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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 22601 | DQT ZINC000095921123 |
1 | C23 H27 N O7 | InChI=1S/C23H27NO7/c1-13- 4-8-15(9-5-13)21(27)24-18 -19(26)17(12-25)30-23(29- 3)20(18)31-22(28)16-10-6- 14(2)7-11-16/h4-11,17-20, 23,25-26H,12H2,1-3H3,(H,2 4,27)/t17-,18+,19+,20+,23 -/m1/s1; JAFWXWFXUIGQMJ-YCNIMBIBSA-N |
CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc( C)cc2)[CH]1OC(=O)c3ccc(C)cc3; O=C(c1ccc( cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C )CO; Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c 3ccc(cc3)C)OC)CO)O; CO[C@@H]1O[C@H](CO)[ C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC (=O)c3ccc(C)cc3; Cc1ccc(cc1)C(=O)N[C@H]2 [C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3 )C)OC)CO)O |
methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside; methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside |
| 22602 | DQU DB03505 ZINC000015894694 |
2 | C8 H8 N4 O | InChI=1S/C8H8N4O/c9-4-1-2 -6-5(3-4)7(13)12-8(10)11- 6/h1-3H,9H2,(H3,10,11,12, 13); YCRCNZBZUQLULA-UHFFFAOYSA-N |
c1cc2c(cc1N)c(nc(n2)N)O; n2c1c(cc(cc1)N) c(O)nc2N; Nc1ccc2nc(N)nc(O)c2c1 |
2,6-DIAMINO-3H-QUINAZOLIN-4-ONE; 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE |
| 22603 | DQV CHEMBL233434 ZINC000049946796 |
15 | C22 H28 N6 O14 P2 | InChI=1S/C22H28N6O14P2/c2 3-19-13-21(26-7-25-19)28( 8-27-13)22-17(32)15(30)12 (41-22)6-39-44(36,37)42-4 3(34,35)38-5-11-14(29)16( 31)18(40-11)9-2-1-3-10(4- 9)20(24)33/h1-4,7-8,11-12 ,14-18,22,29-32H,5-6H2,(H 2,24,33)(H,34,35)(H,36,37 )(H2,23,25,26)/t11-,12-,1 4-,15-,16-,17-,18+,22-/m1 /s1; HNKKJJHKTPALEK-RACQCECLSA-N |
O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C( C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O; c1cc(cc(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([ C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O ; c1cc(cc(c1)C(=O)N)C2C(C(C(O2)COP(=O)(O )OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O) O)O)O; NC(=O)c1cccc(c1)[C@@H]2O[C@H](CO[ P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H] (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C @H]2O; NC(=O)c1cccc(c1)[CH]2O[CH](CO[P]( O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| 22604 | DQW ZINC000000388652 |
7 | C6 H14 O3 | InChI=1S/C6H14O3/c1-5(7)3 -9-4-6(2)8/h5-8H,3-4H2,1- 2H3/t5-,6-/m0/s1; AZUXKVXMJOIAOF-WDSKDSINSA-N |
CC(COCC(C)O)O; C[C@@H](COC[C@H](C)O)O; C [CH](O)COC[CH](C)O; C[C@H](O)COC[C@H](C) O |
(2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol |
| 22605 | DQX CHEMBL1092926 ZINC000049070412 |
2 | C27 H28 F2 N6 O | InChI=1S/C27H28F2N6O/c28- 23-12-18(13-24(29)22(23)1 7-34-8-10-36-11-9-34)21-2 -1-3-25-27(21)33-26(15-31 -25)19-14-32-35(16-19)20- 4-6-30-7-5-20/h1-3,12-16, 20,30H,4-11,17H2; IBPVXAOOVUAOKJ-UHFFFAOYSA-N |
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c 5cnn(c5)C6CCNCC6; c1cc(c2c(c1)ncc(n2)c3c nn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F |
8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline |
| 22606 | DQY | 10 | C5 H12 O2 S | InChI=1S/C5H12O2S/c1-8(2) 4-3-5(6)7/h8H,3-4H2,1-2H3 ,(H,6,7); BBSYGEAKHYDEGI-UHFFFAOYSA-N |
CS(C)CCC(=O)O; O=C(O)CCS(C)C; C[SH](C)CC C(O)=O |
3-(dimethyl-lambda~4~-sulfanyl)propanoic acid |
| 22607 | DQZ CHEMBL1829799 ZINC000002574309 |
5 | C9 H9 Br O2 | InChI=1S/C9H9BrO2/c10-8-4 -1-7(2-5-8)3-6-9(11)12/h1 -2,4-5H,3,6H2,(H,11,12); NCSTWHYWOVZDOC-UHFFFAOYSA-N |
c1cc(ccc1CCC(=O)O)Br; OC(=O)CCc1ccc(Br)c c1 |
3-(4-bromophenyl)propanoic acid |
| 22608 | DR0 ZINC000034150377 |
0 | C9 H22 N O | InChI=1S/C9H22NO/c1-4-5-6 -7-8-10(2,3)9-11/h11H,4-9 H2,1-3H3/q+1; HSCKPPPLTPBXED-UHFFFAOYSA-N |
OC[N+](CCCCCC)(C)C; CCCCCC[N+](C)(C)CO | N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM |
| 22609 | DR1 CHEMBL119096 ZINC000000898100 |
0 | C16 H12 N2 | InChI=1S/C16H12N2/c1-18-1 5-9-5-2-6-11(15)10-14-16( 18)12-7-3-4-8-13(12)17-14 /h2-10H,1H3; KURWKDDWCJELSV-UHFFFAOYSA-N |
Cn1c2ccccc2cc3nc4ccccc4c13; Cn1c2ccccc2c c-3nc4ccccc4c13; N2=C1C(C=CC=C1)=C4C2=Cc 3ccccc3N4C |
5-METHYL-5H-INDOLO[3,2-B]QUINOLINE; CRYPTOLEPINE |
| 22610 | DR2 CHEMBL1232343 DB04678 |
0 | C20 H35 N O15 | InChI=1S/C20H35NO15/c1-5- 10(25)13(28)15(30)19(32-5 )36-17-14(29)11(26)7(3-22 )34-20(17)35-16-8(4-23)33 -18(31)9(12(16)27)21-6(2) 24/h5,7-20,22-23,25-31H,3 -4H2,1-2H3,(H,21,24)/t5-, 7+,8+,9+,10+,11-,12+,13+, 14-,15-,16+,17+,18+,19-,2 0-/m0/s1; PHTAQVMXYWFMHF-QVPNGJTFSA-N |
O=C(NC3C(O)C(OC2OC(C(O)C(O)C2OC1OC(C)C(O )C(O)C1O)CO)C(OC3O)CO)C; CC1C(C(C(C(O1)O C2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO )O)O)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C @@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H] 2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC( =O)C)O)CO)CO)O)O)O)O)O; C[CH]1O[CH](O[CH ]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH] (O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[CH](O)[ CH](O)[CH]1O; C[C@@H]1O[C@@H](O[C@@H]2[C @@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3 [C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3C O)[C@@H](O)[C@H](O)[C@@H]1O |
6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE; H TYPE II TRISACCHARIDE |
| 22611 | DR3 DB04679 |
0 | C20 H35 N O15 | InChI=1S/C20H35NO15/c1-5- 10(25)13(28)15(30)19(32-5 )36-17-14(29)11(26)7(3-22 )34-20(17)35-16-9(21-6(2) 24)18(31)33-8(4-23)12(16) 27/h5,7-20,22-23,25-31H,3 -4H2,1-2H3,(H,21,24)/t5-, 7+,8+,9+,10+,11-,12+,13+, 14-,15-,16+,17+,18+,19-,2 0-/m0/s1; MGSDFCKWGHNUSM-QVPNGJTFSA-N |
C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO) O[CH]2O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3 NC(C)=O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[ C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C O)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H ](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@ H]1O; O=C(NC3C(OC2OC(C(O)C(O)C2OC1OC(C)C (O)C(O)C1O)CO)C(O)C(OC3O)CO)C; CC1C(C(C( C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(= O)C)CO)O)O)O)O)O |
6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose; H TYPE I TRISACCHARIDE |
| 22612 | DR4 DB04680 ZINC000012504461 |
2 | C16 H30 O8 | InChI=1S/C16H30O8/c1-22-1 2(18)8-6-4-2-3-5-7-9-23-1 6-15(21)14(20)13(19)11(10 -17)24-16/h11,13-17,19-21 H,2-10H2,1H3/t11-,13+,14+ ,15-,16-/m1/s1; ZJZBQHWSENWEMY-DZQJYWQESA-N |
O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC( =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O) [CH]1O; COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@ H]([C@H]([C@H](O1)CO)O)O)O; COC(=O)CCCCC CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@ H]1O |
METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE; GALACTOSE GREASE |
| 22613 | DR5 CHEMBL503075 DB04681 |
0 | C13 H24 O11 | InChI=1S/C13H24O11/c1-21- 12-10(20)8(18)11(5(3-15)2 3-12)24-13-9(19)7(17)6(16 )4(2-14)22-13/h4-20H,2-3H 2,1H3/t4-,5-,6+,7+,8-,9-, 10-,11-,12-,13+/m1/s1; FHNIYFZSHCGBPP-ABBMIVAOSA-N |
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO) O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O) O)O)O)O; CO[CH]1O[CH](CO)[CH](O[CH]2O[CH ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H ](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@ H]1O; OC2C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC 2OC)CO; COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2) CO)O)O)O)O)O |
METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE; BETA-METHYLLACTOSIDE |
| 22614 | DR6 DB04682 |
4 | C74 H142 O31 | InChI=1S/C74H142O31/c1-73 (2,3)70-74(4,5)71-6-8-72( 9-7-71)105-69-68-104-67-6 6-103-65-64-102-63-62-101 -61-60-100-59-58-99-57-56 -98-55-54-97-53-52-96-51- 50-95-49-48-94-47-46-93-4 5-44-92-43-42-91-41-40-90 -39-38-89-37-36-88-35-34- 87-33-32-86-31-30-85-29-2 8-84-27-26-83-25-24-82-23 -22-81-21-20-80-19-18-79- 17-16-78-15-14-77-13-12-7 6-11-10-75/h6-9,75H,10-70 H2,1-5H3; WEGJDERSZWOWIB-UHFFFAOYSA-N |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C; C C(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO; CC (C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOC COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 |
ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL); OCTYLPHENOXYPOLYETHOXYETHANOL; ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE; TRITON X-305; ANAPOE-305 |
| 22615 | DR7 CHEMBL1163 DB01072 ZINC000003941496 |
28 | C38 H52 N6 O7 | InChI=1S/C38H52N6O7/c1-37 (2,3)31(41-35(48)50-7)33( 46)40-29(22-25-14-10-9-11 -15-25)30(45)24-44(43-34( 47)32(38(4,5)6)42-36(49)5 1-8)23-26-17-19-27(20-18- 26)28-16-12-13-21-39-28/h 9-21,29-32,45H,22-24H2,1- 8H3,(H,40,46)(H,41,48)(H, 42,49)(H,43,47)/t29-,30-, 31+,32+/m0/s1; AXRYRYVKAWYZBR-GASGPIRDSA-N |
CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc( cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O )NC(=O)OC; COC(=O)N[C@H](C(=O)N[C@@H](Cc 1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3) NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C; COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH]( O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(= O)OC)C(C)(C)C)C(C)(C)C; O=C(OC)NC(C(=O)N C(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C) (C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C; CC(C) (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C N(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C )C)NC(=O)OC)O)NC(=O)OC |
(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER; ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE |
| 22616 | DR8 ZINC000038792034 |
0 | C10 H12 N | InChI=1S/C10H12N/c1-5-6-7 -8-9-10-11(2,3)4/h1-4H3/q +1; AKYJILYZPCHMQA-UHFFFAOYSA-N |
C(C#CC#C[N+](C)(C)C)#CC; CC#CC#CC#C[N+]( C)(C)C |
N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM |
| 22617 | DR9 DB04683 ZINC000053683609 |
23 | C40 H75 O10 P | InChI=1S/C40H75O10P/c1-3- 5-7-9-11-13-15-17-18-20-2 1-23-25-27-29-31-39(43)47 -35-38(36-49-51(45,46)48- 34-37(42)33-41)50-40(44)3 2-30-28-26-24-22-19-16-14 -12-10-8-6-4-2/h14,16-18, 37-38,41-42H,3-13,15,19-3 6H2,1-2H3,(H,45,46)/b16-1 4-,18-17-/t37-,38-/m1/s1; QGIXWNRQEFVVRM-CTDKCSBDSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC (CO)O)OC(=O)CCCCCCCC=CCCCCCC; O=C(OC(COP (=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCC CCC)CCCCCCC\C=C/CCCCCC; CCCCCCCC\C=C/CCC CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H]( CO)O)OC(=O)CCCCCCC\C=C/CCCCCC; CCCCCCCCC =CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH]( O)CO)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCCC\C= C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@ H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC |
1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL; (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE |
| 22618 | DRA DB03219 ZINC000098208809 |
2 | C40 H51 N O14 | InChI=1S/C40H51NO14/c1-7- 40(49)16-27(32-22(39(40)4 8)13-21-33(36(32)47)35(46 )31-20(34(21)45)9-8-10-25 (31)43)53-29-14-23(41(5)6 )37(18(3)51-29)55-30-15-2 6(44)38(19(4)52-30)54-28- 12-11-24(42)17(2)50-28/h8 -10,13,17-19,23,26-30,37- 39,43-44,47-49H,7,11-12,1 4-16H2,1-6H3/t17-,18+,19+ ,23+,26+,27+,28+,29+,30+, 37-,38+,39-,40-/m1/s1; OQDCVONZQOVIMP-UNQJTBPASA-N |
CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cc cc4O)C3=O)[C@H]1O)O[C@H]5C[C@@H]([C@@H]( [C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H]( O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O; CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C [CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH]( C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O) cccc7C(=O)c6cc5[CH]1O; O=C2c1cc7c(c(O)c1 C(=O)c3c2cccc3O)C(OC6OC(C(OC5OC(C(OC4OC( C(=O)CC4)C)C(O)C5)C)C(N(C)C)C6)C)CC(O)(C C)C7O; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc c4O)C3=O)C1O)OC5CC(C(C(O5)C)OC6CC(C(C(O6 )C)OC7CCC(=O)C(O7)C)O)N(C)C)O; CC[C@@]1( O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C @H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[ C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O) c7c(O)cccc7C(=O)c6cc5[C@H]1O |
11-DEOXY-BETA-RHODOMYCIN |
| 22619 | DRB DB01663 |
2 | C50 H57 N7 O Ru | InChI=1S/C30H41N3O.2C10H8 N2.Ru/c1-21-10-12-31-27(1 4-21)28-20-22(11-13-32-28 )8-6-4-2-3-5-7-9-29(34)33 -30-25-16-23-15-24(18-25) 19-26(30)17-23;2*1-3-7-11 -9(5-1)10-6-2-4-8-12-10;/ h10-14,20,23-26,30H,2-9,1 5-19H2,1H3,(H,33,34);2*1- 8H;/q3*-2;+8/b28-27-;2*10 -9-;/t23-,24+,25-,26+,30- ;;;; IGSCYCAKHRXAKK-KBBCMHLPSA-N |
CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C= CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C 9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3; CC1= CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4 C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7 %10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C= C1; O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12 cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6c cccn67)(n8ccccc8c9ccccn9%10)n%11cc%12 |
DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II) |
| 22620 | DRC CHEMBL34432 |
0 | C20 H22 N4 O2 | InChI=1S/C20H22N4O2/c21-1 8-14-4-1-2-7-17(14)23-19- 15(18)5-3-6-16(19)20(25)2 2-8-9-24-10-12-26-13-11-2 4/h1-7H,8-13H2,(H2,21,23) (H,22,25); CUJXCTHCYRNLIF-UHFFFAOYSA-N |
c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCN4CCOCC 4)N; O=C(NCCN1CCOCC1)c4c3nc2ccccc2c(N)c3 ccc4; Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4C COCC4 |
9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE |
| 22621 | DRD CHEMBL216395 ZINC000016052148 |
1 | C35 H35 N O5 | InChI=1S/C35H35NO5/c1-4-1 0-28-27-17-15-26(33(37)24 -11-6-5-7-12-24)23-25(27) 16-18-31(28)40-22-9-20-36 -21-19-29-30(36)13-8-14-3 2(29)41-35(2,3)34(38)39/h 5-8,11-19,21,23H,4,9-10,2 0,22H2,1-3H3,(H,38,39); PTLLEIWUBIYUFA-UHFFFAOYSA-N |
O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O) c3ccccc3)ccc4c5CCC)(C)C; CCCc1c2ccc(cc2c cc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O) c5ccccc5; CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O )=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5 |
2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID; 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID |
| 22622 | DRE CHEMBL318516 DB04684 ZINC000001598087 |
2 | C12 H29 N3 | InChI=1S/C12H29N3/c13-9-5 -1-3-7-11-15-12-8-4-2-6-1 0-14/h15H,1-14H2; MRNZSTMRDWRNNR-UHFFFAOYSA-N |
NCCCCCCNCCCCCCN; C(CCCNCCCCCCN)CCN | N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE; BIS(HEXAMETHYLENE)TRIAMINE |
| 22623 | DRF CHEMBL24038 DB07675 |
1 | C25 H25 N O5 | InChI=1S/C25H25NO5/c1-2-2 9-24(25(27)28)17-18-11-13 -19(14-12-18)30-16-15-26- 20-7-3-5-9-22(20)31-23-10 -6-4-8-21(23)26/h3-14,24H ,2,15-17H2,1H3,(H,27,28)/ t24-/m0/s1; WMUIIGVAWPWQAW-DEOSSOPVSA-N |
CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2c ccc4)C(=O)O; CCOC(Cc1ccc(cc1)OCCN2c3cccc c3Oc4c2cccc4)C(=O)O; CCO[CH](Cc1ccc(OCCN 2c3ccccc3Oc4ccccc24)cc1)C(O)=O; O=C(O)C( OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4 ; CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc 24)cc1)C(O)=O |
(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID; RAGAGLITAZAR |
| 22624 | DRG DB04069 |
0 | C12 H11 N3 | InChI=1S/C12H11N3/c13-11- 7-9-6-5-8-3-1-2-4-10(8)12 (9)15-14-11/h1-4,7H,5-6H2 ,(H2,13,14); QKVREUJWFZJEJK-UHFFFAOYSA-N |
Nc1cc2CCc3ccccc3c2nn1; c1ccc-2c(c1)CCc3c 2nnc(c3)N; n1nc(N)cc3c1c2ccccc2CC3 |
5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE |
| 22625 | DRH CHEMBL477119 ZINC000016052166 |
2 | C27 H36 N2 O4 | InChI=1S/C27H36N2O4/c1-4- 6-7-8-11-19-29(26-28-23-1 2-9-10-13-24(23)32-26)20- 18-21-14-16-22(17-15-21)3 3-27(3,5-2)25(30)31/h9-10 ,12-17H,4-8,11,18-20H2,1- 3H3,(H,30,31)/t27-/m0/s1; QPKIEBNVIOELIR-MHZLTWQESA-N |
CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n c3ccccc3o2; CCCCCCCN(CCc1ccc(O[C@@](C)(C C)C(O)=O)cc1)c2oc3ccccc3n2; O=C(O)C(Oc1c cc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC; CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C( =O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O[C ](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2 |
(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID |
| 22626 | DRI | 0 | C7 H14 O4 | InChI=1S/C7H14O4/c1-4-7(1 0-2)5(8)3-6(9)11-4/h4-9H, 3H2,1-2H3/t4-,5-,6-,7-/m1 /s1; CDRBUGSWTNDUSM-DBRKOABJSA-N |
CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC (O1)O)O)OC; C[C@@H]1[C@H]([C@@H](C[C@@H] (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@@H ]1[C@@H](C)O[C@@H](O)C[C@H]1O |
2,6-dideoxy-4-O-methyl-beta-D-glucopyranose; 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE; 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE; 2,6-dideoxy-4-O-methyl-beta-D-glucose; 2,6-dideoxy-4-O-methyl-D-glucose; 2,6-dideoxy-4-O-methyl-glucose |
| 22627 | DRJ CHEMBL479207 ZINC000016052165 |
1 | C27 H36 N2 O4 | InChI=1S/C27H36N2O4/c1-4- 6-7-8-11-19-29(26-28-23-1 2-9-10-13-24(23)32-26)20- 18-21-14-16-22(17-15-21)3 3-27(3,5-2)25(30)31/h9-10 ,12-17H,4-8,11,18-20H2,1- 3H3,(H,30,31)/t27-/m1/s1; QPKIEBNVIOELIR-HHHXNRCGSA-N |
CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n c3ccccc3o2; CCCCCCCN(CCc1ccc(cc1)O[C@](C )(CC)C(=O)O)c2nc3ccccc3o2; O=C(O)C(Oc1cc c(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC; C CCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c 2oc3ccccc3n2; CCCCCCCN(CCc1ccc(O[C](C)(C C)C(O)=O)cc1)c2oc3ccccc3n2 |
(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID |
| 22628 | DRK DB07676 ZINC000033943519 |
3 | C20 H19 N3 O4 | InChI=1S/C20H19N3O4/c24-1 1-12(25)9-10-27-23-18-14- 6-2-4-8-16(14)21-19(18)17 -13-5-1-3-7-15(13)22-20(1 7)26/h1-8,12,21,23-25H,9- 11H2/t12-/m0/s1; CKLAPOFDFZKCPB-LBPRGKRZSA-N |
OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC =CC4=NC3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C= CC=CC4=NC3=O)NOCCC(CO)O; O=C2N=C1C=CC=CC 1=C2c4c(NOCCC(O)CO)c3ccccc3n4; OC[C@@H]( O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC 3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4= NC3=O)NOCC[C@@H](CO)O |
3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one; Indirubin_E804 |
| 22629 | DRL CHEMBL483348 DB07677 ZINC000013831221 |
5 | C8 H10 N2 O S | InChI=1S/C8H10N2OS/c1-5-9 -7-2-3-12-4-6(7)8(11)10-5 /h2-4H2,1H3,(H,9,10,11); HRYKZAKEAVZGJD-UHFFFAOYSA-N |
CC1=NC2=C(CSCC2)C(=O)N1; O=C1C2=C(N=C(N1 )C)CCSC2 |
2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one |
| 22630 | DRM ZINC000024790285 |
1 | C10 H15 N2 O6 P | InChI=1S/C10H15N2O6P/c13- 9-4-5-12(10(14)11-9)7-2-1 -3-8(7)18-6-19(15,16)17/h 4-5,7-8H,1-3,6H2,(H,11,13 ,14)(H2,15,16,17)/t7-,8-/ m1/s1; KKXMDNJBVSYDQL-HTQZYQBOSA-N |
C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O )NC2=O; O=P(O)(O)COC2CCCC2N1C=CC(=O)NC1= O; O[P](O)(=O)CO[C@@H]1CCC[C@H]1N2C=CC(= O)NC2=O; C1CC(C(C1)OCP(=O)(O)O)N2C=CC(=O )NC2=O; O[P](O)(=O)CO[CH]1CCC[CH]1N2C=CC (=O)NC2=O |
{[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOPENTYL]OXY}METHYLPHOSPHONIC ACID; 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL; PMCP-U |
| 22631 | DRN CHEMBL6291 ZINC000003797930 |
2 | C25 H23 N5 O2 S | InChI=1S/C25H23N5O2S/c1-2 9-13-17(15-7-2-4-9-19(15) 29)21-22(24(32)28-23(21)3 1)18-14-30(11-6-12-33-25( 26)27)20-10-5-3-8-16(18)2 0/h2-5,7-10,13-14H,6,11-1 2H2,1H3,(H3,26,27)(H,28,3 1,32); DSXXEELGXBCYNQ-UHFFFAOYSA-N |
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCC SC(N)=N)c5ccccc45; [H]N=C(N)SCCCn1cc(c2c 1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C; O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c 4)CCCSC(=[N@H])N)C(=O)N5; [H]/N=C(/N)\SC CCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5 c4cccc5)C |
BISINDOLYLMALEIMIDE IX |
| 22632 | DRO CHEMBL503454 ZINC000029465127 |
2 | C34 H30 Cl N5 O2 | InChI=1S/C34H30ClN5O2/c1- 23-31(35)32(34(42)39(26-1 4-4-2-5-15-26)27-16-6-3-7 -17-27)37-40(23)30-19-11- 10-18-29(30)33(41)38-22-2 5-13-9-8-12-24(25)20-28(3 8)21-36/h2-19,28H,20-22,3 6H2,1H3/t28-/m0/s1; MLZCQGFPFQDFLC-NDEPHWFRSA-N |
Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H] 3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl; O=C(c1c cccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccc cc4)N6C(CN)Cc5ccccc5C6; Cc1n(nc(c1Cl)C(= O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6 ccccc6C[C@H]5CN; Cc1n(nc(c1Cl)C(=O)N(c2c cccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C [CH]5CN; Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccc cc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl |
1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide |
| 22633 | DRP ZINC000058632240 |
0 | C10 H14 N O6 P | InChI=1S/C10H14NO6P/c12-8 -4-9(7-2-1-3-11-5-7)17-10 (8)6-16-18(13,14)15/h1-3, 5,8-10,12H,4,6H2,(H2,13,1 4,15)/t8-,9+,10+/m0/s1; PPHVLYPPVUJOAT-IVZWLZJFSA-N |
c1cc(cnc1)C2CC(C(O2)COP(=O)(O)O)O; O[C@H ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccnc2 ; c1cc(cnc1)[C@H]2C[C@@H]([C@H](O2)COP(= O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)= O)c2cccnc2; O=P(OCC2OC(c1cccnc1)CC2O)(O) O |
2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE |
| 22634 | DRQ DB07678 ZINC000031861332 |
2 | C22 H30 O2 | InChI=1S/C22H30O2/c1-3-4- 5-15-12-18-14(13-20(15)23 )6-7-17-16(18)10-11-22(2) 19(17)8-9-21(22)24/h4-5,1 2-13,16-17,19,21,23-24H,3 ,6-11H2,1-2H3/b5-4-/t16-, 17+,19-,21-,22-/m0/s1; ANAMDWGJXBYJEB-OPWFCKQNSA-N |
CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@ ]4([C@H]3CC[C@@H]4O)C; Oc1cc4c(cc1\C=C/C C)C3CCC2(C(CCC2O)C3CC4)C; CCC=Cc1cc2c(cc 1O)CCC3C2CCC4(C3CCC4O)C; CCC=Cc1cc2[CH]3 CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O; CC \C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@ H]4[C@@H]3CCc2cc1O |
(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL |
| 22635 | DRR CHEMBL1232357 ZINC000024967212 |
2 | C37 H51 N5 O7 | InChI=1S/C37H51N5O7/c1-5- 24(4)33-36(46)38-18-8-20- 49-28-16-12-26(13-17-28)2 2-30(35(45)42-33)39-34(44 )29-21-25-10-14-27(15-11- 25)48-19-7-6-9-31(43)41-3 2(23(2)3)37(47)40-29/h10- 17,23-24,29-30,32-33H,5-9 ,18-22H2,1-4H3,(H,38,46)( H,39,44)(H,40,47)(H,41,43 )(H,42,45)/t24-,29-,30-,3 2-,33-/m0/s1; LMXVYRBJYYRIPR-JNGVDVETSA-N |
CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1= O)cc2)NC(=O)[CH]3Cc4ccc(OCCCCC(=O)N[CH]( C(C)C)C(=O)N3)cc4; CC[C@H](C)[C@@H]1NC(= O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H ]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3 )cc4; CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(= O)N1)NC(=O)C3Cc4ccc(cc4)OCCCCC(=O)NC(C(= O)N3)C(C)C; O=C3NC(C(=O)NC(C(=O)NC2C(=O) NC(C(=O)NCCCOc1ccc(cc1)C2)C(C)CC)Cc4ccc( OCCCC3)cc4)C(C)C; CC[C@H](C)[C@H]1C(=O)N CCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC(=O)[C@@ H]3Cc4ccc(cc4)OCCCCC(=O)N[C@H](C(=O)N3)C (C)C |
|
| 22636 | DRS DB07679 ZINC000016052655 |
4 | C19 H26 N2 O5 | InChI=1S/C19H26N2O5/c1-12 (2)17-18(23)20-15(19(24)2 5)11-13-6-8-14(9-7-13)26- 10-4-3-5-16(22)21-17/h6-9 ,12,15,17H,3-5,10-11H2,1- 2H3,(H,20,23)(H,21,22)(H, 24,25)/t15-,17-/m0/s1; RRAAROKJUVKWAF-RDJZCZTQSA-N |
CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCC C(=O)N1)C(=O)O; CC(C)C1C(=O)NC(Cc2ccc(cc 2)OCCCCC(=O)N1)C(=O)O; CC(C)[CH]1NC(=O)C CCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2; O=C(O) C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C; CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1 =O)C(O)=O)cc2 |
(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid |
| 22637 | DRT | 0 | C10 H15 N2 O8 P | InChI=1S/C10H15N2O8P/c1-5 -3-12(10(15)11-9(5)14)8-2 -6(13)7(20-8)4-19-21(16,1 7)18/h3,6-8,13H,2,4H2,1H3 ,(H,11,14,15)(H2,16,17,18 )/t6-,7+,8+/m1/s1; GYOZYWVXFNDGLU-CSMHCCOUSA-N |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O 2)C(=O)NC1=O; O=P(O)(O)OCC2OC(N1C(=O)NC( =O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC( C(O2)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 |
2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE |
| 22638 | DRU DB03871 |
2 | C23 H19 N6 Ru | InChI=1S/2C10H8N2.C3H3N2. Ru/c2*1-3-7-11-9(5-1)10-6 -2-4-8-12-10;1-2-5-3-4-1; /h2*1-8H;1-3H;/q;;-1;+3; ZSRBWSVKDUMHBO-UHFFFAOYSA-N |
n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5 ccccc5c6ccccn67; [Ru++]|1|2(|n3ccccc3c4c cccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7; c1 cn(cn1)[Ru+2]23([N]4=C(C=CC=C4)C5=CC=CC= [N]52)[N]6=CC=CC=C6C7=CC=CC=[N]37 |
DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) |
| 22639 | DRV ZINC000058638464 |
1 | C12 H17 N7 O7 S | InChI=1S/C12H17N7O7S/c13- 1-6(20)18-27(23,24)25-2-5 -8(21)9(22)12(26-5)19-4-1 7-7-10(14)15-3-16-11(7)19 /h3-5,8-9,12,21-22H,1-2,1 3H2,(H,18,20)(H2,14,15,16 )/t5-,8-,9+,12+/m0/s1; AMWPZASLDLLQFT-REFFQAGNSA-N |
O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3O)CN; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C OS(=O)(=O)NC(=O)CN)O)O)N; c1nc(c2c(n1)n( cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COS(=O) (=O)NC(=O)CN)O)O)N; NCC(=O)N[S](=O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc 23; NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([ C@H](O)[C@H]1O)n2cnc3c(N)ncnc23 |
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate |
| 22640 | DRW ZINC000095920586 |
8 | C15 H26 N4 O6 S2 | InChI=1S/C15H26N4O6S2/c1- 7-12(11(6-20)8(2)21)19-13 (15(22)23)14(7)26-10-3-9( 17-5-10)4-18-27(16,24)25/ h6-12,14,17-18,21H,3-5H2, 1-2H3,(H,22,23)(H2,16,24, 25)/t7-,8-,9+,10+,11-,12- ,14+/m1/s1; RBKUPZPTQNSPAV-CFINEGTKSA-N |
CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)( =O)=O)C1)C2C; C[C@H]1[C@@H](C(=N[C@H]1[C @H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H]( NC2)CNS(=O)(=O)N; C[C@@H](O)[C@@H](C=O)[ C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N )(=O)=O)C2)[C@@H]1C)C(O)=O; C[CH](O)[CH] (C=O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N) (=O)=O)C2)[CH]1C)C(O)=O; CC1C(C(=NC1C(C= O)C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N |
(2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid; Doripenem(open form, pyrroline tautomer form 2, SP3 connection to Thio as S isomer) |
| 22641 | DRX DB07680 ZINC000028604312 |
1 | C20 H15 Cl N O4 P S | InChI=1S/C20H15ClNO4PS/c2 1-14-6-8-18-16(10-14)17(1 1-28-18)19(27(24,25)26)20 (23)22-15-7-5-12-3-1-2-4- 13(12)9-15/h1-11,19H,(H,2 2,23)(H2,24,25,26)/t19-/m 0/s1; HUJXISJLAPAFBO-IBGZPJMESA-N |
c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)C l)P(=O)(O)O; O[P](O)(=O)[CH](C(=O)Nc1ccc 2ccccc2c1)c3csc4ccc(Cl)cc34; O=C(Nc2cc1c cccc1cc2)C(c3c4cc(Cl)ccc4sc3)P(=O)(O)O; c1ccc2cc(ccc2c1)NC(=O)[C@H](c3csc4c3cc(c c4)Cl)P(=O)(O)O; O[P](O)(=O)[C@H](C(=O)N c1ccc2ccccc2c1)c3csc4ccc(Cl)cc34 |
[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID |
| 22642 | DRY CHEMBL414868 ZINC000016052147 |
1 | C33 H31 N O5 | InChI=1S/C33H31NO5/c1-2-7 -29-28-13-10-26(33(37)23- 8-4-3-5-9-23)20-24(28)11- 15-31(29)38-19-6-17-34-18 -16-25-21-27(12-14-30(25) 34)39-22-32(35)36/h3-5,8- 16,18,20-21H,2,6-7,17,19, 22H2,1H3,(H,35,36); CIJITCGUOBZSCP-UHFFFAOYSA-N |
CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC (=O)O)C(=O)c5ccccc5; CCCc1c(OCCCn2ccc3cc (OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5cccc c5; O=C(c1ccccc1)c5cc4ccc(OCCCn3c2ccc(OC C(=O)O)cc2cc3)c(c4cc5)CCC |
[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID; {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID |
| 22643 | DRZ ZINC000002522549 |
0 | C5 H11 O7 P | InChI=1S/C5H11O7P/c6-2-1- 4(7)5(8)3-12-13(9,10)11/h 2,4-5,7-8H,1,3H2,(H2,9,10 ,11)/t4-,5+/m0/s1; ALQNUOMIEBHXQG-CRCLSJGQSA-N |
C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O; O=P (O)(O)OCC(O)C(O)CC=O; C(C=O)C(C(COP(=O)( O)O)O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)C C=O; O[CH](CO[P](O)(O)=O)[CH](O)CC=O |
3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE |
| 22644 | DS0 ZINC000263621035 |
8 | C3 H7 N2 O5 P | InChI=1S/C3H7N2O5P/c4-2-1 -9-5-3(2)10-11(6,7)8/h2H, 1,4H2,(H2,6,7,8)/t2-/m1/s 1; SFMNESRSKJTEMJ-UWTATZPHSA-N |
N[CH]1CON=C1O[P](O)(O)=O; C1[C@H](C(=NO1 )OP(=O)(O)O)N; O=P(O)(OC1=NOCC1N)O; C1C( C(=NO1)OP(=O)(O)O)N; N[C@@H]1CON=C1O[P]( O)(O)=O |
[(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate |
| 22645 | DS1 ZINC000021298001 |
1 | C4 H5 N3 O | InChI=1S/C4H5N3O/c5-4-6-1 -3(8)2-7-4/h1-2,8H,(H2,5, 6,7); NVYMOVCPYONOSF-UHFFFAOYSA-N |
Nc1ncc(O)cn1; c1c(O)cnc(n1)N; c1c(cnc(n1 )N)O |
2-aminopyrimidin-5-ol |
| 22646 | DS2 ZINC000072107327 |
1 | C27 H38 O5 | InChI=1S/C27H38O5/c1-8-27 (9-2,21-11-13-23(19(4)15- 21)32-17-25(29)30)20-10-1 2-22(18(3)14-20)31-16-24( 28)26(5,6)7/h10-15,24,28H ,8-9,16-17H2,1-7H3,(H,29, 30)/t24-/m0/s1; PMGXXWMCGADHQY-DEOSSOPVSA-N |
CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1) c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1ccc(c(c 1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC (=O)O; CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c (C)c1)c2ccc(OCC(O)=O)c(C)c2; CCC(CC)(c1c cc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC C(=O)O; O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O )C(C)(C)C)c(c2)C)(CC)CC |
{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid |
| 22647 | DS3 ZINC000072106442 |
1 | C30 H44 O5 | InChI=1S/C30H44O5/c1-8-30 (9-2,23-13-15-25(21(3)18- 23)34-17-11-10-12-28(32)3 3)24-14-16-26(22(4)19-24) 35-20-27(31)29(5,6)7/h13- 16,18-19,27,31H,8-12,17,2 0H2,1-7H3,(H,32,33)/t27-/ m0/s1; CWFBRPYCPUENQV-MHZLTWQESA-N |
O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C) (C)C)c(c2)C)(CC)CC; CCC(CC)(c1ccc(c(c1)C )OCCCCC(=O)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O ; CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc (OC[CH](O)C(C)(C)C)c(C)c2; CCC(CC)(c1ccc (c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H ](C(C)(C)C)O; CCC(CC)(c1ccc(OCCCCC(O)=O) c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2 |
5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid |
| 22648 | DS4 CHEMBL2348358 ZINC000059353868 |
1 | C32 H31 F7 O3 | InChI=1S/C32H31F7O3/c1-5- 29(6-2,24-10-9-21(19(3)15 -24)13-14-30(42,31(34,35) 36)32(37,38)39)25-11-12-2 6(20(4)16-25)22-7-8-23(18 -28(40)41)27(33)17-22/h7- 17,42H,5-6,18H2,1-4H3,(H, 40,41)/b14-13+; URXAORZDUZDLDK-BUHFOSPRSA-N |
CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F) c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3 ; CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C( F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O )O; Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc (/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC) CC; CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F )(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)C C(=O)O; CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F )C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O )=O)c(F)c3 |
[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid |
| 22649 | DS5 CHEMBL2365283 ZINC000095595606 |
1 | C29 H32 F6 O5 | InChI=1S/C29H32F6O5/c1-5- 26(6-2,22-9-11-24(19(4)16 -22)40-17-23(36)10-12-25( 37)38)21-8-7-20(18(3)15-2 1)13-14-27(39,28(30,31)32 )29(33,34)35/h7-9,11,15-1 6,23,36,39H,5-6,10,12,17H 2,1-4H3,(H,37,38)/t23-/m0 /s1; BMRRFNRRIWOMAT-QHCPKHFHSA-N |
CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1 )c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2; CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F )(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O; CCC (CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F) F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O; FC( F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CC C(=O)O)c(c2)C)(CC)CC)C(F)(F)F; CCC(CC)(c 1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC (O)(C(F)(F)F)C(F)(F)F)c(C)c2 |
(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid |
| 22650 | DS6 ZINC000072142551 |
1 | C31 H46 O5 | InChI=1S/C31H46O5/c1-8-31 (9-2,24-12-10-23(21(3)18- 24)11-16-28(33)30(5,6)7)2 5-13-15-27(22(4)19-25)36- 20-26(32)14-17-29(34)35/h 10,12-13,15,18-19,26,28,3 2-33H,8-9,11,14,16-17,20H 2,1-7H3,(H,34,35)/t26-,28 -/m0/s1; YAAVVZVAZRPBGF-XCZPVHLTSA-N |
CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c 2ccc(OC[CH](O)CCC(O)=O)c(C)c2; CCC(CC)(c 1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C) OCC(CCC(=O)O)O; CCC(CC)(c1ccc(CC[C@H](O) C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)= O)c(C)c2; CCC(CC)(c1ccc(c(c1)C)CC[C@@H]( C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O )O; O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c 2)C)CCC(O)C(C)(C)C)(CC)CC |
(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid |
| 22651 | DS7 CHEMBL4636951 ZINC000000158647 |
1 | C8 H11 N O2 | InChI=1S/C8H11NO2/c1-5-4- 7(8(10)11)6(2)9(5)3/h4H,1 -3H3,(H,10,11); JTEBLTWGSAXWEE-UHFFFAOYSA-N |
Cn1c(C)cc(C(O)=O)c1C; Cn1c(c(C(O)=O)cc1C )C; Cc1cc(c(n1C)C)C(=O)O |
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid |
| 22652 | DS8 | 12 | C13 H24 O7 | InChI=1S/C13H24O7/c1-6-11 (16)13(18)12(17)9(19-6)3- 7-2-8(5-14)20-10(15)4-7/h 6-18H,2-5H2,1H3/t6-,7+,8- ,9-,10+,11+,12+,13+/m0/s1; ROOQANRWEBNDFF-VBFQFBHJSA-N |
CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)O)O)O; C[ C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@H] 2C[C@H](O[C@H](C2)O)CO)O)O)O; C[CH]1O[CH ](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH]( O)[CH]1O; C[C@@H]1O[C@@H](C[C@@H]2C[C@H] (O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1 O |
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol |
| 22653 | DS9 CHEMBL4112930 DB14769 ZINC000150196116 |
6 | C16 H15 F N4 O | InChI=1S/C16H15FN4O/c1-16 -3-2-4-21(16)7-11-13-12-9 (15(22)20-19-11)5-8(17)6- 10(12)18-14(13)16/h5-6,18 H,2-4,7H2,1H3,(H,20,22)/t 16-/m1/s1; DENYZIUJOTUUNY-MRXNPFEDSA-N |
CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5) F; C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2 [nH]5)F; C[C@]12CCCN1CC3=NNC(=O)c4cc(F)c c5[nH]c2c3c45; C[C]12CCCN1CC3=NNC(=O)c4c c(F)cc5[nH]c2c3c45 |
(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one |
| 22654 | DSA ZINC000003872397 |
0 | C25 H25 N3 O7 | InChI=1S/C25H25N3O7/c1-11 -10-28(16-9-17(29)21-13(1 9(11)16)8-15(27-21)25(31) 35-5)24(30)14-6-12-7-18(3 2-2)22(33-3)23(34-4)20(12 )26-14/h6-9,11,26-27,29H, 10H2,1-5H3/t11-/m0/s1; JMVYAMWFXLCMJM-NSHDSACASA-N |
COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1) C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC1CN (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc 5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O)c1[nH]c 2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5c( c4)cc(OC)c(OC)c5OC; O=C(N3c2cc(O)c1c(cc( C(=O)OC)n1)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC )c4n5; C[C@H]1CN(c2c1c3cc([nH]c3c(c2)O)C (=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC |
4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER; (+)DUOCARMYCIN SA |
| 22655 | DSB DB04560 ZINC000003870974 |
7 | C10 H14 O6 | InChI=1S/C10H14O6/c11-7(3 -5-9(13)14)1-2-8(12)4-6-1 0(15)16/h1-6H2,(H,13,14)( H,15,16); DUAWJQCMZICMIK-UHFFFAOYSA-N |
O=C(CCC(=O)CCC(=O)O)CCC(=O)O; OC(=O)CCC( =O)CCC(=O)CCC(O)=O; C(CC(=O)CCC(=O)O)C(= O)CCC(=O)O |
4,7-DIOXOSEBACIC ACID |
| 22656 | DSC DB07681 |
2 | C12 H25 O3 S | InChI=1S/C12H26O3S/c1-2-3 -4-5-6-7-8-9-10-11-12-16( 13,14)15/h2-12H2,1H3,(H,1 3,14,15)/p-1; LDMOEFOXLIZJOW-UHFFFAOYSA-M |
O=S(=O)([O-])CCCCCCCCCCCC; CCCCCCCCCCCC[ S]([O-])(=O)=O; CCCCCCCCCCCCS(=O)(=O)[O- ] |
DODECANESULFONATE ION |
| 22657 | DSD DB03624 ZINC000002046976 |
17 | C10 H20 N2 O4 | InChI=1S/C10H20N2O4/c1-7( 11)8(12-10(15)16)5-3-2-4- 6-9(13)14/h7-8,12H,2-6,11 H2,1H3,(H,13,14)(H,15,16) /t7-,8+/m0/s1; OQNJZSIPDMTUAJ-JGVFFNPUSA-N |
C[CH](N)[CH](CCCCCC(O)=O)NC(O)=O; O=C(O) CCCCCC(NC(=O)O)C(N)C; CC(C(CCCCCC(=O)O)N C(=O)O)N; C[C@H](N)[C@@H](CCCCCC(O)=O)NC (O)=O; C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O) O)N |
7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID |
| 22658 | DSE ZINC000014696239 |
0 | C4 H9 N O3 | InChI=1S/C4H9NO3/c1-5-3(2 -6)4(7)8/h3,5-6H,2H2,1H3, (H,7,8)/t3-/m1/s1; PSFABYLDRXJYID-GSVOUGTGSA-N |
CN[C@H](CO)C(=O)O; CN[CH](CO)C(O)=O; CN[ C@H](CO)C(O)=O; O=C(O)C(NC)CO; CNC(CO)C( =O)O |
N-METHYL-D-SERINE |
| 22659 | DSF ZINC000003776875 |
5 | C3 H2 F6 O | InChI=1S/C3H2F6O/c4-1(3(7 ,8)9)10-2(5)6/h1-2H/t1-/m 1/s1; DPYMFVXJLLWWEU-PVQJCKRUSA-N |
C(C(F)(F)F)(OC(F)F)F; ether; FC(F)O[CH]( F)C(F)(F)F; [C@H](C(F)(F)F)(OC(F)F)F; FC (F)O[C@@H](F)C(F)(F)F |
(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane; DESFLURANE |
| 22660 | DSG CHEMBL1232369 DB03943 ZINC000001529313 |
13 | C4 H8 N2 O3 | InChI=1S/C4H8N2O3/c5-2(4( 8)9)1-3(6)7/h2H,1,5H2,(H2 ,6,7)(H,8,9)/t2-/m1/s1; DCXYFEDJOCDNAF-UWTATZPHSA-N |
C([C@H](C(=O)O)N)C(=O)N; O=C(N)CC(N)C(=O )O; N[C@H](CC(N)=O)C(O)=O; N[CH](CC(N)=O )C(O)=O; C(C(C(=O)O)N)C(=O)N |
D-ASPARAGINE |
| 22661 | DSH CHEMBL538693 ZINC000005163039 |
8 | C13 H20 N6 O3 S | InChI=1S/C13H20N6O3S/c14- 2-1-3-23-4-7-9(20)10(21)1 3(22-7)19-6-18-8-11(15)16 -5-17-12(8)19/h5-7,9-10,1 3,20-21H,1-4,14H2,(H2,15, 16,17)/t7-,9-,10-,13-/m1/ s1; FUSRAALGPJJIRO-QYVSTXNMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O) N; NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23; NCCCSC[CH]1O[CH]([CH](O )[CH]1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c 2)C3OC(C(O)C3O)CSCCCN)N; c1nc(c2c(n1)n(c n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O )O)N |
5'-S-(3-aminopropyl)-5'-thioadenosine |
| 22662 | DSI ZINC000006468329 |
0 | C22 H19 N3 O4 | InChI=1S/C22H19N3O4/c1-11 -10-25(21(27)15-7-12-5-3- 4-6-14(12)23-15)17-9-18(2 6)20-13(19(11)17)8-16(24- 20)22(28)29-2/h3-9,11,23- 24,26H,10H2,1-2H3/t11-/m1 /s1; SVXVQSGKGYZESS-LLVKDONJSA-N |
O=C(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc 4ccccc4n5)C; COC(=O)c1[nH]c2c(O)cc3N(C[C H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4; CC1CN (c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc 5ccccc5[nH]4; C[C@@H]1CN(c2c1c3cc([nH]c3 c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4; CO C(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C (=O)c4[nH]c5ccccc5c4 |
4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER; (+)DUOCARMYCIN SA-INDOLE |
| 22663 | DSJ ZINC000000157818 |
4 | C8 H9 N O2 | InChI=1S/C8H9NO2/c1-5(10) 7-3-2-6(9)4-8(7)11/h2-4,1 1H,9H2,1H3; QQZFVONVJPXCSQ-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1O)N; c1(O)cc(ccc1C(=O)C)N ; CC(=O)c1ccc(N)cc1O |
1-(4-amino-2-hydroxyphenyl)ethan-1-one |
| 22664 | DSK CHEMBL1232371 ZINC000058638465 |
1 | C12 H25 O9 S | InChI=1S/C12H25O9S/c13-1- 5(15)10(19)12(21)11(20)7( 17)4-22-3-6(16)9(18)8(22) 2-14/h5-21H,1-4H2/q+1/t5- ,6+,7+,8+,9-,10+,11+,12+, 22-/m0/s1; JWOANRNVWBCYDC-RRTSSKPOSA-N |
C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H] ([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)CO)O)O ; OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C [S+]1C[CH](O)[CH](O)[CH]1CO; C1C(C(C([S+ ]1CC(C(C(C(C(CO)O)O)O)O)O)CO)O)O; OC[C@H ](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[ S@+]1C[C@@H](O)[C@H](O)[C@H]1CO |
(2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name) |
| 22665 | DSL ZINC000062237514 |
8 | C50 H83 O4 P | InChI=1S/C50H83O4P/c1-41( 2)21-12-22-42(3)23-13-24- 43(4)25-14-26-44(5)27-15- 28-45(6)29-16-30-46(7)31- 17-32-47(8)33-18-34-48(9) 35-19-36-49(10)37-20-38-5 0(11)39-40-54-55(51,52)53 /h21,23,25,27,29,31,33,35 ,37,39H,12-20,22,24,26,28 ,30,32,34,36,38,40H2,1-11 H3,(H2,51,52,53)/b42-23+, 43-25-,44-27-,45-29-,46-3 1-,47-33-,48-35-,49-37-,5 0-39-; XBEJBEIXLWRYBT-DJNGBRKISA-N |
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\ C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\ C(C)=C/CC\C(C)=C/CO[P](O)(O)=O; CC(=CCC/ C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/ C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O )/C)/C)/C)/C)/C)/C)/C)/C)/C)C; CC(C)=CCC C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O )=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=C CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C) C)C)C)C)C)C)C)C |
MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE |
| 22666 | DSM CHEMBL72 DB01151 ZINC000001530611 |
21 | C18 H22 N2 | InChI=1S/C18H22N2/c1-19-1 3-6-14-20-17-9-4-2-7-15(1 7)11-12-16-8-3-5-10-18(16 )20/h2-5,7-10,19H,6,11-14 H2,1H3; HCYAFALTSJYZDH-UHFFFAOYSA-N |
CNCCCN1c2ccccc2CCc3ccccc13; c1cc3c(cc1)C Cc2c(cccc2)N3CCCNC; CNCCCN1c2ccccc2CCc3c 1cccc3 |
3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE; Desipramine; Norpramin |
| 22667 | DSN CHEMBL285123 DB03929 ZINC000000895342 |
38 | C3 H7 N O3 | InChI=1S/C3H7NO3/c4-2(1-5 )3(6)7/h2,5H,1,4H2,(H,6,7 )/t2-/m1/s1; MTCFGRXMJLQNBG-UWTATZPHSA-N |
N[CH](CO)C(O)=O; C([C@H](C(=O)O)N)O; N[C @H](CO)C(O)=O; C(C(C(=O)O)N)O; O=C(O)C(N )CO |
D-SERINE |
| 22668 | DSO DB03031 |
4 | C31 H45 N3 O3 S | InChI=1S/C31H45N3O3S/c1-3 4(2)28-13-9-12-27-26(28)1 1-10-14-29(27)38(36,37)33 -16-8-6-4-3-5-7-15-32-30( 35)31-20-23-17-24(21-31)1 9-25(18-23)22-31/h9-14,23 -25,33H,3-8,15-22H2,1-2H3 ,(H,32,35)/t23-,24+,25-,3 1-; FZFMMSSQQXCBGM-HTNXFJBJSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC( =O)C34CC5CC(C3)CC(C5)C4; CN(C)c1cccc2c1c ccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C C(C5)C3)C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc 2)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5 |
ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE |
| 22669 | DSP CHEMBL29757 DB02655 |
0 | C4 H7 N O4 | InChI=1/C4H7NO4/c5-2(4(8) 9)1-3(6)7/h2H,1,5H2,(H,6, 7)(H,8,9)/t2-/m1/s1/f/h6, 8H; CKLJMWTZIZZHCS-UNARHQRYDP |
C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)= O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O )N)C(=O)O; O=C(O)CC(N)C(=O)O |
D-ASPARTIC ACID |
| 22670 | DSQ | 11 | C13 H24 O8 | InChI=1S/C13H24O8/c1-5-10 (16)13(19)12(18)7(20-5)2- 6-3-9(15)21-8(4-14)11(6)1 7/h5-19H,2-4H2,1H3/t5-,6+ ,7-,8+,9+,10+,11-,12+,13+ /m0/s1; DUFGPMLQNGKXRP-CRMQZNGFSA-N |
CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)O)O)O)O; C [C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](C O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O; C[C H]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[ CH](O)[CH](O)[CH]1O; C[C@H]1[C@H]([C@H]( [C@@H]([C@@H](O1)C[C@@H]2C[C@@H](O[C@@H] ([C@H]2O)CO)O)O)O)O |
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol |
| 22671 | DSR ZINC000005888595 |
0 | C6 H12 O3 S | InChI=1S/C6H12O3S/c1-3-6( 10)4(7)2-5(8)9-3/h3-8,10H ,2H2,1H3/t3-,4+,5-,6-/m1/ s1; PYIPBDQDMFBTIQ-JGWLITMVSA-N |
CC1C(C(CC(O1)O)O)S; C[C@@H]1[C@H]([C@H]( C[C@@H](O1)O)O)S; C[CH]1O[CH](O)C[CH](O) [CH]1S; C[C@H]1O[C@@H](O)C[C@H](O)[C@@H] 1S; SC1C(OC(O)CC1O)C |
2,6-dideoxy-4-thio-beta-D-allopyranose; 2,6-dideoxy-4-thio-beta-D-allose; 2,6-dideoxy-4-thio-D-allose; 2,6-dideoxy-4-thio-allose |
| 22672 | DSS DB02311 ZINC000001731100 |
2 | C3 H8 O S2 | InChI=1S/C3H8OS2/c1-5-3-6 (2)4/h3H2,1-2H3/t6-/m0/s1; OTKFCIVOVKCFHR-LURJTMIESA-N |
CSCS(=O)C; (S)-sulfoxide; CSC[S@](C)=O; CSC[S@@](=O)C; CSC[S](C)=O |
METHYL METHYLSULFINYLMETHYL SULFIDE |
| 22673 | DST | 114 | C5 H12 O6 P2 S | InChI=1S/C5H12O6P2S/c1-5( 2)3-4-14-13(9,10)11-12(6, 7)8/h3H,4H2,1-2H3,(H,9,10 )(H2,6,7,8); ZWFWSISPSBLNGO-UHFFFAOYSA-N |
CC(=CCSP(=O)(O)OP(=O)(O)O)C; CC(=CCS[P@@ ](=O)(O)OP(=O)(O)O)C; OP(O)(=O)OP(O)(=O) SC\C=C(\C)C; CC(C)=CCS[P](O)(=O)O[P](O)( O)=O |
DIMETHYLALLYL S-THIOLODIPHOSPHATE; DMASPP; DMAPP; DMADP; Dimethylallyl pyrophosphate; dimethylallyl diphosphate; isoprenyl pyrophosphate |
| 22674 | DSU ZINC000016052022 |
3 | C22 H40 O12 | InChI=1S/C22H40O12/c1-3-4 -5-6-7-8-9-10-14(24)31-11 -13-15(25)19(29)22(12-23, 33-13)34-21-18(28)16(26)1 7(27)20(30-2)32-21/h13,15 -21,23,25-29H,3-12H2,1-2H 3/t13-,15-,16+,17+,18+,19 +,20-,21-,22+/m1/s1; GCKKEFVHVGTJPT-PZOSHJPSSA-N |
CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C( C(O2)OC)O)O)O)O)O; CCCCCCCCCC(=O)OC[C@H] 1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[ C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O; CCCCC CCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC) [CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCC CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1) (CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2 )OC)O)O)O)O)O; O=C(OCC2OC(OC1OC(OC)C(O)C (O)C1O)(CO)C(O)C2O)CCCCCCCCC |
((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE |
| 22675 | DSV DB07683 ZINC000053683149 |
1 | C17 H17 N O4 S2 | InChI=1S/C17H17NO4S2/c1-1 0(2)16(17(19)20)18-24(21, 22)11-7-8-13-12-5-3-4-6-1 4(12)23-15(13)9-11/h3-10, 16,18H,1-2H3,(H,19,20)/t1 6-/m0/s1; RZWYSEXQXOXWKA-INIZCTEOSA-N |
CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc 2c1; CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3c cccc23)c1)C(O)=O; CC(C)[C@@H](C(=O)O)NS( =O)(=O)c1ccc2c3ccccc3sc2c1; CC(C)[CH](N[ S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O; O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C( C)C |
N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine |
| 22676 | DSX CHEMBL279786 DB03880 |
0 | C23 H31 N3 O4 S2 | InChI=1/C23H31N3O4S2/c1-1 5(2)12-17(18(22(28)26-30) 14-32-20-10-7-11-31-20)21 (27)25-19(23(29)24-3)13-1 6-8-5-4-6-9-16/h4-11,15,1 7-19,30H,12-14H2,1-3H3,(H ,24,29)(H,25,27)(H,26,28) /t17-,18+,19+/m1/s1/f/h24 -26H; XFILPEOLDIKJHX-OOIVNDIFDV |
CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC (C)C)[CH](CSc2sccc2)C(=O)NO |
BATIMASTAT; BB-99 |
| 22677 | DSY DB07684 ZINC000006388560 |
0 | C12 H13 N O3 S | InChI=1S/C12H13NO3S/c1-13 (2)12-5-3-4-9-8-10(17(14, 15)16)6-7-11(9)12/h3-8H,1 -2H3,(H,14,15,16); VENHBDIMAAXWKI-UHFFFAOYSA-N |
CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O; CN(C) c1cccc2c1ccc(c2)S(=O)(=O)O; O=S(=O)(O)c1 ccc2c(c1)cccc2N(C)C |
5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID |
| 22678 | DSZ CHEMBL1163057 ZINC000014967079 |
14 | C14 H19 N7 O9 S | InChI=1S/C14H19N7O9S/c15- 5(1-7(22)23)13(26)20-31(2 7,28)29-2-6-9(24)10(25)14 (30-6)21-4-19-8-11(16)17- 3-18-12(8)21/h3-6,9-10,14 ,24-25H,1-2,15H2,(H,20,26 )(H,22,23)(H2,16,17,18)/t 5-,6+,9+,10+,14+/m0/s1; KMRBRMHHDAUXAY-UFIIOMENSA-N |
N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@ @H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; c 1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(= O)NC(=O)[C@H](CC(=O)O)N)O)O)N; O=C(O)CC( N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N )C(O)C3O |
5'-O-(L-alpha-aspartylsulfamoyl)adenosine |
| 22679 | DT CHEMBL394429 DB01643 ZINC000001678872 |
19 | C10 H15 N2 O8 P | InChI=1S/C10H15N2O8P/c1-5 -3-12(10(15)11-9(5)14)8-2 -6(13)7(20-8)4-19-21(16,1 7)18/h3,6-8,13H,2,4H2,1H3 ,(H,11,14,15)(H2,16,17,18 )/t6-,7+,8+/m0/s1; GYOZYWVXFNDGLU-XLPZGREQSA-N |
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 |
| 22680 | DT0 | 1 | C32 H54 N10 O5 | InChI=1S/C32H54N10O5/c33- 15-4-1-11-24-29(45)37-17- 6-3-13-25(42-32(35)36)30( 46)38-18-8-14-27(43)39-21 -23-10-7-9-22(19-23)20-28 (44)40-26(31(47)41-24)12- 2-5-16-34/h7,9-10,19,24-2 6H,1-6,8,11-18,20-21,33-3 4H2,(H,37,45)(H,38,46)(H, 39,43)(H,40,44)(H,41,47)( H4,35,36,42)/t24-,25+,26- /m0/s1; YJXCERDQNKQGCK-NXCFDTQHSA-N |
c1cc2cc(c1)CNC(=O)CCCNC(=O)C(CCCCNC(=O)C (NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N; [ H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(= O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCCNC1= O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)Cc2cccc(C NC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN )NC1=O)NC(N)=N)c2; NCCCC[C@@H]1NC(=O)Cc2 cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C @H](CCCCN)NC1=O)NC(N)=N)c2 |
1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine |
| 22681 | DT1 CHEMBL206109 DB07685 ZINC000014948094 |
1 | C18 H22 N6 O3 S | InChI=1S/C18H22N6O3S/c19- 28(25,26)15-8-6-14(7-9-15 )22-16-10-17(23-18-20-12- 21-24(16)18)27-11-13-4-2- 1-3-5-13/h6-10,12-13,22H, 1-5,11H2,(H2,19,25,26); NMAZGYDYIYLSLJ-UHFFFAOYSA-N |
c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O )(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCC C3)nc4ncnn24)cc1; O=S(=O)(N)c1ccc(cc1)Nc 2cc(nc3ncnn23)OCC4CCCCC4 |
4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE |
| 22682 | DT2 CHEMBL203569 DB07686 ZINC000014948100 |
1 | C17 H21 N7 O2 S | InChI=1S/C17H21N7O2S/c18- 27(25,26)14-8-6-13(7-9-14 )22-16-10-15(21-12-4-2-1- 3-5-12)23-17-19-11-20-24( 16)17/h6-12,22H,1-5H2,(H2 ,18,25,26)(H,19,20,21,23); VPOGRVWIIVMWRI-UHFFFAOYSA-N |
c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O) (=O)N; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn 23)NC4CCCCC4; N[S](=O)(=O)c1ccc(Nc2cc(NC 3CCCCC3)nc4ncnn24)cc1 |
4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE |
| 22683 | DT3 | 1 | C4 H9 O5 S2 | InChI=1S/C4H10O5S2/c5-3(1 -10)4(6)2-11(7,8)9/h3-6,1 0H,1-2H2,(H,7,8,9)/p-1/t3 -,4-/m1/s1; BJXWUWDPCVAQDI-QWWZWVQMSA-M |
C([C@H]([C@@H](CS(=O)(=O)[O-])O)O)S; O[C @H](CS)[C@H](O)C[S]([O-])(=O)=O; C(C(C(C S(=O)(=O)[O-])O)O)S; O=S([O-])(=O)CC(O)C (O)CS; O[CH](CS)[CH](O)C[S]([O-])(=O)=O |
(2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE |
| 22684 | DT4 CHEMBL380331 DB07687 |
1 | C17 H22 N8 O2 S | InChI=1S/C17H22N8O2S/c18- 11-1-3-12(4-2-11)22-15-9- 16(25-17(24-15)20-10-21-2 5)23-13-5-7-14(8-6-13)28( 19,26)27/h5-12,23H,1-4,18 H2,(H2,19,26,27)(H,20,21, 22,24)/t11-,12-; LVRKQJAEQWVSCM-HAQNSBGRSA-N |
N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S] (N)(=O)=O)n4ncnc4n2; c1cc(ccc1Nc2cc(nc3n 2ncn3)NC4CCC(CC4)N)S(=O)(=O)N; N[CH]1CC[ CH](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4 ncnc4n2; O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3nc nn23)NC4CCC(N)CC4 |
4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE |
| 22685 | DT5 CHEMBL203407 DB07688 ZINC000014948097 |
3 | C17 H20 N6 O3 S | InChI=1S/C17H20N6O3S/c18- 27(24,25)14-8-6-12(7-9-14 )21-15-10-16(22-17-19-11- 20-23(15)17)26-13-4-2-1-3 -5-13/h6-11,13,21H,1-5H2, (H2,18,24,25); RPJIMTALCNCQLV-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OC4C CCCC4; c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC 4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(Nc2cc(OC 3CCCCC3)nc4ncnn24)cc1 |
4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE |
| 22686 | DT6 ZINC000038792235 |
19 | C10 H18 N2 O6 | InChI=1S/C10H18N2O6/c1-4( 14)11-7-6(3-13)18-10(17)8 (9(7)16)12-5(2)15/h6-10,1 3,16-17H,3H2,1-2H3,(H,11, 14)(H,12,15)/t6-,7-,8-,9+ ,10-/m1/s1; VNVBLPSANNIIQI-GRDBIXFFSA-N |
CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1 O)NC(=O)C)O)CO; CC(=O)N[C@H]1[C@H](O)O[C @H](CO)[C@@H](NC(C)=O)[C@@H]1O; CC(=O)NC 1C(OC(C(C1O)NC(=O)C)O)CO; CC(=O)N[CH]1[C H](O)O[CH](CO)[CH](NC(C)=O)[CH]1O; O=C(N C1C(OC(O)C(NC(=O)C)C1O)CO)C |
2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose; 2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose; 2,4-bisacetamido-2,4-dideoxy-beta-D-glucose; 2,4-bisacetamido-2,4-dideoxy-D-glucose; 2,4-bisacetamido-2,4-dideoxy-glucose |
| 22687 | DT7 CHEMBL1089044 ZINC000036924410 |
2 | C11 H16 N2 O4 S | InChI=1S/C11H16N2O4S/c1-1 6-10-5-8-3-4-13(18(12,14) 15)7-9(8)6-11(10)17-2/h5- 6H,3-4,7H2,1-2H3,(H2,12,1 4,15); YDCHIXAESCPAOW-UHFFFAOYSA-N |
COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O; COc1cc 2c(cc1OC)CN(CC2)S(=O)(=O)N; COc1cc2c(cc1 OC)C[N@@](CC2)S(=O)(=O)N; O=S(=O)(N)N2Cc 1c(cc(OC)c(OC)c1)CC2 |
6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide |
| 22688 | DT8 CHEMBL479863 ZINC000024745003 |
1 | C26 H31 Cl N6 O3 S | InChI=1S/C26H31ClN6O3S/c1 -32(2)26(36)14-4-6-18(29- 23(34)21-12-15-10-16(27)5 -7-17(15)28-21)20(11-14)3 0-24(35)25-31-19-8-9-33(3 )13-22(19)37-25/h5,7,10,1 2,14,18,20,28H,4,6,8-9,11 ,13H2,1-3H3,(H,29,34)(H,3 0,35)/t14-,18-,20+/m0/s1; SZBHQQIIGORYND-ADLFWFRXSA-N |
CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc 5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2n c(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4 [nH]c5ccc(Cl)cc5c4)C(=O)N(C)C; Clc1cc2cc (nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O) c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2)C (=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5c c(ccc5[nH]4)Cl)C(=O)N(C)C)C1; CN1CCc2nc( sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O )c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C |
N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE; (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE |
| 22689 | DT9 ZINC000049110145 |
1 | C12 H18 N2 O4 S | InChI=1S/C12H18N2O4S/c1-8 -10-7-12(18-3)11(17-2)6-9 (10)4-5-14(8)19(13,15)16/ h6-8H,4-5H2,1-3H3,(H2,13, 15,16)/t8-/m0/s1; GUJQIHRSATWPQA-QMMMGPOBSA-N |
COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O; O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C; C Oc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O; C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)O C; CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC |
(1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide |
| 22690 | DTA CHEMBL561654 ZINC000016052163 |
2 | C20 H24 N10 O6 S2 | InChI=1S/C20H24N10O6S2/c2 1-15-9-17(25-3-23-15)29(5 -27-9)19-13(33)11(31)7(35 -19)1-37-38-2-8-12(32)14( 34)20(36-8)30-6-28-10-16( 22)24-4-26-18(10)30/h3-8, 11-14,19-20,31-34H,1-2H2, (H2,21,23,25)(H2,22,24,26 )/t7-,8-,11-,12-,13-,14-, 19-,20-/m1/s1; HYGRWPFOTXXMNB-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CSSC[C@@H]4[C@H]([C@H]([C@@H](O4) n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CSSC[CH]4O[CH]([CH](O)[CH]4 O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; n2c1c( ncnc1n(c2)C3OC(C(O)C3O)CSSCC6OC(n4c5ncnc (N)c5nc4)C(O)C6O)N; c1nc(c2c(n1)n(cn2)C3 C(C(C(O3)CSSCC4C(C(C(O4)n5cnc6c5ncnc6N)O )O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]( CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6 c(N)ncnc56)[C@@H](O)[C@H]3O |
(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL]; DI-(5'-THIOADENOSINE) |
| 22691 | DTB CHEMBL1232381 DB03775 ZINC000094437777 |
31 | C10 H18 N2 O3 | InChI=1S/C10H18N2O3/c1-7- 8(12-10(15)11-7)5-3-2-4-6 -9(13)14/h7-8H,2-6H2,1H3, (H,13,14)(H2,11,12,15)/t7 -,8+/m0/s1; AUTOLBMXDDTRRT-JGVFFNPUSA-N |
CC1C(NC(=O)N1)CCCCCC(=O)O; C[C@H]1[C@H]( NC(=O)N1)CCCCCC(=O)O; C[C@@H]1NC(=O)N[C@ @H]1CCCCCC(O)=O; C1(=O)NC(C(N1)C)CCCCCC( =O)O; C[CH]1NC(=O)N[CH]1CCCCCC(O)=O |
6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID; D-DESTHIOBIOTIN |
| 22692 | DTC DB04392 ZINC000012504328 |
26 | C19 H12 O6 | InChI=1S/C19H12O6/c20-16- 10-5-1-3-7-14(10)24-18(22 )12(16)9-13-17(21)11-6-2- 4-8-15(11)25-19(13)23/h1- 8,12-13H,9H2/t12-,13+; HIZKPJUTKKJDGA-BETUJISGSA-N |
c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4cccc c4OC3=O; O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C( =O)Oc4ccccc4C3=O; O=C1Oc2ccccc2C(=O)[C@H ]1C[C@@H]3C(=O)Oc4ccccc4C3=O; O=C1c4cccc c4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3 |
BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]; DICOUMAROL |
| 22693 | DTD DB01822 ZINC000004095547 |
0 | C4 H8 O2 S2 | InChI=1S/C4H8O2S2/c5-3-1- 7-8-2-4(3)6/h3-6H,1-2H2/t 3-,4-/m0/s1; YPGMOWHXEQDBBV-IMJSIDKUSA-N |
O[CH]1CSSC[CH]1O; C1[C@@H]([C@H](CSS1)O) O; OC1CSSCC1O; O[C@H]1CSSC[C@@H]1O; C1C( C(CSS1)O)O |
DITHIANE DIOL |
| 22694 | DTE ZINC000013386796 |
1 | C11 H11 Cl N2 O2 | InChI=1S/C11H11ClN2O2/c12 -8-3-1-2-7-6(5-14-10(7)8) 4-9(13)11(15)16/h1-3,5,9, 14H,4,13H2,(H,15,16)/t9-/ m1/s1; DMQFGLHRDFQKNR-SECBINFHSA-N |
c1cc2c(c[nH]c2c(c1)Cl)C[C@H](C(=O)O)N; N [C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1cc 2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](Cc1 c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)Cc2 c1cccc(Cl)c1nc2 |
7-CL-D-TRYPTOPHAN |
| 22695 | DTF CHEMBL291678 DB03276 ZINC000029552795 |
1 | C37 H45 N4 O7 P | InChI=1S/C37H45N4O7P/c38- 33(42)22-32-35(44)39-23-2 6(20-30-12-7-10-28-9-2-3- 13-31(28)30)8-6-11-29(27- 16-14-25(15-17-27)24-49(4 6,47)48)21-34(43)41-37(36 (45)40-32)18-4-1-5-19-37/ h2-3,6-7,9-17,26,29,32H,1 ,4-5,8,18-24H2,(H2,38,42) (H,39,44)(H,40,45)(H,41,4 3)(H2,46,47,48)/b11-6+/t2 6-,29-,32-/m0/s1; RHYFMOCFCFUTNH-GZNVFMSSSA-N |
c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC 4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP( =O)(O)O; NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC( =O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34 )c5ccc(C[P](O)(O)=O)cc5; NC(=O)C[C@@H]1N C(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H]( CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)= O)cc5; c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@ @H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC 3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O; O=P(O)(O )Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC (=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5 |
4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID |
| 22696 | DTG CHEMBL1232385 ZINC000000388597 |
0 | C6 H12 O2 | InChI=1S/C6H12O2/c1-6(2,3 )4-5(7)8/h4H2,1-3H3,(H,7, 8); MLMQPDHYNJCQAO-UHFFFAOYSA-N |
CC(C)(C)CC(O)=O; CC(C)(C)CC(=O)O; O=C(O) CC(C)(C)C |
DES-AMINO T-BUTYL GLYCINE |
| 22697 | DTH CHEMBL1232386 ZINC000001747073 |
9 | C4 H9 N O3 | InChI=1S/C4H9NO3/c1-2(6)3 (5)4(7)8/h2-3,6H,5H2,1H3, (H,7,8)/t2-,3+/m0/s1; AYFVYJQAPQTCCC-STHAYSLISA-N |
C[C@@H]([C@H](C(=O)O)N)O; C[C@H](O)[C@@H ](N)C(O)=O; O=C(O)C(N)C(O)C; CC(C(C(=O)O )N)O; C[CH](O)[CH](N)C(O)=O |
D-THREONINE |
| 22698 | DTI CHEMBL1232387 ZINC000001715414 |
1 | C5 H8 N S | InChI=1S/C5H8NS/c1-5-3-7- 4-6(5)2/h3-4H,1-2H3/q+1; RHRPPNDIWVFSRX-UHFFFAOYSA-N |
s1cc([n+](c1)C)C; Cc1csc[n+]1C | 3,4-DIMETHYLTHIAZOLIUM ION |
| 22699 | DTJ | 1 | C33 H36 N6 O5 | InChI=1S/C33H36N6O5/c1-33 (2,3)23-11-8-21(9-12-23)3 0(41)36-26-7-5-6-24(25(26 )20-40)27-18-28(32(43)38( 4)37-27)35-29-13-10-22(19 -34-29)31(42)39-14-16-44- 17-15-39/h5-13,18-19,40H, 14-17,20H2,1-4H3,(H,34,35 )(H,36,41); SXPUZMXHGHCZEG-UHFFFAOYSA-N |
CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2 )Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C; CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3= NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C ; CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1 =O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO |
4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide |
| 22700 | DTK | 12 | C14 H26 O8 | InChI=1S/C14H26O8/c1-6-11 (16)14(19)13(18)8(21-6)3- 7-4-10(20-2)22-9(5-15)12( 7)17/h6-19H,3-5H2,1-2H3/t 6-,7+,8-,9+,10-,11+,12-,1 3+,14+/m0/s1; ZKQNJYZBKMAROQ-UDZHPATASA-N |
CO[C@@H]1C[C@@H](C[C@@H]2O[C@@H](C)[C@@H ](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO) O1; CC1C(C(C(C(O1)CC2CC(OC(C2O)CO)OC)O)O )O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1) C[C@@H]2C[C@H](O[C@@H]([C@H]2O)CO)OC)O)O )O; CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[C H](O)[CH]2O)[CH](O)[CH](CO)O1 |
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol |
| 22701 | DTL DB03278 ZINC000000895271 |
9 | C4 H10 O4 | InChI=1S/C4H10O4/c5-1-3(7 )4(8)2-6/h3-8H,1-2H2/t3-, 4-/m0/s1; UNXHWFMMPAWVPI-IMJSIDKUSA-N |
OC[C@H](O)[C@@H](O)CO; OC[CH](O)[CH](O)C O; C([C@@H]([C@H](CO)O)O)O; C(C(C(CO)O)O )O |
L-TREITOL |
| 22702 | DTM CHEMBL32190 DB02919 ZINC000002047693 |
2 | C18 H22 N6 O3 | InChI=1S/C18H22N6O3/c1-24 (9-10-5-13(25-2)15(27-4)1 4(6-10)26-3)11-7-12-16(19 )22-18(20)23-17(12)21-8-1 1/h5-8H,9H2,1-4H3,(H4,19, 20,21,22,23); PUOZHLHNKHRTOW-UHFFFAOYSA-N |
n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)c(OC)c(OC )c3)C; COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2) cc(OC)c1OC; CN(Cc1cc(c(c(c1)OC)OC)OC)c2c c3c(nc(nc3nc2)N)N |
2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE |
| 22703 | DTN | 10 | O4 S2 | InChI=1S/H2O4S2/c1-5(2)6( 3)4/h(H,1,2)(H,3,4)/p-2; GRWZHXKQBITJKP-UHFFFAOYSA-L |
[O-]S(=O)S(=O)[O-]; [O-]S(=O)S([O-])=O; [O-][S](=O)[S]([O-])=O |
DITHIONITE |
| 22704 | DTO ZINC000006360530 |
3 | C4 H10 O3 S2 | InChI=1S/C4H10O3S2/c5-3(1 -8)4(6)2-9-7/h3-8H,1-2H2/ t3-,4-/m1/s1; MFLGZMZEMVZQCC-QWWZWVQMSA-N |
OSC[C@@H](O)[C@H](O)CS; SCC(O)C(O)CSO; C (C(C(CSO)O)O)S; OSC[CH](O)[CH](O)CS; C([ C@H]([C@@H](CSO)O)O)S |
1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL |
| 22705 | DTP CHEMBL335538 DB03222 ZINC000008215662 |
1059 | C10 H16 N5 O12 P3 | InChI=1S/C10H16N5O12P3/c1 1-9-8-10(13-3-12-9)15(4-1 4-8)7-1-5(16)6(25-7)2-24- 29(20,21)27-30(22,23)26-2 8(17,18)19/h3-7,16H,1-2H2 ,(H,20,21)(H,22,23)(H2,11 ,12,13)(H2,17,18,19)/t5-, 6+,7+/m0/s1; SUYVUBYJARFZHO-RRKCRQDMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3 )CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O) N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[ P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1n c(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O )(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@H ]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O) (=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)O P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
2'-DEOXYADENOSINE 5'-TRIPHOSPHATE |
| 22706 | DTQ CHEMBL127907 DB03365 ZINC000003828650 |
6 | C16 H15 N3 O3 | InChI=1S/C16H15N3O3/c1-21 -14-7-12-13(8-15(14)22-2) 17-9-18-16(12)19-10-4-3-5 -11(20)6-10/h3-9,20H,1-2H 3,(H,17,18,19); BNDYIYYKEIXHNK-UHFFFAOYSA-N |
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC; n2c1c( cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3; COc1cc 2c(cc1OC)ncnc2Nc3cccc(c3)O |
4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE |
| 22707 | DTR CHEMBL292303 DB03225 ZINC000000083317 |
16 | C11 H12 N2 O2 | InChI=1S/C11H12N2O2/c12-9 (11(14)15)5-7-6-13-10-4-2 -1-3-8(7)10/h1-4,6,9,13H, 5,12H2,(H,14,15)/t9-/m1/s 1; QIVBCDIJIAJPQS-SECBINFHSA-N |
O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c [nH]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc 12)C(O)=O; N[C@H](Cc1c[nH]c2ccccc12)C(O) =O; c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N |
D-TRYPTOPHAN |
| 22708 | DTS ZINC000008615085 |
1 | C14 H12 O3 S | InChI=1S/C14H12O3S/c15-14 (16)13-9-5-4-6-11(13)10-1 8(17)12-7-2-1-3-8-12/h1-9 H,10H2,(H,15,16)/t18-/m0/ s1; NNURJXUOUNBQCY-SFHVURJKSA-N |
c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O; OC(=O)c1 ccccc1C[S@](=O)c2ccccc2; OC(=O)c1ccccc1C [S](=O)c2ccccc2; c1cc(ccc1)S(Cc2ccccc2C( =O)O)=O |
2-{[(S)-phenylsulfinyl]methyl}benzoic acid; 2-{[(S)-benzenesulfinyl]methyl}benzoic acid |
| 22709 | DTT CHEMBL406270 DB04447 ZINC000000895149 |
0 | C4 H10 O2 S2 | InChI=1S/C4H10O2S2/c5-3(1 -7)4(6)2-8/h3-8H,1-2H2/t3 -,4-/m0/s1; VHJLVAABSRFDPM-IMJSIDKUSA-N |
O[C@@H](CS)[C@@H](O)CS; O[CH](CS)[CH](O) CS; C(C(C(CS)O)O)S; C([C@@H]([C@H](CS)O) O)S; SCC(O)C(O)CS |
2,3-DIHYDROXY-1,4-DITHIOBUTANE; 1,4-DITHIOTHREITOL |
| 22710 | DTU CHEMBL1232391 DB01692 ZINC000012341762 |
0 | C4 H10 O2 S2 | InChI=1S/C4H10O2S2/c5-3(1 -7)4(6)2-8/h3-8H,1-2H2/t3 -,4+; VHJLVAABSRFDPM-ZXZARUISSA-N |
C([C@H]([C@H](CS)O)O)S; O[C@H](CS)[C@@H] (O)CS; O[CH](CS)[CH](O)CS; C(C(C(CS)O)O) S; SCC(O)C(O)CS |
(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL |
| 22711 | DTV CHEMBL1232392 DB02184 ZINC000003852211 |
0 | C4 H10 O2 S2 | InChI=1S/C4H10O2S2/c5-3(1 -7)4(6)2-8/h3-8H,1-2H2/t3 -,4-/m1/s1; VHJLVAABSRFDPM-QWWZWVQMSA-N |
C([C@H]([C@@H](CS)O)O)S; O[CH](CS)[CH](O )CS; O[C@H](CS)[C@H](O)CS; C(C(C(CS)O)O) S; SCC(O)C(O)CS |
(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL |
| 22712 | DTW | 1 | C14 H21 N10 O4 S | InChI=1S/C14H20N10O4S/c15 -11-8-12(19-5-18-11)24(14 (21-8)29-3-1-2-7(25)22-16 )13-10(27)9(26)6(28-13)4- 20-23-17/h5-6,9-10,13,16, 26-27H,1-4H2,(H4,15,17,18 ,19,20)/p+1/t6-,9-,10-,13 -/m1/s1; PSBUMRASHOCLGO-ZRFIDHNTSA-O |
c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@ @H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N; c1n c(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)C N=[N+]=N)O)O)N; NNC(=O)CCCSc1nc2c(N)ncnc 2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O; N NC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H]( CN=[N+]=N)[C@@H](O)[C@H]3O |
[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium |
| 22713 | DTX CHEMBL1453 DB04177 ZINC000003875959 |
4 | C23 H34 O4 | InChI=1S/C23H34O4/c1-21-8 -5-16(24)12-15(21)3-4-19- 18(21)6-9-22(2)17(7-10-23 (19,22)26)14-11-20(25)27- 13-14/h11,15-19,24,26H,3- 10,12-13H2,1-2H3/t15-,16+ ,17-,18+,19-,21+,22-,23+/ m1/s1; XZTUSOXSLKTKJQ-CESUGQOBSA-N |
C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4( C)[CH](CC[C]34O)C5=CC(=O)OC5; CC12CCC(CC 1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O; C [C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C C[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5; C [C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC [C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O ; O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)C CC3(C)C5CC4)C |
DIGITOXIGENIN; 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE |
| 22714 | DTY CHEMBL1076637 DB03839 ZINC000000002234 |
25 | C9 H11 N O3 | InChI=1S/C9H11NO3/c10-8(9 (12)13)5-6-1-3-7(11)4-2-6 /h1-4,8,11H,5,10H2,(H,12, 13)/t8-/m1/s1; OUYCCCASQSFEME-MRVPVSSYSA-N |
O=C(O)C(N)Cc1ccc(O)cc1; N[C@H](Cc1ccc(O) cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)O; N[CH ](Cc1ccc(O)cc1)C(O)=O; c1cc(ccc1C[C@H](C (=O)O)N)O |
D-TYROSINE |
| 22715 | DTZ | 6 | H2 S2 Zn | InChI=1S/2H2S.Zn/h2*1H2;/ q;;+2/p-2; KEQKAMYELZXRRN-UHFFFAOYSA-L |
S[Zn]S | zinc(II)hydrogensulfide |
| 22716 | DU CHEMBL211312 DB03800 ZINC000004228260 |
37 | C9 H13 N2 O8 P | InChI=1S/C9H13N2O8P/c12-5 -3-8(11-2-1-7(13)10-9(11) 14)19-6(5)4-18-20(15,16)1 7/h1-2,5-6,8,12H,3-4H2,(H ,10,13,14)(H2,15,16,17)/t 5-,6+,8+/m0/s1; JSRLJPSBLDHEIO-SHYZEUOFSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(= O)NC2=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO P(=O)(O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC( =O)NC2=O)COP(=O)(O)O)O; O[C@H]1C[C@@H](O [C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O; C1 C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
2'-DEOXYURIDINE-5'-MONOPHOSPHATE |
| 22717 | DU0 | 197 | C32 H52 O5 | InChI=1S/C32H52O5/c1-20-7 -13-32(36-19-20)21(2)29-2 8(37-32)16-27-25-6-5-23-1 5-24(35-14-10-22(17-33)18 -34)8-11-30(23,3)26(25)9- 12-31(27,29)4/h5,20-22,24 -29,33-34H,6-19H2,1-4H3/t 20-,21+,24+,25-,26+,27+,2 8+,29+,30+,31+,32-/m1/s1; GFDJQXOBWHMOSQ-LEZUHYJESA-N |
C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C [CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C) OCCC(CO)CO; C[C@@H]1CC[C@@]2(OC1)O[C@H]3 C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H ]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO; C C1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC( C6)OCCC(CO)CO)C)C)C)OC1; C[C@@H]1CC[C@@] 2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC C(CO)CO)C)C)C)OC1 |
2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol |
| 22718 | DU1 CHEMBL144360 ZINC000036113832 |
2 | C24 H30 F N5 O5 S | InChI=1S/C24H30FN5O5S/c1- 2-14-30-23(32)19-21(28-20 (27-19)16-7-4-3-5-8-16)29 (24(30)33)15-6-13-26-22(3 1)17-9-11-18(12-10-17)36( 25,34)35/h9-12,16H,2-8,13 -15H2,1H3,(H,26,31)(H,27, 28); KAJVJPLKXGLLDA-UHFFFAOYSA-N |
O=C3N(CCCNC(=O)c1ccc(cc1)S(=O)(F)=O)c2nc (nc2C(N3CCC)=O)C4CCCCC4; CCCN1C(=O)N(CCC NC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3 C1=O)C4CCCCC4; CCCN1C(=O)c2c(nc([nH]2)C3 CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(= O)F |
4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride |
| 22719 | DU2 | 3 | C20 H23 N5 O4 | InChI=1S/C20H23N5O4/c1-24 -10-8-21-19(24)18(13-5-3- 2-4-6-13)22-12-15-14(26)1 1-17(29-15)25-9-7-16(27)2 3-20(25)28/h2-10,14-15,17 -18,22,26H,11-12H2,1H3,(H ,23,27,28)/t14-,15+,17+,1 8?/m0/s1; KPWKGDCQLFIJMC-URHIDPGUSA-N |
Cn1ccnc1C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O )NC4=O)O; Cn1ccnc1[C@H](NC[C@H]2O[C@H](C [C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4; O=C1N C(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4n ccn4C; Cn1ccnc1C(c2ccccc2)NC[C@@H]3[C@H] (C[C@@H](O3)N4C=CC(=O)NC4=O)O; Cn1ccnc1[ CH](NC[CH]2O[CH](C[CH]2O)N3C=CC(=O)NC3=O )c4ccccc4 |
2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine |
| 22720 | DU3 CHEMBL2420340 ZINC000095920839 |
3 | C22 H23 N3 O4 | InChI=1S/C22H23N3O4/c26-1 7-13-20(25-12-11-19(27)24 -22(25)28)29-18(17)14-23- 21(15-7-3-1-4-8-15)16-9-5 -2-6-10-16/h1-12,17-18,20 -21,23,26H,13-14H2,(H,24, 27,28)/t17-,18+,20+/m0/s1; JJVBLAPDVHVENR-NLWGTHIKSA-N |
c1ccc(cc1)C(c2ccccc2)NC[C@@H]3[C@H](C[C@ @H](O3)N4C=CC(=O)NC4=O)O; O[CH]1C[CH](O[ CH]1CNC(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4= O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3cc ccc3)c4ccccc4; O[C@H]1C[C@@H](O[C@@H]1CN C(c2ccccc2)c3ccccc3)N4C=CC(=O)NC4=O; c1c cc(cc1)C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O) NC4=O)O |
2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine |
| 22721 | DU4 ZINC000095920595 |
4 | C23 H25 N3 O4 | InChI=1S/C23H25N3O4/c1-25 (22(16-8-4-2-5-9-16)17-10 -6-3-7-11-17)15-19-18(27) 14-21(30-19)26-13-12-20(2 8)24-23(26)29/h2-13,18-19 ,21-22,27H,14-15H2,1H3,(H ,24,28,29)/t18-,19+,21+/m 0/s1; GMULPQZINUAVEX-QKNQBKEWSA-N |
CN(C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O)C (c3ccccc3)c4ccccc4; O=C1NC(=O)N(C=C1)C2O C(C(O)C2)CN(C(c3ccccc3)c4ccccc4)C; C[N@] (C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2= O)O)C(c3ccccc3)c4ccccc4; CN(C[C@H]1O[C@H ](C[C@@H]1O)N2C=CC(=O)NC2=O)C(c3ccccc3)c 4ccccc4; CN(CC1C(CC(O1)N2C=CC(=O)NC2=O)O )C(c3ccccc3)c4ccccc4 |
2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine |
| 22722 | DU5 CHEMBL4544573 |
1 | C23 H26 N4 O | InChI=1S/C23H26N4O/c28-23 (20-8-2-1-3-9-20)25-12-6- 14-26-15-17-27(18-16-26)2 2-21-10-5-4-7-19(21)11-13 -24-22/h1-5,7-11,13H,6,12 ,14-18H2,(H,25,28); FJTUELRAUXXLBI-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4c cn3; O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4 ccccc4 |
~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide |
| 22723 | DU6 CHEMBL4591006 |
2 | C19 H15 N5 O S | InChI=1S/C19H15N5OS/c20-9 -14-3-6-15(7-4-14)23-18(2 5)21-10-17-11-22-19-24(17 )16(12-26-19)8-5-13-1-2-1 3/h3-4,6-7,11-13H,1-2,10H 2,(H2,21,23,25); JCNMORLJVKCDDB-UHFFFAOYSA-N |
O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4) C#N; c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3) C#CC4CC4 |
1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea |
| 22724 | DU7 CHEMBL1723906 ZINC000000039463 |
1 | C5 H6 Cl N3 | InChI=1S/C5H6ClN3/c1-3-2- 4(6)9-5(7)8-3/h2H,1H3,(H2 ,7,8,9); NPTGVVKPLWFPPX-UHFFFAOYSA-N |
c1(N)nc(Cl)cc(n1)C; Cc1cc(Cl)nc(N)n1; Cc 1cc(nc(n1)N)Cl |
4-chloro-6-methylpyrimidin-2-amine |
| 22725 | DU8 | 1 | C13 H16 N8 O5 S | InChI=1S/C13H16N8O5S/c14- 10-7-11(17-4-16-10)21(13( 19-7)27-2-1-6(22)23)12-9( 25)8(24)5(26-12)3-18-20-1 5/h4-5,8-9,12,24-25H,1-3H 2,(H,22,23)(H2,14,16,17)/ t5-,8-,9-,12-/m1/s1; HSUVCMYSEUNGIN-JJNLEZRASA-N |
Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@ @H](O)[C@H]3O)c(SCCC(O)=O)nc12; c1nc(c2c (n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H] ([C@H](O3)CN=[N+]=[N-])O)O)N; c1nc(c2c(n 1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N -])O)O)N; Nc1ncnc2n([CH]3O[CH](CN=[N+]=[ N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12 |
3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid |
| 22726 | DU9 CHEMBL4449082 |
1 | C27 H35 F N6 O3 | InChI=1S/C27H35FN6O3/c1-1 6-14-34(15-17(2)37-16)18- 12-20(28)22-21(13-18)32(4 )25(36)27(22)7-10-33(11-8 -27)26-29-23-19(24(35)30- 26)6-5-9-31(23)3/h12-13,1 6-17H,5-11,14-15H2,1-4H3, (H,29,30,35)/t16-,17+; KZUPFZKALLNBBV-CALCHBBNSA-N |
C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C )C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5 ; C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F) C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O) N3C; CC1CN(CC(O1)C)c2cc3c(c(c2)F)C4(CCN( CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C; C[ CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O )C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5 |
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one |
| 22727 | DUA CHEMBL377582 ZINC000013673354 |
6 | C28 H27 N3 O4 | InChI=1S/C28H27N3O4/c32-2 3-18-26(31-17-16-25(33)30 -27(31)34)35-24(23)19-29- 28(20-10-4-1-5-11-20,21-1 2-6-2-7-13-21)22-14-8-3-9 -15-22/h1-17,23-24,26,29, 32H,18-19H2,(H,30,33,34)/ t23-,24+,26+/m0/s1; TUZNCXRMWDUVNX-BFLUCZKCSA-N |
O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)(c3c cccc3)c4ccccc4)N5C=CC(=O)NC5=O; c1ccc(cc 1)C(c2ccccc2)(c3ccccc3)NCC4C(CC(O4)N5C=C C(=O)NC5=O)O; O[CH]1C[CH](O[CH]1CNC(c2cc ccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O; c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NC[C@@H] 4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)O; O=C 1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)( c4ccccc4)c5ccccc5 |
2',5'-dideoxy-5'-(tritylamino)uridine |
| 22728 | DUB CHEMBL282597 ZINC000000164836 |
4 | C6 H4 Cl2 O | InChI=1S/C6H4Cl2O/c7-4-2- 1-3-5(8)6(4)9/h1-3,9H; HOLHYSJJBXSLMV-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)O)Cl; Oc1c(Cl)cccc1Cl | 2,6-dichlorophenol |
| 22729 | DUC CHEMBL1232394 DB01849 ZINC000000895228 |
12 | C4 H6 N2 O2 | InChI=1S/C4H6N2O2/c7-3-1- 2-5-4(8)6-3/h1-2H2,(H2,5, 6,7,8); OIVLITBTBDPEFK-UHFFFAOYSA-N |
O=C1CCNC(=O)N1; O=C1NC(=O)NCC1; C1CNC(=O )NC1=O |
DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE; DIHYDROURACIL |
| 22730 | DUD CHEMBL9519 DB03413 ZINC000008217150 |
0 | C9 H14 N2 O11 P2 | InChI=1S/C9H14N2O11P2/c12 -5-3-8(11-2-1-7(13)10-9(1 1)14)21-6(5)4-20-24(18,19 )22-23(15,16)17/h1-2,5-6, 8,12H,3-4H2,(H,18,19)(H,1 0,13,14)(H2,15,16,17)/t5- ,6+,8+/m0/s1; QHWZTVCCBMIIKE-SHYZEUOFSA-N |
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O )(O)O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O )NC(=O)C=C1)CC2O; O[CH]1C[CH](O[CH]1CO[P ](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[ C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P]( O)(O)=O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H]( O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)OP(= O)(O)O)O |
DEOXYURIDINE-5'-DIPHOSPHATE |
| 22731 | DUE | 2 | C26 H28 N6 O6 S2 | InChI=1S/C26H28N6O6S2/c27 -14-15-3-5-16(6-4-15)18-1 2-17-7-10-38-22(17)21(13- 18)40(36,37)32-19-8-11-39 -23(19)24(33)31-20(25(34) 35)2-1-9-30-26(28)29/h3-8 ,10-13,20,32H,1-2,9,14,27 H2,(H,31,33)(H,34,35)(H4, 28,29,30)/t20-/m0/s1; PVMUKISUHFBKET-FQEVSTJZSA-N |
[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c( ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4) CN; NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(= O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O; NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc 4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O; c1 cc(ccc1CN)c2cc3ccoc3c(c2)S(=O)(=O)Nc4ccs c4C(=O)NC(CCCNC(=N)N)C(=O)O |
(2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
| 22732 | DUG ZINC000001706135 |
0 | C8 H6 Cl F O3 | InChI=1S/C8H6ClFO3/c9-6-3 -5(1-2-7(6)10)13-4-8(11)1 2/h1-3H,4H2,(H,11,12); JHDKSQRVPAURMA-UHFFFAOYSA-N |
OC(=O)COc1ccc(F)c(Cl)c1; c1cc(c(cc1OCC(= O)O)Cl)F; Fc1ccc(cc1Cl)OCC=O |
(3-chloro-4-fluorophenoxy)acetaldehyde |
| 22733 | DUH CHEMBL4173846 |
1 | C20 H11 F4 N3 O2 | InChI=1S/C20H11F4N3O2/c21 -14-12(10-6-2-1-3-7-10)15 (22)17(24)18(16(14)23)25- 19(28)13-11-8-4-5-9-27(11 )26-20(13)29/h1-9H,(H,25, 28)(H,26,29); JIIXZPWFDKPNKW-UHFFFAOYSA-N |
Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F) c4ccccc4; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(= O)c3c4ccccn4nc3O)F)F |
2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide |
| 22734 | DUI CHEMBL1788309 ZINC000001997125 |
2 | C13 H11 N3 O4 | InChI=1S/C13H11N3O4/c14-7 -3-1-2-6-10(7)13(20)16(12 (6)19)8-4-5-9(17)15-11(8) 18/h1-3,8H,4-5,14H2,(H,15 ,17,18)/t8-/m1/s1; UVSMNLNDYGZFPF-MRVPVSSYSA-N |
O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O; c1 cc2c(c(c1)N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC 3=O; Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O) C(=O)c12; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3 =O)C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C 3CCC(=O)NC3=O |
4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione |
| 22735 | DUK ZINC000012789069 |
4 | C14 H12 Cl N5 O2 S | InChI=1S/C14H12ClN5O2S/c1 -7(11(16)21)23-14-18-12-1 0(13(22)19-14)6-17-20(12) 9-4-2-3-8(15)5-9/h2-7H,1H 3,(H2,16,21)(H,18,19,22)/ t7-/m1/s1; NASYEGAVCTZSDO-SSDOTTSWSA-N |
C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3) C(N)=O; O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl) ncc2C(N3)=O; CC(C(=O)N)SC1=Nc2c(cnn2c3cc cc(c3)Cl)C(=O)N1; C[C@H](C(=O)N)SC1=Nc2c (cnn2c3cccc(c3)Cl)C(=O)N1; C[C@@H](SC1=N c2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O |
(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide |
| 22736 | DUL CHEMBL4587512 ZINC000230472883 |
1 | C13 H13 N O S2 | InChI=1S/C13H13NOS2/c1-2- 16-10-5-3-4-9(8-10)11-6-7 -12(17-11)13(14)15/h3-8H, 2H2,1H3,(H2,14,15); TYROLWYYLFWJEG-UHFFFAOYSA-N |
CCSc1cccc(c1)c2sc(cc2)C(N)=O; CCSc1cccc( c1)c2ccc(s2)C(=O)N |
5-(3-ethylsulfanylphenyl)thiophene-2-carboxamide |
| 22737 | DUM | 0 | X | ; |
* | DUMMY ATOMS |
| 22738 | DUN DB03641 |
10 | C9 H15 N3 O10 P2 | InChI=1S/C9H15N3O10P2/c13 -5-3-8(12-2-1-7(14)10-9(1 2)15)22-6(5)4-21-24(19,20 )11-23(16,17)18/h1-2,5-6, 8,13H,3-4H2,(H,10,14,15)( H4,11,16,17,18,19,20)/t5- ,6+,8+/m0/s1; COFNIXBQVWFHTR-SHYZEUOFSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(O) =O)N2C=CC(=O)NC2=O; C1C(C(OC1N2C=CC(=O)N C2=O)COP(=O)(NP(=O)(O)O)O)O; C1[C@@H]([C @H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(N P(=O)(O)O)O)O; O=P(O)(O)NP(=O)(O)OCC2OC( N1C(=O)NC(=O)C=C1)CC2O; O[C@H]1C[C@@H](O [C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC (=O)NC2=O |
2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE; 2,4(1H,3H)-PYRIMIDINEDIONE; 1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]- |
| 22739 | DUO ZINC000003872392 |
0 | C26 H27 N3 O8 | InChI=1S/C26H27N3O8/c1-11 -10-29(14-9-15(30)20-18(1 7(11)14)23(31)26(2,28-20) 25(33)37-6)24(32)13-7-12- 8-16(34-3)21(35-4)22(36-5 )19(12)27-13/h7-9,11,27-2 8,30H,10H2,1-6H3/t11-,26- /m1/s1; WQAYQZWERWNDPV-RPHGYIDUSA-N |
COC(=O)[C]1(C)Nc2c(O)cc3N(C[CH](C)c3c2C1 =O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; CC 1CN(c2c1c3c(c(c2)O)NC(C3=O)(C)C(=O)OC)C( =O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; COC(=O) [C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C (=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC; C[C@@H ]1CN(c2c1c3c(c(c2)O)N[C@@](C3=O)(C)C(=O) OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC; O= C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C( C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5 |
4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER; DUOCARMYCIN A |
| 22740 | DUP CHEMBL1232397 DB01965 |
225 | C9 H16 N3 O13 P3 | InChI=1S/C9H16N3O13P3/c13 -5-3-8(12-2-1-7(14)10-9(1 2)15)24-6(5)4-23-26(16,17 )11-27(18,19)25-28(20,21) 22/h1-2,5-6,8,13H,3-4H2,( H,10,14,15)(H2,20,21,22)( H3,11,16,17,18,19)/t5-,6+ ,8+/m0/s1; XZLLMTSKYYYJLH-SHYZEUOFSA-N |
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)( O)OP(=O)(O)O)O)O; O[C@H]1C[C@@H](O[C@@H] 1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N 2C=CC(=O)NC2=O; C1[C@@H]([C@H](O[C@H]1N2 C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP (=O)(O)O)O)O; O[CH]1C[CH](O[CH]1CO[P](O) (=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC 2=O; O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N 1C(=O)NC(=O)C=C1)CC2O |
2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE |
| 22741 | DUQ ZINC000071316960 |
5 | C30 H31 N3 O5 | InChI=1S/C30H31N3O5/c34-2 0-18-31-28(36)23(22-33-19 -16-27(35)32-29(33)37)17- 21-38-30(24-10-4-1-5-11-2 4,25-12-6-2-7-13-25)26-14 -8-3-9-15-26/h1-16,19,23, 34H,17-18,20-22H2,(H,31,3 6)(H,32,35,37)/t23-/m0/s1; POOIRAMVDDLAIT-QHCPKHFHSA-N |
OCCNC(=O)[CH](CCOC(c1ccccc1)(c2ccccc2)c3 ccccc3)CN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2c cccc2)(c3ccccc3)OCC[C@@H](CN4C=CC(=O)NC4 =O)C(=O)NCCO; c1ccc(cc1)C(c2ccccc2)(c3cc ccc3)OCCC(CN4C=CC(=O)NC4=O)C(=O)NCCO; OC CNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3 ccccc3)CN4C=CC(=O)NC4=O |
(2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide; 5'-TRITYLATED DEOXYURIDINE ANALOGUE |
| 22742 | DUR CHEMBL353955 DB02256 ZINC000000155696 |
126 | C9 H12 N2 O5 | InChI=1S/C9H12N2O5/c12-4- 6-5(13)3-8(16-6)11-2-1-7( 14)10-9(11)15/h1-2,5-6,8, 12-13H,3-4H2,(H,10,14,15) /t5-,6+,8+/m0/s1; MXHRCPNRJAMMIM-SHYZEUOFSA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO; C1C(C(O C1N2C=CC(=O)NC2=O)CO)O; OC[CH]1O[CH](C[C H]1O)N2C=CC(=O)NC2=O; OC[C@H]1O[C@H](C[C @@H]1O)N2C=CC(=O)NC2=O; C1[C@@H]([C@H](O [C@H]1N2C=CC(=O)NC2=O)CO)O |
2'-DEOXYURIDINE |
| 22743 | DUS ZINC000584905550 |
1 | C9 H12 N2 O8 S | InChI=1S/C9H12N2O8S/c12-5 -3-8(11-2-1-7(13)10-9(11) 14)19-6(5)4-18-20(15,16)1 7/h1-2,5-6,8,12H,3-4H2,(H ,10,13,14)(H,15,16,17)/t5 -,6+,8+/m0/s1; NVGOTALEIZLWEI-SHYZEUOFSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO S(=O)(=O)O)O; C1C(C(OC1N2C=CC(=O)NC2=O)C OS(=O)(=O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO [S](O)(=O)=O)N2C=CC(=O)NC2=O; O[CH]1C[CH ](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O; O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O |
2'-deoxy-5'-O-sulfouridine; 2'-deoxyuridine-5'-monosulfate |
| 22744 | DUT CHEMBL374361 DB02333 ZINC000008215971 |
115 | C9 H15 N2 O14 P3 | InChI=1S/C9H15N2O14P3/c12 -5-3-8(11-2-1-7(13)10-9(1 1)14)23-6(5)4-22-27(18,19 )25-28(20,21)24-26(15,16) 17/h1-2,5-6,8,12H,3-4H2,( H,18,19)(H,20,21)(H,10,13 ,14)(H2,15,16,17)/t5-,6+, 8+/m0/s1; AHCYMLUZIRLXAA-SHYZEUOFSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO [P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O; C1 C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)( O)OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P]( O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O) NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)( =O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC( N1C(=O)NC(=O)C=C1)CC2O |
DEOXYURIDINE-5'-TRIPHOSPHATE |
| 22745 | DUU | 2 | C32 H54 N10 O5 | InChI=1S/C32H54N10O5/c33- 16-4-1-8-24-29(45)37-18-6 -3-10-25(42-32(35)36)30(4 6)38-19-7-11-27(43)39-21- 23-14-12-22(13-15-23)20-2 8(44)40-26(31(47)41-24)9- 2-5-17-34/h12-15,24-26H,1 -11,16-21,33-34H2,(H,37,4 5)(H,38,46)(H,39,43)(H,40 ,44)(H,41,47)(H4,35,36,42 )/t24-,25+,26-/m0/s1; NYYOECQKOMJJPT-NXCFDTQHSA-N |
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2c cc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N )=N)cc2; c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O) NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)C CCCN; [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@ H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O) CCCNC1=O)CCCCN)CCCCN; NCCCC[CH]1NC(=O)[C H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C H](CCCCNC1=O)NC(N)=N)cc2 |
1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine |
| 22746 | DUV | 1 | C8 H10 O3 | InChI=1S/C8H10O3/c1-2-3-4 -5-7(6-9)8(10)11/h1,6-7H, 3-5H2,(H,10,11)/t7-/m1/s1; XEBGKYCHRCIWRY-SSDOTTSWSA-N |
C#CCCC[C@H](C=O)C(=O)O; OC(=O)[C@H](CCCC #C)C=O; OC(=O)[CH](CCCC#C)C=O; C#CCCCC(C =O)C(=O)O |
(2R)-2-methanoylhept-6-ynoic acid |
| 22747 | DUW | 1 | C10 H10 O3 | InChI=1S/C10H10O3/c11-7-9 (10(12)13)6-8-4-2-1-3-5-8 /h1-5,7,9H,6H2,(H,12,13)/ t9-/m1/s1; NAYOGLQOGCMXAU-SECBINFHSA-N |
c1ccc(cc1)C[C@H](C=O)C(=O)O; OC(=O)[C@H] (Cc1ccccc1)C=O; OC(=O)[CH](Cc1ccccc1)C=O ; c1ccc(cc1)CC(C=O)C(=O)O |
(2R)-2-methanoyl-3-phenyl-propanoic acid |
| 22748 | DUX CHEMBL209720 DB04685 ZINC000012504465 |
6 | C28 H25 F N2 O4 | InChI=1S/C28H25FN2O4/c29- 23-18-26(31-17-16-25(32)3 0-27(31)33)35-24(23)19-34 -28(20-10-4-1-5-11-20,21- 12-6-2-7-13-21)22-14-8-3- 9-15-22/h1-17,23-24,26H,1 8-19H2,(H,30,32,33)/t23-, 24+,26+/m0/s1; GJNIPWYJQUGERM-BFLUCZKCSA-N |
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC( O4)N5C=CC(=O)NC5=O)F; F[CH]1C[CH](O[CH]1 COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(= O)NC5=O; O=C1NC(=O)N(C=C1)C2OC(C(F)C2)CO C(c3ccccc3)(c4ccccc4)c5ccccc5; c1ccc(cc1 )C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C @@H](O4)N5C=CC(=O)NC5=O)F; F[C@H]1C[C@@H ](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc 4)N5C=CC(=O)NC5=O |
2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE; 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE |
| 22749 | DUY | 2 | C29 H40 Br N3 O6 | InChI=1S/C29H40BrN3O6/c1- 28(2,3)39-27(38)33-16-6-9 -22(33)24(34)32-17-14-29( 15-18-32,20-10-12-21(30)1 3-11-20)26(37)31-23(25(35 )36)19-7-4-5-8-19/h10-13, 19,22-23H,4-9,14-18H2,1-3 H3,(H,31,37)(H,35,36)/t22 -,23-/m0/s1; CZJLHKGARYEGAY-GOTSBHOMSA-N |
CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3c cc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O; CC(C)( C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N [CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4; C(N3CC C(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)C C3)(C4CCCN4C(OC(C)(C)C)=O)=O; CC(C)(C)OC (=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3 )Br)C(=O)N[C@@H](C4CCCC4)C(=O)O; CC(C)(C )OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N [C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4 |
(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
| 22750 | DUZ ZINC000098208810 |
0 | C17 H20 N3 O9 P | InChI=1S/C17H20N3O9P/c21- 12-6-14(29-13(12)9-28-30( 25,26)27)20-8-11(16(23)19 -17(20)24)15(22)18-7-10-4 -2-1-3-5-10/h1-5,8,12-14, 21H,6-7,9H2,(H,18,22)(H,1 9,23,24)(H2,25,26,27)/t12 -,13+,14+/m0/s1; RDNHEZYEIYMTCG-BFHYXJOUSA-N |
c1ccc(cc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3 C[C@@H]([C@H](O3)COP(=O)(O)O)O; O[CH]1C[ CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3c cccc3)C(=O)NC2=O; O=P(O)(O)OCC3OC(N2C(=O )NC(=O)C(C(=O)NCc1ccccc1)=C2)CC3O; c1ccc (cc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)C OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[ P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC 2=O |
5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate) |
| 22751 | DV0 | 2 | C31 H52 N10 O5 | InChI=1S/C31H52N10O5/c1-2 0-27(43)37-19-22-10-8-9-2 1(17-22)18-26(42)39-24(12 -3-6-15-33)30(46)40-23(11 -2-5-14-32)28(44)36-16-7- 4-13-25(29(45)38-20)41-31 (34)35/h8-10,17,20,23-25H ,2-7,11-16,18-19,32-33H2, 1H3,(H,36,44)(H,37,43)(H, 38,45)(H,39,42)(H,40,46)( H4,34,35,41)/t20-,23+,24+ ,25-/m1/s1; WUGZEUIQIOXIIV-AKAGGGOCSA-N |
C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCC N)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O )c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O) [CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2ccc c(CNC1=O)c2)NC(N)=N; [H]/N=C(/N)\N[C@@H] 1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2 cccc(c2)CNC(=O)[C@H](NC1=O)C)CCCCN)CCCCN ; CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C (=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN |
1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
| 22752 | DV1 ZINC000117461554 |
2 | C10 H16 N2 O4 S | InChI=1S/C10H16N2O4S/c1-2 -3-11-10-12-6-8(15)7(14)5 (4-13)16-9(6)17-10/h2,5-9 ,13-15H,1,3-4H2,(H,11,12) /t5-,6-,7-,8-,9-/m1/s1; RFYRJQYZBZAHNY-JGKVKWKGSA-N |
C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@ H]2S1)CO)O)O; OC[CH]1O[CH]2SC(=N[CH]2[CH ](O)[CH]1O)NCC=C; C=CCNC1=NC2C(C(C(OC2S1 )CO)O)O; OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@ @H](O)[C@@H]1O)NCC=C |
(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol; Propyleneaminothiazoline |
| 22753 | DV2 CHEMBL4225198 |
2 | C21 H26 N4 O3 S2 | InChI=1S/C21H26N4O3S2/c1- 12-19(30-11-23-12)16-6-4- 15(5-7-16)9-22-20(29)18-8 -17(27)10-25(18)21(28)13( 2)24-14(3)26/h4-7,11,13,1 7-18,27H,8-10H2,1-3H3,(H, 22,29)(H,24,26)/t13-,17+, 18-/m0/s1; XGBXEQHIGHVMKO-VHSSKADRSA-N |
C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C( =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc (cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=O)[C@H]( C)NC(=O)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=S) C3CC(CN3C(=O)C(C)NC(=O)C)O; C[CH](NC(C)= O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2) c3scnc3C |
~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide |
| 22754 | DV3 | 0 | C5 H11 O5 P S | InChI=1S/C5H11O5PS/c6-4-1 -2-9-5(4)3-10-11(7,8)12/h 4-6H,1-3H2,(H2,7,8,12)/t4 -,5+/m0/s1; PPLIRDZWRNAVLB-CRCLSJGQSA-N |
O[CH]1CCO[CH]1CO[P](O)(S)=O; O[C@H]1CCO[ C@@H]1CO[P](O)(S)=O; C1CO[C@@H]([C@H]1O) COP(=O)(O)S; O(P(S)(O)=O)CC1OCCC1O; C1CO C(C1O)COP(=O)(O)S |
1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentitol |
| 22755 | DV4 | 1 | C22 H28 N8 O4 | InChI=1S/C22H28N8O4/c1-14 (31)24-16-10-17(29(3)12-1 6)21(33)27-18-13-30(4)20( 26-18)22(34)23-8-5-6-19(3 2)25-15-7-9-28(2)11-15/h7 ,9-13H,5-6,8H2,1-4H3,(H,2 3,34)(H,24,31)(H,25,32)(H ,27,33); LQGDWGRHWDPWIC-UHFFFAOYSA-N |
c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC( c3cc(cn3C)NC(C)=O)=O)C; Cn1ccc(NC(=O)CCC NC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C) c1; CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C (=O)NCCCC(=O)Nc3ccn(c3)C)C |
4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide |
| 22756 | DV5 CHEMBL4228750 |
4 | C21 H26 N4 O3 S2 | InChI=1S/C21H26N4O3S2/c1- 12-19(30-11-23-12)16-6-4- 15(5-7-16)9-22-20(28)18-8 -17(27)10-25(18)21(29)13( 2)24-14(3)26/h4-7,11,13,1 7-18,27H,8-10H2,1-3H3,(H, 22,28)(H,24,26)/t13-,17+, 18-/m0/s1; WHYNNQMYHZONCV-VHSSKADRSA-N |
C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O) NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc 2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O; C[C @H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O) NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc(cc 2)CNC(=O)[C@@H]3C[C@H](CN3C(=S)[C@H](C)N C(=O)C)O |
(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 22757 | DV6 | 2 | C9 H18 N3 O2 S2 | InChI=1S/C9H17N3O2S2/c1-1 2(2,3)7(8(13)14)4-6-5-10- 9(11-6)16-15/h5,7,9-11H,4 H2,1-3H3,(H-,13,14,15)/p+ 1/t7-,9-/m0/s1; XGMLHKDWXWTLLL-CBAPKCEASA-O |
C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O )=O; C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)S S)C(=O)O; C[N+](C)(C)[CH](CC1=CN[CH](N1) SS)C(O)=O; C[N+](C)(C)C(CC1=CNC(N1)SS)C( =O)O |
[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium |
| 22758 | DV7 ZINC000095642936 |
0 | C13 H13 N O5 | InChI=1S/C13H13NO5/c14-10 (13(17)18)4-1-7-5-12(16)1 9-11-6-8(15)2-3-9(7)11/h2 -3,5-6,10,15H,1,4,14H2,(H ,17,18)/t10-/m0/s1; QEQAKQQRJFWPOR-JTQLQIEISA-N |
c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N; N[CH ](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O; c1cc2 c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N; C(C( CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O; N[C@@ H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O |
L-(7-hydroxycoumarin-4-yl)ethylglycine; (2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid |
| 22759 | DV8 CHEMBL4224723 |
4 | C21 H26 N4 O2 S3 | InChI=1S/C21H26N4O2S3/c1- 12-19(30-11-23-12)16-6-4- 15(5-7-16)9-22-20(28)18-8 -17(27)10-25(18)21(29)13( 2)24-14(3)26/h4-7,11,13,1 7-18,27H,8-10H2,1-3H3,(H, 22,28)(H,24,26)/t13-,17+, 18-/m0/s1; NPFDMJWSPHYAKU-VHSSKADRSA-N |
C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C( =S)NCc2ccc(cc2)c3scnc3C; Cc1c(scn1)c2ccc (cc2)CNC(=S)C3CC(CN3C(=S)C(C)NC(=O)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H] (CN3C(=S)[C@H](C)NC(=O)C)O; C[CH](NC(C)= O)C(=S)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2) c3scnc3C |
~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide |
| 22760 | DV9 | 0 | C6 H10 F2 N O6 P | InChI=1S/C6H10F2NO6P/c7-6 (8,16(13,14)15)4(10)2-1-3 (9)5(11)12/h3H,1-2,9H2,(H ,11,12)(H2,13,14,15)/t3-/ m0/s1; LABOZNZPTQOSFU-VKHMYHEASA-N |
C(CC(=O)C(F)(F)P(=O)(O)O)C(C(=O)O)N; N[C H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; N[C @@H](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O; C (CC(=O)C(F)(F)P(=O)(O)O)[C@@H](C(=O)O)N |
(2S)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid |
| 22761 | DVA CHEMBL1232398 ZINC000000896156 |
2 | C5 H11 N O2 | InChI=1S/C5H11NO2/c1-3(2) 4(6)5(7)8/h3-4H,6H2,1-2H3 ,(H,7,8)/t4-/m1/s1; KZSNJWFQEVHDMF-SCSAIBSYSA-N |
O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[ C@@H](N)C(O)=O; CC(C)[C@H](C(=O)O)N; CC( C)[CH](N)C(O)=O |
D-VALINE |
| 22762 | DVC ZINC000098208811 |
0 | C7 H15 N O4 | InChI=1S/C7H15NO4/c1-4-7( 10,11)6(2,8)3-5(9)12-4/h4 -5,9-11H,3,8H2,1-2H3/t4-, 5+,6-/m0/s1; ATGUYZRYRGIDLC-JKUQZMGJSA-N |
CC1C(C(CC(O1)O)(C)N)(O)O; C[C@H]1C([C@@] (C[C@@H](O1)O)(C)N)(O)O; OC1OC(C(O)(O)C( N)(C)C1)C; C[CH]1O[CH](O)C[C](C)(N)C1(O) O; C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O |
(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol |
| 22763 | DVD | 1 | C27 H25 N7 O3 S | InChI=1S/C27H25N7O3S/c1-3 3-9-10-34-17(14-33)12-25( 32-34)28-22-13-21(30-31-2 6(22)36)18-6-4-7-20(19(18 )15-35)29-27(37)24-11-16- 5-2-3-8-23(16)38-24/h2-8, 11-13,35H,9-10,14-15H2,1H 3,(H,29,37)(H,31,36)(H,28 ,30,32); OVVJBKJSJVGGOF-UHFFFAOYSA-N |
CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C O)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3= CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4 CO)cc2C1; C6n5c(cc(NC4=CC(c1c(c(ccc1)NC( c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C |
N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| 22764 | DVE CHEMBL481434 ZINC000004095752 |
3 | C30 H50 O | InChI=1S/C30H50O/c1-19(2) 20(3)9-10-21(4)23-13-17-3 0(8)26-12-11-24-22(5)27(3 1)15-16-28(24,6)25(26)14- 18-29(23,30)7/h19,21-24,2 7,31H,3,9-18H2,1-2,4-8H3/ t21-,22+,23-,24+,27+,28+, 29-,30+/m1/s1; MMNYKQIDRZNIKT-VSADUBDNSA-N |
C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C) CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C( C)C)C)C; CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3( CCC4C(C)CCC(=C)C(C)C)C)C; CC(C)C(=C)CC[C H](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C) CC[CH](O)[CH](C)[CH]4CC3; CC(C)C(=C)CC[C @@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[ C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3 |
Obtusifoliol |
| 22765 | DVF CHEMBL5085734 |
6 | C22 H23 N5 | InChI=1S/C22H23N5/c1-15(2 )17-9-4-5-10-18(17)21-25- 19-11-13-27(3)20(19)22(26 -21)24-14-16-8-6-7-12-23- 16/h4-13,15H,14H2,1-3H3,( H,24,25,26); XIEZMAUGHWKZDR-UHFFFAOYSA-N |
CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n 2; CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4cccc n4)C |
5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine |
| 22766 | DVG | 2 | C3 H10 O8 V2 | InChI=1S/C3H6O3.4H2O.O.2V /c4-1-3(6)2-5;;;;;;;/h3-4 H,1-2H2;4*1H2;;;/q;;;;;;+ 2;+3/p-4/t3-;;;;;;;/m1... ..../s1; NROZHPLEEURAFR-ALWRQVICSA-J |
OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C 1[C@H]([O+]2[V](O[V]2(O1)(O)O)(O)O)CO; O C[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12; C1C( [O+]2[V](O[V]2(O1)(O)O)(O)O)CO |
Divanadate Glycerol ester |
| 22767 | DVH ZINC000019799872 |
3 | C8 H14 O2 | InChI=1S/C8H14O2/c1-2-6-3 -4-7(9)8(10)5-6/h2,6-10H, 1,3-5H2/t6-,7+,8+/m1/s1; BSJHRRSHDADBTA-CSMHCCOUSA-N |
O[C@H]1CC[C@H](C[C@@H]1O)C=C; C1(CCC(\C= C)CC1O)O; C=C[C@@H]1CC[C@@H]([C@H](C1)O) O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C[CH] 1O)C=C |
(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol |
| 22768 | DVI | 3 | C33 H32 N6 O5 | InChI=1S/C33H32N6O5/c1-20 -16-24(9-10-26(20)38-32-3 5-15-12-27(39-32)22-7-5-1 4-34-19-22)36-29(41)21-6- 4-8-23(17-21)37-30(42)25- 18-33(2,31(43)44-3)13-11- 28(25)40/h4-10,12,14-17,1 9,25H,11,13,18H2,1-3H3,(H ,36,41)(H,37,42)(H,35,38, 39)/t25-,33-/m0/s1; LOKFZRXMKAWKTK-JQJBXXCASA-N |
Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc cc(c4)NC(=O)[C@H]5C[C@@](CCC5=O)(C)C(=O) OC; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O) c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC; COC(=O)[C@@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2 cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5) c(C)c3; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(= O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cc cnc5)c(C)c3 |
methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate |
| 22769 | DVJ | 1 | C28 H27 N7 O3 S | InChI=1S/C28H27N7O3S/c1-3 4-10-11-35-18(16-34)14-26 (33-35)29-23-15-22(31-32- 27(23)37)19-6-4-7-21(20(1 9)9-12-36)30-28(38)25-13- 17-5-2-3-8-24(17)39-25/h2 -8,13-15,36H,9-12,16H2,1H 3,(H,30,38)(H,32,37)(H,29 ,31,33); MFRXRCVCUQSDMP-UHFFFAOYSA-N |
CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4C CO)NC(=O)c5cc6ccccc6s5)C1; CN1CCn2nc(NC3 =CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c 4CCO)cc2C1; C1CN(C)Cc2cc(nn12)NC3=CC(=NN C3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6 |
N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| 22770 | DVK ZINC000019794293 |
1 | C10 H23 N3 O | InChI=1S/C10H23N3O/c11-3- 1-2-4-12-5-7-13(8-6-12)9- 10-14/h14H,1-11H2; TUKFFSGMQJSJQQ-UHFFFAOYSA-N |
C1CN(CCN1CCCCN)CCO; NCCCCN1CCN(CCO)CC1 | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol |
| 22771 | DVL | 4 | C28 H27 N O8 S | InChI=1S/C28H27NO8S/c1-15 -10-17(12-30)26(19(11-15) 27-29-20-4-2-3-5-22(20)38 -27)35-14-16-6-8-18(9-7-1 6)36-28-25(34)24(33)23(32 )21(13-31)37-28/h2-12,21, 23-25,28,31-34H,13-14H2,1 H3/t21-,23+,24+,25-,28-/m 1/s1; OIAKZSZIDGSPEQ-WRPMCVFTSA-N |
Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O )O)C=O; Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4c cc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O; Cc1cc (C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH ](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4; Cc1cc (C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O )[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4 |
3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde |
| 22772 | DVM | 3 | C21 H39 N5 O8 | InChI=1S/C21H39N5O8/c1-9( 27)26-13-6-12(24)16(33-20 -15(29)18(25-3)21(2,30)8- 31-20)14(28)17(13)34-19-1 1(23)5-4-10(7-22)32-19/h4 ,11-20,25,28-30H,5-8,22-2 4H2,1-3H3,(H,26,27)/t11-, 12-,13+,14-,15-,16+,17-,1 8-,19-,20-,21+/m1/s1; OBNIYNLDNPJJOU-IMHCYBRXSA-N |
CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH] (N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N )CN)[CH]2O; CN[C@@H]1[C@@H](O)[C@H](OC[C @]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C @@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O; C C(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O [C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@ @H]([C@H]([C@@](CO3)(C)O)NC)O)N; CC(=O)N C1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C( CO3)(C)O)NC)O)N; C1(OCC(C(C1O)NC)(O)C)OC 2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N |
acetylsisomicin; N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide |
| 22773 | DVN ZINC000058548740 |
1 | C15 H24 N5 O17 P3 | InChI=1S/C15H24N5O17P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-11(36-38(25,26)2 7)9(22)6(34-14)2-33-40(30 ,31)37-39(28,29)32-1-5-8( 21)10(23)15(24)35-5/h3-6, 8-11,14-15,21-24H,1-2H2,( H,28,29)(H,30,31)(H2,16,1 7,18)(H2,25,26,27)/t5-,6- ,8-,9-,10-,11-,14-,15+/m1 /s1; ICNHOLCERMYLRZ-ZQSHOCFMSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[ CH](O)[CH]3O[P](O)(O)=O; O=P(O)(O)OC3C(O )C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)( O)OCC4OC(O)C(O)C4O; Nc1ncnc2n(cnc12)[C@@ H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H] 4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H ]3O[P](O)(O)=O; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@ H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(= O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O )O)OP(=O)(O)O)N |
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 22774 | DVO | 2 | C15 H12 N2 O6 | InChI=1S/C15H12N2O6/c1-15 (5-4-10(18)16-14(15)23)17 -11(19)8-3-2-7(13(21)22)6 -9(8)12(17)20/h2-3,6H,4-5 H2,1H3,(H,21,22)(H,16,18, 23)/t15-/m1/s1; VWVJRXADTDRXRW-OAHLLOKOSA-N |
CC1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C( =O)O; C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(c c3C2=O)C(=O)O; C[C@]1(CCC(=O)NC1=O)N2C(= O)c3ccc(cc3C2=O)C(O)=O; C[C]1(CCC(=O)NC1 =O)N2C(=O)c3ccc(cc3C2=O)C(O)=O; O=C(O)c1 ccc2C(=O)N(C(=O)c2c1)C1(C)CCC(=O)NC1=O |
2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid |
| 22775 | DVP CHEMBL1232399 DB07689 ZINC000053683152 |
8 | C21 H24 N8 O3 | InChI=1S/C21H24N8O3/c1-32 -20(31)13-6-8-29(9-7-13)1 9(30)12-2-4-14(5-3-12)24- 10-15-11-25-18-16(26-15)1 7(22)27-21(23)28-18/h2-5, 11,13,24H,6-10H2,1H3,(H4, 22,23,25,27,28); NYNAFINLHQEHKU-UHFFFAOYSA-N |
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4 c(n3)c(nc(n4)N)N; COC(=O)C1CCN(CC1)C(=O) c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2; O=C(c3 ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(= O)OC)CC4 |
METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE; 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER |
| 22776 | DVQ CHEMBL118235 ZINC000019363644 |
1 | C8 H18 N2 O2 | InChI=1S/C8H18N2O2/c11-7- 5-9-1-2-10(4-3-9)6-8-12/h 11-12H,1-8H2; VARKIGWTYBUWNT-UHFFFAOYSA-N |
OCCN1CCN(CCO)CC1; C1CN(CCN1CCO)CCO | 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol |
| 22777 | DVR DB02876 ZINC000150339198 |
1 | C16 H15 N3 O6 S | InChI=1S/C16H15N3O6S/c17- 13(21)5-4-10(9-26(24)25)1 4(16(22)23)18-15-11(8-20) 7-12-3-1-2-6-19(12)15/h1- 8,18,26H,9H2,(H2,17,21)(H ,22,23)/b5-4+,14-10-; ARSFRLAHCNFFCE-IBXIYJDRSA-N |
c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N )C(=O)O)C=O; O=S(=O)CC(\C=C\C(=O)N)=C(\C (=O)O)Nc2c(cc1ccccn12)C=O; NC(=O)\C=C\C( C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O ; c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC (=O)N)/C(=O)O)C=O; NC(=O)C=CC(C[SH](=O)= O)=C(Nc1n2ccccc2cc1C=O)C(O)=O |
3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID |
| 22778 | DVS CHEMBL5613355 |
1 | C21 H28 N8 O3 S | InChI=1S/C21H28N8O3S/c22- 18-15-19(27-11-26-18)29(1 2-28-15)20-17(31)16(30)14 (32-20)10-33-8-4-7-24-21( 23)25-9-13-5-2-1-3-6-13/h 1-3,5-6,11-12,14,16-17,20 ,30-31H,4,7-10H2,(H2,22,2 6,27)(H3,23,24,25)/t14-,1 6-,17-,20-/m1/s1; LTPOXWXTHQVJKG-WVSUBDOOSA-N |
[H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)O)\NCc4ccccc4; Nc1n cnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc 4ccccc4)[C@@H](O)[C@H]3O; N=C(NCc1ccccc1 )NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O; Nc 1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)NCc4 ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CNC(=N)N CCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine |
| 22779 | DVT | 15 | O28 V10 | InChI=1S/28O.10V/q;;;;;;; ;;;;;;;8*-1;4*+1;2*+4;10* -1; WOYKCMUEHQAMTC-UHFFFAOYSA-N |
[O-][V-]1234O[V-]567([O-])O[V-]89([O-])( O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15 %16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19 %20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)( O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12 )[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%1 6%18%20%23; [O-][V-]1234O[V-]567(O1891[V -]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11% 12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]95 3([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O% 12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-]) [O-])[O-])[O-])[O-])[O-] |
DECAVANADATE |
| 22780 | DVU CHEMBL5171419 |
1 | C31 H31 Cl N6 O4 | InChI=1S/C31H31ClN6O4/c1- 36-29(22-6-4-21(5-7-22)16 -33-20-39)27-28(35-36)30( 40)38(19-34-27)18-31(41)1 0-12-37(13-11-31)17-24-9- 8-23(15-25(24)32)26-3-2-1 4-42-26/h2-9,14-15,19-20, 41H,10-13,16-18H2,1H3,(H, 33,39); NBSWPCOVWWWQAK-UHFFFAOYSA-N |
Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl) c5occc5)C=Nc2c1c6ccc(CNC=O)cc6; Cn1c(c2c (n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl )c5ccco5)O)c6ccc(cc6)CNC=O |
~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide |
| 22781 | DVW | 1 | C27 H31 N7 O5 Pt | InChI=1S/C14H12N2.C11H15N 5O5.C2H4.Pt/c1-9-3-5-11-7 -8-12-6-4-10(2)16-14(12)1 3(11)15-9;1-15-4-12-2-6(1 5)5-3-16(14-13-5)10-8(18) 7(17)9(19)11(20)21-10;1-2 ;/h3-8H,1-2H3;2-4,7-11,17 -20H,1H3;1-2H2;; OIWCYKKCLNXBBS-UHFFFAOYSA-N |
Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4c cc5ccc6ccc(C)nc6c5n4.C7C[Pt]7; CC1=CC=C2 C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6 =CN(C(=C6)c7cn(nn7)[C@@H]8[C@H]([C@H]([C @H]([C@H](O8)O)O)O)O)C)C; CC1=CC=C2C=CC3 =CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6=CN(C (=C6)c7cn(nn7)C8C(C(C(C(O8)O)O)O)O)C)C |
five-coordinate platinum(II) compound |
| 22782 | DVX | 1 | C33 H25 B Br F7 N4 O5 | InChI=1S/C33H25BBrF7N4O5/ c1-16-13-17(2)45-23(16)14 -21-8-7-20(46(21)34(45,41 )42)9-12-26(47)49-15-25(5 0-24-11-10-22(36)27(28(24 )37)31(43)48)32-44-29(30( 35)51-32)18-3-5-19(6-4-18 )33(38,39)40/h3-8,10-11,1 3-14,25H,9,12,15H2,1-2H3, (H2,43,48)/t25-/m1/s1; CPCLCQBWXYQYAV-RUZDIDTESA-N |
[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)B r)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N )F)C=C6[N+]1=C(C=C6C)C)(F)F; CC1=CC(=[N+ ]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C (N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F) F)n3[B-]2(F)F)C; [B-]1(n2c(ccc2CCC(=O)OC C(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc (c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F ; CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](O c4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc( cc6)C(F)(F)F)n3[B-]2(F)F)C |
[(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate |
| 22783 | DVY CHEMBL5176386 |
1 | C21 H18 N8 O5 S | InChI=1S/C21H18N8O5S/c22- 19-27-20(25-14-5-7-16(8-6 -14)35(23,33)34)28-29(19) 21(32)26-15-3-1-12(2-4-15 )13-9-10-24-17(11-13)18(3 0)31/h1-11H,(H,26,32)(H,3 0,31)(H2,23,33,34)(H3,22, 25,27,28); HJIMKTSYKCAAPM-UHFFFAOYSA-N |
c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n 3)Nc4ccc(cc4)S(=O)(=O)N)N; O=C(Nc1ccc(cc 1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)( =O)=O)nc1N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)= O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O |
4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid |
| 22784 | DVZ | 1 | C12 H15 N8 O5 S | InChI=1S/C12H14N8O5S/c13- 9-6-10(16-3-15-9)20(12(18 -6)26-2-5(21)22)11-8(24)7 (23)4(25-11)1-17-19-14/h3 -4,7-8,11,14,23-24H,1-2H2 ,(H2-,13,15,16,21,22)/p+1 /t4-,7-,8-,11-/m1/s1; RRIQOKBBNNBIPL-TZQXKBMNSA-O |
c1nc(c2c(n1)n(c(n2)SCC(=O)O)C3C(C(C(O3)C N=[N+]=N)O)O)N; Nc1ncnc2n([C@@H]3O[C@H]( CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(O)=O)nc 12; Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH]( O)[CH]3O)c(SCC(O)=O)nc12; c1nc(c2c(n1)n( c(n2)SCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H]( O3)CN=[N+]=N)O)O)N |
[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium |
| 22785 | DW0 CHEMBL1738791 ZINC000009975012 |
15 | C17 H20 N8 O4 | InChI=1S/C17H20N8O4/c1-20 -8-18-12-10(20)14(26)24(1 6(28)22(12)3)6-5-7-25-15( 27)11-13(19-9-21(11)2)23( 4)17(25)29/h8-9H,5-7H2,1- 4H3; KEPIKAFUZRKZMT-UHFFFAOYSA-N |
Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(n cn4C)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3C( =O)N(C)c4ncn(C)c4C3=O)C(=O)c12; O=C2c1n( cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C) C)C)C |
1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE); BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E |
| 22786 | DW1 | 3 | C23 H13 N3 O4 Ru | InChI=1S/C17H9N3O3.C5H5.C O.Ru/c21-7-3-4-10-9(6-7)1 1-13-12(16(22)20-17(13)23 )8-2-1-5-18-14(8)15(11)19 -10;1-2-4-5-3-1;1-2;/h1-6 H,(H3,18,19,20,21,22,23); 1-5H;;/q;;;+1/p-1; KERGYDCAYYYADM-UHFFFAOYSA-M |
C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C= CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O; OC1=CC2 =C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O )NC6=O)N=C2C=C1.[C-]#[O+] |
Ruthenium pyridocarbazole |
| 22787 | DW2 | 2 | C23 H13 N3 O4 Ru | InChI=1S/C17H9N3O3.C5H5.C O.Ru/c21-7-3-4-10-9(6-7)1 1-13-12(16(22)20-17(13)23 )8-2-1-5-18-14(8)15(11)19 -10;1-2-4-5-3-1;1-2;/h1-6 H,(H3,18,19,20,21,22,23); 1-5H;;/q;;;+1/p-1; KERGYDCAYYYADM-UHFFFAOYSA-M |
c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6= CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(= O)NC4=O; Oc1ccc2n([Ru]C3C=CC=C3)c4c5nccc c5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+] |
RU-PYRIDOCARBAZOLE-2 |
| 22788 | DW3 CHEMBL3884509 ZINC000008215746 |
9 | C2 H4 O2 | InChI=1S/C2H4O2/c3-1-2-4/ h1,4H,2H2; WGCNASOHLSPBMP-UHFFFAOYSA-N |
C(C=O)O; OCC=O | 2-oxidanylethanal |
| 22789 | DW4 | 1 | C29 H41 N7 O6 | InChI=1S/C29H41N7O6/c37-1 8-22-11-12-26(38)30-13-14 -36-17-23(34-35-36)16-25( 33-29(41)42-19-21-9-5-2-6 -10-21)28(40)32-24(27(39) 31-22)15-20-7-3-1-4-8-20/ h2,5-6,9-10,17,20,22,24-2 5,37H,1,3-4,7-8,11-16,18- 19H2,(H,30,38)(H,31,39)(H ,32,40)(H,33,41)/t22-,24- ,25-/m0/s1; QPOBCHAUHXOWOC-HVCNVCAESA-N |
c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CC C(NC(=O)C(NC2=O)CC4CCCCC4)CO; c1ccc(cc1) COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H]( NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@@H ]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3 )C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2; C(O Cc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3c c(C2)nn3)=O)CO)=O)CC4CCCCC4; OC[CH]1CCC( =O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N [CH](CC4CCCCC4)C(=O)N1)nn2 |
benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
| 22790 | DW5 | 1 | C17 H15 N2 Pt | InChI=1S/C14H12N2.C2H4.CH 3.Pt/c1-9-3-5-11-7-8-12-6 -4-10(2)16-14(12)13(11)15 -9;1-2;;/h3-8H,1-2H3;1-2H 2;1H3;; YTGODKYHPOIPHE-UHFFFAOYSA-N |
CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45 ([C][C]5)C)C; CC.C[Pt].Cc1ccc2ccc3ccc(C) nc3c2n1 |
five-coordinate platinum(II) compound |
| 22791 | DW7 | 2 | C30 H43 N7 O6 | InChI=1S/C30H43N7O6/c38-1 9-23-12-13-27(39)31-14-7- 15-37-18-24(35-36-37)17-2 6(34-30(42)43-20-22-10-5- 2-6-11-22)29(41)33-25(28( 40)32-23)16-21-8-3-1-4-9- 21/h2,5-6,10-11,18,21,23, 25-26,38H,1,3-4,7-9,12-17 ,19-20H2,(H,31,39)(H,32,4 0)(H,33,41)(H,34,42)/t23- ,25-,26-/m0/s1; DATPOADEZAYIPB-RNXOBYDBSA-N |
C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C (NC2=O)CC3CCCCC3)=O)CO)=O)nn4; c1ccc(cc1 )COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H ](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO; OC[C@ @H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccc cc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2; c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=O)C CC(NC(=O)C(NC2=O)CC4CCCCC4)CO; OC[CH]1CC C(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(= O)N[CH](CC4CCCCC4)C(=O)N1)nn2 |
benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate |
| 22792 | DW8 | 2 | C27 H38 N3 O10 P | InChI=1S/C27H38N3O10P/c1- 2-11-28-25(31)10-13-37-15 -17-39-18-16-38-14-12-29- 27(33)21-6-5-7-22(19-21)3 0-26(32)20-40-23-8-3-4-9- 24(23)41(34,35)36/h3-9,19 H,2,10-18,20H2,1H3,(H,28, 31)(H,29,33)(H,30,32)(H2, 34,35,36); QCXIKJJTWQFXSS-UHFFFAOYSA-N |
CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)C Oc2ccccc2[P](O)(O)=O)c1; CCCNC(=O)CCOCCO CCOCCNC(=O)c1cccc(c1)NC(=O)COc2ccccc2P(= O)(O)O |
[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
| 22793 | DW9 | 1 | C14 H10 N4 O2 S4 | InChI=1S/C14H10N4O2S4/c15 -13-17-11-7(19)1-5(3-9(11 )21-13)23-24-6-2-8(20)12- 10(4-6)22-14(16)18-12/h1- 4,19-20H,(H2,15,17)(H2,16 ,18); XDXRDEHCMLKIGN-UHFFFAOYSA-N |
c1c(cc2c(c1O)nc(s2)N)SSc3cc(c4c(c3)sc(n4 )N)O; Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc( O)c2n1 |
2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol |
| 22794 | DWA ZINC000095573261 |
1 | C21 H18 F N3 O2 | InChI=1S/C21H18FN3O2/c1-2 6-17-9-7-15(8-10-17)21(13 -27-20(23)25-21)16-5-2-4- 14(12-16)18-6-3-11-24-19( 18)22/h2-12H,13H2,1H3,(H2 ,23,25)/t21-/m1/s1; WCJQDRXUNINKDD-OAQYLSRUSA-N |
COc1ccc(cc1)C2(COC(=N2)N)c3cccc(c3)c4ccc nc4F; Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3 ccc(OC)cc3; COc1ccc(cc1)[C]2(COC(=N2)N)c 3cccc(c3)c4cccnc4F; COc1ccc(cc1)[C@]2(CO C(=N2)N)c3cccc(c3)c4cccnc4F |
(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine |
| 22795 | DWB ZINC000095573358 |
1 | C22 H16 Cl F N2 O3 | InChI=1S/C22H16ClFN2O3/c1 -27-14-4-7-20-17(10-14)22 (11-28-21(25)26-22)16-8-1 2(2-6-19(16)29-20)15-9-13 (23)3-5-18(15)24/h2-10H,1 1H2,1H3,(H2,25,26)/t22-/m 0/s1; WIRKEQRUHLXVOQ-QFIPXVFZSA-N |
COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5 cc(ccc5F)Cl; COc1ccc2Oc3ccc(cc3[C]4(COC( =N4)N)c2c1)c5cc(Cl)ccc5F; COc1ccc2c(c1)[ C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl ; COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c 1)c5cc(Cl)ccc5F; Clc1cc(c(F)cc1)c5ccc4Oc 2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5 |
(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine |
| 22796 | DWC | 1 | C23 H9 N3 O4 Os | InChI=1S/C17H9N3O3.C5H.CO .Os/c21-7-3-4-10-9(6-7)11 -13-12(16(22)20-17(13)23) 8-2-1-5-18-14(8)15(11)19- 10;1-2-4-5-3-1;1-2;/h1-6H ,(H3,18,19,20,21,22,23);1 H;;/q;;+1;+2/p-1; PAWFNOQPRXIUSH-UHFFFAOYSA-M |
c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67 891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O; O c1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC( =O)c6c(c2c1)c3c45.C7C=CC=C7 |
PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX |
| 22797 | DWD CHEMBL2177343 ZINC000095571641 |
1 | C23 H22 N4 O3 | InChI=1S/C23H22N4O3/c1-14 (2)11-28-17-4-6-21-19(8-1 7)23(12-29-22(24)27-23)18 -7-15(3-5-20(18)30-21)16- 9-25-13-26-10-16/h3-10,13 -14H,11-12H2,1-2H3,(H2,24 ,27)/t23-/m0/s1; JWSHQJYDXNPIKG-QHCPKHFHSA-N |
O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc (OCC(C)C)c5; CC(C)COc1ccc2Oc3ccc(cc3[C]4 (COC(=N4)N)c2c1)c5cncnc5; CC(C)COc1ccc2O c3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5; CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc( ccc4O2)c5cncnc5; CC(C)COc1ccc2c(c1)C3(CO C(=N3)N)c4cc(ccc4O2)c5cncnc5 |
(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine |
| 22798 | DWE | 2 | C50 H66 N6 O20 P2 | InChI=1S/C50H66N6O20P2/c5 7-45(16-22-69-26-30-73-32 -28-71-24-20-53-49(61)37- 12-14-39(15-13-37)55-47(5 9)35-75-41-8-1-3-10-43(41 )77(63,64)65)51-18-19-52- 46(58)17-23-70-27-31-74-3 3-29-72-25-21-54-50(62)38 -6-5-7-40(34-38)56-48(60) 36-76-42-9-2-4-11-44(42)7 8(66,67)68/h1-15,34H,16-3 3,35-36H2,(H,51,57)(H,52, 58)(H,53,61)(H,54,62)(H,5 5,59)(H,56,60)(H2,63,64,6 5)(H2,66,67,68); IJJNCSHPFORWPU-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCC OCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3c ccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O )O; O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2 )C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCC OCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O )=O)c3 |
[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
| 22799 | DWF CHEMBL3287310 ZINC000169349440 |
1 | C29 H25 F2 N5 O5 S | InChI=1S/C29H25F2N5O5S/c1 -42(39,40)17-18-3-2-4-21( 15-18)35-28-32-14-11-25(3 6-28)41-24-10-9-22(16-23( 24)31)34-27(38)29(12-13-2 9)26(37)33-20-7-5-19(30)6 -8-20/h2-11,14-16H,12-13, 17H2,1H3,(H,33,37)(H,34,3 8)(H,32,35,36); SEERCQIVLBZZJL-UHFFFAOYSA-N |
CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(c c3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F; Fc1c cc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)N c3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5; C[S](= O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC 4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1 |
N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
| 22800 | DWG | 3 | C26 H24 N4 O | InChI=1S/C26H24N4O/c1-17- 22-13-12-18-16-28-25(29-2 1-10-6-3-7-11-21)30-24(18 )26(22,14-19(15-27)23(17) 31)20-8-4-2-5-9-20/h2-11, 16-17,19,22H,12-14H2,1H3, (H,28,29,30)/t17-,19?,22- ,26+/m0/s1; ZJPWPENZDAACRJ-BXZAVOJSSA-N |
C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C #N)c4ccccc4)Nc5ccccc5; CC1C2CCc3cnc(nc3C 2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5; C[C@H] 1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@ H](C#N)C1=O)c5ccccc5; C[CH]1[CH]2CCc3cnc (Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc c5; C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2 ccccc2)n3)CCC5C4C |
(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |