=O)NCCS)O; CC(C)(CO[P](O)(=O)O[P] (O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O )[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C @@H](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O) (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O) (O)=O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 )[CH](O)C(=O)NCCC(=O)NCCS; O=C(NCCS)CCNC (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC (n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3OP(=O)( O)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3 N)OP(=O)(O)O)OP(=O)(O)O)[C@H](C(=O)NCCC( =O)NCCS)O |
[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate |
| 14298 | AC9 | 0 | C15 H21 Cr O6 | InChI=1S/3C5H8O2.Cr/c3*1- 4(6)3-5(2)7;/h3*3,6H,1-2H 3;/q;;;+3/p-3/b3*4-3-;; JWORPXLMBPOPPU-LNTINUHCSA-K |
CC1=CC(=O[Cr]23(O1)(OC(=CC(=O2)C)C)OC(=C C(=O3)C)C)C; CC(=O)C=C(C)O[Cr](OC(=CC(=O )C)C)OC(=CC(=O)C)C |
TRISACETYLACETONATOCHROMIUM(III) |
| 14299 | ACA CHEMBL1046 DB00513 ZINC000001529425 |
31 | C6 H13 N O2 | InChI=1S/C6H13NO2/c7-5-3- 1-2-4-6(8)9/h1-5,7H2,(H,8 ,9); SLXKOJJOQWFEFD-UHFFFAOYSA-N |
O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O) =O |
6-AMINOHEXANOIC ACID; AMINOCAPROIC ACID |
| 14300 | ACB DB04313 ZINC000001677332 |
1 | C5 H9 N O4 | InChI=1S/C5H9NO4/c1-2(4(7 )8)3(6)5(9)10/h2-3H,6H2,1 H3,(H,7,8)(H,9,10)/t2-,3+ /m0/s1; LXRUAYBIUSUULX-STHAYSLISA-N |
C[C@@H]([C@@H](N)C(O)=O)C(O)=O; CC(C(C(= O)O)N)C(=O)O; C[CH]([CH](N)C(O)=O)C(O)=O ; C[C@@H]([C@H](C(=O)O)N)C(=O)O; O=C(O)C (N)C(C(=O)O)C |
3-METHYL-BETA-D-ASPARTIC ACID; (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID |
| 14301 | ACC | 1 | C13 H24 N3 O6 S2 | InChI=1S/C13H23N3O6S2/c1- 24-6-9(13(21)22)16-11(18) 8(5-23)15-10(17)4-2-3-7(1 4)12(19)20/h7-9,23H,2-6,1 4H2,1H3,(H,15,17)(H,16,18 )(H,19,20)(H,21,22)/p+1/t 7-,8-,9+/m0/s1; FTCBRKCNMSXWJP-XHNCKOQMSA-O |
O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+] )CS)CSC; CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CC CC(C(=O)O)[NH3+]; CSC[CH](NC(=O)[CH](CS) NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O; CSC[ C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3 +])C(O)=O)C(O)=O; CSC[C@H](C(=O)O)NC(=O) [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+] |
N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE |
| 14302 | ACD CHEMBL15594 DB04557 ZINC000004474696 |
72 | C20 H32 O2 | InChI=1S/C20H32O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20(21)22 /h6-7,9-10,12-13,15-16H,2 -5,8,11,14,17-19H2,1H3,(H ,21,22)/b7-6-,10-9-,13-12 -,16-15-; YZXBAPSDXZZRGB-DOFZRALJSA-N |
CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O; O =C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC; CC CCCC=CCC=CCC=CCC=CCCCC(=O)O; CCCCC\C=C/C \C=C/C\C=C/C\C=C/CCCC(=O)O; CCCCCC=CCC=C CC=CCC=CCCCC(O)=O |
ARACHIDONIC ACID |
| 14303 | ACE CHEMBL170365 |
1 | C2 H4 O | InChI=1S/C2H4O/c1-2-3/h2H ,1H3; IKHGUXGNUITLKF-UHFFFAOYSA-N |
CC=O; O=CC | ACETYL GROUP |
| 14304 | ACF CHEMBL1230804 ZINC000024802898 |
1 | C18 H24 Cl N3 O4 | InChI=1S/C18H24ClN3O4/c19 -14-5-3-11(18(24)25)8-16( 14)26-10-12-4-6-15(21-12) 17(23)22-7-1-2-13(22)9-20 /h3,5,8,12-13,15,21H,1-2, 4,6-7,9-10,20H2,(H,24,25) /t12-,13+,15+/m1/s1; DUMYZIXJYDQLTO-IPYPFGDCSA-N |
O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c (Cl)cc3; c1cc(c(cc1C(=O)O)OCC2CCC(N2)C(= O)N3CCCC3CN)Cl; c1cc(c(cc1C(=O)O)OC[C@H] 2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)Cl; NC[CH ]1CCCN1C(=O)[CH]2CC[CH](COc3cc(ccc3Cl)C( O)=O)N2; NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@ H](COc3cc(ccc3Cl)C(O)=O)N2 |
3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID |
| 14305 | ACG DB04439 ZINC000263620958 |
2 | C31 H53 N O22 | InChI=1S/C31H53NO22/c1-7- 13(32-10-3-9(4-33)25(18(4 0)15(10)37)52-30-23(45)17 (39)14(36)8(2)49-30)16(38 )22(44)29(48-7)53-27-12(6 -35)51-31(24(46)20(27)42) 54-26-11(5-34)50-28(47)21 (43)19(26)41/h3,7-8,10-47 H,4-6H2,1-2H3/t7-,8-,10+, 11-,12-,13-,14-,15+,16+,1 7+,18-,19-,20-,21-,22-,23 -,24-,25-,26-,27-,28+,29- ,30-,31-/m1/s1; QWNATFSCUHKKDP-WYKVUHPSSA-N |
C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[C H]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH] (O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[C H]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O )[CH]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)N[C@H]4C=C([C@H]([C@@H]([ C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@ H](O5)C)O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[ C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C) O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C @@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O )O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H] (O)[C@@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C (OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O) NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)C)O)O)O)C O; O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(C) C(NC3C=C(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3 O)C(O)C4O)C(O)C5O)CO |
MODIFIED ACARBOSE PENTASACCHARIDE |
| 14306 | ACH CHEMBL667 DB03128 ZINC000003079336 |
93 | C7 H16 N O2 | InChI=1S/C7H16NO2/c1-7(9) 10-6-5-8(2,3)4/h5-6H2,1-4 H3/q+1; OIPILFWXSMYKGL-UHFFFAOYSA-N |
O=C(OCC[N+](C)(C)C)C; CC(=O)OCC[N+](C)(C )C |
ACETYLCHOLINE |
| 14307 | ACI CHEMBL1230806 DB02120 ZINC000005413017 |
23 | C7 H13 N O4 | InChI=1S/C7H13NO4/c8-4-1- 3(2-9)5(10)7(12)6(4)11/h1 ,4-7,9-12H,2,8H2/t4-,5+,6 -,7-/m0/s1; XPHOBMULWMGEBA-VZFHVOOUSA-N |
C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO) [CH](O)[CH](O)[CH]1O; OC1C(N)C=C(C(O)C1O )CO |
6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL |
| 14308 | ACJ CHEMBL222440 DB07338 ZINC000002032367 |
7 | C14 H7 Cl F3 N O5 | InChI=1S/C14H7ClF3NO5/c15 -10-5-7(14(16,17)18)1-4-1 2(10)24-8-2-3-11(19(22)23 )9(6-8)13(20)21/h1-6H,(H, 20,21); NUFNQYOELLVIPL-UHFFFAOYSA-N |
OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+ ]([O-])=O; c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc( c(c2)C(=O)O)[N+](=O)[O-]; Clc2cc(ccc2Oc1 cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F |
5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID |
| 14309 | ACK ZINC000001564775 |
14 | C10 H12 N5 O6 P | InChI=1S/C10H12N5O6P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7-6(4(1-16)19-10)20-2 2(17,18)21-7/h2-4,6-7,10, 16H,1H2,(H,17,18)(H2,11,1 2,13)/t4-,6-,7-,10-/m1/s1; KMYWVDDIPVNLME-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O 4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@ @H]([C@H](O3)CO)OP(=O)(O4)O)N; Nc1ncnc2n (cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=O)O[C H]34; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[ C@H]4O[P](O)(=O)O[C@@H]34 |
2',3'- cyclic AMP |
| 14310 | ACL | 0 | C7 H15 Cl N4 O | InChI=1S/C7H15ClN4O/c8-4- 6(13)5(9)2-1-3-12-7(10)11 /h5H,1-4,9H2,(H4,10,11,12 )/t5-/m0/s1; VNDNKFJKUBLYQB-YFKPBYRVSA-N |
C(CC(C(=O)CCl)N)CNC(=N)N; N[CH](CCCNC(N) =N)C(=O)CCl; N[C@@H](CCCNC(N)=N)C(=O)CCl ; ClCC(=O)C(N)CCCNC(=[N@H])N; C(C[C@@H]( C(=O)CCl)N)CNC(=N)N |
DEOXY-CHLOROMETHYL-ARGININE |
| 14311 | ACM CHEMBL16081 DB02736 ZINC000008034818 |
4 | C2 H5 N O | InChI=1S/C2H5NO/c1-2(3)4/ h1H3,(H2,3,4); DLFVBJFMPXGRIB-UHFFFAOYSA-N |
O=C(N)C; CC(N)=O; CC(=O)N | ACETAMIDE |
| 14312 | ACN CHEMBL14253 ZINC000000895111 |
20 | C3 H6 O | InChI=1S/C3H6O/c1-3(2)4/h 1-2H3; CSCPPACGZOOCGX-UHFFFAOYSA-N |
CC(C)=O; O=C(C)C; CC(=O)C | ACETONE |
| 14313 | ACO CHEMBL1230809 ZINC000008551095 |
858 | C23 H38 N7 O17 P3 S | InChI=1S/C23H38N7O17P3S/c 1-12(31)51-7-6-25-14(32)4 -5-26-21(35)18(34)23(2,3) 9-44-50(41,42)47-49(39,40 )43-8-13-17(46-48(36,37)3 8)16(33)22(45-13)30-11-29 -15-19(24)27-10-28-20(15) 30/h10-11,13,16-18,22,33- 34H,4-9H2,1-3H3,(H,25,32) (H,26,35)(H,39,40)(H,41,4 2)(H2,24,27,28)(H2,36,37, 38)/t13-,16-,17-,18+,22-/ m1/s1; ZSLZBFCDCINBPY-ZSJPKINUSA-N |
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[ P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)O; CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C) (C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c( N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)( C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc 12)N)C(O)C3OP(=O)(O)O)C; CC(=O)SCCNC(=O) CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O) =O)n2cnc3c(N)ncnc23; CC(=O)SCCNC(=O)CCNC (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C( C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
ACETYL COENZYME *A |
| 14314 | ACP CHEMBL133463 DB03909 ZINC000008295124 |
716 | C11 H18 N5 O12 P3 | InChI=1S/C11H18N5O12P3/c1 2-9-6-10(14-2-13-9)16(3-1 5-6)11-8(18)7(17)5(27-11) 1-26-31(24,25)28-30(22,23 )4-29(19,20)21/h2-3,5,7-8 ,11,17-18H,1,4H2,(H,22,23 )(H,24,25)(H2,12,13,14)(H 2,19,20,21)/t5-,7-,8-,11- /m1/s1; UFZTZBNSLXELAL-IOSLPCCCSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O; O= P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c( ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O )(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[ C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O) =O)[C@@H](O)[C@H]3O |
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER; ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE |
| 14315 | ACQ DB03755 ZINC000048015934 |
1 | C11 H19 N5 O15 P4 | InChI=1S/C11H19N5O15P4/c1 2-9-6-10(14-2-13-9)16(3-1 5-6)11-8(18)7(17)5(29-11) 1-28-35(26,27)31-33(21,22 )4-32(19,20)30-34(23,24)2 5/h2-3,5,7-8,11,17-18H,1, 4H2,(H,19,20)(H,21,22)(H, 26,27)(H2,12,13,14)(H2,23 ,24,25)/t5-,7-,8-,11-/m1/ s1; ARRGHMSEJJFDME-IOSLPCCCSA-N |
O=P(O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3 OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1 )n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O )(O)OP(=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](= O)(O)O[P@](=O)(C[P@](=O)(O)OP(=O)(O)O)O) O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]( O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O [C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O) (=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER; ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE |
| 14316 | ACR | 0 | C25 H43 N O18 | InChI=1S/C25H43NO18/c1-6- 11(26-8-2-7(3-27)12(30)15 (33)13(8)31)14(32)19(37)2 4(40-6)43-22-10(5-29)42-2 5(20(38)17(22)35)44-21-9( 4-28)41-23(39)18(36)16(21 )34/h2,6,8-39H,3-5H2,1H3/ t6-,8+,9-,10-,11-,12-,13+ ,14+,15+,16-,17-,18-,19-, 20-,21-,22-,23+,24-,25-/m 1/s1; XUFXOAAUWZOOIT-WVJZLWNXSA-N |
C[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]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4 O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC (C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O) CO; 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](O[C@@H]([C@@H]([C@H]3O)O)O) CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4 O)O)O)CO; C[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]1N[CH]4C=C (CO)[CH](O)[CH](O)[CH]4O; O(C1C(OC(O)C(O )C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C (O)C2O)C(O)C3O)C(O)C4O)CO |
ALPHA-ACARBOSE; 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5,6-ENYL)AMINO)FRUCTOSE |
| 14317 | ACS DB03004 ZINC000033774367 |
1 | C13 H21 N3 O7 S2 | InChI=1S/C13H21N3O7S2/c1- 25(23)5-7(13(21)22)16-10( 18)9(11(16)24)15-8(17)4-2 -3-6(14)12(19)20/h6-7,9,1 1,24H,2-5,14H2,1H3,(H,15, 17)(H,19,20)(H,21,22)/t6- ,7+,9+,11+,25-/m0/s1; UFLVUEXXBDLOEJ-QUNHDKFLSA-N |
O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O )N)C1S)C; CS(=O)CC(C(=O)O)N1C(C(C1=O)NC( =O)CCCC(C(=O)O)N)S; C[S@](=O)C[C@H](C(=O )O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H]( C(=O)O)N)S; C[S@](=O)C[C@@H](N1[C@H](S)[ C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O ; C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[ CH](N)C(O)=O)C1=O)C(O)=O |
1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE |
| 14318 | ACT DB14511 |
401 | C2 H3 O2 | InChI=1S/C2H4O2/c1-2(3)4/ h1H3,(H,3,4)/p-1; QTBSBXVTEAMEQO-UHFFFAOYSA-M |
[O-]C(=O)C; CC(=O)[O-]; CC([O-])=O | ACETATE ION |
| 14319 | ACU | 0 | C2 H4 O | InChI=1/C2H4O/c1-2-3/h2H, 1H3; IKHGUXGNUITLKF-UHFFFAOYAB |
CC=O; O=CC | ACETALDEHYDE |
| 14320 | ACV CHEMBL70421 DB02025 ZINC000003873037 |
43 | C14 H25 N3 O6 S | InChI=1S/C14H25N3O6S/c1-7 (2)11(14(22)23)17-12(19)9 (6-24)16-10(18)5-3-4-8(15 )13(20)21/h7-9,11,24H,3-6 ,15H2,1-2H3,(H,16,18)(H,1 7,19)(H,20,21)(H,22,23)/t 8-,9-,11+/m0/s1; BYEIJZFKOAXBBV-ATZCPNFKSA-N |
O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O) N)CS; CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)N C(=O)CCC[C@@H](C(=O)O)N; CC(C)[CH](NC(=O )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H ](N)C(O)=O)C(O)=O; CC(C)C(C(=O)O)NC(=O)C (CS)NC(=O)CCCC(C(=O)O)N |
L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE |
| 14321 | ACW ZINC000016052188 |
1 | C15 H25 N3 O6 S | InChI=1S/C15H25N3O6S/c1-1 5(5-6-15)11(14(23)24)18-1 2(20)9(7-25)17-10(19)4-2- 3-8(16)13(21)22/h8-9,11,2 5H,2-7,16H2,1H3,(H,17,19) (H,18,20)(H,21,22)(H,23,2 4)/t8-,9-,11-/m0/s1; RSWNRYJZSUJOPA-QXEWZRGKSA-N |
CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(= O)CCC[C@@H](C(=O)O)N; CC1(CC1)C(C(=O)O)N C(=O)C(CS)NC(=O)CCCC(C(=O)O)N; CC1(CC1)[ C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C( O)=O)C(O)=O; O=C(NC(C(=O)O)C1(C)CC1)C(NC (=O)CCCC(C(=O)O)N)CS; CC1(CC1)[CH](NC(=O )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O |
D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE |
| 14322 | ACX | 0 | C36 H60 O30 | InChI=1S/C36H60O30/c37-1- 7-25-13(43)19(49)31(55-7) 62-26-8(2-38)57-33(21(51) 15(26)45)64-28-10(4-40)59 -35(23(53)17(28)47)66-30- 12(6-42)60-36(24(54)18(30 )48)65-29-11(5-41)58-34(2 2(52)16(29)46)63-27-9(3-3 9)56-32(61-25)20(50)14(27 )44/h7-54H,1-6H2/t7-,8-,9 -,10-,11-,12-,13-,14-,15- ,16-,17-,18-,19-,20-,21-, 22-,23-,24-,25-,26-,27-,2 8-,29-,30-,31-,32-,33-,34 -,35-,36-/m1/s1; HFHDHCJBZVLPGP-RWMJIURBSA-N |
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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[C@ @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@ H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H ]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO )CO)CO)CO)O)O)O; O1C7C(O)C(O)C(OC6C(O)C( O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O )C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO) OC6CO)OC7CO; C(C1C2C(C(C(O1)OC3C(OC(C(C3 O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C (OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO) CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[CH](O)[ CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O) [CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O [CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6C O)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[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[C@@H]4CO)O[C@H ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@ H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[ C@H]1[C@H](O)[C@H]2O |
ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE) |
| 14323 | ACY CHEMBL539 DB03166 ZINC000005224164 |
2 | C2 H4 O2 | InChI=1S/C2H4O2/c1-2(3)4/ h1H3,(H,3,4); QTBSBXVTEAMEQO-UHFFFAOYSA-N |
CC(O)=O; CC(=O)O; O=C(O)C | ACETIC ACID |
| 14324 | ACZ DB02725 |
2 | C10 H16 N2 O2 | InChI=1S/C10H16N2O2/c11-8 -4-1-7(2-5-8)3-6-9(12)10( 13)14/h1-2,4-5,7-9H,3,6,1 1-12H2,(H,13,14)/t7-,8?,9 -/m0/s1; LAJWZJCOWPUSOA-SMOXQLQSSA-N |
C1=CC(C=CC1CCC(C(=O)O)N)N; N[C@@H](CC[C@ @H]1C=C[C@@H](N)C=C1)C(O)=O; O=C(O)C(N)C CC1C=CC(N)C=C1; C1=CC(C=CC1CC[C@@H](C(=O )O)N)N; N[CH](CC[CH]1C=C[CH](N)C=C1)C(O) =O |
CIS-AMICLENOMYCIN; 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID |
| 14325 | AD1 DB07339 ZINC000001600115 |
2 | C9 H9 N O3 | InChI=1S/C9H9NO3/c1-10-4- 9(13)5-2-7(11)8(12)3-6(5) 10/h2-3,9,13H,4H2,1H3/t9- /m1/s1; RPHLQSHHTJORHI-SECBINFHSA-N |
CN1CC(C2=CC(=O)C(=O)C=C21)O; O=C1C=C2C(= CC1=O)N(CC2O)C; CN1C[C@H](C2=CC(=O)C(=O) C=C21)O; CN1C[CH](O)C2=CC(=O)C(=O)C=C12; CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12 |
(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione |
| 14326 | AD2 CHEMBL1230817 |
0 | C10 H15 N5 O9 P2 | InChI=1S/C10H15N5O9P2/c11 -9-8-10(13-3-12-9)15(4-14 -8)7-1-5(24-26(19,20)21)6 (23-7)2-22-25(16,17)18/h3 -7H,1-2H2,(H2,11,12,13)(H 2,16,17,18)(H2,19,20,21)/ t5-,6+,7+/m0/s1; GOZKRKUVKAXOEP-RRKCRQDMSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O) [CH](CO[P](O)(O)=O)O3; Nc1ncnc2n(cnc12)[ C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O) (O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc12 )N)CC3OP(=O)(O)O; c1nc(c2c(n1)n(cn2)C3CC (C(O3)COP(=O)(O)O)OP(=O)(O)O)N; c1nc(c2c (n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O) (O)O)OP(=O)(O)O)N |
2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE |
| 14327 | AD3 CHEMBL202701 DB04546 ZINC000018193375 |
9 | C11 H14 N4 O4 | InChI=1S/C11H14N4O4/c12-1 0-7-5(1-2-13-10)15(4-14-7 )11-9(18)8(17)6(3-16)19-1 1/h1-2,4,6,8-9,11,16-18H, 3H2,(H2,12,13)/t6-,8-,9-, 11-/m1/s1; DBZQFUNLCALWDY-PNHWDRBUSA-N |
c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N; Nc1 nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[ C@H]3O; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@ @H]([C@H](O3)CO)O)O)N; n1c3c(n(c1)C2OC(C (O)C2O)CO)ccnc3N; Nc1nccc2n(cnc12)[CH]3O [CH](CO)[CH](O)[CH]3O |
3-DEAZA-ADENOSINE |
| 14328 | AD4 ZINC000150341956 |
1 | C47 H75 N O14 | InChI=1S/C47H75NO14/c1-11 -13-14-20-23-27-35(51)58- 39-37-36(31(4)38(39)59-41 (52)30(3)12-2)40-47(56,46 (10,55)42(53)60-40)33(29- 45(37,9)61-32(5)49)57-34( 50)26-24-21-18-16-15-17-1 9-22-25-28-48-43(54)62-44 (6,7)8/h12,33,37-40,55-56 H,11,13-29H2,1-10H3,(H,48 ,54)/b30-12-/t33-,37+,38- ,39-,40-,45-,46+,47+/m0/s 1; IBTNJSDBPZIGKM-GGGDSPQJSA-N |
CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(= C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C )(OC(C)=O)[CH]12)OC(=O)CCCCCCCCCCCNC(=O) OC(C)(C)C)C; CCCCCCCC(=O)O[C@@H]1[C@@H]( OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@]( C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@ @H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C ; CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C) C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCN C(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O; CCCCCC CC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C( =C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(= O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)([C @](C(=O)O3)(C)O)O; O=C(OC(C)(C)C)NCCCCCC CCCCCC(=O)OC2CC(OC(=O)C)(C1C(=C(C(OC(=O) \C(=C/C)C)C1OC(=O)CCCCCCC)C)C3OC(=O)C(O) (C)C23O)C |
(3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE; ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) |
| 14329 | AD5 CHEMBL188343 DB07340 ZINC000003620786 |
5 | C21 H27 N7 O | InChI=1S/C21H27N7O/c1-2-4 -15(5-3-1)24-20-18-19(23- 14-22-18)26-21(27-20)25-1 6-6-8-17(9-7-16)28-10-12- 29-13-11-28/h6-9,14-15H,1 -5,10-13H2,(H3,22,23,24,2 5,26,27); ZFLJHSQHILSNCM-UHFFFAOYSA-N |
C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[ nH]cnc25; c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC 4)nc[nH]3)N5CCOCC5; n2c1ncnc1c(nc2Nc4ccc (N3CCOCC3)cc4)NC5CCCCC5 |
N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine; Reversine |
| 14330 | AD6 ZINC000016052606 |
2 | C11 H10 Br N3 O S | InChI=1S/C11H10BrN3OS/c1- 13-10(16)7-2-4-8(5-3-7)15 -11-14-6-9(12)17-11/h2-6H ,1H3,(H,13,16)(H,14,15); IMMYNZJEOGNQTM-UHFFFAOYSA-N |
CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br; CNC(=O)c1 ccc(Nc2sc(Br)cn2)cc1; O=C(NC)c2ccc(Nc1nc c(Br)s1)cc2 |
4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide |
| 14331 | AD7 DB07341 ZINC000053683001 |
2 | C20 H39 N O8 | InChI=1S/C20H39NO8/c1-3-4 -5-6-7-8-9-26-20-19(16(21 )18(25)14(11-22)28-20)29- 15-10-13(23)17(24)12(2)27 -15/h12-20,22-25H,3-11,21 H2,1-2H3/t12-,13-,14+,15- ,16-,17+,18-,19+,20+/m0/s 1; GHTLMVRROQXELT-HTYYFBMYSA-N |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H]( N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C) O2; CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C @H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@ H](O2)C)O)O; O(CCCCCCCC)C2OC(C(O)C(N)C2O C1OC(C)C(O)C(O)C1)CO; CCCCCCCCOC1C(C(C(C (O1)CO)O)N)OC2CC(C(C(O2)C)O)O; CCCCCCCCO [CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C [CH](O)[CH](O)[CH](C)O2 |
octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside; 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-deoxy-acceptor |
| 14332 | AD8 DB07342 |
2 | C15 H20 N2 O | InChI=1S/C15H20N2O/c18-14 (9-17-2-1-16-10-17)15-6-1 1-3-12(7-15)5-13(4-11)8-1 5/h1-2,10-13H,3-9H2/t11-, 12+,13-,15-; BBCQJSMDKDHVKG-BVMXXOESSA-N |
c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3; O=C (Cn1ccnc1)C23CC4CC(CC(C4)C2)C3; O=C(C13C C2CC(CC(C1)C2)C3)Cn4ccnc4 |
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone; 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone |
| 14333 | AD9 | 14 | C10 H16 N5 O13 P2 V | InChI=1S/C10H15N5O10P2.2H 2O.O.V/c11-8-5-9(13-2-12- 8)15(3-14-5)10-7(17)6(16) 4(24-10)1-23-27(21,22)25- 26(18,19)20;;;;/h2-4,6-7, 10,16-17H,1H2,(H,21,22)(H 2,11,12,13)(H2,18,19,20); 2*1H2;;/q;;;;+3/p-3/t4-,6 -,7-,10-;;;;/m1..../s1; XLVFTLJPBLXCED-KWIZKVQNSA-K |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP( =O)(O)O[V](=O)(O)O)O)O)N; c1nc(c2c(n1)n( cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]( =O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N; O =[V](O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc 1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C@ @H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V ](O)(O)=O)[C@@H](O)[C@H]3O |
ADP METAVANADATE |
| 14334 | ADA DB03511 ZINC000004228259 |
150 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )4(5(10)11)13-6(12)3(1)9/ h1-4,6-9,12H,(H,10,11)/t1 -,2+,3+,4-,6-/m0/s1; AEMOLEFTQBMNLQ-BKBMJHBISA-N |
C1(C(C(OC(C1O)O)C(=O)O)O)O; O[CH]1O[CH]( [CH](O)[CH](O)[CH]1O)C(O)=O; O[C@H]1O[C@ @H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O; O=C( O)C1OC(O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H ](O[C@@H]([C@@H]1O)O)C(=O)O)O)O |
alpha-D-galactopyranuronic acid; alpha-D-galacturonic acid; D-galacturonic acid; galacturonic acid; ALPHA D-GALACTURONIC ACID |
| 14335 | ADB CHEMBL70967 DB07343 ZINC000005932851 |
1 | C16 H10 Cl2 N6 O | InChI=1S/C16H10Cl2N6O/c17 -11-2-1-3-12(18)13(11)25- 16-23-14(20)22-15(24-16)2 1-10-6-4-9(8-19)5-7-10/h1 -7H,(H3,20,21,22,23,24); NFNNMVVXXITVGD-UHFFFAOYSA-N |
Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl) n1; N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2C l)n3)N; c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3cc c(cc3)C#N)N)Cl |
4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE |
| 14336 | ADC DB03216 |
2 | C10 H11 N5 O2 | InChI=1S/C10H11N5O2/c11-9 -7-10(13-3-12-9)15(4-14-7 )5-1-2-6(16)8(5)17/h1-6,8 ,16-17H,(H2,11,12,13)/t5- ,6+,8+/m1/s1; RQPALADHFYHEHK-CHKWXVPMSA-N |
Nc1ncnc2n(cnc12)[CH]3C=C[CH](O)[CH]3O; N c1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O ; c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O) O)N; n1c(c2ncn(c2nc1)C3C=CC(O)C3O)N; c1n c(c2c(n1)n(cn2)C3C=CC(C3O)O)N |
(1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE |
| 14337 | ADD DB02506 ZINC000033821183 |
0 | C20 H33 N O3 | InChI=1S/C20H33NO3/c1-14( 10-11-18(21)16(3)20(22)23 )12-15(2)19(24-4)13-17-8- 6-5-7-9-17/h5-9,14-16,18- 19H,10-13,21H2,1-4H3,(H,2 2,23)/t14-,15+,16+,18+,19 +/m1/s1; SWTFXINHZPXNOX-DZBHQSCQSA-N |
CC(CCC(C(C)C(=O)O)N)CC(C)C(Cc1ccccc1)OC; CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[ C@H](Cc1ccccc1)OC; CO[C@@H](Cc1ccccc1)[C @@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O ; O=C(O)C(C)C(N)CCC(C)CC(C(OC)Cc1ccccc1) C; CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH ](N)[CH](C)C(O)=O |
2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID |
| 14338 | ADE CHEMBL226345 DB00173 ZINC000000000882 |
415 | C5 H5 N5 | InChI=1S/C5H5N5/c6-4-3-5( 9-1-7-3)10-2-8-4/h1-2H,(H 3,6,7,8,9,10); GFFGJBXGBJISGV-UHFFFAOYSA-N |
Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N ; n1c(c2ncnc2nc1)N |
ADENINE |
| 14339 | ADF CHEMBL1230826 ZINC000024802897 |
1 | C22 H33 N3 O4 | InChI=1S/C22H33N3O4/c1-22 (2,3)17-11-14(21(27)28)6- 9-19(17)29-13-15-7-8-18(2 4-15)20(26)25-10-4-5-16(2 5)12-23/h6,9,11,15-16,18, 24H,4-5,7-8,10,12-13,23H2 ,1-3H3,(H,27,28)/t15-,16+ ,18+/m1/s1; HSZIDSCIKNQFGX-RYRKJORJSA-N |
CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3 CN)C(=O)O; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C @H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O; O=C(O) c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C (C)(C)C; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H ](N2)C(=O)N3CCC[C@H]3CN)C(O)=O; CC(C)(C) c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH] 3CN)C(O)=O |
4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID |
| 14340 | ADG | 0 | C6 H14 N O5 | InChI=1/C6H13NO5/c7-3-4(9 )2(1-8)12-6(11)5(3)10/h2- 6,8-11H,1,7H2/p+1/t2-,3+, 4-,5-,6+/m1/s1/fC6H14NO5/ h7H/q+1; BQCCAEOLPYCBAE-OBIIYFBIDX |
OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1 [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([ C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH] (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O) O |
O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE |
| 14341 | ADH DB01789 ZINC000033821184 |
4 | C7 H13 N O3 | InChI=1S/C7H13NO3/c8-5-1- 4(3-9)2-6(10)7(5)11/h1,5- 7,9-11H,2-3,8H2/t5-,6-,7- /m0/s1; BMZJPVSGERKRHP-ACZMJKKPSA-N |
N[C@H]1C=C(CO)C[C@H](O)[C@H]1O; N[CH]1C= C(CO)C[CH](O)[CH]1O; OC1CC(=CC(N)C1O)CO; C1C(C(C(C=C1CO)N)O)O; C1[C@@H]([C@H]([C @H](C=C1CO)N)O)O |
1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE |
| 14342 | ADI | 3 | C10 H15 N5 O8 P2 | InChI=1S/C10H15N5O8P2/c11 -9-8-10(13-4-12-9)15(5-14 -8)7-2-1-6(22-7)3-21-25(1 9,20)23-24(16,17)18/h4-7H ,1-3H2,(H,19,20)(H2,11,12 ,13)(H2,16,17,18)/t6-,7+/ m0/s1; QYFSANXOEHYVFG-NKWVEPMBSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@ @](=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[ C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O) O3; c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O )OP(=O)(O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)CC3; Nc1ncnc2n(cnc12)[C H]3CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O3 |
2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE |
| 14343 | ADJ | 4 | C31 H44 N11 O21 P3 | InChI=1S/C31H44N11O21P3/c 32-24-16-26(36-8-34-24)41 (10-38-16)29-22(47)19(44) 14(60-29)5-56-64(50,51)62 -31(49)12-2-1-3-40(4-12)2 8-21(46)18(43)13(59-28)6- 57-65(52,53)63-66(54,55)5 8-7-15-20(45)23(48)30(61- 15)42-11-39-17-25(33)35-9 -37-27(17)42/h2,8-11,13-1 5,18-23,28-31,43-49H,1,3- 7H2,(H,50,51)(H,52,53)(H, 54,55)(H2,32,34,36)(H2,33 ,35,37)/t13-,14-,15-,18-, 19-,20-,21-,22-,23-,28-,2 9-,30-,31?/m1/s1; DBSVVYFUZBLHSN-JFLYKPBPSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C(C4=CCCN(C4)C5C(C(C(O5)COP(=O)(O)OP(=O) (O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@@](=O)(O)OC(C4=CCCN( C4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](= O)(O)O[P@@](=O)(O)OC[C@@H]6[C@H]([C@H]([ C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O) O[CH](O)C4=CCCN(C4)[CH]5O[CH](CO[P](O)(= O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O) n7cnc8c(N)ncnc78)[CH](O)[CH]5O)[CH](O)[C H]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P @](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C @H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[ C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[ C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE; NADP-A |
| 14344 | ADK CHEMBL292268 DB04104 ZINC000100003619 |
12 | C6 H7 N5 | InChI=1S/C6H7N5/c1-11-3-1 0-5(7)4-6(11)9-2-8-4/h2-3 H,7H2,1H3; FSASIHFSFGAIJM-UHFFFAOYSA-N |
Cn1cnc(c-2ncnc12)N; N=1C2=C(N=CN(C2=NC=1 )C)N; Cn1cnc(N)c2ncnc12 |
3-METHYL-3H-PURIN-6-YLAMINE; 3-METHYLADENINE |
| 14345 | ADL CHEMBL321113 DB02019 ZINC000006528316 |
1 | C16 H12 O5 | InChI=1S/C16H12O5/c17-11- 3-1-2-8-6-9-4-5-10(7-12(1 8)19)15(20)14(9)16(21)13( 8)11/h1-5,17,20H,6-7H2,(H ,18,19); IXLRLZOYKJERRA-UHFFFAOYSA-N |
O=C(O)Cc3c(O)c2C(=O)c1c(O)cccc1Cc2cc3; c 1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2 ; OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O |
(1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID; ACETYL DITHRANOL |
| 14346 | ADM DB03627 |
3 | C10 H16 | InChI=1S/C10H16/c1-7-2-9- 4-8(1)5-10(3-7)6-9/h7-10H ,1-6H2/t7-,8+,9-,10+; ORILYTVJVMAKLC-YNFQOJQRSA-N |
C1C2CC3CC1CC(C2)C3 | ADAMANTANE |
| 14347 | ADN CHEMBL477 DB00640 ZINC000002169830 |
474 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c11-8 -5-9(13-2-12-8)15(3-14-5) 10-7(18)6(17)4(1-16)19-10 /h2-4,6-7,10,16-18H,1H2,( H2,11,12,13)/t4-,6-,7-,10 -/m1/s1; OIRDTQYFTABQOQ-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH ]3O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1) n(cn2)C3C(C(C(O3)CO)O)O)N |
ADENOSINE |
| 14348 | ADO DB02125 |
1 | C10 H14 O | InChI=1S/C10H14O/c11-10-8 -2-6-1-7(4-8)5-9(10)3-6/h 6-9H,1-5H2/t6-,7+,8-,9+; IYKFYARMMIESOX-SPJNRGJMSA-N |
C1C2CC3CC1CC(C2)C3=O; O=C1C2CC3CC(C2)CC1 C3; O=C1C2CC3CC1CC(C2)C3 |
ADAMANTANONE |
| 14349 | ADP CHEMBL14830 DB16833 ZINC000012360703 |
12772 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(24-10)1 -23-27(21,22)25-26(18,19) 20/h2-4,6-7,10,16-17H,1H2 ,(H,21,22)(H2,11,12,13)(H 2,18,19,20)/t4-,6-,7-,10- /m1/s1; XTWYTFMLZFPYCI-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N; Nc 1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P ](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O) (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1n cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O) O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c( n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O )O)O)N |
ADENOSINE-5'-DIPHOSPHATE |
| 14350 | ADQ CHEMBL227552 DB01774 ZINC000008216005 |
21 | C16 H25 N5 O15 P2 | InChI=1S/C16H25N5O15P2/c1 7-13-7-14(19-3-18-13)21(4 -20-7)15-11(26)9(24)6(33- 15)2-32-37(28,29)36-38(30 ,31)35-16-12(27)10(25)8(2 3)5(1-22)34-16/h3-6,8-12, 15-16,22-27H,1-2H2,(H,28, 29)(H,30,31)(H2,17,18,19) /t5-,6-,8-,9-,10+,11-,12- ,15-,16-/m1/s1; WFPZSXYXPSUOPY-ROYWQJLOSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O )O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[ C@H](O)[C@H]4O)[C@@H](O)[C@H]3O; O=P(OC1 OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c 3ncnc(N)c3nc2)C(O)C4O; c1nc(c2c(n1)n(cn2 )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O )(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C @@H]([C@H](O4)CO)O)O)O)O)O)N; Nc1ncnc2n( cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O) O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH] (O)[CH]3O |
ADENOSINE-5'-DIPHOSPHATE-GLUCOSE; ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER |
| 14351 | ADR ZINC000058633113 |
0 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c7-2-6 -5(9)1-4(8)3-10-6/h4-6,9H ,1-3,7-8H2/t4-,5+,6-/m1/s 1; UMTPKSRXZHIKKB-NGJCXOISSA-N |
NC[CH]1OC[CH](N)C[CH]1O; C1C(COC(C1O)CN) N; C1[C@H](CO[C@@H]([C@H]1O)CN)N; NC[C@H ]1OC[C@H](N)C[C@@H]1O; OC1C(OCC(N)C1)CN |
2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL |
| 14352 | ADS DB03011 |
0 | C10 H14 N5 O5 P S2 | InChI=1S/C10H14N5O5PS2/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(20-10)1 -19-21(18,22)23/h2-4,6-7, 10,16-17H,1H2,(H2,11,12,1 3)(H2,18,22,23)/t4-,6-,7? ,10-/m1/s1; RPDDEEQJNPPYRG-CPTYKQRNSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O 3)COP(=O)(S)S)O)O)N; Nc1ncnc2n(cnc12)[CH ]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O; c1n c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O) O)N; O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[ P](S)(S)=O)[C@@H](O)[C@H]3O |
ADENOSINE-5'-(DITHIO)PHOSPHATE |
| 14353 | ADT CHEMBL1230835 |
2 | C12 H17 N3 O5 | InChI=1S/C12H17N3O5/c1-6- 4-15(12(19)14-11(6)18)10- 3-8(13-7(2)17)9(5-16)20-1 0/h4,8-10,16H,3,5H2,1-2H3 ,(H,13,17)(H,14,18,19)/t8 -,9+,10+/m0/s1; OCWNRLPPKHGFCE-IVZWLZJFSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )CO)NC(=O)C; CC1=CN(C(=O)NC1=O)C2CC(C(O2 )CO)NC(=O)C; CC(=O)N[CH]1C[CH](O[CH]1CO) N2C=C(C)C(=O)NC2=O; CC(=O)N[C@H]1C[C@@H] (O[C@@H]1CO)N2C=C(C)C(=O)NC2=O; O=C1NC(= O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO |
3'-DEOXY-3'-ACETAMIDO-THYMIDINE; ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) |
| 14354 | ADU | 1 | C11 H15 N3 O6 | InChI=1S/C11H15N3O6/c1-5( 16)12-8-6(4-15)20-10(9(8) 18)14-3-2-7(17)13-11(14)1 9/h2-3,6,8-10,15,18H,4H2, 1H3,(H,12,16)(H,13,17,19) /t6-,8-,9?,10-/m1/s1; BUUSLPRPRSICHU-JLRHVRHOSA-N |
CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO) N2C=CC(=O)NC2=O; CC(=O)NC1C(OC(C1O)N2C=C C(=O)NC2=O)CO; CC(=O)N[CH]1[CH](O)[CH](O [CH]1CO)N2C=CC(=O)NC2=O; CC(=O)N[C@@H]1[ C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO; O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO |
3'-DEOXY-3'-ACETAMIDO-URIDINE; ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL) |
| 14355 | ADV DB01975 ZINC000015636817 |
8 | C16 H25 N5 O13 P2 | InChI=1S/C16H25N5O13P2/c1 7-13-8-14(19-3-18-13)21(4 -20-8)15-11(24)9(22)6(33- 15)1-31-35(27,28)5-36(29, 30)32-2-7-10(23)12(25)16( 26)34-7/h3-4,6-7,9-12,15- 16,22-26H,1-2,5H2,(H,27,2 8)(H,29,30)(H2,17,18,19)/ t6-,7-,9-,10-,11-,12-,15- ,16+/m1/s1; ZPZRETFSCSWNDT-DBXCYWGHSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[ CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C( O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)O C[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O )N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@ ](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@H](O)[C @H](O)[C@@H]4O)[C@@H](O)[C@H]3O; O=P(O)( OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O )OCC4OC(O)C(O)C4O |
ALPHA-BETA METHYLENE ADP-RIBOSE; AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) ESTER |
| 14356 | ADW | 1 | C10 H15 N5 O10 W2 | InChI=1S/C10H12N5O4.3H2O. 3O.2W/c11-8-5-9(13-2-12-8 )15(3-14-5)10-7(18)6(17)4 (1-16)19-10;;;;;;;;/h2-4, 6-7,10,17-18H,1H2,(H2,11, 12,13);3*1H2;;;;;/q-1;;;; ;;;2*+2/p-3/t4-,6-,7-,10- ;;;;;;;;/m1......../s1; OIACDJFRUAAXOT-FXLVZJRTSA-K |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=O)(O )O[W](=O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)[ C@H]3[C@@H]([C@@H]([C@H](O3)CO[W@@](=O)( O)O[W](=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO[W](O)(=O)O[W](O)(O)=O)[CH](O )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C O[W](O)(=O)O[W](O)(O)=O)[C@@H](O)[C@H]3O |
ADENOSINE-5'-DITUNGSTATE |
| 14357 | ADX CHEMBL572546 DB03708 ZINC000004228246 |
91 | C10 H14 N5 O10 P S | InChI=1S/C10H14N5O10PS/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(24-10)1 -23-26(18,19)25-27(20,21) 22/h2-4,6-7,10,16-17H,1H2 ,(H,18,19)(H2,11,12,13)(H ,20,21,22)/t4-,6-,7-,10-/ m1/s1; IRLPACMLTUPBCL-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N; N c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[ S](O)(=O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n (cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O) O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@ @](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O; O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1 2)N)C(O)C3O |
ADENOSINE-5'-PHOSPHOSULFATE |
| 14358 | ADY DB03273 |
4 | C10 H11 N5 O4 | InChI=1S/C10H11N5O4/c11-8 -5-9(13-2-12-8)15(3-14-5) 10-7(18)6(17)4(1-16)19-10 /h2-4,7,10,16,18H,1H2,(H2 ,11,12,13)/t4-,7-,10-/m1/ s1; MIAZJCOESMXYNJ-XMRAEQSQSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C(=O)[CH]3 O; O=C3C(OC(n2cnc1c(ncnc12)N)C3O)CO; Nc1 ncnc2n(cnc12)[C@@H]3O[C@H](CO)C(=O)[C@H] 3O; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(O3)CO)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O) [C@H](O3)CO)O)N |
3'-OXO-ADENOSINE |
| 14359 | ADZ CHEMBL65976 ZINC000000330548 |
6 | C6 H7 N5 | InChI=1S/C6H7N5/c1-11-3-1 0-4-5(7)8-2-9-6(4)11/h2-3 H,1H3,(H2,7,8,9); WRXCXOUDSPTXNX-UHFFFAOYSA-N |
Cn1cnc2c(N)ncnc12; Cn1cnc2c1ncnc2N; n1c( c2ncn(c2nc1)C)N |
9-METHYL-9H-PURIN-6-AMINE |
| 14360 | AE0 CHEMBL4546437 |
1 | C30 H34 N4 O5 | InChI=1S/C30H34N4O5/c1-5- 7-12-25-31-27(19(3)4)24(1 7-26(35)38-6-2)29(36)34(2 5)18-20-13-15-21(16-14-20 )22-10-8-9-11-23(22)28-32 -30(37)39-33-28/h8-11,13- 16,19H,5-7,12,17-18H2,1-4 H3,(H,32,33,37); AGTBDYUKVYUOHD-UHFFFAOYSA-N |
CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C 4=NOC(=O)N4)CC(=O)OCC)C(C)C; C(CC=1C(N(C (CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=N OC(N4)=O)=O)(=O)OCC; CCCCC1=NC(=C(CC(=O) OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O) N4)C(C)C |
ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate |
| 14361 | AE1 ZINC000005962833 |
2 | C10 H20 N O6 P | InChI=1S/C10H20NO6P/c1-6( 2)3-7(10(14)15)5-18(16,17 )8(11)4-9(12)13/h6-8H,3-5 ,11H2,1-2H3,(H,12,13)(H,1 4,15)(H,16,17)/t7-,8-/m1/ s1; UCHSLOWIDRXYFJ-HTQZYQBOSA-N |
CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O )=O; O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O ; CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N )O)C(=O)O; CC(C)CC(CP(=O)(C(CC(=O)O)N)O) C(=O)O; CC(C)C[C@H](C[P@@](O)(=O)[C@@H]( N)CC(O)=O)C(O)=O |
2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID |
| 14362 | AE2 CHEMBL85799 DB02854 ZINC000003875364 |
1 | C19 H30 O2 | InChI=1S/C19H30O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12-16,20H,3-11 H2,1-2H3/t12-,13-,14+,15+ ,16+,18+,19+/m1/s1; QGXBDMJGAMFCBF-BNSUEQOYSA-N |
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H] 2CC[C@@]4(C)[C@H]3CCC4=O; CC12CCC(CC1CCC 3C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@H](C[C @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O )C)O; O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC3 4C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[ C]4(C)[CH]3CCC4=O |
AETIOCHOLANOLONE |
| 14363 | AE3 CHEMBL1230841 ZINC000001600621 |
0 | C6 H14 O3 | InChI=1S/C6H14O3/c1-2-8-5 -6-9-4-3-7/h7H,2-6H2,1H3; XXJWXESWEXIICW-UHFFFAOYSA-N |
CCOCCOCCO; OCCOCCOCC | 2-(2-ETHOXYETHOXY)ETHANOL |
| 14364 | AE4 DB07344 |
0 | C12 H26 O6 | InChI=1S/C12H26O6/c1-2-14 -5-6-16-9-10-18-12-11-17- 8-7-15-4-3-13/h13H,2-12H2 ,1H3; NJRFAMBTWHGSDE-UHFFFAOYSA-N |
O(CCO)CCOCCOCCOCCOCC; CCOCCOCCOCCOCCOCCO | 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL |
| 14365 | AE5 ZINC000098208642 |
1 | C8 H14 N2 O6 | InChI=1S/C8H14N2O6/c9-4(7 (13)14)3-10-5(8(15)16)1-2 -6(11)12/h4-5,10H,1-3,9H2 ,(H,11,12)(H,13,14)(H,15, 16)/t4-,5-/m0/s1; XYQHCOGLGSNTNV-WHFBIAKZSA-N |
N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O; O=C(O)C(N)CNC(C(=O)O)CCC(=O)O; N[CH](CN [CH](CCC(O)=O)C(O)=O)C(O)=O; C(CC(=O)O)C (C(=O)O)NCC(C(=O)O)N; C(CC(=O)O)[C@@H](C (=O)O)NC[C@@H](C(=O)O)N |
N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid |
| 14366 | AE6 ZINC000098208643 |
2 | C23 H19 N3 O3 | InChI=1S/C23H19N3O3/c1-14 -18-4-2-3-5-19(18)29-22(1 4)17-12-26(13-17)21(28)9- 6-15-10-16-7-8-20(27)25-2 3(16)24-11-15/h2-11,17H,1 2-13H2,1H3,(H,24,25,27)/b 9-6+; WOXLILFJNITQHB-RMKNXTFCSA-N |
Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4 )NC(=O)C=C5; Cc1c2ccccc2oc1C3CN(C3)C(=O) /C=C/c4cc5c(nc4)NC(=O)C=C5; O=C2C=Cc1cc( cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5; Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cn c5NC(=O)C=Cc5c4; Cc1c(oc2ccccc12)[C@H]3C N(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4 |
6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one |
| 14367 | AE7 | 1 | C19 H15 N3 O3 S | InChI=1S/C19H15N3O3S/c1-1 0-15(16-11-6-2-3-7-12(11) 18(24)25-16)17(23)22(21-1 0)19-20-13-8-4-5-9-14(13) 26-19/h2-9,16,20,23,26H,1 H3/t16-/m1/s1; LVLUTBWXLVGTPI-MRXNPFEDSA-N |
Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH] c5ccccc5N4; n2c1ccccc1sc2n3c(O)c(c(n3)C) C4OC(=O)c5c4cccc5; Cc1c(c(n(n1)C2=Sc3ccc cc3N2)O)C4c5ccccc5C(=O)O4; Cc1c(c(n(n1)C 2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4; C c1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH ]c5ccccc5N4 |
(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one |
| 14368 | AE8 CHEMBL2424928 ZINC000060245227 |
2 | C24 H26 F N5 O4 | InChI=1S/C24H26FN5O4/c25- 17-11-28-18-1-2-21(31)30- 14-24(32,22(17)23(18)30)1 3-29-5-3-15(4-6-29)26-10- 16-9-19-20(12-27-16)34-8- 7-33-19/h1-2,9,11-12,15,2 6,32H,3-8,10,13-14H2/t24- /m0/s1; VJVBZXRLYHVXIQ-DEOSSOPVSA-N |
O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3) CN5C(=O)C=Cc6ncc(F)c1c56; c1c(ncc2c1OCCO 2)CNC3CCN(CC3)CC4(CN5c6c4c(cnc6C=CC5=O)F )O; c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4( CN5c6c4c(cnc6C=CC5=O)F)O; Fc1c3c2c(nc1)C =CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)C C6; O[C]1(CN2CC[CH](CC2)NCc3cc4OCCOc4cn3 )CN5C(=O)C=Cc6ncc(F)c1c56 |
(S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one |
| 14369 | AE9 ZINC000005113601 |
0 | C2 H5 N3 O | InChI=1S/C2H5N3O/c3-5-4-1 -2-6/h6H,1-2H2; BSULWPSUVMOMAN-UHFFFAOYSA-N |
C(CO)N=[N+]=[N-]; [N-]=[N+]=N\CCO; OCCN= [N+]=[N-] |
2-AZIDOETHANOL |
| 14370 | AEA ZINC000006360521 |
0 | C5 H10 N2 O3 S | InChI=1S/C5H10N2O3S/c6-3( 5(7)10)1-11-2-4(8)9/h3H,1 -2,6H2,(H2,7,10)(H,8,9)/t 3-/m1/s1; ZCLNAXHSEATOAW-GSVOUGTGSA-N |
C([C@H](C(=O)N)N)SCC(=O)O; NC(CSCC(=O)O) C(N)=O; N[C@H](CSCC(O)=O)C(N)=O; C(C(C(= O)N)N)SCC(=O)O; N[CH](CSCC(O)=O)C(N)=O |
(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID |
| 14371 | AED CHEMBL404150 DB07345 ZINC000024966463 |
1 | C14 H21 N O | InChI=1S/C14H21NO/c15-9-8 -11-6-7-14(16)13(10-11)12 -4-2-1-3-5-12/h6-7,10,12, 16H,1-5,8-9,15H2; DOCCSEDGBYCYLS-UHFFFAOYSA-N |
Oc1ccc(cc1C2CCCCC2)CCN; c1cc(c(cc1CCN)C2 CCCCC2)O; NCCc1ccc(O)c(c1)C2CCCCC2 |
4-(2-aminoethyl)-2-cyclohexylphenol |
| 14372 | AEE CHEMBL587723 DB12558 ZINC000022453679 |
4 | C27 H32 N6 | InChI=1S/C27H32N6/c1-3-32 -13-15-33(16-14-32)18-21- 9-11-23(12-10-21)25-17-24 -26(28-19-29-27(24)31-25) 30-20(2)22-7-5-4-6-8-22/h 4-12,17,19-20H,3,13-16,18 H2,1-2H3,(H2,28,29,30,31) /t20-/m1/s1; OONFNUWBHFSNBT-HXUWFJFHSA-N |
CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc 4N[C@H](C)c5ccccc5; n2c(NC(c1ccccc1)C)c3 cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5; CCN1C CN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C) c5ccccc5)c4c3; CCN1CCN(CC1)Cc2ccc(cc2)c3 [nH]c4ncnc(N[CH](C)c5ccccc5)c4c3; CCN1CC N(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C) c5ccccc5 |
6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE |
| 14373 | AEF CHEMBL11608 DB08841 ZINC000000002233 |
7 | C8 H11 N O | InChI=1S/C8H11NO/c9-6-5-7 -1-3-8(10)4-2-7/h1-4,10H, 5-6,9H2; DZGWFCGJZKJUFP-UHFFFAOYSA-N |
NCCc1ccc(O)cc1; Oc1ccc(cc1)CCN; c1cc(ccc 1CCN)O |
4-(2-aminoethyl)phenol |
| 14374 | AEG CHEMBL1230845 ZINC000000000373 |
1 | C9 H13 N O | InChI=1S/C9H13NO/c1-7(10) 6-8-2-4-9(11)5-3-8/h2-5,7 ,11H,6,10H2,1H3/t7-/m1/s1; GIKNHHRFLCDOEU-SSDOTTSWSA-N |
C[C@H](Cc1ccc(cc1)O)N; C[C@@H](N)Cc1ccc( O)cc1; C[CH](N)Cc1ccc(O)cc1; CC(Cc1ccc(c c1)O)N; Oc1ccc(cc1)CC(N)C |
4-[(2R)-2-aminopropyl]phenol |
| 14375 | AEH CHEMBL255750 DB07346 |
1 | C10 H15 N O | InChI=1S/C10H15NO/c1-2-9- 7-8(5-6-11)3-4-10(9)12/h3 -4,7,12H,2,5-6,11H2,1H3; LDAFQVRTSOETPE-UHFFFAOYSA-N |
CCc1cc(ccc1O)CCN; CCc1cc(CCN)ccc1O; Oc1c cc(cc1CC)CCN |
4-(2-aminoethyl)-2-ethylphenol |
| 14376 | AEI | 0 | C8 H14 N2 O6 | InChI=1S/C8H14N2O6/c1-3(6 (10)8(14)15)16-5(11)2-4(9 )7(12)13/h3-4,6H,2,9-10H2 ,1H3,(H,12,13)(H,14,15)/t 3-,4+,6+/m1/s1; YWWVQWYBVSCACV-IWGUZYHVSA-N |
CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N; C[C@@H] (OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O; N C(C(=O)O)C(C)OC(=O)CC(N)C(=O)O; C[C@H]([ C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N; C [CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O |
THREONINE-ASPARTIC ESTER |
| 14377 | AEJ DB03802 ZINC000013607707 |
4 | C29 H33 N3 O | InChI=1S/C29H33N3O/c33-27 -13-14-28-23(20-27)15-17- 32(25-6-2-1-3-7-25)29(28) 22-9-11-24(12-10-22)31-19 -18-30-16-5-4-8-26(30)21- 31/h1-3,6-7,9-14,20,26,29 ,33H,4-5,8,15-19,21H2/t26 -,29+/m0/s1; ZGHFWBDHZZKWSI-LITSAYRRSA-N |
Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4 )N5CCN6CCCC[C@H]6C5; c1ccc(cc1)N2CCc3cc( ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O; Oc1ccc 2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6 CCCC[CH]6C5; c1ccc(cc1)[N@@]2CCc3cc(ccc3 [C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C 5)O; Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc( N4CC5N(CC4)CCCC5)cc6 |
(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL; 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL |
| 14378 | AEK ZINC000095921405 |
1 | C18 H24 N6 O | InChI=1S/C18H24N6O/c1-19- 18-23-14-8-13-15(21-10-22 -17(13)25)12(16(14)24-18) 6-7-20-9-11-4-2-3-5-11/h8 ,10-11,20H,2-7,9H2,1H3,(H 2,19,23,24)(H,21,22,25); IEHXPXUWCFKZTR-UHFFFAOYSA-N |
CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2 n1; CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N= CNC3=O; O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNC C4CCCC4 |
4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 14379 | AEL CHEMBL4558162 |
1 | C27 H20 N4 O2 | InChI=1S/C27H20N4O2/c1-17 -8-9-23-22(16-17)29-24(31 (23)19-10-13-28-14-11-19) 12-15-30-26(32)20-6-2-4-1 8-5-3-7-21(25(18)20)27(30 )33/h2-11,13-14,16H,12,15 H2,1H3; VFDVYUMIEWOVJX-UHFFFAOYSA-N |
Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5ccc c6c5c(ccc6)C4=O; C2(N(C(=O)c1c3c(ccc1)cc cc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O; Cc 1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C 4=O)c56)nc2c1 |
2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione |
| 14380 | AEM | 3 | C2 H6 N2 | InChI=1S/C2H6N2/c3-1-2-4/ h1,3H,2,4H2/b3-1+; AXQVKDQRBAXYBP-HNQUOIGGSA-N |
[N@H]=CCN; [H]/N=C/CN; [H]N=CCN; NCC=N | 2-AMINOETHANIMIDIC ACID |
| 14381 | AEN | 3 | C14 H16 N2 O4 S | InChI=1S/C14H16N2O4S/c1-1 0(17)15-8-9-16-13-6-2-5-1 2-11(13)4-3-7-14(12)21(18 ,19)20/h2-7,16H,8-9H2,1H3 ,(H,15,17)(H,18,19,20); FBZFLXJHAMMUQM-UHFFFAOYSA-N |
O=S(=O)(O)c1cccc2c1cccc2NCCNC(=O)C; CC(= O)NCCNc1cccc2c1cccc2[S](O)(=O)=O; CC(=O) NCCNc1cccc2c1cccc2S(=O)(=O)O |
5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE |
| 14382 | AEO CHEMBL4435239 ZINC000006400002 |
2 | C22 H16 N4 O2 S | InChI=1S/C22H16N4O2S/c27- 20-16-10-4-6-14-7-5-11-17 (19(14)16)21(28)25(20)13- 12-18-23-24-22(29)26(18)1 5-8-2-1-3-9-15/h1-11H,12- 13H2,(H,24,29); AYAUBWSUZRFVQO-UHFFFAOYSA-N |
c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4 c(ccc5)C3=O; c51c4c(ccc1)C(N(CCC=3N(c2cc ccc2)C(=S)NN=3)C(c4ccc5)=O)=O; O=C1N(CCC 2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45 |
2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione |
| 14383 | AEP DB03340 ZINC000002047801 |
1 | C7 H14 N O6 P | InChI=1S/C7H14NO6P/c1-4(7 (11)12)3-15(13,14)5(8)2-6 (9)10/h4-5H,2-3,8H2,1H3,( H,9,10)(H,11,12)(H,13,14) /t4-,5-/m1/s1; NJOTXUMMTTYQMQ-RFZPGFLSSA-N |
CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O; C[C@H](C [P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O; O=P(O )(CC(C(=O)O)C)C(N)CC(=O)O; C[CH](C[P](O) (=O)[CH](N)CC(O)=O)C(O)=O; C[C@H](C[P@]( =O)([C@H](CC(=O)O)N)O)C(=O)O |
3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID |
| 14384 | AEQ | 1 | C14 H17 N O3 | InChI=1S/C14H17NO3/c1-3-1 3(16)15-8-4-5-10-9-11(14( 17)18-2)6-7-12(10)15/h6-7 ,9H,3-5,8H2,1-2H3; BXTMIVXDDUNPOP-UHFFFAOYSA-N |
CCC(=O)N1CCCc2c1ccc(c2)C(=O)OC; CCC(=O)N 1CCCc2cc(ccc12)C(=O)OC |
methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate |
| 14385 | AER CHEMBL254328 DB05812 ZINC000003797541 |
16 | C24 H31 N O | InChI=1S/C24H31NO/c1-23-1 1-9-18(26)14-17(23)5-6-19 -21-8-7-20(16-4-3-13-25-1 5-16)24(21,2)12-10-22(19) 23/h3-5,7,13,15,18-19,21- 22,26H,6,8-12,14H2,1-2H3/ t18-,19-,21-,22-,23-,24+/ m0/s1; GZOSMCIZMLWJML-VJLLXTKPSA-N |
C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C) [CH]3CC=C4c5cccnc5; C[C@]12CC[C@H](O)CC1 =CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c 5cccnc5; C[C@]12CC[C@@H](CC1=CC[C@@H]3[C @@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O; OC 4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C )CC4; CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cc cnc5)C)O |
Abiraterone; (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 14386 | AES CHEMBL1096339 DB07347 ZINC000008034834 |
60 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c9-13 (11,12)8-3-1-7(2-4-8)5-6- 10/h1-4H,5-6,10H2; MGSKVZWGBWPBTF-UHFFFAOYSA-N |
O=S(F)(=O)c1ccc(cc1)CCN; c1cc(ccc1CCN)S( =O)(=O)F; NCCc1ccc(cc1)[S](F)(=O)=O |
4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE; AEBSF |
| 14387 | AET CHEMBL1230851 ZINC000058655663 |
0 | C16 H23 N6 O11 P | InChI=1S/C16H23N6O11P/c1- 6(23)8(15(26)27)20-16(28) 21(2)12-9-13(18-4-17-12)2 2(5-19-9)14-11(25)10(24)7 (33-14)3-32-34(29,30)31/h 4-8,10-11,14,23-25H,3H2,1 -2H3,(H,20,28)(H,26,27)(H 2,29,30,31)/t6-,7-,8+,10- ,11-,14-/m1/s1; VIABIDFODSKCDL-KQSSXJRRSA-N |
CC(C(C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)C 3C(C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH ](NC(=O)N(C)c1ncnc2n(cnc12)[CH]3O[CH](CO [P](O)(O)=O)[CH](O)[CH]3O)C(O)=O; C[C@H] ([C@@H](C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O )O)O)O)O; O=C(O)C(NC(=O)N(c3ncnc1c3ncn1C 2OC(C(O)C2O)COP(=O)(O)O)C)C(O)C; C[C@@H] (O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H] 3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C (O)=O |
N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE; N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE |
| 14388 | AEU CHEMBL1808759 ZINC000072175801 |
2 | C24 H19 N3 O | InChI=1S/C24H19N3O/c1-2-8 -18(9-3-1)28-19-10-6-7-17 (13-19)15-25-24-14-21-20- 11-4-5-12-22(20)27-23(21) 16-26-24/h1-14,16,27H,15H 2,(H,25,26); DMCDUELFWCRWHE-UHFFFAOYSA-N |
C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5cc ccc5)c4; c1c5c(cc(n1)NCc2cccc(c2)Oc3cccc c3)c4ccccc4n5; c1ccc(cc1)Oc2cccc(c2)CNc3 cc4c5ccccc5[nH]c4cn3 |
N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine |
| 14389 | AEV | 2 | C19 H12 Cl2 N4 O3 | InChI=1S/C19H12Cl2N4O3/c1 -8-13(16-9-4-2-3-5-10(9)1 8(27)28-16)17(26)25(24-8) 19-22-12-7-6-11(20)14(21) 15(12)23-19/h2-7,16,24H,1 H3,(H,22,23)/t16-/m1/s1; IAWZUQAOMURCLV-MRXNPFEDSA-N |
c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c (c(c(cc4)Cl)Cl)n5; CC1=C([C@@H]2OC(=O)c3 ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5 n4; CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)C l)Cl)C4c5ccccc5C(=O)O4; CC1=C(C(=O)N(N1) c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C (=O)O4; CC1=C([CH]2OC(=O)c3ccccc23)C(=O) N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4 |
2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one |
| 14390 | AEW ZINC000095921219 |
8 | C19 H26 N2 O | InChI=1S/C19H26N2O/c1-3-4 -5-6-8-16-11-12-21(19(22) 13-16)14-17-9-7-10-18(20) 15(17)2/h7,9-13H,3-6,8,14 ,20H2,1-2H3; PJADLCYVDLAZCT-UHFFFAOYSA-N |
CCCCCCC1=CC(=O)N(C=C1)Cc2cccc(c2C)N; O=C 1C=C(C=CN1Cc2c(c(N)ccc2)C)CCCCCC; CCCCCC C1=CC(=O)N(Cc2cccc(N)c2C)C=C1 |
1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one |
| 14391 | AEX CHEMBL5083915 |
2 | C15 H17 N3 | InChI=1S/C15H17N3/c1-2-3- 8-16-15-9-12-11-6-4-5-7-1 3(11)18-14(12)10-17-15/h4 -7,9-10,18H,2-3,8H2,1H3,( H,16,17); CYCGZJGGMSQCSG-UHFFFAOYSA-N |
CCCCNc1cc2c3ccccc3[nH]c2cn1; c1c3c(cc(n1 )NCCCC)c2c(cccc2)n3; CCCCNc1cc2c([nH]c3c cccc23)cn1 |
N-butyl-9H-beta-carbolin-3-amine |
| 14392 | AEY CHEMBL333928 |
3 | C11 H10 N6 O | InChI=1S/C11H10N6O/c12-11 -13-9-8(15-17-16-9)10(14- 11)18-6-7-4-2-1-3-5-7/h1- 5H,6H2,(H3,12,13,14,15,16 ,17); ZHTBAYPUCDCQPX-UHFFFAOYSA-N |
c1ccccc1COc2nc(N)nc3c2nnn3; c1ccc(cc1)CO c2c3c(nc(n2)N)nn[nH]3; Nc1nc(OCc2ccccc2) c3[nH]nnc3n1 |
7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine |
| 14393 | AEZ | 2 | C8 H12 N2 O4 | InChI=1S/C8H12N2O4/c11-1- 3-4-5(10-2-9-4)7(13)8(14) 6(3)12/h2-3,6-8,11-14H,1H 2,(H,9,10)/t3-,6+,7-,8-/m 0/s1; MTUBISADCTVQLI-FBXHKNTESA-N |
c1[nH]c2c(n1)C(C(C(C2CO)O)O)O; OC[CH]1[C H](O)[CH](O)[CH](O)c2nc[nH]c12; c1[nH]c2 c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc [nH]c12 |
(4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol |
| 14394 | AF CHEMBL84472 ZINC000001516303 |
8 | C13 H11 N | InChI=1S/C13H11N/c14-11-5 -6-13-10(8-11)7-9-3-1-2-4 -12(9)13/h1-6,8H,7,14H2; CFRFHWQYWJMEJN-UHFFFAOYSA-N |
c1cccc3c1c2c(cc(N)cc2)C3; Nc1ccc2c(Cc3cc ccc23)c1; c1ccc-2c(c1)Cc3c2ccc(c3)N |
2-AMINOFLUORENE |
| 14395 | AF0 | 1 | C20 H20 F4 N2 O3 S | InChI=1S/C20H20F4N2O3S/c1 -3-8-26-15-6-5-13(9-12(15 )4-7-16(26)27)25-30(28,29 )10-14-19(23)17(21)11(2)1 8(22)20(14)24/h5-6,9,25H, 3-4,7-8,10H2,1-2H3; RHRMCQAKLLGSMI-UHFFFAOYSA-N |
c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CC C)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S] (=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12; CC CN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c( c3F)F)C)F)F |
N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide; AMF4 |
| 14396 | AF1 DB03269 |
1 | C13 H23 N O8 | InChI=1S/C13H23NO8/c1-4-7 (10(18)12(20)13(21)22-4)1 4-6-2-5(3-15)8(16)11(19)9 (6)17/h2,4,6-21H,3H2,1H3/ t4-,6+,7-,8?,9+,10+,11+,1 2-,13-/m1/s1; RBZIIHWPZWOIDU-MKXIPYFISA-N |
CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C O; CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O )N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO; C[C @H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[ C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O; C[C H]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C( CO)[CH](O)[CH](O)[CH]2O; OC2C(NC1C=C(CO) C(O)C(O)C1O)C(OC(O)C2O)C |
4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose; 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose; 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose; 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose |
| 14397 | AF2 CHEMBL1230853 ZINC000031414003 |
24 | C10 H13 F N5 O6 P | InChI=1S/C10H13FN5O6P/c11 -5-7(17)4(1-21-23(18,19)2 0)22-10(5)16-3-15-6-8(12) 13-2-14-9(6)16/h2-5,7,10, 17H,1H2,(H2,12,13,14)(H2, 18,19,20)/t4-,5-,7-,10-/m 1/s1; WMEBOUQKZKATDW-QYYRPYCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)O)O)F)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O) (O)=O)[C@@H](O)[C@H]3F; O=P(O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(F)C3O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N |
2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate) |
| 14398 | AF3 | 687 | Al F3 | InChI=1S/Al.3FH/h;3*1H/q+ 3;;;/p-3; KLZUFWVZNOTSEM-UHFFFAOYSA-K |
F[Al](F)F | ALUMINUM FLUORIDE |
| 14399 | AF4 | 0 | C24 H32 N4 O | InChI=1S/C24H32N4O/c1-15( 2)27-23(25)19-9-5-17(6-10 -19)21-13-22(29-14-21)18- 7-11-20(12-8-18)24(26)28- 16(3)4/h5-16,23-24,27-28H ,25-26H2,1-4H3/t23-,24?/m 0/s1; ORNNYBSMFUUDJI-UXMRNZNESA-N |
CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(c c3)[C@@H](N)NC(C)C; CC(C)NC(c1ccc(cc1)c2 cc(oc2)c3ccc(cc3)C(N)NC(C)C)N; CC(C)N[CH ](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[CH](N) NC(C)C; o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c 3ccc(cc3)C(N)NC(C)C |
2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN |
| 14400 | AF5 CHEMBL4642209 ZINC000113154951 |
0 | C20 H20 F N3 O3 | InChI=1S/C20H20FN3O3/c21- 14-8-12-17(24(10-4-5-10)9 -13(19(12)25)20(26)27)11- 2-1-3-16-15(22)6-7-23(16) 18(11)14/h1-2,8-10,15-16H ,3-7,22H2,(H,26,27)/t15-, 16-/m1/s1; KZNQXATUOHSRHR-HZPDHXFCSA-N |
c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O )C(=O)O)C5CC5; O=C(O)C3=CN(c2c1C=CCC4N(c 1c(F)cc2C3=O)CCC4N)C5CC5; c1c2c(c3c(c1F) N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O) O)C5CC5; N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C (=O)C(=CN(C5CC5)c34)C(O)=O; N[C@@H]1CCN2 [C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c 34)C(O)=O |
(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid |