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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 38001 | Q53 | 1 | C16 H19 N3 O5 S | InChI=1S/C16H19N3O5S/c1-8 -7-25-14(19-11(8)15(21)22 )12(16(23)24)18-13(20)10( 17)9-5-3-2-4-6-9/h2-6,10, 12,14,19H,7,17H2,1H3,(H,1 8,20)(H,21,22)(H,23,24)/t 10-,12+,14-/m1/s1; MSGWVKZSYIMFHD-SCDSUCTJSA-N |
CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2c cccc2)C(O)=O)C(O)=O; CC1=C(NC(SC1)C(C(=O )O)NC(=O)C(c2ccccc2)N)C(=O)O; CC1=C(N[C@ H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](c2cccc c2)N)C(=O)O; CC1=C(N[CH](SC1)[CH](NC(=O) [CH](N)c2ccccc2)C(O)=O)C(O)=O |
(R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; cephalexin |
| 38002 | Q54 CHEMBL4515030 |
2 | C24 H26 Cl N O3 | InChI=1S/C24H26ClNO3/c25- 19-7-8-20-17(11-19)5-2-10 -24(20)14-26(13-16-3-1-4- 16)21-12-18(23(27)28)6-9- 22(21)29-15-24/h6-9,11-12 ,16H,1-5,10,13-15H2,(H,27 ,28)/t24-/m0/s1; UZONKUOJBLOPMC-DEOSSOPVSA-N |
OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(C C5CCC5)c2c1; c1cc2c(cc1C(=O)O)N(C[C@@]3( CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc2c(cc1 C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC 5; OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34) CN(CC5CCC5)c2c1; c5c(Cl)cc4CCCC2(COc1ccc (cc1N(C2)CC3CCC3)C(O)=O)c4c5 |
(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid |
| 38003 | Q55 | 2 | C21 H20 N6 O2 | InChI=1S/C21H20N6O2/c1-21 (12-28)11-25-18-14(10-22) 8-13(9-15(18)21)16-5-7-24 -20(26-16)27-17-4-3-6-23- 19(17)29-2/h3-9,25,28H,11 -12H2,1-2H3,(H,24,26,27)/ t21-/m0/s1; PTVSCHCHSJTBBB-NRFANRHFSA-N |
COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@]( C)(CO)c4c3; CC1(CNc2c1cc(cc2C#N)c3ccnc(n 3)Nc4cccnc4OC)CO; C[C@]1(CNc2c1cc(cc2C#N )c3ccnc(n3)Nc4cccnc4OC)CO; COc1ncccc1Nc2 nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3 |
4S/3694; (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile |
| 38004 | Q56 | 1 | C25 H33 N3 O8 S | InChI=1S/C25H33N3O8S/c1-1 5(2)11-20(28-25(32)36-14- 16-7-8-17-5-3-4-6-18(17)1 2-16)23(30)27-21(24(31)37 (33,34)35)13-19-9-10-26-2 2(19)29/h3-8,12,15,19-21, 24,31H,9-11,13-14H2,1-2H3 ,(H,26,29)(H,27,30)(H,28, 32)(H,33,34,35)/t19-,20-, 21-,24-/m0/s1; KLDKNBLMZUYYLD-CIEVZJJWSA-N |
CC(C)C[CH](NC(=O)OCc1ccc2ccccc2c1)C(=O)N [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@@H](C (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O )(=O)O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@ H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@@H](C [C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC (C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1 CCNC1=O)C(O)S(=O)(=O)O |
N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 38005 | Q57 | 2 | C25 H28 Cl N O4 | InChI=1S/C25H28ClNO4/c26- 19-7-8-20-17(11-19)5-2-10 -25(20)14-27(13-16-3-1-4- 16)21-12-18(23(28)24(29)3 0)6-9-22(21)31-15-25/h6-9 ,11-12,16,23,28H,1-5,10,1 3-15H2,(H,29,30)/t23-,25+ /m1/s1; COMWCPYAPXFWGY-NOZRDPDXSA-N |
c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C 2)CC3CCC3)CCC4)c5; c1cc2c(cc1C(C(=O)O)O) N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc 2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3cc c(c4)Cl)CO2)CC5CCC5; O[C@@H](C(O)=O)c1cc c2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2 c1; O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl )ccc34)CN(CC5CCC5)c2c1 |
(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid |
| 38006 | Q58 | 2 | C26 H30 N6 O4 | InChI=1S/C26H30N6O4/c1-26 (15-33)14-29-23-19(26)11- 17(13-28-23)20-5-8-27-25( 31-20)32-21-4-3-16(12-22( 21)35-2)24(34)30-18-6-9-3 6-10-7-18/h3-5,8,11-13,18 ,33H,6-7,9-10,14-15H2,1-2 H3,(H,28,29)(H,30,34)(H,2 7,31,32)/t26-/m1/s1; SSABYHFPMHHFLH-AREMUKBSSA-N |
CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC) C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nccc(n2 )c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5; C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(c c4OC)C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nc cc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCO CC5 |
DesF-3R/4076; 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide |
| 38007 | Q5A | 2 | C19 H23 F N4 O2 S | InChI=1S/C19H23FN4O2S/c1- 13-12-27-18(21-13)22-17(2 5)15-7-9-24(10-8-15)19(26 )23(2)11-14-3-5-16(20)6-4 -14/h3-6,12,15H,7-11H2,1- 2H3,(H,21,22,25); FYQIXROHNRZVMM-UHFFFAOYSA-N |
CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3s cc(C)n3; Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O) N(C)Cc3ccc(cc3)F; Cc1nc(sc1)NC(C2CCN(CC2 )C(N(C)Cc3ccc(cc3)F)=O)=O |
N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide |
| 38008 | Q5B | 42 | C27 H42 N7 O22 P3 S | InChI=1S/C27H42N7O22P3S/c 1-26(2,20(40)23(41)30-4-3 -14(35)29-5-6-60-16(38)8- 27(44,25(42)43)7-15(36)37 )10-53-59(50,51)56-58(48, 49)52-9-13-19(55-57(45,46 )47)18(39)24(54-13)34-12- 33-17-21(28)31-11-32-22(1 7)34/h11-13,18-20,24,39-4 0,44H,3-10H2,1-2H3,(H,29, 35)(H,30,41)(H,36,37)(H,4 2,43)(H,48,49)(H,50,51)(H 2,28,31,32)(H2,45,46,47)/ t13-,18-,19-,20+,24-,27+/ m1/s1; IHVFHZGGMJDGGZ-VPXVXCNZSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)( O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](C C(=O)O)(C(=O)O)O)O; CC(C)(CO[P](O)(=O)O[ P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC (=O)NCCSC(=O)C[C](O)(CC(O)=O)C(O)=O; CC( C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H] ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n cnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C @@](O)(CC(O)=O)C(O)=O; CC(C)(COP(=O)(O)O P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP (=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CC(= O)O)(C(=O)O)O)O |
(3S)-citryl-Coenzyme A; (2~{S})-2-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid |
| 38009 | Q5C | 1 | C15 H16 N4 O2 | InChI=1S/C15H16N4O2/c1-11 -4-6-17-9-13(11)19-15(21) 10-18-14(20)7-12-3-2-5-16 -8-12/h2-6,8-9H,7,10H2,1H 3,(H,18,20)(H,19,21); YFRDXIQIPSQACH-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)CNC(=O)Cc2cccnc2; O=C(Nc1 cnccc1C)CNC(=O)Cc1cccnc1 |
N-(4-methylpyridin-3-yl)-N~2~-[(pyridin-3-yl)acetyl]glycinamide |
| 38010 | Q5D CHEMBL4758943 ZINC000030303842 |
11 | C16 H14 N2 O S | InChI=1S/C16H14N2OS/c17-1 0-12-3-5-13(6-4-12)16(19) 18(14-7-8-14)11-15-2-1-9- 20-15/h1-6,9,14H,7-8,11H2; WYAGGMZTARRIDX-UHFFFAOYSA-N |
O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N; c1cc (sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N; c1(ccc (cc1)C(N(C2CC2)Cc3sccc3)=O)C#N |
4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide |
| 38011 | Q5E | 3 | C15 H13 Cl6 N O4 | InChI=1S/C15H13Cl6NO4/c16 -9-10(17)14(19)8-7(13(9,1 8)15(14,20)21)11(25)22(12 (8)26)5-3-1-2-4-6(23)24/h 7-8H,1-5H2,(H,23,24)/t7-, 8+,13+,14-; JIUILXIUOXTHCP-ZPAAZFHLSA-N |
C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2( C3(Cl)Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O) [C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@] 2(Cl)C3(Cl)Cl)Cl; C(CCC(=O)O)CCN1C(=O)[C @H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl) Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O)[CH]2[ CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)C l)Cl |
1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione; 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8- en-4-yl]hexanoic acid |
| 38012 | Q5F ZINC000003671497 |
2 | C14 H14 Cl N O2 S | InChI=1S/C14H14ClNO2S/c1- 10-9-11(15)4-5-12(10)18-7 -6-16-14(17)13-3-2-8-19-1 3/h2-5,8-9H,6-7H2,1H3,(H, 16,17); RULQUKFOBAPKKR-UHFFFAOYSA-N |
Cc1cc(ccc1OCCNC(=O)c2cccs2)Cl; Cc1cc(Cl) ccc1OCCNC(=O)c2sccc2; C(COc1c(C)cc(cc1)C l)NC(c2sccc2)=O |
N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide |
| 38013 | Q5G ZINC000025105584 |
12 | C14 H16 N2 O5 S | InChI=1S/C14H16N2O5S/c15- 14(20)11-7-16(9-3-1-2-4-1 0(9)21-11)12(17)8-22-6-5- 13(18)19/h1-4,11H,5-8H2,( H2,15,20)(H,18,19)/t11-/m 1/s1; SDNYVGUVTOZEQL-LLVKDONJSA-N |
c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O) O; C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)= O)=O; NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2cc ccc2O1; NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c 2ccccc2O1; c1ccc2c(c1)N(C[C@@H](O2)C(=O) N)C(=O)CSCCC(=O)O |
3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid |
| 38014 | Q5H ZINC000020136410 |
2 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-6-8 (10(13)14)4-3-5-9(6)11-7( 2)12/h3-5H,1-2H3,(H,11,12 )(H,13,14); NWXFTFZSOVTXIX-UHFFFAOYSA-N |
Cc1c(cccc1NC(=O)C)C(=O)O; CC(=O)Nc1cccc( C(O)=O)c1C; O=C(C)Nc1cccc(c1C)C(=O)O |
3-acetamido-2-methylbenzoic acid |
| 38015 | Q5J | 2 | C17 H16 N4 O2 S | InChI=1S/C17H16N4O2S/c1-1 1-2-7-15(17-16(11)13(9-19 )10-20-17)21-24(22,23)14- 5-3-12(8-18)4-6-14/h2-7,1 0,20-21H,8,18H2,1H3; YYJILEGPDDMZAV-UHFFFAOYSA-N |
c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3 C#N)C; Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c 3[nH]cc(C#N)c13; Cc1ccc(c2c1c(c[nH]2)C#N )NS(=O)(=O)c3ccc(cc3)CN |
4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide |
| 38016 | Q5K | 1 | C19 H16 F N3 O4 S | InChI=1S/C19H16FN3O4S/c20 -14-7-9-15(10-8-14)28(26, 27)23-17-6-2-1-5-16(17)22 -19(25)18(24)13-4-3-11-21 -12-13/h1-12,18,23-24H,(H ,22,25)/t18-/m0/s1; BPPBVZDPZTYCEJ-SFHVURJKSA-N |
c1ccc(c(c1)NC(=O)C(c2cccnc2)O)NS(=O)(=O) c3ccc(cc3)F; OC(C(=O)Nc1ccccc1NS(=O)(=O) c1ccc(F)cc1)c1cccnc1; O[CH](C(=O)Nc1cccc c1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3; O[C@ H](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2 )c3cccnc3; c1ccc(c(c1)NC(=O)[C@H](c2cccn c2)O)NS(=O)(=O)c3ccc(cc3)F |
(2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide |
| 38017 | Q5L ZINC000065402338 |
4 | C7 H11 N3 O | InChI=1S/C7H11N3O/c1-5(2) 9-7(11)6-3-4-8-10-6/h3-5H ,1-2H3,(H,8,10)(H,9,11); KIDXTSGRYSIIRY-UHFFFAOYSA-N |
O=C(NC(C)C)c1cc[NH]n1; CC(C)NC(=O)c1cc[n H]n1 |
N-(propan-2-yl)-1H-pyrazole-3-carboxamide |
| 38018 | Q5M CHEMBL1530549 ZINC000000236510 |
14 | C14 H12 O3 | InChI=1S/C14H12O3/c15-13( 8-9-14(16)17)12-7-3-5-10- 4-1-2-6-11(10)12/h1-7H,8- 9H2,(H,16,17); YNEXYDHOGAIPHO-UHFFFAOYSA-N |
OC(=O)CCC(=O)c1cccc2ccccc12; c1(C(CCC(O) =O)=O)cccc2c1cccc2; c1ccc2c(c1)cccc2C(=O )CCC(=O)O |
4-(naphthalen-1-yl)-4-oxobutanoic acid |
| 38019 | Q5N | 1 | C41 H47 F N10 O12 | InChI=1S/C41H47FN10O12/c1 -24(53)44-20-27-22-52(41( 62)64-27)26-11-12-32(30(4 2)18-26)49-14-16-50(17-15 -49)40(61)63-23-51-21-25( 47-48-51)19-45-39(60)31(4 6-38(59)29-7-5-10-34(55)3 6(29)57)8-2-3-13-43-37(58 )28-6-4-9-33(54)35(28)56/ h4-7,9-12,18,21,27,31,54- 57H,2-3,8,13-17,19-20,22- 23H2,1H3,(H,43,58)(H,44,5 3)(H,45,60)(H,46,59)/t27? ,31-/m0/s1; AFDBLYUYBQJNFF-BDTAHNRFSA-N |
CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(= O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O )c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2; CC(= O)NC[C@@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN (CC3)C(=O)OCn4cc(nn4)CNC(=O)[C@H](CCCCNC (=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O; CC( =O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3 )C(=O)OCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cc cc(c5O)O)NC(=O)c6cccc(c6O)O; CC(=O)NCC1C N(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CN C(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c 6cccc(O)c6O)nn4)c(F)c2 |
BCV-L6; [4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate |
| 38020 | Q5O CHEMBL5267263 |
2 | C23 H17 Cl F4 N2 O3 | InChI=1S/C23H17ClF4N2O3/c 1-12-8-15(33-23(27)28)6-7 -20(12)30-22(32)16-9-17(1 9(26)10-18(16)24)21(31)29 -11-13-2-4-14(25)5-3-13/h 2-10,23H,11H2,1H3,(H,29,3 1)(H,30,32); NFAGOVIQVGGRKR-UHFFFAOYSA-N |
Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3 ccc(cc3)F)OC(F)F; Cc1cc(OC(F)F)ccc1NC(=O )c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3 |
~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide |
| 38021 | Q5Q | 1 | C13 H9 Br2 N O | InChI=1S/C13H9Br2NO/c1-6- 2-3-9-7(4-6)11-12(15)8(14 )5-10(17)13(11)16-9/h2-5, 16-17H,1H3; LFOHIKGNXVHWSB-UHFFFAOYSA-N |
Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1; Cc1c cc2c(c1)c3c([nH]2)c(cc(c3Br)Br)O |
3,6-dibromo-1-(hydroxymethyl)carbazole; 3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol |
| 38022 | Q5R CHEMBL1537296 ZINC000012543379 |
1 | C20 H19 N3 O2 | InChI=1S/C20H19N3O2/c24-1 9-14-17(16-8-4-5-9-18(16) 21-19)20(25)23-12-10-22(1 1-13-23)15-6-2-1-3-7-15/h 1-9,14H,10-13H2,(H,21,24); NZVVEMCRCLJDCU-UHFFFAOYSA-N |
c1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4c3c ccc4; O=C1Nc2ccccc2C(=C1)C(=O)N3CCN(CC3) c4ccccc4; O=C(C1=CC(=O)Nc2ccccc21)N1CCN( CC1)c1ccccc1 |
4-(4-phenylpiperazine-1-carbonyl)quinolin-2(1H)-one |
| 38023 | Q5S | 1 | C48 H81 N O12 P2 | InChI=1S/C48H81NO12P2/c1- 35(2)18-11-19-36(3)20-12- 21-37(4)22-13-23-38(5)24- 14-25-39(6)26-15-27-40(7) 28-16-29-41(8)30-17-31-42 (9)32-33-58-62(54,55)61-6 3(56,57)60-48-45(49-43(10 )51)47(53)46(52)44(34-50) 59-48/h18,20,22,24,26,28, 30,32,44-48,50,52-53H,11- 17,19,21,23,25,27,29,31,3 3-34H2,1-10H3,(H,49,51)(H ,54,55)(H,56,57)/b36-20-, 37-22-,38-24-,39-26-,40-2 8-,41-30-,42-32-/t44-,45- ,46-,47-,48-/m1/s1; UHEQUFGFBDQLSB-MUZKLJMZSA-N |
C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C )=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C @H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C (C(C(O1)CO)O)O)NC(C)=O; CC(=CCCC(=CCCC(= CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O )OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C )C)C)C)C)C)C)C; CC(=CCC/C(=C\CC/C(=C\CC/ C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@ @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C) /C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P] (O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O) [CH](O)[CH]1NC(C)=O; CC(C)=CCC\C(C)=C/CC \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC \C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O )O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H] 1NC(C)=O |
2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose |
| 38024 | Q5T | 1 | C44 H80 N8 O13 S2 | InChI=1S/C44H80N8O13S2/c1 -8-31(40(56)52-39(44(4,5) 6)42(58)49-32(27-29(2)3)4 1(57)47-30(13-14-35(45)53 )16-26-67(7,60)61)48-37(5 5)15-18-62-20-22-64-24-25 -65-23-21-63-19-17-46-36( 54)12-10-9-11-34-38-33(28 -66-34)50-43(59)51-38/h28 -34,38-39,66H,8-27H2,1-7H 3,(H2,45,53)(H,46,54)(H,4 7,57)(H,48,55)(H,49,58)(H ,52,56)(H2,50,51,59)/t30- ,31-,32-,33-,34+,38-,39+/ m0/s1; GNJWOJZWTQAVJG-ZFKAINLFSA-N |
CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH ]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C( =O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S ](C)(=O)=O)C(C)(C)C; CC[C@H](NC(=O)CCOCC OCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC (=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC (C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)= O)C(C)(C)C; CCC(C(=O)NC(C(=O)NC(CC(C)C)C (=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC (=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)N C(=O)N2; CC[C@@H](C(=O)N[C@H](C(=O)N[C@@ H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)( =O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O) CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2 |
(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide |
| 38025 | Q5U | 1 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-11- 6-8-7-12-9-4-2-3-5-10(9)1 3-8/h2-5,8,11H,6-7H2,1H3; RPZMFKMYOVWSQN-UHFFFAOYSA-N |
CNC[C@H]1COc2ccccc2O1; CNC[CH]1COc2ccccc 2O1; CNCC1COc2ccccc2O1 |
1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine |
| 38026 | Q5V CHEMBL4646536 |
1 | C27 H24 F3 N3 O8 S2 | InChI=1S/C27H24F3N3O8S2/c 1-40-18-7-11-20(12-8-18)4 2(36,37)32(16-25(34)35)26 -23-6-4-3-5-22(23)24(15-3 1-26)33(17-27(28,29)30)43 (38,39)21-13-9-19(41-2)10 -14-21/h3-15H,16-17H2,1-2 H3,(H,34,35); UVJKKKIWFDQRIO-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc 3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC ; COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc (N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4c cccc24; c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O )c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F )c4c3cccc4 |
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine |
| 38027 | Q5W | 1 | C17 H14 O2 | InChI=1S/C17H14O2/c1-4-13 -5-7-16-11-14(6-8-15(16)1 0-13)9-12(2)17(18)19-3/h1 ,5-11H,2-3H3/b12-9-; RTMGYPGQEZWRAY-XFXZXTDPSA-N |
C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC; CC( =Cc1ccc2cc(ccc2c1)C#C)C(=O)OC; COC(=O)C( C)=Cc1ccc2cc(ccc2c1)C#C; COC(=O)\C(C)=C/ c1ccc2cc(ccc2c1)C#C |
methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate |
| 38028 | Q5X | 2 | C25 H21 Cl F2 N2 O4 | InChI=1S/C25H21ClF2N2O4/c 1-33-23-5-3-2-4-15(23)11- 29-24(31)18-9-17(19(26)10 -20(18)27)25(32)30-22-7-6 -14(8-21(22)28)16-12-34-1 3-16/h2-10,16H,11-13H2,1H 3,(H,29,31)(H,30,32); IPAHVQOPXIBVGE-UHFFFAOYSA-N |
COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C 4COC4)c(Cl)cc2F; COc1ccccc1CNC(=O)c2cc(c (cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4 |
4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide |
| 38029 | Q5Y CHEMBL3617852 ZINC000214533577 |
5 | C26 H24 N2 O8 S2 | InChI=1S/C26H24N2O8S2/c1- 35-18-7-11-20(12-8-18)37( 31,32)27-24-15-16-25(23-6 -4-3-5-22(23)24)28(17-26( 29)30)38(33,34)21-13-9-19 (36-2)10-14-21/h3-16,27H, 17H2,1-2H3,(H,29,30); NVQFDGYHTTZFJR-UHFFFAOYSA-N |
O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)( =O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4; COc1c cc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O )O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S ](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3c cc(OC)cc3)c4ccccc24 |
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine |
| 38030 | Q5Z CHEMBL4635321 |
4 | C26 H30 N2 O3 | InChI=1S/C26H30N2O3/c1-17 -22(20-7-5-18(6-8-20)19-9 -11-27-12-10-19)15-28-16- 23(17)21-13-24(29-2)26(31 -4)25(14-21)30-3/h5-8,13- 16,19,27H,9-12H2,1-4H3; WGZBSMWSGOJXPI-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C 4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC) c3ccc(cc3)C4CCNCC4 |
4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine |
| 38031 | Q60 | 1 | C19 H22 N6 O | InChI=1S/C19H22N6O/c1-24- 15-18(22-23-24)13-21-19(2 6)25(14-17-8-5-10-20-12-1 7)11-9-16-6-3-2-4-7-16/h2 -8,10,12,15H,9,11,13-14H2 ,1H3,(H,21,26); MVIBTDJAVWEOEZ-UHFFFAOYSA-N |
Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1; Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1 ; Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc 3 |
N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea |
| 38032 | Q61 | 0 | C10 H12 N5 O10 P V | InChI=1S/C10H12N5O8P.H2O. O.V/c11-10-13-7-4(8(18)14 -10)12-2-15(7)9-6(17)5(16 )3(23-9)1-22-24(19,20)21; ;;/h2-3,5-6,9H,1H2,(H2,19 ,20,21)(H3,11,13,14,18);1 H2;;/q-2;;;+3/p-1/t3-,5-, 6-,9-;;;/m1.../s1; HLNGULJSADVEQG-CYCLDIHTSA-M |
O.NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[ P](O)(O)=O)[C@H]4O[V](=O)O[C@@H]34; O.NC 1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O )=O)[CH]4O[V](=O)O[CH]34; c1nc2c(n1C3C4C (C(O3)COP(=O)(O)O)O[V](=O)(O4)[O])N=C(NC 2=O)N; C3(n2c1N=C(N)NC(c1nc2)=O)OC(C4C3O [V](=O)(O)O4)COP(=O)(O)O; c1nc2c(n1[C@H] 3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V]( =O)(O4)[O])N=C(NC2=O)N |
guanosine-5'-monophosphate-2',3'-vanadate |
| 38033 | Q62 | 1 | C23 H25 N3 O7 | InChI=1S/C23H25N3O7/c1-2- 12-24-23(33)16(26-22(32)1 5-8-6-11-18(28)20(15)30)9 -3-4-13-25-21(31)14-7-5-1 0-17(27)19(14)29/h1,5-8,1 0-11,16,27-30H,3-4,9,12-1 3H2,(H,24,33)(H,25,31)(H, 26,32)/t16-/m0/s1; PCGZMSMZUKWVQZ-INIZCTEOSA-N |
C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O )c2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[C@H](N C(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O; C#CCNC (=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c 2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[CH](NC(= O)c2cccc(O)c2O)C(=O)NCC#C)c1O |
~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide |
| 38034 | Q63 | 1 | C9 H12 F N O4 | InChI=1S/C9H12FNO4/c1-3-1 4-9(13)7(10)8(12)6-4-5(2) 15-11-6/h4,7-8,12H,3H2,1- 2H3; IXCNLWFKOZONMP-UHFFFAOYSA-N |
CCOC(=O)C(C(c1cc(on1)C)O)F; CCOC(=O)[C@H ]([C@@H](c1cc(on1)C)O)F; CCOC(=O)[C@@H]( F)[C@H](O)c1cc(C)on1; CCOC(=O)[CH](F)[CH ](O)c1cc(C)on1; Cc1cc(no1)C(O)C(F)C(=O)O CC |
ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate |
| 38035 | Q64 | 1 | C17 H16 N2 O4 S | InChI=1S/C17H16N2O4S/c1-1 2(20)16(11-13-5-3-2-4-6-1 3)17(21)19-14-7-9-15(10-8 -14)24(18,22)23/h2-11H,1H 3,(H,19,21)(H2,18,22,23)/ b16-11-; NDDZSPLPKNIELX-WJDWOHSUSA-N |
CC(=O)/C(=C/c1ccccc1)/C(=O)Nc2ccc(cc2)S( =O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc (cc2)S(=O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O )Nc2ccc(cc2)[S](N)(=O)=O; c1ccc(cc1)[C@H ]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; C C(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S]( N)(=O)=O |
(2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide |
| 38036 | Q65 | 2 | C26 H37 B F2 N5 O4 | InChI=1S/C26H37BF2N5O4/c1 -13-9-15(3)33-20(13)18(21 -14(2)10-16(4)34(21)27(33 ,28)29)8-6-5-7-17-11-32(3 1-30-17)12-19-22(35)23(36 )24(37)26-25(19)38-26/h9, 11,16,18-19,22-26,35-37H, 5-8,10,12H2,1-4H3/t16-,18 +,19-,22-,23+,24-,25-,26+ /m1/s1; AJWVMTKRGUGWOR-QHKJSSTCSA-N |
C[CH]1CC(=C2[CH](CCCCc3cn(C[CH]4[CH](O)[ CH](O)[CH](O)[CH]5O[CH]45)nn3)c6n(c(C)cc 6C)[B](F)(F)N12)C; C[C@@H]1CC(=C2[C@@H]( CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H] (O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B]( F)(F)N12)C; B1(n2c(cc(c2C(C3=C(CC(N31)C) C)CCCCc4cn(nn4)CC5C(C(C(C6C5O6)O)O)O)C)C )(F)F; B1(n2c(cc(c2C(C3=C(C[C@H](N31)C)C )CCCCc4cn(nn4)C[C@@H]5[C@H]([C@@H]([C@H] ([C@H]6[C@@H]5O6)O)O)O)C)C)(F)F |
(1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol |
| 38037 | Q67 CHEMBL2348794 ZINC000095602824 |
1 | C21 H16 Cl2 N4 O2 | InChI=1S/C21H16Cl2N4O2/c1 -12(25-16-4-2-3-15(22)19( 16)23)20(28)26-14-5-6-18- 17(11-14)27-21(29-18)13-7 -9-24-10-8-13/h2-12,25H,1 H3,(H,26,28)/t12-/m0/s1; IMBVKBZWLRXRAW-LBPRGKRZSA-N |
O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cc cc(c4Cl)Cl; C[CH](Nc1cccc(Cl)c1Cl)C(=O)N c2ccc3oc(nc3c2)c4ccncc4; C[C@H](Nc1cccc( Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4; C C(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4ccc c(c4Cl)Cl; C[C@@H](C(=O)Nc1ccc2c(c1)nc(o 2)c3ccncc3)Nc4cccc(c4Cl)Cl |
N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide |
| 38038 | Q68 | 1 | C18 H33 N5 O4 | InChI=1S/C18H33N5O4/c1-3- 4-5-6-7-19-15-8-16(25)18( 27)17(26)14(15)11-23-10-1 3(21-22-23)9-20-12(2)24/h 10,14-19,25-27H,3-9,11H2, 1-2H3,(H,20,24)/t14-,15-, 16-,17+,18+/m0/s1; PGXKEXXUFBMCHO-NNPSNHGLSA-N |
CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C n2cc(CNC(C)=O)nn2; CCCCCCN[C@H]1C[C@H](O )[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)n n2; CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C )O)O)O; CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H ]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O |
~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide |
| 38039 | Q69 | 1 | C10 H12 Cl N O2 | InChI=1S/C10H12ClNO2/c1-7 (14)12-10(6-13)8-3-2-4-9( 11)5-8/h2-5,10,13H,6H2,1H 3,(H,12,14)/t10-/m0/s1; IHPBIPNWENCKAM-JTQLQIEISA-N |
CC(=O)NC(CO)c1cccc(c1)Cl; Clc1cc(ccc1)C( NC(C)=O)CO; CC(=O)N[C@@H](CO)c1cccc(c1)C l; CC(=O)N[CH](CO)c1cccc(Cl)c1; CC(=O)N[ C@@H](CO)c1cccc(Cl)c1 |
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide |
| 38040 | Q6A | 1 | C18 H18 N2 O5 S | InChI=1S/C18H18N2O5S/c1-1 2(21)17(11-13-3-7-15(25-2 )8-4-13)18(22)20-14-5-9-1 6(10-6-14)26(19,23)24/h3- 11H,1-2H3,(H,20,22)(H2,19 ,23,24)/b17-11-; BNJYMFAWZKZPKJ-BOPFTXTBSA-N |
CC(=O)/C(=C/c1ccc(cc1)OC)/C(=O)Nc2ccc(cc 2)S(=O)(=O)N; COc1ccc(cc1)/C=C(/C(C)=O)C (=O)Nc2ccc(cc2)[S](N)(=O)=O; COc1ccc(cc1 )C=C(C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O ; c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)( =O)=O)C(C)=O)OC; CC(=O)C(=Cc1ccc(cc1)OC) C(=O)Nc2ccc(cc2)S(=O)(=O)N |
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide |
| 38041 | Q6B | 2 | C44 H70 O9 | InChI=1S/C44H70O9/c1-28(1 3-11-14-29(2)25-39(48)40( 49)27-37(10)46)21-30(3)18 -20-44(51)52-41-15-12-16- 43(50)53-42(19-17-31(4)22 -34(41)7)35(8)24-32(5)23- 33(6)38(47)26-36(9)45/h11 ,13-14,17-18,20-21,23,25, 33-42,45-49H,12,15-16,19, 22,24,26-27H2,1-10H3/b14- 11+,20-18+,28-13+,29-25+, 30-21+,31-17-,32-23-/t33- ,34+,35+,36-,37+,38-,39+, 40+,41+,42-/m1/s1; WKTLNJXZVDLRTJ-RTCFGNHXSA-N |
CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC =CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C) C(CC(C)O)O)C)C; C[C@@H](O)C[C@@H](O)[C@H ](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@ H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/ C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H ](C)O; C[CH](O)C[CH](O)[CH](C)C=C(C)C[CH ](C)[CH]1CC=C(C)C[CH](C)[CH](CCCC(=O)O1) OC(=O)C=CC(C)=CC(C)=CC=CC(C)=C[CH](O)[CH ](O)C[CH](C)O; C[C@H]1C/C(=C\C[C@@H](OC( =O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C( =C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C) [C@@H](C)C/C(=C\[C@@H](C)[C@@H](C[C@@H]( C)O)O)/C)/C |
[(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate |
| 38042 | Q6C | 2 | C10 H11 Cl F N O3 | InChI=1S/C10H11ClFNO3/c1- 2-16-10(15)8(12)9(14)7-5- 6(11)3-4-13-7/h3-5,8-9,14 H,2H2,1H3; WYVKMXKNWISSSH-UHFFFAOYSA-N |
CCOC(=O)[C@@H](F)[C@H](O)c1cc(Cl)ccn1; C lc1ccnc(c1)C(O)C(F)C(=O)OCC; CCOC(=O)[CH ](F)[CH](O)c1cc(Cl)ccn1; CCOC(=O)C(C(c1c c(ccn1)Cl)O)F; CCOC(=O)[C@H]([C@@H](c1cc (ccn1)Cl)O)F |
ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate |
| 38043 | Q6D | 1 | C15 H14 N2 O4 S2 | InChI=1S/C15H14N2O4S2/c1- 10(18)14(9-12-3-2-8-22-12 )15(19)17-11-4-6-13(7-5-1 1)23(16,20)21/h2-9H,1H3,( H,17,19)(H2,16,20,21)/b14 -9-; YMJYNNBBJGHAJE-ZROIWOOFSA-N |
CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S]( N)(=O)=O; CC(=O)C(=Cc1cccs1)C(=O)Nc2ccc( cc2)S(=O)(=O)N; CC(=O)/C(=C/c1cccs1)/C(= O)Nc2ccc(cc2)S(=O)(=O)N; c1csc(c1)[C@H]= C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; CC( =O)C(=Cc1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O )=O |
(2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide |
| 38044 | Q6E CHEMBL4462530 DB18823 |
1 | C22 H28 Cl N5 O2 | InChI=1S/C22H28ClN5O2/c1- 13(29)26-15-6-4-5-14(7-15 )21(30)27-20-8-16(18(23)1 1-24-20)17-10-25-28-12-22 (2,3)9-19(17)28/h8,10-11, 14-15H,4-7,9,12H2,1-3H3,( H,26,29)(H,24,27,30)/t14- ,15+/m0/s1; AVIWDYSJSPOOAR-LSDHHAIUSA-N |
CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3c nn4c3CC(C4)(C)C; CC(=O)N[C@@H]1CCC[C@@H] (C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C )C; CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c( Cl)cn2)c3cnn4CC(C)(C)Cc34; CC(=O)N[C@@H] 1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4 CC(C)(C)Cc34 |
(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide |
| 38045 | Q6F ZINC000001050726 |
20 | C15 H14 Cl2 N2 O3 S | InChI=1S/C15H14Cl2N2O3S/c 1-23(21,22)19-13-6-3-10(4 -7-13)15(20)18-9-11-2-5-1 2(16)8-14(11)17/h2-8,19H, 9H2,1H3,(H,18,20); RDFIQTZRJRVFHK-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)c c2Cl; c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc( cc2)Cl)Cl)=O; CS(=O)(=O)Nc1ccc(cc1)C(=O) NCc2ccc(cc2Cl)Cl |
N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide |
| 38046 | Q6G CHEMBL5430810 |
4 | C29 H31 N7 O3 | InChI=1S/C29H31N7O3/c1-29 (2,37)18-39-24-9-25(28-21 (10-30)13-33-36(28)17-24) 20-5-6-26(31-12-20)34-15- 22-8-23(16-34)35(22)14-19 -4-7-27(38-3)32-11-19/h4- 7,9,11-13,17,22-23,37H,8, 14-16,18H2,1-3H3/t22-,23+; XIIOFHFUYBLOLW-ZRZAMGCNSA-N |
CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4 CC5CC(C4)N5Cc6ccc(nc6)OC)O; CC(C)(COc1cc (c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@ H](C4)N5Cc6ccc(nc6)OC)O; CC(COc2cn1ncc(C #N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc( nc6)OC)(C)O; COc1ccc(CN2[CH]3C[CH]2CN(C3 )c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c5 6)cn1; COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4 ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)c n1 |
Selpercatinib; 6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile |
| 38047 | Q6H | 2 | C18 H17 F N2 O3 Se | InChI=1S/C18H17FN2O3Se/c1 9-13-4-5-16(25)15(11-13)1 7(22)20-14-3-1-2-12(10-14 )18(23)21-6-8-24-9-7-21/h 1-5,10-11,25H,6-9H2,(H,20 ,22); ICAHNFBOARHDEU-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N 3CCOCC3; Fc1ccc([SeH])c(c1)C(=O)Nc2cccc( c2)C(=O)N3CCOCC3 |
5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide |
| 38048 | Q6I | 1 | C18 H17 Br N2 O S | InChI=1S/C18H17BrN2OS/c19 -15-8-6-7-14(13-15)17(22) 21-11-4-5-12-23-18(21)20- 16-9-2-1-3-10-16/h1-3,6-1 0,13H,4-5,11-12H2/b20-18-; PHGWIHJDMHTLMX-ZZEZOPTASA-N |
c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3 )Br; O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br )c1; c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc( c3)Br; Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccc cc3 |
(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone |
| 38049 | Q6J CHEMBL3137999 ZINC000006067900 |
1 | C18 H28 O2 | InChI=1S/C18H28O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h11,13-17,20H,2-10 H2,1H3/t11-,13-,14+,15+,1 6-,17-,18-/m0/s1; RHVBIEJVJWNXBU-PNOKGRBDSA-N |
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[ C@H]3[C@@H]1CC[C@@H]2O; C2(=O)CC1CCC3C(C 1CC2)CCC4(C3CCC4O)C; CC12CCC3C(C1CCC2O)C CC4C3CCC(=O)C4; C[C]12CC[CH]3[CH]4CCC(=O )C[CH]4CC[CH]3[CH]1CC[CH]2O; C[C@]12CC[C @H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@ @H]3CCC(=O)C4 |
5alpha-dihydronandrolone; (5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one |
| 38050 | Q6K | 16 | C28 H35 N7 O2 | InChI=1S/C28H35N7O2/c1-7- 27(36)30-22-16-23(26(37-6 )17-25(22)34(4)15-14-33(2 )3)32-28-29-13-12-21(31-2 8)20-18-35(5)24-11-9-8-10 -19(20)24/h8-13,16-18H,7, 14-15H2,1-6H3,(H,30,36)(H ,29,31,32); UHTBXBRYOKJTAN-UHFFFAOYSA-N |
CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34 )c(OC)cc1N(C)CCN(C)C; CCC(=O)Nc1cc(c(cc1 N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4 )C |
~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide |
| 38051 | Q6L | 105 | C40 H58 O2 | InChI=1S/C40H58O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-21,2 3,25,35-37,41-42H,22,24,2 6-28H2,1-10H3/b12-11+,17- 13+,18-14+,23-21+,29-15+, 30-16+,31-19+,32-20+/t35- ,36-,37-/m0/s1; ULGXMGDBVFOYRY-NBTBXAKCSA-N |
CC(/CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C )=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(=C [C@H](O)CC2(C)C)C; CC1=C(C(CC(C1)O)(C)C) CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=C C(CC2(C)C)O)C)C)C; CC1=C(C(C[C@H](C1)O)( C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C (\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C )/C; CC(CCC1=C(C)C[CH](O)CC1(C)C)=CC=CC( C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O )CC2(C)C)C |
(1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol |
| 38052 | Q6M | 1 | C10 H24 N2 O2 | InChI=1S/C10H24N2O2/c1-10 (13,14)6-3-2-4-8-12-9-5-7 -11/h12-14H,2-9,11H2,1H3; VZPARMKCSXRGQB-UHFFFAOYSA-N |
CC(O)(O)CCCCCNCCCN; CC(CCCCCNCCCN)(O)O; C(NCCCCCC(C)(O)O)CCN |
7-[(3-aminopropyl)amino]heptane-2,2-diol |
| 38053 | Q6N | 1 | C39 H51 N5 O6 | InChI=1S/C39H51N5O6/c1-23 (2)29-21-26(37(46)43(5)15 -9-14-42(3)4)12-13-31(29) 44-32(35-33(49-6)10-8-11- 34(35)50-7)22-30(41-44)36 (45)40-39(38(47)48)27-17- 24-16-25(19-27)20-28(39)1 8-24/h8,10-13,21-25,27-28 H,9,14-20H2,1-7H3,(H,40,4 5)(H,47,48)/t24-,25+,27-, 28+,39-; LWULHXVBLMWCHO-MWKTWYAFSA-N |
CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC (C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C )CCCN(C)C; COc1cccc(OC)c1c2cc(nn2c3ccc(c c3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6 CC(C5)CC4C6)C(O)=O |
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid |
| 38054 | Q6O ZINC000000060680 |
2 | C10 H12 Cl N O3 | InChI=1S/C10H12ClNO3/c1-6 (13)12-8-5-9(14-2)7(11)4- 10(8)15-3/h4-5H,1-3H3,(H, 12,13); OQKSIDOPPLSAOL-UHFFFAOYSA-N |
COc1cc(NC(C)=O)c(OC)cc1Cl; CC(=O)Nc1cc(c (cc1OC)Cl)OC; COc1cc(NC(C)=O)c(cc1Cl)OC |
N-(4-chloro-2,5-dimethoxyphenyl)acetamide |
| 38055 | Q6P | 1 | C11 H26 N2 O3 | InChI=1S/C11H26N2O3/c1-16 -10-11(14,15)6-3-2-4-8-13 -9-5-7-12/h13-15H,2-10,12 H2,1H3; ATZSVPANUKMESL-UHFFFAOYSA-N |
C(CNCCCN)CCCC(COC)(O)O; COCC(CCCCCNCCCN) (O)O; COCC(O)(O)CCCCCNCCCN |
7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol |
| 38056 | Q6Q | 3 | C32 H31 Cl N4 O5 | InChI=1S/C32H31ClN4O5/c1- 41-27-4-3-5-28(42-2)29(27 )26-16-24(36-37(26)25-8-9 -34-23-15-21(33)6-7-22(23 )25)30(38)35-32(31(39)40) 19-11-17-10-18(13-19)14-2 0(32)12-17/h3-9,15-20H,10 -14H2,1-2H3,(H,35,38)(H,3 9,40)/t17-,18+,19-,20+,32 -; DYLJVOXRWLXDIG-LWXMPVTCSA-N |
COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34 )C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O; COc1c ccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC 5(C6CC7CC(C6)CC5C7)C(=O)O)OC |
2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid |
| 38057 | Q6R | 3 | C15 H16 Cl N3 O5 S | InChI=1S/C15H16ClN3O5S/c1 6-8-6-25-13(19-10(8)14(21 )22)11(15(23)24)18-12(20) 9(17)7-4-2-1-3-5-7/h1-5,9 ,11,13,19H,6,17H2,(H,18,2 0)(H,21,22)(H,23,24)/t9-, 11+,13-/m1/s1; BPKRUZRKWSLICC-SUZMYJTESA-N |
c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(= C(CS2)Cl)C(=O)O)C(=O)O)N; N[C@@H](C(=O)N [C@@H]([C@@H]1NC(=C(Cl)CS1)C(O)=O)C(O)=O )c2ccccc2; c1ccc(cc1)C(C(=O)NC(C2NC(=C(C S2)Cl)C(=O)O)C(=O)O)N; N[CH](C(=O)N[CH]( [CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2 |
(R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; cefaclor |
| 38058 | Q6S | 1 | C28 H29 F N4 O3 | InChI=1S/C28H29FN4O3/c1-1 8-9-23(29)5-6-26(18)21-10 -20(17-33-8-7-32(2)28(33) 30)11-22(14-21)27(34)31-1 6-19-12-24(35-3)15-25(13- 19)36-4/h5-15,30H,16-17H2 ,1-4H3,(H,31,34)/b30-28+; PSABMKXBOJUOBD-SJCQXOIGSA-N |
Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)O C)OC)CN4C=CN(C4=N)C)F; COc1cc(CNC(=O)c2c c(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(O C)c1; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O) NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C; N(Cc1 cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2) =N)cc(c3)c4ccc(cc4C)F |
N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide |
| 38059 | Q6T ZINC000000332540 |
5 | C8 H6 O4 | InChI=1S/C8H6O4/c9-8(10)5 -2-1-3-6-7(5)12-4-11-6/h1 -3H,4H2,(H,9,10); DBUAYOWCIUQXQW-UHFFFAOYSA-N |
c1cc(c2c(c1)OCO2)C(=O)O; OC(=O)c1cccc2OC Oc12; O=C(O)c1cccc2OCOc12 |
1,3-benzodioxole-4-carboxylic acid |
| 38060 | Q6U ZINC000041635675 |
1 | C9 H14 N2 O | InChI=1S/C9H14N2O/c1-3-4- 10-5-7-11(8-6-10)9(2)12/h 1H,4-8H2,2H3; IUAFKLWCODTXIO-UHFFFAOYSA-N |
C#CCN1CCN(CC1)C(C)=O; CC(=O)N1CCN(CC1)CC #C |
1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one |
| 38061 | Q6W CHEMBL1615181 ZINC000064744230 |
1 | C31 H30 N6 O2 | InChI=1S/C31H30N6O2/c38-3 0(35-19-25-3-1-2-12-33-25 )9-5-21-4-6-22-7-8-29-28( 31(39)27(22)15-21)16-23(1 7-34-29)24-18-36-37(20-24 )26-10-13-32-14-11-26/h1- 4,6-8,12,15-18,20,26,32H, 5,9-11,13-14,19H2,(H,35,3 8); PCKOOTOQVCFRHS-UHFFFAOYSA-N |
O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn( c4)C5CCNCC5)NCc6ccccn6; O=C(NCc1ncccc1)C Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C= Cc6cc5; c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C( =O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6 |
3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide |
| 38062 | Q6X CHEMBL308007 ZINC000013822447 |
2 | C10 H10 F N O3 | InChI=1S/C10H10FNO3/c1-12 (6-9(13)14)10(15)7-2-4-8( 11)5-3-7/h2-5H,6H2,1H3,(H ,13,14); YSKWGOCVDOEFKF-UHFFFAOYSA-N |
CN(CC(=O)O)C(=O)c1ccc(cc1)F; CN(CC(O)=O) C(=O)c1ccc(F)cc1; O=C(c1ccc(F)cc1)N(C)CC (=O)O |
N-(4-fluorobenzoyl)-N-methylglycine |
| 38063 | Q6Y CHEMBL5187263 ZINC000584905655 |
6 | C26 H33 N7 O2 | InChI=1S/C26H33N7O2/c1-17 -14-31(10-11-33(17)26(35) 20-6-4-5-7-20)15-22-18(2) 23(16-32-9-8-27-24(22)32) 30-25(34)21-12-28-19(3)29 -13-21/h8-9,12-13,16-17,2 0H,4-7,10-11,14-15H2,1-3H 3,(H,30,34)/t17-/m0/s1; GMRCLEMCHGYDSY-KRWDZBQOSA-N |
Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC 4)NC(=O)c5cnc(nc5)C; Cc1c(cn2ccnc2c1CN3C CN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(n c5)C; C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c (NC(=O)c4cnc(C)nc4)cn5ccnc35; C[C@H]1CN( CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C) nc4)cn5ccnc35 |
~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide |
| 38064 | Q6Z | 0 | C7 H14 O2 | InChI=1S/C7H14O2/c1-5-3-2 -4-6(8)7(5)9/h5-9H,2-4H2, 1H3/t5-,6+,7+/m0/s1; VFRVYGUCOZPHEQ-RRKCRQDMSA-N |
C[C@H]1CCC[C@@H](O)[C@@H]1O; OC1C(C)CCCC 1O; CC1CCCC(C1O)O; C[C@H]1CCC[C@H]([C@@H ]1O)O; C[CH]1CCC[CH](O)[CH]1O |
(1R,2R,3S)-3-methylcyclohexane-1,2-diol |
| 38065 | Q70 CHEMBL4297269 DB12006 ZINC000100285156 |
1 | C26 H26 F6 N4 O3 | InChI=1S/C26H26F6N4O3/c1- 36-19-10-6-5-9-18(19)20(1 5-7-3-2-4-8-15)34-22(24(3 6)39)35-23(38)17(12-14-26 (30,31)32)16(21(33)37)11- 13-25(27,28)29/h2-10,16-1 7,22H,11-14H2,1H3,(H2,33, 37)(H,35,38)/t16-,17+,22+ /m0/s1; AYOUDDAETNMCBW-GSHUGGBRSA-N |
CN1c2ccccc2C(=NC(C1=O)NC(=O)C(CCC(F)(F)F )C(CCC(F)(F)F)C(=O)N)c3ccccc3; CN1C(=O)[ CH](NC(=O)[CH](CCC(F)(F)F)[CH](CCC(F)(F) F)C(N)=O)N=C(c2ccccc2)c3ccccc13; CN1c2cc ccc2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F )F)[C@H](CCC(F)(F)F)C(=O)N)c3ccccc3; CN1 C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H] (CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc1 3 |
Osugacestat |
| 38066 | Q71 CHEMBL4571323 ZINC000038236008 |
2 | C7 H5 F N2 O3 S | InChI=1S/C7H5FN2O3S/c8-4- 1-2-5-6(3-4)14(12,13)10-7 (11)9-5/h1-3H,(H2,9,10,11 ); ITUAGWGFDMMEMY-UHFFFAOYSA-N |
Fc1ccc2NC(=O)N[S](=O)(=O)c2c1; c1cc2c(cc 1F)S(=O)(=O)NC(=O)N2; c1(F)cc2c(cc1)NC(N S2(=O)=O)=O |
7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione |
| 38067 | Q72 CHEMBL379586 |
0 | C36 H54 N8 O4 S | InChI=1/C36H54N8O4S/c1-22 (2)28-20-29(23(3)4)32(30( 21-28)24(5)6)49(47,48)41- 31(19-25-8-7-9-27(18-25)3 3(37)38)35(46)43-16-14-42 (15-17-43)34(45)26-10-12- 44(13-11-26)36(39)40/h7-9 ,18,20-24,26,31,41H,10-17 ,19H2,1-6H3,(H3,37,38)(H3 ,39,40)/t31-/m0/s1/f/h37, 39H,38,40H2/b37-33+,39-36 -; KSEVHDWJTMMENT-VQAHMYHPDF |
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O) N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3 )C(=O)C4CCN(CC4)C(N)=N; CC(C)c1cc(C(C)C) c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2 )C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C( N)=N; [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2 CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(= O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N; O= C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C( NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc 4cc(C(=[N@H])N)ccc4; [H]N=C(c1cccc(c1)CC (C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N )NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N |
(S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE |
| 38068 | Q73 | 1 | C28 H46 N2 O5 | InChI=1S/C28H46N2O5/c1-6- 8-26-21(5)25(32)17-27(35- 26)24(30)10-7-9-18(2)13-2 0(4)14-19(3)11-12-23(31)1 5-22(29)16-28(33)34/h6-12 ,14,20-27,31-32H,13,15-17 ,29-30H2,1-5H3,(H,33,34)/ b8-6+,10-7+,12-11+,18-9+, 19-14-/t20-,21+,22+,23+,2 4+,25-,26+,27+/m1/s1; ZMTRMZNTBHTQBT-XQYVQVJZSA-N |
C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H] (/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@ @H](C[C@@H](CC(=O)O)N)O)N)O)C; C/C=C/[C@ @H]1O[C@@H](C[C@@H](O)[C@@H]1C)[C@@H](N) \C=C\C=C(C)\C[C@@H](C)\C=C(C)/C=C/[C@H]( O)C[C@H](N)CC(O)=O; CC=CC1C(C(CC(O1)C(C= CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)O)N)O)N) O)C; CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH]( N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH] (N)CC(O)=O |
(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid |
| 38069 | Q74 CHEMBL1235556 DB08449 ZINC000034322977 |
1 | C17 H10 F3 N3 O2 S | InChI=1S/C17H10F3N3O2S/c1 8-10-5-11(19)16-15(14(10) 20)22-12(26-16)4-8-6-23(7 -13(24)25)17-9(8)2-1-3-21 -17/h1-3,5-6H,4,7H2,(H,24 ,25); IEVFQDJUDLCOQY-UHFFFAOYSA-N |
c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s 3)F)F)F; OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F) c3n2)c4cccnc14; O=C(O)Cn2c1ncccc1c(c2)Cc 3nc4c(F)c(F)cc(F)c4s3 |
2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid |
| 38070 | Q75 ZINC000044284709 |
0 | C6 H8 N2 O2 S | InChI=1S/C6H8N2O2S/c7-5(6 (9)10)1-4-2-8-3-11-4/h2-3 ,5H,1,7H2,(H,9,10)/t5-/m0 /s1; XEGDVXZYFYKJJR-YFKPBYRVSA-N |
N[CH](Cc1scnc1)C(O)=O; c1c(scn1)C[C@@H]( C(=O)O)N; N[C@@H](Cc1scnc1)C(O)=O; c1c(s cn1)CC(C(=O)O)N |
Thiazole-histidine; (2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid; (S)-2-Amino-3-(thiazol-5-yl)propanoic acid; (2S)-2-amino-3-(1,3-thiazol-5-yl)propanoic acid; 3-(1,3-Thiazol-5-yl)-L-alanine |
| 38071 | Q76 | 1 | C7 H9 F3 N4 O | InChI=1S/C7H9F3N4O/c1-3(1 1)6(15)12-5-2-4(13-14-5)7 (8,9)10/h2-3H,11H2,1H3,(H 2,12,13,14,15); OAGUFEGPGQTLPR-UHFFFAOYSA-N |
FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1; CC(C(=O )Nc1cc(n[nH]1)C(F)(F)F)N; C[C@H](N)C(=O) Nc1[nH]nc(c1)C(F)(F)F; C[CH](N)C(=O)Nc1[ nH]nc(c1)C(F)(F)F; C[C@@H](C(=O)Nc1cc(n[ nH]1)C(F)(F)F)N |
N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide |
| 38072 | Q77 CHEMBL4587101 |
5 | C9 H10 N2 O3 S | InChI=1S/C9H10N2O3S/c1-5- 3-6(2)8-7(4-5)15(13,14)11 -9(12)10-8/h3-4H,1-2H3,(H 2,10,11,12); OLDBDPLNTRFOOO-UHFFFAOYSA-N |
Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C; Cc1cc( C)c2NC(=O)N[S](=O)(=O)c2c1; Cc1cc2c(c(C) c1)NC(NS2(=O)=O)=O |
5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione |
| 38073 | Q78 ZINC000000334439 |
0 | C7 H9 N O2 S | InChI=1S/C7H9NO2S/c8-6(7( 9)10)3-5-1-2-11-4-5/h1-2, 4,6H,3,8H2,(H,9,10)/t6-/m 0/s1; VOIZSAUUYAGTMS-LURJTMIESA-N |
N[C@@H](Cc1cscc1)C(O)=O; c1cscc1CC(C(=O) O)N; c1cscc1C[C@@H](C(=O)O)N; N[CH](Cc1c scc1)C(O)=O |
L-3-Thienylalanine; (2S)-2-azanyl-3-thiophen-3-yl-propanoic acid; 3-(3-Thienyl)-l-alanine |
| 38074 | Q7A CHEMBL4550437 |
4 | C7 H5 Cl N2 O3 S | InChI=1S/C7H5ClN2O3S/c8-4 -2-1-3-5-6(4)9-7(11)10-14 (5,12)13/h1-3H,(H2,9,10,1 1); LHWAXFMPTHUVQY-UHFFFAOYSA-N |
O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2; Clc1cccc 2c1NC(=O)N[S]2(=O)=O; c1cc2c(c(c1)Cl)NC( =O)NS2(=O)=O |
5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione |
| 38075 | Q7B CHEMBL3787115 ZINC000653735517 |
2 | C18 H18 O2 | InChI=1S/C18H18O2/c1-13-7 -9-14(10-8-13)11-18(17(19 )20)12-16(18)15-5-3-2-4-6 -15/h2-10,16H,11-12H2,1H3 ,(H,19,20)/t16-,18+/m0/s1; AKNVQFLVLPRHIR-FUHWJXTLSA-N |
Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O; Cc1cc c(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O; Cc1 ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1; Cc1 ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1 |
(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid |
| 38076 | Q7C | 1 | C9 H16 N2 O4 S | InChI=1S/C9H16N2O4S/c1-7( 12)11(4-2-9(10)13)8-3-5-1 6(14,15)6-8/h8H,2-6H2,1H3 ,(H2,10,13)/t8-/m0/s1; UAJGNWGHSFBXPE-QMMMGPOBSA-N |
CC(=O)N(CCC(N)=O)[CH]1CC[S](=O)(=O)C1; C C(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1; C C(=O)N(CCC(=O)N)C1CCS(=O)(=O)C1; CC(=O)N (CCC(=O)N)[C@H]1CCS(=O)(=O)C1; O=S1(=O)C CC(C1)N(CCC(N)=O)C(C)=O |
N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide |
| 38077 | Q7E | 1 | C7 H12 N2 O | InChI=1S/C7H12N2O/c1-7(10 )3-6-9-5-2-4-8-9/h2,4-5,7 ,10H,3,6H2,1H3; JKIATZCBNIISLE-UHFFFAOYSA-N |
C[C@H](CCn1cccn1)O; OC(C)CCn1cccn1; CC(C Cn1cccn1)O; C[CH](O)CCn1cccn1; C[C@@H](O )CCn1cccn1 |
(2R)-4-(1H-pyrazol-1-yl)butan-2-ol |
| 38078 | Q7F ZINC000012534082 |
2 | C17 H20 N6 S | InChI=1S/C17H20N6S/c1-12- 8-9-24-14(12)10-23(2)11-1 5-20-16(18)22-17(21-15)19 -13-6-4-3-5-7-13/h3-9H,10 -11H2,1-2H3,(H3,18,19,20, 21,22); PJORKXLDJATLJK-UHFFFAOYSA-N |
Cc1ccsc1CN(C)Cc2nc(nc(n2)Nc3ccccc3)N; CN (Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2 |
6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine |
| 38079 | Q7G | 65 | C56 H92 O25 | InChI=1S/C56H92O25/c1-24- 7-13-56(74-21-24)25(2)37- 32(81-56)16-31-29-6-5-27- 15-28(8-11-54(27,3)30(29) 9-12-55(31,37)4)71-14-10- 26(22-72-50-46(69)42(65)4 8(35(19-59)77-50)79-52-44 (67)40(63)38(61)33(17-57) 75-52)23-73-51-47(70)43(6 6)49(36(20-60)78-51)80-53 -45(68)41(64)39(62)34(18- 58)76-53/h5,24-26,28-53,5 7-70H,6-23H2,1-4H3/t24-,2 5+,28+,29-,30+,31+,32+,33 -,34-,35-,36-,37+,38-,39- ,40+,41+,42-,43-,44-,45-, 46-,47-,48-,49-,50+,51+,5 2-,53-,54+,55+,56-/m1/s1; LKBFXDNKNZXHHW-NXLTVWPKSA-N |
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H ]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C) [C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H]( CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@ H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O )[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O; C[C@ @H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@ H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C @@H](C6)OCCC(CO[C@@H]7[C@@H]([C@H]([C@@H ]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H ]([C@H](O8)CO)O)O)O)O)O)CO[C@@H]9[C@@H]( [C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H]( [C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C )OC1; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6 C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C( C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC 2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1; C6=1 C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4 (C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)C O)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O) O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C; C[CH] 1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH]( CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[C H](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[ CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH] 9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[ CH](O)[CH]%10O)[CH](O)[CH]9O |
2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside |
| 38080 | Q7H | 1 | C25 H30 N6 O4 | InChI=1S/C25H30N6O4/c1-30 -8-3-9-31(2)22(32)15-34-2 1-12-18(4-5-20(21)35-19-6 -10-33-11-7-19)29-25-23-1 7(14-30)13-26-24(23)27-16 -28-25/h4-6,10,12-13,16,1 9H,3,7-9,11,14-15H2,1-2H3 ,(H2,26,27,28,29)/t19-/m1 /s1; HPBBITAJZLZSRK-LJQANCHMSA-N |
CN1CCCN(C(=O)COc2cc(ccc2OC3CCOC=C3)Nc4c5 c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(=O)COc2c c(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C 5; CN1CCCN(C(=O)COc2cc(ccc2O[C@H]3CCOC=C 3)Nc4c5c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(= O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H ]5CCOC=C5 |
11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one |
| 38081 | Q7J | 4 | C12 H18 N4 O6 | InChI=1S/C12H18N4O6/c1-6( 18)4-13-9-10(15-12(22)16- 11(9)21)14-5-8(20)7(19)2- 3-17/h4,7-8,17,19-20H,2-3 ,5H2,1H3,(H3,14,15,16,21, 22)/b13-4+/t7-,8+/m1/s1; LFFDRPXUQKVYPE-ZGBHKRMMSA-N |
C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C (CCO)O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C( CCO)O)O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)C CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)NC 1=O)NC[C@@H]([C@@H](CCO)O)O; CC(=O)C=NC1 =C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O |
1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol |
| 38082 | Q7K | 1 | C25 H32 N6 O4 | InChI=1S/C25H32N6O4/c1-30 -8-3-9-31(2)22(32)15-34-2 1-12-18(4-5-20(21)35-19-6 -10-33-11-7-19)29-25-23-1 7(14-30)13-26-24(23)27-16 -28-25/h4-5,12-13,16,19H, 3,6-11,14-15H2,1-2H3,(H2, 26,27,28,29); QMBXNOSHZHHYKG-UHFFFAOYSA-N |
CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1) c34)ccc2OC5CCOCC5; CN1CCCN(C(=O)COc2cc(c cc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C |
11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one |
| 38083 | Q7L ZINC000001390251 |
20 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c1-2-9 -10(14-6-13-9)5-7(1)8-3-4 -11-12-8/h1-5H,6H2,(H,11, 12); LOPAFWMOCZGHFX-UHFFFAOYSA-N |
c1cc(cc2OCOc12)c1cc[NH]n1; c1cc2c(cc1c3c c[nH]n3)OCO2; C1Oc2ccc(cc2O1)c3cc[nH]n3 |
(3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole |
| 38084 | Q7M CHEMBL3321822 ZINC000098209331 |
1 | C25 H18 F3 N7 O2 | InChI=1S/C25H18F3N7O2/c26 -25(27,28)13-4-3-5-15(12- 13)32-24(37)31-14-8-10-16 (11-9-14)35-21(29)19(22(3 0)36)20-23(35)34-18-7-2-1 -6-17(18)33-20/h1-12H,29H 2,(H2,30,36)(H2,31,32,37); RQXYLZHJULSWPX-UHFFFAOYSA-N |
FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c (c3nc5ccccc5nc34)C(=O)N)N; NC(=O)c1c(N)n (c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4n c5ccccc5nc14; c1ccc2c(c1)nc3c(c(n(c3n2)c 4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(= O)N |
2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
| 38085 | Q7N | 4 | C15 H15 N O2 Se | InChI=1S/C15H15NO2Se/c1-1 8-12-6-4-5-11(9-12)10-16- 15(17)13-7-2-3-8-14(13)19 /h2-9,19H,10H2,1H3,(H,16, 17); UAPICSBUEQCMKS-UHFFFAOYSA-N |
COc1cccc(c1)CNC(=O)c2ccccc2[SeH]; COc1cc cc(CNC(=O)c2ccccc2[SeH])c1 |
~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide |
| 38086 | Q7O | 0 | C12 H19 N3 O5 S | InChI=1S/C12H19N3O5S/c1-6 (16)9(11(17)18)7-4-8(10(1 5-7)12(19)20)21-3-2-14-5- 13/h5-9,16H,2-4H2,1H3,(H2 ,13,14)(H,17,18)(H,19,20) /t6-,7-,8-,9-/m1/s1; GGEWNUMDSNUHAH-FNCVBFRFSA-N |
C[C@@H](O)[C@H]([C@H]1C[C@@H](SCCNC=N)C( =N1)C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O) O)SCCNC=N)C(=O)O)O; [H]/N=C/NCCS[C@@H]1C [C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O )O; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N 1)C(O)=O)C(O)=O |
(2R,4R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid; Hydrolyzed Imipenem |
| 38087 | Q7P | 2 | C11 H16 N4 O4 | InChI=1S/C11H16N4O4/c1-7( 17)6-13-8-9(12-4-2-3-5-16 )14-11(19)15-10(8)18/h6,1 6H,2-5H2,1H3,(H3,12,14,15 ,18,19)/b13-6+; OCPAQIZKGXRILZ-AWNIVKPZSA-N |
CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O; CC(=O) C=NC1=C(NC(=O)NC1=O)NCCCCO; CC(=O)/C=N/C 1=C(NC(=O)NC1=O)NCCCCO; C1(NC(=O)C(/N=C/ C(C)=O)=C(NCCCCO)N1)=O |
6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione |
| 38088 | Q7Q | 2 | C22 H28 N6 O4 | InChI=1S/C22H28N6O4/c1-28 -7-3-6-23-11-15-12-24-21- 20(15)22(26-14-25-21)27-1 6-4-5-17(31-9-8-30-2)18(1 0-16)32-13-19(28)29/h4-5, 10,12,14,23H,3,6-9,11,13H 2,1-2H3,(H2,24,25,26,27); MPVLMOBPNHBSRH-UHFFFAOYSA-N |
CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OC C1=O)OCCOC; COCCOc1ccc2Nc3ncnc4[nH]cc(CN CCCN(C)C(=O)COc1c2)c34 |
6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one |
| 38089 | Q7R CHEMBL1388833 ZINC000019823301 |
1 | C19 H22 N2 O | InChI=1S/C19H22N2O/c1-16( 22)20-12-14-21(15-13-20)1 9(17-8-4-2-5-9-17)18-10-6 -3-7-11-18/h2-11,19H,12-1 5H2,1H3; XFKXNYYYOGBBGS-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3; CC( =O)N1CCN(CC1)C(c1ccccc1)c1ccccc1 |
1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one |
| 38090 | Q7S | 2 | C10 H14 N4 O4 | InChI=1S/C10H14N4O4/c1-6( 16)5-12-7-8(11-3-2-4-15)1 3-10(18)14-9(7)17/h5,15H, 2-4H2,1H3,(H3,11,13,14,17 ,18)/b12-5+; RCQDRIITDZKOID-LFYBBSHMSA-N |
CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO; CC(=O)/ C=N/C1=C(NC(=O)NC1=O)NCCCO; CC(=O)C=NC1= C(NCCCO)NC(=O)NC1=O; C(=O)([C@H]=NC=1C(= O)NC(NC=1NCCCO)=O)C |
6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione |
| 38091 | Q7T | 2 | C14 H13 N O Se | InChI=1S/C14H13NOSe/c16-1 4(12-8-4-5-9-13(12)17)15- 10-11-6-2-1-3-7-11/h1-9,1 7H,10H2,(H,15,16); RSKAHKHYVHVHKD-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2ccccc2[SeH]; [SeH]c1c cccc1C(=O)NCc2ccccc2 |
~{N}-(phenylmethyl)-2-selanyl-benzamide |
| 38092 | Q7U CHEMBL3988806 ZINC000027923853 |
4 | C15 H13 Cl N4 O | InChI=1S/C15H13ClN4O/c1-2 0-13-9-5-4-8-12(13)17-14( 20)19-15(21)18-11-7-3-2-6 -10(11)16/h2-9H,1H3,(H2,1 7,18,19,21); NOFMBQDHIIQTMR-UHFFFAOYSA-N |
Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13; Cn1c2 ccccc2nc1NC(=O)Nc3ccccc3Cl; Clc1ccccc1NC (=O)Nc3nc2ccccc2n3C |
1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea |
| 38093 | Q7V | 1 | C8 H22 B N2 O3 | InChI=1S/C8H22BN2O3/c10-6 -4-8-11-7-3-1-2-5-9(12,13 )14/h11-14H,1-8,10H2/q+1; RWZPDLKEHZSJIC-UHFFFAOYSA-N |
[B+](CCCCCNCCCN)(O)(O)O; NCCCNCCCCC[B+]( O)(O)O; C([B+](O)(O)O)CCCCNCCCN |
5-(3-azanylpropylamino)pentyl-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| 38094 | Q7W | 2 | C14 H12 Cl N O Se | InChI=1S/C14H12ClNOSe/c15 -11-5-3-4-10(8-11)9-16-14 (17)12-6-1-2-7-13(12)18/h 1-8,18H,9H2,(H,16,17); QFDPOECXODPRIP-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)NCc2cccc(c2)Cl)[SeH]; Cl c1cccc(CNC(=O)c2ccccc2[SeH])c1 |
~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide |
| 38095 | Q7X | 5 | C11 H12 F N O2 | InChI=1S/C11H12FNO2/c1-7- 6-13(8(2)14)10-5-3-4-9(12 )11(10)15-7/h3-5,7H,6H2,1 -2H3; QFYVKVSXHXQAQZ-UHFFFAOYSA-N |
C[CH]1CN(C(C)=O)c2cccc(F)c2O1; CC1CN(c2c ccc(c2O1)F)C(=O)C; C[C@H]1CN(C(C)=O)c2cc cc(F)c2O1; C[C@H]1CN(c2cccc(c2O1)F)C(=O) C; CC(=O)N1CC(C)Oc2c(F)cccc21 |
1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one |
| 38096 | Q7Y | 1 | C10 H22 N2 O S | InChI=1S/C10H22N2OS/c11-6 -4-8-12-7-3-1-2-5-10(13)9 -14/h12,14H,1-9,11H2; OOZNPNMKAJIVIZ-UHFFFAOYSA-N |
NCCCNCCCCCC(=O)CS; C(CCC(=O)CS)CCNCCCN; C(C(CS)=O)CCCCNCCCN |
7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one |
| 38097 | Q7Z CHEMBL2407901 ZINC000096273715 |
2 | C23 H30 N6 O4 | InChI=1S/C23H30N6O4/c1-28 -7-4-8-29(2)20(30)14-33-1 9-11-17(5-6-18(19)32-10-9 -31-3)27-23-21-16(13-28)1 2-24-22(21)25-15-26-23/h5 -6,11-12,15H,4,7-10,13-14 H2,1-3H3,(H2,24,25,26,27); HGGMHYCPDXPSRF-UHFFFAOYSA-N |
CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[n H]c4ncn3)C1)C; COCCOc1ccc2Nc3ncnc4[nH]cc (CN(C)CCCN(C)C(=O)COc1c2)c34 |
6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one |
| 38098 | Q80 CHEMBL1186631 ZINC000040402709 |
1 | C22 H21 Cl F3 N3 O2 S | InChI=1S/C22H21ClF3N3O2S/ c23-18-4-1-16(2-5-18)7-8- 21(14-29-10-9-27-15-29)30 -12-19(31-21)13-32-20-6-3 -17(11-28-20)22(24,25)26/ h1-6,9-11,15,19H,7-8,12-1 4H2/t19-,21+/m0/s1; QJIXKBNNYAEGKH-PZJWPPBQSA-N |
c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3) C(F)(F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C H]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1 ; c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)( F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C@@H]2 CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1; FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3) CCc4ccc(Cl)cc4 |
2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine |
| 38099 | Q81 | 2 | C12 H18 N4 O6 | InChI=1S/C12H18N4O6/c1-6( 18)3-13-9-10(15-12(22)16- 11(9)21)14-4-7(19)2-8(20) 5-17/h3,7-8,17,19-20H,2,4 -5H2,1H3,(H3,14,15,16,21, 22)/b13-3+/t7-,8+/m1/s1; QEEXVQRGCFOUFZ-NNBYJZMASA-N |
CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(= O)NC1=O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C C(CO)O)O; CC(=O)C=NC1=C(NC[CH](O)C[CH](O )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N C1=O)NC[C@@H](C[C@@H](CO)O)O; N(C1=C(C(= O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO |
1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol |
| 38100 | Q82 CHEMBL286777 ZINC000014943484 |
2 | C36 H38 N4 O4 | InChI=1S/C36H38N4O4/c37-2 5-38-36-39(21-28-11-15-30 (23-41)16-12-28)32(19-26- 7-3-1-4-8-26)34(43)35(44) 33(20-27-9-5-2-6-10-27)40 (36)22-29-13-17-31(24-42) 18-14-29/h1-18,32-35,41-4 4H,19-24H2/t32-,33-,34+,3 5+/m1/s1; VLCZFBGXHAKRLP-WDKGQIBQSA-N |
c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc 3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O; OCc1cc c(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C @@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)c c1; OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH ](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC #N)cc1; c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([ C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc 4)CO)Cc5ccccc5)O)O; N#C\N=C1\N(C(C(O)C(O )C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)C c5ccc(cc5)CO |
{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}; Q8261 |
| 38101 | Q83 | 3 | C15 H18 N2 O5 | InChI=1S/C15H18N2O5/c18-1 4(4-2-1-3-5-15(19)20)16-9 -8-11-6-7-12(17(21)22)10- 13(11)16/h6-7,10H,1-5,8-9 H2,(H,19,20); YZWRRAZXWGNXFP-UHFFFAOYSA-N |
OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O ; c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O )O |
7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid |
| 38102 | Q84 | 2 | C12 H18 N4 O6 | InChI=1S/C12H18N4O6/c1-6( 18)4-14-9-10(15-12(22)16- 11(9)21)13-3-2-7(19)8(20) 5-17/h4,7-8,17,19-20H,2-3 ,5H2,1H3,(H3,13,15,16,21, 22)/b14-4+/t7-,8+/m0/s1; FZDZNUDZZWQFOO-SSOFNSMFSA-N |
CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O) =O; CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCC[C@@H ]([C@@H](CO)O)O; CC(=O)C=NC1=C(NCC[CH](O )[CH](O)CO)NC(=O)NC1=O; CC(=O)C=NC1=C(NC (=O)NC1=O)NCCC(C(CO)O)O; CC(=O)C=NC1=C(N CC[C@H](O)[C@H](O)CO)NC(=O)NC1=O |
1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol |
| 38103 | Q85 | 3 | C15 H15 N O2 Se | InChI=1S/C15H15NO2Se/c1-1 8-12-8-6-11(7-9-12)10-16- 15(17)13-4-2-3-5-14(13)19 /h2-9,19H,10H2,1H3,(H,16, 17); YYKTWDKCQYEMIR-UHFFFAOYSA-N |
COc1ccc(cc1)CNC(=O)c2ccccc2[SeH]; COc1cc c(CNC(=O)c2ccccc2[SeH])cc1 |
~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide |
| 38104 | Q86 CHEMBL1235557 ZINC000058649870 |
2 | C12 H13 N3 O | InChI=1S/C12H13N3O/c16-12 (8-15-10-13-9-14-15)7-6-1 1-4-2-1-3-5-11/h1-5,9-10H ,6-8H2; WVMHBWUDAPTOQF-UHFFFAOYSA-N |
O=C(CCc1ccccc1)Cn2cncn2; O=C(CCc1ccccc1) Cn2ncnc2; c1ccc(cc1)CCC(=O)Cn2cncn2 |
4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one; 4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone |
| 38105 | Q87 CHEMBL5394660 ZINC000097654293 |
4 | C12 H18 N4 O7 | InChI=1S/C12H18N4O7/c1-5( 18)2-13-8-10(15-12(23)16- 11(8)22)14-3-6(19)9(21)7( 20)4-17/h2,6-7,9,17,19-21 H,3-4H2,1H3,(H3,14,15,16, 22,23)/b13-2+/t6-,7+,9-/m 0/s1; LXKLTDXEFFOBPT-CEKOQDAHSA-N |
CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O )O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N C1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O; CC (=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO )NC(=O)NC1=O; C=1(NCC(C(C(CO)O)O)O)NC(NC (=O)C=1N=[C@H]C(C)=O)=O |
1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
| 38106 | Q88 CHEMBL565451 ZINC000004367295 |
4 | C5 H6 N6 | InChI=1S/C5H6N6/c6-3-2-4( 9-1-8-3)11-5(7)10-2/h1H,( H5,6,7,8,9,10,11); PFUVOLUPRFCPMN-UHFFFAOYSA-N |
Nc1[nH]c2ncnc(N)c2n1; c1nc(c2c(n1)[nH]c( n2)N)N; n1c(c2nc(N)nc2nc1)N |
9H-purine-6,8-diamine; 8-aminoadenine |
| 38107 | Q8A CHEMBL99932 ZINC000000105176 |
2 | C9 H8 N2 | InChI=1S/C9H8N2/c10-8-5-1 -3-7-4-2-6-11-9(7)8/h1-6H ,10H2; WREVVZMUNPAPOV-UHFFFAOYSA-N |
c1cc2cccnc2c(c1)N; Nc1cccc2cccnc12; n1cc cc2cccc(N)c12 |
quinolin-8-amine |
| 38108 | Q8B | 2 | C27 H35 N7 O4 | InChI=1S/C27H35N7O4/c1-33 -10-5-11-34(2)24(36)16-38 -22-12-20(32-27-25-18(14- 33)13-28-26(25)29-17-30-2 7)8-9-21(22)37-15-23(35)3 1-19-6-3-4-7-19/h8-9,12-1 3,17,19H,3-7,10-11,14-16H 2,1-2H3,(H,31,35)(H2,28,2 9,30,32); MUBFRUUNEUDLMA-UHFFFAOYSA-N |
CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1) c34)ccc2OCC(=O)NC5CCCC5; CN1CCCN(C(=O)CO c2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5n cn4)C1)C |
N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide |
| 38109 | Q8C CHEMBL388757 ZINC000001318428 |
3 | C17 H19 N5 O4 | InChI=1S/C17H19N5O4/c23-7 -11-13(24)14(25)17(26-11) 22-9-21-12-15(19-8-20-16( 12)22)18-6-10-4-2-1-3-5-1 0/h1-5,8-9,11,13-14,17,23 -25H,6-7H2,(H,18,19,20)/t 11-,13-,14-,17-/m1/s1; MRPKNNSABYPGBF-LSCFUAHRSA-N |
OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4c cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O)n2cnc3c(NCc4ccccc4)ncnc23; c1ccc(c c1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H ]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCc4cc ccc4)ncnc32)C(O)C1O; c1ccc(cc1)CNc2c3c(n cn2)n(cn3)C4C(C(C(O4)CO)O)O |
N-benzyladenosine |
| 38110 | Q8D CHEMBL383099 ZINC000002487601 |
2 | C13 H15 N3 O2 | InChI=1S/C13H15N3O2/c17-1 3(18)9-6-7-12-11(8-9)14-1 5-16(12)10-4-2-1-3-5-10/h 6-8,10H,1-5H2,(H,17,18); GLIAIPXYMCWRTG-UHFFFAOYSA-N |
OC(=O)c1ccc2n(nnc2c1)C3CCCCC3; c1cc2c(cc 1C(=O)O)nnn2C3CCCCC3; c12cc(C(O)=O)ccc1n (nn2)C3CCCCC3 |
1-cyclohexyl-1H-benzotriazole-5-carboxylic acid |
| 38111 | Q8E | 4 | C14 H14 N2 O2 Se | InChI=1S/C14H14N2O2Se/c1- 18-13-7-6-10(8-15-13)9-16 -14(17)11-4-2-3-5-12(11)1 9/h2-8,19H,9H2,1H3,(H,16, 17); SGEBTMJCWYBJSF-UHFFFAOYSA-N |
COc1ccc(cn1)CNC(=O)c2ccccc2[SeH]; COc1cc c(CNC(=O)c2ccccc2[SeH])cn1 |
~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide |
| 38112 | Q8F CHEMBL5268912 |
2 | C27 H24 Cl F5 N2 O4 | InChI=1S/C27H24ClF5N2O4/c 1-15-9-18(27(31,32)33)4-6 -24(15)35-26(37)20-11-21( 23(30)12-22(20)28)25(36)3 4-13-16-3-5-19(29)10-17(1 6)14-39-8-7-38-2/h3-6,9-1 2H,7-8,13-14H2,1-2H3,(H,3 4,36)(H,35,37); PVTRYMNBUCBYEB-UHFFFAOYSA-N |
Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3 ccc(cc3COCCOC)F)C(F)(F)F; COCCOCc1cc(F)c cc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F )c(Cl)cc2F |
4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
| 38113 | Q8G CHEMBL177122 ZINC000004638824 |
2 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c17-1 4(18)10-6-7-13-12(8-10)15 -9-16(13)11-4-2-1-3-5-11/ h6-9,11H,1-5H2,(H,17,18); VDTQDVBTYFQIPB-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)O)ncn2C3CCCCC3; OC(=O)c1c cc2n(cnc2c1)C3CCCCC3; c12ncn(c1ccc(C(O)= O)c2)C3CCCCC3 |
1-cyclohexyl-1H-benzimidazole-5-carboxylic acid |
| 38114 | Q8H | 4 | C13 H12 N2 O Se | InChI=1S/C13H12N2OSe/c16- 13(11-5-1-2-6-12(11)17)15 -9-10-4-3-7-14-8-10/h1-8, 17H,9H2,(H,15,16); JMKKHOHSFFBFIN-UHFFFAOYSA-N |
[SeH]c1ccccc1C(=O)NCc2cccnc2; c1ccc(c(c1 )C(=O)NCc2cccnc2)[SeH] |
~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide |
| 38115 | Q8I ZINC000082587879 |
1 | C10 H11 F N2 | InChI=1S/C10H11FN2/c1-12- 5-7-6-13-10-3-2-8(11)4-9( 7)10/h2-4,6,12-13H,5H2,1H 3; HENQNXDSAFLWPN-UHFFFAOYSA-N |
Fc1cc2c(cc1)[NH]cc2CNC; CNCc1c[nH]c2c1cc (cc2)F; CNCc1c[nH]c2ccc(F)cc12 |
1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine |
| 38116 | Q8J CHEMBL4636064 |
3 | C24 H30 N6 O2 | InChI=1S/C24H30N6O2/c1-2- 28-9-11-29(12-10-28)24(31 )27-23-15-18(3-8-26-23)21 -17-30(19-5-13-32-14-6-19 )22-16-25-7-4-20(21)22/h3 -4,7-8,15-17,19H,2,5-6,9- 14H2,1H3,(H,26,27,31); SAZIAQSVBIWIDU-UHFFFAOYSA-N |
CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccn c4)C5CCOCC5; CCN1CCN(CC1)C(=O)Nc2cc(ccn2 )c3cn(C4CCOCC4)c5cnccc35; C(N1CCN(CC1)C( =O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C |
4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide |
| 38117 | Q8K | 1 | C22 H24 N6 O2 | InChI=1S/C22H24N6O2/c29-1 3-12-27-11-10-26(18-4-5-1 8)9-7-23-22(30)17-3-1-2-1 6(14-17)19-15-24-28-8-6-2 0(27)25-21(19)28/h1-3,6,8 ,10-11,14-15,18,29H,4-5,7 ,9,12-13H2,(H,23,30)/b11- 10+; KDPZCAWIEDVXCS-ZHACJKMWSA-N |
OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1 nc34)C5CC5; c1cc-2cc(c1)C(=O)NCCN(C=CN(c 3ccn4c(c2cn4)n3)CCO)C5CC5; c1cc-2cc(c1)C (=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5C C5; OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4cc c1nc34)C5CC5 |
11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one |
| 38118 | Q8L CHEMBL119709 DB05511 ZINC000003811810 |
6 | C18 H19 I N6 O4 | InChI=1S/C18H19IN6O4/c1-2 0-17(28)14-12(26)13(27)18 (29-14)25-8-24-11-15(22-7 -23-16(11)25)21-6-9-3-2-4 -10(19)5-9/h2-5,7-8,12-14 ,18,26-27H,6H2,1H3,(H,20, 28)(H,21,22,23)/t12-,13+, 14-,18+/m0/s1; HUJXGQILHAUCCV-MOROJQBDSA-N |
CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc( c4)I)O)O; CNC(=O)[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(NCc4cccc(I)c4)ncnc23; CNC(=O)[ C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc 3NCc4cccc(c4)I)O)O; CNC(=O)[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)n cnc23; Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C( O)C1O)C(=O)NC |
Piclidenoson |
| 38119 | Q8M CHEMBL4633372 |
2 | C14 H15 Br Cl N3 O3 S | InChI=1S/C14H15BrClN3O3S/ c15-9-5-11(16)14(20)12(6- 9)23(21,22)18-13-7-19(8-1 7-13)10-3-1-2-4-10/h5-8,1 0,18,20H,1-4H2; RWBIWQQGKHMDCL-UHFFFAOYSA-N |
c1c(cc(c(c1S(=O)(=O)Nc2cn(cn2)C3CCCC3)O) Cl)Br; Oc1c(Cl)cc(Br)cc1[S](=O)(=O)Nc2cn (cn2)C3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c 2O)Cl)Br)(=O)=O)nc3 |
5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide |
| 38120 | Q8N CHEMBL1549837 ZINC000018069104 |
1 | C15 H17 N7 S | InChI=1S/C15H17N7S/c1-10- 4-3-5-11(8-10)18-14-20-12 (19-13(16)21-14)9-23-15-1 7-6-7-22(15)2/h3-8H,9H2,1 -2H3,(H3,16,18,19,20,21); AJMVTEFCEYDLAV-UHFFFAOYSA-N |
Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2; Cc1 cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C |
6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine |
| 38121 | Q8O | 1 | C15 H14 N4 O | InChI=1S/C15H14N4O/c1-10- 4-5-16-8-14(10)19-15(20)7 -11-2-3-12-13(6-11)18-9-1 7-12/h2-6,8-9H,7H2,1H3,(H ,17,18)(H,19,20); NKCRZXILCCSPCY-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2; Cc1ccn cc1NC(=O)Cc2ccc3c(c2)[nH]cn3; Cc1ccncc1N C(=O)Cc1ccc2nc[NH]c2c1 |
2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide |
| 38122 | Q8P CHEMBL4641743 |
2 | C16 H18 Br Cl N4 O4 S | InChI=1S/C16H18BrClN4O4S/ c1-19-16(24)15-20-13(8-22 (15)10-4-2-3-5-10)21-27(2 5,26)12-7-9(17)6-11(18)14 (12)23/h6-8,10,21,23H,2-5 H2,1H3,(H,19,24); KXQTXSQWNIVQDX-UHFFFAOYSA-N |
CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc (c3O)Cl)Br; CNC(=O)c1nc(N[S](=O)(=O)c2cc (Br)cc(Cl)c2O)cn1C3CCCC3; C1CC(CC1)n3cc( NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O |
4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide |
| 38123 | Q8Q | 1 | C18 H20 N6 O | InChI=1S/C18H20N6O/c1-23- 9-6-19-16-5-8-24-17(22-16 )15(12-21-24)13-3-2-4-14( 11-13)18(25)20-7-10-23/h2 -5,8,11-12H,6-7,9-10H2,1H 3,(H,19,22)(H,20,25); NSFUDDOTXLELNL-UHFFFAOYSA-N |
CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)N CC1; CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc 34)NCC1 |
11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one |
| 38124 | Q8R CHEMBL1257013 |
3 | C18 H21 N5 O4 | InChI=1S/C18H21N5O4/c24-8 -12-14(25)15(26)18(27-12) 23-10-22-13-16(20-9-21-17 (13)23)19-7-6-11-4-2-1-3- 5-11/h1-5,9-10,12,14-15,1 8,24-26H,6-8H2,(H,19,20,2 1)/t12-,14-,15-,18-/m1/s1; LGZYEDZSPHLISU-SCFUHWHPSA-N |
c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@ H]([C@@H]([C@H](O4)CO)O)O; c1ccc(cc1)CCN c2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; OCC1 OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O; O C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4c cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O)n2cnc3c(NCCc4ccccc4)ncnc23 |
N-(2-phenylethyl)adenosine |
| 38125 | Q8S CHEMBL4637994 |
2 | C15 H17 Br Cl N3 O3 S | InChI=1S/C15H17BrClN3O3S/ c1-9-18-14(8-20(9)11-4-2- 3-5-11)19-24(22,23)13-7-1 0(16)6-12(17)15(13)21/h6- 8,11,19,21H,2-5H2,1H3; WOKCPJTYIUMFPY-UHFFFAOYSA-N |
Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C 3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl) Br)(=O)=O)nc3C; Cc1nc(cn1C2CCCC2)NS(=O)( =O)c3cc(cc(c3O)Cl)Br |
5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide |
| 38126 | Q8T | 2 | C25 H34 N8 O2 | InChI=1S/C25H34N8O2/c1-30 -9-11-33(12-10-30)20-6-5- 19-13-21(20)35-16-22(34)3 2(3)8-4-7-31(2)15-18-14-2 6-24-23(18)25(29-19)28-17 -27-24/h5-6,13-14,17H,4,7 -12,15-16H2,1-3H3,(H2,26, 27,28,29); SOJXCMRVYOLJEH-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCC N(C)C(=O)COc2c3)c45; CN1CCN(CC1)c2ccc3cc 2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C |
11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one |
| 38127 | Q8U CHEMBL3809489 DB12411 ZINC000051951669 |
2 | C30 H34 N8 | InChI=1S/C30H34N8/c31-29- 33-30(32-24-13-10-20-11-1 4-25(15-12-22(20)18-24)37 -16-3-4-17-37)36-38(29)27 -19-23-8-5-7-21-6-1-2-9-2 6(21)28(23)35-34-27/h1-2, 6,9-10,13,18-19,25H,3-5,7 -8,11-12,14-17H2,(H3,31,3 2,33,36)/t25-/m0/s1; KXMZDGSRSGHMMK-VWLOTQADSA-N |
c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5c cc6c(c5)CC[C@H](CC6)N7CCCC7)N; c1ccc-2c( c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)C CC(CC6)N7CCCC7)N; Nc1nc(Nc2ccc3CC[CH](CC c3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5; N c1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c 5cc6CCCc7ccccc7c6nn5 |
1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine; Bemcentinib |
| 38128 | Q8V ZINC000113353938 |
1 | C12 H12 N2 O2 | InChI=1S/C12H12N2O2/c1-2- 16-12(15)10(8-13)11(14)9- 6-4-3-5-7-9/h3-7H,2,14H2, 1H3/b11-10-; YKRQBWKLHCEKQH-KHPPLWFESA-N |
CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N; CCOC(=O )C(=C(c1ccccc1)N)C#N; CCOC(=O)C(C#N)=C(N )c1ccccc1; CCOC(=O)/C(C#N)=C(N)/c1ccccc1 ; c1cc(\C(=C(\C(OCC)=O)C#N)N)ccc1 |
ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate; phenamacril |
| 38129 | Q8W | 1 | C22 H26 N6 O2 | InChI=1S/C22H26N6O2/c1-2- 18-16-19(3-1)30-15-12-26( 8-9-27-10-13-29-14-11-27) 7-5-23-21-4-6-28-22(25-21 )20(18)17-24-28/h1-4,6,12 ,15-17H,5,7-11,13-14H2,(H ,23,25)/b15-12+; BNIVJTOABGYPDF-NTCAYCPXSA-N |
C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC (=Nc45)N1; c1cc-2cc(c1)O/C=C/N(CCNc3ccn4 c(c2cn4)n3)CCN5CCOCC5; C1CN(CCN2CCOCC2)/ C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1; c1cc -2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CC OCC5 |
10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene |
| 38130 | Q8X | 0 | C14 H15 N3 O2 S | InChI=1S/C14H15N3O2S/c15- 11(14(18)19)9-20-8-10-4-5 -13(17-7-10)12-3-1-2-6-16 -12/h1-7,11H,8-9,15H2,(H, 18,19)/t11-/m0/s1; ANWKVUXJRPIXEU-NSHDSACASA-N |
N[C@@H](CSCc1ccc(nc1)c2ccccn2)C(O)=O; c1 ccnc(c1)c2ccc(cn2)CSCC(C(=O)O)N; N[CH](C SCc1ccc(nc1)c2ccccn2)C(O)=O; c1ccnc(c1)c 2ccc(cn2)CSC[C@@H](C(=O)O)N |
(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal |
| 38131 | Q8Y CHEMBL2113484 |
6 | C19 H23 N5 O4 | InChI=1S/C19H23N5O4/c25-9 -13-15(26)16(27)19(28-13) 24-11-23-14-17(21-10-22-1 8(14)24)20-8-4-7-12-5-2-1 -3-6-12/h1-3,5-6,10-11,13 ,15-16,19,25-27H,4,7-9H2, (H,20,21,22)/t13-,15-,16- ,19-/m1/s1; UBRRRMDHTZACMR-NVQRDWNXSA-N |
OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C 1O; c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C (C(O4)CO)O)O; c1ccc(cc1)CCCNc2c3c(ncn2)n (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3 c(NCCCc4ccccc4)ncnc23; OC[CH]1O[CH]([CH] (O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23 |
N-(3-phenylpropyl)adenosine |
| 38132 | Q8Z ZINC000001678448 |
1 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c1-9(1 2-2)13(10,11)8-6-4-3-5-7- 8/h3-7H,1-2H3; MMJGXDYNUZWDSC-UHFFFAOYSA-N |
CN(OC)S(=O)(=O)c1ccccc1; CON(C)[S](=O)(= O)c1ccccc1 |
~{N}-methoxy-~{N}-methyl-benzenesulfonamide |
| 38133 | Q90 | 1 | C27 H20 Cl N O7 S | InChI=1S/C27H20ClNO7S/c28 -20-9-13-22(25(15-20)36-1 6-26(30)31)19-8-12-23(27( 32)33)24(14-19)29-37(34,3 5)21-10-6-18(7-11-21)17-4 -2-1-3-5-17/h1-15,29H,16H 2,(H,30,31)(H,32,33); YDWRNRQOOLQJFB-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C (=O)O)c4ccc(cc4OCC(=O)O)Cl; Clc1cc(OCC(= O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccc cc2)c(cc1)C(=O)O; OC(=O)COc1cc(Cl)ccc1c2 ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccc cc4)c2 |
4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid |
| 38134 | Q92 CHEMBL4166544 |
4 | C16 H11 N O2 | InChI=1S/C16H11NO2/c18-16 (19)14-4-1-3-11(10-14)12- 6-7-15-13(9-12)5-2-8-17-1 5/h1-10H,(H,18,19); NVUDTXCAUAPCDL-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3; OC(= O)c1cccc(c1)c2ccc3ncccc3c2 |
3-quinolin-6-ylbenzoic acid |
| 38135 | Q93 ZINC000013320877 |
2 | C19 H23 F N2 O3 | InChI=1S/C19H23FN2O3/c20- 14-3-5-15(6-4-14)21-7-9-2 2(10-8-21)18(23)16-12-1-2 -13(11-12)17(16)19(24)25/ h3-6,12-13,16-17H,1-2,7-1 1H2,(H,24,25)/t12-,13+,16 -,17+/m0/s1; IGLAQRKZPMAAST-UWWPHRKUSA-N |
c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(= O)O)F; O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1 )c1ccc(F)cc1; OC(=O)[CH]1[CH]2CC[CH](C2) [CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4; OC(=O)[ C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3C CN(CC3)c4ccc(F)cc4; c1cc(ccc1N2CCN(CC2)C (=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O) F |
(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid |
| 38136 | Q94 CHEMBL3769558 ZINC000653715028 |
4 | C12 H16 N8 O2 S2 | InChI=1S/C12H16N8O2S2/c1- 6(21)13-9-16-17-11(23-9)1 5-8-3-4-20(5-8)12-19-18-1 0(24-12)14-7(2)22/h8H,3-5 H2,1-2H3,(H,15,17)(H,13,1 6,21)(H,14,18,22)/t8-/m1/ s1; YVDVVIJXVARLFM-MRVPVSSYSA-N |
CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn 3)nn1; CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s 3)NC(=O)C; CC(=O)Nc1nnc(s1)N[C@@H]2CCN(C 2)c3nnc(s3)NC(=O)C; c3(N1CCC(C1)Nc2nnc(N C(C)=O)s2)sc(nn3)NC(C)=O; CC(=O)Nc1sc(N[ C@@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1 |
N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| 38137 | Q95 | 3 | C14 H15 N S | InChI=1S/C14H15NS/c1-11-6 -2-4-8-13(11)16-14-9-5-3- 7-12(14)10-15/h2-9H,10,15 H2,1H3; CGBSXMIZWLICSP-UHFFFAOYSA-N |
Cc1ccccc1Sc2ccccc2CN | [2-(2-methylphenyl)sulfanylphenyl]methanamine |
| 38138 | Q96 CHEMBL4925930 ZINC000004825077 |
2 | C8 H13 N3 O2 S | InChI=1S/C8H13N3O2S/c1-10 -8-4-3-6(5-7(8)9)14(12,13 )11-2/h3-5,10-11H,9H2,1-2 H3; BSCVJYVFYUNMQC-UHFFFAOYSA-N |
CNc1ccc(cc1N)[S](=O)(=O)NC; CNc1ccc(cc1N )S(=O)(=O)NC |
3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide |
| 38139 | Q97 CHEMBL1091658 ZINC000049109511 |
2 | C24 H24 O3 | InChI=1S/C24H24O3/c1-3-23 (17-5-11-20(25)12-6-17)24 (18-7-13-21(26)14-8-18)19 -9-15-22(16-10-19)27-4-2/ h5-16,25-26H,3-4H2,1-2H3/ b24-23-; ARCUKWDDBMOVTN-VHXPQNKSSA-N |
CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3c cc(cc3)O; O(c1ccc(cc1)/C(c2ccc(O)cc2)=C( \c3ccc(O)cc3)CC)CC; CCOc1ccc(cc1)C(=C(/C C)c2ccc(O)cc2)/c3ccc(O)cc3; CCOc1ccc(cc1 )C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3; CCC(=C (c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O |
4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol |
| 38140 | Q98 | 1 | C17 H17 N5 O2 | InChI=1S/C17H17N5O2/c23-1 7-13-3-1-2-12(10-13)14-11 -20-22-7-4-15(21-16(14)22 )18-5-8-24-9-6-19-17/h1-4 ,7,10-11H,5-6,8-9H2,(H,18 ,21)(H,19,23); SOQJGMPMKVQEAL-UHFFFAOYSA-N |
O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c c-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3 |
11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one |
| 38141 | Q99 | 2 | C21 H18 Cl N3 O5 | InChI=1S/C21H18ClN3O5/c22 -12-7-13(9-14(8-12)30-20- 11-19(27)25-20)29-6-5-23- 21(28)16-10-18(26)24-17-4 -2-1-3-15(16)17/h1-4,7-10 ,20H,5-6,11H2,(H,23,28)(H ,24,26)(H,25,27)/t20-/m0/ s1; SNQHLYWSRJDLGK-FQEVSTJZSA-N |
c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc( c3)Cl)OC4CC(=O)N4; Clc1cc(OCCNC(=O)C2=CC (=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1; c1 ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3 )Cl)O[C@H]4CC(=O)N4; Clc1cc(OCCNC(=O)C2= CC(=O)Nc3ccccc23)cc(O[CH]4CC(=O)N4)c1; O =C1Nc2ccccc2C(=C1)C(=O)NCCOc1cc(Cl)cc(OC 2CC(=O)N2)c1 |
N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide |
| 38142 | Q9A CHEMBL3770033 ZINC000653715031 |
8 | C12 H16 N8 O2 S2 | InChI=1S/C12H16N8O2S2/c1- 6(21)13-9-16-17-11(23-9)1 5-8-3-4-20(5-8)12-19-18-1 0(24-12)14-7(2)22/h8H,3-5 H2,1-2H3,(H,15,17)(H,13,1 6,21)(H,14,18,22)/t8-/m0/ s1; YVDVVIJXVARLFM-QMMMGPOBSA-N |
CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn 3)nn1; CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC (C)=O)nn3)nn1; CC(=O)Nc1nnc(s1)N[C@H]2CC N(C2)c3nnc(s3)NC(=O)C; C2C(CN(c1nnc(NC(C )=O)s1)C2)Nc3nnc(NC(C)=O)s3; CC(=O)Nc1nn c(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C |
N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| 38143 | Q9B | 1 | C18 H19 N5 O | InChI=1S/C18H19N5O/c24-18 -14-6-4-5-13(11-14)15-12- 21-23-10-7-16(22-17(15)23 )19-8-2-1-3-9-20-18/h4-7, 10-12H,1-3,8-9H2,(H,19,22 )(H,20,24); FZYFWWFZJSULHK-UHFFFAOYSA-N |
O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c c-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3 |
8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one |
| 38144 | Q9C CHEMBL78630 ZINC000001532818 |
13 | C9 H21 N3 O | InChI=1S/C9H21N3O/c1-9(13 )12-8-3-2-6-11-7-4-5-10/h 11H,2-8,10H2,1H3,(H,12,13 ); FONIWJIDLJEJTL-UHFFFAOYSA-N |
CC(=O)NCCCCNCCCN; O=C(NCCCCNCCCN)C | N-{4-[(3-aminopropyl)amino]butyl}acetamide; N8-acetylspermidine |
| 38145 | Q9D | 1 | C18 H18 N2 O5 | InChI=1S/C18H18N2O5/c1-13 (21)17(11-15-8-5-9-16(10- 15)20(23)24)19-18(22)25-1 2-14-6-3-2-4-7-14/h2-10,1 7H,11-12H2,1H3,(H,19,22)/ t17-/m0/s1; XMNMBBOQTUQLRM-KRWDZBQOSA-N |
CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O )OCc2ccccc2; c1c(cc(cc1)CC(C(C)=O)NC(=O) OCc2ccccc2)[N+](=O)[O-]; CC(=O)C(Cc1cccc (c1)[N+](=O)[O-])NC(=O)OCc2ccccc2; CC(=O )[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc 2ccccc2; CC(=O)[C@H](Cc1cccc(c1)[N+]([O- ])=O)NC(=O)OCc2ccccc2 |
benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate |
| 38146 | Q9E CHEMBL4757224 |
1 | C23 H30 N4 O6 S | InChI=1S/C23H30N4O6S/c1-1 4(28)27-10-6-9-19(27)21(3 0)24-17-11-33-23(32)16-8- 5-4-7-15(16)12-34-13-18(2 5-20(17)29)22(31)26(2)3/h 4-5,7-8,17-19H,6,9-13H2,1 -3H3,(H,24,30)(H,25,29)/t 17-,18-,19+/m1/s1; URYMNBQTISFUDY-QRVBRYPASA-N |
CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC (=O)[CH]3CCCN3C(C)=O)C(=O)N1; CN(C)C(=O) [C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@ @H]3CCCN3C(C)=O)C(=O)N1; CC(=O)N1CCC[C@H ]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H]( NC2=O)C(=O)N(C)C; CC(=O)N1CCCC1C(=O)NC2C OC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C |
(5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide; (5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
| 38147 | Q9F | 1 | C25 H18 Cl N O5 S | InChI=1S/C25H18ClNO5S/c26 -20-10-6-18(7-11-20)19-14 -22(24(25(29)30)23(28)15- 19)27-33(31,32)21-12-8-17 (9-13-21)16-4-2-1-3-5-16/ h1-15,27-28H,(H,29,30); KWHDJLGHDADXTA-UHFFFAOYSA-N |
OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2) c3ccccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(c c2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)O)c4ccc(cc 4)Cl |
4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid |
| 38148 | Q9G CHEMBL1927262 ZINC000082153657 |
1 | C17 H17 F N4 | InChI=1S/C17H17FN4/c1-9-6 -7-10(18)8-13(9)15-12-5-3 -2-4-11(12)14-16(19)21-22 -17(14)20-15/h6-8H,2-5H2, 1H3,(H3,19,20,21,22); YPULTKAHHAYKOE-UHFFFAOYSA-N |
Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F; Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24 |
5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE |
| 38149 | Q9H | 1 | C25 H31 N11 O8 | InChI=1S/C25H31N11O8/c26- 3-4-28-21-15-22(31-9-30-2 1)35(10-33-15)24-18(40)17 (39)12(44-24)7-42-5-1-2-1 3-34-14-20(27)29-8-32-23( 14)36(13)25-19(41)16(38)1 1(6-37)43-25/h8-12,16-19, 24-25,37-41H,3-7,26H2,(H2 ,27,29,32)(H,28,30,31)/t1 1-,12-,16-,17-,18-,19-,24 -,25-/m1/s1; SCMIFBNZCXBOAA-AKONZDDMSA-N |
NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc 4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O )[C@H]6O)[C@@H](O)[C@H]3O; NCCNc1ncnc2n( cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[ CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O ; c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4 cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N; c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([ C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@ H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N |
(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| 38150 | Q9I ZINC000001678442 |
1 | C8 H10 Cl N O3 S | InChI=1S/C8H10ClNO3S/c1-1 0(13-2)14(11,12)8-5-3-7(9 )4-6-8/h3-6H,1-2H3; RVRVDFJSEKCDKN-UHFFFAOYSA-N |
CON(C)[S](=O)(=O)c1ccc(Cl)cc1; CN(OC)S(= O)(=O)c1ccc(cc1)Cl |
4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide |
| 38151 | Q9J CHEMBL4527824 |
2 | C17 H17 N5 O2 S | InChI=1S/C17H17N5O2S/c18- 16(24)14-15(9-1-2-13-11(5 -9)19-7-25-13)21-22-6-8-3 -10(12(23)4-8)20-17(14)22 /h1-2,5,7-8,10,12,20,23H, 3-4,6H2,(H2,18,24)/t8-,10 +,12+/m1/s1; IYLHBITVRJLWLH-QRTLGDNMSA-N |
NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1 c4ccc5scnc5c4; c1cc2c(cc1c3c(c4n(n3)C[C@ @H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2; NC (=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5 scnc5c4; c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C (C5)O)C(=O)N)ncs2; C5C4Cn3c(c(C(N)=O)c(c 2cc1c(scn1)cc2)n3)NC(C4)C5O |
(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide |
| 38152 | Q9K | 1 | C26 H34 N12 O7 | InChI=1S/C26H34N12O7/c27- 4-2-6-36(7-12-17(40)19(42 )25(44-12)37-11-34-15-21( 28)30-9-32-23(15)37)5-1-3 -14-35-16-22(29)31-10-33- 24(16)38(14)26-20(43)18(4 1)13(8-39)45-26/h9-13,17- 20,25-26,39-43H,2,4-8,27H 2,(H2,28,30,32)(H2,29,31, 33)/t12-,13-,17-,18-,19-, 20-,25-,26-/m1/s1; WXECJKFATFMCJP-DQSURDJZSA-N |
NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO) [CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O) n5cnc6c(N)ncnc56; NCCCN(CC#Cc1nc2c(N)ncn c2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[ C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)n cnc56; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C @@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4 [C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O) O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC N)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N) O)O)N |
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol |
| 38153 | Q9L | 1 | C25 H18 Cl N O4 S | InChI=1S/C25H18ClNO4S/c26 -21-11-6-19(7-12-21)20-10 -15-23(25(28)29)24(16-20) 27-32(30,31)22-13-8-18(9- 14-22)17-4-2-1-3-5-17/h1- 16,27H,(H,28,29); QVCMKVFCMWPIHK-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c cccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2) S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4)Cl |
4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid |
| 38154 | Q9M CHEMBL3769936 ZINC000653714956 |
2 | C23 H21 N7 O3 S2 | InChI=1S/C23H21N7O3S2/c31 -18(11-15-7-3-1-4-8-15)24 -20-26-28-22(34-20)30-13- 17(14-30)33-23-29-27-21(3 5-23)25-19(32)12-16-9-5-2 -6-10-16/h1-10,17H,11-14H 2,(H,24,26,31)(H,25,27,32 ); GBCGCMNKHTXFKN-UHFFFAOYSA-N |
c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc (s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)Nc2sc (OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2; C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc (NC(=O)Cc4ccccc4)s5 |
2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide |
| 38155 | Q9N | 1 | C27 H34 N12 O8 | InChI=1S/C27H34N12O8/c28- 5-1-4-15(40)31-7-12-18(41 )21(44)27(46-12)39-14(37- 17-23(30)33-10-35-25(17)3 9)3-2-6-45-8-13-19(42)20( 43)26(47-13)38-11-36-16-2 2(29)32-9-34-24(16)38/h9- 13,18-21,26-27,41-44H,1,4 -8,28H2,(H,31,40)(H2,29,3 2,34)(H2,30,33,35)/t12-,1 3-,18-,19-,20-,21-,26-,27 -/m1/s1; FSTDOBBDPHECFF-GMIOVBLFSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5 c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O) O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@ H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C @@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O )O)N; NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C @@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C @H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; N CCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(n c3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH ]4O)n5cnc6c(N)ncnc56 |
~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide |
| 38156 | Q9O CHEMBL1625931 ZINC000000347485 |
1 | C15 H17 N O2 S | InChI=1S/C15H17NO2S/c1-16 (2)10-11-5-3-4-6-14(11)19 -15-8-7-12(17)9-13(15)18/ h3-9,17-18H,10H2,1-2H3; XGVORBBXGSPMOG-UHFFFAOYSA-N |
CN(C)Cc1ccccc1Sc2ccc(cc2O)O; CN(C)Cc1ccc cc1Sc2ccc(O)cc2O |
4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol |
| 38157 | Q9P CHEMBL2289491 ZINC000095485879 |
1 | C12 H9 Cl N4 O | InChI=1S/C12H9ClN4O/c13-1 0-9(6-8-4-2-1-3-5-8)11(18 )17-12(16-10)14-7-15-17/h 1-5,7,18H,6H2; AFMPXANNRQOFLA-UHFFFAOYSA-N |
Oc1n2ncnc2nc(Cl)c1Cc3ccccc3; c1ccc(cc1)C c2c(nc3ncnn3c2O)Cl |
Azolopyrimidine |
| 38158 | Q9Q | 9 | C24 H37 N3 O9 S | InChI=1S/C24H37N3O9S/c1-1 7-21(29)22(30)23(31)24(36 -17)37-16-18-2-4-20(5-3-1 8)35-15-19-14-27(26-25-19 )6-8-32-10-12-34-13-11-33 -9-7-28/h2-5,14,17,21-24, 28-31H,6-13,15-16H2,1H3/t 17-,21+,22+,23-,24-/m0/s1; YKPIHJOKBVPCNG-BQEPTVRSSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2 ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O; C [CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)n n3)cc2)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C @@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2 )[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O 1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O) O)O |
4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside; (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol |
| 38159 | Q9R | 2 | C25 H17 Cl F N O5 S | InChI=1S/C25H17ClFNO5S/c2 6-21-13-17(8-11-22(21)27) 18-12-20(25(30)31)24(29)2 3(14-18)28-34(32,33)19-9- 6-16(7-10-19)15-4-2-1-3-5 -15/h1-14,28-29H,(H,30,31 ); RNWNKFVHTIUWBB-UHFFFAOYSA-N |
OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc ccc3)c1O)c4ccc(F)c(Cl)c4; c1ccc(cc1)c2cc c(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc (c(c4)Cl)F |
5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid |
| 38160 | Q9S | 4 | C9 H13 N7 O S2 | InChI=1S/C9H13N7OS2/c10-6 -12-14-8(18-6)16-3-1-5(2- 4-16)17-9-15-13-7(11)19-9 /h5H,1-4H2,(H2,10,12)(H2, 11,13); RUDRLRZJXZZCQT-UHFFFAOYSA-N |
C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N; Nc3nnc( OC1CCN(CC1)c2nnc(N)s2)s3; Nc1sc(OC2CCN(C C2)c3sc(N)nn3)nn1 |
5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine |
| 38161 | Q9T ZINC000012428294 |
1 | C10 H4 Br2 F3 N O2 | InChI=1S/C10H4Br2F3NO2/c1 1-4-1-5(9(17)6(12)2-4)7-3 -8(16-18-7)10(13,14)15/h1 -3,17H; UPPPIWMLZRPTQQ-UHFFFAOYSA-N |
Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F; c1c( cc(c(c1c2cc(no2)C(F)(F)F)O)Br)Br |
2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol |
| 38162 | Q9U CHEMBL5207551 |
2 | C15 H19 N5 O S | InChI=1S/C15H19N5OS/c1-7- 11-8(4-15(2,3)5-10(11)21) 12(18-7)9-6-22-14(19-9)20 -13(16)17/h6,18H,4-5H2,1- 3H3,(H4,16,17,19,20); DRJITSMHAYLRJA-UHFFFAOYSA-N |
Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O )(C)C; Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3cs c(N=C(N)N)n3 |
2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine |
| 38163 | Q9V CHEMBL3771046 ZINC000653694236 |
2 | C13 H17 N7 O3 S2 | InChI=1S/C13H17N7O3S2/c1- 7(21)14-10-16-18-12(24-10 )20-5-3-9(4-6-20)23-13-19 -17-11(25-13)15-8(2)22/h9 H,3-6H2,1-2H3,(H,14,16,21 )(H,15,17,22); UTGXSPFIBVKMDL-UHFFFAOYSA-N |
CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(= O)C; C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc( NC(C)=O)s3; CC(=O)Nc1sc(OC2CCN(CC2)c3sc( NC(C)=O)nn3)nn1 |
N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide |
| 38164 | Q9W CHEMBL2113406 |
3 | C20 H25 N5 O4 | InChI=1S/C20H25N5O4/c26-1 0-14-16(27)17(28)20(29-14 )25-12-24-15-18(22-11-23- 19(15)25)21-9-5-4-8-13-6- 2-1-3-7-13/h1-3,6-7,11-12 ,14,16-17,20,26-28H,4-5,8 -10H2,(H,21,22,23)/t14-,1 6-,17-,20-/m1/s1; QNQVVNSRYWTXJV-WVSUBDOOSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c( NCCCCc4ccccc4)ncnc23; c1ccc(cc1)CCCCNc2c 3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; c1ccc(c c1)CCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C @@H]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCC CCc4ccccc4)ncnc32)C(O)C1O; OC[CH]1O[CH]( [CH](O)[CH]1O)n2cnc3c(NCCCCc4ccccc4)ncnc 23 |
N-(4-phenylbutyl)adenosine |
| 38165 | Q9X ZINC000023763090 |
1 | C17 H19 Br N6 S | InChI=1S/C17H19BrN6S/c1-1 1-3-5-12(6-4-11)20-17-22- 15(21-16(19)23-17)10-24(2 )9-13-7-8-14(18)25-13/h3- 8H,9-10H2,1-2H3,(H3,19,20 ,21,22,23); SDRWRCFYVVTRSA-UHFFFAOYSA-N |
Cc1ccc(cc1)Nc2nc(nc(n2)N)CN(C)Cc3ccc(s3) Br; CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C) cc3)n2 |
6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine |
| 38166 | Q9Y | 1 | C9 H16 N4 O2 | InChI=1S/C9H16N4O2/c1-6(2 )4-5-13-7(8(14)10-3)9(15) 11-12-13/h6,15H,4-5H2,1-3 H3,(H,10,14); DKBFJEZTUMLWCW-UHFFFAOYSA-N |
CNC(=O)c1n(CCC(C)C)nnc1O; CC(C)CCn1c(c(n n1)O)C(=O)NC |
~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide |
| 38167 | Q9Z CHEMBL4081301 |
1 | C7 H13 N3 O | InChI=1S/C7H13N3O/c1-6(2) 3-4-10-5-7(11)8-9-10/h6H, 3-5H2,1-2H3; NRFSJPLMHMLGTM-UHFFFAOYSA-N |
CC(C)CCN1CC(=O)N=N1 | 3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one |
| 38168 | QA0 | 2 | C26 H18 Cl N O6 S | InChI=1S/C26H18ClNO6S/c27 -20-10-6-18(7-11-20)19-14 -22(25(29)30)24(26(31)32) 23(15-19)28-35(33,34)21-1 2-8-17(9-13-21)16-4-2-1-3 -5-16/h1-15,28H,(H,29,30) (H,31,32); YTJHZNUCWYZRPQ-UHFFFAOYSA-N |
OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc ccc3)c1C(O)=O)c4ccc(Cl)cc4; c1ccc(cc1)c2 ccc(cc2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)C(=O) O)c4ccc(cc4)Cl |
5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid |
| 38169 | QA1 CHEMBL1479 DB01406 ZINC000003881958 |
1 | C22 H27 N O2 | InChI=1S/C22H27NO2/c1-4-2 2(24)10-8-18-16-6-5-15-11 -19-14(13-23-25-19)12-20( 15,2)17(16)7-9-21(18,22)3 /h1,11,13,16-18,24H,5-10, 12H2,2-3H3/t16-,17+,18+,2 0+,21+,22+/m1/s1; POZRVZJJTULAOH-LHZXLZLDSA-N |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C) O)CCC4=Cc5c(cno5)C[C@]34C; C[C]12Cc3cnoc 3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O) C#C; C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2 CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C; CC12CCC 3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C; C2 1C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4) onc5)C)C |
Danazol; (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol |
| 38170 | QA2 CHEMBL1256714 ZINC000008660412 |
3 | C18 H22 N6 O4 | InChI=1S/C18H22N6O4/c19-1 1-3-1-10(2-4-11)5-6-20-16 -13-17(22-8-21-16)24(9-23 -13)18-15(27)14(26)12(7-2 5)28-18/h1-4,8-9,12,14-15 ,18,25-27H,5-7,19H2,(H,20 ,21,22)/t12-,14-,15-,18-/ m1/s1; XTPOZVLRZZIEBW-SCFUHWHPSA-N |
Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](C O)[C@@H](O)[C@H]4O)cc1; Nc1ccc(cc1)CCNc1 ncnc2c1ncn2C1OC(CO)C(O)C1O; Nc1ccc(CCNc2 ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O )cc1; c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H] 4[C@@H]([C@@H]([C@H](O4)CO)O)O)N; c1cc(c cc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O )N |
N-[2-(4-aminophenyl)ethyl]adenosine |
| 38171 | QA3 | 1 | C25 H18 Cl N O5 S | InChI=1S/C25H18ClNO5S/c26 -19-9-13-21(24(28)15-19)1 8-8-12-22(25(29)30)23(14- 18)27-33(31,32)20-10-6-17 (7-11-20)16-4-2-1-3-5-16/ h1-15,27-28H,(H,29,30); FXWQMXHEUOMIKE-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c cccc3)c4ccc(Cl)cc4O; c1ccc(cc1)c2ccc(cc2 )S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4O)Cl |
4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid |
| 38172 | QA4 CHEMBL3769897 ZINC000653697664 |
8 | C19 H25 N7 O3 S2 | InChI=1S/C19H25N7O3S2/c27 -14(9-11-1-2-11)20-16-22- 24-18(30-16)26-7-5-13(6-8 -26)29-19-25-23-17(31-19) 21-15(28)10-12-3-4-12/h11 -13H,1-10H2,(H,20,22,27)( H,21,23,28); JHCGNAVCXZTYNC-UHFFFAOYSA-N |
C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4 )NC(=O)CC5CC5; N(C(CC1CC1)=O)c5nnc(OC4CC N(c2sc(nn2)NC(CC3CC3)=O)CC4)s5; O=C(CC1C C1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn 4)nn2 |
2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| 38173 | QA5 CHEMBL5175841 |
1 | C16 H23 N5 O S | InChI=1S/C16H23N5OS/c1-8( 2)5-6-11-13(10(4)22)9(3)1 9-14(11)12-7-23-16(20-12) 21-15(17)18/h7-8,19H,5-6H 2,1-4H3,(H4,17,18,20,21); YZWJPMSKJVDNPW-UHFFFAOYSA-N |
Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C) C(=O)C; CC(C)CCc1c([nH]c(C)c1C(C)=O)c2cs c(N=C(N)N)n2 |
2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine |
| 38174 | QA6 CHEMBL5414547 |
3 | C19 H23 N5 O5 | InChI=1S/C19H23N5O5/c25-8 -13-15(27)16(28)19(29-13) 24-10-23-14-17(21-9-22-18 (14)24)20-7-1-2-11-3-5-12 (26)6-4-11/h3-6,9-10,13,1 5-16,19,25-28H,1-2,7-8H2, (H,20,21,22)/t13-,15-,16- ,19-/m1/s1; UNEQRQPOYXLYJS-NVQRDWNXSA-N |
c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@ H]([C@@H]([C@H](O4)CO)O)O)O; c1cc(ccc1CC CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O; Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O) C1O; OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c( NCCCc4ccc(O)cc4)ncnc23; OC[C@H]1O[C@H]([ C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccc(O)cc4) ncnc23 |
N-[3-(4-hydroxyphenyl)propyl]adenosine |
| 38175 | QA7 | 3 | C16 H22 N5 O9 P | InChI=1S/C16H22N5O9P/c1-7 (2)3-8(22)16(25)30-31(26, 27)28-4-9-11(23)12(24)15( 29-9)21-6-20-10-13(17)18- 5-19-14(10)21/h5-7,9,11-1 2,15,23-24H,3-4H2,1-2H3,( H,26,27)(H2,17,18,19)/t9- ,11-,12-,15-/m1/s1; QRKXCZFTEMACEI-SDBHATRESA-N |
CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CC(C )CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3 c2ncnc3N)O)O; CC(C)CC(=O)C(=O)O[P](O)(=O )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c (N)ncnc23; CC(C)CC(C(=O)OP(OCC1OC(C(C1O) O)n3cnc2c(N)ncnc23)(=O)O)=O; CC(C)CC(=O) C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH] 1O)n2cnc3c(N)ncnc23 |
5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine |
| 38176 | QA8 | 1 | C7 H10 O5 | InChI=1S/C7H10O5/c1-2-4(3 -5(8)9)6(10)7(11)12/h4H,2 -3H2,1H3,(H,8,9)(H,11,12) /t4-/m1/s1; SWPMNQDYIMXOTM-SCSAIBSYSA-N |
CC[C@H](CC(=O)O)C(=O)C(=O)O; CC[C@H](CC( O)=O)C(=O)C(O)=O; CCC(CC(=O)O)C(=O)C(=O) O; CC[CH](CC(O)=O)C(=O)C(O)=O |
(3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid; 3-ethyl-2-oxoglutarate |
| 38177 | QA9 CHEMBL338802 DB13726 ZINC000003873927 |
1 | C7 H10 N4 O2 S | InChI=1S/C7H10N4O2S/c8-5- 1-3-6(4-2-5)14(12,13)11-7 (9)10/h1-4H,8H2,(H4,9,10, 11); BRBKOPJOKNSWSG-UHFFFAOYSA-N |
c1cc(ccc1N)S(=O)(=O)NC(=N)N; NC(=N)N[S]( =O)(=O)c1ccc(N)cc1; [H]/N=C(/N)\NS(=O)(= O)c1ccc(cc1)N |
1-(4-aminophenyl)sulfonylguanidine |
| 38178 | QAA CHEMBL3770102 ZINC000653697080 |
4 | C29 H29 N7 O3 | InChI=1S/C29H29N7O3/c37-2 7(19-21-7-3-1-4-8-21)30-2 4-11-13-26(34-32-24)36-17 -15-23(16-18-36)39-29-14- 12-25(33-35-29)31-28(38)2 0-22-9-5-2-6-10-22/h1-14, 23H,15-20H2,(H,30,32,37)( H,31,33,38); IDGBGPKCEIHLHR-UHFFFAOYSA-N |
c1ccc(cc1)CC(=O)Nc2ccc(nn2)N3CCC(CC3)Oc4 ccc(nn4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)N c2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)n n4)nn2; c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN( c3nnc(cc3)NC(=O)Cc4ccccc4)CC5 |
2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide |
| 38179 | QAB ZINC000004713681 |
0 | C9 H11 N O2 S | InChI=1S/C9H11NO2S/c10-8- 7(9(11)12)5-3-1-2-4-6(5)1 3-8/h1-4,10H2,(H,11,12); WYOLDVOOOYZSJM-UHFFFAOYSA-N |
Nc1sc2CCCCc2c1C(O)=O; O=C(O)c1c2c(sc1N)C CCC2; C1CCc2c(c(c(s2)N)C(=O)O)C1 |
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid |
| 38180 | QAC ZINC000006550211 |
0 | C11 H13 N O4 | InChI=1S/C11H13NO4/c13-7- 8-1-3-9(4-2-8)11(16)12-6- 5-10(14)15/h1-4,13H,5-7H2 ,(H,12,16)(H,14,15); CXBCVBTXSPPVAG-UHFFFAOYSA-N |
O=C(O)CCNC(=O)c1ccc(cc1)CO; OCc1ccc(cc1) C(=O)NCCC(O)=O; c1cc(ccc1CO)C(=O)NCCC(=O )O |
N-[4-(hydroxymethyl)benzoyl]-beta-alanine |
| 38181 | QAD CHEMBL4434776 |
1 | C14 H14 O5 S | InChI=1S/C14H14O5S/c1-18- 10-5-8-6-13(9(15)3-4-14(1 6)17)20-12(8)7-11(10)19-2 /h5-7H,3-4H2,1-2H3,(H,16, 17); APCLRHPWFCQIMG-UHFFFAOYSA-N |
O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O; COc1 cc2sc(cc2cc1OC)C(=O)CCC(O)=O; COc1cc2cc( sc2cc1OC)C(=O)CCC(=O)O |
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid |
| 38182 | QAE CHEMBL4781644 |
1 | C17 H18 Cl N3 O S | InChI=1S/C17H18ClN3OS/c1- 2-3-4-5-16-20-13(10-23-16 )9-21-11-19-15-7-6-12(18) 8-14(15)17(21)22/h6-8,10- 11H,2-5,9H2,1H3; NHLFNYUFUYOOKX-UHFFFAOYSA-N |
CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; CC CCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 |
6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
| 38183 | QAF | 2 | C13 H16 N O6 P2 | InChI=1S/C13H19NO6P2/c1-2 -3-4-5-7-12-8-6-9-14(10-1 2)11-13(21(15,16)17)22(18 ,19)20/h6,8-10,13H,2-4,11 H2,1H3,(H3-,15,16,17,18,1 9,20)/p-3; SRPWAHINDKLPAE-UHFFFAOYSA-K |
CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P ]([O-])([O-])=O)c1; CCCCC#Cc1ccc[n+](c1) CC(P(=O)([O-])[O-])P(=O)([O-])[O-]; [O-] P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc( C#CCCCC)c1 |
{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate) |
| 38184 | QAG CHEMBL4442726 |
1 | C24 H16 F N5 O S | InChI=1S/C24H16FN5OS/c1-1 4-10-16(4-3-8-26)11-15(2) 21(14)31-23-22-20(7-9-32- 22)29-24(30-23)28-18-6-5- 17(13-27)19(25)12-18/h3-7 ,9-12H,1-2H3,(H,28,29,30) /b4-3+; WJBQILBCHRFMQR-ONEGZZNKSA-N |
Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4 )F)C#N)C)/C=C/C#N; N#CC=[C@H]c4cc(C)c(Oc 2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C; Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c (F)c3)nc4ccsc24; Cc1cc(C=CC#N)cc(C)c1Oc2 nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24; Cc1cc(cc (c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C )C=CC#N |
4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile |
| 38185 | QAH | 0 | C11 H19 N O10 S | InChI=1S/C11H19NO10S/c1-2 -6(14)5(12)4-20-11-9(16)1 0(22-23(17,18)19)8(15)7(3 -13)21-11/h2,6-16H,1,3-4H 2,(H,17,18,19)/b12-5+/t6- ,7+,8-,9+,10-,11+/m0/s1; OTPRLWJUPDYVQM-UZPCDFMBSA-N |
[H]/N=C(\CO[C@H]1[C@@H]([C@H]([C@H]([C@H ](O1)CO)O)OS(=O)(=O)O)O)/[C@H](C=C)O; OC [C@H]1O[C@@H](OCC(=N)[C@@H](O)C=C)[C@H]( O)[C@@H](O[S](O)(=O)=O)[C@H]1O; C=CC(C(= N)COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)O; O C[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH ](O[S](O)(=O)=O)[CH]1O |
[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate |
| 38186 | QAI | 1 | C23 H16 Cl N O4 S2 | InChI=1S/C23H16ClNO4S2/c2 4-18-10-6-17(7-11-18)21-1 4-20(22(30-21)23(26)27)25 -31(28,29)19-12-8-16(9-13 -19)15-4-2-1-3-5-15/h1-14 ,25H,(H,26,27); SMUIBJWACXFLOC-UHFFFAOYSA-N |
OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3cc ccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2)S (=O)(=O)Nc3cc(sc3C(=O)O)c4ccc(cc4)Cl |
5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid |
| 38187 | QAJ | 4 | C23 H24 N10 O2 S2 | InChI=1S/C23H24N10O2S2/c3 4-18(11-15-3-1-7-24-13-15 )27-21-30-29-20(36-21)26- 17-5-9-33(10-6-17)23-32-3 1-22(37-23)28-19(35)12-16 -4-2-8-25-14-16/h1-4,7-8, 13-14,17H,5-6,9-12H2,(H,2 6,29)(H,27,30,34)(H,28,31 ,35); UQDLJRCGWUXXGY-UHFFFAOYSA-N |
c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4n nc(s4)NC(=O)Cc5cccnc5; O=C(Cc1cccnc1)Nc2 sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)n n2; N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3 )c4sc(nn4)NC(=O)Cc5cccnc5 |
2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide |
| 38188 | QAK | 3 | C40 H78 O | InChI=1S/C40H78O/c1-33(2) 19-13-22-36(5)25-16-28-37 (6)26-14-23-34(3)20-11-12 -21-35(4)24-15-27-38(7)29 -17-30-39(8)31-18-32-40(9 ,10)41/h13,16,22,28,33-39 ,41H,11-12,14-15,17-21,23 -27,29-32H2,1-10H3/b22-13 +,28-16+/t34-,35-,36-,37+ ,38+,39-/m1/s1; NKXXNXZGYNRQNV-BTRAWPHCSA-N |
CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCC C[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O; C[C@H](CCCC[C@@H](C)CCC[C@H](C)/C=C/C[C @H](C)/C=C/CC(C)C)CCC[C@H](C)CCC[C@@H](C )CCCC(C)(C)O; CC(C)CC=CC(C)CC=CC(C)CCCC( C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O; CC( C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H] (C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C CCC(C)(C)O |
(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol |
| 38189 | QAM CHEMBL3769551 ZINC000653702271 |
4 | C17 H19 N7 O2 S2 | InChI=1S/C17H19N7O2S2/c18 -14-20-22-16(27-14)24-8-6 -12(7-9-24)26-17-23-21-15 (28-17)19-13(25)10-11-4-2 -1-3-5-11/h1-5,12H,6-10H2 ,(H2,18,20)(H,19,21,25); KOUAUIYDHAPKFX-UHFFFAOYSA-N |
Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc 4)nn3; c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN( CC3)c4nnc(s4)N; N(c3sc(OC1CCN(CC1)c2sc(N )nn2)nn3)C(Cc4ccccc4)=O |
N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide |
| 38190 | QAN CHEMBL4648362 |
1 | C26 H33 N5 O3 | InChI=1S/C26H33N5O3/c1-16 -13-18-19(22-9-6-12-34-22 )14-27-24(23(18)30-25(16) 32)29-21-10-11-31(2)15-20 (21)26(33)28-17-7-4-3-5-8 -17/h6,9,12-14,17,20-21H, 3-5,7-8,10-11,15H2,1-2H3, (H,27,29)(H,28,33)(H,30,3 2)/t20-,21-/m1/s1; NDEORODKVUYMFQ-NHCUHLMSSA-N |
CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3 C(=O)NC4CCCCC4)C)c5ccco5; CC1=Cc2c(cnc(c 2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco 5; CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O )Nc24)[CH](C1)C(=O)NC5CCCCC5; CN1CC[C@@H ](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H ](C1)C(=O)NC5CCCCC5 |
(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide |
| 38191 | QAO | 1 | C23 H19 Cl2 F6 N3 O2 S | InChI=1S/C23H19Cl2F6N3O2S /c24-21(25)23(36)34(18-6- 8-19(9-7-18)37(27,28,29,3 0)31)20(16-4-2-11-32-14-1 6)22(35)33-12-10-15-3-1-5 -17(26)13-15/h1-9,11,13-1 4,20-21H,10,12H2,(H,33,35 )/t20-/m1/s1; QPUDXWFOZNQTRA-HXUWFJFHSA-N |
FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C (c1cccnc1)C(=O)NCCc1cccc(F)c1; c1cc(cc(c 1)F)CCNC(=O)C(c2cccnc2)N(c3ccc(cc3)S(F)( F)(F)(F)F)C(=O)C(Cl)Cl; c1cc(cc(c1)F)CCN C(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)S(F)(F) (F)(F)F)C(=O)C(Cl)Cl; Fc1cccc(CCNC(=O)[C H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F) (F)F)c3cccnc3)c1; Fc1cccc(CCNC(=O)[C@H]( N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F) F)c3cccnc3)c1 |
2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide |
| 38192 | QAP CHEMBL319244 ZINC000000001083 |
8 | C17 H16 O4 | InChI=1S/C17H16O4/c18-15- 8-6-14(12-16(15)19)7-9-17 (20)21-11-10-13-4-2-1-3-5 -13/h1-9,12,18-19H,10-11H 2/b9-7+; SWUARLUWKZWEBQ-VQHVLOKHSA-N |
Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O; c1ccc(c c1)CCOC(=O)C=Cc2ccc(c(c2)O)O; c1ccc(cc1) CCOC(=O)/C=C/c2ccc(c(c2)O)O; Oc1ccc(\C=C \C(=O)OCCc2ccccc2)cc1O; O=C(OCCc1ccccc1) \C=C\c2cc(O)c(O)cc2 |
2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| 38193 | QAQ CHEMBL1615182 ZINC000064744186 |
1 | C18 H14 N8 O | InChI=1S/C18H14N8O/c19-8- 9-20-16-21-11-22-17(25-16 )26-15-7-2-1-6-14(15)24-1 8(26)23-12-4-3-5-13(27)10 -12/h1-7,10-11,27H,9H2,(H ,23,24)(H,20,21,22,25); FEBJYEFFVIDUNF-UHFFFAOYSA-N |
Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1 ; c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4ccc c(c4)O; N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2c ccc(O)c2 |
[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile; 2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile |
| 38194 | QAR CHEMBL1615183 ZINC000064744190 |
1 | C14 H13 N9 | InChI=1S/C14H13N9/c1-8-17 -12(15)21-13(18-8)23-10-5 -3-2-4-9(10)19-14(23)20-1 1-6-7-16-22-11/h2-7H,1H3, (H2,15,17,18,21)(H2,16,19 ,20,22); DMMFPXAFVNDPCA-UHFFFAOYSA-N |
Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N; Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24 ; n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C |
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine; 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine |
| 38195 | QAS | 1 | C7 H5 N O4 S | InChI=1S/C7H5NO4S/c9-6(10 )3-1-2-4(13)8-5(3)7(11)12 /h1-2H,(H,8,13)(H,9,10)(H ,11,12); BQRFMKROEPDXOO-UHFFFAOYSA-N |
OC(=O)c1ccc(S)nc1C(O)=O; c1cc(nc(c1C(=O) O)C(=O)O)S |
6-mercaptopyridine-2,3-dicarboxylic acid |
| 38196 | QAT | 1 | C7 H5 N O4 S | InChI=1S/C7H5NO4S/c9-6(10 )4-1-3(13)2-8-5(4)7(11)12 /h2H,1H2,(H,9,10)(H,11,12 ); XCYZNZIVHOIFRT-UHFFFAOYSA-N |
C1C(=S)C=NC(=C1C(=O)O)C(=O)O; OC(=O)C1=C (N=CC(=S)C1)C(O)=O |
5-mercaptopyridine-2,3-dicarboxylic acid |
| 38197 | QAU ZINC000032296855 |
3 | C6 H7 N O3 S | InChI=1S/C6H7NO3S/c7-11(9 ,10)6-3-1-2-5(8)4-6/h1-4, 8H,(H2,7,9,10); OQPPWRYNXRWUAQ-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)N)O; N[S](=O)(=O)c1c ccc(O)c1 |
3-oxidanylbenzenesulfonamide |
| 38198 | QAV CHEMBL5433917 |
1 | C29 H28 O8 S2 | InChI=1S/C29H28O8S2/c1-36 -22-14-24-18(12-26(38-24) 20(30)6-8-28(32)33)10-16( 22)4-3-5-17-11-19-13-27(2 1(31)7-9-29(34)35)39-25(1 9)15-23(17)37-2/h10-15H,3 -9H2,1-2H3,(H,32,33)(H,34 ,35); SSYYPCWAUQMVJQ-UHFFFAOYSA-N |
OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc( sc3cc4OC)C(CCC(O)=O)=O)=O; COc1cc2c(cc1C CCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C (=O)CCC(=O)O; COc1cc2sc(cc2cc1CCCc3cc4cc (sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O |
4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid) |
| 38199 | QAX | 0 | C17 H23 N3 O3 | InChI=1S/C17H23N3O3/c1-22 -15-10-13-14(18-12-19-17( 13)21)11-16(15)23-9-5-8-2 0-6-3-2-4-7-20/h10-12H,2- 9H2,1H3,(H,18,19,21); DMNQXENATQIQBJ-UHFFFAOYSA-N |
Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21; COc1c c2c(O)ncnc2cc1OCCCN3CCCCC3; COc1cc2c(cc1 OCCCN3CCCCC3)ncnc2O |
6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol |
| 38200 | QAY ZINC000263621287 |
1 | C12 H12 N6 O | InChI=1S/C12H12N6O/c13-3- 1-8-5-17-18(6-8)11-10-9(2 -4-14-11)12(19)16-7-15-10 /h2,4-7H,1,3,13H2,(H,15,1 6,19); YNSLRVQPGFUMPO-UHFFFAOYSA-N |
c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN; NCCc1 cnn(c1)c2nccc3C(=O)NC=Nc23 |
8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one |