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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 11401 | 98M | 1 | C27 H31 Cl N8 O2 | InChI=1S/C27H31ClN8O2/c1- 5-11-35-25(37)19-17-29-26 (32-24(19)36(35)23-8-6-7- 22(31-23)27(2,3)38)30-18- 9-10-21(20(28)16-18)34-14 -12-33(4)13-15-34/h5-10,1 6-17,38H,1,11-15H2,2-4H3, (H,29,30,32); ILJROYVRHXGGKS-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5 cccc(n5)C(C)(C)O)c4n3)cc2Cl; CC(C)(c1ccc c(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(C C5)C)C(=O)N2CC=C)O; c1(nc(ccc1)N2N(C(=O) c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\ C=C)C(O)(C)C |
6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one; RAC-IV-099 |
| 11402 | 98N CHEMBL4172726 |
4 | C27 H35 F3 N4 O3 S | InChI=1S/C27H35F3N4O3S/c1 -4-38(36,37)23-10-9-22(31 -14-23)13-33-26(35)19-11- 20-16-34(25(17(2)3)24(20) 32-12-19)15-18-5-7-21(8-6 -18)27(28,29)30/h9-12,14, 17-18,21,25H,4-8,13,15-16 H2,1-3H3,(H,33,35)/t18-,2 1-,25-/m0/s1; XUYMIRYNRKXKOR-HMHJJOSWSA-N |
CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C (N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CCS(=O) (=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N (C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CC[S](=O) (=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH ]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1; CC[S](= O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C [C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1 |
(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide |
| 11403 | 98O | 1 | C34 H39 Cl F N5 O4 | InChI=1S/C34H39ClFN5O4/c3 5-30-15-23(4-1-22-2-5-24( 6-3-22)20-40-11-13-45-14- 12-40)7-10-29(30)32(42)38 -19-28-17-27(21-41(28)34( 44)25-8-9-25)39-33(43)31- 16-26(36)18-37-31/h2-3,5- 7,10,15,25-28,31,37H,8-9, 11-14,16-21H2,(H,38,42)(H ,39,43)/t26-,27+,28+,31-/ m0/s1; GIGCGLXLMRWTTB-INXMUBLWSA-N |
c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c3)Cl)C(=O )NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@ H]6C[C@@H](CN6)F; F[CH]1CN[CH](C1)C(=O)N [CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(C N5CCOCC5)cc4)N(C2)C(=O)C6CC6; F[C@@H]1CN [C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3c cc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(= O)C6CC6; c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c 3)Cl)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6C C(CN6)F |
(2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide; (2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 11404 | 98P | 1 | C21 H26 Cl N4 O2 | InChI=1S/C21H25ClN4O2/c1- 25-11-9-17(22)16(14-25)13 -24-20(27)19-8-5-10-26(19 )21(28)18(23)12-15-6-3-2- 4-7-15/h2-4,6-7,9,11,14,1 8-19H,5,8,10,12-13,23H2,1 H3/p+1/t18-,19+/m1/s1; FZBNWDIVSYUHIW-MOPGFXCFSA-O |
C[n+]1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(Cc3c cccc3)N)Cl; C[n+]1ccc(c(c1)CNC(=O)[C@@H] 2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl; C[n+]1 ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N )Cc3ccccc3)c1; O=C(NCc1c(Cl)cc[n+](c1)C) C3N(C(=O)C(N)Cc2ccccc2)CCC3; C[n+]1ccc(C l)c(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3cccc c3)c1 |
D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide |
| 11405 | 98Q ZINC000034503706 |
1 | C10 H8 F3 N O | InChI=1S/C10H8F3NO/c1-15- 9-4-6-2-3-14-8(6)5-7(9)10 (11,12)13/h2-5,14H,1H3; KNMAZUXTEPXPOM-UHFFFAOYSA-N |
COc1cc2cc[nH]c2cc1C(F)(F)F | 5-methoxy-6-(trifluoromethyl)-1~{H}-indole |
| 11406 | 98R | 40 | C39 H72 O5 | InChI=1S/C39H72O5/c1-3-5- 7-9-11-13-15-17-19-21-23- 25-27-29-31-33-38(41)43-3 6-37(35-40)44-39(42)34-32 -30-28-26-24-22-20-18-16- 14-12-10-8-6-4-2/h15-18,3 7,40H,3-14,19-36H2,1-2H3/ b17-15?,18-16+/t37-/m0/s1; UGRFXJLWUONJDY-NVXOQYPQSA-N |
CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O) CCCCCCCC/C=C/CCCCCCC; CCCCCCCC=CCCCCCCCC C(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC; CCCCCCCC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCC CCCCCC=CCCCCCCC |
[(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate |
| 11407 | 98T ZINC000002548331 |
12 | C8 H7 I O3 | InChI=1S/C8H7IO3/c1-12-8( 11)5-2-3-7(10)6(9)4-5/h2- 4,10H,1H3; PXNOLLHARLSLHY-UHFFFAOYSA-N |
COC(=O)c1ccc(O)c(I)c1; COC(=O)c1ccc(c(c1 )I)O |
methyl 3-iodanyl-4-oxidanyl-benzoate |
| 11408 | 98U | 4 | C8 H14 O6 | InChI=1S/C8H14O6/c1-3-5(1 0)7(14-4(2)9)6(11)8(12)13 -3/h3,5-8,10-12H,1-2H3/t3 -,5+,6-,7+,8+/m0/s1; DSRWWNDXQIXWDI-RMQBOJNYSA-N |
CC1C(C(C(C(O1)O)O)OC(=O)C)O; C[CH]1O[CH] (O)[CH](O)[CH](OC(C)=O)[CH]1O; C[C@H]1[C @H]([C@H]([C@@H]([C@@H](O1)O)O)OC(=O)C)O ; C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](OC(C) =O)[C@@H]1O; OC1C(OC(=O)C)C(O)C(OC1C)O |
3-O-acetyl-6-deoxy-alpha-L-galactopyranose |
| 11409 | 98W ZINC000000032327 |
0 | C10 H10 O5 | InChI=1S/C10H10O5/c1-14-9 (12)6-3-7(10(13)15-2)5-8( 11)4-6/h3-5,11H,1-2H3; DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
COC(=O)c1cc(cc(c1)O)C(=O)OC; COC(=O)c1cc (O)cc(c1)C(=O)OC |
dimethyl 5-oxidanylbenzene-1,3-dicarboxylate |
| 11410 | 98X | 10 | C9 H10 O7 | InChI=1S/C9H10O7/c1-9(8(1 2)13)15-4-2-5(7(10)11)14- 3-6(4)16-9/h2,4,6H,3H2,1H 3,(H,10,11)(H,12,13)/t4-, 6-,9+/m0/s1; ILHRGDJLAZPQBR-QKVARQBESA-N |
C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C( =O)O; C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C (O)=O; CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O; C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C( O)=O; O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C |
2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid |
| 11411 | 98Z CHEMBL46724 ZINC000000142407 |
3 | C9 H6 N2 | InChI=1S/C9H6N2/c10-5-7-6 -11-9-4-2-1-3-8(7)9/h1-4, 6,11H; CHIFTAQVXHNVRW-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)C#N; N#Cc1c[nH]c2ccc cc12 |
1~{H}-indole-3-carbonitrile |
| 11412 | 990 CHEMBL3360305 ZINC000060329723 |
2 | C20 H18 F N5 O2 | InChI=1S/C20H18FN5O2/c1-1 0-18-16(26-20(22)23-10)9- 15(25-19(18)27)12-7-6-11( 21)8-13(12)14-4-3-5-17(24 -14)28-2/h3-8,15H,9H2,1-2 H3,(H,25,27)(H2,22,23,26) /t15-/m1/s1; WSMQUUGTQYPVPD-OAHLLOKOSA-N |
COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc( C)c4C(=O)N3; Cc1c2c(nc(n1)N)C[C@@H](NC2= O)c3ccc(cc3c4cccc(n4)OC)F; Cc1c2c(nc(n1) N)CC(NC2=O)c3ccc(cc3c4cccc(n4)OC)F; COc1 cccc(n1)c2cc(F)ccc2[CH]3Cc4nc(N)nc(C)c4C (=O)N3; Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O )c3c(nc(nc3C4)N)C |
(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one |
| 11413 | 991 DB01771 ZINC000038377599 |
1 | C20 H20 Cl N3 O2 | InChI=1S/C20H20ClN3O2/c21 -15-10-16-11(8-14(15)20(2 2)23)9-17(24-16)13-6-3-7- 18(19(13)25)26-12-4-1-2-5 -12/h3,6-10,12,24-25H,1-2 ,4-5H2,(H3,22,23); QXAURVOBXQBPAP-UHFFFAOYSA-N |
c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[ nH]3)Cl)C(=[NH2+])N; NC(=[NH2+])c1cc2cc( [nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]; [O-] c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)\C( =[NH2+])N |
2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE; CRA_10991 |
| 11414 | 992 CHEMBL3393127 ZINC000095921139 |
8 | C24 H18 Cl N3 O3 | InChI=1S/C24H18ClN3O3/c1- 13-3-5-16(10-17(13)23(29) 30)31-24-26-20-11-18(19(2 5)12-21(20)27-24)14-4-6-2 2-15(9-14)7-8-28(22)2/h3- 12H,1-2H3,(H,26,27)(H,29, 30); FHWSAZXFPUMKFL-UHFFFAOYSA-N |
O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c (Cl)cc3n4)ccc5C; Cc1ccc(cc1C(=O)O)Oc2[nH ]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl; Cn1cc c2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C) c(c5)C(O)=O |
5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid |
| 11415 | 993 CHEMBL427421 ZINC000014963211 |
1 | C23 H19 Cl3 N6 O3 S | InChI=1S/C23H19Cl3N6O3S/c 1-27-23-28-5-6-32(23)10-1 2-11-36-20(18(12)26)22(34 )31-19-15(7-14(25)8-16(19 )35-2)21(33)30-17-4-3-13( 24)9-29-17/h3-9,11H,10H2, 1-2H3,(H,27,28)(H,31,34)( H,29,30,33); LLHSZBPXQIOQJJ-UHFFFAOYSA-N |
CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC) Cl)C(=O)Nc4ccc(cn4)Cl; Clc1ccc(nc1)NC(=O )c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(n cc4)NC; CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc( Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl |
3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE |
| 11416 | 994 CHEMBL218057 ZINC000014957370 |
1 | C23 H22 N6 O3 | InChI=1S/C23H22N6O3/c1-30 -18-12-16(13-19(31-2)20(1 8)32-3)28-23-26-14-25-22( 29-23)17-10-7-11-24-21(17 )27-15-8-5-4-6-9-15/h4-14 H,1-3H3,(H,24,27)(H,25,26 ,28,29); YRSYWYSGZPRSOP-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4 ccccc4; COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccc cc4)cc(OC)c1OC; n1cnc(nc1c3cccnc3Nc2cccc c2)Nc4cc(OC)c(OC)c(OC)c4 |
4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine |
| 11417 | 995 DB07299 ZINC000038190858 |
1 | C20 H36 N6 O3 S | InChI=1S/C20H36N6O3S/c1-1 2(2)7-8-15(27)26-16(13(3) 4)18(29)25-14(6-5-9-24-20 (21)22)17(28)19-23-10-11- 30-19/h10-14,16,20,24H,5- 9,21-22H2,1-4H3,(H,25,29) (H,26,27)/t14-,16-/m0/s1; ZXELQWLUDMEUHS-HOCLYGCPSA-N |
CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C CCNC(N)N)C(=O)c1sccn1; CC(C)CCC(=O)N[C@@ H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1n ccs1; CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH] (CCCNC(N)N)C(=O)c1sccn1; O=C(c1nccs1)C(N C(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N; CC (C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(= O)c1nccs1 |
4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE |
| 11418 | 996 ZINC000095571987 |
1 | C26 H40 N4 O2 | InChI=1S/C26H40N4O2/c1-18 (31)28-21(12-19-10-8-7-9- 11-19)24(32)15-27-22-13-2 6(5,6)14-23-20(22)16-30(2 9-23)17-25(2,3)4/h7-11,16 ,21-22,24,27,32H,12-15,17 H2,1-6H3,(H,28,31)/t21-,2 2-,24+/m0/s1; RUVGZLLBYDXKFE-WPFOTENUSA-N |
CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)C C(C)(C)C)(C)C)O; CC(=O)N[C@@H](Cc1ccccc1 )[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C )cc23; CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN [C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O; O= C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C) C)CC(C)(C)C)C; CC(=O)N[CH](Cc1ccccc1)[CH ](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23 |
N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| 11419 | 997 CHEMBL1230661 DB04612 ZINC000014881281 |
1 | C31 H42 N4 O4 | InChI=1S/C31H42N4O4/c1-20 (32-5)28(36)34-27(31(2,3) 4)30(38)35-19-23(39-22-14 -7-6-8-15-22)18-26(35)29( 37)33-25-17-11-13-21-12-9 -10-16-24(21)25/h6-10,12, 14-16,20,23,25-27,32H,11, 13,17-19H2,1-5H3,(H,33,37 )(H,34,36)/t20-,23-,25+,2 6-,27+/m0/s1; QKPXPZYQPBWDHS-MCJAPYMPSA-N |
C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H] 1C(=O)N[C@@H]2CCCc3c2cccc3)Oc4ccccc4)C(C )(C)C)NC; CC(C(=O)NC(C(=O)N1CC(CC1C(=O)N C2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC; O= C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3) C4)C(NC(=O)C(NC)C)C(C)(C)C; CN[CH](C)C(= O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH]2CC Cc3ccccc23)Oc4ccccc4)C(C)(C)C; CN[C@@H]( C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O) N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C |
1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE; N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE |
| 11420 | 998 CHEMBL1230662 DB02628 ZINC000003960063 |
1 | C25 H38 N4 O3 | InChI=1S/C25H38N4O3/c1-16 (26-5)22(30)28-21(25(2,3) 4)24(32)29-15-9-14-20(29) 23(31)27-19-13-8-11-17-10 -6-7-12-18(17)19/h6-7,10, 12,16,19-21,26H,8-9,11,13 -15H2,1-5H3,(H,27,31)(H,2 8,30)/t16-,19+,20-,21+/m0 /s1; JUJIMRZGUBTJRV-NASSWSRMSA-N |
CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cc cc3)C(C)(C)C)NC; C[C@@H](C(=O)N[C@H](C(= O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C (C)(C)C)NC; CN[C@@H](C)C(=O)N[C@H](C(=O) N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C )(C)C; CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH ]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C; O=C( NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C) C(C)(C)C)CCC3 |
N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE; 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE |
| 11421 | 999 CHEMBL568192 ZINC000003875091 |
4 | C4 H7 N O5 | InChI=1S/C4H7NO5/c5-1(3(7 )8)2(6)4(9)10/h1-2,6H,5H2 ,(H,7,8)(H,9,10)/t1-,2+/m 1/s1; YYLQUHNPNCGKJQ-NCGGTJAESA-N |
O=C(O)C(O)C(C(=O)O)N; N[C@H]([C@H](O)C(O )=O)C(O)=O; C(C(C(=O)O)O)(C(=O)O)N; [C@@ H]([C@@H](C(=O)O)O)(C(=O)O)N; N[CH]([CH] (O)C(O)=O)C(O)=O |
(3S)-3-hydroxy-D-aspartic acid |
| 11422 | 99A ZINC000118865863 |
2 | C30 H33 N5 O3 | InChI=1S/C30H33N5O3/c1-18 -13-26(19(2)12-25(18)28(3 1)36)30(38)34-22-14-23-9- 10-24(15-22)35(23)27-11-8 -21(17-32-27)29(37)33-16- 20-6-4-3-5-7-20/h3-8,11-1 3,17,22-24H,9-10,14-16H2, 1-2H3,(H2,31,36)(H,33,37) (H,34,38)/t22-,23+,24-; CHQGBLRVADDSPY-BKFWDETESA-N |
O=C(N)c1c(cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C (=O)NCc2ccccc2)cc3)C(CC4)C5)C; Cc1cc(c(c c1C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc 5ccccc5)C)C(=O)N; Cc1cc(c(cc1C(=O)NC2C[C @H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccc cc5)C)C(=O)N; Cc1cc(c(C)cc1C(N)=O)C(=O)N C2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5c cccc5; Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H ]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc 5 |
N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide |
| 11423 | 99B CHEMBL4297451 DB12981 ZINC000118868440 |
3 | C29 H37 N5 O3 | InChI=1S/C29H37N5O3/c1-4- 17(3)32-25-14-23(16(2)11- 24(25)28(30)36)29(37)33-2 0-12-21-8-9-22(13-20)34(2 1)26-10-7-19(15-31-26)27( 35)18-5-6-18/h7,10-11,14- 15,17-18,20-22,32H,4-6,8- 9,12-13H2,1-3H3,(H2,30,36 )(H,33,37)/t17-,20-,21+,2 2-/m1/s1; LHGWWAFKVCIILM-HLRQEUIKSA-N |
CC[C@@H](C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2C [C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5 ; O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC 4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5; CCC(C) Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3 c4ccc(cn4)C(=O)C5CC5; CC[CH](C)Nc1cc(c(C )cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4c cc(cn4)C(=O)C5CC5; CC[C@@H](C)Nc1cc(c(C) cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c 4ccc(cn4)C(=O)C5CC5 |
5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide |
| 11424 | 99C CHEMBL5612965 |
6 | C12 H18 O8 P2 | InChI=1S/C12H18O8P2/c1-10 -2-4-11(5-3-10)8-12(9-13) 6-7-19-22(17,18)20-21(14, 15)16/h2-6,13H,7-9H2,1H3, (H,17,18)(H2,14,15,16)/b1 2-6+; UZMNPEQMXYMHTH-WUXMJOGZSA-N |
Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO; Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O) /CO; OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O )(O)=O; Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P]( O)(O)=O)cc1; Cc1ccc(CC(\CO)=C/CO[P](O)(= O)O[P](O)(O)=O)cc1 |
(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate |
| 11425 | 99E CHEMBL4741587 |
3 | C21 H22 N2 O4 | InChI=1S/C21H22N2O4/c1-4- 14-18(12(3)24)11(2)23-20( 14)21(27)22-10-15-16(25)9 -8-13-6-5-7-17(26)19(13)1 5/h5-9,23,25-26H,4,10H2,1 -3H3,(H,22,27); KCGVENSOXCWCNF-UHFFFAOYSA-N |
CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3 cccc(O)c23; CCc1c(c([nH]c1C(=O)NCc2c(ccc 3c2c(ccc3)O)O)C)C(=O)C |
~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide |
| 11426 | 99I | 1 | C34 H39 F2 N5 O4 | InChI=1S/C34H39F2N5O4/c35 -27-16-31(37-18-27)33(43) 39-28-17-29(41(21-28)34(4 4)25-8-9-25)19-38-32(42)2 6-10-7-24(30(36)15-26)6-5 -22-1-3-23(4-2-22)20-40-1 1-13-45-14-12-40/h1-4,7,1 0,15,25,27-29,31,37H,8-9, 11-14,16-21H2,(H,38,42)(H ,39,43)/t27-,28+,29+,31-/ m0/s1; DQSZFVONXSACDZ-MLSIGSLTSA-N |
c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NC [C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@H]6 C[C@@H](CN6)F; c1cc(ccc1CN2CCOCC2)C#Cc3c cc(cc3F)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O) C6CC(CN6)F; F[CH]1CN[CH](C1)C(=O)N[CH]2C [CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4 )c(F)c3)N(C2)C(=O)C6CC6; F[C@@H]1CN[C@@H ](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(C# Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6 CC6 |
(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide; (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 11427 | 99J | 1 | C26 H27 F3 N8 O2 | InChI=1S/C26H27F3N8O2/c1- 3-11-36-24(39)19-16-30-25 (31-17-7-9-18(10-8-17)35- 14-12-34(2)13-15-35)33-23 (19)37(36)21-6-4-5-20(32- 21)22(38)26(27,28)29/h3-1 0,16,22,38H,1,11-15H2,2H3 ,(H,30,31,33)/t22-/m0/s1; DQUHCAHRQQRKGR-QFIPXVFZSA-N |
CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4= O)CC=C)c5cccc(n5)C(C(F)(F)F)O; CN1CCN(CC 1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5 cccc(n5)[C@@H](C(F)(F)F)O; CN1CCN(CC1)c2 ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H] (O)C(F)(F)F)c4n3)cc2; c5c(Nc2ncc1C(=O)N( C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc( N4CCN(C)CC4)c5; CN1CCN(CC1)c2ccc(Nc3ncc4 C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F) c4n3)cc2 |
6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one; RAC-IV-016 |
| 11428 | 99K | 2 | C11 H6 Cl F3 N4 O2 | InChI=1S/C11H6ClF3N4O2/c1 2-7-4-6(11(13,14)15)5-17- 9(7)18-10-8(19(20)21)2-1- 3-16-10/h1-5H,(H,16,17,18 ); OPIRLHGQOCBRTR-UHFFFAOYSA-N |
[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F) F; c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N +](=O)[O-] |
3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine |
| 11429 | 99L CHEMBL4167407 |
1 | C18 H20 N2 O4 S | InChI=1S/C18H20N2O4S/c1-2 -20-15-8-9-16(13-6-3-7-14 (17(13)15)18(20)22)25(23, 24)19-10-4-5-12(21)11-19/ h3,6-9,12,21H,2,4-5,10-11 H2,1H3/t12-/m1/s1; CRDLMFHMOZIJOB-GFCCVEGCSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC C(C4)O; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O )(=O)N4CCC[C@@H](O)C4; CCN1c2ccc(c3c2c(c cc3)C1=O)S(=O)(=O)N4CCC[C@H](C4)O; CCN1C (=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH ](O)C4 |
1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one |
| 11430 | 99M | 1 | C26 H29 N7 O3 | InChI=1S/C26H29N7O3/c1-4- 12-32-24(34)20-17-27-25(2 8-18-8-10-19(11-9-18)31-1 3-15-36-16-14-31)30-23(20 )33(32)22-7-5-6-21(29-22) 26(2,3)35/h4-11,17,35H,1, 12-16H2,2-3H3,(H,27,28,30 ); TVOBVNNUECNRHY-UHFFFAOYSA-N |
CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc 4ccc(cc4)N5CCOCC5)nc23; CC(C)(c1cccc(n1) N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2 CC=C)O; c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)N c4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C |
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one; RAC-IV-050 |
| 11431 | 99N | 2 | C37 H56 N2 O7 S | InChI=1S/C37H56N2O7S/c1-2 6(4-13-35(40)38-25-27-5-8 -29(9-6-27)45-23-20-39-18 -21-44-22-19-39)32-11-12- 33-31-10-7-28-24-30(46-47 (41,42)43)14-16-36(28,2)3 4(31)15-17-37(32,33)3/h5- 9,26,30-34H,4,10-25H2,1-3 H3,(H,38,40)(H,41,42,43)/ t26-,30+,31+,32-,33+,34+, 36+,37-/m1/s1; YYAVRELUMNJNKQ-RMCWQMHZSA-N |
CC(CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)C3CCC4 C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)[ C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6 [C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C; C[CH ](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC [CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C] 34C)O[S](O)(=O)=O; C[C@H](CCC(=O)NCc1ccc (OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC =C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S] (O)(=O)=O |
|
| 11432 | 99O CHEMBL4165206 |
1 | C18 H20 N2 O4 S | InChI=1S/C18H20N2O4S/c1-2 -20-15-8-9-16(13-6-3-7-14 (17(13)15)18(20)22)25(23, 24)19-10-4-5-12(21)11-19/ h3,6-9,12,21H,2,4-5,10-11 H2,1H3/t12-/m0/s1; CRDLMFHMOZIJOB-LBPRGKRZSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC C(C4)O; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O )(=O)N4CCC[C@H](O)C4; CCN1C(=O)c2cccc3c( ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4; CCN1c 2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H ](C4)O |
1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one |
| 11433 | 99P ZINC000070077402 |
1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c21-1 7(12-15-6-2-1-3-7-15)20(2 6)24-11-5-9-18(24)19(25)2 3-14-16-8-4-10-22-13-16/h 1-4,6-8,10,13,17-18H,5,9, 11-12,14,21H2,(H,23,25)/t 17-,18+/m1/s1; KNPSDIKTQZBRCN-MSOLQXFVSA-N |
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC c3cccnc3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O) NCc3cccnc3)N; c1ccc(cc1)C[C@H](C(=O)N2CC C[C@H]2C(=O)NCc3cccnc3)N; O=C(NCc1cccnc1 )C3N(C(=O)C(N)Cc2ccccc2)CCC3; N[CH](Cc1c cccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccnc3 |
D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide |
| 11434 | 99R CHEMBL4168627 |
1 | C18 H21 N3 O3 S | InChI=1S/C18H21N3O3S/c1-2 -21-15-8-9-16(13-6-3-7-14 (17(13)15)18(21)22)25(23, 24)20-10-4-5-12(19)11-20/ h3,6-9,12H,2,4-5,10-11,19 H2,1H3/t12-/m0/s1; FVVCJWPWULZKFU-LBPRGKRZSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC [C@@H](C4)N; CCN1C(=O)c2cccc3c(ccc1c23)[ S](=O)(=O)N4CCC[CH](N)C4; CCN1C(=O)c2ccc c3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](N)C4; CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC C(C4)N |
6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one |
| 11435 | 99S ZINC000263620321 |
5 | C24 H21 N5 O3 S | InChI=1S/C24H21N5O3S/c1-1 2(2)24(17(11-26)21(27)32- 22-20(24)13(3)28-29-22)16 -8-14(10-25)7-15(9-16)18- 5-6-19(33-18)23(30)31-4/h 5-9,12H,27H2,1-4H3,(H,28, 29)/t24-/m0/s1; CTJJXDPGSNOYMV-DEOSSOPVSA-N |
Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc( s4)C(=O)OC)C#N)C(C)C)C#N)N; COC(=O)c1sc( cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH ]c(C)c34)C#N)C#N; N#CC2=C(Oc1nnc(c1C2(c4 cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N; Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c 4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N; COC(=O) c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N) Oc4n[nH]c(C)c34)C#N)C#N |
methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate |
| 11436 | 99T ZINC000003927904 |
6 | C13 H21 N3 O8 S | InChI=1S/C13H21N3O8S/c14- 7(13(23)24)1-2-9(17)16-8( 6-25-4-3-10(18)19)12(22)1 5-5-11(20)21/h7-8H,1-6,14 H2,(H,15,22)(H,16,17)(H,1 8,19)(H,20,21)(H,23,24)/t 7-,8-/m0/s1; ILLXYSCGSHMUFK-YUMQZZPRSA-N |
C(CC(=O)N[C@@H](CSCCC(=O)O)C(=O)NCC(=O)O )[C@@H](C(=O)O)N; N[CH](CCC(=O)N[CH](CSC CC(O)=O)C(=O)NCC(O)=O)C(O)=O; N[C@@H](CC C(=O)N[C@@H](CSCCC(O)=O)C(=O)NCC(O)=O)C( O)=O; C(CC(=O)NC(CSCCC(=O)O)C(=O)NCC(=O) O)C(C(=O)O)N; O=C(NC(C(=O)NCC(=O)O)CSCCC (=O)O)CCC(C(=O)O)N |
L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine; S-(propanoic acid)glutathione |
| 11437 | 99U CHEMBL4073350 ZINC000000276133 |
1 | C17 H18 N2 O3 S | InChI=1S/C17H18N2O3S/c1-2 -19-14-8-9-15(23(21,22)18 -10-3-4-11-18)12-6-5-7-13 (16(12)14)17(19)20/h5-9H, 2-4,10-11H2,1H3; HTONIJRZZRKKQF-UHFFFAOYSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC C4; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O )N4CCCC4 |
1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one |
| 11438 | 99V | 1 | C27 H31 F N8 O2 | InChI=1S/C27H31FN8O2/c1-5 -11-35-25(37)19-17-29-26( 32-24(19)36(35)23-8-6-7-2 2(31-23)27(2,3)38)30-18-9 -10-21(20(28)16-18)34-14- 12-33(4)13-15-34/h5-10,16 -17,38H,1,11-15H2,2-4H3,( H,29,30,32); LAMATIDTONUKGC-UHFFFAOYSA-N |
c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c (cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C; CN1CCN( CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5 )C(C)(C)O)c4n3)cc2F; CC(C)(c1cccc(n1)N2c 3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O )N2CC=C)O |
6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
| 11439 | 99W | 4 | C21 H28 F3 N5 O3 | InChI=1S/C21H28F3N5O3/c1- 11(2)5-17(21(32)28-14(9-2 5)6-12-3-4-26-20(12)31)29 -18(30)10-27-19-15(23)7-1 3(22)8-16(19)24/h7-9,11-1 2,14,17,25,27H,3-6,10H2,1 -2H3,(H,26,31)(H,28,32)(H ,29,30)/b25-9-/t12-,14-,1 7-/m0/s1; ZQILDLPZFYNMME-OGBZPUTOSA-N |
[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H ](CC(C)C)NC(=O)CNc2c(cc(cc2F)F)F; Fc1cc( F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCN C1=O)C=N; CC(C)C[CH](NC(=O)CNc1c(F)cc(F) cc1F)C(=O)N[CH](C[CH]2CCNC2=O)C=N; CC(C) CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)CNc2c(cc (cc2F)F)F; CC(C)C[C@H](NC(=O)CNc1c(F)cc( F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N |
(S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide; N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 11440 | 99X CHEMBL4168104 |
1 | C18 H20 N2 O4 S | InChI=1S/C18H20N2O4S/c1-2 -19-15-8-9-16(13-6-3-7-14 (17(13)15)18(19)22)25(23, 24)20-10-4-5-12(20)11-21/ h3,6-9,12,21H,2,4-5,10-11 H2,1H3/t12-/m1/s1; LBIMQKNDHURLPV-GFCCVEGCSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC C4CO; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)( =O)N4CCC[CH]4CO; CCN1C(=O)c2cccc3c(ccc1c 23)[S](=O)(=O)N4CCC[C@@H]4CO; CCN1c2ccc( c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H]4CO |
1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one |
| 11441 | 99Y ZINC000004202287 |
0 | C10 H11 N O4 | InChI=1S/C10H11NO4/c11-8( 10(14)15)5-6-1-3-7(4-2-6) 9(12)13/h1-4,8H,5,11H2,(H ,12,13)(H,14,15)/t8-/m1/s 1; YXDGRBPZVQPESQ-MRVPVSSYSA-N |
c1cc(ccc1CC(C(=O)O)N)C(=O)O; N[CH](Cc1cc c(cc1)C(O)=O)C(O)=O; N[C@H](Cc1ccc(cc1)C (O)=O)C(O)=O; c1cc(ccc1C[C@H](C(=O)O)N)C (=O)O; C(N)(Cc1ccc(C(=O)O)cc1)C(=O)O |
4-carboxy-D-phenylalanine |
| 11442 | 99Z CHEMBL2377814 ZINC000095921159 |
1 | C17 H16 N4 O3 S2 | InChI=1S/C17H16N4O3S2/c1- 10-4-2-3-5-13(10)14(22)15 -16(18)21-17(25-15)20-11- 6-8-12(9-7-11)26(19,23)24 /h2-9H,18H2,1H3,(H,20,21) (H2,19,23,24); MVVLOKWZBCMJJG-UHFFFAOYSA-N |
Cc1ccccc1C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O) =O)nc2N; Cc1ccccc1C(=O)c2c(nc(s2)Nc3ccc( cc3)S(=O)(=O)N)N; O=S(=O)(N)c3ccc(Nc1nc( c(s1)C(=O)c2ccccc2C)N)cc3 |
4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 11443 | 9A0 CHEMBL4279420 |
2 | C26 H28 N2 O4 S | InChI=1S/C26H28N2O4S/c1-4 -33(31,32)23-16-10-19(11- 17-23)18-24(29)27-22-14-1 2-20(13-15-22)26(2,3)25(3 0)28-21-8-6-5-7-9-21/h5-1 7H,4,18H2,1-3H3,(H,27,29) (H,28,30); QECSHZAJHGHAOA-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C( C)(C)C(=O)Nc3ccccc3; C(C(=O)Nc2ccc(C(C(= O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC) =O; CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2) C(C)(C)C(=O)Nc3ccccc3)cc1 |
2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide |
| 11444 | 9A1 | 1 | C27 H29 F N4 O3 S | InChI=1S/C27H29FN4O3S/c28 -19-12-23(29-14-19)25(33) 31-20-13-21(32(16-20)27(3 5)18-7-8-18)15-30-26(34)2 4-11-10-22(36-24)9-6-17-4 -2-1-3-5-17/h1-5,10-11,18 -21,23,29H,7-8,12-16H2,(H ,30,34)(H,31,33)/t19-,20+ ,21+,23-/m0/s1; ZFFWZIADZMCJNF-GNXKAVGDSA-N |
F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H]( CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5 CC5; c1ccc(cc1)C#Cc2ccc(s2)C(=O)NC[C@H]3 C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H ](CN5)F; c1ccc(cc1)C#Cc2ccc(s2)C(=O)NCC3 CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F; F[CH] 1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3sc( cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5 |
(4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide; (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 11445 | 9A2 | 27 | C28 H35 F3 N4 O3 | InChI=1S/C28H35F3N4O3/c1- 4-18(2)25-26(37)34(19(3)2 1-12-7-10-20-9-5-6-11-22( 20)21)17-23-33(16-13-24(3 6)35(23)25)27(38)32-15-8- 14-28(29,30)31/h5-7,9-12, 18-19,23,25H,4,8,13-17H2, 1-3H3,(H,32,38)/t18-,19+, 23-,25+/m1/s1; BAZGDIOJCKGDHH-UXELZNRMSA-N |
CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC( F)(F)F)C(C)c3cccc4c3cccc4; CC[C@@H](C)[C @H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC( F)(F)F)[C@@H](C)c3cccc4c3cccc4; CC[CH](C )[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)C1 =O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[C@@H]( C)[C@@H]1N2[C@H](CN([C@@H](C)c3cccc4cccc c34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
(6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 11446 | 9A3 | 16 | C27 H20 F3 N3 O4 | InChI=1S/C27H20F3N3O4/c28 -27(29,30)20-10-6-18(7-11 -20)15-26(37-36)25(35)33- 16-23(19-8-12-21(34)13-9- 19)31-22(24(33)32-26)14-1 7-4-2-1-3-5-17/h1-13,16,3 4,36H,14-15H2/t26-/m0/s1; ISIFAODRJRHDGD-SANMLTNESA-N |
c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc( cc4)C(F)(F)F)OO)c5ccc(cc5)O; OO[C@]1(Cc2 ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4 )c5ccc(O)cc5)C1=O; c5(CC=2C1=NC(C(N1C=C( N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F )F)ccccc5; c1ccc(cc1)CC2=NC(=CN3C2=N[C@@ ](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5 )O; OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C (N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O |
(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one |
| 11447 | 9A4 CHEMBL116709 ZINC000012358664 |
1 | C4 H8 O | InChI=1S/C4H8O/c1-2-3-4-5 /h2-3,5H,4H2,1H3/b3-2-; WCASXYBKJHWFMY-IHWYPQMZSA-N |
C\C=C/CO; CC=CCO; OC[C@H]=CC; C/C=C\CO | (2Z)-but-2-en-1-ol |
| 11448 | 9A5 CHEMBL4596071 |
2 | C30 H36 Cl N5 O | InChI=1S/C30H36ClN5O/c31- 21-13-14-24-28(18-21)36-2 7-12-6-4-10-23(27)29(24)3 3-15-7-1-2-8-16-34-30(37) 25(32)17-20-19-35-26-11-5 -3-9-22(20)26/h3,5,9,11,1 3-14,18-19,25,35H,1-2,4,6 -8,10,12,15-17,32H2,(H,33 ,36)(H,34,37)/t25-/m0/s1; MSZVAOQNSCIOAB-VWLOTQADSA-N |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NCCCCCC Nc3c4ccc(cc4nc5c3CCCC5)Cl)N; N[CH](Cc1c[ nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5c c(Cl)ccc35; N[C@@H](Cc1c[nH]c2ccccc12)C( =O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35; c1c cc2c(c1)c(c[nH]2)CC(C(=O)NCCCCCCNc3c4ccc (cc4nc5c3CCCC5)Cl)N |
(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide |
| 11449 | 9A6 | 1 | C25 H27 N7 | InChI=1S/C25H27N7/c1-18-1 6-24(30-29-18)28-25-21-10 -9-20(32-14-12-31(2)13-15 -32)17-22(21)26-23(27-25) 11-8-19-6-4-3-5-7-19/h3-1 1,16-17H,12-15H2,1-2H3,(H 2,26,27,28,29,30)/b11-8+; DKCSQCAVMRLWQW-DHZHZOJOSA-N |
CN1CCN(CC1)c3cc4nc([C@H]=Cc2ccccc2)nc(c4 cc3)Nc5cc(nn5)C; CN1CCN(CC1)c2ccc3c(Nc4c c(C)[nH]n4)nc(/C=C/c5ccccc5)nc3c2; Cc1cc (n[nH]1)Nc2c3ccc(cc3nc(n2)/C=C/c4ccccc4) N5CCN(CC5)C; CN1CCN(CC1)c2ccc3c(Nc4cc(C) [nH]n4)nc(C=Cc5ccccc5)nc3c2; Cc1cc(n[nH] 1)Nc2c3ccc(cc3nc(n2)C=Cc4ccccc4)N5CCN(CC 5)C |
7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine |
| 11450 | 9A7 CHEMBL118459 ZINC000001758744 |
3 | C4 H8 O | InChI=1S/C4H8O/c1-2-3-4-5 /h2-3,5H,4H2,1H3/b3-2+; WCASXYBKJHWFMY-NSCUHMNNSA-N |
CC=CCO; C\C=C\CO; OC[C@H]=[C@H]C; C/C=C/ CO |
(2E)-but-2-en-1-ol |
| 11451 | 9A8 | 2 | C17 H16 N2 O2 | InChI=1S/C17H16N2O2/c1-11 (2)21-13-9-7-12(8-10-13)1 6-18-15-6-4-3-5-14(15)17( 20)19-16/h3-11H,1-2H3,(H, 18,19,20); COESBKQDPONYFC-UHFFFAOYSA-N |
CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one |
| 11452 | 9A9 | 1 | C14 H21 N3 O3 | InChI=1S/C14H21N3O3/c1-17 (10-5-8-13(18)16-20)11-9- 15-14(19)12-6-3-2-4-7-12/ h2-4,6-7,20H,5,8-11H2,1H3 ,(H,15,19)(H,16,18); WOJAVXMANLPPBT-UHFFFAOYSA-N |
CN(CCCC(=O)NO)CCNC(=O)c1ccccc1; O=C(NCCN (C)CCCC(=O)NO)c1ccccc1 |
N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide |
| 11453 | 9AA CHEMBL4061548 |
1 | C12 H14 N2 O4 S | InChI=1S/C12H14N2O4S/c1-1 7-8-4-3-7(9(5-8)18-2)6-12 (16)10(15)13-11(19)14-12/ h3-5,16H,6H2,1-2H3,(H2,13 ,14,15,19)/t12-/m0/s1; HCADMEQVRWTPEA-LBPRGKRZSA-N |
COc1ccc(c(c1)OC)CC2(C(=O)NC(=S)N2)O; COc 1ccc(C[C]2(O)NC(=S)NC2=O)c(OC)c1; COc1cc c(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1; COc1ccc (c(c1)OC)C[C@@]2(C(=O)NC(=S)N2)O; c1cc(c c(c1CC2(C(NC(=S)N2)=O)O)OC)OC |
(5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one |
| 11454 | 9AB | 1 | C15 H16 Br4 N2 O2 | InChI=1S/C15H16Br4N2O2/c1 6-10-11(17)13(19)15-14(12 (10)18)20-8-21(15)7-5-3-1 -2-4-6-9(22)23/h8H,1-7H2, (H,22,23); OTAXRRBXSSWBKI-UHFFFAOYSA-N |
OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c 12; c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2Br)Br )Br)Br |
8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid |
| 11455 | 9AC CHEMBL2159007 ZINC000004181048 |
0 | C14 H9 N O2 | InChI=1S/C14H9NO2/c16-14( 17)13-9-5-1-3-7-11(9)15-1 2-8-4-2-6-10(12)13/h1-8H, (H,16,17); IYRYQBAAHMBIFT-UHFFFAOYSA-N |
OC(=O)c1c2ccccc2nc3ccccc13; c1ccc2c(c1)c (c3ccccc3n2)C(=O)O; O=Cc1c3c(nc2c1cccc2) cccc3 |
9-ACRIDINECARBONYL; 9-ACRIDINOYL |
| 11456 | 9AD CHEMBL37656 ZINC000005957862 |
0 | C18 H20 N4 O | InChI=1S/C18H20N4O/c1-22( 2)11-10-20-18(23)14-8-5-7 -13-16(19)12-6-3-4-9-15(1 2)21-17(13)14/h3-9H,10-11 H2,1-2H3,(H2,19,21)(H,20, 23); YLGMVQJPGUHTRO-UHFFFAOYSA-N |
CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12; CN (C)CCNC(=O)c1cccc2c1nc3ccccc3c2N; O=C(c2 cccc1c(c3c(nc12)cccc3)N)NCCN(C)C |
9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE |
| 11457 | 9AE ZINC000002020019 |
2 | C11 H25 N | InChI=1S/C11H25N/c1-9(2)7 -6-8-11(5)12-10(3)4/h9-12 H,6-8H2,1-5H3/t11-/m0/s1; NKGYBXHAQAKSSG-NSHDSACASA-N |
CC(C)CCC[C@H](C)NC(C)C; C[C@@H](CCCC(C)C )NC(C)C; CC(C)CCC[CH](C)NC(C)C; CC(C)CCC C(C)NC(C)C |
(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine |
| 11458 | 9AF CHEMBL2046866 ZINC000027088632 |
1 | C33 H42 N4 O6 | InChI=1S/C33H42N4O6/c1-21 -28(31(38)42-4)30(29(22(2 )35-21)32(39)43-5)25-10-6 -11-26(19-25)36-33(40)34- 15-8-16-37-17-13-23(14-18 -37)24-9-7-12-27(20-24)41 -3/h6-7,9-12,19-20,23,30, 35H,8,13-18H2,1-5H3,(H2,3 4,36,40); WMYSXJSJXZFODY-UHFFFAOYSA-N |
C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NC CCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC; C C1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O )NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC; COC (=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CC C(CC3)c4cccc(OC)c4)c2)C(=O)OC)C |
dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| 11459 | 9AG ZINC000002576561 |
1 | C14 H15 N O | InChI=1S/C14H15NO/c1-15-1 1-12-7-9-14(10-8-12)16-13 -5-3-2-4-6-13/h2-10,15H,1 1H2,1H3; YWBKPTGYRUSBFV-UHFFFAOYSA-N |
CNCc1ccc(cc1)Oc2ccccc2; c2cccc(Oc1ccc(CN C)cc1)c2; CNCc1ccc(Oc2ccccc2)cc1 |
N-methyl-1-(4-phenoxyphenyl)methanamine |
| 11460 | 9AH ZINC000001635578 |
2 | C10 H20 N2 | InChI=1S/C10H20N2/c1-3-8- 12(9-4-2)10-6-5-7-11/h3-6 ,8-10H2,1-2H3; FLJPZKPNJVGMHO-UHFFFAOYSA-N |
CCCN(CCC)CCCC#N | 4-(dipropylamino)butanenitrile |
| 11461 | 9AI | 5 | C4 H7 N S | InChI=1S/C4H7NS/c1-2-3-5- 4-6/h2,4H,1,3H2,(H,5,6); PDIXEKZHQJNVMI-UHFFFAOYSA-N |
C=CCNC=S; S=CNC\C=C | N-prop-2-en-1-ylthioformamide |
| 11462 | 9AJ CHEMBL4065122 DB14785 ZINC000220197997 |
3 | C37 H44 N8 O4 | InChI=1S/C37H44N8O4/c1-23 -18-42(27-21-49-22-27)9-1 0-43(23)26-5-6-33(39-17-2 6)40-30-13-25(19-41(4)35( 30)47)28-7-8-38-34(29(28) 20-46)45-12-11-44-31(36(4 5)48)14-24-15-37(2,3)16-3 2(24)44/h5-8,13-14,17,19, 23,27,46H,9-12,15-16,18,2 0-22H2,1-4H3,(H,39,40)/t2 3-/m0/s1; WNEODWDFDXWOLU-QHCPKHFHSA-N |
c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O) N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6C O)C(c78)=O; C[C@H]1CN(CCN1c2ccc(NC3=CC(= CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C 5=O)c4CO)nc2)C8COC8; C[CH]1CN(CCN1c2ccc( NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C )Cc7cc6C5=O)c4CO)nc2)C8COC8; CC1CN(CCN1c 2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N 5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8; C[C@ H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4 ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C 8COC8 |
|
| 11463 | 9AK ZINC000019366922 |
2 | C6 H16 N2 O | InChI=1S/C6H16N2O/c1-6(2, 7)5-8-3-4-9/h8-9H,3-5,7H2 ,1-2H3; OEDKOOAJXTXCQZ-UHFFFAOYSA-N |
CC(C)(N)CNCCO; CC(C)(CNCCO)N | N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine |
| 11464 | 9AL ZINC000098208616 |
0 | C13 H20 N2 O2 | InChI=1S/C13H20N2O2/c1-3- 11(10-7-5-4-6-8-10)15-13( 17)12(16)9(2)14/h4-9,11-1 2,16H,3,14H2,1-2H3,(H,15, 17)/t9-,11+,12-/m0/s1; XIUYRYRUMOABLH-WCQGTBRESA-N |
CCC(c1ccccc1)NC(=O)C(C(C)N)O; CC[CH](NC( =O)[CH](O)[CH](C)N)c1ccccc1; O=C(NC(c1cc ccc1)CC)C(O)C(N)C; CC[C@H](c1ccccc1)NC(= O)[C@H]([C@H](C)N)O; CC[C@@H](NC(=O)[C@@ H](O)[C@H](C)N)c1ccccc1 |
(2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide |
| 11465 | 9AM CHEMBL140830 DB04227 ZINC000005884079 |
2 | C11 H18 N2 O7 | InChI=1S/C11H18N2O7/c1-4( 14)13-8-5(15)2-7(11(18)19 )20-10(8)9(17)6(16)3-12/h 2,5-6,8-10,15-17H,3,12H2, 1H3,(H,13,14)(H,18,19)/t5 -,6+,8+,9+,10+/m0/s1; VJTPBNUXDULDQD-UFGQHTETSA-N |
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H]( O)[C@H](O)CN)C(O)=O; O=C(O)C=1OC(C(O)C(O )CN)C(NC(=O)C)C(O)C=1; CC(=O)NC1C(C=C(OC 1C(C(CN)O)O)C(=O)O)O; CC(=O)N[C@@H]1[C@H ](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O )O; CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O) [CH](O)CN)C(O)=O |
9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
| 11466 | 9AN CHEMBL3289110 ZINC000048603426 |
2 | C14 H10 N2 O2 | InChI=1S/C14H10N2O2/c17-1 0-5-3-4-9(8-10)13-15-12-7 -2-1-6-11(12)14(18)16-13/ h1-8,17H,(H,15,16,18); XMXQFRPDUIBGED-UHFFFAOYSA-N |
Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2; c1ccc2c( c1)C(=O)NC(=N2)c3cccc(c3)O |
2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one |
| 11467 | 9AO CHEMBL3747822 ZINC000653802069 |
1 | C33 H41 N7 O5 | InChI=1S/C33H41N7O5/c1-2- 28(42)35-20-21-37-33(45)4 0-32(34)36-19-9-14-27(30( 43)38-22-23-15-17-26(41)1 8-16-23)39-31(44)29(24-10 -5-3-6-11-24)25-12-7-4-8- 13-25/h3-8,10-13,15-18,27 ,29,41H,2,9,14,19-22H2,1H 3,(H,35,42)(H,38,43)(H,39 ,44)(H4,34,36,37,40,45)/t 27-/m1/s1; VQHNWOOVOKYJNL-HHHXNRCGSA-N |
C(C(NCCNC(/N=C(\N)NCCCC(C(=O)NCc1ccc(O)c c1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C; CC C(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NC c1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3; C CC(=O)NCCNC(=O)N=C(N)NCCC[CH](NC(=O)C(c1 ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3; CCC( =O)NCCNC(=O)N=C(N)NCCCC(C(=O)NCc1ccc(cc1 )O)NC(=O)C(c2ccccc2)c3ccccc3; CCC(=O)NCC NC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1) c2ccccc2)C(=O)NCc3ccc(O)cc3 |
N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide |
| 11468 | 9AP CHEMBL83088 DB03369 ZINC000001509324 |
2 | C14 H11 N | InChI=1S/C14H11N/c15-14-9 -10-5-1-2-6-11(10)12-7-3- 4-8-13(12)14/h1-9H,15H2; KIHQWOBUUIPWAN-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c3c2cccc3)N; Nc1cc2ccccc2c 3ccccc13; c23c1ccccc1cc(N)c2cccc3 |
9-AMINOPHENANTHRENE |
| 11469 | 9AQ CHEMBL3289384 |
2 | C16 H14 N2 O2 | InChI=1S/C16H14N2O2/c1-2- 20-12-9-7-11(8-10-12)15-1 7-14-6-4-3-5-13(14)16(19) 18-15/h3-10H,2H2,1H3,(H,1 7,18,19); SCZPZJODHBFEBR-UHFFFAOYSA-N |
CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one |
| 11470 | 9AR CHEMBL600828 DB02636 |
3 | C17 H11 N O8 | InChI=1S/C17H11NO8/c1-24- 15-8-4-10(18(22)23)13-9(1 7(20)21)5-12-16(26-6-25-1 2)14(13)7(8)2-3-11(15)19/ h2-5,19H,6H2,1H3,(H,20,21 ); UCLGCTLOEZZSLA-UHFFFAOYSA-N |
COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N +](=O)[O-])O; COc1c(O)ccc2c1cc(c3c(cc4OC Oc4c23)C(O)=O)[N+]([O-])=O; [O-][N+](=O) c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC |
9-HYDROXY ARISTOLOCHIC ACID; 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID |
| 11471 | 9AT ZINC000002046871 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c1-2(7 )3(5)4(6)8/h2-3,7H,5H2,1H 3,(H2,6,8)/t2-,3+/m1/s1; PZUOEYPTQJILHP-GBXIJSLDSA-N |
C[C@H]([C@@H](C(=O)N)N)O; C[C@@H](O)[C@H ](N)C(N)=O; CC(C(C(=O)N)N)O; C[CH](O)[CH ](N)C(N)=O |
(2S,3R)-2-amino-3-hydroxy-butanamide; AMIDATED THREONINE |
| 11472 | 9AU CHEMBL268393 ZINC000005158566 |
11 | C24 H30 O3 | InChI=1S/C24H30O3/c1-17(2 )9-7-10-18(3)11-8-12-19(4 )15-16-21-23(25)20-13-5-6 -14-22(20)27-24(21)26/h5- 6,9,11,13-15,25H,7-8,10,1 2,16H2,1-4H3/b18-11+,19-1 5+; NJJDBBUWWOAOLD-CFBAGHHKSA-N |
CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C )C)C; CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2c cccc2OC1=O; CC(C)=CCCC(/C)=C/CCC(/C)=C/C C1=C(O)c2ccccc2OC1=O; CC(=CCC/C(=C/CC/C( =C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C |
4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one |
| 11473 | 9AW | 2 | C19 H13 N3 O | InChI=1S/C19H13N3O/c23-19 -15-5-1-2-7-17(15)21-18(2 2-19)14-10-8-13(9-11-14)1 6-6-3-4-12-20-16/h1-12H,( H,21,22,23); YFPZUOWERSWGPK-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)c4ccccn 4; O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4 |
2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one |
| 11474 | 9AX ZINC000059207342 |
2 | C20 H36 O7 P2 | InChI=1S/C20H36O7P2/c1-15 (11-14-26-29(24,25)27-28( 21,22)23)10-13-20(5)16(2) 8-9-17-18(20)7-6-12-19(17 ,3)4/h9,11,16,18H,6-8,10, 12-14H2,1-5H3,(H,24,25)(H 2,21,22,23)/b15-11+/t16-, 18+,20+/m0/s1; BPSHPRCHMGHBGC-AHKHSGQUSA-N |
C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O )(O)OP(=O)(O)O)/C)CCCC2(C)C; C[CH]1CC=C2 [CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(= O)O[P](O)(O)=O; O=P(O)(OP(=O)(O)O)OC[C@H ]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C; CC1 CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C )CCCC2(C)C; C[C@H]1CC=C2[C@@H](CCCC2(C)C )[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O )=O |
(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| 11475 | 9AY CHEMBL1319452 ZINC000000331686 |
1 | C7 H10 N2 | InChI=1S/C7H10N2/c1-5-2-3 -6(8)7(9)4-5/h2-4H,8-9H2, 1H3; DGRGLKZMKWPMOH-UHFFFAOYSA-N |
Cc1ccc(N)c(N)c1; c1cc(C)cc(c1N)N; Cc1ccc (c(c1)N)N |
4-methylbenzene-1,2-diamine |
| 11476 | 9AZ | 1 | C20 H19 N3 O5 | InChI=1S/C20H19N3O5/c1-2- 20(28,19(26)27)13-7-16-17 -10(8-23(16)18(25)12(13)9 -24)6-11-14(21)4-3-5-15(1 1)22-17/h3-7,24,28H,2,8-9 ,21H2,1H3,(H,26,27)/t20-/ m0/s1; MHKQCKWRWFVLGF-FQEVSTJZSA-N |
CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N) CO)(C(=O)O)O; CC[C@](C1=C(C(=O)N2Cc3cc4c (cccc4nc3C2=C1)N)CO)(C(=O)O)O; O=C(O)C(O )(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO) CC; CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc 4c(N)cccc4nc3C2=C1; CC[C@@](O)(C(O)=O)C1 =C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1 |
(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid; 9 Amino camptothecin, open form |
| 11477 | 9B0 CHEMBL4297278 DB12508 ZINC000096179269 |
5 | C40 H66 N2 O9 | InChI=1S/C40H66N2O9/c1-7- 32(44)29(4)37-33(49-37)26 -39(5,47)19-12-13-27(2)36 -28(3)16-17-34(40(6,48)20 -18-31(43)25-35(45)51-36) 50-38(46)42-23-21-41(22-2 4-42)30-14-10-8-9-11-15-3 0/h12-13,16-17,19,28-34,3 6-37,43-44,47-48H,7-11,14 -15,18,20-26H2,1-6H3/b17- 16+,19-12+,27-13+/t28-,29 +,31+,32-,33+,34-,36+,37+ ,39-,40+/m0/s1; MNOMBFWMICHMKG-MGYWSNOQSA-N |
CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@]( C)(/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H] ([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)N3CC N(CC3)C4CCCCCC4)C)O)O; CCC(C(C)C1C(O1)CC (C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)( C)O)OC(=O)N3CCN(CC3)C4CCCCCC4)C)O)O; CC[ CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C (C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC (=O)N3CCN(CC3)C4CCCCCC4)C=C[CH]2C; CC[C@ H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O) /C=C/C=C(C)/[C@H]2OC(=O)C[C@H](O)CC[C@@] (C)(O)[C@@H](OC(=O)N3CCN(CC3)C4CCCCCC4)\ C=C\[C@@H]2C |
[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate |
| 11478 | 9B1 CHEMBL3670082 ZINC000072318153 |
1 | C29 H29 N5 O3 S | InChI=1S/C29H29N5O3S/c1-2 9(2)12-20-19-8-10-34(28(3 7)26(19)38-24(20)13-29)23 -6-4-5-18(21(23)15-35)17- 11-22(27(36)33(3)14-17)32 -25-7-9-30-16-31-25/h4-7, 9,11,14,16,35H,8,10,12-13 ,15H2,1-3H3,(H,30,31,32); QAESSIFTPVEYRY-UHFFFAOYSA-N |
c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4C O)C5=CN(C(C(=C5)Nc6ccncn6)=O)C; CN1C=C(C =C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C )Cc6sc5C4=O)c3CO; CC1(Cc2c3c(sc2C1)C(=O) N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6cc ncn6)C)C |
2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one |
| 11479 | 9B2 | 2 | C19 H19 N3 O | InChI=1S/C19H19N3O/c23-19 -16-6-2-3-7-17(16)20-18(2 1-19)14-8-10-15(11-9-14)2 2-12-4-1-5-13-22/h2-3,6-1 1H,1,4-5,12-13H2,(H,20,21 ,23); CVOACSZXXZBJFG-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC 4; O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4 |
2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one |
| 11480 | 9B3 | 1 | C9 H11 Cl N2 O2 Se | InChI=1S/C9H11ClN2O2Se/c1 0-7-2-5(3-12-8(7)11)1-6(4 -15)9(13)14/h2-3,6,15H,1, 4H2,(H2,11,12)(H,13,14)/t 6-/m1/s1; ZMJHVPIYUURBAQ-ZCFIWIBFSA-N |
c1c(cnc(c1Cl)N)CC(C[SeH])C(=O)O; Nc1ncc( C[C@H](C[SeH])C(O)=O)cc1Cl; c1c(cnc(c1Cl )N)C[C@H](C[SeH])C(=O)O; Nc1ncc(C[CH](C[ SeH])C(O)=O)cc1Cl |
(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid |
| 11481 | 9B4 | 0 | C20 H42 O9 | InChI=1S/C20H42O9/c1-15(2 2)6-25-12-20(11-21,13-26- 9-18(4)28-7-16(2)23)14-27 -10-19(5)29-8-17(3)24/h15 -19,21-24H,6-14H2,1-5H3/t 15-,16-,17-,18-,19-/m1/s1; XAZUABIGWFVOAV-FVVUREQNSA-N |
C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O )COC[C@@H](C)OC[C@@H](C)O)O; CC(COCC(CO) (COCC(C)OCC(C)O)COCC(C)OCC(C)O)O; C[CH]( O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH ](C)OC[CH](C)O; C[C@@H](O)COC[C@](CO)(CO C[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@ @H](C)O; CC(COCC(CO)(COCC(C)O)COCC(OCC(O )C)C)OCC(O)C |
(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol; Pentaerythritol propoxylate (5/4 PO/OH) |
| 11482 | 9B5 CHEMBL4227864 |
4 | C21 H26 N4 O4 S | InChI=1S/C21H26N4O4S/c1-1 2-19(30-11-23-12)16-6-4-1 5(5-7-16)9-22-20(28)18-8- 17(27)10-25(18)21(29)13(2 )24-14(3)26/h4-7,11,13,17 -18,27H,8-10H2,1-3H3,(H,2 2,28)(H,24,26)/t13-,17+,1 8-/m0/s1; JKHAXURJIZDRKK-VHSSKADRSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C)NC(=O)C)O; C[CH](NC(C)= O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2) c3scnc3C; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C C(CN3C(=O)C(C)NC(=O)C)O; C[C@H](NC(C)=O) C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2) c3scnc3C |
(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11483 | 9B6 ZINC000098208617 |
1 | C22 H16 F3 N5 O4 | InChI=1S/C22H16F3N5O4/c1- 10-17(11(2)34-29-10)12-8- 13-18(28-20(12)32-3)19-14 (9-26-13)27-21(31)30(19)1 5-6-4-5-7-16(15)33-22(23, 24)25/h4-9H,1-3H3,(H,27,3 1); RNXZKJNNYCWPJH-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5cc ccc5OC(F)(F)F)nc2OC; COc1nc2c(cc1c3c(C)o nc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24; FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c 34)OC)c5c(onc5C)C |
7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one |
| 11484 | 9B7 CHEMBL4803833 |
3 | C20 H22 N8 O14 P2 | InChI=1S/C20H22N8O14P2/c2 9-11-13-7(39-19(11)27-5-2 5-9-15(27)21-3-23-17(9)31 )1-37-43(33,34)42-14-8(2- 38-44(35,36)41-13)40-20(1 2(14)30)28-6-26-10-16(28) 22-4-24-18(10)32/h3-8,11- 14,19-20,29-30H,1-2H2,(H, 33,34)(H,35,36)(H,21,23,3 1)(H,22,24,32)/t7-,8-,11- ,12-,13-,14-,19-,20-/m1/s 1; VFTRASQVWRBMKD-XPWFQUROSA-N |
O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH]( O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(= O)N=CNc45)n6cnc7C(=O)N=CNc67; O[C@@H]1[C @@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[ C@@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C( =O)N=CNc45)n6cnc7C(=O)N=CNc67; c1nc2c(n1 C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC( C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O; c1nc2 c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)( O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H ]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O; C5(C( C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c 3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6 nc7 |
3',3'-cdIMP; (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H, 7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione |
| 11485 | 9B8 CHEMBL4225714 |
4 | C26 H34 N4 O5 S | InChI=1S/C26H34N4O5S/c1-1 5-21(36-14-28-15)17-7-5-1 6(6-8-17)10-27-24(33)20-9 -19(31)11-30(20)25(34)22( 26(2,3)4)29-23(32)18-12-3 5-13-18/h5-8,14,18-20,22, 31H,9-13H2,1-4H3,(H,27,33 )(H,29,32)/t19-,20+,22-/m 1/s1; NKBZEWGYKXYCGU-RZUBCFFCSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O) C(C(C)(C)C)NC(=O)C4COC4)O; Cc1ncsc1c2ccc (CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]( NC(=O)C4COC4)C(C)(C)C)cc2; Cc1ncsc1c2ccc (CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O) C4COC4)C(C)(C)C)cc2; Cc1c(scn1)c2ccc(cc2 )CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C) (C)C)NC(=O)C4COC4)O |
(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11486 | 9B9 | 1 | C30 H35 F N4 O4 | InChI=1S/C30H35FN4O4/c1-3 9-18-23-12-22(23)5-3-2-4- 19-6-8-20(9-7-19)28(36)33 -16-26-14-25(17-35(26)30( 38)21-10-11-21)34-29(37)2 7-13-24(31)15-32-27/h6-9, 21-27,32H,10-18H2,1H3,(H, 33,36)(H,34,37)/t22-,23+, 24+,25-,26-,27+/m1/s1; WSHJZKFMSGXGDG-MSXPJASTSA-N |
COCC1CC1C#CC#Cc2ccc(cc2)C(=O)NCC3CC(CN3C (=O)C4CC4)NC(=O)C5CC(CN5)F; COC[CH]1C[CH ]1C#CC#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C (=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5; COC[C@ @H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3 C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H ](CN5)F; COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc 2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(= O)[C@@H]5C[C@H](F)CN5 |
(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide; (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 11487 | 9BA CHEMBL4116919 |
1 | C28 H44 N8 O5 | InChI=1S/C28H44N8O5/c1-6- 19-23(38)35-21(18-11-8-7- 9-12-18)25(40)31-16-14-28 (4,36-22(37)17(2)3)26(41) 34-20(24(39)33-19)13-10-1 5-32-27(29)30-5/h7-9,11-1 2,17,19-21H,6,10,13-16H2, 1-5H3,(H,31,40)(H,33,39)( H,34,41)(H,35,38)(H,36,37 )(H3,29,30,32)/t19-,20-,2 1+,28+/m0/s1; ZAIPJVQTYUSDTG-LDFBIXNTSA-N |
CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C (NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N; CC[C@@ H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C )(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C )C; [H]/N=C(\NC)/NCCC[C@H]1C(=O)N[C@H](C (=O)N[C@@H](C(=O)NCC[C@@](C(=O)N1)(C)NC( =O)C(C)C)c2ccccc2)CC; CC[CH]1NC(=O)[CH]( CCCNC(=N)NC)NC(=O)[C](C)(CCNC(=O)[CH](NC 1=O)c2ccccc2)NC(=O)C(C)C; CCC1C(=O)NC(C( =O)NCCC(C(=O)NC(C(=O)N1)CCCNC(=N)NC)(C)N C(=O)C(C)C)c2ccccc2 |
N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide |
| 11488 | 9BB | 0 | C10 H16 N2 O4 S | InChI=1S/C10H16N2O4S/c11- 8(5-17)12-10(15)16-7-3-1- 6(2-4-7)9(13)14/h5-7,17H, 1-4,11H2,(H,12,15)(H,13,1 4)/b8-5+/t6-,7-; OFUHKCFVSAMLRP-YMPIFHGYSA-N |
C1CC(CCC1C(=O)O)OC(=O)N/C(=C/S)/N; C1CC( CCC1C(=O)O)OC(=O)NC(=CS)N; NC(NC(=O)O[CH ]1CC[CH](CC1)C(O)=O)=CS; N\C(NC(=O)O[C@H ]1CC[C@@H](CC1)C(O)=O)=C/S; O=C(OC1CCC(C (=O)O)CC1)NC(=C\S)\N |
trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid |
| 11489 | 9BC CHEMBL473104 ZINC000001534967 |
1 | C21 H22 N2 O3 | InChI=1S/C21H22N2O3/c24-2 1(25)19-12-7-13-23(16-19) 14-15-26-22-20(17-8-3-1-4 -9-17)18-10-5-2-6-11-18/h 1-6,8-12H,7,13-16H2,(H,24 ,25); NGNALWDRPKNJGR-UHFFFAOYSA-N |
OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C 1; c1ccc(cc1)C(=NOCCN2CCC=C(C2)C(=O)O)c3 ccccc3 |
1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid; NO-711 |
| 11490 | 9BD CHEMBL571159 DB07300 ZINC000045256308 |
1 | C19 H19 N5 O3 | InChI=1S/C19H19N5O3/c1-25 -5-6-27-17-9-15-13(7-16(1 7)26-2)12-8-18(24-4-3-21- 11-24)23-19(20)14(12)10-2 2-15/h3-4,7-11H,5-6H2,1-2 H3,(H2,20,23); QSSGYSRUMIOURP-UHFFFAOYSA-N |
COCCOc1cc2c(cc1OC)c3cc(nc(c3cn2)N)n4ccnc 4; COCCOc1cc2ncc3c(N)nc(cc3c2cc1OC)n4ccn c4; n1c(c3c(cc1n2ccnc2)c4cc(OC)c(OCCOC)c c4nc3)N |
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine |
| 11491 | 9BE | 12 | C8 H9 N S | InChI=1S/C8H9NS/c10-7-9-6 -8-4-2-1-3-5-8/h1-5,7H,6H 2,(H,9,10); QAADZYUXQLUXFX-UHFFFAOYSA-N |
S=CNCc1ccccc1; c1ccc(cc1)CNC=S | N-benzylthioformamide |
| 11492 | 9BF CHEMBL4518504 ZINC000000162364 |
5 | C12 H13 N O | InChI=1S/C12H13NO/c1-9(14 )6-7-10-8-13-12-5-3-2-4-1 1(10)12/h2-5,8,13H,6-7H2, 1H3; ZJCUUXGLZWBCIL-UHFFFAOYSA-N |
CC(=O)CCc1c[nH]c2c1cccc2; CC(=O)CCc1c[nH ]c2ccccc12 |
4-(1~{H}-indol-3-yl)butan-2-one |
| 11493 | 9BG | 53 | C20 H26 N10 O14 P2 | InChI=1S/C20H26N10O14P2/c 21-14-8-15(24-3-23-14)29( 4-25-8)18-11(33)12(43-45( 35,36)37)7(42-18)2-40-46( 38,39)44-13-10(32)6(1-31) 41-19(13)30-5-26-9-16(30) 27-20(22)28-17(9)34/h3-7, 10-13,18-19,31-33H,1-2H2, (H,38,39)(H2,21,23,24)(H2 ,35,36,37)(H3,22,27,28,34 )/t6-,7-,10-,11-,12-,13-, 18-,19-/m1/s1; OVXKSNAROFCXFB-INFSMZHSSA-N |
NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH](O)[CH ]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[ P](O)(O)=O)n5cnc6c(N)ncnc56)c2N1; c1nc(c 2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n 5cnc6c5NC(=NC6=O)N)CO)O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C4C(C(OC4n5cnc6c5NC(=NC6=O)N)CO)O)OP(=O) (O)O)O)N; c2nc1C(=O)N=C(N)Nc1n2C3C(C(C(O 3)CO)O)OP(O)(OCC6OC(n5c4ncnc(N)c4nc5)C(C 6OP(O)(=O)O)O)=O; NC1=NC(=O)c2ncn([C@@H] 3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(=O)OC[ C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O) n5cnc6c(N)ncnc56)c2N1 |
2',5'-GpAp; [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| 11494 | 9BH CHEMBL4229211 |
4 | C27 H36 N4 O4 S | InChI=1S/C27H36N4O4S/c1-1 6-22(36-15-29-16)18-10-8- 17(9-11-18)13-28-25(34)21 -12-20(32)14-31(21)26(35) 23(27(2,3)4)30-24(33)19-6 -5-7-19/h8-11,15,19-21,23 ,32H,5-7,12-14H2,1-4H3,(H ,28,34)(H,30,33)/t20-,21+ ,23-/m1/s1; DKNMIOWXDLCWDG-FUPPJEDESA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4CCC4)O; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4CCC4)C(C)(C)C)cc2; Cc1ncs c1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O) [C@@H](NC(=O)C4CCC4)C(C)(C)C)cc2; Cc1c(s cn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C) (C)C)NC(=O)C4CCC4)O |
(2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11495 | 9BI | 1 | C14 H21 N3 O3 | InChI=1S/C14H21N3O3/c1-17 (10-5-8-14(19)16-20)11-9- 13(18)15-12-6-3-2-4-7-12/ h2-4,6-7,20H,5,8-11H2,1H3 ,(H,15,18)(H,16,19); XWKAYUOSXSESEL-UHFFFAOYSA-N |
O=C(Nc1ccccc1)CCN(C)CCCC(=O)NO; CN(CCCC( =O)NO)CCC(=O)Nc1ccccc1 |
4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide |
| 11496 | 9BJ | 2 | C18 H24 N4 O16 P2 | InChI=1S/C18H24N4O16P2/c2 3-10-1-4-21(17(28)19-10)1 5(27)12(25)8-3-6-34-39(30 ,31)38-14-9(7-35-40(32,33 )37-8)36-16(13(14)26)22-5 -2-11(24)20-18(22)29/h1-2 ,4-5,8-9,12-16,25-27H,3,6 -7H2,(H,30,31)(H,32,33)(H ,19,23,28)(H,20,24,29)/t8 -,9-,12-,13-,14-,15-,16-/ m1/s1; SDBXSRQCWCPJQL-WXFFCYTBSA-N |
C1COP(=O)(OC2C(COP(=O)(OC1C(C(N3C=CC(=O) NC3=O)O)O)O)OC(C2O)N4C=CC(=O)NC4=O)O; O[ CH]([CH](O)N1C=CC(=O)NC1=O)[CH]2CCO[P](O )(=O)O[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O )O2)N4C=CC(=O)NC4=O; O[C@@H]([C@@H](O)N1 C=CC(=O)NC1=O)[C@H]2CCO[P](O)(=O)O[C@H]3 [C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O2)N 4C=CC(=O)NC4=O; C1COP(=O)(O[C@@H]2[C@@H] (COP(=O)(O[C@H]1[C@H]([C@H](N3C=CC(=O)NC 3=O)O)O)O)O[C@H]([C@@H]2O)N4C=CC(=O)NC4= O)O; C3(C(C1C(COP(=O)(OC(CCOP(O1)(=O)O)C (C(O)N2C(NC(C=C2)=O)=O)O)O)O3)O)N4C=CC(N C4=O)=O |
3',3'-cdUMP; 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione |
| 11497 | 9BK CHEMBL4228624 |
4 | C28 H37 N5 O5 S | InChI=1S/C28H37N5O5S/c1-1 6-22(39-15-30-16)19-8-6-1 8(7-9-19)13-29-24(36)21-1 2-20(35)14-33(21)25(37)23 (27(3,4)5)31-26(38)28(10- 11-28)32-17(2)34/h6-9,15, 20-21,23,35H,10-14H2,1-5H 3,(H,29,36)(H,31,38)(H,32 ,34)/t20-,21+,23-/m1/s1; SFLOLDSFURSREE-FUPPJEDESA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O) C(C(C)(C)C)NC(=O)C4(CC4)NC(=O)C)O; Cc1c( scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C (=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)NC(=O)C) O; CC(=O)NC1(CC1)C(=O)N[CH](C(=O)N2C[CH] (O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)( C)C; CC(=O)NC1(CC1)C(=O)N[C@H](C(=O)N2C[ C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C) C(C)(C)C |
(2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11498 | 9BL | 1 | C19 H23 Cl O5 | InChI=1S/C19H23ClO5/c1-11 (6-5-7-12(2)19(24)25-4)8- 9-14-17(22)15(10-21)13(3) 16(20)18(14)23/h7-8,10,22 -23H,5-6,9H2,1-4H3/b11-8+ ,12-7+; MGCXWBJRVAUHQF-NFLJZBCPSA-N |
COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C =O)c1O; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C )C(=O)OC)O)C=O; Cc1c(c(c(c(c1Cl)O)C/C=C( \C)/CC/C=C(\C)/C(=O)OC)O)C=O; COC(=O)/C( C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ; COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O) c(C)c(Cl)c1O)O)C |
methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate |
| 11499 | 9BM ZINC000095504910 |
2 | C25 H26 N4 O4 | InChI=1S/C25H26N4O4/c1-13 -20(14(2)33-29-13)15-11-1 9-22(28-23(15)32-6)21(16( 12-26-19)24(30)31)27-18-1 0-8-7-9-17(18)25(3,4)5/h7 -12H,1-6H3,(H,26,27)(H,30 ,31); QUTQSJXZMOFFDU-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4cc ccc4C(C)(C)C)nc2OC; O=C(O)c3cnc1cc(c(nc1 c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C; COc1 nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)on c4C)C(O)=O |
4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid |
| 11500 | 9BN CHEMBL4228950 |
4 | C28 H36 N4 O5 S | InChI=1S/C28H36N4O5S/c1-1 6-22(38-15-30-16)19-8-6-1 8(7-9-19)13-29-24(35)21-1 2-20(34)14-32(21)25(36)23 (27(3,4)5)31-26(37)28(10- 11-28)17(2)33/h6-9,15,20- 21,23,34H,10-14H2,1-5H3,( H,29,35)(H,31,37)/t20-,21 +,23-/m1/s1; JNBFSDQPUBSKFV-FUPPJEDESA-N |
CC(=O)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O )C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C )C; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C (=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)C)O; CC (=O)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[C H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C; C c1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]( CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O )C)O |
(2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11501 | 9BO | 1 | C21 H27 Cl O5 | InChI=1S/C21H27ClO5/c1-12 (7-6-8-13(2)15(4)27-16(5) 24)9-10-17-20(25)18(11-23 )14(3)19(22)21(17)26/h8-9 ,11,15,25-26H,6-7,10H2,1- 5H3/b12-9+,13-8+/t15-/m0/ s1; YBGJUDVVSGWLOR-KYXQLXBKSA-N |
C[CH](OC(C)=O)C(C)=CCCC(C)=CCc1c(O)c(Cl) c(C)c(C=O)c1O; Cc1c(c(c(c(c1Cl)O)C/C=C(\ C)/CC/C=C(\C)/[C@H](C)OC(=O)C)O)C=O; C[C @H](OC(C)=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(C l)c(C)c(C=O)c1O; CC(=O)OC(C)C(C)=[C@H]CC C(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C; Cc1 c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)OC(=O) C)O)C=O |
(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate |
| 11502 | 9BP | 0 | C9 H18 N2 O3 | InChI=1S/C9H18N2O3/c1-6(2 )7(12)11-9(3,4-5-10)8(13) 14/h6H,4-5,10H2,1-3H3,(H, 11,12)(H,13,14)/t9-/m1/s1; TUNHMXQNDLSWQC-SECBINFHSA-N |
CC(C)C(=O)N[C](C)(CCN)C(O)=O; CC(C)C(=O) N[C@](C)(CCN)C(O)=O; O=C(NC(C(=O)O)(C)CC N)C(C)C; CC(C)C(=O)NC(C)(CCN)C(=O)O; CC( C)C(=O)N[C@](C)(CCN)C(=O)O |
4-amino-N-(2-methylpropanoyl)-D-isovaline |
| 11503 | 9BR ZINC000013368470 |
1 | C23 H31 Cl O3 | InChI=1S/C23H31ClO3/c1-15 (2)8-6-9-16(3)10-7-11-17( 4)12-13-19-22(26)20(14-25 )18(5)21(24)23(19)27/h8,1 0,12,14,26-27H,6-7,9,11,1 3H2,1-5H3/b16-10+,17-12+; MHWOMRMBQGSTFS-JTCWOHKRSA-N |
Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)CCC=C(C )C)O)C=O; CC(C)=CCCC(C)=CCCC(C)=CCc1c(O) c(Cl)c(C)c(C=O)c1O; Cc1c(c(c(c(c1Cl)O)C/ C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O; CC(C )=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c (C=O)c1O; CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C @H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C |
3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde |
| 11504 | 9BS ZINC000038482087 |
4 | C9 H7 N3 | InChI=1S/C9H7N3/c1-2-5-10 -8(4-1)9-11-6-3-7-12-9/h1 -7H; YJVKLLJCUMQBHN-UHFFFAOYSA-N |
n2c(c1ncccc1)nccc2; c1ccnc(c1)c2ncccn2; c1ccc(nc1)c2ncccn2 |
2-(pyridin-2-yl)pyrimidine |
| 11505 | 9BT CHEMBL4225856 |
4 | C24 H32 N4 O5 S | InChI=1S/C24H32N4O5S/c1-1 4-20(34-13-26-14)16-7-5-1 5(6-8-16)10-25-22(32)18-9 -17(30)11-28(18)23(33)21( 24(2,3)4)27-19(31)12-29/h 5-8,13,17-18,21,29-30H,9- 12H2,1-4H3,(H,25,32)(H,27 ,31)/t17-,18+,21-/m1/s1; OFCMFZVSIVJIET-LVCYWYKZSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)CO)C(C)(C)C)cc2; Cc1c(scn1) c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C )NC(=O)CO)O; Cc1ncsc1c2ccc(CNC(=O)[C@@H] 3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)( C)C)cc2; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@ H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C O)O |
(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11506 | 9BU | 1 | C22 H29 Cl O5 | InChI=1S/C22H29ClO5/c1-13 (2)22(27)28-11-10-15(4)7- 6-14(3)8-9-17-20(25)18(12 -24)16(5)19(23)21(17)26/h 8,10,12-13,25-26H,6-7,9,1 1H2,1-5H3/b14-8+,15-10+; CDSDGHDLPGSGAB-UYSZGSBFSA-N |
CC(C)C(=O)OCC=C(C)CCC(C)=CCc1c(O)c(Cl)c( C)c(C=O)c1O; CC(C)C(=O)OC\C=C(/C)CC\C(C) =C\Cc1c(O)c(Cl)c(C)c(C=O)c1O; CC(C)C(=O) OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl) c1O)O)C; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC(=C COC(=O)C(C)C)C)O)C=O; Cc1c(c(c(c(c1Cl)O) C/C=C(\C)/CC/C(=C/COC(=O)C(C)C)/C)O)C=O |
(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
| 11507 | 9BV | 3 | C8 H5 N5 O | InChI=1S/C8H5N5O/c14-7-5- 3-1-2-4-6(5)9-8-10-11-12- 13(7)8/h1-4,14H; MBODJNHSMUWROS-UHFFFAOYSA-N |
Oc1n2nnnc2nc3ccccc13; c1ccc2c(c1)c(n3c(n 2)nnn3)O; c21nc3nnnn3c(c1cccc2)O |
tetrazolo[5,1-b]quinazolin-9-ol |
| 11508 | 9BW CHEMBL4227893 |
4 | C26 H34 N4 O4 S | InChI=1S/C26H34N4O4S/c1-1 5-21(35-14-28-15)17-7-5-1 6(6-8-17)12-27-24(33)20-1 1-19(31)13-30(20)25(34)22 (26(2,3)4)29-23(32)18-9-1 0-18/h5-8,14,18-20,22,31H ,9-13H2,1-4H3,(H,27,33)(H ,29,32)/t19-,20+,22-/m1/s 1; TXHVAXXHWXOMKR-RZUBCFFCSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4CC4)C(C)(C)C)cc2; Cc1c(sc n1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)( C)C)NC(=O)C4CC4)O; Cc1ncsc1c2ccc(CNC(=O) [C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4 CC4)C(C)(C)C)cc2; Cc1c(scn1)c2ccc(cc2)CN C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C) C)NC(=O)C4CC4)O |
(2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 11509 | 9BX | 1 | C23 H29 Cl O5 | InChI=1S/C23H29ClO5/c1-14 (7-6-8-15(2)10-12-19(26)2 3(4,5)29)9-11-17-21(27)18 (13-25)16(3)20(24)22(17)2 8/h8-10,12-13,27-29H,6-7, 11H2,1-5H3/b12-10+,14-9-, 15-8-; NCZOBEWCFSMGDM-ZTAYFTFOSA-N |
CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c( c(c(c(c1O)C=O)C)Cl)O)=O)O; CC(CCC=C(C)C= CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c 1O; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=C C(=O)C(C)(C)O)O)C=O; Cc1c(c(c(c(c1Cl)O)C /C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O) C=O; CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/ Cc1c(O)c(Cl)c(C)c(C=O)c1O |
3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde |
| 11510 | 9BY CHEMBL1403557 ZINC000003426368 |
2 | C12 H9 N3 O2 S | InChI=1S/C12H9N3O2S/c16-1 1(17)5-15-10-4-2-1-3-8(10 )14-12(15)9-6-18-7-13-9/h 1-4,6-7H,5H2,(H,16,17); QJFKGTPZZBLCJY-UHFFFAOYSA-N |
c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3; n3c(c2n (c1ccccc1n2)CC(O)=O)csc3; OC(=O)Cn1c2ccc cc2nc1c3cscn3 |
[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid |
| 11511 | 9BZ CHEMBL5194313 ZINC000261113641 |
3 | C9 H15 N O2 S3 | InChI=1S/C9H15NO2S3/c1-9( 2)7(8(11)12)10-5(3-13)14- 4-6(10)15-9/h5-7,13H,3-4H 2,1-2H3,(H,11,12)/t5-,6+, 7-/m1/s1; IKSIYRPSHTUWIX-DSYKOEDSSA-N |
CC1(C(N2C(S1)CSC2CS)C(=O)O)C; CC1([C@H]( N2[C@@H](S1)CS[C@@H]2CS)C(=O)O)C; CC1(C) S[CH]2CS[CH](CS)N2[CH]1C(O)=O; CC1(C)S[C @H]2CS[C@H](CS)N2[C@@H]1C(O)=O |
(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid; L-VC26 |
| 11512 | 9C0 | 4 | C17 H20 N2 O2 S | InChI=1S/C17H20N2O2S/c1-1 7(2,3)14-8-6-13(7-9-14)15 -5-4-10-19-11-12-22(20,21 )18-16(15)19/h4-10H,11-12 H2,1-3H3; NFUZLMGYOAJDAK-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O) CC3; CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O )(=O)N=C23 |
9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide |
| 11513 | 9C1 | 2 | C10 H16 Cl N O6 | InChI=1S/C10H16ClNO6/c11- 3-1-2-6(14)12-7-9(16)8(15 )5(4-13)18-10(7)17/h1-2,5 ,7-10,13,15-17H,3-4H2,(H, 12,14)/b2-1+/t5-,7-,8-,9- ,10-/m1/s1; LKECTNVLFDGIBK-KKRTVAFTSA-N |
OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[CH](O) [CH]1O; C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)C l; C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O; C(/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O C1O)CO)O)O)Cl; OC[C@H]1O[C@@H](O)[C@H](N C(=O)\C=C\CCl)[C@@H](O)[C@@H]1O |
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose |
| 11514 | 9C2 | 1 | C5 H13 N2 O8 P | InChI=1S/C5H13N2O8P/c6-7- 5(11)4(10)3(9)2(8)1-15-16 (12,13)14/h2-4,8-10H,1,6H 2,(H,7,11)(H2,12,13,14)/t 2-,3-,4+/m1/s1; ZPAONOPLWIBTOD-JJYYJPOSSA-N |
NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O) (O)=O; C([C@H]([C@H]([C@@H](C(=O)NN)O)O) O)OP(=O)(O)O; NNC(=O)[CH](O)[CH](O)[CH]( O)CO[P](O)(O)=O; C(C(C(C(C(=O)NN)O)O)O)O P(=O)(O)O |
[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate |
| 11515 | 9C3 | 6 | C16 H18 N2 O3 S | InChI=1S/C16H18N2O3S/c1-1 2(2)21-14-7-5-13(6-8-14)1 5-4-3-9-18-10-11-22(19,20 )17-16(15)18/h3-9,12H,10- 11H2,1-2H3; FNMSASHKBXSERE-UHFFFAOYSA-N |
CC(C)Oc1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N= C23; c3cc(C1=CC=CN2C1=NS(CC2)(=O)=O)ccc3 OC(C)C; CC(C)Oc1ccc(cc1)C2=CC=CN3C2=NS(= O)(=O)CC3 |
9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione |
| 11516 | 9C4 | 2 | C7 H12 O7 | InChI=1S/C7H12O7/c8-2-1-7 (14,6(12)13)5(11)4(10)3(2 )9/h2-5,8-11,14H,1H2,(H,1 2,13)/t2-,3+,4-,5+,7-/m1/ s1; OLBQNCISLUABGO-LNHNIDQWSA-N |
C1C(C(C(C(C1(C(=O)O)O)O)O)O)O; O[CH]1C[C ](O)([CH](O)[CH](O)[CH]1O)C(O)=O; O=C(O) C1(O)CC(O)C(O)C(O)C1O; C1[C@H]([C@@H](C( [C@@H]([C@]1(C(=O)O)O)O)O)O)O; O[C@@H]1C [C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
(2S)-2-HYDROXY-3-EPIQUINIC ACID |
| 11517 | 9C5 | 2 | C17 H17 N3 O2 | InChI=1S/C17H17N3O2/c1-20 (10-11-21)13-8-6-12(7-9-1 3)16-18-15-5-3-2-4-14(15) 17(22)19-16/h2-9,21H,10-1 1H2,1H3,(H,18,19,22); HRBBDVCUROQJPS-UHFFFAOYSA-N |
CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one |
| 11518 | 9C6 | 6 | C19 H16 N2 O3 S | InChI=1S/C19H16N2O3S/c22- 25(23)14-13-21-12-4-7-18( 19(21)20-25)15-8-10-17(11 -9-15)24-16-5-2-1-3-6-16/ h1-12H,13-14H2; VKKLOYOLCCDGLD-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)( =O)CC4; O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4cc ccc4)cc3)C2=N1; N41CCS(=O)(=O)N=C1C(c2cc c(cc2)Oc3ccccc3)=CC=C4 |
9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione |
| 11519 | 9C8 | 2 | C18 H19 N3 O | InChI=1S/C18H19N3O/c1-3-2 1(4-2)14-11-9-13(10-12-14 )17-19-16-8-6-5-7-15(16)1 8(22)20-17/h5-12H,3-4H2,1 -2H3,(H,19,20,22); AGDCTQRHSRXCCI-UHFFFAOYSA-N |
CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one |
| 11520 | 9C9 | 1 | C26 H29 Cl2 N7 O2 | InChI=1S/C26H29Cl2N7O2/c1 -33(2)32-24-15-35(26(37)1 8(12-29-24)11-21-22(27)8- 5-9-23(21)28)16-25(36)31- 20-7-4-6-17(10-20)19-13-3 0-34(3)14-19/h4-10,13-14, 18H,11-12,15-16H2,1-3H3,( H,29,32)(H,31,36)/t18-/m1 /s1; GKZIYEBJQVXMQL-GOSISDBHSA-N |
CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c 3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl; CN(C )N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O )[CH](CN1)Cc4c(Cl)cccc4Cl; Cn1cc(cn1)c2c ccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c (cccc4Cl)Cl; Cn1cc(cn1)c2cccc(c2)NC(=O)C N3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4C l)Cl; C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N( C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O |
2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide |
| 11521 | 9CA CHEMBL243580 DB07301 ZINC000100009863 |
17 | C12 H9 N | InChI=1S/C12H9N/c1-3-7-11 -9(5-1)10-6-2-4-8-12(10)1 3-11/h1-8,13H; UJOBWOGCFQCDNV-UHFFFAOYSA-N |
[nH]1c2ccccc2c3ccccc13; c1cccc3c1c2c(ccc c2)n3; c1ccc2c(c1)c3ccccc3[nH]2 |
9H-CARBAZOLE |
| 11522 | 9CB | 2 | C17 H16 Cl N3 O2 | InChI=1S/C17H16ClN3O2/c1- 21(8-9-22)13-5-2-11(3-6-1 3)16-19-15-10-12(18)4-7-1 4(15)17(23)20-16/h2-7,10, 22H,8-9H2,1H3,(H,19,20,23 ); BVRNUZUFOQOYPZ-UHFFFAOYSA-N |
CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl ; CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O) N2 |
7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one |
| 11523 | 9CC CHEMBL578530 |
2 | C16 H20 O5 | InChI=1S/C16H20O5/c1-9-3- 2-4-12(20-9)8-13-6-10-5-1 1(17)7-14(18)15(10)16(19) 21-13/h5,7,9,12-13,17-18H ,2-4,6,8H2,1H3/t9-,12+,13 -/m1/s1; WOMKDMUZNBFXKG-JIMOISOXSA-N |
CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[ C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C( =O)O2)O1; C[C@@H]1CCC[C@H](O1)C[C@H]2Cc3 cc(cc(c3C(=O)O2)O)O; C[CH]1CCC[CH](C[CH] 2Cc3cc(O)cc(O)c3C(=O)O2)O1; c2(cc(cc3CC( CC1CCCC(C)O1)OC(c23)=O)O)O |
(3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one |
| 11524 | 9CD | 1 | C10 H17 N O6 | InChI=1S/C10H17NO6/c1-2-3 -6(13)11-7-9(15)8(14)5(4- 12)17-10(7)16/h2-3,5,7-10 ,12,14-16H,4H2,1H3,(H,11, 13)/b3-2+/t5-,7-,8-,9-,10 -/m1/s1; GANGCWNSYXFAHD-SUZWSAGVSA-N |
C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC 1O)CO)O)O; OC1C(C(OC(C1O)CO)O)NC([C@H]=C C)=O; CC=CC(=O)NC1C(C(C(OC1O)CO)O)O; C\C =C\C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H]( O)[C@@H]1O; CC=CC(=O)N[CH]1[CH](O)O[CH]( CO)[CH](O)[CH]1O |
2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose; 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose; 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-D-glucose; 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-glucose |
| 11525 | 9CE ZINC000020272894 |
2 | C14 H11 N3 O | InChI=1S/C14H11N3O/c15-11 -7-3-1-5-9(11)13-16-12-8- 4-2-6-10(12)14(18)17-13/h 1-8H,15H2,(H,16,17,18); MDRBCQOOJMXHOC-UHFFFAOYSA-N |
Nc1ccccc1C2=Nc3ccccc3C(=O)N2; c1ccc(c(c1 )C2=Nc3ccccc3C(=O)N2)N |
2-(2-aminophenyl)-3~{H}-quinazolin-4-one |
| 11526 | 9CF CHEMBL4215398 |
2 | C16 H20 O5 | InChI=1S/C16H20O5/c1-9-3- 2-4-12(20-9)8-13-6-10-5-1 1(17)7-14(18)15(10)16(19) 21-13/h5,7,9,12-13,17-18H ,2-4,6,8H2,1H3/t9-,12-,13 +/m1/s1; WOMKDMUZNBFXKG-WQAKAFBOSA-N |
C[C@@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3 C(=O)O2)O)O; CC1CCCC(O1)CC2Cc3cc(cc(c3C( =O)O2)O)O; C[C@@H]1CCC[C@H](C[C@@H]2Cc3c c(O)cc(O)c3C(=O)O2)O1; C1C(OC(CC1)C)CC2O C(=O)c3c(cc(cc3C2)O)O; C[CH]1CCC[CH](C[C H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 |
(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one |
| 11527 | 9CG CHEMBL1479195 ZINC000000247810 |
4 | C12 H8 O2 | InChI=1S/C12H8O2/c13-12-1 0-6-2-4-8-3-1-5-9(7-14-12 )11(8)10/h1-6H,7H2; UKOVZLWSUZKTRL-UHFFFAOYSA-N |
c1ccc3C(=O)OCc2c3c1ccc2; c1cc2cccc3c2c(c 1)COC3=O; O=C1OCc2cccc3cccc1c23 |
1H,3H-naphtho[1,8-cd]pyran-1-one |
| 11528 | 9CH CHEMBL5557167 |
3 | C20 H20 Cl2 N8 O3 | InChI=1S/C20H20Cl2N8O3/c1 -27-16-15(18(31)28(2)20(2 7)32)30(19(24-16)29-7-5-2 3-6-8-29)10-14-25-26-17(3 3-14)11-3-4-12(21)13(22)9 -11/h3-4,9,23H,5-8,10H2,1 -2H3; QXCXMVYVUHVFLP-UHFFFAOYSA-N |
CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5 ccc(Cl)c(Cl)c5)c2C1=O; CN1c2c(n(c(n2)N3C CNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N( C1=O)C |
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione |
| 11529 | 9CI CHEMBL5396685 |
1 | C25 H34 N2 O2 | InChI=1S/C25H34N2O2/c28-2 3(18-26-17-20-10-4-1-5-11 -20)19-27-25(29)16-24(21- 12-6-2-7-13-21)22-14-8-3- 9-15-22/h2-3,6-9,12-15,20 ,23-24,26,28H,1,4-5,10-11 ,16-19H2,(H,27,29)/t23-/m 0/s1; AGQFRFDHZZBREO-QHCPKHFHSA-N |
c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3cc ccc3; O[CH](CNCC1CCCCC1)CNC(=O)CC(c2cccc c2)c3ccccc3; c1ccc(cc1)C(CC(=O)NC[C@H](C NCC2CCCCC2)O)c3ccccc3; O[C@@H](CNCC1CCCC C1)CNC(=O)CC(c2ccccc2)c3ccccc3 |
N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide; N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide |
| 11530 | 9CJ CHEMBL3775272 ZINC000263620950 |
2 | C21 H18 N2 O5 | InChI=1S/C21H18N2O5/c1-28 -16-4-2-3-13(9-16)10-20(2 5)23-15-5-6-19(24)17(12-1 5)18-11-14(21(26)27)7-8-2 2-18/h2-9,11-12,24H,10H2, 1H3,(H,23,25)(H,26,27); QSWJSOQQNWMPME-UHFFFAOYSA-N |
COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C (O)=O)c1; COc1cccc(c1)CC(=O)Nc2ccc(c(c2) c3cc(ccn3)C(=O)O)O |
2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid |
| 11531 | 9CK | 1 | C19 H22 Br N5 O2 | InChI=1S/C19H22BrN5O2/c20 -16-4-1-2-5-17(16)24-10-3 -11-25(24)18(26)13-23-19( 27)22-12-14-6-8-15(21)9-7 -14/h1-2,4-9H,3,10-13,21H 2,(H2,22,23,27); CDUGYVAEBXUUHW-UHFFFAOYSA-N |
Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)c c1; c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3cc c(cc3)N)Br |
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea |
| 11532 | 9CL CHEMBL498878 ZINC000001586371 |
2 | C7 H7 Cl | InChI=1S/C7H7Cl/c8-6-7-4- 2-1-3-5-7/h1-5H,6H2; KCXMKQUNVWSEMD-UHFFFAOYSA-N |
ClCc1ccccc1; c1ccc(cc1)CCl | (chloromethyl)benzene |
| 11533 | 9CM CHEMBL3140306 ZINC000103245006 |
1 | C8 H11 N3 O6 S | InChI=1S/C8H11N3O6S/c1-4- 2-5(7(9)12)10-3-6(4)11(8( 10)13)17-18(14,15)16/h2,5 -6H,3H2,1H3,(H2,9,12)(H,1 4,15,16)/t5-,6-/m0/s1; WHFPRPRSXFJXMN-WDSKDSINSA-N |
CC1=C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O) C(=O)N; CC1=CC(N2CC1N(C2=O)OS(=O)(=O)O)C (=O)N; CC1=C[C@H]([N@]2C[C@@H]1N(O[S](O) (=O)=O)C2=O)C(N)=O; C1(=CC(C(N)=O)N2CC1N (C2=O)OS(=O)(O)=O)C; CC1=C[CH]([N]2C[CH] 1N(O[S](O)(=O)=O)C2=O)C(N)=O |
(2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide |
| 11534 | 9CO | 1 | C39 H40 Co N8 O4 S | InChI=1S/C39H40N8O3S.Co.H 2O/c48-36(20-2-1-16-32-37 -31(26-51-32)46-38(49)47- 37)43-24-11-25-50-39(33-1 7-5-8-23-42-33,34-18-9-14 -29(44-34)27-12-3-6-21-40 -27)35-19-10-15-30(45-35) 28-13-4-7-22-41-28;;/h3-1 0,12-15,17-19,21-23,31-32 ,37H,1-2,11,16,20,24-26H2 ,(H,43,48)(H2,46,47,49);; 1H2/q;+1;/p-1/t31-,32-,37 -;;/m0../s1; NCFCRPQXVBNPES-LKZHLUJJSA-M |
C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC =C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3 =[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O )N2; O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(= O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n 4)c5ccccn5)c6cccc(n6)c7ccccn7; O.[Co].O= C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C] (c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6) c7ccccn7; C1[C@H]2[C@@H]([C@@H](S1)CCCCC (=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([C o]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1= CC=CC=C41)[O])C=CC=C7)NC(=O)N2 |
[CoBr(appy)-Biot]Br |
| 11535 | 9CP | 1 | C8 H13 N3 O6 S | InChI=1S/C8H13N3O6S/c1-5- 2-7(8(9)13)11(4-12)3-6(5) 10-17-18(14,15)16/h2,4,6- 7,10H,3H2,1H3,(H2,9,13)(H ,14,15,16)/t6-,7-/m0/s1; XVMABMMPQCPJKI-BQBZGAKWSA-N |
CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C( =O)N; O=CN1CC(NOS(=O)(=O)O)C(C)=CC1C(N)= O; CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C =O)C(N)=O; CC1=CC(N(CC1NOS(=O)(=O)O)C=O) C(=O)N; CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O )C=O)C(N)=O |
(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
| 11536 | 9CQ CHEMBL3794132 ZINC000584905496 |
1 | C18 H18 N4 O | InChI=1S/C18H18N4O/c1-22( 2)16(23)11-12-7-9-13(10-8 -12)17-14-5-3-4-6-15(14)2 0-18(19)21-17/h3-10H,11H2 ,1-2H3,(H2,19,20,21); IYSIGMIQNYJRNC-UHFFFAOYSA-N |
CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N; CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23 |
2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE |
| 11537 | 9CR CHEMBL705 DB00523 ZINC000012661824 |
41 | C20 H28 O2 | InChI=1S/C20H28O2/c1-15(8 -6-9-16(2)14-19(21)22)11- 12-18-17(3)10-7-13-20(18, 4)5/h6,8-9,11-12,14H,7,10 ,13H2,1-5H3,(H,21,22)/b9- 6+,12-11+,15-8-,16-14+; SHGAZHPCJJPHSC-ZVCIMWCZSA-N |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C )C; CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O) C(C)(C)CCC1; O=C(O)\C=C(\C=C\C=C(/C=C/C1 =C(C)CCCC1(C)C)C)C; CC1=C(C=CC(C)=CC=CC( C)=CC(O)=O)C(C)(C)CCC1; CC1=C(C(CCC1)(C) C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C |
(9cis)-retinoic acid |
| 11538 | 9CS CHEMBL176 DB13673 ZINC000053132258 |
32 | C18 H37 N5 O10 | InChI=1S/C18H37N5O10/c19- 2-6-11(26)12(27)9(23)17(3 0-6)32-15-4(20)1-5(21)16( 14(15)29)33-18-13(28)8(22 )10(25)7(3-24)31-18/h4-18 ,24-29H,1-3,19-23H2/t4-,5 +,6+,7+,8-,9+,10+,11+,12+ ,13+,14-,15+,16-,17+,18+/ m0/s1; SKKLOUVUUNMCJE-FQSMHNGLSA-N |
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N )O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O 3)CN)O)O)N)N; NC[CH]1O[CH](O[CH]2[CH](N) C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH]( N)[CH]3O)[CH]2O)[CH](N)[CH](O)[CH]1O; C1 C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3 C(C(C(C(O3)CN)O)O)N)N; O(C2C(O)C(OC1OC(C N)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O) CO; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@ @H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C @H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[ C@@H]1O |
(1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE; Kanamycin B; Bekanamycin |
| 11539 | 9CT | 2 | C23 H26 N4 O4 | InChI=1S/C23H26N4O4/c1-4- 22(28)24-20-8-6-5-7-19(20 )23(29)25-21-13-16(26-27- 21)10-9-15-11-17(30-2)14- 18(12-15)31-3/h5-8,11-14H ,4,9-10H2,1-3H3,(H,24,28) (H2,25,26,27,29); KYCYQUFXRBXHGL-UHFFFAOYSA-N |
CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc (cc(c3)OC)OC; CCC(=O)Nc1ccccc1C(=O)Nc2[n H]nc(CCc3cc(OC)cc(OC)c3)c2 |
~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide |
| 11540 | 9CU CHEMBL4211492 |
2 | C16 H20 O5 | InChI=1S/C16H20O5/c1-9-3- 2-4-12(20-9)8-13-6-10-5-1 1(17)7-14(18)15(10)16(19) 21-13/h5,7,9,12-13,17-18H ,2-4,6,8H2,1H3/t9-,12-,13 -/m1/s1; WOMKDMUZNBFXKG-OASPWFOLSA-N |
CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[ C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(= O)O2)O1; CC3CCCC(CC1Cc2c(C(O1)=O)c(cc(c2 )O)O)O3; C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc( O)c3C(=O)O2)O1; C[C@@H]1CCC[C@@H](O1)C[C @H]2Cc3cc(cc(c3C(=O)O2)O)O |
(3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one |
| 11541 | 9CV CHEMBL4163172 ZINC000584905490 |
2 | C30 H31 F N6 O2 | InChI=1S/C30H31FN6O2/c1-3 2-30(38)22-18-26(34-19-21 -10-11-25(31)27(17-21)39- 24-7-3-2-4-8-24)29(35-20- 22)36-23-12-15-37(16-13-2 3)28-9-5-6-14-33-28/h2-11 ,14,17-18,20,23,34H,12-13 ,15-16,19H2,1H3,(H,32,38) (H,35,36); DAYAIOIYCDOBQR-UHFFFAOYSA-N |
CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4c cc(F)c(Oc5ccccc5)c4)c1; CNC(=O)c1cc(c(nc 1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5cc ccc5)F |
5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide |
| 11542 | 9CW | 1 | C28 H44 O4 | InChI=1S/C28H44O4/c1-17-2 0(15-21(29)16-24(17)30)9- 8-19-7-6-14-28(5)22(10-11 -23(19)28)18(2)25-12-13-2 6(32-25)27(3,4)31/h8-9,18 ,21-26,29-31H,1,6-7,10-16 H2,2-5H3/b19-8+,20-9-/t18 -,21+,22+,23-,24-,25-,26- ,28+/m0/s1; DDIWZQGTNVZJGO-CWBZVJFYSA-N |
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C) C4CCC(O4)C(C)(C)O; C[C@H]([C@@H]1CC[C@H] (O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C )=C/C=C4/C[C@@H](O)C[C@H](O)C4=C; C[CH]( [CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CC C[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; C[C@ @H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/ 3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H]4CC[C@ H](O4)C(C)(C)O |
|
| 11543 | 9CX CHEMBL4206602 ZINC000005751964 |
2 | C16 H20 O5 | InChI=1S/C16H20O5/c1-9-3- 2-4-12(20-9)8-13-6-10-5-1 1(17)7-14(18)15(10)16(19) 21-13/h5,7,9,12-13,17-18H ,2-4,6,8H2,1H3/t9-,12+,13 -/m0/s1; WOMKDMUZNBFXKG-BIMULSAOSA-N |
CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[ C@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(= O)O2)O)O; C1(=O)OC(Cc2c1c(cc(c2)O)O)CC3C CCC(O3)C; C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc (O)c3C(=O)O2)O1; C[C@H]1CCC[C@H](C[C@@H] 2Cc3cc(O)cc(O)c3C(=O)O2)O1 |
(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one |
| 11544 | 9CY CHEMBL4467869 ZINC000063298345 |
1 | C21 H20 N2 O2 | InChI=1S/C21H20N2O2/c24-1 5-20(14-16-4-2-1-3-5-16)2 3-21(25)19-8-6-17(7-9-19) 18-10-12-22-13-11-18/h1-1 3,20,24H,14-15H2,(H,23,25 )/t20-/m0/s1; YVKVSKQNYIHXPX-FQEVSTJZSA-N |
OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc 3; n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO) cc3; c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3c cncc3; c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc( cc2)c3ccncc3; OC[C@H](Cc1ccccc1)NC(=O)c2 ccc(cc2)c3ccncc3 |
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide |
| 11545 | 9CZ | 1 | C28 H44 O4 | InChI=1S/C28H44O4/c1-17-2 0(15-21(29)16-24(17)30)9- 8-19-7-6-14-28(5)22(10-11 -23(19)28)18(2)25-12-13-2 6(32-25)27(3,4)31/h8-9,18 ,21-26,29-31H,1,6-7,10-16 H2,2-5H3/b19-8+,20-9-/t18 -,21+,22+,23-,24-,25-,26+ ,28+/m0/s1; DDIWZQGTNVZJGO-XOJGNBOJSA-N |
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C) C4CCC(O4)C(C)(C)O; C[C@H]([C@@H]1CC[C@@H ](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23 C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C; C[CH] ([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(C CC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; C[C @@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C /3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H]4CC[C @@H](O4)C(C)(C)O |
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| 11546 | 9D0 CHEMBL4517402 |
4 | C23 H30 N4 O2 S | InChI=1S/C23H30N4O2S/c1-2 -3-4-5-6-7-12-24-13-17-8- 10-18(11-9-17)14-25-21(28 )19-15-30-23-20(19)22(29) 26-16-27-23/h8-11,15-16,2 4H,2-7,12-14H2,1H3,(H,25, 28)(H,26,27,29); SZWXXUKSELBLQK-UHFFFAOYSA-N |
CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c2 3)cc1; CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3 c2C(=O)NC=N3 |
N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide |
| 11547 | 9D1 | 1 | C25 H26 N4 O S | InChI=1S/C25H26N4OS/c30-2 2-5-3-4-19(16-22)18-29(15 -14-28-12-1-2-13-28)25-27 -23-7-6-21(17-24(23)31-25 )20-8-10-26-11-9-20/h3-11 ,16-17,30H,1-2,12-15,18H2; HCJQJVYIAVXTLD-UHFFFAOYSA-N |
c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3 )c5ccncc5; Oc1cccc(CN(CCN2CCCC2)c3sc4cc( ccc4n3)c5ccncc5)c1; N1(CCCC1)CCN(c3sc2cc (ccc2n3)c4ccncc4)Cc5cccc(O)c5 |
3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol |
| 11548 | 9D2 CHEMBL3185136 ZINC000000388288 |
10 | C6 H14 O3 | InChI=1S/C6H14O3/c1-2-6(3 -7,4-8)5-9/h7-9H,2-5H2,1H 3; ZJCCRDAZUWHFQH-UHFFFAOYSA-N |
CCC(CO)(CO)CO | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol |
| 11549 | 9D3 CHEMBL4439772 |
1 | C19 H22 N4 O2 S | InChI=1S/C19H22N4O2S/c1-3 -23(4-2)10-14-7-5-13(6-8- 14)9-20-17(24)15-11-26-19 -16(15)18(25)21-12-22-19/ h5-8,11-12H,3-4,9-10H2,1- 2H3,(H,20,24)(H,21,22,25); SNPTXDKRQKLKGA-UHFFFAOYSA-N |
CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23) cc1; CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C( =O)NC=N3 |
N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide |
| 11550 | 9D4 | 1 | C19 H14 F N3 S | InChI=1S/C19H14FN3S/c20-1 6-3-1-2-13(10-16)12-22-19 -23-17-5-4-15(11-18(17)24 -19)14-6-8-21-9-7-14/h1-1 1H,12H2,(H,22,23); KCSSSFZRQGBLKE-UHFFFAOYSA-N |
Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1; c1 cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4; n3 c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4 |
N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine |
| 11551 | 9D5 ZINC000009221134 |
2 | C17 H19 N3 O2 | InChI=1S/C17H19N3O2/c1-20 (10-11-21)13-8-6-12(7-9-1 3)16-18-15-5-3-2-4-14(15) 17(22)19-16/h2-9,16,18,21 H,10-11H2,1H3,(H,19,22)/t 16-/m0/s1; CLTNWAARAUSMKT-INIZCTEOSA-N |
CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2; CN( CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2; CN( CCO)c1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2 |
2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one |
| 11552 | 9D6 CHEMBL4435700 |
1 | C23 H28 N4 O2 S | InChI=1S/C23H28N4O2S/c1-2 -27(18-6-4-3-5-7-18)13-17 -10-8-16(9-11-17)12-24-21 (28)19-14-30-23-20(19)22( 29)25-15-26-23/h8-11,14-1 5,18H,2-7,12-13H2,1H3,(H, 24,28)(H,25,26,29); VDWQEXVBMIBDPI-UHFFFAOYSA-N |
CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1 )C4CCCCC4; C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3 c(N=CNC3=O)sc4)=O)CC; CCN(Cc1ccc(cc1)CNC (=O)c2csc3c2C(=O)NC=N3)C4CCCCC4 |
N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide |
| 11553 | 9D7 | 1 | C33 H20 N4 O2 Zn | InChI=1S/C33H21N4O2.Zn/c3 8-33(39)22-8-6-21(7-9-22) 32-29-16-12-25(36-29)18-2 3-10-14-27(34-23)31(20-4- 2-1-3-5-20)28-15-11-24(35 -28)19-26-13-17-30(32)37- 26;/h1-19H,(H2-,34,35,36, 37,38,39);/q-1;+2/p-1/b23 -18-,24-19-,25-18-,26-19- ,31-27-,31-28-,32-29-,32- 30-;; BQOXGOKXDBIPTM-LTTHWXANSA-M |
c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8 n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C( =O)O)C=C5; OC(=O)c1ccc(cc1)C2=C3C=CC(=N3 )C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Z n][N@]45)C=C7; C1=CC=3N2=C1C(=C7N6[Zn]25 n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9cc c(cc9)C(O)=O)c%10ccccc%10; OC(=O)c1ccc(c c1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7 =NC(=Cc8ccc2n8[Zn][N]45)C=C7 |
[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc |
| 11554 | 9D8 CHEMBL5186508 |
2 | C23 H23 Cl N2 O3 S | InChI=1S/C23H23ClN2O3S/c1 -2-15-26(17-18-7-4-3-5-8- 18)23(27)19-11-13-22(14-1 2-19)30(28,29)25-21-10-6- 9-20(24)16-21/h3-14,16,25 H,2,15,17H2,1H3; VMGWOAVOASXXIH-UHFFFAOYSA-N |
CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)S(=O)(=O)N c3cccc(c3)Cl; CCCN(Cc1ccccc1)C(=O)c2ccc( cc2)[S](=O)(=O)Nc3cccc(Cl)c3 |
4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide |
| 11555 | 9D9 CHEMBL236709 ZINC000028823715 |
3 | C11 H15 F2 N4 O4 P | InChI=1S/C11H15F2N4O4P/c1 2-11(13,22(19,20)21)4-2-1 -3-6-5-15-8-7(6)16-10(14) 17-9(8)18/h5,15H,1-4H2,(H 2,19,20,21)(H3,14,16,17,1 8); OISKFAFOKMNXNK-UHFFFAOYSA-N |
c1c(c2c([nH]1)C(=O)NC(=N2)N)CCCCC(F)(F)P (=O)(O)O; NC1=Nc2c(CCCCC(F)(F)[P](O)(O)= O)c[nH]c2C(=O)N1; OP(O)(=O)C(CCCCc1c2c(n c1)C(NC(=N2)N)=O)(F)F |
[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid; DFPP-DG |
| 11556 | 9DA DB03506 ZINC000001575342 |
4 | C6 H6 N4 | InChI=1S/C6H6N4/c7-6-5-4( 1-2-8-5)9-3-10-6/h1-3,8H, (H2,7,9,10); YRVFQPBPZCRUDX-UHFFFAOYSA-N |
c1c[nH]c2c1ncnc2N; Nc1ncnc2cc[nH]c12; n1 c(c2c(nc1)ccn2)N |
9-DEAZAADENINE |
| 11557 | 9DB CHEMBL3990456 DB12611 ZINC000100001820 |
1 | C22 H25 N7 O2 | InChI=1S/C22H25N7O2/c1-29 -11-13(9-25-29)20-16-10-2 4-28-21(30)15-7-14(8-17(2 7-20)18(15)16)26-22(31)19 (23)12-5-3-2-4-6-12/h7-12 ,19,27H,2-6,23H2,1H3,(H,2 6,31)(H,28,30)/t19-/m1/s1; NDEXUOWTGYUVGA-LJQANCHMSA-N |
Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)C(C5 CCCCC5)N)C(=O)NN=C3; Cn1cc(cn1)c2c3c4c(c c(cc4[nH]2)NC(=O)[C@@H](C5CCCCC5)N)C(=O) NN=C3; Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H]( N)C4CCCCC4)cc5C(=O)NN=Cc2c35; Cn1cc(cn1) c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O )NN=Cc2c35 |
(2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide |
| 11558 | 9DC ZINC000000901552 |
1 | C3 H8 O S2 | InChI=1S/C3H8OS2/c4-1-3(6 )2-5/h3-6H,1-2H2/t3-/m0/s 1; WQABCVAJNWAXTE-VKHMYHEASA-N |
OC[C@H](S)CS; C(C(CS)S)O; OC[CH](S)CS; C ([C@@H](CS)S)O; OCC(S)CS |
(2S)-2,3-disulfanylpropan-1-ol |
| 11559 | 9DE CHEMBL1865103 ZINC000000869729 |
1 | C12 H11 Br N2 O4 S2 | InChI=1S/C12H11BrN2O4S2/c 13-9-1-5-12(6-2-9)21(18,1 9)15-10-3-7-11(8-4-10)20( 14,16)17/h1-8,15H,(H2,14, 16,17); NLJFWGABSSGIJO-UHFFFAOYSA-N |
c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O )N; N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc( Br)cc2)cc1 |
4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide |
| 11560 | 9DF | 56 | C27 H33 F3 N4 O3 | InChI=1S/C27H33F3N4O3/c1- 3-18(2)24-25(36)32(16-20- 10-6-9-19-8-4-5-11-21(19) 20)17-22-33(15-12-23(35)3 4(22)24)26(37)31-14-7-13- 27(28,29)30/h4-6,8-11,18, 22,24H,3,7,12-17H2,1-2H3, (H,31,37)/t18-,22+,24-/m0 /s1; KQOUYKFBWWUWOZ-ANJVHQHFSA-N |
CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC( F)(F)F)Cc3cccc4c3cccc4; CC[CH](C)[CH]1N2 [CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C( =O)NCCCC(F)(F)F; CC[C@H](C)[C@H]1C(=O)N( C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3c ccc4c3cccc4; CC[C@H](C)[C@@H]1N2[C@H](CN (Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCC C(F)(F)F |
(6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| 11561 | 9DG CHEMBL367746 DB04356 ZINC000100004977 |
14 | C6 H6 N4 O | InChI=1S/C6H6N4O/c7-6-9-3 -1-2-8-4(3)5(11)10-6/h1-2 ,8H,(H3,7,9,10,11); FFYPRJYSJODFFD-UHFFFAOYSA-N |
NC1=Nc2cc[nH]c2C(=O)N1; c1c[nH]c2c1N=C(N C2=O)N; O=C1c2c(N=C(N1)N)ccn2 |
9-DEAZAGUANINE |
| 11562 | 9DH CHEMBL1325849 ZINC000003335725 |
1 | C15 H17 N3 O3 S | InChI=1S/C15H17N3O3S/c1-1 8(13-5-3-2-4-6-13)11-15(1 9)17-12-7-9-14(10-8-12)22 (16,20)21/h2-10H,11H2,1H3 ,(H,17,19)(H2,16,20,21); MQSDUMCFPHSRSY-UHFFFAOYSA-N |
CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc 2; CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)c2cccc c2 |
2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide |
| 11563 | 9DI DB02796 |
3 | C11 H13 N3 O5 | InChI=1S/C11H13N3O5/c15-2 -5-8(16)9(17)10(19-5)4-1- 12-7-6(4)13-3-14-11(7)18/ h1,3,5,8-10,12,15-17H,2H2 ,(H,13,14,18)/t5-,8-,9-,1 0+/m1/s1; WKDMPDYUJKSXBW-KBHCAIDQSA-N |
OC[CH]1O[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O )NC=Nc23; c1c(c2c([nH]1)C(=O)NC=N2)[C@H] 3[C@@H]([C@@H]([C@H](O3)CO)O)O; O=C1NC=N c2c1ncc2C3OC(CO)C(O)C3O; c1c(c2c([nH]1)C (=O)NC=N2)C3C(C(C(O3)CO)O)O; OC[C@H]1O[C @H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc 23 |
9-DEAZAINOSINE |
| 11564 | 9DJ CHEMBL4216044 |
7 | C24 H25 N3 O2 | InChI=1S/C24H25N3O2/c1-27 (19-8-3-2-4-9-19)20-10-11 -21-17(14-20)6-5-7-18(21) 15-26-23-16-25-13-12-22(2 3)24(28)29/h2-4,8-14,16,1 8,26H,5-7,15H2,1H3,(H,28, 29)/t18-/m0/s1; XSMABFRQESMONQ-SFHVURJKSA-N |
CN(c1ccccc1)c2ccc3[CH](CCCc3c2)CNc4cnccc 4C(O)=O; CN(c1ccccc1)c2ccc3c(c2)CCCC3CNc 4cnccc4C(=O)O; CN(c1ccccc1)c2ccc3[C@@H]( CCCc3c2)CNc4cnccc4C(O)=O; c1cc(C(O)=O)c( cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C; CN(c 1ccccc1)c2ccc3c(c2)CCC[C@H]3CNc4cnccc4C( =O)O |
3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid |
| 11565 | 9DK | 0 | C10 H15 N3 O3 | InChI=1S/C10H15N3O3/c1-10 (2,9(15)16)8(14)12-4-3-7- 5-11-6-13-7/h5-6H,3-4H2,1 -2H3,(H,11,13)(H,12,14)(H ,15,16); OLRNECHDEZIYJP-UHFFFAOYSA-N |
CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O; CC(C)(C (O)=O)C(=O)NCCc1c[nH]cn1 |
3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid |
| 11566 | 9DL | 1 | C14 H21 N3 O3 | InChI=1S/C14H21N3O3/c1-17 (10-6-5-9-13(18)16-20)11- 14(19)15-12-7-3-2-4-8-12/ h2-4,7-8,20H,5-6,9-11H2,1 H3,(H,15,19)(H,16,18); ZPXKDKFZPZUKPI-UHFFFAOYSA-N |
CN(CCCCC(=O)NO)CC(=O)Nc1ccccc1; O=C(Nc1c cccc1)CN(C)CCCCC(=O)NO |
5-[(2-anilino-2-oxoethyl)(methyl)amino]-N-hydroxypentanamide |
| 11567 | 9DN ZINC000000642982 |
6 | C16 H19 N3 O5 S | InChI=1S/C16H19N3O5S/c1-1 9(2)13-7-3-6-11-10(13)5-4 -8-14(11)25(23,24)18-12(1 6(21)22)9-15(17)20/h3-8,1 2,18H,9H2,1-2H3,(H2,17,20 )(H,21,22)/t12-/m0/s1; LRBOEWHGZIFPKV-LBPRGKRZSA-N |
CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CC(N )=O)C(O)=O; O=C(N)CC(C(=O)O)NS(=O)(=O)c1 cccc2c1cccc2N(C)C; CN(C)c1cccc2c1cccc2S( =O)(=O)NC(CC(=O)N)C(=O)O; CN(C)c1cccc2c1 cccc2[S](=O)(=O)N[C@@H](CC(N)=O)C(O)=O; CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CC(= O)N)C(=O)O |
DANSYL-L-ASPARAGINE |
| 11568 | 9DO | 1 | C32 H37 F N4 O5 | InChI=1S/C32H37FN4O5/c1-4 2-19-29(38)22-8-4-20(5-9- 22)2-3-21-6-10-23(11-7-21 )30(39)35-17-27-15-26(18- 37(27)32(41)24-12-13-24)3 6-31(40)28-14-25(33)16-34 -28/h4-11,24-29,34,38H,12 -19H2,1H3,(H,35,39)(H,36, 40)/t25-,26+,27+,28-,29+/ m0/s1; IKKZQZOORIUDON-MLZSXWJDSA-N |
COC[C@H](c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[ C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C [C@@H](CN5)F)O; COC[CH](O)c1ccc(cc1)C#Cc 2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4 )NC(=O)[CH]5C[CH](F)CN5; COCC(c1ccc(cc1) C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)N C(=O)C5CC(CN5)F)O; COC[C@@H](O)c1ccc(cc1 )C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(= O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5 |
(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1S)-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide; (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-1-hydroxy-2-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide |
| 11569 | 9DP CHEMBL1738759 ZINC000036479542 |
1 | C24 H25 Cl2 N5 O3 | InChI=1S/C24H25Cl2N5O3/c1 -24(2,3)19-11-20(29-23(34 )28-17-6-4-5-16(25)21(17) 26)31(30-19)15-8-7-13-12- 27-18(22(32)33)10-14(13)9 -15/h4-9,11,18,27H,10,12H 2,1-3H3,(H,32,33)(H2,28,2 9,34)/t18-/m0/s1; CMUVVEBHULJOFP-SFHVURJKSA-N |
Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2) CC(C(=O)O)NC3)C(C)(C)C; CC(C)(C)c1cc(n(n 1)c2ccc3c(c2)C[C@H](NC3)C(=O)O)NC(=O)Nc4 cccc(c4Cl)Cl; CC(C)(C)c1cc(n(n1)c2ccc3c( c2)CC(NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl; CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1) c3ccc4CN[CH](Cc4c3)C(O)=O; CC(C)(C)c1cc( NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H ](Cc4c3)C(O)=O |
(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| 11570 | 9DQ CHEMBL357426 ZINC000005502359 |
0 | C4 H7 N5 O2 | InChI=1S/C4H7N5O2/c5-2(4( 10)11)1-3-6-8-9-7-3/h2H,1 ,5H2,(H,10,11)(H,6,7,8,9) /t2-/m0/s1; UHDMAEPGMOIEHH-REOHCLBHSA-N |
N[CH](Cc1[nH]nnn1)C(O)=O; N[C@@H](Cc1[nH ]nnn1)C(O)=O; C(c1[nH]nnn1)[C@@H](C(=O)O )N; C(c1[nH]nnn1)C(C(=O)O)N |
(2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid |
| 11571 | 9DR CHEMBL3219804 ZINC000095921194 |
4 | C21 H21 N5 O | InChI=1S/C21H21N5O/c1-3-1 9-18(20(22)26-21(23)25-19 )6-4-5-14-11-16(13-17(12- 14)27-2)15-7-9-24-10-8-15 /h7-13H,3,5H2,1-2H3,(H4,2 2,23,25,26); COHGVYNMDPBQFR-UHFFFAOYSA-N |
n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N) N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2) c3ccncc3; CCc1c(c(nc(n1)N)N)C#CCc2cc(cc( c2)OC)c3ccncc3 |
6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine |
| 11572 | 9DS CHEMBL1230668 ZINC000002545088 |
2 | C15 H18 N2 O4 S | InChI=1S/C15H18N2O4S/c1-1 6(2)13-8-4-7-12-11(13)6-5 -9-14(12)22(20,21)17(3)10 -15(18)19/h4-9H,10H2,1-3H 3,(H,18,19); BRLJKBOXIVONAG-UHFFFAOYSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)[N@@](C)CC(= O)O; CN(C)c1cccc2c1cccc2[S](=O)(=O)N(C)C C(O)=O; O=C(O)CN(C)S(=O)(=O)c1cccc2c1ccc c2N(C)C; CN(C)c1cccc2c1cccc2S(=O)(=O)N(C )CC(=O)O |
DANSYL-L-SARCOSINE |
| 11573 | 9DT ZINC000041207457 |
0 | C10 H12 F N O2 | InChI=1S/C10H12FNO2/c1-10 (12,9(13)14)6-7-4-2-3-5-8 (7)11/h2-5H,6,12H2,1H3,(H ,13,14)/t10-/m0/s1; MXECDVKIKUSSNC-JTQLQIEISA-N |
CC(Cc1ccccc1F)(C(=O)O)N; C[C@](N)(Cc1ccc cc1F)C(O)=O; C[C@](Cc1ccccc1F)(C(=O)O)N; C[C](N)(Cc1ccccc1F)C(O)=O |
(2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid |
| 11574 | 9DU CHEMBL3100077 |
1 | C11 H15 N O S | InChI=1S/C11H15NOS/c1-9(8 -14)11(13)12-7-10-5-3-2-4 -6-10/h2-6,9,14H,7-8H2,1H 3,(H,12,13)/t9-/m0/s1; OOFLQSFFPITNLC-VIFPVBQESA-N |
CC(CS)C(=O)NCc1ccccc1; C[C@@H](CS)C(=O)N Cc1ccccc1; C[CH](CS)C(=O)NCc1ccccc1 |
(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide |
| 11575 | 9DW | 0 | C18 H21 N O3 | InChI=1S/C18H21NO3/c1-3-1 3-11-15(22-2)8-9-16(13)14 -6-4-12(5-7-14)10-17(19)1 8(20)21/h4-9,11,17H,3,10, 19H2,1-2H3,(H,20,21)/t17- /m0/s1; WLVXKTIBRNXBIF-KRWDZBQOSA-N |
CCc1cc(ccc1c2ccc(cc2)C[C@@H](C(=O)O)N)OC ; CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2 ; CCc1cc(OC)ccc1c2ccc(C[C@H](N)C(O)=O)cc 2; CCc1cc(ccc1c2ccc(cc2)CC(C(=O)O)N)OC |
(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid |
| 11576 | 9DX ZINC000035837997 |
2 | C11 H17 N O7 | InChI=1S/C11H17NO7/c12-5( 9(14)15)3-11(10(16)17)4-7 -8(19-11)6(13)1-2-18-7/h5 -8,13H,1-4,12H2,(H,14,15) (H,16,17)/t5-,6+,7+,8+,11 +/m0/s1; KHYCZTHJICFSLU-XMURUDDGSA-N |
O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O; C1C O[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H]( C(=O)O)N)C(=O)O; C1COC2CC(OC2C1O)(CC(C(= O)O)N)C(=O)O; N[C@@H](C[C@@]1(C[C@H]2OCC [C@@H](O)[C@H]2O1)C(O)=O)C(O)=O; N[CH](C [C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O) =O |
(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
| 11577 | 9DY ZINC000001383115 |
2 | C7 H5 N3 S | InChI=1S/C7H5N3S/c1-3-8-4 -2-6(1)7-5-11-10-9-7/h1-5 H; CBBNSZNUEUONCU-UHFFFAOYSA-N |
c1(csnn1)c2ccncc2; s1cc(nn1)c2ccncc2; c1 cnccc1c2csnn2 |
4-(1,2,3-thiadiazol-4-yl)pyridine |
| 11578 | 9DZ | 0 | C13 H20 N2 O | InChI=1S/C13H20N2O/c1-9-6 -10(2)8-11(7-9)4-3-5-12(1 4)13(15)16/h6-8,12H,3-5,1 4H2,1-2H3,(H2,15,16)/t12- /m0/s1; IJXWDSBVULACAL-LBPRGKRZSA-N |
Cc1cc(C)cc(CCC[C@H](N)C(N)=O)c1; Cc1cc(c c(c1)CCC[C@@H](C(=O)N)N)C; Cc1cc(cc(c1)C CCC(C(=O)N)N)C; Cc1cc(C)cc(CCC[CH](N)C(N )=O)c1 |
(2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide |
| 11579 | 9E0 CHEMBL320316 ZINC000013480036 |
11 | C12 H11 N O2 S | InChI=1S/C12H11NO2S/c1-6- 7-5-13-8-3-2-4-9(10(7)8)1 6-11(6)12(14)15/h2-6,11,1 3H,1H3,(H,14,15)/t6-,11+/ m0/s1; DKHFLDXCKWDVMF-UPONEAKYSA-N |
C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O ; C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O; CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O; C[C@H]1c 2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O |
(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
| 11580 | 9E1 CHEMBL4278211 |
4 | C18 H20 N6 O4 S | InChI=1S/C18H20N6O4S/c1-1 1(2)24-10-20-23-17(24)14- 5-4-6-16(21-14)22-18(25)1 3-9-12(29(19,26)27)7-8-15 (13)28-3/h4-11H,1-3H3,(H2 ,19,26,27)(H,21,22,25); SWXPUZFQTICUQC-UHFFFAOYSA-N |
n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S (=O)(=O)N)n3; CC(C)n1cnnc1c2cccc(n2)NC(= O)c3cc(ccc3OC)S(=O)(=O)N; COc1ccc(cc1C(= O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O |
2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide |
| 11581 | 9E2 ZINC000001791975 |
1 | C12 H12 Cl N5 O5 S | InChI=1S/C12H12ClN5O5S/c1 -7-11(13)12(18(20)21)16-1 7(7)6-10(19)15-8-2-4-9(5- 3-8)24(14,22)23/h2-5H,6H2 ,1H3,(H,15,19)(H2,14,22,2 3); NLLZIDRHMVNNIO-UHFFFAOYSA-N |
Cc1c(c(nn1CC(=O)Nc2ccc(cc2)S(=O)(=O)N)[N +](=O)[O-])Cl; Cc1n(CC(=O)Nc2ccc(cc2)[S] (N)(=O)=O)nc(c1Cl)[N+]([O-])=O |
2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide |
| 11582 | 9E3 CHEMBL4469389 |
1 | C13 H10 F N3 O | InChI=1S/C13H10FN3O/c14-1 2-7-17(8-16-12)6-9-3-4-11 (18)13-10(9)2-1-5-15-13/h 1-5,7-8,18H,6H2; XHVDVFNHQJLOBV-UHFFFAOYSA-N |
c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)F; Oc1ccc(C n2cnc(F)c2)c3cccnc13 |
5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol |
| 11583 | 9E4 CHEMBL4279174 |
3 | C20 H22 N6 O3 | InChI=1S/C20H22N6O3/c1-12 (2)26-11-22-25-18(26)15-6 -5-7-17(23-15)24-20(28)14 -10-13(19(27)21-3)8-9-16( 14)29-4/h5-12H,1-4H3,(H,2 1,27)(H,23,24,28); WOQOZRHVLYUXPM-UHFFFAOYSA-N |
CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3n ncn3C(C)C; CC(C)n1cnnc1c2cccc(n2)NC(=O)c 3cc(ccc3OC)C(=O)NC; n1ncn(C(C)C)c1c3cccc (NC(=O)c2cc(C(=O)NC)ccc2OC)n3 |
4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide |
| 11584 | 9E5 CHEMBL1505114 ZINC000000634047 |
1 | C19 H20 N2 O4 S | InChI=1S/C19H20N2O4S/c1-1 1-4-9-16-13(3)18(25-17(16 )12(11)2)19(22)21-10-14-5 -7-15(8-6-14)26(20,23)24/ h4-9H,10H2,1-3H3,(H,21,22 )(H2,20,23,24); UTFNKOUSVJRLOG-UHFFFAOYSA-N |
Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O) (=O)N)C; Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3cc c(cc3)[S](N)(=O)=O |
3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide |
| 11585 | 9E6 CHEMBL4287507 ZINC000000334389 |
4 | C5 H3 Cl O2 S | InChI=1S/C5H3ClO2S/c6-4-1 -3(2-9-4)5(7)8/h1-2H,(H,7 ,8); POVPYUUZOZBLOH-UHFFFAOYSA-N |
c1c(csc1Cl)C(=O)O; OC(=O)c1csc(Cl)c1 | 5-chloro thiophene-3-carboxylic acid; 5-chloranylthiophene-3-carboxylic acid |
| 11586 | 9E7 | 0 | C7 H16 N2 O2 S | InChI=1S/C7H16N2O2S/c8-6( 7(10)11)3-1-2-4-9-5-12/h6 ,9,12H,1-5,8H2,(H,10,11)/ t6-/m0/s1; IEEWMGZMRLQVDH-LURJTMIESA-N |
C(CCNCS)C[C@@H](C(=O)O)N; N[CH](CCCCNCS) C(O)=O; C(O)(C(N)CCCCNCS)=O; C(CCNCS)CC( C(=O)O)N; N[C@@H](CCCCNCS)C(O)=O |
N~6~-(sulfanylmethyl)-L-lysine |
| 11587 | 9E8 CHEMBL1408684 ZINC000000870300 |
1 | C15 H16 Cl N3 O3 S | InChI=1S/C15H16ClN3O3S/c1 6-12-3-5-13(6-4-12)19-15( 20)18-10-9-11-1-7-14(8-2- 11)23(17,21)22/h1-8H,9-10 H2,(H2,17,21,22)(H2,18,19 ,20); VPDAMEWDQFFXRN-UHFFFAOYSA-N |
c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)S(=O)(=O) N; N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c c2)cc1 |
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea |
| 11588 | 9E9 CHEMBL4280438 ZINC000000125451 |
4 | C5 H3 Cl O2 S | InChI=1S/C5H3ClO2S/c6-4-2 -1-3(9-4)5(7)8/h1-2H,(H,7 ,8); QZLSBOVWPHXCLT-UHFFFAOYSA-N |
c1cc(sc1C(=O)O)Cl; OC(=O)c1sc(Cl)cc1 | 5-chloro thiophene-2-carboxylic acid; 5-chloranylthiophene-2-carboxylic acid |
| 11589 | 9EA CHEMBL3417706 ZINC000164088109 |
2 | C46 H46 N6 O5 | InChI=1S/C46H46N6O5/c1-31 -43(41(48-49(31)3)30-57-3 6-20-18-35(19-21-36)51-25 -23-50(24-26-51)32(2)53)4 0-15-7-14-38-39(16-9-27-5 6-42-17-6-12-34-11-4-5-13 -37(34)42)45(46(54)55)52( 44(38)40)29-33-10-8-22-47 -28-33/h4-8,10-15,17-22,2 8H,9,16,23-27,29-30H2,1-3 H3,(H,54,55); VKKQBUSCPZGZBT-UHFFFAOYSA-N |
Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C )c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccn c8)c45)C(O)=O; Cc1c(c(nn1C)COc2ccc(cc2)N 3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6ccc c7c6cccc7)C(=O)O)Cc8cccnc8; c2cc(c1ccccc 1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4) N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc 8 |
7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid |
| 11590 | 9EB ZINC000000638494 |
1 | C15 H15 Cl N2 O4 S | InChI=1S/C15H15ClN2O4S/c1 -9(11-4-2-3-5-13(11)19)18 -15(20)10-6-7-12(16)14(8- 10)23(17,21)22/h2-9,19H,1 H3,(H,18,20)(H2,17,21,22) /t9-/m1/s1; YTZRBQIEUYQFPK-SECBINFHSA-N |
CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N )Cl; C[C@H](c1ccccc1O)NC(=O)c2ccc(c(c2)S (=O)(=O)N)Cl; C[C@@H](NC(=O)c1ccc(Cl)c(c 1)[S](N)(=O)=O)c2ccccc2O; C[CH](NC(=O)c1 ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O |
4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide |
| 11591 | 9EC | 2 | C20 H22 F N2 O3 S | InChI=1S/C20H21FN2O3S/c1- 23(2)15-9-12(10-16(23)19- 18(15)26-19)25-20(24)22-1 4-6-5-11(21)8-13(14)17-4- 3-7-27-17/h3-8,12,15-16,1 8-19H,9-10H2,1-2H3/p+1/t1 2-,15-,16+,18-,19+; YBYUWXNCRPKGOH-ADYDWEGLSA-O |
C[N+]1(C2CC(CC1C3C2O3)OC(=O)Nc4ccc(cc4c5 cccs5)F)C; c1(cc(ccc1NC(=O)OC2CC3C4C(C(C 2)[N+]3(C)C)O4)F)c5cccs5; C[N+]1([C@@H]2 CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(c c4c5cccs5)F)C; C[N+]1(C)[CH]2C[CH](C[CH] 1[CH]3O[CH]23)OC(=O)Nc4ccc(F)cc4c5sccc5; C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[ C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5 |
(1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium |
| 11592 | 9ED | 7 | C45 H85 O19 P3 | InChI=1S/C45H85O19P3/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-31-33-38(46)5 9-35-37(61-39(47)34-32-30 -28-26-24-22-20-18-16-14- 12-10-8-6-4-2)36-60-67(57 ,58)64-43-40(48)41(49)44( 62-65(51,52)53)45(42(43)5 0)63-66(54,55)56/h17-20,3 7,40-45,48-50H,3-16,21-36 H2,1-2H3,(H,57,58)(H2,51, 52,53)(H2,54,55,56)/b19-1 7+,20-18+/t37-,40-,41+,42 +,43-,44-,45-/m1/s1; IGQSAMXNWMLOOS-ZLFOHRMWSA-N |
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O )(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P] (O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(= O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCC=CCCCCC CCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(= O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCC CCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H] (COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([ C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O) OC(=O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCC=CC CCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH] (O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O) (O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (E)-octadec-9-enoate; PtdIns(4,5)P2 |
| 11593 | 9EE CHEMBL1416640 ZINC000001683672 |
1 | C6 H12 N2 O2 | InChI=1S/C6H12N2O2/c7-5(9 )3-1-2-4-6(8)10/h1-4H2,(H 2,7,9)(H2,8,10); GVNWZKBFMFUVNX-UHFFFAOYSA-N |
C(CCC(=O)N)CC(=O)N; NC(=O)CCCCC(N)=O | adipamide |
| 11594 | 9EF | 18 | C13 H26 N3 O8 P | InChI=1S/C13H26N3O8P/c1-9 (17)14-6-7-15-10(18)4-5-1 6-12(20)11(19)13(2,3)8-24 -25(21,22)23/h11,19H,4-8H 2,1-3H3,(H,14,17)(H,15,18 )(H,16,20)(H2,21,22,23)/t 11-/m0/s1; GTANJSAWPNEGPZ-NSHDSACASA-N |
CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[ P](O)(O)=O; CC(=O)NCCNC(=O)CCNC(=O)[C@H] (O)C(C)(C)CO[P](O)(O)=O; CC(=O)NCCNC(=O) CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC( =O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O )O; O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O )C)=O)O)C |
N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 11595 | 9EG CHEMBL1076347 DB11155 ZINC000000121480 |
11 | C13 H9 Cl3 N2 O | InChI=1S/C13H9Cl3N2O/c14- 8-1-3-9(4-2-8)17-13(19)18 -10-5-6-11(15)12(16)7-10/ h1-7H,(H2,17,18,19); ICUTUKXCWQYESQ-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl; Clc 1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1; c2c(NC (Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl |
N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea |
| 11596 | 9EI | 1 | C16 H13 N3 O | InChI=1S/C16H13N3O/c17-13 -8-12(9-18-10-13)16(20)19 -15-7-3-5-11-4-1-2-6-14(1 1)15/h1-10H,17H2,(H,19,20 ); GCOPBALHEUXTEM-UHFFFAOYSA-N |
O=C(Nc1cccc2ccccc21)c1cncc(N)c1; c1ccc2c (c1)cccc2NC(=O)c3cc(cnc3)N; Nc1cncc(c1)C (=O)Nc2cccc3ccccc23 |
5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide |
| 11597 | 9EJ CHEMBL6044804 |
2 | C28 H34 N8 O2 S | InChI=1S/C28H34N8O2S/c1-5 -34(6-2)18(3)16-30-27(37) 19-14-22(32-25(15-19)35-1 1-10-23(35)28(38)29-4)20- 17-31-36-12-9-21(33-26(20 )36)24-8-7-13-39-24/h7-9, 12-15,17-18,23H,5-6,10-11 ,16H2,1-4H3,(H,29,38)(H,3 0,37)/t18-,23-/m0/s1; BKSPZDICBZFRLV-MBSDFSHPSA-N |
CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC[C @H]2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5; C(NC (c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4 )c5cccs5)=O)C(N(CC)CC)C; CCN(CC)C(C)CNC( =O)c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(c c4)c5cccs5; CCN(CC)[CH](C)CNC(=O)c1cc(nc (c1)c2cnn3ccc(nc23)c4sccc4)N5CC[CH]5C(=O )NC; CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c 2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC |
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide |
| 11598 | 9EK CHEMBL3970784 |
1 | C24 H27 N5 O4 | InChI=1S/C24H27N5O4/c1-27 (16-4-6-17(7-5-16)28-10-1 2-33-13-11-28)23(31)19-14 -18-20(15-21(19)30)25-26- 22(18)24(32)29-8-2-3-9-29 /h4-7,14-15,30H,2-3,8-13H 2,1H3,(H,25,26); PAGPOZMFSDBEOC-UHFFFAOYSA-N |
CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3) c4ccc(cc4)N5CCOCC5; CN(c1ccc(cc1)N2CCOCC 2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5 |
~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide |
| 11599 | 9EL CHEMBL4550812 |
2 | C21 H15 F3 N2 O2 | InChI=1S/C21H15F3N2O2/c1- 27-20-7-12-10(4-11(20)9-2 5)2-3-19-13(12)6-18(26)21 (28-19)14-5-16(23)17(24)8 -15(14)22/h2-5,7-8,18,21H ,6,26H2,1H3/t18-,21+/m0/s 1; OGGAKUIGELBYAA-GHTZIAJQSA-N |
COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(c c4F)F)F)N)cc1C#N; COc1cc2c(ccc3O[C@@H]([ C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N; COc 1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc 1C#N; COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4c c(F)c(F)cc4F)cc1C#N; c4(F)c(C3Oc2c(c1cc( OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F |
(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile |
| 11600 | 9EM CHEMBL4059848 |
1 | C25 H25 F3 N8 O2 | InChI=1S/C25H25F3N8O2/c1- 15(37)34-10-9-33(23(38)24 (34,2)3)17-6-4-5-16(11-17 )20-12-18(21-22(29)30-14- 32-36(20)21)19-7-8-31-35( 19)13-25(26,27)28/h4-8,11 -12,14H,9-10,13H2,1-3H3,( H2,29,30,32); KSAKMNJFOKNIAA-UHFFFAOYSA-N |
CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c 4n3ncnc4N)c5ccnn5CC(F)(F)F; CC1(C)C(=O)N (CCN1C(=O)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5 ccnn5CC(F)(F)F; CC(=O)N1CCN(c2cccc(c2)c3 cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C )C |
4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one |