Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 41401 | SVM ZINC000004307267 |
1 | C15 H21 N3 S | InChI=1S/C15H21N3S/c19-15 (17-8-6-13-3-1-2-7-16-13) 18-14-10-11-4-5-12(14)9-1 1/h1-3,7,11-12,14H,4-6,8- 10H2,(H2,17,18,19)/t11-,1 2+,14+/m0/s1; OUSKFHAFKTWQAS-OUCADQQQSA-N |
S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2 C3; c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@H]3CC[ C@@H]2C3; S=C(NCCc1ccccn1)N[CH]2C[CH]3CC [CH]2C3; c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3 |
1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea |
| 41402 | SVN ZINC000012370881 |
1 | C6 H5 N3 S | InChI=1S/C6H5N3S/c7-4-3-1 0-6-5(4)8-1-2-9-6/h1-3H,7 H2; ZRVKSPNBHZCQKY-UHFFFAOYSA-N |
Nc1csc2nccnc12; c1cnc2c(n1)c(cs2)N; n1c2 scc(c2ncc1)N |
thieno[2,3-b]pyrazin-7-amine |
| 41403 | SVO CHEMBL3819628 ZINC000653912184 |
2 | C8 H11 N3 O4 S | InChI=1S/C8H11N3O4S/c1-10 (2)7-3-5-8(6-4-7)16(14,15 )9-11(12)13/h3-6,9H,1-2H3; MFSGHOZRLKMKMG-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)[S](=O)(=O)N[N+]([O-])=O; CN(C)c1ccc(cc1)S(=O)(=O)N[N+](=O)[O-] |
4-(dimethylamino)-~{N}-nitro-benzenesulfonamide |
| 41404 | SVP | 2 | C29 H46 Cl N3 O2 P Pd S | InChI=1S/C20H38N3O2PS.C9H 8.ClH.Pd/c1-19(2,3)26(20( 4,5)6)12-11-21-16(24)10-8 -7-9-15-17-14(13-27-15)22 -18(25)23-17;1-2-6-9-7-4- 3-5-8-9;;/h14-15,17H,7-13 H2,1-6H3,(H,21,24)(H2,22, 23,25);2-5,7-8H,1H2;1H;/t 14-,15-,17-;;;/m0.../s1; VFIKYJJBNYQPLX-CRZSKOOBSA-N |
CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC (=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4cccc c4; CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H] 2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C 3c4ccccc4)Cl; CC(C)(C)P(CCNC(=O)CCCC[CH] 1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]3CC =C3c4ccccc4; C4(CCCCC(NCCP(C(C)(C)C)([Pd ]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O) NC3CS4; CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS 1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4 )Cl |
chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium |
| 41405 | SVQ ZINC000263620536 |
1 | C20 H19 Cl2 N O3 | InChI=1S/C20H19Cl2NO3/c21 -14-7-5-13(6-8-14)11-12-2 3-18(24)10-9-16(20(25)26) 19(23)15-3-1-2-4-17(15)22 /h1-8,16,19H,9-12H2,(H,25 ,26)/t16-,19+/m1/s1; HVRGSGUCGHDVGY-APWZRJJASA-N |
c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C (=O)O)Cl; c1ccc(c(c1)[C@H]2[C@@H](CCC(=O )N2CCc3ccc(cc3)Cl)C(=O)O)Cl; OC(=O)[C@@H ]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3 Cl; OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[ CH]1c3ccccc3Cl |
1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID |
| 41406 | SVR CHEMBL265502 DB04786 |
74 | C51 H40 N6 O23 S6 | InChI=1S/C51H40N6O23S6/c1 -25-9-11-29(49(60)54-37-1 3-15-41(83(69,70)71)35-21 -33(81(63,64)65)23-43(45( 35)37)85(75,76)77)19-39(2 5)56-47(58)27-5-3-7-31(17 -27)52-51(62)53-32-8-4-6- 28(18-32)48(59)57-40-20-3 0(12-10-26(40)2)50(61)55- 38-14-16-42(84(72,73)74)3 6-22-34(82(66,67)68)24-44 (46(36)38)86(78,79)80/h3- 24H,1-2H3,(H,54,60)(H,55, 61)(H,56,58)(H,57,59)(H2, 52,53,62)(H,63,64,65)(H,6 6,67,68)(H,69,70,71)(H,72 ,73,74)(H,75,76,77)(H,78, 79,80); FIAFUQMPZJWCLV-UHFFFAOYSA-N |
O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2N C(=O)c3cc(c(cc3)C)NC(=O)c4cc(ccc4)NC(=O) Nc5cccc(c5)C(=O)Nc6c(ccc(c6)C(=O)Nc7ccc( c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)( =O)O)C)S(=O)(=O)O; Cc1ccc(cc1NC(=O)c2ccc c(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C (=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)( =O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8) S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O; Cc1ccc (cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)N c4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S](O )(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c2)C(= O)Nc7ccc(c8cc(cc(c78)[S](O)(=O)=O)[S](O) (=O)=O)[S](O)(=O)=O |
8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID; SURAMIN |
| 41407 | SVS ZINC000095920813 |
10 | C18 H22 N6 O6 S | InChI=1S/C18H22N6O6S/c19- 16-13-17(21-8-20-16)24(9- 22-13)18-15(27)14(26)12(3 0-18)7-23-31(28,29)6-5-10 -3-1-2-4-11(10)25/h1-4,8- 9,12,14-15,18,23,25-27H,5 -7H2,(H2,19,20,21)/t12-,1 4-,15-,18-/m1/s1; NIEGSPNRJDKALY-SCFUHWHPSA-N |
c1ccc(c(c1)CCS(=O)(=O)NC[C@@H]2[C@H]([C@ H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O; Nc1nc nc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4c cccc4O)[CH](O)[CH]3O; c1ccc(c(c1)CCS(=O) (=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; O =S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C Cc4ccccc4O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H ]3O |
5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine |
| 41408 | SVT CHEMBL15739 ZINC000014983627 |
1 | C8 H8 N2 O | InChI=1S/C8H8N2O/c1-11-7- 2-3-8-6(4-7)5-9-10-8/h2-5 H,1H3,(H,9,10); GZWWDKIVVTXLFL-UHFFFAOYSA-N |
COc1ccc2c(c1)cn[nH]2; COc1ccc2[nH]ncc2c1 | 5-methoxy-1~{H}-indazole |
| 41409 | SVU ZINC000000034155 |
2 | C7 H13 N3 | InChI=1S/C7H13N3/c1-3-10- 5-4-7(9-10)6-8-2/h4-5,8H, 3,6H2,1-2H3; BBWULNDJJUENCE-UHFFFAOYSA-N |
CCn1ccc(n1)CNC; CCn1ccc(CNC)n1 | 1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine |
| 41410 | SVV ZINC000058649428 |
0 | C3 H9 N2 O5 P | InChI=1S/C3H9N2O5P/c4-2(3 (6)7)1-10-11(5,8)9/h2H,1, 4H2,(H,6,7)(H3,5,8,9)/t2- /m0/s1; MSLTYEXLEBVFLN-REOHCLBHSA-N |
C(C(C(=O)O)N)OP(=O)(N)O; O=P(O)(OCC(C(=O )O)N)N; N[CH](CO[P](N)(O)=O)C(O)=O; C([C @@H](C(=O)O)N)O[P@](=O)(N)O; N[C@@H](CO[ P@](N)(O)=O)C(O)=O |
O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE |
| 41411 | SVW ZINC000058649428 |
0 | C3 H9 N2 O5 P | InChI=1S/C3H9N2O5P/c4-2(3 (6)7)1-10-11(5,8)9/h2H,1, 4H2,(H,6,7)(H3,5,8,9)/t2- /m0/s1; MSLTYEXLEBVFLN-REOHCLBHSA-N |
C([C@@H](C(=O)O)N)O[P@@](=O)(N)O; C(C(C( =O)O)N)OP(=O)(N)O; O=P(O)(OCC(C(=O)O)N)N ; N[CH](CO[P](N)(O)=O)C(O)=O; N[C@@H](CO [P@@](N)(O)=O)C(O)=O |
O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE |
| 41412 | SVX ZINC000058649429 |
0 | C6 H14 N O5 P | InChI=1S/C6H14NO5P/c1-3-1 1-13(2,10)12-4-5(7)6(8)9/ h5H,3-4,7H2,1-2H3,(H,8,9) /t5-,13+/m0/s1; SCPXXJJSRSCUSM-VPROBKIXSA-N |
O=P(OCC)(OCC(N)C(=O)O)C; CCOP(=O)(C)OCC( C(=O)O)N; CCO[P](C)(=O)OC[CH](N)C(O)=O; CCO[P@@](C)(=O)OC[C@H](N)C(O)=O; CCO[P@] (=O)(C)OC[C@@H](C(=O)O)N |
O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE |
| 41413 | SVY ZINC000058638653 |
0 | C9 H20 N O6 P | InChI=1S/C9H20NO6P/c1-6(2 )15-17(13,16-7(3)4)14-5-8 (10)9(11)12/h6-8H,5,10H2, 1-4H3,(H,11,12)/t8-/m0/s1; WUATUILEIDDNJZ-QMMMGPOBSA-N |
O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C; CC(C)OP (=O)(OCC(C(=O)O)N)OC(C)C; CC(C)OP(=O)(OC [C@@H](C(=O)O)N)OC(C)C; CC(C)O[P](=O)(OC [CH](N)C(O)=O)OC(C)C; CC(C)O[P](=O)(OC[C @H](N)C(O)=O)OC(C)C |
O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE |
| 41414 | SVZ ZINC000058638655 |
0 | C6 H15 N2 O5 P | InChI=1S/C6H15N2O5P/c1-4( 2)8-14(11,12)13-3-5(7)6(9 )10/h4-5H,3,7H2,1-2H3,(H, 9,10)(H2,8,11,12)/t5-/m0/ s1; UFRVALQULWCEQX-YFKPBYRVSA-N |
CC(C)N[P@](O)(=O)OC[C@H](N)C(O)=O; CC(C) NP(=O)(O)OCC(C(=O)O)N; O=P(O)(OCC(N)C(=O )O)NC(C)C; CC(C)N[P@@](=O)(O)OC[C@@H](C( =O)O)N; CC(C)N[P](O)(=O)OC[CH](N)C(O)=O |
O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-L-SERINE |
| 41415 | SW0 ZINC000008851708 |
4 | C11 H9 F N2 O2 | InChI=1S/C11H9FN2O2/c1-7- 6-10(14-16-7)11(15)13-9-5 -3-2-4-8(9)12/h2-6H,1H3,( H,13,15); VZLZHRVTOSUIPW-UHFFFAOYSA-N |
Cc1cc(no1)C(=O)Nc2ccccc2F; Cc1onc(c1)C(= O)Nc2ccccc2F; Cc1cc(no1)C(=O)Nc1ccccc1F |
N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide |
| 41416 | SW1 ZINC000000158694 |
2 | C8 H8 N2 S2 | InChI=1S/C8H8N2S2/c9-4-6- 5-12-8(10-6)7-2-1-3-11-7/ h1-3,5H,4,9H2; VZBJIPJKJKKWPH-UHFFFAOYSA-N |
c1cc(sc1)c2nc(cs2)CN; NCc1csc(n1)c2sccc2 ; s1cccc1c2nc(cs2)CN |
1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine |
| 41417 | SW2 ZINC000000158963 |
2 | C11 H12 N2 | InChI=1S/C11H12N2/c12-9-1 0-4-3-5-11(8-10)13-6-1-2- 7-13/h1-8H,9,12H2; XLBYUDUEHVKUKQ-UHFFFAOYSA-N |
NCc1cccc(c1)n2cccc2; c1ccn(c1)c2cccc(c2) CN; c1ccc(cc1CN)n2cccc2 |
1-[3-(1H-pyrrol-1-yl)phenyl]methanamine |
| 41418 | SW3 CHEMBL4560352 ZINC000000158739 |
1 | C6 H11 N3 | InChI=1S/C6H11N3/c1-5-3-6 (4-7)8-9(5)2/h3H,4,7H2,1- 2H3; JGYXJOBBROGMLL-UHFFFAOYSA-N |
n1c(cc(n1C)C)CN; Cc1cc(nn1C)CN; Cn1nc(CN )cc1C |
1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine |
| 41419 | SW4 CHEMBL2024087 ZINC000068203255 |
10 | C14 H20 N2 O2 | InChI=1S/C14H20N2O2/c17-4 -2-10-6-14(10)11-5-13(8-1 5-7-11)18-9-12-1-3-16-12/ h5,7-8,10,12,14,16-17H,1- 4,6,9H2/t10-,12-,14-/m0/s 1; FQIJPHXWIONJLF-JKOKRWQUSA-N |
c1c(cncc1OCC2CCN2)C3CC3CCO; c1c(cncc1OC[ C@@H]2CCN2)[C@H]3C[C@@H]3CCO; OCC[CH]1C[ CH]1c2cncc(OC[CH]3CCN3)c2; OCC[C@H]1C[C@ @H]1c2cncc(OC[C@@H]3CCN3)c2; n2cc(OCC1NC C1)cc(c2)C3CC3CCO |
2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol |
| 41420 | SW5 CHEMBL4792886 |
2 | C22 H22 F N5 | InChI=1S/C22H22FN5/c23-19 -3-1-15(2-4-19)9-17-12-26 -22-21(17)10-16(11-25-22) 18-13-27-28(14-18)20-5-7- 24-8-6-20/h1-4,10-14,20,2 4H,5-9H2,(H,25,26); YNHYKEIIJAKBHQ-UHFFFAOYSA-N |
c1cc(ccc1Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5C CNCC5)F; Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn (c4)C5CCNCC5)cc1 |
3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
| 41421 | SW6 | 2 | C16 H22 N3 O5 P S | InChI=1S/C16H22N3O5PS/c1- 4-13(20)15-12(7-11-8-18-1 0(3)19-16(11)17)9(2)14(26 -15)5-6-24-25(21,22)23/h8 H,4-7H2,1-3H3,(H2,17,18,1 9)(H2,21,22,23); UPALPHQNKOKTHW-UHFFFAOYSA-N |
CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc( nc2N)C; CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c 1Cc2cnc(C)nc2N |
2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate |
| 41422 | SW7 CHEMBL3247924 ZINC000000080859 |
1 | C8 H9 N O | InChI=1S/C8H9NO/c1-6-2-4- 7(5-3-6)8(9)10/h2-5H,1H3, (H2,9,10); UHBGYFCCKRAEHA-UHFFFAOYSA-N |
Cc1ccc(cc1)C(N)=O; Cc1ccc(cc1)C(=O)N | 4-methylbenzamide |
| 41423 | SW8 CHEMBL4749560 |
1 | C22 H22 F N5 | InChI=1S/C22H22FN5/c23-19 -3-1-2-15(9-19)8-17-12-26 -22-21(17)10-16(11-25-22) 18-13-27-28(14-18)20-4-6- 24-7-5-20/h1-3,9-14,20,24 H,4-8H2,(H,25,26); LNDZMYHGWLSAGJ-UHFFFAOYSA-N |
Fc1cccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CC NCC5)c1; c1cc(cc(c1)F)Cc2c[nH]c3c2cc(cn3 )c4cnn(c4)C5CCNCC5 |
3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
| 41424 | SW9 | 1 | C10 H17 N O2 S | InChI=1S/C10H17NO2S/c1-3- 4-7-11(2)10-5-8-14(12,13) 9-6-10/h3,7,10H,5-6,8-9H2 ,1-2H3; IVNADMIGBJJJFW-UHFFFAOYSA-N |
CC=C=CN(C)C1CCS(=O)(=O)CC1; C[CH]=[C]=[C H]N(C)C1CC[S](=O)(=O)CC1; C[CH]=[C@]=[CH ]N(C)C1CC[S](=O)(=O)CC1; O=S1(=O)CCC(CC1 )N(C)\C=C=C\C |
4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione |
| 41425 | SWA CHEMBL371197 DB02034 ZINC000003875041 |
13 | C8 H15 N O3 | InChI=1S/C8H15NO3/c10-5-2 -1-3-9-4-6(11)8(12)7(5)9/ h5-8,10-12H,1-4H2/t5-,6-, 7-,8-/m1/s1; FXUAIOOAOAVCGD-WCTZXXKLSA-N |
C1CC(C2C(C(CN2C1)O)O)O; C1C[C@H]([C@@H]2 [C@@H]([C@@H](C[N@]2C1)O)O)O; O[C@@H]1CC CN2C[C@@H](O)[C@@H](O)[C@@H]12; O[CH]1CC CN2C[CH](O)[CH](O)[CH]12; OC1CCCN2C1C(O) C(O)C2 |
1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL; SWAINSONINE |
| 41426 | SWB CHEMBL4748121 |
1 | C14 H12 N4 O | InChI=1S/C14H12N4O/c1-7-3 -16-13-9(7)2-8(4-17-13)10 -5-15-12-11(10)6-18-14(12 )19/h2-5,15H,6H2,1H3,(H,1 6,17)(H,18,19); WKBTUQDWSZYQRW-UHFFFAOYSA-N |
Cc1c[nH]c2c1cc(cn2)c3c[nH]c4c3CNC4=O; Cc 1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34 |
3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one |
| 41427 | SWC | 0 | C20 H33 F N3 O10 P S | InChI=1S/C20H33FN3O10PS/c 1-20(2,13-34-35(29,30)31) 18(27)19(28)24-12-9-17(26 )23-11-8-16(25)22-10-7-14 -3-5-15(6-4-14)36(21,32)3 3/h3-6,18,27,32-33H,7-13H 2,1-2H3,(H,22,25)(H,23,26 )(H,24,28)(H2,29,30,31)/t 18-/m0/s1; AWRGUSCDENOWAW-SFHVURJKSA-N |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(=O )NCCc1ccc(cc1)S(O)(O)F)O; CC(C)(COP(=O)( O)O)[C@H](C(=O)NCCC(=O)NCCC(=O)NCCc1ccc( cc1)S(O)(O)F)O; CC(C)(CO[P](O)(O)=O)[CH] (O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S] (O)(O)F; CC(C)(CO[P](O)(O)=O)[C@@H](O)C( =O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O )F; OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(= O)C(O)C(C)(C)COP(=O)(O)O)cc1 |
N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide |
| 41428 | SWD CHEMBL2113964 ZINC000000159912 |
1 | C6 H3 Cl N2 S | InChI=1S/C6H3ClN2S/c7-6-5 -4(1-2-10-5)8-3-9-6/h1-3H; TWTODSLDHCDLDR-UHFFFAOYSA-N |
Clc1ncnc2ccsc12; c1csc2c1ncnc2Cl | 4-chloranylthieno[3,2-d]pyrimidine |
| 41429 | SWE | 0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4-6(16)8(18)9(19)11(21-4) 23-12(3-15)10(20)7(17)5(2 -14)22-12/h4-11,13-20H,1- 3H2/t4-,5-,6-,7-,8+,9-,10 +,11-,12-/m1/s1; CZMRCDWAGMRECN-GWRCVIBKSA-N |
OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[C H]2O)[CH](O)[CH](O)[CH]1O; C([C@@H]1[C@H ]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C @@H]([C@H](O2)CO)O)O)CO)O)O)O)O; C(C1C(C (C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O; OC[C@H]1O[C@H](O[C@@]2(CO)O[C@H](CO)[C@@ H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO) CO |
alpha-D-fructofuranosyl alpha-D-glucopyranoside |
| 41430 | SWF CHEMBL251074 DB14055 ZINC000100006264 |
6 | C19 H16 O4 | InChI=1S/C19H16O4/c1-12(2 0)11-15(13-7-3-2-4-8-13)1 7-18(21)14-9-5-6-10-16(14 )23-19(17)22/h2-10,15,21H ,11H2,1H3/t15-/m0/s1; PJVWKTKQMONHTI-HNNXBMFYSA-N |
CC(=O)C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2= O)O; CC(=O)C[C@@H](c1ccccc1)C2=C(O)c3ccc cc3OC2=O; CC(=O)C[CH](c1ccccc1)C2=C(O)c3 ccccc3OC2=O; CC(=O)CC(c1ccccc1)C2=C(c3cc ccc3OC2=O)O; O=C(C)CC(C1=C(O)c2c(OC1=O)c ccc2)c3ccccc3 |
S-WARFARIN |
| 41431 | SWG ZINC000098209428 |
0 | C16 H16 N4 O4 | InChI=1S/C16H16N4O4/c17-1 1(8-21)15-19-13(16(24)20( 15)7-14(22)23)5-9-6-18-12 -4-2-1-3-10(9)12/h1-6,11, 18,21H,7-8,17H2,(H,22,23) /b13-5-/t11-/m0/s1; JQODGFVDKNHIFR-LEBPBNDJSA-N |
c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(C O)N)CC(=O)O; N[C@@H](CO)C1=N\\C(=C/c2c[n H]c3ccccc23)C(=O)N1CC(O)=O; c1ccc2c(c1)c (c[nH]2)\\C=C/3\\C(=O)N(C(=N3)[C@H](CO)N )CC(=O)O; N[CH](CO)C1=NC(=Cc2c[nH]c3cccc c23)C(=O)N1CC(O)=O |
2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid |
| 41432 | SWH ZINC000198319664 |
1 | C24 H20 B F N O6 S | InChI=1S/C24H20BFNO6S/c26 -20-9-3-17(4-10-20)14-27- 23(28)22(34-24(27)29)13-1 6-5-11-21(12-6-16)33-15-1 8-1-7-19(8-2-18)25(30,31) 32/h1-13,30-32H,14-15H2/q -1/b22-13-; PZWLRHOIUSLISO-XKZIYDEJSA-N |
[B-](c1ccc(cc1)COc2ccc(cc2)\C=C/3\C(=O)N (C(=O)S3)Cc4ccc(cc4)F)(O)(O)O; O[B-](O)( O)c1ccc(COc2ccc(cc2)C=C3SC(=O)N(Cc4ccc(F )cc4)C3=O)cc1; [B-](c1ccc(cc1)COc2ccc(cc 2)C=C3C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O) O; O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC (=O)N(Cc4ccc(F)cc4)C/3=O)cc1; O=C1S/C(C( =O)N1Cc2ccc(F)cc2)=C\c4ccc(OCc3ccc(cc3)[ B-](O)(O)O)cc4 |
{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-); HA155 INHIBITOR |
| 41433 | SWI | 2 | C78 H132 O20 | InChI=1S/C78H132O20/c1-45 -23-29-57(79)37-59-19-17- 21-61(95-59)41-71(91-15)5 2(8)68(82)44-70(84)54(10) 78(56(12)76(88)48(4)28-32 -64-40-66(90-14)36-50(6)9 4-64)98-74(86)34-26-46(2) 24-30-58(80)38-60-20-18-2 2-62(96-60)42-72(92-16)51 (7)67(81)43-69(83)53(9)77 (97-73(85)33-25-45)55(11) 75(87)47(3)27-31-63-39-65 (89-13)35-49(5)93-63/h17- 20,23-26,33-34,47-72,75-8 4,87-88H,21-22,27-32,35-4 4H2,1-16H3/b33-25+,34-26+ ,45-23-,46-24+/t47-,48+,4 9-,50-,51-,52-,53-,54-,55 -,56-,57+,58-,59-,60-,61- ,62-,63-,64-,65+,66+,67-, 68-,69+,70+,71-,72-,75-,7 6-,77-,78-/m0/s1; RJVBVECTCMRNFG-ITCKPGCBSA-N |
CO[CH]1C[CH](C)O[CH](CC[CH](C)[CH](O)[CH ](C)[CH]2OC(=O)C=CC(=CC[CH](O)C[CH]3O[CH ](CC=C3)C[CH](OC)[CH](C)[CH](O)C[CH](O)[ CH](C)[CH](OC(=O)C=CC(=CC[CH](O)C[CH]4O[ CH](CC=C4)C[CH](OC)[CH](C)[CH](O)C[CH](O )[CH]2C)C)[CH](C)[CH](O)[CH](C)CC[CH]5C[ CH](C[CH](C)O5)OC)C)C1; CC1CC(CC(O1)CCC( C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C (C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC =C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)C CC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC; O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C )C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C (C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC( C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC( CC(OC)C5)C)C)C; CO[C@@H]1C[C@H](C)O[C@@H ](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O) \C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3 )C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[ C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[ C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C @@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@ @H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O 5)OC)C)C1; C[C@H]1C[C@H](C[C@@H](O1)CC[C @H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H] (C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H]( O3)C[C@H](C\C=C(\C=C\C(=O)O[C@@H]([C@H]( [C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C [C@H](O4)C[C@@H](CC=C(\C=C\C(=O)O2)C)O)O C)C)O)O)C)[C@@H](C)[C@H]([C@H](C)CC[C@H] 5C[C@@H](C[C@@H](O5)C)OC)O)/C)O)OC)C)O)O )C)O)OC |
SWINHOLIDE A |
| 41434 | SWJ | 6 | C8 H12 N2 O2 | InChI=1S/C8H12N2O2/c1-3-4 -7(6(2)11)10-8(12)5-9/h1, 7H,4-5,9H2,2H3,(H,10,12)/ t7-/m0/s1; YHGRTOPUPRQLPX-ZETCQYMHSA-N |
CC(=O)C(CC#C)NC(=O)CN; CC(=O)[CH](CC#C)N C(=O)CN; CC(=O)[C@H](CC#C)NC(=O)CN |
2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide |
| 41435 | SWK CHEMBL4796908 |
1 | C22 H22 F N5 | InChI=1S/C22H22FN5/c23-21 -4-2-1-3-15(21)9-17-12-26 -22-20(17)10-16(11-25-22) 18-13-27-28(14-18)19-5-7- 24-8-6-19/h1-4,10-14,19,2 4H,5-9H2,(H,25,26); WTOUTWLHQLMREW-UHFFFAOYSA-N |
Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5C CNCC5; c1ccc(c(c1)Cc2c[nH]c3c2cc(cn3)c4c nn(c4)C5CCNCC5)F |
3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
| 41436 | SWL | 3 | C19 H23 N5 O S3 | InChI=1S/C19H23N5OS3/c1-4 -5-8-28(25)19-16(20)15-12 (14-10-22-11(2)24(14)3)9- 13(23-18(15)27-19)17-21-6 -7-26-17/h6-7,9-10,25,28H ,4-5,8,20H2,1-3H3; UNHFBUMWCMKPAQ-UHFFFAOYSA-N |
CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N) c4sccn4; CCCC[S@H](c1c(c2c(cc(nc2s1)c3nc cs3)c4cnc(n4C)C)N)O; CCCCS(c1c(c2c(cc(nc 2s1)c3nccs3)c4cnc(n4C)C)N)O; Cc1ncc(n1C) c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC |
2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine |
| 41437 | SWM CHEMBL5419704 |
2 | C9 H5 Br F2 N4 O S | InChI=1S/C9H5BrF2N4OS/c10 -9(11,12)7(17)14-8-16-15- 6(18-8)5-1-3-13-4-2-5/h1- 4H,(H,14,16,17); QJBZKGIEISLBPK-UHFFFAOYSA-N |
c1cnccc1c2nnc(s2)NC(=O)C(F)(F)Br; FC(F)( Br)C(=O)Nc1sc(nn1)c2ccncc2 |
2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide |
| 41438 | SWN CHEMBL4784342 |
1 | C22 H23 N5 | InChI=1S/C22H23N5/c1-2-4- 16(5-3-1)10-18-13-25-22-2 1(18)11-17(12-24-22)19-14 -26-27(15-19)20-6-8-23-9- 7-20/h1-5,11-15,20,23H,6- 10H2,(H,24,25); UVTQCOUVBMODTI-UHFFFAOYSA-N |
c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5 CCNCC5; C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc( Cc5ccccc5)c4c3 |
3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
| 41439 | SWO CHEMBL3828298 ZINC000653838508 |
1 | C14 H23 N O2 | InChI=1S/C14H23NO2/c1-2-3 -4-5-6-7-8-9-12-10-13(16) 11-14(17)15-12/h10-11H,2- 9H2,1H3,(H2,15,16,17); JCINCSYDDSRQQC-UHFFFAOYSA-N |
CCCCCCCCCc1cc(cc(n1)O)O; CCCCCCCCCc1cc(O )cc(O)n1 |
6-nonylpyridine-2,4-diol |
| 41440 | SWP CHEMBL4638245 |
1 | C31 H29 Cl F2 N4 O4 | InChI=1S/C31H29ClF2N4O4/c 1-17-4-3-5-26(38-13-11-19 (15-27(38)39)28-23(33)9-8 -22(32)29(28)34)25-14-18( 10-12-35-25)21-7-6-20(36- 31(41)42-2)16-24(21)37-30 (17)40/h6-10,12,14-17,26H ,3-5,11,13H2,1-2H3,(H,36, 41)(H,37,40)/t17-,26+/m1/ s1; AXXYATYQRMPQSN-QUGAMOGWSA-N |
CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O) OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; C[C@@H ]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC (=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; CO C(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC (=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1; C OC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3 CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1 |
methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate |
| 41441 | SWQ CHEMBL5092063 |
1 | C12 H10 N4 O S2 | InChI=1S/C12H10N4OS2/c1-1 8-8-3-2-4-9(7-8)19-11-6-5 -10-13-14-12(17)16(10)15- 11/h2-7H,1H3,(H,14,17); VATRPVZFYDKZHK-UHFFFAOYSA-N |
CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2; CSc1c ccc(SC2=NN3C(=O)NN=C3C=C2)c1 |
6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
| 41442 | SWR | 1 | C27 H26 Cl2 N7 O7 | InChI=1S/C27H25Cl2N7O7/c1 -27(2)24(35(40)25(38)31-1 9-9-5-17(28)6-10-19)34(20 -11-7-18(29)8-12-20)26(39 )33(27)16-22(37)32-30-15- 3-4-21-13-14-23(43-21)36( 41)42/h3-15,24,40-41H,16H 2,1-2H3,(H-,31,32,37,38)/ q-1/p+1/b4-3+,30-15+/t24- /m1/s1; MCXSFHLHYGDFQA-OPHXOCFESA-O |
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C( =O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([OH-] )=O)c4ccc(Cl)cc4; CC1([C@H](N(C(=O)N1CC( =O)N/N=C/C=C/c2ccc(o2)[N+](=O)[OH-])c3cc c(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C; CC1(C (N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O) [OH-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl) O)C; O=N(=O)c1ccc(/C=C/C=N/NC(=O)CN2C(=O )N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3 )C2(C)C)o1; CC1(C)[CH](N(O)C(=O)Nc2ccc(C l)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+ ]([OH-])=O)c4ccc(Cl)cc4 |
N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea; Eeyarestatin I |
| 41443 | SWS CHEMBL5279860 |
2 | C21 H28 N4 O2 | InChI=1S/C21H28N4O2/c1-21 (2,27)16-4-6-17(7-5-16)24 -20(26)15-10-14-12-23-19( 25-8-3-9-25)11-18(14)22-1 3-15/h10-13,16-17,27H,3-9 H2,1-2H3,(H,24,26)/t16-,1 7-; YBOJDFGHCNHNOW-QAQDUYKDSA-N |
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3c c(ncc3c2)N4CCC4; CC(C)(O)[CH]1CC[CH](CC1 )NC(=O)c2cnc3cc(ncc3c2)N4CCC4; CC(C)(C1C CC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O |
7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide |
| 41444 | SWT CHEMBL5079507 ZINC000033268218 |
1 | C12 H10 N4 O S | InChI=1S/C12H10N4OS/c1-8- 2-4-9(5-3-8)18-11-7-6-10- 13-14-12(17)16(10)15-11/h 2-7H,1H3,(H,14,17); SVJSYMYGSKESLF-UHFFFAOYSA-N |
Cc1ccc(cc1)SC2=NN3C(=NNC3=O)C=C2; Cc1ccc (SC2=NN3C(=O)NN=C3C=C2)cc1 |
6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
| 41445 | SWU CHEMBL198913 ZINC000028530624 |
1 | C11 H11 N O4 S | InChI=1S/C11H11NO4S/c1-7- 4-11(13)16-10-5-8(2-3-9(7 )10)6-17(12,14)15/h2-5H,6 H2,1H3,(H2,12,14,15); PZDPLSMUAUPDIS-UHFFFAOYSA-N |
CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12; CC1 =CC(=O)Oc2c1ccc(c2)CS(=O)(=O)N |
(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide |
| 41446 | SWV | 1 | C17 H13 F N4 O3 S | InChI=1S/C17H13FN4O3S/c18 -14-6-1-2-7-15(14)22-26(2 4,25)13-5-3-4-12(10-13)21 -17(23)16-11-19-8-9-20-16 /h1-11,22H,(H,21,23); ZTFLDPSGNNRWPL-UHFFFAOYSA-N |
Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cncc n3)c2; c1ccc(c(c1)NS(=O)(=O)c2cccc(c2)NC (=O)c3cnccn3)F |
~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide |
| 41447 | SWW ZINC000006753336 |
0 | C5 H11 N O3 S | InChI=1S/C5H11NO3S/c6-4(5 (8)9)3-10-2-1-7/h4,7H,1-3 ,6H2,(H,8,9)/t4-/m1/s1; MWFRVMDVLYIXJF-SCSAIBSYSA-N |
N[CH](CSCCO)C(O)=O; C(CSCC(C(=O)O)N)O; N [C@H](CSCCO)C(O)=O; C(CSC[C@H](C(=O)O)N) O |
(2~{S})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid; S-(2-hydroxyethyl)-D-cysteine |
| 41448 | SWX ZINC000004271670 |
0 | C11 H10 N2 O | InChI=1S/C11H10N2O/c14-7- 9-1-3-10(4-2-9)11-5-12-8- 13-6-11/h1-6,8,14H,7H2; QPOIDCHBWLGFGU-UHFFFAOYSA-N |
c1cc(ccc1CO)c2cncnc2; OCc1ccc(cc1)c2cncn c2 |
(4-pyrimidin-5-ylphenyl)methanol |
| 41449 | SWY CHEMBL4303453 ZINC000016474687 |
2 | C29 H23 N5 O3 S | InChI=1S/C29H23N5O3S/c1-3 7-22-11-9-21(10-12-22)34- 26(20-13-15-30-16-14-20)3 1-32-29(34)38-18-4-17-33- 27(35)23-7-2-5-19-6-3-8-2 4(25(19)23)28(33)36/h2-3, 5-16H,4,17-18H2,1H3; RNUXIZKXJOGYQP-UHFFFAOYSA-N |
COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C 3=O)c45)nnc2c6ccncc6; O=C2c1c6c(ccc1)ccc c6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)c c4; COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4ccc c5c4c(ccc5)C3=O)c6ccncc6 |
2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione; WIKI4 |
| 41450 | SX | 0 | O S | InChI=1S/OS/c1-2; XTQHKBHJIVJGKJ-UHFFFAOYSA-N |
O=S | SULFUR OXIDE |
| 41451 | SX0 CHEMBL2349526 ZINC000095604133 |
1 | C15 H20 Br N5 O5 S | InChI=1S/C15H20BrN5O5S/c1 6-6-3-21(13-9(6)12(18)19- 5-20-13)14-11(23)10(22)8( 26-14)4-27-2-1-7(17)15(24 )25/h3,5,7-8,10-11,14,22- 23H,1-2,4,17H2,(H,24,25)( H2,18,19,20)/t7-,8+,10+,1 1+,14+/m0/s1; DIULHULFPSIBAK-TWBCTODHSA-N |
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2cc(Br)c3c(N)ncnc23)C(O)=O; c1c(c2c(n cnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)Br ; N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2c c(Br)c3c(N)ncnc23)C(O)=O; O=C(O)C(N)CCSC C3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O; c1c(c 2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C SCC[C@@H](C(=O)O)N)O)O)N)Br |
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
| 41452 | SX1 CHEMBL1236103 ZINC000000152502 |
1 | C7 H6 Br N O2 | InChI=1S/C7H6BrNO2/c8-4-1 -2-6(9)5(3-4)7(10)11/h1-3 H,9H2,(H,10,11); CUKXRHLWPSBCTI-UHFFFAOYSA-N |
Brc1cc(C(=O)O)c(N)cc1; c1cc(c(cc1Br)C(=O )O)N; Nc1ccc(Br)cc1C(O)=O |
2-amino-5-bromobenzoic acid |
| 41453 | SX2 CHEMBL1236104 DB08578 ZINC000000187925 |
4 | C9 H9 Br N2 O3 | InChI=1S/C9H9BrN2O3/c10-6 -1-2-7(11-5-6)12-8(13)3-4 -9(14)15/h1-2,5H,3-4H2,(H ,14,15)(H,11,12,13); XFYYQDHEDOXWGA-UHFFFAOYSA-N |
c1cc(ncc1Br)NC(=O)CCC(=O)O; OC(=O)CCC(=O )Nc1ccc(Br)cn1; O=C(Nc1ncc(Br)cc1)CCC(=O )O |
4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid |
| 41454 | SX3 CHEMBL402626 DB08579 |
2 | C14 H19 Br N2 O | InChI=1S/C14H19BrN2O/c1-9 -5-10(2)8-17(7-9)14(18)12 -6-11(15)3-4-13(12)16/h3- 4,6,9-10H,5,7-8,16H2,1-2H 3/t9-,10+; IUPOWBZLJSPZFT-AOOOYVTPSA-N |
O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C; CC1CC( CN(C1)C(=O)c2cc(ccc2N)Br)C; C[C@@H]1C[C@ @H](CN(C1)C(=O)c2cc(ccc2N)Br)C; C[CH]1C[ CH](C)CN(C1)C(=O)c2cc(Br)ccc2N; C[C@@H]1 C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N |
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline |
| 41455 | SX4 DB08580 ZINC000024978144 |
2 | C18 H18 Br Cl N2 O | InChI=1S/C18H18BrClN2O/c1 9-13-7-8-17(21)15(11-13)1 8(23)22-9-3-5-14(22)10-12 -4-1-2-6-16(12)20/h1-2,4, 6-8,11,14H,3,5,9-10,21H2/ t14-/m1/s1; JEGGWFHNKPRKTO-CQSZACIVSA-N |
c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl ; O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl; c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)B r)Cl; Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccc cc3Cl; Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3 ccccc3Cl |
4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline |
| 41456 | SX5 CHEMBL256528 DB08581 ZINC000024978147 |
2 | C18 H23 Br N2 O4 | InChI=1S/C18H23BrN2O4/c1- 11-7-12(2)10-21(9-11)18(2 5)14-8-13(19)3-4-15(14)20 -16(22)5-6-17(23)24/h3-4, 8,11-12H,5-7,9-10H2,1-2H3 ,(H,20,22)(H,23,24)/t11-, 12+; JSVSGWHGYIDZFX-TXEJJXNPSA-N |
C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC( =O)CCC(O)=O; C[C@@H]1C[C@@H](CN(C1)C(=O) c2cc(ccc2NC(=O)CCC(=O)O)Br)C; CC1CC(CN(C 1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C; C[C @@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC( =O)CCC(O)=O; O=C(c1cc(Br)ccc1NC(=O)CCC(= O)O)N2CC(CC(C)C2)C |
4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid |
| 41457 | SX6 CHEMBL402315 DB08582 ZINC000024978180 |
2 | C22 H30 Br N3 O4 | InChI=1S/C22H30BrN3O4/c1- 15-11-16(2)14-26(13-15)22 (29)18-12-17(23)3-4-19(18 )24-20(27)5-6-21(28)25-7- 9-30-10-8-25/h3-4,12,15-1 6H,5-11,13-14H2,1-2H3,(H, 24,27)/t15-,16+; DELARNBPJXTDBD-IYBDPMFKSA-N |
CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N 3CCOCC3)Br)C; C[C@H]1C[C@H](CN(C1)C(=O)c 2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C; C[C@ H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(= O)CCC(=O)N3CCOCC3; O=C(N1CCOCC1)CCC(=O)N c3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2; C[CH]1C [CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC( =O)N3CCOCC3 |
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide |
| 41458 | SX7 DB08583 ZINC000044459878 |
6 | C21 H22 N6 O | InChI=1S/C21H22N6O/c1-4-2 7-19(7-8-25-27)17-12-24-2 0-15(17)10-14(11-23-20)13 -5-6-18(22)16(9-13)21(28) 26(2)3/h5-12H,4,22H2,1-3H 3,(H,23,24); INAGORZAOFUKOZ-UHFFFAOYSA-N |
CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4) C(=O)N(C)C; CCn1c(ccn1)c2c[nH]c3c2cc(cn3 )c4ccc(c(c4)C(=O)N(C)C)N; O=C(N(C)C)c4cc (c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N |
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide; 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide |
| 41459 | SX8 CHEMBL1236107 DB06314 ZINC000039129916 |
2 | C18 H13 N7 S | InChI=1S/C18H13N7S/c1-24- 11-13(10-20-24)16-6-7-17- 21-22-18(25(17)23-16)26-1 4-4-5-15-12(9-14)3-2-8-19 -15/h2-11H,1H3; BCZUAADEACICHN-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2 ; n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(n c5)C; Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c( c4)cccn5 |
6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline |
| 41460 | SX9 | 1 | C15 H20 N2 O | InChI=1S/C15H20N2O/c1-14( 18)17-12-10-16(11-13-17)9 -5-8-15-6-3-2-4-7-15/h2-7 ,9H,8,10-13H2,1H3/b9-5+; ZITAIQWIBNEJAO-WEVVVXLNSA-N |
CC(=O)N1CCN(CC1)/C=C/Cc2ccccc2; O=C(C)N1 CCN(/C=C/Cc2ccccc2)CC1; CC(=O)N1CCN(CC1) C=CCc2ccccc2 |
1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one |
| 41461 | SXA ZINC000013522304 |
25 | C13 H25 N2 O8 P S | InChI=1S/C13H25N2O8PS/c1- 9(16)25-7-6-14-10(17)4-5- 15-12(19)11(18)13(2,3)8-2 3-24(20,21)22/h11,18H,4-8 H2,1-3H3,(H,14,17)(H,15,1 9)(H2,20,21,22)/t11-/m1/s 1; AJFWMDFTVVFMHY-LLVKDONJSA-N |
CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[ P](O)(O)=O; CC(=O)SCCNC(=O)CCNC(=O)[C@@H ](O)C(C)(C)CO[P](O)(O)=O; CC(=O)SCCNC(=O )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)S CCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O )O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP( =O)(O)O)C |
THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER |
| 41462 | SXC | 2 | C21 H27 Br N O5 P Pd S2 | InChI=1S/C21H27NO5PS2.BrH .Pd/c1-4-26-28(25,27-21-9 -7-20(8-10-21)22(23)24)11 -5-6-17-12-18(15-29-2)14- 19(13-17)16-30-3;;/h7-10, 12-13H,4-6,11,15-16H2,1-3 H3;1H;/q;;+3/p-1/t28-;;/m 1../s1; UQJAYMPWLMSAFV-QDSLRZTOSA-M |
CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br )[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-]) =O; [O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc 2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4; CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+] (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]; CCO[ P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)C c(c1)c23)Oc4ccc(cc4)[N+]([O-])=O; CCO[P@ ](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+] (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-] |
bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+); ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate |
| 41463 | SXD ZINC000058660871 |
1 | C17 H31 N2 O9 P S | InChI=1S/C17H31N2O9PS/c1- 12(20)10-13(21)5-8-30-9-7 -18-14(22)4-6-19-16(24)15 (23)17(2,3)11-28-29(25,26 )27/h15,23H,4-11H2,1-3H3, (H,18,22)(H,19,24)(H2,25, 26,27)/t15-/m1/s1; SGRFVRXXQNAKSR-OAHLLOKOSA-N |
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C( C)(C)CO[P](O)(O)=O; O=C(NCCSCCC(=O)CC(=O )C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(=O )CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)( C)CO[P](O)(O)=O; CC(=O)CC(=O)CCSCCNC(=O) CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)CC (=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP( =O)(O)O)O |
N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 41464 | SXE ZINC000058632095 |
0 | C8 H19 N2 O5 P | InChI=1S/C8H19N2O5P/c1-4- 14-16(13,10-6(2)3)15-5-7( 9)8(11)12/h6-7H,4-5,9H2,1 -3H3,(H,10,13)(H,11,12)/t 7-,16-/m0/s1; QLERCZZJSHOCQX-GYKQLYQFSA-N |
CCO[P](=O)(NC(C)C)OC[CH](N)C(O)=O; CCO[P @@](=O)(NC(C)C)OC[C@H](N)C(O)=O; CCOP(=O )(NC(C)C)OCC(C(=O)O)N; CCO[P@@](=O)(NC(C )C)OC[C@@H](C(=O)O)N; O=P(OCC)(OCC(N)C(= O)O)NC(C)C |
O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE |
| 41465 | SXF CHEMBL4163767 |
1 | C44 H62 O15 | InChI=1S/C44H62O15/c1-6-8 -12-20-32-21-16-10-9-15-1 9-31(46)23-25-34(47)52-26 -33-39(57-35(48)24-22-30- 17-13-11-14-18-30)40(58-4 2(51)27(3)7-2)37(50)43(56 -33)59-41-36(49)38(54-29( 5)45)28(4)53-44(41)55-32/ h7,11,13-14,17-18,22,24,2 8,32-33,36-41,43-44,49-50 H,6,8-10,12,15-16,19-21,2 3,25-26H2,1-5H3/b24-22+,2 7-7+/t28-,32+,33-,36+,37- ,38+,39-,40-,41-,43+,44+/ m1/s1; MNCQJKBLIYSVOV-OLIVZKOESA-N |
CCCCCC1CCCCCCC(=O)CCC(=O)OCC2C(C(C(C(O2) OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC )C)OC(=O)C=Cc4ccccc4; CCCCC[C@H]1CCCCCCC (=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([ C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H ]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(= O)/C=C/c4ccccc4; CCCCC[CH]1CCCCCCC(=O)CC C(=O)OC[CH]2O[CH](O[CH]3[CH](O)[CH](OC(C )=O)[CH](C)O[CH]3O1)[CH](O)[CH](OC(=O)C( C)=CC)[CH]2OC(=O)C=Cc4ccccc4; CCCCC[C@H] 1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@ H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@ H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@ @H]2OC(=O)/C=C/c4ccccc4; C\C=C(/C)C(=O)O C1C(OC(=O)/C=C/c2ccccc2)C2COC(=O)CCC(=O) CCCCCCC(CCCCC)OC3OC(C)C(OC(C)=O)C(O)C3OC (O2)C1O |
[(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate; Ipomoeassin F |
| 41466 | SXG | 1 | C12 H3 F9 N2 O4 S2 | InChI=1S/C12H3F9N2O4S2/c1 3-1-2(14)6(18)12(7(19)3(1 )15)29(26,27)23-10-4(16)8 (20)11(28(22,24)25)9(21)5 (10)17/h23H,(H2,22,24,25); DRVVUIBMQSZWEI-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c( F)c(F)c(F)c(F)c2F)c(F)c1F; c1(c(c(c(c(c1 F)F)S(=O)(=O)N)F)F)NS(=O)(=O)c2c(c(c(c(c 2F)F)F)F)F |
2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide |
| 41467 | SXH DB08585 ZINC000053683237 |
2 | C17 H33 N2 O8 P S | InChI=1S/C17H33N2O8PS/c1- 4-5-6-7-14(21)29-11-10-18 -13(20)8-9-19-16(23)15(22 )17(2,3)12-27-28(24,25)26 /h15,22H,4-12H2,1-3H3,(H, 18,20)(H,19,23)(H2,24,25, 26)/t15-/m1/s1; KGMBPSVUBJAAEN-OAHLLOKOSA-N |
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)( O)O)CCCCC; CCCCCC(=O)SCCNC(=O)CCNC(=O)C( C(C)(C)COP(=O)(O)O)O; CCCCCC(=O)SCCNC(=O )CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O; CCC CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C) CO[P](O)(O)=O; CCCCCC(=O)SCCNC(=O)CCNC(= O)[CH](O)C(C)(C)CO[P](O)(O)=O |
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate |
| 41468 | SXI CHEMBL2103869 ZINC000034339219 |
2 | C17 H20 Cl N5 O3 | InChI=1S/C17H20ClN5O3/c18 -12-2-1-3-14(15(12)16-20- 22-23-21-16)26-11-5-4-9-8 -19-13(17(24)25)7-10(9)6- 11/h1-3,9-11,13,19H,4-8H2 ,(H,24,25)(H,20,21,22,23) /t9-,10+,11-,13-/m0/s1; LAKQPSQCICNZII-NOHGZBONSA-N |
c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4 C3)C(=O)O; OC(=O)[CH]1C[CH]2C[CH](CC[CH] 2CN1)Oc3cccc(Cl)c3c4[nH]nnn4; c1cc(c(c(c 1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H]( C[C@H]4C3)C(=O)O; O=C(O)C4NCC3C(CC(Oc1c( c(Cl)ccc1)c2nnnn2)CC3)C4; OC(=O)[C@@H]1C [C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4 [nH]nnn4 |
(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid |
| 41469 | SXJ ZINC000103557271 |
9 | C31 H43 N O4 | InChI=1S/C31H43NO4/c1-26( 2)10-12-31(25(35)36)13-11 -30(7)23(19(31)16-26)20(3 3)14-22-28(5)15-18(17-32) 24(34)27(3,4)21(28)8-9-29 (22,30)6/h14,19,21,23,34H ,8-13,15-16H2,1-7H3,(H,35 ,36)/t19-,21-,23-,28-,29+ ,30+,31-/m0/s1; YTXFWWUYCLBPKV-UQMAOPSPSA-N |
O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C) CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C; CC1 (C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C (=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5C C[C@@]34C)C#N)C(O)=O; CC1(CCC2(CCC3(C(C2 C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N )C)C)C)C(=O)O)C; C[C@@]12CC[C@]3(CCC(C[C @H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4 (CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O; CC1 (C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C 4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N )C(O)=O |
(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid |
| 41470 | SXK ZINC000041663005 |
1 | C14 H10 F2 O3 | InChI=1S/C14H10F2O3/c15-1 0-3-6-12(13(16)7-10)9-1-4 -11(5-2-9)19-8-14(17)18/h 1-7H,8H2,(H,17,18); OIXUCWSQNBIMBL-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(cc2F)F)OCC(=O)O; OC(=O)CO c1ccc(cc1)c2ccc(F)cc2F; Fc2ccc(c1ccc(OCC (=O)O)cc1)c(F)c2 |
[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid |
| 41471 | SXL CHEMBL198891 ZINC000084611188 |
1 | C11 H9 F2 N O4 S | InChI=1S/C11H9F2NO4S/c1-6 -4-10(15)18-9-5-7(2-3-8(6 )9)11(12,13)19(14,16)17/h 2-5H,1H3,(H2,14,16,17); BRYCUJLUILOXAI-UHFFFAOYSA-N |
CC1=CC(=O)Oc2c1ccc(c2)C(F)(F)S(=O)(=O)N; CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O) =O |
bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide |
| 41472 | SXM ZINC000058660925 |
4 | C14 H25 N2 O10 P S | InChI=1S/C14H25N2O10PS/c1 -14(2,8-26-27(23,24)25)12 (21)13(22)16-4-3-9(17)15- 5-6-28-11(20)7-10(18)19/h 12,21H,3-8H2,1-2H3,(H,15, 17)(H,16,22)(H,18,19)(H2, 23,24,25)/t12-/m1/s1; RNFWAFOKCVKQGB-GFCCVEGCSA-N |
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)( O)O)CC(=O)O; CC(C)(CO[P](O)(O)=O)[CH](O) C(=O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP (=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC (=O)O)O; CC(C)(CO[P](O)(O)=O)[C@H](O)C(= O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP(=O )(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O |
3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid; THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER |
| 41473 | SXN ZINC000263620288 |
2 | C61 H92 O9 | InChI=1S/C61H92O9/c1-44(2 )27-20-18-16-14-13-15-17- 19-21-36-55(64)68-43-53-5 6(65)57(66)58(67)59(69-53 )70-61(11,12)54(63)40-38- 49(7)35-26-33-47(5)32-24- 30-45(3)28-22-23-29-46(4) 31-25-34-48(6)37-39-51-50 (8)52(62)41-42-60(51,9)10 /h22-26,28-35,37-40,44,53 -54,56-59,63,65-67H,13-21 ,27,36,41-43H2,1-12H3/b23 -22+,30-24+,31-25+,33-26+ ,39-37+,40-38+,45-28+,46- 29+,47-32+,48-34+,49-35+/ t53-,54-,56+,57-,58+,59-/ m0/s1; BUNXUZXQWPTVHM-CRAPJSHNSA-N |
CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)( C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC =C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[C H](O)[CH](O)[CH]1O; CC(C)CCCCCCCCCCCC(=O )OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/ C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/ C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H ](O)[C@@H](O)[C@@H]1O; O=C2C(=C(\C=C\C(= C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C= C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCC CCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C; C C1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C( C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C (C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C) C; CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(= C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C= C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@ H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O )O)O)/C)/C |
Salinixanthin; (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside |
| 41474 | SXO DB08586 ZINC000053683241 |
8 | C19 H37 N2 O8 P S | InChI=1S/C19H37N2O8PS/c1- 4-5-6-7-8-9-16(23)31-13-1 2-20-15(22)10-11-21-18(25 )17(24)19(2,3)14-29-30(26 ,27)28/h17,24H,4-14H2,1-3 H3,(H,20,22)(H,21,25)(H2, 26,27,28)/t17-/m1/s1; JIQRMRIKUIPMRV-QGZVFWFLSA-N |
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO P(=O)(O)O)O; CCCCCCCC(=O)SCCNC(=O)CCNC(= O)[CH](O)C(C)(C)CO[P](O)(O)=O; CCCCCCCC( =O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P ](O)(O)=O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C) (C)COP(=O)(O)O)CCCCCCC; CCCCCCCC(=O)SCCN C(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate |
| 41475 | SXP | 2 | C25 H21 Cl3 F2 N6 O6 | InChI=1S/C25H21Cl3F2N6O6/ c1-10-31-25(36(33-10)17-6 -12(26)2-3-13(17)27)24-23 (41-9-19(38)39)21(22(40)1 8(8-37)42-24)35-7-16(32-3 4-35)11-4-14(29)20(28)15( 30)5-11/h2-7,18,21-24,37, 40H,8-9H2,1H3,(H,38,39)/t 18-,21+,22+,23-,24-/m1/s1; JCKIKNUEOCOAIU-VLZGJKPMSA-N |
Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([ C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c (c(c5)F)Cl)F)OCC(=O)O; Cc1nn(c(n1)[C@@H] 2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O )n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc 5Cl; Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH ]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F )c4)c5cc(Cl)ccc5Cl; Cc1nc(n(n1)c2cc(ccc2 Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c( c(c5)F)Cl)F)OCC(=O)O |
2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid |
| 41476 | SXQ CHEMBL5070478 |
1 | C11 H6 Cl2 N4 O S | InChI=1S/C11H6Cl2N4OS/c12 -7-2-1-6(5-8(7)13)19-10-4 -3-9-14-15-11(18)17(9)16- 10/h1-5H,(H,15,18); DYBIDXYUMDMCON-UHFFFAOYSA-N |
c1cc(c(cc1SC2=NN3C(=NNC3=O)C=C2)Cl)Cl; C lc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl |
3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one |
| 41477 | SXR ZINC000263620442 |
1 | C22 H35 N2 O7 P S | InChI=1S/C22H35N2O7PS/c1- 22(2,16-31-32(29)30)20(27 )21(28)24-12-10-19(26)23- 13-15-33-14-11-18(25)9-8- 17-6-4-3-5-7-17/h3-7,20,2 7,29-30H,8-16H2,1-2H3,(H, 23,26)(H,24,28)/t20-/m1/s 1; FUUCQARVEOTYOO-HXUWFJFHSA-N |
CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCC C(=O)CCc1ccccc1; CC(C)(COP(O)O)C(C(=O)NC CC(=O)NCCSCCC(=O)CCc1ccccc1)O; CC(C)(COP (O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1 ccccc1)O; CC(C)(COP(O)O)[C@H](O)C(=O)NCC C(=O)NCCSCCC(=O)CCc1ccccc1; O=C(NCCC(=O) NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O |
N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide |
| 41478 | SXS CHEMBL2016952 ZINC000005421052 |
1 | C7 H6 N2 O3 S | InChI=1S/C7H6N2O3S/c8-4-1 -2-5-6(3-4)13(11,12)9-7(5 )10/h1-3H,8H2,(H,9,10); SSRKZHLPNHLAKM-UHFFFAOYSA-N |
O=C2c1ccc(cc1S(=O)(=O)N2)N; c1cc2c(cc1N) S(=O)(=O)NC2=O; Nc1ccc2C(=O)N[S](=O)(=O) c2c1 |
6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide |
| 41479 | SXU CHEMBL1852155 ZINC000072105121 |
1 | C31 H39 N3 O4 S2 | InChI=1S/C31H39N3O4S2/c1- 26-11-15-30(16-12-26)39(3 5,36)33-21-7-19-32(25-29- 9-5-4-6-10-29)20-8-22-34( 24-28(3)23-33)40(37,38)31 -17-13-27(2)14-18-31/h4-6 ,9-18H,3,7-8,19-25H2,1-2H 3; SRJIECKMPIRMJJ-UHFFFAOYSA-N |
Cc1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C) C2)[S](=O)(=O)c3ccc(C)cc3)Cc4ccccc4; Cc1 ccc(cc1)S(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S( =O)(=O)c1ccc(C)cc1)Cc1ccccc1; Cc1ccc(cc1 )S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O) c3ccc(cc3)C)Cc4ccccc4 |
9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane; Cyclotriazadisulfonamide; CADA |
| 41480 | SXV ZINC000058655520 |
1 | C15 H29 N2 O8 P S | InChI=1S/C15H29N2O8PS/c1- 11(18)5-8-27-9-7-16-12(19 )4-6-17-14(21)13(20)15(2, 3)10-25-26(22,23)24/h13,2 0H,4-10H2,1-3H3,(H,16,19) (H,17,21)(H2,22,23,24)/t1 3-/m1/s1; JWPNZQXQFVWDIM-CYBMUJFWSA-N |
CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C O[P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)[ C@H](C(C)(C)COP(=O)(O)O)O; O=C(NCCSCCC(= O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(= O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[ P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)C(C (C)(C)COP(=O)(O)O)O |
N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide |
| 41481 | SXX CHEMBL109341 DB08587 ZINC000000153654 |
15 | C11 H12 O5 | InChI=1S/C11H12O5/c1-15-8 -5-7(3-4-10(12)13)6-9(16- 2)11(8)14/h3-6,14H,1-2H3, (H,12,13)/b4-3+; PCMORTLOPMLEFB-ONEGZZNKSA-N |
COc1cc(cc(c1O)OC)C=CC(=O)O; COc1cc(cc(c1 O)OC)\C=C\C(=O)O; COc1cc(C=CC(O)=O)cc(OC )c1O; O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1; CO c1cc(\C=C\C(O)=O)cc(OC)c1O |
SINAPINATE |
| 41482 | SXZ | 1 | C19 H28 N6 O6 S | InChI=1S/C19H28N6O6S/c1-9 (2)5-12(26)24-10(19(29)30 )3-4-32-6-11-14(27)15(28) 18(31-11)25-8-23-13-16(20 )21-7-22-17(13)25/h7-11,1 4-15,18,27-28H,3-6H2,1-2H 3,(H,24,26)(H,29,30)(H2,2 0,21,22)/t10-,11+,14+,15+ ,18+/m0/s1; DHVHVJZUMVOUEH-MBRXSIFGSA-N |
CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O; C C(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[C H]1O)n2cnc3c(N)ncnc23)C(O)=O; CC(C)CC(=O )N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H] 1O)n2cnc3c(N)ncnc23)C(O)=O; O=C(O)C(CCSC C1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O) CC(C)C; CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2c nc3c2ncnc3N)O)O)C(=O)O |
(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid |
| 41483 | SY0 | 1 | C15 H21 N5 O3 | InChI=1S/C15H21N5O3/c1-5- 16-15(22)10(3)18-13(21)8- 20-7-12(6-17-20)14-9(2)19 -23-11(14)4/h6-7,10H,5,8H 2,1-4H3,(H,16,22)(H,18,21 )/t10-/m0/s1; UJPHDNXNLWIDIQ-JTQLQIEISA-N |
CCNC(=O)[CH](C)NC(=O)Cn1cc(cn1)c2c(C)onc 2C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c( C)onc2C; CCNC(=O)C(C)NC(=O)Cn1cc(cn1)c2c (noc2C)C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn 1)c2c(noc2C)C |
(2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide |
| 41484 | SY1 CHEMBL227954 DB08588 ZINC000006716417 |
8 | C21 H21 N5 O | InChI=1S/C21H21N5O/c22-12 -15-6-1-2-7-16(15)13-26-2 0(27)18-9-3-4-10-19(18)24 -21(26)25-11-5-8-17(23)14 -25/h1-4,6-7,9-10,17H,5,8 ,11,13-14,23H2/t17-/m1/s1; OYNURZXTLNNKAP-QGZVFWFLSA-N |
c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H ](C4)N)C#N; N#Cc1ccccc1CN2C(=O)c4c(N=C2N 3CCCC(N)C3)cccc4; c1ccc(c(c1)CN2C(=O)c3c cccc3N=C2N4CCCC(C4)N)C#N; N[C@@H]1CCCN(C 1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N; N[CH] 1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N |
2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE |
| 41485 | SY2 CHEMBL1236118 ZINC000263620236 |
6 | C24 H41 N5 O6 | InChI=1S/C24H41N5O6/c1-13 (2)16-10-11-18(30)25-12-8 -7-9-17(21(31)26-16)27-22 (32)19(14(3)4)28-24(35)29 -20(15(5)6)23(33)34/h10-1 1,13-17,19-20H,7-9,12H2,1 -6H3,(H,25,30)(H,26,31)(H ,27,32)(H,33,34)(H2,28,29 ,35)/t16-,17+,19+,20+/m1/ s1; AIMDTYKFJMYVNG-UMGGQSCQSA-N |
CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(= O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C; O =C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O) NCCCC1)C(C)C)C(C)C)C(C)C; CC(C)[C@H]1C=C C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C )C)NC(=O)N[C@@H](C(C)C)C(=O)O; CC(C)[C@@ H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[ C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C; CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C( C)C)NC(=O)NC(C(C)C)C(=O)O |
N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine; Syringolin B |
| 41486 | SY3 ZINC000003333419 |
1 | C13 H11 F N2 O | InChI=1S/C13H11FN2O/c1-9- 2-3-11(14)8-12(9)16-13(17 )10-4-6-15-7-5-10/h2-8H,1 H3,(H,16,17); CUFWRVYZYQAQCS-UHFFFAOYSA-N |
O=C(Nc1cc(F)ccc1C)c1ccncc1; Cc1ccc(F)cc1 NC(=O)c2ccncc2; Cc1ccc(cc1NC(=O)c2ccncc2 )F |
N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide |
| 41487 | SY4 CHEMBL4920863 ZINC000036743499 |
11 | C9 H12 F2 N2 O2 S | InChI=1S/C9H12F2N2O2S/c1- 2-3-16(14,15)13-9-5-8(12) 6(10)4-7(9)11/h4-5,13H,2- 3,12H2,1H3; KLZYLFPBFHWHBO-UHFFFAOYSA-N |
CCCS(=O)(=O)Nc1cc(c(cc1F)F)N; CCC[S](=O) (=O)Nc1cc(N)c(F)cc1F |
~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide |
| 41488 | SY5 CHEMBL3621799 ZINC000473123282 |
0 | C12 H27 N5 O4 | InChI=1S/C12H27N5O4/c1-17 (8-12(20)21)16-11(19)6-9( 14)5-10(18)7-15-4-2-3-13/ h9-10,15,18H,2-8,13-14H2, 1H3,(H,16,19)(H,20,21)/t9 -,10-/m1/s1; VBFFWDLIKBQABV-NXEZZACHSA-N |
CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N; CN(CC (=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N; C N(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN; CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCC CN |
2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid; N6-(3-aminopropyl)-negamycin |
| 41489 | SY6 CHEMBL5563061 |
1 | C20 H18 N6 O3 | InChI=1S/C20H18N6O3/c21-7 -13-2-1-12(8-22-13)9-24-2 0(29)18-19(28)15-3-4-17(2 5-16(15)10-23-18)26-6-5-1 4(27)11-26/h1-4,8,10,14,2 7-28H,5-6,9,11H2,(H,24,29 )/t14-/m1/s1; ROTOKWNRJPNVEV-CQSZACIVSA-N |
O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc 4ccc(nc4)C#N; O[C@@H]1CCN(C1)c2ccc3c(O)c (ncc3n2)C(=O)NCc4ccc(nc4)C#N; c1cc(ncc1C NC(=O)c2c(c3ccc(nc3cn2)N4CCC(C4)O)O)C#N; c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CC[C @H](C4)O)O)C#N |
N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide |
| 41490 | SY7 | 2 | C28 H30 N6 O4 | InChI=1S/C28H30N6O4/c1-35 -22-13-18(5-9-29-22)17-34 -27(20-7-11-31-24(15-20)3 7-3)26(19-6-10-30-23(14-1 9)36-2)33-28(34)21-8-12-3 2-25(16-21)38-4/h5-16,26- 28,33H,17H2,1-4H3/t26-,27 -,28-/m0/s1; ARYKHOLWXLNZJK-KCHLEUMXSA-N |
COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c 4ccnc(OC)c4)c5ccnc(OC)c5)ccn1; COc1cc(cc n1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccn c(c4)OC)c5ccnc(c5)OC; COc1cc(CN2[C@H](N[ C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5 ccnc(OC)c5)ccn1; COc1cc(ccn1)CN2C(C(NC2c 3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC |
2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine |
| 41491 | SY8 ZINC000034101527 |
6 | C5 H11 N O | InChI=1S/C5H11NO/c1-5(7)3 -2-4-6/h2-4,6H2,1H3; VTHKLCWOLNQWHB-UHFFFAOYSA-N |
CC(=O)CCCN | 5-azanylpentan-2-one |
| 41492 | SY9 CHEMBL227934 DB15954 ZINC000000119434 |
148 | C21 H22 N2 O2 | InChI=1S/C21H22N2O2/c24-1 8-10-16-19-13-9-17-21(6-7 -22(17)11-12(13)5-8-25-16 )14-3-1-2-4-15(14)23(18)2 0(19)21/h1-5,13,16-17,19- 20H,6-11H2/t13-,16-,17-,1 9-,20-,21+/m0/s1; QMGVPVSNSZLJIA-FVWCLLPLSA-N |
c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC =C6C5; c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[ C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C 6C5; O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C @@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67; O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[ CH]2[CH]5N1c7ccccc67 |
STRYCHNINE |
| 41493 | SYA ZINC000000403422 |
10 | C8 H5 F3 O3 | InChI=1S/C8H5F3O3/c1-14-7 -5(10)3(8(12)13)2-4(9)6(7 )11/h2H,1H3,(H,12,13); YVJHZWWMKFQKDC-UHFFFAOYSA-N |
COc1c(F)c(F)cc(C(O)=O)c1F; COc1c(c(cc(c1 F)F)C(=O)O)F |
2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid |
| 41494 | SYC CHEMBL1615245 ZINC000039275106 |
2 | C6 H8 N O3 P | InChI=1S/C6H8NO3P/c8-11(9 ,10)5-6-3-1-2-4-7-6/h1-4H ,5H2,(H2,8,9,10); WVWCWWLEFNGDBC-UHFFFAOYSA-N |
O[P](O)(=O)Cc1ccccn1; c1ccnc(c1)CP(=O)(O )O; O=P(O)(O)Cc1ncccc1 |
(pyridin-2-ylmethyl)phosphonic acid |
| 41495 | SYD CHEMBL1615246 ZINC000064744221 |
2 | C12 H12 N O3 P | InChI=1S/C12H12NO3P/c14-1 7(15,16)9-12-7-6-11(8-13- 12)10-4-2-1-3-5-10/h1-8H, 9H2,(H2,14,15,16); JTYLHYFDHHMHKD-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(nc2)CP(=O)(O)O; O[P](O)( =O)Cc1ccc(cn1)c2ccccc2; O=P(O)(O)Cc1ncc( cc1)c2ccccc2 |
[(5-phenylpyridin-2-yl)methyl]phosphonic acid |
| 41496 | SYE CHEMBL1615247 ZINC000064744223 |
2 | C10 H10 N O3 P | InChI=1S/C10H10NO3P/c12-1 5(13,14)7-9-6-5-8-3-1-2-4 -10(8)11-9/h1-6H,7H2,(H2, 12,13,14); SZCYKKWPKXABPU-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(n2)CP(=O)(O)O; O=P(O)(O)C c1nc2ccccc2cc1; O[P](O)(=O)Cc1ccc2ccccc2 n1 |
(quinolin-2-ylmethyl)phosphonic acid |
| 41497 | SYF | 1 | C44 H57 N7 O8 S | InChI=1S/C44H57N7O8S/c1-2 8-40(60-27-47-28)31-10-8- 30(9-11-31)23-46-42(55)36 -22-34(53)25-51(36)43(56) 41(44(3,4)5)49-39(54)14-1 6-57-17-18-58-19-20-59-37 -13-12-32(21-33(37)24-45- 29(2)52)35-26-50-15-6-7-3 8(50)48-35/h8-13,21,26-27 ,34,36,41,53H,6-7,14-20,2 2-25H2,1-5H3,(H,45,52)(H, 46,55)(H,49,54)/t34-,36+, 41-/m1/s1; DZVPJUGTNDKRRC-ZAZQKZRESA-N |
CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[C@H](C( =O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4 scnc4C)C(C)(C)C)c5cn6CCCc6n5; Cc1c(scn1) c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[ C@H](C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CN C(=O)C)c5cn6c(n5)CCC6)O; CC(=O)NCc1cc(cc c1OCCOCCOCCC(=O)N[CH](C(=O)N2C[CH](O)C[C H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5 cn6CCCc6n5; Cc1c(scn1)c2ccc(cc2)CNC(=O)C 3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4 ccc(cc4CNC(=O)C)c5cn6c(n5)CCC6)O |
(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 41498 | SYG ZINC000022142789 |
6 | C9 H13 N O | InChI=1S/C9H13NO/c1-2-8(1 0)7-5-3-4-6-9(7)11/h3-6,8 ,11H,2,10H2,1H3/t8-/m0/s1; SJYRIEHMQRIBEN-QMMMGPOBSA-N |
CC[C@H](N)c1ccccc1O; CC[C@@H](c1ccccc1O) N; CCC(c1ccccc1O)N; CC[CH](N)c1ccccc1O |
2-[(1~{S})-1-azanylpropyl]phenol |
| 41499 | SYH | 1 | C14 H16 N4 O | InChI=1S/C14H16N4O/c1-11- 6-8-17(9-7-11)14(19)10-18 -13-5-3-2-4-12(13)15-16-1 8/h2-5H,1,6-10H2; WYBCNWLSBYEMQV-UHFFFAOYSA-N |
C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23; C=C1CCN (CC1)C(=O)Cn2c3ccccc3nn2 |
2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one; 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethan-1-one; 2-(benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethanone |
| 41500 | SYI | 1 | C15 H19 F3 N8 O2 | InChI=1S/C15H19F3N8O2/c1- 5-26(6-2)14(28)24(3)10-8- 7-9(11(19-10)15(16,17)18) 12(27)20-13-21-22-23-25(1 3)4/h7-8H,5-6H2,1-4H3,(H, 20,21,23,27); ZOROPVFDDKADSY-UHFFFAOYSA-N |
CCN(CC)C(=O)N(C)c1ccc(c(n1)C(F)(F)F)C(=O )Nc2nnnn2C; CCN(CC)C(=O)N(C)c1ccc(C(=O)N c2nnnn2C)c(n1)C(F)(F)F |
6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide |
| 41501 | SYJ ZINC000000074622 |
4 | C11 H10 F N O3 S | InChI=1S/C11H10FNO3S/c12- 10-5-1-2-6-11(10)17(14,15 )13-8-9-4-3-7-16-9/h1-7,1 3H,8H2; PUDNUBFHZZXPAS-UHFFFAOYSA-N |
Fc1ccccc1[S](=O)(=O)NCc2occc2; c1ccc(c(c 1)F)S(=O)(=O)NCc2ccco2 |
2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide |
| 41502 | SYL | 1 | C17 H27 N O2 | InChI=1S/C17H27NO2/c1-18- 11-10-17(19)15-8-5-9-16(1 2-15)20-13-14-6-3-2-4-7-1 4/h5,8-9,12,14,17-19H,2-4 ,6-7,10-11,13H2,1H3/t17-/ m1/s1; ZUJMXLRQVDCTHJ-QGZVFWFLSA-N |
CNCC[C@H](c1cccc(c1)OCC2CCCCC2)O; CNCCC( O)c1cc(OCC2CCCCC2)ccc1; CNCC[C@@H](O)c1c ccc(OCC2CCCCC2)c1; CNCC[CH](O)c1cccc(OCC 2CCCCC2)c1; CNCCC(c1cccc(c1)OCC2CCCCC2)O |
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-3-(methylamino)propan-1-ol |
| 41503 | SYM DB03425 |
9 | C6 H10 N O4 | InChI=1S/C6H11NO4/c1-3(5( 8)9)2-4(7)6(10)11/h3-4H,2 ,7H2,1H3,(H,8,9)(H,10,11) /p-1/t3-,4+/m1/s1; KRKRAOXTGDJWNI-DMTCNVIQSA-M |
C[CH](C[CH](N)C([O-])=O)C(O)=O; [O-]C(=O )C(N)CC(C(=O)O)C; C[C@H](C[C@@H](C(=O)[O -])N)C(=O)O; C[C@H](C[C@H](N)C([O-])=O)C (O)=O; CC(CC(C(=O)[O-])N)C(=O)O |
2S,4R-4-METHYLGLUTAMATE |
| 41504 | SYN CHEMBL285235 ZINC000000968269 |
35 | C8 H8 | InChI=1S/C8H8/c1-2-8-6-4- 3-5-7-8/h2-7H,1H2; PPBRXRYQALVLMV-UHFFFAOYSA-N |
C=Cc1ccccc1; C=C\c1ccccc1 | ethenylbenzene; styrene |
| 41505 | SYO ZINC000058661297 |
1 | C19 H37 N2 O8 P S | InChI=1S/C19H37N2O8PS/c1- 4-5-6-7-15(22)9-12-31-13- 11-20-16(23)8-10-21-18(25 )17(24)19(2,3)14-29-30(26 ,27)28/h17,24H,4-14H2,1-3 H3,(H,20,23)(H,21,25)(H2, 26,27,28)/t17-/m1/s1; HGGHGTHSCOIYBB-QGZVFWFLSA-N |
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C( C)(C)CO[P](O)(O)=O; CCCCCC(=O)CCSCCNC(=O )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CCCCCC( =O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(= O)(O)O)O; CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[ CH](O)C(C)(C)CO[P](O)(O)=O; O=C(NCCSCCC( =O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
| 41506 | SYP ZINC000066166296 |
1 | C11 H19 N5 O S | InChI=1S/C11H19N5OS/c1-2- 11(17)14-4-3-12-9-7-10(13 -5-6-18)16-8-15-9/h7-8,18 H,2-6H2,1H3,(H,14,17)(H2, 12,13,15,16); MXLYIGOSAJROJY-UHFFFAOYSA-N |
CCC(=O)NCCNc1cc(NCCS)ncn1; O=C(NCCNc1ncn c(c1)NCCS)CC; CCC(=O)NCCNc1cc(ncn1)NCCS |
N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide |
| 41507 | SYQ ZINC000025773508 |
3 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-8-4 -3-5-11(13-8)12(15)14-9(2 )10-6-7-10/h3-5,9-10H,6-7 H2,1-2H3,(H,14,15)/t9-/m0 /s1; HZPLHNFJXLSHCY-VIFPVBQESA-N |
Cc1cccc(n1)C(=O)NC(C)C2CC2; C[C@H](NC(=O )c1cccc(C)n1)C2CC2; C[CH](NC(=O)c1cccc(C )n1)C2CC2; Cc1cccc(n1)C(=O)N[C@@H](C)C2C C2 |
(S)-N-(1-cyclopropylethyl)-6-methylpicolinamide; ~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide |
| 41508 | SYR CHEMBL1236122 DB08589 ZINC000000394334 |
2 | C10 H12 O5 | InChI=1S/C10H12O5/c1-13-7 -4-6(10(12)15-3)5-8(14-2) 9(7)11/h4-5,11H,1-3H3; ZMXJAEGJWHJMGX-UHFFFAOYSA-N |
O=C(OC)c1cc(OC)c(O)c(OC)c1; COC(=O)c1cc( OC)c(O)c(OC)c1; COc1cc(cc(c1O)OC)C(=O)OC |
SYRINGATE |
| 41509 | SYS | 0 | C5 H10 N2 O3 Se | InChI=1S/C5H10N2O3Se/c6-3 (5(9)10)1-11-2-4(7)8/h3H, 1-2,6H2,(H2,7,8)(H,9,10)/ t3-/m0/s1; PLYPJHVEADBROH-VKHMYHEASA-N |
O=C(O)C(N)C[Se]CC(=O)N; C(C(C(=O)O)N)[Se ]CC(=O)N; N[CH](C[Se]CC(N)=O)C(O)=O; C([ C@@H](C(=O)O)N)[Se]CC(=O)N; N[C@@H](C[Se ]CC(N)=O)C(O)=O |
3-[(2-amino-2-oxoethyl)selanyl]-L-alanine; L-(Se-carboxamidomethyl)selenocysteine |
| 41510 | SYT ZINC000255211716 |
1 | C20 H20 N O4 | InChI=1S/C20H20NO4/c1-21- 5-4-13-7-18-19(24-10-23-1 8)8-14(13)16(21)6-12-2-3- 17-20(15(12)9-21)25-11-22 -17/h2-3,7-8,16H,4-6,9-11 H2,1H3/q+1/t16-,21-/m0/s1; GBUUKFRQPCPYPW-KKSFZXQISA-N |
C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c 5)OCO6; C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1C c5ccc6OCOc6c5C2; C[N+]12CCc3cc4OCOc4cc3[ CH]1Cc5ccc6OCOc6c5C2; C[N+]12CCc3cc4c(cc 3C1Cc5ccc6c(c5C2)OCO6)OCO4; C[N@@+]12CCc 3cc4c(cc3[C@@H]1Cc5ccc6c(c5C2)OCO6)OCO4 |
(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium |
| 41511 | SYU | 2 | C13 H10 F6 N2 O S | InChI=1S/C13H10F6N2OS/c14 -12(15,16)8-2-1-7(10(3-8) 13(17,18)19)4-21-5-9(6-22 )20-11(21)23/h1-3,5,22H,4 ,6H2,(H,20,23); WXKONROFPLKHOA-UHFFFAOYSA-N |
c1cc(c(cc1C(F)(F)F)C(F)(F)F)CN2C=C(NC2=S )CO; OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F )C(=S)N1 |
3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione |
| 41512 | SYV ZINC000004418082 |
3 | C8 H8 N2 O2 | InChI=1S/C8H8N2O2/c1-10-6 -3-2-5(9)4-7(6)12-8(10)11 /h2-4H,9H2,1H3; FPNLXQSOWBNXCN-UHFFFAOYSA-N |
CN1c2ccc(cc2OC1=O)N; CN1C(=O)Oc2cc(N)ccc 12 |
6-azanyl-3-methyl-1,3-benzoxazol-2-one |
| 41513 | SYW | 11 | C22 H22 N4 O5 S | InChI=1S/C22H22N4O5S/c1-1 4-13-25(21(27)16-3-6-19-1 5(11-16)7-8-24(19)2)9-10- 26(14)32(29,30)17-4-5-18- 20(12-17)31-22(28)23-18/h 3-8,11-12,14H,9-10,13H2,1 -2H3,(H,23,28)/t14-/m1/s1; RNXDBFXSUVUJIV-CQSZACIVSA-N |
CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C (=O)c4ccc5c(c4)ccn5C; C[C@@H]1CN(CCN1S(= O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c 4)ccn5C; C[CH]1CN(CCN1[S](=O)(=O)c2ccc3N C(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4; C[C@@H ]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C( =O)c4ccc5n(C)ccc5c4 |
(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one; 6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one; TH7755 |
| 41514 | SYX ZINC000023379509 |
3 | C10 H18 N2 O2 | InChI=1S/C10H18N2O2/c1-11 -4-6-12(7-5-11)10(13)9-3- 2-8-14-9/h9H,2-8H2,1H3/t9 -/m1/s1; ZSHARPJAQXGCMB-SECBINFHSA-N |
CN1CCN(CC1)C(=O)[C@H]2CCCO2; CN1CCN(CC1) C(=O)C2CCCO2; O=C(N1CCN(C)CC1)C1CCCO1; C N1CCN(CC1)C(=O)[CH]2CCCO2 |
(4-methylpiperazin-1-yl)[(2R)-oxolan-2-yl]methanone |
| 41515 | SYY CHEMBL1288895 ZINC000000082427 |
1 | C12 H11 N O3 S2 | InChI=1S/C12H11NO3S2/c1-1 6-12(15)11-9(4-6-18-11)13 -10(14)7-8-3-2-5-17-8/h2- 6H,7H2,1H3,(H,13,14); CXOCENPNQSXLGZ-UHFFFAOYSA-N |
COC(=O)c1c(ccs1)NC(=O)Cc2cccs2; COC(=O)c 1sccc1NC(=O)Cc2sccc2; O=C(Nc1c(scc1)C(=O )OC)Cc2sccc2 |
methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate |
| 41516 | SYZ | 1 | C13 H14 N2 O3 S | InChI=1S/C13H14N2O3S/c1-9 -3-2-4-10(7-9)12(17)14-5- 6-15-11(16)8-19-13(15)18/ h2-4,7H,5-6,8H2,1H3,(H,14 ,17); LNKJOLQQLIVVPE-UHFFFAOYSA-N |
Cc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O | N-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide; ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-methyl-benzamide |
| 41517 | SZ0 ZINC000098209430 |
0 | C21 H27 N3 O5 S | InChI=1S/C21H27N3O5S/c22- 18(12-15-4-2-1-3-5-15)20( 25)14-24-11-8-17(13-19(24 )21(26)27)30(28,29)16-6-9 -23-10-7-16/h1-7,9-10,17- 20,25H,8,11-14,22H2,(H,26 ,27)/t17-,18+,19+,20-/m1/ s1; BRDCMHZQQAMYPV-FUMNGEBKSA-N |
N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C @H]2C(O)=O)[S](=O)(=O)c3ccncc3; c1ccc(cc 1)CC(C(CN2CCC(CC2C(=O)O)S(=O)(=O)c3ccncc 3)O)N; c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C C[C@H](C[C@H]2C(=O)O)S(=O)(=O)c3ccncc3)O )N; N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[C H]2C(O)=O)[S](=O)(=O)c3ccncc3; O=C(O)C2N (CC(O)C(N)Cc1ccccc1)CCC(C2)S(=O)(=O)c3cc ncc3 |
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid |
| 41518 | SZ1 CHEMBL1171864 ZINC000003797742 |
3 | C7 H15 N | InChI=1S/C7H15N/c8-7-5-3- 1-2-4-6-7/h7H,1-6,8H2; VXVVUHQULXCUPF-UHFFFAOYSA-N |
C1CCCC(CC1)N; NC1CCCCCC1 | cycloheptanamine |
| 41519 | SZ2 CHEMBL2069803 ZINC000000445989 |
2 | C13 H15 N3 O | InChI=1S/C13H15N3O/c1-2-4 -11(5-3-1)13-15-12(16-17- 13)10-6-8-14-9-7-10/h6-9, 11H,1-5H2; XXTHMVRJMJIERU-UHFFFAOYSA-N |
c1cnccc1c2nc(on2)C3CCCCC3; C1CCC(CC1)c2o nc(n2)c3ccncc3 |
5-cyclohexyl-3-(pyridin-4-yl)-1,2,4-oxadiazole; 5-cyclohexyl-3-pyridin-4-yl-1,2,4-oxadiazole |
| 41520 | SZ3 ZINC000100005118 |
1 | C6 H13 N O | InChI=1S/C6H13NO/c7-5-1-3 -6(8)4-2-5/h5-6,8H,1-4,7H 2/t5-,6-; IMLXLGZJLAOKJN-IZLXSQMJSA-N |
OC1CCC(N)CC1; N[C@@H]1CC[C@@H](O)CC1; C1 CC(CCC1N)O; N[CH]1CC[CH](O)CC1 |
trans-4-aminocyclohexanol |
| 41521 | SZ4 CHEMBL468622 ZINC000000388378 |
8 | C8 H11 N O | InChI=1S/C8H11NO/c1-10-8- 4-2-3-7(5-8)6-9/h2-5H,6,9 H2,1H3; GRRIMVWABNHKBX-UHFFFAOYSA-N |
COc1cccc(CN)c1; COc1cccc(c1)CN; O(c1cc(c cc1)CN)C |
1-(3-methoxyphenyl)methanamine |
| 41522 | SZ5 CHEMBL3289109 ZINC000008714038 |
2 | C15 H12 N2 O | InChI=1S/C15H12N2O/c1-10- 6-8-11(9-7-10)14-16-13-5- 3-2-4-12(13)15(18)17-14/h 2-9H,1H3,(H,16,17,18); UTEHUKGJDLVHIH-UHFFFAOYSA-N |
Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE |
| 41523 | SZ6 CHEMBL3727577 |
3 | C28 H23 Cl F2 N4 O4 | InChI=1S/C28H23ClF2N4O4/c 1-16-13-33-28(29)34-24(16 )19-6-8-20(9-7-19)35(27(3 9)22-11-10-21(36)12-23(22 )37)15-18-4-2-17(3-5-18)1 4-32-26(38)25(30)31/h2-13 ,25,36-37H,14-15H2,1H3,(H ,32,38); LCGNLQSOSJFLKR-UHFFFAOYSA-N |
Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc( cc2)CNC(=O)C(F)F)cc3)c(cn4)C; Cc1cnc(Cl) nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C (=O)c4ccc(O)cc4O; Cc1cnc(nc1c2ccc(cc2)N( Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O) O)Cl |
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide |
| 41524 | SZ7 ZINC000000438924 |
8 | C9 H10 N2 O S | InChI=1S/C9H10N2OS/c12-9( 7-3-4-7)11-10-6-8-2-1-5-1 3-8/h1-2,5-7H,3-4H2,(H,11 ,12)/b10-6+; WQCIBERJKZYXCC-UXBLZVDNSA-N |
O=C(NN=Cc1sccc1)C2CC2; O=C(N/N=C/c1sccc1 )C2CC2; c1cc(sc1)/C=N/NC(=O)C2CC2; c1cc( sc1)C=NNC(=O)C2CC2 |
~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide |
| 41525 | SZ8 ZINC000022026870 |
1 | C7 H14 N2 O2 | InChI=1S/C7H14N2O2/c1-9-4 -5(8)3-6(9)7(10)11-2/h5-6 H,3-4,8H2,1-2H3/t5-,6+/m1 /s1; WWDRZXVUQYMTLY-RITPCOANSA-N |
CN1CC(CC1C(=O)OC)N; CN1C[C@@H](C[C@H]1C( =O)OC)N; COC(=O)[C@@H]1C[C@@H](N)CN1C; C OC(=O)[CH]1C[CH](N)CN1C; O=C(OC)C1N(C)CC (N)C1 |
methyl (4R)-4-amino-1-methyl-L-prolinate |
| 41526 | SZ9 CHEMBL4554784 ZINC000000158519 |
1 | C7 H11 N O | InChI=1S/C7H11NO/c1-5-3-7 (4-8)6(2)9-5/h3H,4,8H2,1- 2H3; AGQXLVABIKZJJG-UHFFFAOYSA-N |
Cc1oc(C)c(CN)c1; Cc1cc(c(o1)C)CN; o1c(cc (c1C)CN)C |
1-(2,5-dimethylfuran-3-yl)methanamine |
| 41527 | SZA ZINC000036622743 |
6 | C12 H12 N2 O S | InChI=1S/C12H12N2OS/c15-1 2(10-3-6-13-7-4-10)14-8-5 -11-2-1-9-16-11/h1-4,6-7, 9H,5,8H2,(H,14,15); MBRRKSONRBUYSE-UHFFFAOYSA-N |
O=C(NCCc1sccc1)c2ccncc2; c1cc(sc1)CCNC(= O)c2ccncc2 |
~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide |
| 41528 | SZB CHEMBL387762 ZINC000005133132 |
15 | C4 H3 N O2 | InChI=1S/C4H3NO2/c6-3-1-2 -4(7)5-3/h1-2H,(H,5,6,7); PEEHTFAAVSWFBL-UHFFFAOYSA-N |
C1=CC(=O)NC1=O; O=C1NC(=O)C=C1 | succinimide; pyrrolidine-2,5-dione; pyrrole-2,5-dione; 2,5-pyrrolidinedione |
| 41529 | SZC ZINC000584905687 |
1 | C19 H18 F3 N3 O2 S | InChI=1S/C19H18F3N3O2S/c2 0-19(21,22)13-10-8-12(9-1 1-13)18-23-15-6-3-7-16(17 (15)24-18)28(26,27)25-14- 4-1-2-5-14/h3,6-11,14,25H ,1-2,4-5H2,(H,23,24); BCAADIRANQOVRJ-UHFFFAOYSA-N |
c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c 4ccc(cc4)C(F)(F)F; FC(F)(F)c1ccc(cc1)c2[ nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2 |
N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide |
| 41530 | SZD | 1 | C20 H13 F5 N2 O4 S | InChI=1S/C20H13F5N2O4S/c2 1-13-8-12(9-14(22)10-13)1 9(28)26-16-2-1-3-18(11-16 )32(29,30)27-15-4-6-17(7- 5-15)31-20(23,24)25/h1-11 ,27H,(H,26,28); VSBQYLPAMTYZNU-UHFFFAOYSA-N |
Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O )Nc3ccc(OC(F)(F)F)cc3; c1cc(cc(c1)S(=O)( =O)Nc2ccc(cc2)OC(F)(F)F)NC(=O)c3cc(cc(c3 )F)F |
3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide |
| 41531 | SZE ZINC000267774015 |
4 | C10 H12 F N3 O | InChI=1S/C10H12FN3O/c1-13 -5-6-14(7-9(13)15)10-8(11 )3-2-4-12-10/h2-4H,5-7H2, 1H3; LOFSFVFRUNIULW-UHFFFAOYSA-N |
CN1CCN(CC1=O)c2c(cccn2)F; CN1CCN(CC1=O)c 2ncccc2F; CN1CC[N@](CC1=O)c2c(cccn2)F |
4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one; 4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one |
| 41532 | SZF | 0 | C13 H16 N2 O3 | InChI=1S/C13H16N2O3/c1-14 -11(13(16)17)7-9-8-15(18- 2)12-6-4-3-5-10(9)12/h3-6 ,8,11,14H,7H2,1-2H3,(H,16 ,17)/t11-/m0/s1; WVNHXKXDYLJPPY-NSHDSACASA-N |
CN[CH](Cc1cn(OC)c2ccccc12)C(O)=O; CN[C@@ H](Cc1cn(c2c1cccc2)OC)C(=O)O; CNC(Cc1cn( c2c1cccc2)OC)C(=O)O; CN[C@@H](Cc1cn(OC)c 2ccccc12)C(O)=O; O=C(O)C(NC)Cc1cn(OC)c2c cccc21 |
1-methoxy-N-methyl-L-tryptophan |
| 41533 | SZG | 1 | C20 H13 Cl F4 N2 O4 S | InChI=1S/C20H13ClF4N2O4S/ c21-17-6-5-16(10-18(17)26 -19(28)11-7-12(22)9-13(23 )8-11)32(29,30)27-14-1-3- 15(4-2-14)31-20(24)25/h1- 10,20,27H,(H,26,28); NAGQOJQGBKEXGZ-UHFFFAOYSA-N |
FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O )c3cc(F)cc(F)c3)c2)cc1; c1cc(ccc1NS(=O)( =O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC (F)F |
~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide |
| 41534 | SZH | 2 | C13 H25 F3 N2 O9 P2 | InChI=1S/C13H25F3N2O9P2/c 1-9(6-7-26-29(23,24)27-28 (20,21)22)4-3-5-10(2)8-25 -12(19)11(18-17)13(14,15) 16/h6,10-11,18H,3-5,7-8,1 7H2,1-2H3,(H,23,24)(H2,20 ,21,22)/b9-6+/t10-,11?/m0 /s1; KFWDKULCUAWZLX-NPZMFMJXSA-N |
CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O) C(C(F)(F)F)NN; C[C@@H](CCC/C(=C/CO[P@@]( =O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN ; C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)= O)COC(=O)[CH](NN)C(F)(F)F; C[C@@H](CCCC( /C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C @H](NN)C(F)(F)F |
(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate |
| 41535 | SZI | 2 | C17 H14 B F6 N2 O3 S | InChI=1S/C17H14BF6N2O3S/c 19-16(20,21)11-6-5-10(12( 7-11)17(22,23)24)8-26-14- 4-2-1-3-13(14)25-15(26)30 -9-18(27,28)29/h1-7,27-29 H,8-9H2; KHOQXIARLAATHE-UHFFFAOYSA-N |
O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)( F)F)C(F)(F)F; B(CSc1nc2ccccc2n1Cc3ccc(cc 3C(F)(F)F)C(F)(F)F)(O)(O)O |
[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| 41536 | SZJ | 1 | C20 H14 F4 N2 O4 S | InChI=1S/C20H14F4N2O4S/c2 1-13-8-12(9-14(22)10-13)1 9(27)25-16-2-1-3-18(11-16 )31(28,29)26-15-4-6-17(7- 5-15)30-20(23)24/h1-11,20 ,26H,(H,25,27); RCXBNPJQQXMWGZ-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)F)NC (=O)c3cc(cc(c3)F)F; FC(F)Oc1ccc(N[S](=O) (=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1 |
~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide |
| 41537 | SZK CHEMBL1893032 ZINC000000513479 |
2 | C14 H15 N3 O | InChI=1S/C14H15N3O/c1-2-1 7-13-8-4-3-7-12(13)16-14( 17)15-10-11-6-5-9-18-11/h 3-9H,2,10H2,1H3,(H,15,16); XVKUMXLSEKBYCF-UHFFFAOYSA-N |
CCn1c(NCc2occc2)nc3ccccc13; CCn1c2ccccc2 nc1NCc3ccco3 |
(1-ethyl-1H-benzoimidazol-2-yl)-furan-2-ylmethyl-aminee; 1-ethyl-~{N}-(furan-2-ylmethyl)benzimidazol-2-amine |
| 41538 | SZL CHEMBL305107 ZINC000004692471 |
1 | C6 H6 N4 O | InChI=1S/C6H6N4O/c1-11-6- 4-5(8-2-7-4)9-3-10-6/h2-3 H,1H3,(H,7,8,9,10); GOILPRCCOREWQE-UHFFFAOYSA-N |
COc1ncnc2[nH]cnc12; COc1c2c([nH]cn2)ncn1 | 6-METHOXY-9H-PURINE |
| 41539 | SZN | 1 | C14 H16 N2 O3 | InChI=1S/C14H16N2O3/c1-10 -3-2-4-11(9-10)14(19)15-7 -8-16-12(17)5-6-13(16)18/ h2-4,9H,5-8H2,1H3,(H,15,1 9); YVZULSNTKFDGEM-UHFFFAOYSA-N |
Cc1cccc(c1)C(=O)NCCN2C(=O)CCC2=O | N-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide; ~{N}-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]-3-methyl-benzamide |
| 41540 | SZO | 1 | C22 H18 N2 O4 | InChI=1S/C22H18N2O4/c1-13 -15(21(27)20-17(25)8-5-9- 18(20)26)10-11-16-19(13)2 2(28)24(12-23-16)14-6-3-2 -4-7-14/h2-4,6-7,10-12,25 H,5,8-9H2,1H3; YZIDJGZJJXADLD-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C=N2)c3ccccc3)C(=O)C4= C(CCCC4=O)O; Cc1c(ccc2N=CN(C(=O)c12)c3cc ccc3)C(=O)C4=C(O)CCCC4=O |
5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
| 41541 | SZP | 1 | C20 H12 Cl F5 N2 O4 S | InChI=1S/C20H12ClF5N2O4S/ c21-17-6-5-16(10-18(17)27 -19(29)11-7-12(22)9-13(23 )8-11)33(30,31)28-14-1-3- 15(4-2-14)32-20(24,25)26/ h1-10,28H,(H,27,29); HMZYFFHZWUTOLH-UHFFFAOYSA-N |
c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc (cc(c3)F)F)Cl)OC(F)(F)F; Fc1cc(F)cc(c1)C (=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F) (F)F)cc3; N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(c c(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F |
N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide |
| 41542 | SZQ CHEMBL32969 ZINC000001621053 |
10 | C11 H12 O4 | InChI=1S/C11H12O4/c1-14-1 0-7-8(3-5-9(10)12)4-6-11( 13)15-2/h3-7,12H,1-2H3/b6 -4+; AUJXJFHANFIVKH-GQCTYLIASA-N |
COc1cc(ccc1O)C=CC(=O)OC; COc1cc(ccc1O)/C =C/C(=O)OC; COC(=O)C=Cc1ccc(O)c(OC)c1; C OC(=O)\C=C\c1ccc(O)c(OC)c1 |
Trans-methylferulate; methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate |
| 41543 | SZR | 0 | C5 H7 N O3 | InChI=1S/C5H7NO3/c6-3-1-2 -4(7)5(8)9/h4,7H,1-2H2,(H ,8,9)/t4-/m1/s1; UKXWUSDTTHLVST-SCSAIBSYSA-N |
C(CC(C(=O)O)O)C#N; O=C(O)C(O)CCC#N; O[CH ](CCC#N)C(O)=O; O[C@H](CCC#N)C(O)=O; C(C [C@H](C(=O)O)O)C#N |
(2R)-4-cyano-2-hydroxybutanoic acid |
| 41544 | SZS CHEMBL4749475 |
2 | C17 H22 O9 | InChI=1S/C17H22O9/c1-23-1 7-15(22)16(14(21)11(8-18) 25-17)26-13(20)7-12(19)24 -9-10-5-3-2-4-6-10/h2-6,1 1,14-18,21-22H,7-9H2,1H3/ t11-,14+,15-,16+,17-/m1/s 1; NMJLHFMLSWSVNI-GNXUOLQESA-N |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)C C(=O)OCc2ccccc2)[C@H]1O; CO[C@H]1[C@@H]( [C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OC c2ccccc2)O; CO[CH]1O[CH](CO)[CH](O)[CH]( OC(=O)CC(=O)OCc2ccccc2)[CH]1O; C1(C(O)C( C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC; C OC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc 2)O |
methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside |
| 41545 | SZU CHEMBL4596566 DB17692 |
2 | C21 H21 F N6 O2 | InChI=1S/C21H21FN6O2/c22- 14-4-3-9-24-17(14)12-25-2 1(29)18-13-30-20(28-18)8- 11-23-10-7-19-26-15-5-1-2 -6-16(15)27-19/h1-6,9,13, 23H,7-8,10-12H2,(H,25,29) (H,26,27); KNYVRFXIVWUGBZ-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)N Cc4c(cccn4)F; Fc1cccnc1CNC(=O)c2coc(CCNC Cc3[nH]c4ccccc4n3)n2 |
2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide |
| 41546 | SZV | 2 | C20 H14 N4 O5 | InChI=1S/C20H14N4O5/c25-1 5-4-2-1-3-13(15)17-18(24- 8-7-21-10-16(24)23-17)22- 11-5-6-12(19(26)27)14(9-1 1)20(28)29/h1-10,22,25H,( H,26,27)(H,28,29); XBODYKBLJPPTJV-UHFFFAOYSA-N |
c1ccc(c(c1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C( =O)O)C(=O)O)O; c2(c(n1c(cncc1)n2)Nc3ccc( c(C(O)=O)c3)C(O)=O)c4c(cccc4)O; OC(=O)c1 ccc(Nc2n3ccncc3nc2c4ccccc4O)cc1C(O)=O |
4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid |
| 41547 | SZW CHEMBL5081917 |
1 | C19 H21 Cl N6 | InChI=1S/C19H21ClN6/c1-25 (14-4-2-8-26(11-14)9-3-7- 21)19-17-15-6-5-13(20)10- 16(15)24-18(17)22-12-23-1 9/h5-6,10,12,14H,2-4,8-9, 11H2,1H3,(H,22,23,24)/t14 -/m0/s1; DLORPOXOKVMFDB-AWEZNQCLSA-N |
CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN (C4)CCC#N; CN([C@H]1CCCN(CCC#N)C1)c2ncnc 3[nH]c4cc(Cl)ccc4c23; CN(c1c2c3ccc(cc3[n H]c2ncn1)Cl)C4CCCN(C4)CCC#N; CN([CH]1CCC N(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23 |
3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile |
| 41548 | SZX ZINC000032912547 |
2 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c13-1 0(8-7-14-5-6-15-8)12-9-3- 1-2-4-11-9/h1-4,8H,5-7H2, (H,11,12,13)/t8-/m1/s1; MYQOETKNJQIOKN-MRVPVSSYSA-N |
c1ccnc(c1)NC(=O)[C@H]2COCCO2; O=C(Nc1ccc cn1)[C@H]2COCCO2; O=C(Nc1ccccn1)C1COCCO1 ; c1ccnc(c1)NC(=O)C2COCCO2; O=C(Nc1ccccn 1)[CH]2COCCO2 |
(2R)-N-(pyridin-2-yl)-1,4-dioxane-2-carboxamide |
| 41549 | SZY ZINC000022200301 |
8 | C8 H10 N2 O | InChI=1S/C8H10N2O/c1-6-3- 4-9-5-8(6)10-7(2)11/h3-5H ,1-2H3,(H,10,11); WRPYDRDMRXJIJA-UHFFFAOYSA-N |
CC(=O)Nc1cnccc1C; c1(ccncc1NC(C)=O)C; Cc 1ccncc1NC(=O)C |
N-(4-methylpyridin-3-yl)acetamide |
| 41550 | SZZ ZINC000013527691 |
1 | C10 H17 N O9 S2 | InChI=1S/C10H17NO9S2/c1-2 -3-6(11-20-22(16,17)18)21 -10-9(15)8(14)7(13)5(4-12 )19-10/h2,5,7-10,12-15H,1 ,3-4H2,(H,16,17,18)/b11-6 +/t5-,7-,8+,9-,10+/m1/s1; PHZOWSSBXJXFOR-PTGZALFTSA-N |
C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O )O; OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)( =O)=O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1 O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH ](O)[CH]1O; C=CC/C(=N\OS(=O)(=O)O)/S[C@H ]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Sinigrin |
| 41551 | T CHEMBL394429 DB01643 |
0 | C10 H15 N2 O8 P | InChI=1/C10H15N2O8P/c1-5- 3-12(10(15)11-9(5)14)8-2- 6(13)7(20-8)4-19-21(16,17 )18/h3,6-8,13H,2,4H2,1H3, (H,11,14,15)(H2,16,17,18) /t6-,7+,8+/m0/s1/f/h11,16 -17H; GYOZYWVXFNDGLU-IUUZYFMUDD |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O 2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O 2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H] 2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN( [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2 )COP(=O)(O)O |
THYMIDINE-5'-MONOPHOSPHATE |
| 41552 | T00 ZINC000034191742 |
0 | C19 H24 N2 O3 | InChI=1S/C19H24N2O3/c20-1 6(11-14-7-3-1-4-8-14)18(2 2)13-21-17(19(23)24)12-15 -9-5-2-6-10-15/h1-10,16-1 8,21-22H,11-13,20H2,(H,23 ,24)/t16-,17-,18+/m0/s1; CZBXMSVQJQIYRS-OKZBNKHCSA-N |
N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2cc ccc2)C(O)=O; c1ccc(cc1)CC(C(CNC(Cc2ccccc 2)C(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@@H](C N[C@@H](Cc2ccccc2)C(=O)O)O)N; N[CH](Cc1c cccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O; O= C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2 |
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine |
| 41553 | T01 ZINC000043208703 |
1 | C20 H25 F N3 O13 P | InChI=1S/C20H25FN3O13P/c2 1-11-3-1-10(2-4-11)17(28) 23-12(18(29)30)5-7-15(25) 22-14(20(33)34)9-37-38(35 ,36)24-13(19(31)32)6-8-16 (26)27/h1-4,12-14H,5-9H2, (H,22,25)(H,23,28)(H,26,2 7)(H,29,30)(H,31,32)(H,33 ,34)(H2,24,35,36)/t12-,13 -,14-/m0/s1; MVGKQICKXWWQHS-IHRRRGAJSA-N |
c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CC C(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F; c1cc(cc c1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[ C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F; OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC [CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O )=O; OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC (=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O )=O)C(O)=O; O=C(c1ccc(F)cc1)NC(C(=O)O)CC C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(= O)O |
N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| 41554 | T02 CHEMBL4454999 |
1 | C17 H16 Cl N3 O2 | InChI=1S/C17H16ClN3O2/c1- 9(2)15-14-13(17(22)23)8-1 0(3)19-16(14)21(20-15)12- 6-4-11(18)5-7-12/h4-9H,1- 3H3,(H,22,23); LRMOBVZLNQXLBI-UHFFFAOYSA-N |
Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(= O)O; CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C( O)=O)c13 |
1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 41555 | T03 CHEMBL568826 ZINC000000507843 |
1 | C9 H8 F N3 S | InChI=1S/C9H8FN3S/c10-8-3 -1-7(2-4-8)5-14-9-11-6-12 -13-9/h1-4,6H,5H2,(H,11,1 2,13); XLRSDRUBTQOPEY-UHFFFAOYSA-N |
Fc1ccc(CSc2[nH]cnn2)cc1; c1cc(ccc1CSc2[n H]cnn2)F |
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole |
| 41556 | T04 CHEMBL1738901 ZINC000066166297 |
1 | C23 H20 F N3 O6 S2 | InChI=1S/C23H20FN3O6S2/c2 4-16-6-3-13(9-15(16)20(30 )26-17(22(32)33)7-8-19(28 )29)11-25-14-4-1-12(2-5-1 4)10-18-21(31)27-23(34)35 -18/h1-6,9-10,17,25H,7-8, 11H2,(H,26,30)(H,28,29)(H ,32,33)(H,27,31,34)/b18-1 0-/t17-/m1/s1; NEGUDZMAJDITEM-RMFUMNGISA-N |
c1cc(ccc1\C=C/2\C(=O)NC(=S)S2)NCc3ccc(c( c3)C(=O)NC(CCC(=O)O)C(=O)O)F; OC(=O)CC[C H](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3= O)ccc1F)C(O)=O; OC(=O)CC[C@@H](NC(=O)c1c c(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)ccc1F)C( O)=O; c1cc(ccc1C=C2C(=O)NC(=S)S2)NCc3ccc (c(c3)C(=O)NC(CCC(=O)O)C(=O)O)F |
2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid |
| 41557 | T05 CHEMBL2331741 ZINC000095590855 |
2 | C24 H25 N3 O7 S | InChI=1S/C24H25N3O7S/c1-1 5-5-3-7-18(11-15)34-21-12 -19(8-9-20(21)23(29)30)35 (32,33)26-10-4-6-17(14-26 )27-13-16(2)22(28)25-24(2 7)31/h3,5,7-9,11-13,17H,4 ,6,10,14H2,1-2H3,(H,29,30 )(H,25,28,31)/t17-/m0/s1; HYOKWKXYBOKTDO-KRWDZBQOSA-N |
Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3C CC[C@@H](C3)N4C=C(C(=O)NC4=O)C; Cc1cccc( Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3 )N4C=C(C)C(=O)NC4=O)c1; Cc1cccc(c1)Oc2cc (ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(= O)NC4=O)C; O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C (=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4; Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CC C[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1 |
4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid |
| 41558 | T06 CHEMBL4440299 |
1 | C20 H22 F N3 O2 | InChI=1S/C20H22FN3O2/c1-4 -12(5-2)18-17-16(20(25)26 )11-14(6-3)22-19(17)24(23 -18)15-9-7-13(21)8-10-15/ h7-12H,4-6H2,1-3H3,(H,25, 26); IJUSQKANLCHLHY-UHFFFAOYSA-N |
CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)= O)c13; CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C( CC)CC)C(=O)O |
6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| 41559 | T07 CHEMBL569750 ZINC000018177992 |
1 | C9 H8 Cl2 N4 S | InChI=1S/C9H8Cl2N4S/c10-6 -2-1-5(7(11)3-6)4-16-9-13 -8(12)14-15-9/h1-3H,4H2,( H3,12,13,14,15); ZOVIHJUPKVOGKF-UHFFFAOYSA-N |
Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1; c1cc(c(cc 1Cl)Cl)CSc2[nH]c(nn2)N; Clc1ccc(c(Cl)c1) CSc2nnc(N)n2 |
5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine |
| 41560 | T08 ZINC000095921084 |
1 | C26 H38 O5 | InChI=1S/C26H38O5/c1-17-1 2-19(8-10-22(17)30-15-21( 28)14-27)26(6,7)20-9-11-2 3(18(2)13-20)31-16-24(29) 25(3,4)5/h8-13,21,24,27-2 9H,14-16H2,1-7H3/t21-,24- /m0/s1; QOQDEYISGNGHKZ-URXFXBBRSA-N |
Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2 )C)OC[C@@H](C(C)(C)C)O; Cc1cc(ccc1OC[C@@ H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C) c(C)c2; Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc( c(c2)C)OCC(C(C)(C)C)O; Cc1cc(ccc1OC[CH]( O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C) c2; O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C) c(c2)C)(C)C)CC(O)CO |
(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol |
| 41561 | T09 | 0 | C9 H19 N O2 | InChI=1S/C9H19NO2/c1-3-4- 5-7(2)6-8(10)9(11)12/h7-8 H,3-6,10H2,1-2H3,(H,11,12 )/t7-,8+/m1/s1; YPMMOCARISFQBS-SFYZADRCSA-N |
CCCC[C@@H](C)C[C@@H](C(=O)O)N; CCCCC(C)C C(C(=O)O)N; NC(CC(C)CCCC)C(=O)O; CCCC[C@ @H](C)C[C@H](N)C(O)=O; CCCC[CH](C)C[CH]( N)C(O)=O |
(2S,4R)-2-amino-4-methyloctanoic acid |
| 41562 | T0A ZINC000017324969 |
0 | C7 H10 N4 O | InChI=1S/C7H10N4O/c8-7-10 -5-4(6(12)11-7)2-1-3-9-5/ h1-3H2,(H4,8,9,10,11,12); PRQFDDYAWVNJMM-UHFFFAOYSA-N |
NC1=NC2=C(CCCN2)C(=O)N1; C1CC2=C(NC1)N=C (NC2=O)N |
5-deazatetrahydropterin |
| 41563 | T0B CHEMBL423294 ZINC000002385764 |
2 | C23 H27 N5 O4 | InChI=1S/C23H27N5O4/c1-30 -19-12-14-15(13-20(19)31- 2)25-23(26-21(14)24)28-10 -9-27(16-6-3-4-7-17(16)28 )22(29)18-8-5-11-32-18/h5 ,8,11-13,16-17H,3-4,6-7,9 -10H2,1-2H3,(H2,24,25,26) /t16-,17+/m0/s1; XBRXTUGRUXGBPX-DLBZAZTESA-N |
COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[ C@@H]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc( nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccc o5; COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CC CC[CH]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc (nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5 |
[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
| 41564 | T0C | 1 | C27 H20 O4 | InChI=1S/C27H20O4/c28-25- 24(19-8-2-1-3-9-19)26(31- 27(25)29)20-13-15-22(16-1 4-20)30-17-21-11-6-10-18- 7-4-5-12-23(18)21/h1-16,2 6,28H,17H2/t26-/m1/s1; TUGRJQUAOWPYSJ-AREMUKBSSA-N |
c1ccc(cc1)C2=C(C(=O)O[C@@H]2c3ccc(cc3)OC c4cccc5c4cccc5)O; OC1=C([C@H](OC1=O)c2cc c(OCc3cccc4ccccc34)cc2)c5ccccc5; OC1=C([ CH](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5c cccc5; c1ccc(cc1)C2=C(C(=O)OC2c3ccc(cc3) OCc4cccc5c4cccc5)O |
(2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{H}-furan-5-one |
| 41565 | T0D | 4 | C26 H38 Cl N3 O9 S | InChI=1S/C26H38ClN3O9S/c1 -15(2)11-20(30-25(34)38-1 4-26(4,5)18-7-6-8-19(27)1 3-18)23(33)29-21(12-17-9- 10-28-22(17)32)24(39-16(3 )31)40(35,36)37/h6-8,13,1 5,17,20-21,24H,9-12,14H2, 1-5H3,(H,28,32)(H,29,33)( H,30,34)(H,35,36,37)/t17- ,20-,21-,24+/m0/s1; VMQGICNJRCGQME-COFNMNJVSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(= O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl; CC( C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O )N[CH](C[CH]2CCNC2=O)[CH](OC(C)=O)[S](O) (=O)=O; CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C) =O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2 )Cl; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C CNC1=O)[C@H](OC(=O)C)S(=O)(=O)O)NC(=O)OC C(C)(C)c2cccc(c2)Cl; CC(C)C[C@H](NC(=O)O CC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H ]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O |
(2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide |
| 41566 | T0E CHEMBL4090144 |
1 | C24 H25 F N4 O4 | InChI=1S/C24H25FN4O4/c25- 21-3-1-15(9-20(21)24(30)2 7-12-17-5-8-28-29-17)19-6 -7-26-11-16(19)13-31-18-2 -4-22-23(10-18)33-14-32-2 2/h1-5,8-10,16,19,26H,6-7 ,11-14H2,(H,27,30)(H,28,2 9)/t16-,19-/m0/s1; XQUKEAYUAYTIBV-LPHOPBHVSA-N |
c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O )NCc5ccn[nH]5)F; Fc1ccc(cc1C(=O)NCc2[nH] ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4; c1cc (c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4 )C(=O)NCc5ccn[nH]5)F; O=C(NCc1ccnn1)c2c( F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5; Fc1c cc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H] 3COc4ccc5OCOc5c4 |
5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide |
| 41567 | T0F | 1 | C24 H20 Cl F2 N5 O | InChI=1S/C24H20ClF2N5O/c1 -31-22(33)18-12-32(21-16( 6-4-10-29-21)15-5-2-3-7-1 9(15)25)13-24(18,30-23(31 )28)17-11-14(26)8-9-20(17 )27/h2-11,18H,12-13H2,1H3 ,(H2,28,30)/t18-,24+/m0/s 1; FCCKGIKLSVNPII-MHECFPHRSA-N |
CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c( cccn4)c5ccccc5Cl; [H]/N=C/1\N[C@]2(CN(C[ C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc( ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c 3ncccc3c4ccccc4Cl)c5cc(F)ccc5F; Clc1cccc c1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc (F)ccc1F; CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3 ncccc3c4ccccc4Cl)c5cc(F)ccc5F |
(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
| 41568 | T0H | 1 | C27 H40 O3 | InChI=1S/C27H40O3/c1-19-2 1(17-23(28)18-25(19)29)12 -11-20-9-8-16-27(4)22(13- 14-24(20)27)10-6-5-7-15-2 6(2,3)30/h6,11-12,23-25,2 8-30H,1,5,7-9,13-18H2,2-4 H3/b20-11+,21-12-/t10?,23 -,24+,25+,27-/m1/s1; ZUEJBGWNHJHNIO-PIOXGFLRSA-N |
CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2=C=C CCCC(C)(C)O; CC(C)(O)CCC[CH]=[C]=[C]1CC[ CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3 =C; CC(C)(O)CCC[CH]=[C@@]=[C]1CC[C@H]2C( /CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C 3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H ](C3=C)O)O)/[C@@H]1CCC2=C=CCCCC(C)(C)O |
(1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol; (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 41569 | T0I ZINC000066166428 |
0 | C12 H13 N3 O4 | InChI=1S/C12H13N3O4/c13-8 (12(18)19)3-7-4-9(11(17)5 -10(7)16)15-2-1-14-6-15/h 1-2,4-6,8,16-17H,3,13H2,( H,18,19)/t8-/m0/s1; DUYCPVVOPMGSFC-QMMMGPOBSA-N |
N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O; c1c n(cn1)c2cc(c(cc2O)O)CC(C(=O)O)N; c1cn(cn 1)c2cc(c(cc2O)O)C[C@@H](C(=O)O)N; N[C@@H ](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O |
(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid |
| 41570 | T0J CHEMBL1569611 ZINC000000249866 |
2 | C13 H17 N3 O2 | InChI=1S/C13H17N3O2/c14-1 2(17)10-6-8-16(9-7-10)13( 18)15-11-4-2-1-3-5-11/h1- 5,10H,6-9H2,(H2,14,17)(H, 15,18); OSBGPHZLIBZPGJ-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N; NC(=O) C1CCN(CC1)C(=O)Nc2ccccc2; C(N1CCC(C(N)=O )CC1)(Nc2ccccc2)=O |
N~1~-phenylpiperidine-1,4-dicarboxamide |
| 41571 | T0K | 1 | C33 H36 N4 O2 S | InChI=1S/C33H36N4O2S/c38- 32(16-15-28-13-7-18-34-23 -28)37-30(21-26-9-3-1-4-1 0-26)25-40-31(22-27-11-5- 2-6-12-27)33(39)36-20-17- 29-14-8-19-35-24-29/h1-14 ,18-19,23-24,30-31H,15-17 ,20-22,25H2,(H,36,39)(H,3 7,38)/t30-,31-/m0/s1; POMNLMWVULGBRT-CONSDPRKSA-N |
c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3ccc nc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[C @H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3) Cc4ccccc4; O=C(CCc1cccnc1)NC(Cc1ccccc1)C SC(Cc1ccccc1)C(=O)NCCc1cccnc1; c1ccc(cc1 )C[C@@H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cc cnc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[ CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc 4ccccc4 |
(2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide |
| 41572 | T0L CHEMBL5596300 |
1 | C16 H9 Cl N2 O2 | InChI=1S/C16H9ClN2O2/c17- 14-2-1-9(5-11(14)8-18)13- 6-10(16(20)21)7-15-12(13) 3-4-19-15/h1-7,19H,(H,20, 21); LOEVXPKFXLHBHC-UHFFFAOYSA-N |
OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C# N; c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C# N)Cl |
4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid |
| 41573 | T0M DB02731 |
0 | C9 H10 Hg O2 S | InChI=1S/C7H6O2S.C2H5.Hg/ c8-7(9)5-3-1-2-4-6(5)10;1 -2;/h1-4,10H,(H,8,9);1H2, 2H3;/q;;+1/p-1; HXQVQGWHFRNKMS-UHFFFAOYSA-M |
O=C(O)c1ccccc1S[Hg]CC; CC[Hg]Sc1ccccc1C( O)=O; CC[Hg]Sc1ccccc1C(=O)O |
Thiomersal |
| 41574 | T0N | 0 | C15 H26 N5 O7 P | InChI=1S/C15H26N5O7P/c1-9 -7-20(15(23)16-13(9)22)12 -6-10(21)11(27-12)8-26-28 (24,25)17-14-18(2)4-5-19( 14)3/h7,10-12,14,21H,4-6, 8H2,1-3H3,(H,16,22,23)(H2 ,17,24,25)/t10-,11+,12+/m 0/s1; NZONXHNEUWVHKC-QJPTWQEYSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O; CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P]( O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C (=O)NC3=O |
~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid; phosphoryl thymidine moiety, Rp-diastereomer |
| 41575 | T0O CHEMBL5427828 ZINC000004771902 |
3 | C3 H3 Cl N2 | InChI=1S/C3H3ClN2/c4-3-1- 5-2-6-3/h1-2H,(H,5,6); BQRBAXFOPZRMCU-UHFFFAOYSA-N |
c1c([nH]cn1)Cl; Clc1[nH]cnc1; Clc1cnc[NH ]1 |
5-chloro-1H-imidazole |
| 41576 | T0P | 0 | C18 H20 F N5 O8 P | InChI=1S/C18H20FN5O8P/c19 -12-14(26)11(7-31-33(28,2 9)30)32-17(12)24-8-23(6-1 0(25)9-4-2-1-3-5-9)13-15( 24)21-18(20)22-16(13)27/h 1-5,8,11-12,14,17,26H,6-7 H2,(H2,28,29,30)(H3,20,21 ,22,27)/t11-,12+,14-,17-/ m1/s1; RRUAIQFWCYLDFU-DMVWFOPNSA-N |
c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3 )N)C4C(C(C(O4)COP(=O)(O)O)O)F; c1ccc(cc1 )C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)[C@H]4 [C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F; N C1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C @H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O )N1; NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH] 4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O) N1 |
[(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 41577 | T0Q | 0 | C15 H26 N5 O7 P | InChI=1S/C15H26N5O7P/c1-9 -7-20(15(23)16-13(9)22)12 -6-10(21)11(27-12)8-26-28 (24,25)17-14-18(2)4-5-19( 14)3/h7,10-12,14,21H,4-6, 8H2,1-3H3,(H,16,22,23)(H2 ,17,24,25)/t10-,11+,12+/m 0/s1; NZONXHNEUWVHKC-QJPTWQEYSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O; CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P]( O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C (=O)NC3=O |
~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid; phosphoryl thymidine moiety, Sp-diastereomer |
| 41578 | T0R CHEMBL1655 DB00539 ZINC000012404516 |
2 | C26 H28 Cl N O | InChI=1S/C26H28ClNO/c1-28 (2)19-20-29-24-15-13-23(1 4-16-24)26(22-11-7-4-8-12 -22)25(17-18-27)21-9-5-3- 6-10-21/h3-16H,17-20H2,1- 2H3/b26-25-; XFCLJVABOIYOMF-QPLCGJKRSA-N |
CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2) /c3ccccc3; c3cc(C(=C(/CCCl)c1ccccc1)/c2c cccc2)ccc3OCCN(C)C; CN(C)CCOc1ccc(cc1)C( =C(CCCl)c2ccccc2)c3ccccc3; CN(C)CCOc1ccc (cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3 |
Toremifene |
| 41579 | T0S CHEMBL72962 ZINC000001655993 |
2 | C9 H12 N2 O3 S | InChI=1S/C9H12N2O3S/c1-7( 12)11-6-8-2-4-9(5-3-8)15( 10,13)14/h2-5H,6H2,1H3,(H ,11,12)(H2,10,13,14); AHQONKCJXWTTOW-UHFFFAOYSA-N |
CC(=O)NCc1ccc(cc1)S(=O)(=O)N; CC(=O)NCc1 ccc(cc1)[S](N)(=O)=O; c1c(ccc(CNC(C)=O)c 1)S(N)(=O)=O |
N-[(4-sulfamoylphenyl)methyl]acetamide |
| 41580 | T0T ZINC000263620779 |
0 | C19 H22 N O6 P | InChI=1S/C19H22NO6P/c20-1 6-4-2-1-3-14(16)8-5-13-6- 9-15(10-7-13)18-11-17(21) 19(26-18)12-25-27(22,23)2 4/h1-10,17-19,21H,11-12,2 0H2,(H2,22,23,24)/b8-5+/t 17-,18+,19+/m0/s1; NAVOUHWZGHPJBG-YOKLGZCWSA-N |
Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH]( CO[P](O)(O)=O)O3; O=P(O)(OCC3OC(c2ccc(\C =C\c1ccccc1N)cc2)CC3O)O; Nc1ccccc1/C=C/c 2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)( O)=O)O3; c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H] 3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; c1ccc (c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O )O)N |
(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol |
| 41581 | T0U CHEMBL138061 ZINC000000136152 |
2 | C13 H12 O2 | InChI=1S/C13H12O2/c14-12- 5-1-10(2-6-12)9-11-3-7-13 (15)8-4-11/h1-8,14-15H,9H 2; PXKLMJQFEQBVLD-UHFFFAOYSA-N |
Oc1ccc(Cc2ccc(O)cc2)cc1; c1cc(ccc1Cc2ccc (cc2)O)O |
4,4'-methylenediphenol; Bisphenol F |
| 41582 | T0V ZINC000000268556 |
2 | C12 H12 F N O | InChI=1S/C12H12FNO/c13-11 -4-1-3-10(7-11)8-14-9-12- 5-2-6-15-12/h1-7,14H,8-9H 2; AFHNQIFVWMDQAM-UHFFFAOYSA-N |
c2(CNCc1cc(F)ccc1)occc2; Fc1cccc(CNCc2oc cc2)c1; c1cc(cc(c1)F)CNCc2ccco2 |
1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine |
| 41583 | T0W | 1 | C15 H16 N4 O2 | InChI=1S/C15H16N4O2/c1-2- 18(9-12-7-8-21-11-12)15(2 0)10-19-14-6-4-3-5-13(14) 16-17-19/h3-8,11H,2,9-10H 2,1H3; IKYIQYHISJXELQ-UHFFFAOYSA-N |
CCN(Cc1ccoc1)C(=O)Cn2c3ccccc3nn2; CCN(Cc 1cocc1)C(=O)Cn2nnc3ccccc23 |
2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide; 2-(1H-1,2,3-benzotriazol-1-yl)-N-ethyl-N-[(furan-3-yl)methyl]acetamide |
| 41584 | T0X CHEMBL5597168 |
1 | C17 H11 Cl N2 O2 | InChI=1S/C17H11ClN2O2/c1- 9-13(17(21)22)7-14(12-4-5 -20-16(9)12)10-2-3-15(18) 11(6-10)8-19/h2-7,20H,1H3 ,(H,21,22); WKRMVDGCONSBRA-UHFFFAOYSA-N |
Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C( =O)O; Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl) c(c3)C#N |
4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid |
| 41585 | T0Y ZINC000000200753 |
7 | C10 H15 N O S | InChI=1S/C10H15NOS/c12-10 -1-4-11(5-2-10)7-9-3-6-13 -8-9/h3,6,8,10,12H,1-2,4- 5,7H2; JQJVNJKLFUBEBG-UHFFFAOYSA-N |
OC1CCN(CC1)Cc2cscc2; C1CN(CCC1O)Cc2cscc2 ; c1cscc1CN2CCC(CC2)O |
1-[(thiophen-3-yl)methyl]piperidin-4-ol |
| 41586 | T10 CHEMBL261723 DB01871 ZINC000012501255 |
1 | C27 H28 N2 O5 | InChI=1S/C27H28N2O5/c30-1 8-25(31)23(16-20-10-4-1-5 -11-20)28-26(32)24(17-21- 12-6-2-7-13-21)29-27(33)3 4-19-22-14-8-3-9-15-22/h1 -15,23-24,30H,16-19H2,(H, 28,32)(H,29,33)/t23-,24-/ m0/s1; OACUXIVGLLCILS-ZEQRLZLVSA-N |
c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc 2ccccc2)NC(=O)OCc3ccccc3; O=C(CO)C(NC(=O )C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3; OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc cc2)NC(=O)OCc3ccccc3; c1ccc(cc1)CC(C(=O) CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3; O CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc cc2)NC(=O)OCc3ccccc3 |
[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER |
| 41587 | T11 ZINC000024981807 |
1 | C11 H12 F3 N3 O2 | InChI=1S/C11H12F3N3O2/c12 -11(13,14)10(16-17-10)7-3 -1-6(2-4-7)5-8(15)9(18)19 /h1-4,8,16-17H,5,15H2,(H, 18,19)/t8-/m0/s1; XCRAOXMHVJUSSJ-QMMMGPOBSA-N |
c1cc(ccc1C[C@@H](C(=O)O)N)C2(NN2)C(F)(F) F; N[CH](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O) =O; N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C (O)=O; c1cc(ccc1CC(C(=O)O)N)C2(NN2)C(F)( F)F; O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F) F |
4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE |
| 41588 | T12 CHEMBL1236126 DB08590 |
4 | C22 H24 N4 O6 | InChI=1S/C22H24N4O6/c1-22 (2,3)20(29)32-16-8-9-18-1 7(13-16)23-21(25(18)10-5- 11-27)24-19(28)14-6-4-7-1 5(12-14)26(30)31/h4,6-9,1 2-13,27H,5,10-11H2,1-3H3, (H,23,24,28); CEAYRKIZESVQSN-UHFFFAOYSA-N |
CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3ccc c(c3)[N+]([O-])=O)nc2c1; [O-][N+](=O)c1c ccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2 n3CCCO; CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CC CO)NC(=O)c3cccc(c3)[N+](=O)[O-] |
1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE |
| 41589 | T13 CHEMBL79280 DB16103 |
7 | C13 H7 F6 N O3 S | InChI=1S/C13H7F6NO3S/c1-2 3-7-3-2-5(4-6(7)14)20-24( 21,22)13-11(18)9(16)8(15) 10(17)12(13)19/h2-4,20H,1 H3; ROZCIVXTLACYNY-UHFFFAOYSA-N |
COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2 F)cc1F; COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c (c2F)F)F)F)F; Fc1cc(ccc1OC)NS(=O)(=O)c2c (F)c(F)c(F)c(F)c2F |
2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide |
| 41590 | T14 CHEMBL1650511 ZINC000066100415 |
20 | C23 H19 F6 N3 O | InChI=1S/C23H19F6N3O/c24- 22(25,26)15-7-3-2-6-14(15 )13-10-16(23(27,28)29)19- 17(11-13)30-20(31-19)18-1 2-21(33-32-18)8-4-1-5-9-2 1/h2-3,6-7,10-11H,1,4-5,8 -9,12H2,(H,30,31); VSMFCZZEKTVDHM-UHFFFAOYSA-N |
FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC 4)C3)c5ccccc5C(F)(F)F; C(F)(F)(c1ccccc1c 5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4 c5)F; c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4 =NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F |
3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene |
| 41591 | T15 ZINC000003814076 |
1 | C26 H34 N6 O5 S | InChI=1S/C26H34N6O5S/c1-1 8-11-12-21(30-38(36,37)16 -20-9-7-6-8-10-20)25(35)3 2(18)15-23(33)27-13-22-19 (2)28-17-31(22)14-24(34)2 9-26(3,4)5/h6-12,17,30H,1 3-16H2,1-5H3,(H,27,33)(H, 29,34); JIBFIIUWYBXSQB-UHFFFAOYSA-N |
Cc1c(n(cn1)CC(=O)NC(C)(C)C)CNC(=O)CN2C(= CC=C(C2=O)NS(=O)(=O)Cc3ccccc3)C; CC1=CC= C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc 3n(CC(=O)NC(C)(C)C)cnc3C; O=C(NC(C)(C)C) Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O )Cc2ccccc2)C3=O)C |
2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide |
| 41592 | T16 ZINC000263621081 |
1 | C23 H32 B Br2 N3 O6 | InChI=1S/C23H32BBr2N3O6/c 25-20(26)12-11-19(24(34)3 5)28-22(32)18-9-6-13-29(1 8)23(33)17(15-16-7-2-1-3- 8-16)27-21(31)10-4-5-14-3 0/h1-3,7-8,14,17-20,34-35 H,4-6,9-13,15H2,(H,27,31) (H,28,32)/t17-,18-,19-/m0 /s1; UBBUVYGQLRDKJX-FHWLQOOXSA-N |
B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O )[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O )[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH ](Cc2ccccc2)NC(=O)CCCC=O; O=C(NC(B(O)O)C CC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1cccc c1)CCC2; B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O )C(Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O)[C@ H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H ](Cc2ccccc2)NC(=O)CCCC=O |
BOROLOG2 |
| 41593 | T17 ZINC000263620584 |
0 | C42 H68 N6 O13 | InChI=1S/C42H68N6O13/c1-1 2-30-42(8)36(48(40(56)61- 42)18-14-17-47-22-28(44-4 5-47)15-13-16-31(49)43-21 -32(50)51)25(4)33(52)23(2 )20-41(7,57-11)37(26(5)34 (53)27(6)38(55)59-30)60-3 9-35(54)29(46(9)10)19-24( 3)58-39/h22-27,29-30,35-3 7,39,54H,12-21H2,1-11H3,( H,43,49)(H,50,51)/t23-,24 -,25+,26+,27-,29+,30-,35- ,36-,37-,39+,41-,42-/m1/s 1; IZFIBXJYIMLBTB-UMEUCHJCSA-N |
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1) C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C (=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(=O)O)C; C C[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH ]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH ](C)C(=O)[CH](C)[CH]3N(CCCn4cc(CCCC(=O)N CC(O)=O)nn4)C(=O)O[C]13C)OC; CC[C@H]1OC( =O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O [C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C [C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CC CC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC; O=C (O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC (=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC )(C)CC(C(=O)C(C)C34)C)C)C)CC)C; CC[C@@H] 1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]( [C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@ H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O C)C)C)N(C(=O)O2)CCCn4cc(nn4)CCCC(=O)NCC( =O)O)C |
{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid |
| 41594 | T18 CHEMBL497075 ZINC000101655836 |
2 | C25 H19 F2 N3 O6 S2 | InChI=1S/C25H19F2N3O6S2/c 1-37(33,34)29-17-7-8-19-2 2(11-17)38(35,36)13-20(28 -19)23-24(31)18-10-16(27) 6-9-21(18)30(25(23)32)12- 14-2-4-15(26)5-3-14/h2-11 ,13,28-29,31H,12H2,1H3; SNCZSOMZWKLZNB-UHFFFAOYSA-N |
Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c( cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O; CS (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C (c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O; C[S]( =O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C( O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O |
N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide |
| 41595 | T19 ZINC000195751136 |
1 | C32 H34 B N3 O6 | InChI=1S/C32H34BN3O6/c1-2 2(2)29(33(40)41)35-30(37) 26-19-12-20-36(26)31(38)2 8(34-32(39)42-21-23-13-6- 3-7-14-23)27(24-15-8-4-9- 16-24)25-17-10-5-11-18-25 /h3-20,22,27-29,40-41H,21 H2,1-2H3,(H,34,39)(H,35,3 7)/t28-,29+/m1/s1; HDJOUHBCHJHXKC-WDYNHAJCSA-N |
O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2c cccc2)c3ccccc3)NC(B(O)O)C(C)C; CC(C)[C@H ](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2cccc c2)C(c3ccccc3)c4ccccc4)B(O)O; B(C(C(C)C) NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3) NC(=O)OCc4ccccc4)(O)O; CC(C)[CH](NC(=O)c 1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccc cc3)c4ccccc4)B(O)O; B([C@H](C(C)C)NC(=O) c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N C(=O)OCc4ccccc4)(O)O |
PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL |
| 41596 | T1A | 0 | C8 H20 As | InChI=1S/C8H20As/c1-5-9(6 -2,7-3)8-4/h5-8H2,1-4H3/q +1; BFWXBFLSSRYKCS-UHFFFAOYSA-N |
CC[As+](CC)(CC)CC | TETRAETHYLARSONIUM ION |
| 41597 | T1B | 2 | C12 H13 N5 | InChI=1S/C12H13N5/c1-3-8- 4-5-9-10(6-8)15-12(14-9)1 1-7-13-16-17(11)2/h4-7H,3 H2,1-2H3,(H,14,15); ODOFHRIEFOAOCH-UHFFFAOYSA-N |
CCc1ccc2[nH]c(nc2c1)c3cnnn3C; CCc1ccc2c( c1)nc([nH]2)c3cnnn3C |
5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole |
| 41598 | T1C | 17 | C29 H41 N5 O8 | InChI=1S/C29H39N5O8/c1-28 (2,3)31-11-17(35)32-15-10 -16(33(4)5)13-8-12-9-14-2 1(34(6)7)24(38)20(27(30)4 1)26(40)29(14,42)25(39)18 (12)23(37)19(13)22(15)36/ h10,12,14,21,31,36,38-39, 42H,8-9,11H2,1-7H3,(H2,30 ,41)(H,32,35)/p+2/t12-,14 -,21-,29-/m0/s1; FPZLLRFZJZRHSY-HJYUBDRYSA-P |
CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([ C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O) C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+] (C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)( C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O )C(N)=O)[NH+](C)C; CC(C)(C)NCC(=O)Nc1cc( c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O )C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+ ](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C NC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O )C(=C1O)C(N)=O)[NH+](C)C; O=C2C1=C(O)C4( O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CN C(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N |
TIGECYCLINE |
| 41599 | T1D CHEMBL193233 DB08591 ZINC000006406655 |
1 | C15 H14 N2 O4 S | InChI=1S/C15H14N2O4S/c1-2 1-14-8-7-12(11-5-3-2-4-6- 11)9-13(14)17-10-15(18)16 -22(17,19)20/h2-9H,10H2,1 H3,(H,16,18); IGXKSKWHHHYBFM-UHFFFAOYSA-N |
O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2; COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3 ; COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3 |
5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE |
| 41600 | T1E CHEMBL5183551 ZINC000096484086 |
0 | C16 H26 N4 O2 | InChI=1S/C16H26N4O2/c1-17 -16(18-2)19-12-5-7-20(8-6 -12)13-9-14(21-3)11-15(10 -13)22-4/h9-12H,5-8H2,1-4 H3,(H2,17,18,19); NEBYSUCGTBALOK-UHFFFAOYSA-N |
CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC; CNC (NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC; CN/C(= N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC |
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine |