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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 41401 |  W55 ZINC000000158998 |
1 | C10 H8 O3 | InChI=1S/C10H8O3/c11-10(1 2)8-5-7-3-1-2-4-9(7)13-6- 8/h1-5H,6H2,(H,11,12); DEBZQUFVQZPPLC-UHFFFAOYSA-N |
OC(=O)C1=Cc2ccccc2OC1; c1ccc2c(c1)C=C(CO 2)C(=O)O; O=C(O)C1=Cc2ccccc2OC1 |
2H-1-benzopyran-3-carboxylic acid |
| 41402 |  W56 CHEMBL165024 DB08724 ZINC000001530456 |
1 | C19 H24 N2 O3 | InChI=1S/C19H24N2O3/c1-14 -12-18(24-21-14)6-4-3-5-1 1-22-17-9-7-16(8-10-17)19 -20-15(2)13-23-19/h7-10,1 2,15H,3-6,11,13H2,1-2H3/t 15-/m0/s1; UXIYKMARWUSIKU-HNNXBMFYSA-N |
N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3; C c1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C ; Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C; C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc 2; C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3 )cc2 |
5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE; COMPOUND V(S) |
| 41403 |  W57 |
1 | C10 H10 N6 O2 | InChI=1S/C10H10N6O2/c1-17 -7-2-6(18-15-7)3-16-5-14- 9(11)8-10(16)13-4-12-8/h2 ,4-5H,3,11H2,1H3; QLMLRFCQHHBNLC-UHFFFAOYSA-N |
COc1cc(on1)Cn2cnc(c-3ncnc23)N; COc1cc(Cn 2cnc(N)c3ncnc23)on1; c3(CN2C=NC(=C1N=CN= C12)N)onc(c3)OC |
3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine |
| 41404 |  W58 |
1 | C13 H15 N | InChI=1S/C13H15N/c1-2-13( 9-14-7-1)12-6-4-10-3-5-11 (10)8-12/h2,4,6,8,14H,1,3 ,5,7,9H2; MOJPEWKNYNURQQ-UHFFFAOYSA-N |
C1CC=C(CN1)c2ccc3CCc3c2; c1cc2c(cc1C3=CC CNC3)CC2 |
5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine |
| 41405 |  W59 CHEMBL24787 DB08725 |
1 | C22 H30 N2 O3 | InChI=1S/C22H30N2O3/c1-3- 19-16-26-22(23-19)18-10-1 2-20(13-11-18)25-14-8-6-4 -5-7-9-21-15-17(2)24-27-2 1/h10-13,15,19H,3-9,14,16 H2,1-2H3/t19-/m0/s1; PZDSRPCFNWOUFP-IBGZPJMESA-N |
CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(n o3)C; CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc (no3)C; CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3o nc(C)c3)cc2; CC[C@H]1COC(=N1)c2ccc(OCCCC CCCc3onc(C)c3)cc2; N1=C(OCC1CC)c3ccc(OCC CCCCCc2onc(c2)C)cc3 |
5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND III(S) |
| 41406 |  W5A |
1 | C10 H10 N6 S | InChI=1S/C10H10N6S/c1-6-1 5-7(3-17-6)2-16-5-14-9(11 )8-10(16)13-4-12-8/h3-5H, 2,11H2,1H3; RQKKPLMKELKMJU-UHFFFAOYSA-N |
Cc1nc(cs1)Cn2cnc(c-3ncnc23)N; Cc1scc(Cn2 cnc(N)c3ncnc23)n1; c1(csc(n1)C)CN2C=3C(= C(N)N=C2)N=CN=3 |
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine |
| 41407 |  W5B |
2 | C12 H10 O | InChI=1S/C12H10O/c13-12-8 -4-7-11(9-12)10-5-2-1-3-6 -10/h1-9,13H; UBXYXCRCOKCZIT-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2)O; Oc1cccc(c1)c2cccc c2 |
3-phenylphenol |
| 41408 |  W5C ZINC000000273623 |
1 | C11 H11 N3 O S | InChI=1S/C11H11N3OS/c1-14 -8-12-13-11(14)16-7-10(15 )9-5-3-2-4-6-9/h2-6,8H,7H 2,1H3; MQPQQMUJJODTTJ-UHFFFAOYSA-N |
Cn1cnnc1SCC(=O)c2ccccc2; Cn1cnnc1SCC(=O) c1ccccc1 |
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
| 41409 |  W5D |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-2-6 -17(7-9-18-8-3-1)13-11-4- 5-14-12(11)15-10-16-13/h4 -5,10H,1-3,6-9H2,(H,14,15 ,16); UZDOXWRWKJXTPZ-UHFFFAOYSA-N |
c1c[nH]c2c1c(ncn2)N3CCCCCOCC3; c2(c1ccnc 1ncn2)N3CCOCCCCC3; C1CCOCCN(CC1)c2ncnc3[ nH]ccc23 |
4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine |
| 41410 |  W5E |
2 | C22 H15 N O6 | InChI=1S/C22H15NO6/c24-15 -3-1-2-12(8-15)13-4-6-18- 16(9-13)17(21(27)22(28)29 )11-23(18)14-5-7-19(25)20 (26)10-14/h1-11,24-26H,(H ,28,29); YLJSVPRLLLDXAV-UHFFFAOYSA-N |
c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4) O)O)C(=O)C(=O)O; Oc1cccc(c1)c2ccc3n(cc(C (=O)C(O)=O)c3c2)c4ccc(O)c(O)c4 |
2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
| 41411 |  W5F |
1 | C24 H24 F N O3 | InChI=1S/C24H24FNO3/c1-26 (17-24(27)28)16-15-23(20- 7-11-21(25)12-8-20)29-22- 13-9-19(10-14-22)18-5-3-2 -4-6-18/h2-14,23H,15-17H2 ,1H3,(H,27,28)/t23-/m1/s1; FDORQEIHOKEJNX-HSZRJFAPSA-N |
CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F) cc3)CC(O)=O; CN(CC[C@H](c1ccc(cc1)F)Oc2c cc(cc2)c3ccccc3)CC(=O)O; CN(CC[CH](Oc1cc c(cc1)c2ccccc2)c3ccc(F)cc3)CC(O)=O; CN(C CC(c1ccc(cc1)F)Oc2ccc(cc2)c3ccccc3)CC(=O )O |
ALX5407; 2-[[(3~{R})-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methyl-amino]ethanoic acid; ALX-5407; (R)-NFPS |
| 41412 |  W5G |
1 | C13 H16 N4 | InChI=1S/C13H16N4/c1-3-13 (4-5-13)8-17(7-1)12-10-2- 6-14-11(10)15-9-16-12/h2, 6,9H,1,3-5,7-8H2,(H,14,15 ,16); GGTHBUVHAUVHID-UHFFFAOYSA-N |
n2c1nccc1c(nc2)N4CCCC3(CC3)C4; C1CN(CC2( C1)CC2)c3ncnc4[nH]ccc34; c1c[nH]c2c1c(nc n2)N3CCCC4(C3)CC4 |
4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine |
| 41413 |  W5H ZINC000005783630 |
1 | C7 H9 N O2 | InChI=1S/C7H9NO2/c1-8-4-2 -3-6(8)5-7(9)10/h2-4H,5H2 ,1H3,(H,9,10); SYYOUHJJSOLSJD-UHFFFAOYSA-N |
Cn1cccc1CC(=O)O; Cn1cccc1CC(O)=O; OC(=O) Cc1cccn1C |
(1-methyl-1H-pyrrol-2-yl)acetic acid |
| 41414 |  W5I ZINC000019861874 |
1 | C10 H13 N O4 | InChI=1S/C10H13NO4/c1-15- 10(14)7(11)4-6-2-3-8(12)9 (13)5-6/h2-3,5,7,12-13H,4 ,11H2,1H3/t7-/m1/s1; XBBDACCLCFWBSI-SSDOTTSWSA-N |
COC(=O)[CH](N)Cc1ccc(O)c(O)c1; COC(=O)[C @@H](Cc1ccc(c(c1)O)O)N; COC(=O)[C@H](N)C c1ccc(O)c(O)c1; COC(=O)C(Cc1ccc(c(c1)O)O )N |
L-Dopa methyl ester; methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate; melevodopa; levodopa methyl ester (LDME) |
| 41415 |  W5J CHEMBL5203439 |
1 | C10 H12 N4 O2 | InChI=1S/C10H12N4O2/c1-14 (5-3-8(15)16)10-7-2-4-11- 9(7)12-6-13-10/h2,4,6H,3, 5H2,1H3,(H,15,16)(H,11,12 ,13); GRUOKIVOQBHPDL-UHFFFAOYSA-N |
CN(CCC(O)=O)c1ncnc2[nH]ccc12; CN(CCC(=O) O)c1c2cc[nH]c2ncn1; c1nc2nccc2c(n1)N(C)C CC(O)=O |
N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine |
| 41416 |  W5K |
2 | C20 H26 F N O3 | InChI=1S/C20H26FNO3/c1-3- 20(25-14(2)13-24)17-9-8-1 5(12-19(17)22-10-11-23)16 -6-4-5-7-18(16)21/h4-9,12 ,14,20,22-24H,3,10-11,13H 2,1-2H3/t14-,20-/m1/s1; FZXGUZYCKURVPY-JLTOFOAXSA-N |
CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2 F; CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2 ccccc2F; CCC(c1ccc(cc1NCCO)c2ccccc2F)OC( C)CO; CC[C@H](c1ccc(cc1NCCO)c2ccccc2F)O[ C@H](C)CO |
(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol |
| 41417 |  W5L ZINC000002685828 |
1 | C10 H14 Cl N O2 | InChI=1S/C10H14ClNO2/c1-7 -4-9(2-3-10(7)11)14-6-8(1 3)5-12/h2-4,8,13H,5-6,12H 2,1H3/t8-/m1/s1; GRDZVACAKYVZEP-MRVPVSSYSA-N |
Cc1cc(ccc1Cl)OC[C@@H](CN)O; Cc1cc(OC[C@H ](O)CN)ccc1Cl; Cc1cc(OCC(O)CN)ccc1Cl; Cc 1cc(ccc1Cl)OCC(CN)O; Cc1cc(OC[CH](O)CN)c cc1Cl |
(2R)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol |
| 41418 |  W5M CHEMBL66076 |
1 | C6 H8 N6 | InChI=1S/C6H8N6/c1-12-2-9 -3-4(7)10-6(8)11-5(3)12/h 2H,1H3,(H4,7,8,10,11); NMJOZGVQPPGGFV-UHFFFAOYSA-N |
Cn2cnc1c(nc(N)nc12)N; Cn1cnc2c(N)nc(N)nc 12; Cn1cnc2c1nc(nc2N)N |
9-methyl-9H-purine-2,6-diamine |
| 41419 |  W5N |
2 | C23 H40 N2 O5 | InChI=1S/C23H40N2O5/c1-14 (2)6-11-18-23(4,30-18)20- 19(28-5)17(12-13-22(20,3) 27)29-21(26)25-16-9-7-15( 24)8-10-16/h6,15-20,27H,7 -13,24H2,1-5H3,(H,25,26)/ t15-,16-,17-,18+,19-,20+, 22-,23+/m1/s1; HIVGAXHLTXHXTO-PGPLIXAESA-N |
CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@] 2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H] (N)CC3; CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2 (C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)C C3; CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O )NC3CCC(CC3)N)OC)C; CC(=CC[C@H]1[C@@](O1 )(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC( =O)NC3CCC(CC3)N)OC)C |
[(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate; (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate |
| 41420 |  W5O |
1 | C20 H20 Cl F3 N2 O | InChI=1S/C20H20ClF3N2O/c2 1-17-14(9-6-10-15(17)20(2 2,23)24)19(27)26-18(13-7- 2-1-3-8-13)16-11-4-5-12-2 5-16/h1-3,6-10,16,18,25H, 4-5,11-12H2,(H,26,27)/t16 -,18-/m1/s1; MEZRZVWPLXVLSO-SJLPKXTDSA-N |
c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C (F)(F)F; FC(F)(F)c1cccc(C(=O)N[CH]([CH]2 CCCCN2)c3ccccc3)c1Cl; c1ccc(cc1)[C@H]([C @H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F; F C(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2) c3ccccc3)c1Cl |
SSR504734; 2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide |
| 41421 |  W5P CHEMBL5194582 ZINC000336438344 |
1 | C11 H13 F N4 | InChI=1S/C11H13FN4/c12-8- 2-1-5-16(6-8)11-9-3-4-13- 10(9)14-7-15-11/h3-4,7-8H ,1-2,5-6H2,(H,13,14,15)/t 8-/m1/s1; QSYGVQIPKLCKAM-MRVPVSSYSA-N |
F[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c1c[nH]c 2c1c(ncn2)N3CCCC(C3)F; c1nc3nccc3c(n1)N2 CCCC(F)C2; c1c[nH]c2c1c(ncn2)N3CCC[C@H]( C3)F; F[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23 |
4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 41422 |  W5Q ZINC000035138949 |
1 | C12 H16 F2 N2 O | InChI=1S/C12H16F2N2O/c1-3 -15-12(17)7-16-8(2)10-5-4 -9(13)6-11(10)14/h4-6,8,1 6H,3,7H2,1-2H3,(H,15,17)/ t8-/m0/s1; MBDHDPFJMNIJOR-QMMMGPOBSA-N |
CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F; CCNC(=O )CN[C@@H](C)c1ccc(F)cc1F; CCNC(=O)CNC(C) c1ccc(cc1F)F; CCNC(=O)CN[CH](C)c1ccc(F)c c1F; Fc1cc(F)ccc1C(C)NCC(=O)NCC |
N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide |
| 41423 |  W5R CHEMBL5315627 |
2 | C25 H34 F3 N3 O4 | InChI=1S/C25H34F3N3O4/c1- 29(2)14-12-18-21(23(32)34 -6)20(16-8-10-17(11-9-16) 25(26,27)28)22(24(33)35-7 )19(31(18)5)13-15-30(3)4/ h8-11,20H,12-15H2,1-7H3; VUSSPBFUEJHDJC-UHFFFAOYSA-N |
CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2 )C(F)(F)F)C(=O)OC)CCN(C)C; COC(=O)C1=C(C CN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(= O)OC)CCN(C)C |
dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate |
| 41424 |  W5S ZINC000003888754 |
1 | C13 H14 N4 O | InChI=1S/C13H14N4O/c1-8-9 (2)17(6-10-4-3-5-18-10)13 -11(8)12(14)15-7-16-13/h3 -5,7H,6H2,1-2H3,(H2,14,15 ,16); JOCMWXDUQHVTDD-UHFFFAOYSA-N |
n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3; Cc1c(n (c2c1c(ncn2)N)Cc3ccco3)C; Cc1n(Cc2occc2) c3ncnc(N)c3c1C |
7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 41425 |  W5T |
1 | C14 H19 Cl N2 O3 S | InChI=1S/C14H19ClN2O3S/c1 -11(18)16-10-12-6-8-17(9- 7-12)21(19,20)14-4-2-13(1 5)3-5-14/h2-5,12H,6-10H2, 1H3,(H,16,18); TUFYUMNYEVIILH-UHFFFAOYSA-N |
CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl; CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)c c2 |
~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
| 41426 |  W5U CHEMBL4545780 ZINC000000213474 |
2 | C11 H15 F N2 O | InChI=1S/C11H15FN2O/c1-14 (2)8-7-13-11(15)9-3-5-10( 12)6-4-9/h3-6H,7-8H2,1-2H 3,(H,13,15); XLSAVXTWRCBMRA-UHFFFAOYSA-N |
O=C(NCCN(C)C)c1ccc(F)cc1; CN(C)CCNC(=O)c 1ccc(F)cc1; CN(C)CCNC(=O)c1ccc(cc1)F |
N-[2-(dimethylamino)ethyl]-4-fluorobenzamide |
| 41427 |  W5V |
2 | C19 H16 F2 N4 O4 | InChI=1S/C19H16F2N4O4/c1- 29-13-9-10(5-7-22-13)6-8- 23-18(27)15-16(26)19(28)2 5-17(24-15)14-11(20)3-2-4 -12(14)21/h2-5,7,9,26H,6, 8H2,1H3,(H,23,27)(H,24,25 ,28); PXMDINKIDXMYND-UHFFFAOYSA-N |
COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c (cccc3F)F)O; COc1cc(CCNC(=O)C2=C(O)C(=O) N=C(N2)c3c(F)cccc3F)ccn1; C2(=C(C(=O)N=C (c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3 |
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
| 41428 |  W5W |
1 | C18 H20 O7 | InChI=1S/C18H20O7/c1-7-6- 10(19)8(2)13-11(7)17(22)2 5-14-9(3)12(20)15(21)18(4 ,23-5)16(14)24-13/h6,15-1 6,19,21H,1-5H3/t15-,16+,1 8+/m1/s1; KMXWTZIYEQGIFH-RYRKJORJSA-N |
CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C )cc(O)c(C)c3O[C@H]12)C; Cc1cc(c(c2c1C(=O )OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O; CO[C ]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c (C)c3O[CH]12)C; Cc1cc(c(c2c1C(=O)OC3=C(C (=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O |
(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione |
| 41429 |  W5X |
1 | C19 H22 Cl F N4 O | InChI=1S/C19H22ClFN4O/c1- 23-7-13-14(8-23)15(13)9-2 5(19(26)18-10-24(2)11-22- 18)6-12-3-4-17(21)16(20)5 -12/h3-5,10-11,13-15H,6-9 H2,1-2H3/t13-,14+,15-; KYLOBHXXQOZRKK-QDMKHBRRSA-N |
Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3[C@ H]4[C@@H]3CN(C4)C; Cn1cc(nc1)C(=O)N(Cc2c cc(c(c2)Cl)F)CC3C4C3CN(C4)C; CN1C[CH]2[C H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C) cn4; CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c (Cl)c3)C(=O)c4cn(C)cn4 |
PF-3463275; ~{N}-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide |
| 41430 |  W5Y CHEMBL1162053 ZINC000028865861 |
3 | C19 H23 N7 O7 S | InChI=1S/C19H23N7O7S/c20- 11(6-10-4-2-1-3-5-10)18(2 9)25-34(30,31)32-7-12-14( 27)15(28)19(33-12)26-9-24 -13-16(21)22-8-23-17(13)2 6/h1-5,8-9,11-12,14-15,19 ,27-28H,6-7,20H2,(H,25,29 )(H2,21,22,23)/t11-,12+,1 4+,15+,19+/m0/s1; QGOJGCAOMCBQFJ-QTOWJTHWSA-N |
N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2 O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; c1 ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O )N; c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2 O)O)n3c4c(nc3)c(ncn4)N)=O; c1ccc(cc1)CC( C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc 4N)O)O)N; N[C@@H](Cc1ccccc1)C(=O)N[S](=O )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c nc4c(N)ncnc34 |
5'-O-(L-phenylalanylsulfamoyl)adenosine |
| 41431 |  W5Z CHEMBL3494125 ZINC000041816232 |
3 | C12 H12 F N3 O | InChI=1S/C12H12FN3O/c13-1 1-3-1-2-10(8-11)12(17)15- 5-7-16-6-4-14-9-16/h1-4,6 ,8-9H,5,7H2,(H,15,17); JDPNLLCNTLNJHF-UHFFFAOYSA-N |
Fc1cccc(c1)C(=O)NCCn2ccnc2; c1cc(cc(c1)F )C(=O)NCCn2ccnc2; Fc1cccc(c1)C(=O)NCCn1c cnc1 |
3-fluoro-N-[2-(1H-imidazol-1-yl)ethyl]benzamide |
| 41432 |  W61 CHEMBL2058971 ZINC000084690752 |
2 | C22 H26 F3 N5 O S | InChI=1S/C22H26F3N5OS/c23 -22(24,25)20-12-19(16-3-1 -2-4-17(16)27-20)29-7-5-2 8(6-8-29)15-11-18(26-13-1 5)21(31)30-9-10-32-14-30/ h1-4,12,15,18,26H,5-11,13 -14H2/t15-,18-/m0/s1; JWKZKADFQDTDIU-YJBOKZPZSA-N |
FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C 3)C(=O)N4CCSC4)c5ccccc5n1; c1ccc2c(c1)c( cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC 4)C(=O)N5CCSC5; c1ccc2c(c1)c(cc(n2)C(F)( F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5; FC( F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O) N4CCSC4)c5ccccc5n1; O=C(N1CCSC1)C5NCC(N4 CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5 |
1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone |
| 41433 |  W62 CHEMBL31184 ZINC000001530818 |
2 | C20 H12 | InChI=1S/C20H12/c1-2-7-17 -15(4-1)12-16-9-8-13-5-3- 6-14-10-11-18(17)20(16)19 (13)14/h1-12H; FMMWHPNWAFZXNH-UHFFFAOYSA-N |
c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5; c1ccc2 c(c1)cc3ccc4cccc5ccc2c3c45 |
benzo[a]pyrene |
| 41434 |  W63 ZINC000007198471 |
3 | C11 H14 Cl N O2 S | InChI=1S/C11H14ClNO2S/c1- 8(16-6-5-14)11(15)13-10-4 -2-3-9(12)7-10/h2-4,7-8,1 4H,5-6H2,1H3,(H,13,15)/t8 -/m0/s1; UXGQSNBNMMTFDK-QMMMGPOBSA-N |
C[CH](SCCO)C(=O)Nc1cccc(Cl)c1; Clc1cc(NC (=O)C(C)SCCO)ccc1; C[C@H](SCCO)C(=O)Nc1c ccc(Cl)c1; C[C@@H](C(=O)Nc1cccc(c1)Cl)SC CO; CC(C(=O)Nc1cccc(c1)Cl)SCCO |
(2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide |
| 41435 |  W64 CHEMBL3818545 ZINC000584905750 |
8 | C18 H25 N5 | InChI=1S/C18H25N5/c1-14-9 -16(21-18(19)10-14)4-3-15 -11-17(13-20-12-15)23-7-5 -22(2)6-8-23/h9-13H,3-8H2 ,1-2H3,(H2,19,21); QJETXLUKROHQMG-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C; C N1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine |
| 41436 |  W65 ZINC000001708231 |
1 | C8 H6 F2 O | InChI=1S/C8H6F2O/c9-8(10) 7(11)6-4-2-1-3-5-6/h1-5,8 H; OLYKCPDTXVZOQF-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)C(F)F; FC(F)C(=O)c1ccccc1 | 2,2-bis(fluoranyl)-1-phenyl-ethanone |
| 41437 |  W66 CHEMBL3818373 ZINC000584905758 |
4 | C17 H24 N4 | InChI=1S/C17H24N4/c1-13-8 -16(21-17(18)9-13)6-5-15- 10-14(11-20-12-15)4-3-7-1 9-2/h8-12,19H,3-7H2,1-2H3 ,(H2,18,21); YUXWMCKGSHXUGW-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC; CNCCCc1 cncc(CCc2cc(C)cc(N)n2)c1 |
4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE |
| 41438 |  W67 CHEMBL3818566 ZINC000584905752 |
8 | C18 H26 N4 | InChI=1S/C18H26N4/c1-14-9 -17(21-18(19)10-14)7-6-16 -11-15(12-20-13-16)5-4-8- 22(2)3/h9-13H,4-8H2,1-3H3 ,(H2,19,21); TUAXAWZDVAYXFN-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C; CN(C )CCCc1cncc(CCc2cc(C)cc(N)n2)c1 |
6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE |
| 41439 |  W68 CHEMBL4079135 |
8 | C18 H24 F N3 | InChI=1S/C18H24FN3/c1-13- 8-17(22-18(20)9-13)6-5-15 -10-14(4-3-7-21-2)11-16(1 9)12-15/h8-12,21H,3-7H2,1 -2H3,(H2,20,22); PEJWJTGGAYICCM-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC; CNCC Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc2cc(CC c1cc(cc(n1)N)C)cc(c2)CCCNC |
6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine |
| 41440 |  W69 CHEMBL4094689 |
8 | C19 H26 F N3 | InChI=1S/C19H26FN3/c1-14- 9-18(22-19(21)10-14)7-6-1 6-11-15(12-17(20)13-16)5- 4-8-23(2)3/h9-13H,4-8H2,1 -3H3,(H2,21,22); QAFLXFWRGFNYKW-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C; C N(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc 1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C |
6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine |
| 41441 |  W6A CHEMBL312668 ZINC000001683100 |
1 | C9 H6 Cl N O2 | InChI=1S/C9H6ClNO2/c10-6- 2-1-3-7-5(6)4-8(11-7)9(12 )13/h1-4,11H,(H,12,13); VXZHQADIRFFCMJ-UHFFFAOYSA-N |
c2cc1c(cc(C(O)=O)n1)c(c2)Cl; c1cc2c(cc([ nH]2)C(=O)O)c(c1)Cl; OC(=O)c1[nH]c2cccc( Cl)c2c1 |
4-chloro-1H-indole-2-carboxylic acid |
| 41442 |  W6B |
1 | C19 H13 Cl F N O2 | InChI=1S/C19H13ClFNO2/c20 -15-7-4-8-17(18(15)12-5-2 -1-3-6-12)22-16-10-9-13(2 1)11-14(16)19(23)24/h1-11 ,22H,(H,23,24); SQBLSUWMJNVDPR-UHFFFAOYSA-N |
c1ccc(cc1)c2c(cccc2Cl)Nc3ccc(cc3C(=O)O)F ; OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3 |
2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid |
| 41443 |  W6C ZINC000058282474 |
1 | C10 H17 N3 O3 | InChI=1S/C10H17N3O3/c1-7( 6-16-3)11-10(15)8-4-5-9(1 4)13(2)12-8/h7H,4-6H2,1-3 H3,(H,11,15)/t7-/m0/s1; NVYYVNOWRGBMCS-ZETCQYMHSA-N |
CC(COC)NC(=O)C1=NN(C(=O)CC1)C; COC[C@H]( C)NC(=O)C1=NN(C)C(=O)CC1; C[C@@H](COC)NC (=O)C1=NN(C(=O)CC1)C; O=C(NC(C)COC)C=1CC C(=O)N(C)N=1; COC[CH](C)NC(=O)C1=NN(C)C( =O)CC1 |
N-[(2S)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide |
| 41444 |  W6D CHEMBL4538677 ZINC000032199226 |
1 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9(12 )7-2-1-3-8-6(7)4-5-11-8/h 1-5,11H,(H2,10,12); ACRGIRLCXXEJCS-UHFFFAOYSA-N |
c1cc(c2cc[nH]c2c1)C(=O)N; NC(=O)c1cccc2[ nH]ccc12; c2nc1cccc(C(N)=O)c1c2 |
1H-indole-4-carboxamide |
| 41445 |  W6E |
2 | C10 H8 N6 | InChI=1S/C10H8N6/c11-10-1 2-4-7-2-1-6(3-8(7)14-10)9 -5-13-16-15-9/h1-5H,(H2,1 1,12,14)(H,13,15,16); BRODMNADNZNYMX-UHFFFAOYSA-N |
c1cc2cnc(nc2cc1c3cnn[nH]3)N; Nc1ncc2ccc( cc2n1)c3[nH]nnc3 |
7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine |
| 41446 |  W6F |
0 | C39 H51 N6 O6 S2 | InChI=1S/C39H50N6O6S2/c1- 27-11-12-29-28(13-16-44(2 )32(29)23-27)24-37-45(31- 7-3-4-8-33(31)53-37)25-36 (47)41-15-18-50-20-22-51- 21-19-49-17-14-40-35(46)1 0-6-5-9-34-38-30(26-52-34 )42-39(48)43-38/h3-4,7-8, 11-13,16,23-24,30,34,38H, 5-6,9-10,14-15,17-22,25-2 6H2,1-2H3,(H3-,40,41,42,4 3,46,47,48)/p+1/t30-,34-, 38?/m0/s1; OPDJCBUXWAHTAM-PJXAABHXSA-O |
Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC( =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+]( c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[ C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc( C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+ ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[ C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16 |
2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium |
| 41447 |  W6G ZINC000000438614 |
1 | C8 H7 N3 O2 S2 | InChI=1S/C8H7N3O2S2/c12-1 5(13,7-4-2-1-3-5-7)11-8-1 0-9-6-14-8/h1-6H,(H,10,11 ); CQVBWAMMROBBPU-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)Nc2nncs2; O=[S](=O)(N c1scnn1)c2ccccc2; c1(ccccc1)S(Nc2scnn2)( =O)=O |
N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide |
| 41448 |  W6H |
2 | C11 H13 N O3 S | InChI=1S/C11H13NO3S/c1-12 (7-11(14)15-2)10(13)4-3-9 -5-6-16-8-9/h3-6,8H,7H2,1 -2H3/b4-3+; XQYMSCAMMFMULA-ONEGZZNKSA-N |
COC(=O)CN(C)C(=O)/C=C/c1cscc1; O=C(/C=C/ c1ccsc1)N(C)CC(=O)OC; CN(CC(=O)OC)C(=O)C =Cc1ccsc1; CN(CC(=O)OC)C(=O)/C=C/c1ccsc1 ; COC(=O)CN(C)C(=O)C=Cc1cscc1 |
methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate |
| 41449 |  W6J CHEMBL4515199 ZINC000019015194 |
1 | C10 H15 N3 | InChI=1S/C10H15N3/c1-2-6- 12-10(4-1)13-8-3-5-11-7-9 -13/h1-2,4,6,11H,3,5,7-9H 2; YIVVBOYHOANILT-UHFFFAOYSA-N |
C1CNCCN(C1)c2ccccn2; C2CN(c1ncccc1)CCCN2 ; c1ccnc(c1)N2CCCNCC2 |
1-(pyridin-2-yl)-1,4-diazepane |
| 41450 |  W6K |
1 | C20 H16 Cl N O2 | InChI=1S/C20H16ClNO2/c1-1 3-7-5-11-16(18(13)20(23)2 4)22-17-12-6-10-15(21)19( 17)14-8-3-2-4-9-14/h2-12, 22H,1H3,(H,23,24); RETKATZYCRROBY-UHFFFAOYSA-N |
Cc1cccc(Nc2cccc(Cl)c2c3ccccc3)c1C(O)=O; Cc1cccc(c1C(=O)O)Nc2cccc(c2c3ccccc3)Cl |
2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid |
| 41451 |  W6L CHEMBL4565195 ZINC000034550000 |
1 | C9 H10 N2 | InChI=1S/C9H10N2/c10-7-6- 9(11)8-4-2-1-3-5-8/h1-5,9 H,6,11H2/t9-/m1/s1; YHBWEFKGUHZLOA-SECBINFHSA-N |
N[CH](CC#N)c1ccccc1; c1ccc(cc1)C(CC#N)N; NC(CC#N)c1ccccc1; c1ccc(cc1)[C@@H](CC#N )N; N[C@H](CC#N)c1ccccc1 |
(3R)-3-amino-3-phenylpropanenitrile |
| 41452 |  W6M |
1 | C12 H11 N3 O4 | InChI=1S/C12H11N3O4/c1-7- 14-10(19-15-7)6-13-11(16) 8-3-2-4-9(5-8)12(17)18/h2 -5H,6H2,1H3,(H,13,16)(H,1 7,18); MSLQEHYKFTUMQL-UHFFFAOYSA-N |
c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2; Cc1 nc(on1)CNC(=O)c2cccc(c2)C(=O)O; Cc1noc(C NC(=O)c2cccc(c2)C(O)=O)n1 |
3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid |
| 41453 |  W6O |
4 | C22 H24 Cl2 N2 O3 S | InChI=1S/C22H24Cl2N2O3S/c 1-14-2-6-20(7-3-14)30(28, 29)26-12-17-8-16(9-18(17) 13-26)22(27)25-11-15-4-5- 19(23)10-21(15)24/h2-7,10 ,16-18H,8-9,11-13H2,1H3,( H,25,27)/t16-,17+,18-; LGIZBXBXVOKOLX-BCDXTJNWSA-N |
Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)N Cc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N 2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl ; Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H] 3C2)C(=O)NCc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S ](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4 ccc(Cl)cc4Cl |
(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide |
| 41454 |  W6P CHEMBL40823 ZINC000002020050 |
3 | C8 H7 N O | InChI=1S/C8H7NO/c10-8-5-6 -3-1-2-4-7(6)9-8/h1-4H,5H 2,(H,9,10); JYGFTBXVXVMTGB-UHFFFAOYSA-N |
O=C1Cc2ccccc2N1; c1ccc2c(c1)CC(=O)N2; C2 (=O)Cc1c(cccc1)N2 |
1,3-dihydro-2H-indol-2-one |
| 41455 |  W6Q |
0 | C13 H20 N2 O2 | InChI=1S/C13H20N2O2/c1-8- 4-5-9(2)11(6-8)7-15-13(17 )12(16)10(3)14/h4-6,10,12 ,16H,7,14H2,1-3H3,(H,15,1 7)/t10-,12+/m0/s1; VHLSQFGLCXFUNO-CMPLNLGQSA-N |
Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C; Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C; C[CH](N )[CH](O)C(=O)NCc1cc(C)ccc1C; C[C@H](N)[C @@H](O)C(=O)NCc1cc(C)ccc1C |
(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide |
| 41456 |  W6R ZINC000006039190 |
1 | C9 H13 N O S | InChI=1S/C9H13NOS/c1-2-4- 9(11)10-7-8-5-3-6-12-8/h3 ,5-6H,2,4,7H2,1H3,(H,10,1 1); GQINGVFITOTQOL-UHFFFAOYSA-N |
CCCC(=O)NCc1sccc1; CCCC(=O)NCc1cccs1; O= C(NCc1cccs1)CCC |
N-[(thiophen-2-yl)methyl]butanamide |
| 41457 |  W6S CHEMBL4522902 ZINC000019685960 |
1 | C8 H13 N3 | InChI=1S/C8H13N3/c1-4-9-5 -2-7(1)8-3-6-10-11-8/h3,6 -7,9H,1-2,4-5H2,(H,10,11); FCKYIGWJVZIPLK-UHFFFAOYSA-N |
C1CC(CCN1)c2cc[nH]n2; c1c[nH]nc1C2CCNCC2 ; c2cc(C1CCNCC1)nn2 |
4-(1H-pyrazol-3-yl)piperidine |
| 41458 |  W6T |
2 | C8 H7 N3 | InChI=1S/C8H7N3/c9-8-10-5 -6-3-1-2-4-7(6)11-8/h1-5H ,(H2,9,10,11); CZAAKPFIWJXPQT-UHFFFAOYSA-N |
c1ccc2c(c1)cnc(n2)N; Nc1ncc2ccccc2n1 | quinazolin-2-amine |
| 41459 |  W6U |
2 | C55 H70 N12 O7 S | InChI=1S/C55H70N12O7S/c1- 8-23-66-51(71)42-33-57-53 (62-49(42)67(66)45-13-11- 12-44(60-45)55(6,7)73)59- 39-18-20-40(21-19-39)64-2 7-25-63(26-28-64)24-9-10- 29-74-30-22-46(69)61-48(5 4(3,4)5)52(72)65-34-41(68 )31-43(65)50(70)56-32-37- 14-16-38(17-15-37)47-36(2 )58-35-75-47/h8,11-21,33, 35,41,43,48,68,73H,1,9-10 ,22-32,34H2,2-7H3,(H,56,7 0)(H,61,69)(H,57,59,62)/t 41-,43+,48-/m1/s1; QQLAKZIDPLGLSV-VZUPZQALSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCCCN4C CN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC =C)c8cccc(n8)C(C)(C)O)O; Cc1ncsc1c2ccc(C NC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CC OCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C) N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)c c2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C (=O)C(C(C)(C)C)NC(=O)CCOCCCCN4CCN(CC4)c5 ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc (n8)C(C)(C)O)O; Cc1ncsc1c2ccc(CNC(=O)[C@ @H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCC CCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c 8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2 |
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 41460 |  W6V CHEMBL90846 ZINC000000039994 |
1 | C10 H8 N2 O S | InChI=1S/C10H8N2OS/c13-9( 8-4-2-1-3-5-8)12-10-11-6- 7-14-10/h1-7H,(H,11,12,13 ); SCQBDADQAVXTMZ-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)Nc2nccs2; O=C(Nc1sccn1)c2 ccccc2; c2c(C(=O)Nc1nccs1)cccc2 |
N-(1,3-thiazol-2-yl)benzamide |
| 41461 |  W6W ZINC000014242185 |
3 | C11 H15 Br N2 O | InChI=1S/C11H15BrN2O/c1-1 4(7-6-11(13)15)8-9-4-2-3- 5-10(9)12/h2-5H,6-8H2,1H3 ,(H2,13,15); MUUHBGHVBAJHCL-UHFFFAOYSA-N |
CN(CCC(N)=O)Cc1ccccc1Br; Brc1ccccc1CN(C) CCC(N)=O; CN(CCC(=O)N)Cc1ccccc1Br |
N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide |
| 41462 |  W6X ZINC000001693867 |
1 | C3 H3 F3 O | InChI=1S/C3H3F3O/c1-2(7)3 (4,5)6/h1H3; FHUDAMLDXFJHJE-UHFFFAOYSA-N |
CC(=O)C(F)(F)F | 1,1,1-tris(fluoranyl)propan-2-one |
| 41463 |  W6Y CHEMBL3990529 ZINC000098209547 |
2 | C18 H14 N2 O6 | InChI=1S/C18H14N2O6/c21-1 5-13(14(17(24)25)19-18(26 )20-15)7-5-9-4-6-11-10(8- 9)2-1-3-12(11)16(22)23/h1 -4,6,8H,5,7H2,(H,22,23)(H ,24,25)(H2,19,20,21,26); HZDGWRFIJPFNAF-UHFFFAOYSA-N |
c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3 =O)C(=O)O; OC(=O)C1=C(CCc2ccc3c(cccc3C(O )=O)c2)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C (=O)N1)CCc3cc2cccc(C(=O)O)c2cc3 |
5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41464 |  W6Z |
1 | C3 H5 F3 O2 | InChI=1S/C3H5F3O2/c1-2(7, 8)3(4,5)6/h7-8H,1H3; BQAKXJSYMYZORI-UHFFFAOYSA-N |
CC(C(F)(F)F)(O)O; CC(O)(O)C(F)(F)F | 1,1,1-tris(fluoranyl)propane-2,2-diol |
| 41465 |  W70 CHEMBL3990117 ZINC000098209548 |
2 | C19 H16 N2 O5 | InChI=1S/C19H16N2O5/c22-1 7-15(16(18(23)24)20-19(25 )21-17)11-8-12-6-9-14(10- 7-12)26-13-4-2-1-3-5-13/h 1-7,9-10H,8,11H2,(H,23,24 )(H2,20,21,22,25); DAKJFQHVJAEZED-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC (=O)N1; c1ccc(cc1)Oc2ccc(cc2)CCC3=C(NC(= O)NC3=O)C(=O)O |
2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 41466 |  W71 CHEMBL283639 DB08726 ZINC000001530460 |
7 | C20 H26 N2 O3 | InChI=1S/C20H26N2O3/c1-16 -15-19(25-22-16)7-5-3-2-4 -6-13-23-18-10-8-17(9-11- 18)20-21-12-14-24-20/h8-1 1,15H,2-7,12-14H2,1H3; FKLJPTJMIBLJAV-UHFFFAOYSA-N |
Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1; Cc 1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3; N1=C (OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3 |
5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND IV |
| 41467 |  W72 ZINC000058649978 |
1 | C11 H21 N O9 | InChI=1S/C11H21NO9/c13-3- 4-7(16)5(14)1-12(4)2-6(15 )8(17)9(18)10(19)11(20)21 /h4-10,13-19H,1-3H2,(H,20 ,21)/t4-,5-,6+,7-,8-,9+,1 0-/m1/s1; ULVYPTHABPSARY-OMCDLXCCSA-N |
OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[ CH](O)[CH](O)C(O)=O; C1C(C(C(N1CC(C(C(C( C(=O)O)O)O)O)O)CO)O)O; C1[C@H]([C@@H]([C @H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(= O)O)O)O)O)O)CO)O)O; O=C(O)C(O)C(O)C(O)C( O)CN1C(C(O)C(O)C1)CO; OC[C@@H]1[C@@H](O) [C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@ @H](O)C(O)=O |
6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID |
| 41468 |  W73 CHEMBL3991296 ZINC000098209549 |
2 | C21 H16 N2 O4 | InChI=1S/C21H16N2O4/c24-1 9-17(18(20(25)26)22-21(27 )23-19)10-9-13-11-12-5-1- 2-6-14(12)16-8-4-3-7-15(1 3)16/h1-8,11H,9-10H2,(H,2 5,26)(H2,22,23,24,27); ALPWFSMWGPSLIH-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c3c2cccc3)CCC4=C(NC(=O)NC4 =O)C(=O)O; OC(=O)C1=C(CCc2cc3ccccc3c4ccc cc24)C(=O)NC(=O)N1 |
2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 41469 |  W74 CHEMBL3990946 ZINC000098209550 |
2 | C14 H11 F3 N2 O5 | InChI=1S/C14H11F3N2O5/c15 -14(16,17)24-8-4-1-7(2-5- 8)3-6-9-10(12(21)22)18-13 (23)19-11(9)20/h1-2,4-5H, 3,6H2,(H,21,22)(H2,18,19, 20,23); OMXOEMCOOCDBTO-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC (=O)N1; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O )O)OC(F)(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)C Cc2ccc(OC(F)(F)F)cc2 |
2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41470 |  W75 CHEMBL3990712 ZINC000098209551 |
2 | C15 H16 N2 O6 | InChI=1S/C15H16N2O6/c1-22 -9-5-8(6-10(7-9)23-2)3-4- 11-12(14(19)20)16-15(21)1 7-13(11)18/h5-7H,3-4H2,1- 2H3,(H,19,20)(H2,16,17,18 ,21); WVWPBPAOHICERF-UHFFFAOYSA-N |
COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O) O; COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(O C)c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC )cc(OC)c2 |
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41471 |  W76 CHEMBL3990766 ZINC000098209552 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-21 -9-4-2-3-8(7-9)5-6-10-11( 13(18)19)15-14(20)16-12(1 0)17/h2-4,7H,5-6H2,1H3,(H ,18,19)(H2,15,16,17,20); OLFHVSKJWZJMKR-UHFFFAOYSA-N |
COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1; O =C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2; COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O |
5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41472 |  W77 ZINC000000092107 |
4 | C12 H8 Cl2 N2 O | InChI=1S/C12H8Cl2N2O/c13- 8-3-4-10(11(14)6-8)12(17) 16-9-2-1-5-15-7-9/h1-7H,( H,16,17); RQQYPUUCNNBJEH-UHFFFAOYSA-N |
Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2; c1cc(cnc 1)NC(=O)c2ccc(cc2Cl)Cl; c2cc(NC(=O)c1ccc (Cl)cc1Cl)cnc2 |
2,4-dichloro-N-(pyridin-3-yl)benzamide |
| 41473 |  W78 |
1 | C20 H22 F N9 O10 P2 S2 | InChI=1S/C20H22FN9O10P2S2 /c21-10-14-9(38-19(10)30- 6-26-12-16(22)23-4-24-17( 12)30)3-36-42(34,44)40-15 -13(31)8(2-35-41(33,43)39 -14)37-20(15)29-5-25-11-7 (29)1-27-28-18(11)32/h1,4 -6,8-10,13-15,19-20,31H,2 -3H2,(H,28,32)(H,33,43)(H ,34,44)(H2,22,23,24)/t8-, 9-,10-,13-,14-,15-,19-,20 -,41-,42-/m1/s1; DAWAAQFAHQWLHI-UWLLIWRMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S )F)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[ P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@]( S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)N N=Cc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H]( [C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C= NNC7=O)O)S)F)N; Nc1ncnc2n(cnc12)[CH]3O[C H]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S )(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc 67 |
3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one |
| 41474 |  W79 CHEMBL4071288 |
4 | C21 H24 N4 | InChI=1S/C21H24N4/c1-15-8 -20(25-21(22)9-15)7-6-17- 11-19(14-24-13-17)18-5-3- 4-16(10-18)12-23-2/h3-5,8 -11,13-14,23H,6-7,12H2,1- 2H3,(H2,22,25); MGNVQSKYSZRQCR-UHFFFAOYSA-N |
Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC; CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2 ; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CN C |
4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| 41475 |  W7A CHEMBL3990960 ZINC000098209553 |
3 | C19 H16 N2 O4 | InChI=1S/C19H16N2O4/c22-1 7-15(16(18(23)24)20-19(25 )21-17)11-8-12-6-9-14(10- 7-12)13-4-2-1-3-5-13/h1-7 ,9-10H,8,11H2,(H,23,24)(H 2,20,21,22,25); UYFCRZJXNNSAAC-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C (=O)O; OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C (=O)NC(=O)N1 |
2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 41476 |  W7B CHEMBL3990337 ZINC000098209554 |
2 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c20-1 5-13(14(16(21)22)18-17(23 )19-15)9-8-11-6-3-5-10-4- 1-2-7-12(10)11/h1-7H,8-9H 2,(H,21,22)(H2,18,19,20,2 3); SLNOQVWHLSWYRT-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N 1; c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C( =O)O |
5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid |
| 41477 |  W7C CHEMBL3990559 ZINC000098209555 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-4-2-3-11-9-10(5-7-12( 11)14)6-8-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); SCGCODCCRGHFSO-UHFFFAOYSA-N |
COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc c12; COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3= O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c c2cccc(OC)c2cc3 |
5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41478 |  W7D CHEMBL3991297 ZINC000098209556 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-4-2-3-11-7-5-10(9-13( 11)14)6-8-12-15(17(22)23) 19-18(24)20-16(12)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); OBSDXASMOUFNPX-UHFFFAOYSA-N |
COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(= O)O; COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O )=O)cc12; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c c2c(OC)cccc2cc3 |
5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41479 |  W7E CHEMBL2059008 ZINC000084687867 |
7 | C24 H26 N4 O7 S | InChI=1S/C24H26N4O7S/c1-1 4-27-19-7-4-16(13-20(19)3 6-14)28-21(29)8-9-25-24(3 4)26-10-11-35-17-5-2-15(3 -6-17)12-18(22(30)31)23(3 2)33/h2-7,13,18H,8-12H2,1 H3,(H,28,29)(H,30,31)(H,3 2,33)(H2,25,26,34); YPEMYPUMNYOIMU-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc( cc3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc3 ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)c c3; Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC( C(O)=O)C(O)=O)cc3)ccc2n1 |
2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid; 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid |
| 41480 |  W7F CHEMBL3990625 ZINC000098209557 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -12-7-5-10-3-2-4-11(14(10 )9-12)6-8-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,7,9H,6,8H2,1H3,(H,22,23) (H2,19,20,21,24); YMSWTHCRKDTGCQ-UHFFFAOYSA-N |
COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c 2c1; COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3= O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c 2cc(OC)ccc2ccc3 |
5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41481 |  W7G CHEMBL3991295 ZINC000098209558 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-21 -10-5-3-2-4-8(10)6-7-9-11 (13(18)19)15-14(20)16-12( 9)17/h2-5H,6-7H2,1H3,(H,1 8,19)(H2,15,16,17,20); JZYBTHRIIGVDDH-UHFFFAOYSA-N |
COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O; O=C 1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC; COc1 ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O |
5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41482 |  W7H CHEMBL3991249 ZINC000098209559 |
2 | C17 H14 N2 O4 | InChI=1S/C17H14N2O4/c20-1 5-13(14(16(21)22)18-17(23 )19-15)8-6-10-5-7-11-3-1- 2-4-12(11)9-10/h1-5,7,9H, 6,8H2,(H,21,22)(H2,18,19, 20,23); KSYLGIQAFNZWOO-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc 3; c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C( =O)O; OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)N C(=O)N1 |
5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41483 |  W7I CHEMBL3991403 ZINC000098209560 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -14-9-11-5-3-2-4-10(11)8- 12(14)6-7-13-15(17(22)23) 19-18(24)20-16(13)21/h2-5 ,8-9H,6-7H2,1H3,(H,22,23) (H2,19,20,21,24); XMQLZAPUHKOJFS-UHFFFAOYSA-N |
COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O) O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc 2cc3OC; COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3 =O)C(O)=O |
5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41484 |  W7J CHEMBL3991052 ZINC000098209561 |
2 | C18 H14 N2 O6 | InChI=1S/C18H14N2O6/c21-1 5-13(14(17(24)25)19-18(26 )20-15)6-2-9-1-3-11-8-12( 16(22)23)5-4-10(11)7-9/h1 ,3-5,7-8H,2,6H2,(H,22,23) (H,24,25)(H2,19,20,21,26); YHAXTIUEVFSNHJ-UHFFFAOYSA-N |
OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O )NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3 cc2ccc(C(=O)O)cc2cc3; c1cc2cc(ccc2cc1CCC 3=C(NC(=O)NC3=O)C(=O)O)C(=O)O |
5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41485 |  W7K CHEMBL3991385 ZINC000098209562 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -13-5-3-10-7-11(15(27-2)9 -12(10)8-13)4-6-14-16(18( 23)24)20-19(25)21-17(14)2 2/h3,5,7-9H,4,6H2,1-2H3,( H,23,24)(H2,20,21,22,25); ZWWHFNCLURKBGD-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)c c2cc3OC; COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C (O)=O)c(OC)cc2c1; COc1ccc2cc(c(cc2c1)OC) CCC3=C(NC(=O)NC3=O)C(=O)O |
5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41486 |  W7L CHEMBL3990284 ZINC000098209563 |
2 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -12-6-8-13-10(3-2-4-11(13 )9-12)5-7-14-15(17(22)23) 19-18(24)20-16(14)21/h2-4 ,6,8-9H,5,7H2,1H3,(H,22,2 3)(H2,19,20,21,24); CSSYHNZLIDJJBE-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc 2ccc3; COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC 3=O)C(=O)O; COc1ccc2c(CCC3=C(NC(=O)NC3=O )C(O)=O)cccc2c1 |
5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41487 |  W7M CHEMBL3990080 ZINC000098209564 |
2 | C19 H16 N2 O6 | InChI=1S/C19H16N2O6/c1-27 -18(25)13-6-5-11-8-10(2-4 -12(11)9-13)3-7-14-15(17( 23)24)20-19(26)21-16(14)2 2/h2,4-6,8-9H,3,7H2,1H3,( H,23,24)(H2,20,21,22,26); CSJUEBHIWIFLHU-UHFFFAOYSA-N |
COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3= O)C(=O)O; COC(=O)c1ccc2cc(CCC3=C(NC(=O)N C3=O)C(O)=O)ccc2c1; O=C1NC(C(=O)O)=C(C(= O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3 |
5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41488 |  W7N CHEMBL3990626 ZINC000098209565 |
2 | C20 H19 N3 O6 | InChI=1S/C20H19N3O6/c24-8 -7-21-17(25)14-5-4-12-9-1 1(1-3-13(12)10-14)2-6-15- 16(19(27)28)22-20(29)23-1 8(15)26/h1,3-5,9-10,24H,2 ,6-8H2,(H,21,25)(H,27,28) (H2,22,23,26,29); ZZSICYUMJCEEMH-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O )NCCO)cc2cc3; OCCNC(=O)c1ccc2cc(CCC3=C(N C(=O)NC3=O)C(O)=O)ccc2c1; c1cc2cc(ccc2cc 1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO |
5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41489 |  W7O CHEMBL3990355 ZINC000098209566 |
2 | C14 H12 N2 O6 | InChI=1S/C14H12N2O6/c17-1 1-9(10(13(20)21)15-14(22) 16-11)5-4-7-2-1-3-8(6-7)1 2(18)19/h1-3,6H,4-5H2,(H, 18,19)(H,20,21)(H2,15,16, 17,22); NEPNOJKMVGCINS-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(= O)O; OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O) NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c ccc(C(=O)O)c2 |
5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41490 |  W7P CHEMBL3990818 ZINC000098209567 |
2 | C14 H12 N2 O6 | InChI=1S/C14H12N2O6/c17-1 1-9(10(13(20)21)15-14(22) 16-11)6-3-7-1-4-8(5-2-7)1 2(18)19/h1-2,4-5H,3,6H2,( H,18,19)(H,20,21)(H2,15,1 6,17,22); PNLOMGJPSAQPET-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O) cc2; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O) C(=O)O; OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C( =O)NC(=O)N1 |
5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41491 |  W7Q CHEMBL3990159 ZINC000098209568 |
2 | C20 H23 N3 O6 | InChI=1S/C20H23N3O6/c1-20 (2,3)29-19(28)23-9-8-12-1 0-11(5-7-14(12)23)4-6-13- 15(17(25)26)21-18(27)22-1 6(13)24/h5,7,10H,4,6,8-9H 2,1-3H3,(H,25,26)(H2,21,2 2,24,27); LMLPIUXNXKWZHD-UHFFFAOYSA-N |
O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C (=O)OC(C)(C)C)CC3; CC(C)(C)OC(=O)N1CCc2c 1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O; CC(C) (C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O )=O)ccc12 |
5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41492 |  W7R |
1 | C27 H27 N5 O3 | InChI=1S/C27H27N5O3/c1-18 -16-32(13-14-35-18)17-20- 9-5-6-10-21(20)26(33)31-2 5-27(34)29-23-15-28-12-11 -22(23)24(30-25)19-7-3-2- 4-8-19/h2-12,15,18,25H,13 -14,16-17H2,1H3,(H,29,34) (H,31,33)/t18-,25+/m0/s1; JNGHRJXDWKEWQM-AVRWGWEMSA-N |
C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@@H]3C(= O)Nc4cnccc4C(=N3)c5ccccc5; CC1CN(CCO1)Cc 2ccccc2C(=O)NC3C(=O)Nc4cnccc4C(=N3)c5ccc cc5; C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H] 3N=C(c4ccccc4)c5ccncc5NC3=O; C[CH]1CN(CC O1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5cc ncc5NC3=O |
2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide |
| 41493 |  W7S ZINC000000311783 |
1 | C12 H11 N3 O | InChI=1S/C12H11N3O/c16-12 (11-9-13-6-7-14-11)15-8-1 0-4-2-1-3-5-10/h1-7,9H,8H 2,(H,15,16); LCEYIUAAVRLLIN-UHFFFAOYSA-N |
O=C(NCc1ccccc1)c2cnccn2; c1ccc(cc1)CNC(= O)c2cnccn2; c2c(CNC(c1cnccn1)=O)cccc2 |
N-benzylpyrazine-2-carboxamide |
| 41494 |  W7T ZINC000020251698 |
4 | C10 H20 N2 O | InChI=1S/C10H20N2O/c11-6- 7-12-10(13)8-9-4-2-1-3-5- 9/h9H,1-8,11H2,(H,12,13); KJMNNPQKALZUCE-UHFFFAOYSA-N |
O=C(CC1CCCCC1)NCCN; NCCNC(=O)CC1CCCCC1; C1CCC(CC1)CC(=O)NCCN |
N-(2-aminoethyl)-2-cyclohexylacetamide |
| 41495 |  W7U |
1 | C11 H13 Cl N2 O S | InChI=1S/C11H13ClN2OS/c1- 14-11(15)6-9(13-14)7-16-1 0-4-2-8(12)3-5-10/h2-5,11 ,15H,6-7H2,1H3; SEHNKXYOITWYIH-UHFFFAOYSA-N |
CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O; CN1N=C(CS c2ccc(Cl)cc2)C[C@H]1O; CN1C(CC(=N1)CSc2c cc(cc2)Cl)O; CN1N=C(CSc2ccc(Cl)cc2)CC1O |
(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol |
| 41496 |  W7V |
0 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-14( 9-6-12-13-7-9)10(15)11-4- 2-3-8(11)5-11/h6-8H,2-5H2 ,1H3,(H,12,13)/t8-,11-/m1 /s1; KPSCQDHJPNEXSJ-LDYMZIIASA-N |
CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3; CN(C (=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3; CN(c 1c[nH]nc1)C(=O)C23CCCC2C3; C1CCC3C1(C(N( C)c2cnnc2)=O)C3; CN(c1c[nH]nc1)C(=O)C23C CC[C@@H]2C3 |
(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide |
| 41497 |  W7W |
1 | C23 H28 F2 N8 O3 S | InChI=1S/C23H28F2N8O3S/c1 -3-14(2)30-18-10-21(28-12 -17(18)23(34)27-8-6-19(24 )25)31-20-7-9-26-22(32-20 )15-11-29-33(13-15)37(35, 36)16-4-5-16/h7,9-14,16,1 9H,3-6,8H2,1-2H3,(H,27,34 )(H2,26,28,30,31,32)/t14- /m0/s1; MXDOLPJSGCLVEB-AWEZNQCLSA-N |
CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](= O)(=O)C4CC4)ncc1C(=O)NCCC(F)F; CC[C@H](C )Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4 CC4)ncc1C(=O)NCCC(F)F; CCC(C)Nc1cc(ncc1C (=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(= O)C4CC4; CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F )F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4 |
~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide |
| 41498 |  W7X ZINC000012359801 |
1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-10-4 -2-5-11(13-10)14-8-3-6-12 -7-9-14/h2,4-5,12H,3,6-9H 2,1H3; JKXRJULPFYHASQ-UHFFFAOYSA-N |
Cc1cccc(n1)N2CCCNCC2; Cc1nc(ccc1)N1CCCNC C1 |
1-(6-methylpyridin-2-yl)-1,4-diazepane |
| 41499 |  W7Y |
1 | C14 H18 N4 | InChI=1S/C14H18N4/c1-3-10 (4-1)12-5-2-8-18(12)14-11 -6-7-15-13(11)16-9-17-14/ h6-7,9-10,12H,1-5,8H2,(H, 15,16,17)/t12-/m1/s1; BDDRHCCHCFMOJZ-GFCCVEGCSA-N |
c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4; c1 c[nH]c2c1c(ncn2)N3CCCC3C4CCC4; C1CC(C1)[ C@H]2CCCN2c3ncnc4[nH]ccc34; C1CC(C1)[CH] 2CCCN2c3ncnc4[nH]ccc34; c1(ncnc2nccc12)N 4C(C3CCC3)CCC4 |
4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 41500 |  W7Z CHEMBL4560388 |
3 | C19 H15 Cl N4 O2 | InChI=1S/C19H15ClN4O2/c1- 12-15(20)8-5-9-16(12)26-1 1-14-10-17(25)24-19(21-14 )22-18(23-24)13-6-3-2-4-7 -13/h2-10H,11H2,1H3,(H,21 ,22,23); DHVPJCVPOZYDTH-UHFFFAOYSA-N |
Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4cccc c4)N2; Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N 2)c4ccccc4; Clc1cccc(OCC2=CC(=O)n3nc(nc3 N2)c2ccccc2)c1C |
(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 41501 |  W80 CHEMBL4084332 |
4 | C21 H24 N4 | InChI=1S/C21H24N4/c1-15-9 -20(25-21(22)10-15)8-5-17 -11-19(14-24-13-17)18-6-3 -16(4-7-18)12-23-2/h3-4,6 -7,9-11,13-14,23H,5,8,12H 2,1-2H3,(H2,22,25); DWEUCJPXVJGNQN-UHFFFAOYSA-N |
CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC ; Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc 3 |
4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| 41502 |  W81 |
1 | C9 H13 N O3 | InChI=1S/C9H13NO3/c1-2-13 -7-5-3-4-6(8(7)10)9(11)12 /h3-5,7-8H,2,10H2,1H3,(H, 11,12)/t7-,8-/m1/s1; UOFNVIJXMFQHDJ-HTQZYQBOSA-N |
CCOC1C=CC=C(C1[NH3+])C(=O)[O-]; CCO[CH]1 C=CC=C([CH]1[NH3+])C([O-])=O; CCO[C@@H]1 C=CC=C([C@H]1[NH3+])C([O-])=O; CCO[C@@H] 1C=CC=C([C@H]1[NH3+])C(=O)[O-]; C(OC1C=C C=C(C(=O)[O-])C1[NH3+])C |
(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate |
| 41503 |  W82 CHEMBL4062639 |
4 | C22 H24 F N3 | InChI=1S/C22H24FN3/c1-15- 8-21(26-22(24)9-15)7-6-16 -10-19(13-20(23)12-16)18- 5-3-4-17(11-18)14-25-2/h3 -5,8-13,25H,6-7,14H2,1-2H 3,(H2,24,26); GVTRYBJMAVPTHT-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)C NC; CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N )n3)c2; c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3c c(ccc3)CNC)N |
6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine |
| 41504 |  W83 CHEMBL3991404 ZINC000098209569 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -10-27-14-6-5-12-4-2-11(8 -13(12)9-14)3-7-15-16(18( 23)24)20-19(25)21-17(15)2 2/h2,4-6,8-9H,3,7,10H2,1H 3,(H,23,24)(H2,20,21,22,2 5); YZUWJJNBVMZPLF-UHFFFAOYSA-N |
COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C (=O)O; COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O) C(O)=O)cc2c1; O=C1NC(C(=O)O)=C(C(=O)N1)C Cc3cc2cc(OCOC)ccc2cc3 |
5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41505 |  W84 CHEMBL167672 |
4 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-16 -14-20(26-23-16)8-6-4-3-5 -7-13-24-19-11-9-18(10-12 -19)21-22-17(2)15-25-21/h 9-12,14,17H,3-8,13,15H2,1 -2H3/t17-/m0/s1; NEAZMARKCJKUMF-KRWDZBQOSA-N |
C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c c2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO 3)C; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@ H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc 3onc(C)c3)cc2; N1=C(OCC1C)c3ccc(OCCCCCCC c2onc(c2)C)cc3 |
5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; WIN I(S); WIN 52084 (S) |
| 41506 |  W85 CHEMBL3990251 ZINC000098209570 |
2 | C15 H14 N2 O6 | InChI=1S/C15H14N2O6/c1-23 -14(21)9-4-2-3-8(7-9)5-6- 10-11(13(19)20)16-15(22)1 7-12(10)18/h2-4,7H,5-6H2, 1H3,(H,19,20)(H2,16,17,18 ,22); RTLRPYDATNEMNB-UHFFFAOYSA-N |
COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O) c1; COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O) C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc c(C(=O)OC)c2 |
5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41507 |  W86 CHEMBL3991171 ZINC000098209571 |
2 | C17 H18 N2 O6 | InChI=1S/C17H18N2O6/c1-25 -16(23)11-8-6-10(7-9-11)4 -2-3-5-12-13(15(21)22)18- 17(24)19-14(12)20/h6-9H,2 -5H2,1H3,(H,21,22)(H2,18, 19,20,24); PWNZPCSVTUHWKU-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C( =O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc (C(=O)OC)cc2; COC(=O)c1ccc(CCCCC2=C(NC(= O)NC2=O)C(O)=O)cc1 |
5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41508 |  W87 CHEMBL3990285 ZINC000098209572 |
2 | C21 H20 N2 O6 | InChI=1S/C21H20N2O6/c1-29 -20(27)15-8-4-6-13-11-12( 9-10-14(13)15)5-2-3-7-16- 17(19(25)26)22-21(28)23-1 8(16)24/h4,6,8-11H,2-3,5, 7H2,1H3,(H,25,26)(H2,22,2 3,24,28); ILXUNLFRSXVJJZ-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C (=O)OC)c2cc3; COC(=O)c1cccc2c1ccc(c2)CCC CC3=C(NC(=O)NC3=O)C(=O)O; COC(=O)c1cccc2 cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41509 |  W88 CHEMBL3990161 ZINC000098209573 |
2 | C20 H18 N2 O6 | InChI=1S/C20H18N2O6/c23-1 7-15(16(19(26)27)21-20(28 )22-17)4-2-1-3-11-5-6-13- 10-14(18(24)25)8-7-12(13) 9-11/h5-10H,1-4H2,(H,24,2 5)(H,26,27)(H2,21,22,23,2 8); DCZIJZIECAAXJK-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C( =O)O)cc2cc3; c1cc2cc(ccc2cc1CCCCC3=C(NC( =O)NC3=O)C(=O)O)C(=O)O; OC(=O)C1=C(CCCCc 2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1 |
5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41510 |  W89 ZINC000040563713 |
1 | C27 H26 N4 O3 | InChI=1S/C27H26N4O3/c32-2 6(21-11-5-4-10-20(21)18-3 1-14-16-34-17-15-31)30-25 -27(33)28-23-13-7-6-12-22 (23)24(29-25)19-8-2-1-3-9 -19/h1-13,25H,14-18H2,(H, 28,33)(H,30,32)/t25-/m1/s 1; NBCFKFUKUXVZQS-RUZDIDTESA-N |
O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4C COCC4)c5ccccc5; c1ccc(cc1)C2=N[C@@H](C(= O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5; O= C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4C COCC4)c5ccccc5; c1ccc(cc1)C2=NC(C(=O)Nc3 c2cccc3)NC(=O)c4ccccc4CN5CCOCC5 |
2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide |
| 41511 |  W8A |
1 | C8 H12 N2 O4 S | InChI=1S/C8H12N2O4S/c1-5( 15-4-6(11)12)7(13)10-3-2- 9-8(10)14/h5H,2-4H2,1H3,( H,9,14)(H,11,12)/t5-/m0/s 1; VUVWCZPJVQECKW-YFKPBYRVSA-N |
C[C@H](SCC(O)=O)C(=O)N1CCNC1=O; C[CH](SC C(O)=O)C(=O)N1CCNC1=O; CC(C(=O)N1CCNC1=O )SCC(=O)O; C[C@@H](C(=O)N1CCNC1=O)SCC(=O )O; CC(C(N1CCNC1=O)=O)SCC(=O)O |
{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid |
| 41512 |  W8B ZINC000008622318 |
1 | C8 H10 Cl N3 O2 | InChI=1S/C8H10ClN3O2/c9-7 -6(5-10-11-8(7)13)12-1-3- 14-4-2-12/h5H,1-4H2,(H,11 ,13); NXBBUGQZWHZSPQ-UHFFFAOYSA-N |
ClC1=C(C=NNC1=O)N2CCOCC2; C1COCCN1C2=C(C (=O)NN=C2)Cl; ClC1=C(C=NNC1=O)N1CCOCC1 |
4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one |
| 41513 |  W8C CHEMBL1439031 ZINC000006492917 |
1 | C12 H13 N3 O S | InChI=1S/C12H13N3OS/c1-2- 8-15-11(13-14-12(15)17)16 -9-10-6-4-3-5-7-10/h2-7H, 1,8-9H2,(H,14,17); HQHVIDWGWBKEJO-UHFFFAOYSA-N |
C=CCn1c(S)nnc1OCc1ccccc1; Sc1nnc(OCc2ccc cc2)n1CC=C; C=CCn1c(nnc1S)OCc2ccccc2 |
5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| 41514 |  W8D |
1 | C10 H13 N5 O | InChI=1S/C10H13N5O/c11-9- 8-10(13-5-12-8)15(6-14-9) 4-7-2-1-3-16-7/h5-7H,1-4, 11H2/t7-/m1/s1; GVRQWFFFCDLKPP-SSDOTTSWSA-N |
C3(CN2C=NC(=C1N=CN=C12)N)CCCO3; c1nc-2c( ncn(c2n1)CC3CCCO3)N; Nc1ncn(C[CH]2CCCO2) c3ncnc13; c1nc-2c(ncn(c2n1)C[C@H]3CCCO3) N; Nc1ncn(C[C@H]2CCCO2)c3ncnc13 |
3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine |
| 41515 |  W8E |
2 | C23 H30 O6 | InChI=1S/C23H30O6/c1-4-27 -20-13-16(8-9-19(20)26-3) 22-18(14-25)17-11-15(7-6- 10-24)12-21(28-5-2)23(17) 29-22/h8-9,11-13,18,22,24 -25H,4-7,10,14H2,1-3H3/t1 8-,22+/m0/s1; NWARZTAQZRDFKR-PGRDOPGGSA-N |
CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc 3[C@@H]2CO; CCOc1cc(ccc1OC)C2C(c3cc(cc(c 3O2)OCC)CCCO)CO; CCOc1cc(ccc1OC)[C@@H]2[ C@H](c3cc(cc(c3O2)OCC)CCCO)CO; CCOc1cc(c cc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO |
3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| 41516 |  W8F ZINC000019415428 |
4 | C9 H13 N O | InChI=1S/C9H13NO/c1-7-3-4 -8(6-10)5-9(7)11-2/h3-5H, 6,10H2,1-2H3; IGAKDRWFTAVNCF-UHFFFAOYSA-N |
COc1cc(CN)ccc1C; Cc1ccc(cc1OC)CN | 1-(3-methoxy-4-methylphenyl)methanamine |
| 41517 |  W8G CHEMBL3318487 ZINC000222800067 |
8 | C10 H13 N5 S | InChI=1S/C10H13N5S/c11-10 -13-8-7(1-2-12-8)9(14-10) 15-3-5-16-6-4-15/h1-2H,3- 6H2,(H3,11,12,13,14); GXASLOKGYHGRQW-UHFFFAOYSA-N |
c1c[nH]c2c1c(nc(n2)N)N3CCSCC3; n1c(nc3c( c1N2CCSCC2)ccn3)N; Nc1nc2[nH]ccc2c(n1)N3 CCSCC3 |
4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| 41518 |  W8H |
1 | C19 H21 Cl O2 S2 | InChI=1S/C19H21ClO2S2/c1- 14-5-9-17(10-6-14)24-18(1 9(21)22)4-2-3-13-23-16-11 -7-15(20)8-12-16/h5-12,18 H,2-4,13H2,1H3,(H,21,22)/ t18-/m0/s1; HVFVCYLTDOVLAM-SFHVURJKSA-N |
Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc 1; Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O) =O)cc1; Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O )O)cc1; Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl) C(=O)O; Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2 )Cl)C(=O)O |
(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid |
| 41519 |  W8I |
2 | C19 H19 Cl2 N5 S | InChI=1S/C19H19Cl2N5S/c1- 19(22)7-9-26(10-8-19)15-1 1-23-18-13(24-15)5-6-16(2 5-18)27-14-4-2-3-12(20)17 (14)21/h2-6,11H,7-10,22H2 ,1H3; ACCDLDCDCLNKCH-UHFFFAOYSA-N |
CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4 Cl)Cl)N; CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc( Cl)c4Cl)ccc3n2; Clc1cccc(Sc2ccc3nc(cnc3n 2)N2CCC(C)(N)CC2)c1Cl |
1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine |
| 41520 |  W8J |
2 | C12 H17 N5 O | InChI=1S/C12H17N5O/c13-11 -10-12(15-7-14-10)17(8-16 -11)4-1-2-9-3-5-18-6-9/h7 -9H,1-6,13H2/t9-/m0/s1; GTHFXQJDSWIMIA-VIFPVBQESA-N |
c1nc-2c(ncn(c2n1)CCCC3CCOC3)N; Nc1ncn(CC C[C@H]2CCOC2)c3ncnc13; Nc1ncn(CCC[CH]2CC OC2)c3ncnc13; c1nc-2c(ncn(c2n1)CCC[C@H]3 CCOC3)N; C(CN2C=NC(=C1N=CN=C12)N)CC3COCC 3 |
3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine |
| 41521 |  W8K ZINC000012379539 |
4 | C9 H10 Br N O | InChI=1S/C9H10BrNO/c1-7(1 2)11-6-8-3-2-4-9(10)5-8/h 2-5H,6H2,1H3,(H,11,12); UVPIDNMBEZYIIU-UHFFFAOYSA-N |
CC(=O)NCc1cccc(c1)Br; CC(=O)NCc1cccc(Br) c1; Brc1cc(CNC(C)=O)ccc1 |
N-[(3-bromophenyl)methyl]acetamide |
| 41522 |  W8L ZINC000146258078 |
2 | C16 H12 Cl N O | InChI=1S/C16H12ClNO/c1-10 -3-2-4-13-14(10)9-15(18-1 6(13)19)11-5-7-12(17)8-6- 11/h2-9H,1H3,(H,18,19); CWBRRAZUVHYFCO-UHFFFAOYSA-N |
Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3; Clc3 ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3; Cc1cccc2 c1C=C(NC2=O)c3ccc(cc3)Cl |
3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one |
| 41523 |  W8M |
2 | C27 H22 Cl2 N2 O3 | InChI=1S/C27H22Cl2N2O3/c1 -3-9-17-10-8-13-20(26(17) 34-23(32)16-33-2)27-30-24 (18-11-4-6-14-21(18)28)25 (31-27)19-12-5-7-15-22(19 )29/h3-8,10-15H,1,9,16H2, 2H3,(H,30,31); XJUOIVVGPFMWJG-UHFFFAOYSA-N |
c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc (c3OC(COC)=O)C\C=C)n4; COCC(=O)Oc1c(CC=C )cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl ; COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc 3Cl)c4ccccc4Cl)CC=C |
2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate |
| 41524 |  W8N |
2 | C14 H17 Br O3 | InChI=1S/C14H17BrO3/c1-9- 4-5-10(6-11(9)15)12(16)7- 14(2,3)8-13(17)18/h4-6H,7 -8H2,1-3H3,(H,17,18); BVFFOIBPIINEQR-UHFFFAOYSA-N |
Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O; Cc1cc c(cc1Br)C(=O)CC(C)(C)CC(=O)O |
5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| 41525 |  W8O |
2 | C21 H26 O6 | InChI=1S/C21H26O6/c1-24-1 7-7-6-14(11-18(17)25-2)20 -16(12-23)15-9-13(5-4-8-2 2)10-19(26-3)21(15)27-20/ h6-7,9-11,16,20,22-23H,4- 5,8,12H2,1-3H3/t16-,20+/m 0/s1; UVPCDEDIFJYIPT-OXJNMPFZSA-N |
COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[C H]2CO; COc1ccc(cc1OC)[C@@H]2[C@H](c3cc(c c(c3O2)OC)CCCO)CO; COc1ccc(cc1OC)[C@H]2O c3c(OC)cc(CCCO)cc3[C@@H]2CO; COc1ccc(cc1 OC)C2C(c3cc(cc(c3O2)OC)CCCO)CO |
3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| 41526 |  W8P |
1 | C23 H22 N6 O3 S | InChI=1S/C23H22N6O3S/c1-3 3-23(29(32)16-31)14-28-21 -9-8-18(12-20(21)25-26-28 )5-2-17-3-6-19(7-4-17)13- 27-11-10-24-22(27)15-30/h 3-4,6-12,16,23,30,32H,13- 15H2,1H3/t23-/m1/s1; PDKPBTURFVUWEE-HSZRJFAPSA-N |
CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc 4CO)N(C=O)O; c2(ccc1n(CC(SC)N(O)C=O)nnc1 c2)C#Cc4ccc(Cn3ccnc3CO)cc4; CS[CH](Cn1nn c2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C =O; CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4 ccnc4CO)cc3)N(O)C=O; CS[C@H](Cn1c2ccc(cc 2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O |
N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide |
| 41527 |  W8R CHEMBL55483 DB08727 |
1 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-16 -14-20(26-23-16)8-6-4-3-5 -7-13-24-19-11-9-18(10-12 -19)21-22-17(2)15-25-21/h 9-12,14,17H,3-8,13,15H2,1 -2H3/t17-/m1/s1; NEAZMARKCJKUMF-QGZVFWFLSA-N |
Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](C O3)C; C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc( C)c3)cc2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3 =NC(CO3)C; N1=C(OCC1C)c3ccc(OCCCCCCCc2on c(c2)C)cc3; C[C@@H]1COC(=N1)c2ccc(OCCCCC CCc3onc(C)c3)cc2 |
5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE; COMPOUND I(R) |
| 41528 |  W8S CHEMBL4567991 |
2 | C26 H24 N4 O4 | InChI=1S/C26H24N4O4/c1-29 -24(13-21(28-29)16-8-5-9- 20(10-16)34-2)27-22-11-19 (31)12-23(32)25(22)26(33) 30-14-17-6-3-4-7-18(17)15 -30/h3-13,27,31-32H,14-15 H2,1-2H3; ZXMXRXCCHDGDFA-UHFFFAOYSA-N |
Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(= O)N4Cc5c(C4)cccc5)O; COc1cccc(c1)c2cc(Nc 3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2; Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O) N4Cc5ccccc5C4)O)O |
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone |
| 41529 |  W8T |
1 | C18 H19 N O3 | InChI=1S/C18H19NO3/c20-18 (21)16-11-12-19(14-7-3-1- 4-8-14)17(16)13-22-15-9-5 -2-6-10-15/h1-10,16-17H,1 1-13H2,(H,20,21)/t16-,17- /m0/s1; ZUZAMWXPEJPXLO-IRXDYDNUSA-N |
c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O; OC( =O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3; c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C (=O)O; O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1 ; OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc 3 |
(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid |
| 41530 |  W8U |
1 | C21 H20 Cl N7 O | InChI=1S/C21H20ClN7O/c22- 20-15(2-1-7-23-20)13-19-2 8-27-18-12-14(4-9-29(18)1 9)17-3-8-24-21(26-17)25-1 6-5-10-30-11-6-16/h1-4,7- 9,12,16H,5-6,10-11,13H2,( H,24,25,26); UQRPUOPKEWNJNL-UHFFFAOYSA-N |
c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4) NC5CCOCC5; Clc1ncccc1Cc1nnc2cc(ccn21)c1n c(ncc1)NC1CCOCC1; Clc1ncccc1Cc2nnc3cc(cc n23)c4ccnc(NC5CCOCC5)n4 |
(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine |
| 41531 |  W8V CHEMBL4470402 |
2 | C26 H24 N4 O3 | InChI=1S/C26H24N4O3/c1-16 -7-3-6-10-20(16)21-13-24( 29(2)28-21)27-22-11-19(31 )12-23(32)25(22)26(33)30- 14-17-8-4-5-9-18(17)15-30 /h3-13,27,31-32H,14-15H2, 1-2H3; XDFDFUJTCOCLHM-UHFFFAOYSA-N |
Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4C c5ccccc5C4)O)O; c3(O)cc(c(C(=O)N1Cc2c(C1 )cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O; Cn 1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3 )c5ccccc5C |
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone |
| 41532 |  W8W ZINC000000343307 |
1 | C5 H5 Br N2 O2 | InChI=1S/C5H5BrN2O2/c1-8- 2-3(6)4(9)7-5(8)10/h2H,1H 3,(H,7,9,10); PIVKLKRNXWUHSD-UHFFFAOYSA-N |
CN1C=C(Br)C(=O)NC1=O; O=C1NC(=O)N(C)C=C1 Br; CN1C=C(C(=O)NC1=O)Br |
5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione |
| 41533 |  W8X CHEMBL4128992 ZINC000096174853 |
2 | C16 H13 Br Cl N O4 | InChI=1S/C16H13BrClNO4/c1 7-11-3-1-10(2-4-11)8-19-1 6(22)13-6-5-12(18)7-14(13 )23-9-15(20)21/h1-7H,8-9H 2,(H,19,22)(H,20,21); PAOIFRPAIJVWIK-UHFFFAOYSA-N |
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2; Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O ; c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)B r |
{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid |
| 41534 |  W8Y CHEMBL4449977 |
2 | C24 H21 N5 O3 | InChI=1S/C24H21N5O3/c1-28 -22(12-18(27-28)15-6-3-2- 4-7-15)26-19-10-17(30)11- 21(31)23(19)24(32)29-13-1 6-8-5-9-25-20(16)14-29/h2 -12,26,30-31H,13-14H2,1H3; BMYNNJVPFOZAKG-UHFFFAOYSA-N |
c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4 ccccc4)nn5C)O)O; Cn1c(cc(n1)c2ccccc2)Nc3 cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O; Cn1nc(cc 1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccc cc5 |
(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone |
| 41535 |  W8Z CHEMBL3991250 ZINC000098209574 |
2 | C19 H18 N2 O6 | InChI=1S/C19H18N2O6/c1-26 -10-27-15-9-12-5-3-2-4-11 (12)8-13(15)6-7-14-16(18( 23)24)20-19(25)21-17(14)2 2/h2-5,8-9H,6-7,10H2,1H3, (H,23,24)(H2,20,21,22,25); UIWLSMYBMFEGSE-UHFFFAOYSA-N |
COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O )=O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc cc2cc3OCOC; COCOc1cc2ccccc2cc1CCC3=C(NC( =O)NC3=O)C(=O)O |
5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 41536 |  W90 ZINC000000101009 |
2 | C13 H15 Cl2 N O3 | InChI=1S/C13H15Cl2NO3/c1- 13(2,7-12(18)19)6-11(17)1 6-10-4-8(14)3-9(15)5-10/h 3-5H,6-7H2,1-2H3,(H,16,17 )(H,18,19); RHQOVBPVXKPJBH-UHFFFAOYSA-N |
CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1; C C(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O; Cl c1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1 |
5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid |
| 41537 |  W91 CHEMBL143305 DB08728 |
2 | C16 H16 Cl2 N2 O3 | InChI=1S/C16H16Cl2N2O3/c1 -10-7-12(23-20-10)3-2-5-2 1-15-13(17)8-11(9-14(15)1 8)16-19-4-6-22-16/h7-9H,2 -6H2,1H3; TUGBWRGTMLOFAX-UHFFFAOYSA-N |
Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl; Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1; Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3 |
5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE; WIN56291 |
| 41538 |  W92 |
3 | C7 H9 N O5 | InChI=1S/C7H9NO5/c8-7(6(1 1)12)1-13-4-2(3(4)7)5(9)1 0/h2-4H,1,8H2,(H,9,10)(H, 11,12)/t2?,3-,4+,7+/m1/s1; YASVRZWVUGJELU-BXPDIHNCSA-N |
N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O; C1C(C2C(C2O1)C(=O)O)(C(=O)O)N; N[C@]1(CO [C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O; C1[ C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O) O)N |
(1R,4R,5S,6R)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid |
| 41539 |  W93 ZINC000036949536 |
1 | C9 H13 N O2 | InChI=1S/C9H13NO2/c1-12-8 -4-2-3-7(5-8)9(10)6-11/h2 -5,9,11H,6,10H2,1H3/t9-/m 0/s1; HAHLSZOSVFWLMM-VIFPVBQESA-N |
COc1cccc(c1)[C@@H](N)CO; COc1cccc(c1)C(C O)N; COc1cccc(c1)[C@H](CO)N; COc1cc(ccc1 )C(N)CO; COc1cccc(c1)[CH](N)CO |
(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol |
| 41540 |  W94 CHEMBL2147710 ZINC000095607136 |
2 | C23 H28 F3 N5 O S | InChI=1S/C23H28F3N5OS/c24 -23(25,26)21-13-20(31(28- 21)17-4-2-1-3-5-17)16-6-8 -29(9-7-16)18-12-19(27-14 -18)22(32)30-10-11-33-15- 30/h1-5,13,16,18-19,27H,6 -12,14-15H2/t18-,19-/m0/s 1; CYNIHEXFNGMKLP-OALUTQOASA-N |
c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C 4CC(NC4)C(=O)N5CCSC5; FC(F)(F)c1cc([C@H] 2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4 )n(n1)c5ccccc5; FC(F)(F)c1cc([CH]2CCN(CC 2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccc cc5; c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN( CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5; O=C(N 1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F) (F)F)CC4)C5 |
[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone |
| 41541 |  W95 ZINC000095079889 |
1 | C15 H24 O4 | InChI=1S/C15H24O4/c1-8(2) 10-5-4-9(3)6-13(10)19-15( 18)12-7-11(12)14(16)17/h8 -13H,4-7H2,1-3H3,(H,16,17 )/t9-,10+,11+,12+,13-/m1/ s1; ZJAOAVRRNBJCLX-QNWJLWSRSA-N |
CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C; O=C (OC1CC(C)CCC1C(C)C)C1CC1C(=O)O; C[C@@H]1 CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C( =O)O)C(C)C; CC(C)[C@@H]1CC[C@@H](C)C[C@H ]1OC(=O)[C@H]2C[C@@H]2C(O)=O; CC(C)[CH]1 CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O |
(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid |
| 41542 |  W96 |
1 | C14 H11 N3 | InChI=1S/C14H11N3/c1-2-4- 13-11(3-1)9-16-10-14(13)1 7-12-5-7-15-8-6-12/h1-10H ,(H,15,17); FLAHEXULHVZYHT-UHFFFAOYSA-N |
c1ccc2c(c1)cncc2Nc3ccncc3; N(c1ccncc1)c2 cncc3ccccc23 |
N-pyridin-4-ylisoquinolin-4-amine |
| 41543 |  W97 CHEMBL3039529 DB12209 ZINC000095627912 |
1 | C12 H14 N4 O | InChI=1S/C12H14N4O/c1-4-8 -7-13-10-11(14-8)16(12(17 )15-10)9(5-2)6-3/h1,7,9H, 5-6H2,2-3H3,(H,13,15,17); RSQGZEAXODVTOL-UHFFFAOYSA-N |
CCC(CC)n1c2c(ncc(n2)C#C)nc1O; CCC(CC)n1c (O)nc2ncc(nc12)C#C; C#Cc1cnc2c(n1)n(c(n2 )O)C(CC)CC |
6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
| 41544 |  W98 |
1 | C9 H13 N O2 S2 | InChI=1S/C9H13NO2S2/c1-14 (11,12)10(8-4-5-8)7-9-3-2 -6-13-9/h2-3,6,8H,4-5,7H2 ,1H3; NMSMYGVMMBHOAS-UHFFFAOYSA-N |
O=S(C)(=O)N(Cc1cccs1)C1CC1; CS(=O)(=O)N( Cc1cccs1)C2CC2; C[S](=O)(=O)N(Cc1sccc1)C 2CC2 |
N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide |
| 41545 |  W99 |
8 | C18 H21 N3 O3 S | InChI=1S/C18H21N3O3S/c1-1 1-5-12(2)8-21(7-11)17(22) 14-9-25-18(20-14)19-13-3- 4-15-16(6-13)24-10-23-15/ h3-4,6,9,11-12H,5,7-8,10H 2,1-2H3,(H,19,20)/t11-,12 +; UBMOUBBRNPNZPM-TXEJJXNPSA-N |
CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OC O4)C; C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc( Nc3ccc4OCOc4c3)n2; C[CH]1C[CH](C)CN(C1)C (=O)c2csc(Nc3ccc4OCOc4c3)n2; C[C@@H]1C[C @@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO 4)C |
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone |
| 41546 |  W9A CHEMBL5083918 |
2 | C17 H28 F N O2 | InChI=1S/C17H28FNO2/c1-3- 5-13(6-4-2)12-21-17-11-14 (7-8-15(17)18)16(20)9-10- 19/h7-8,11,13,16,20H,3-6, 9-10,12,19H2,1-2H3/t16-/m 1/s1; WDYVEMOTVIKKNU-MRXNPFEDSA-N |
C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN; CCCC( CCC)COc1cc(ccc1F)[CH](O)CCN; CCCC(CCC)CO c1cc(ccc1F)C(CCN)O; CCCC(CCC)COc1cc(ccc1 F)[C@@H](CCN)O; CCCC(CCC)COc1cc(ccc1F)[C @H](O)CCN |
(1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol |
| 41547 |  W9B |
2 | C17 H23 F3 O4 | InChI=1S/C17H23F3O4/c1-14 (2,3)9-7-10(15(4,5)6)12(2 1)11(8-9)16(24,13(22)23)1 7(18,19)20/h7-8,21,24H,1- 6H3,(H,22,23)/t16-/m1/s1; ZEMDUTKBHNQQIG-MRXNPFEDSA-N |
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(= O)O)(C(F)(F)F)O; OC(c1cc(cc(c1O)C(C)(C)C )C(C)(C)C)(C(=O)O)C(F)(F)F; CC(C)(C)c1cc (c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)( C)C; CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)( F)F)O)O)C(C)(C)C; CC(C)(C)c1cc(c(O)c(c1) [C](O)(C(O)=O)C(F)(F)F)C(C)(C)C |
(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid |
| 41548 |  W9C |
0 | C27 H41 O8 | InChI=1S/C27H42O8/c1-13(2 )19-8-16-9-25(11-28)18-7- 6-14(3)17(18)10-26(16,27( 19,25)24(31)32)12-34-23-2 1(30)20(29)22(33-5)15(4)3 5-23/h11,13-23,29-30H,6-1 0,12H2,1-5H3,(H,31,32)/p- 1/t14-,15-,16+,17-,18-,19 +,20+,21+,22-,23+,25+,26+ ,27+/m1/s1; DIBGPTPYRVEPSP-LFCZXAENSA-M |
CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)[O-] )C(C)C)COC5C(C(C(C(O5)C)OC)O)O; C[C@@H]1 CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@H]([C@ @]3([C@@]2(C4)C=O)C(=O)[O-])C(C)C)CO[C@@ H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O ; CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH]( C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C([ O-])=O)C=O)[CH](O)[CH]1O; CO[C@@H]1[C@@H ](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C @H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C ([O-])=O)C=O)[C@@H](O)[C@@H]1O; CC(C)C1C C2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C( O)C2O)C13C([O-])=O |
(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate |
| 41549 |  W9D CHEMBL4748154 |
2 | C24 H22 N6 O4 | InChI=1S/C24H22N6O4/c1-24 (2)18-10-15(8-9-16(18)22( 32)34-24)27-23-25-11-17(2 1-30-26-13-33-21)20(29-23 )28-19(12-31)14-6-4-3-5-7 -14/h3-11,13,19,31H,12H2, 1-2H3,(H2,25,27,28,29)/t1 9-/m1/s1; RVSSNRBUPQUIEG-LJQANCHMSA-N |
CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4cc ccc4)n3)c5ocnn5)cc12; CC1(c2cc(ccc2C(=O) O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco 5)C; CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC (CO)c4ccccc4)c5nnco5)C; c1cc(cc2c1C(OC2( C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc 5; CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO) c4ccccc4)n3)c5ocnn5)cc12 |
5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one |
| 41550 |  W9E ZINC000012650621 |
2 | C8 H7 F3 N2 O | InChI=1S/C8H7F3N2O/c9-8(1 0,11)6-3-1-5(2-4-6)7(12)1 3-14/h1-4,14H,(H2,12,13); QCVFLUSIBKAKPC-UHFFFAOYSA-N |
c1cc(ccc1C(=N)NO)C(F)(F)F; [H]/N=C(\c1cc c(cc1)C(F)(F)F)/NO; ONC(=N)c1ccc(cc1)C(F )(F)F; FC(F)(F)c1ccc(cc1)C(=N)NO |
N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide |
| 41551 |  W9F |
1 | C11 H8 Cl2 N2 O2 S | InChI=1S/C11H8Cl2N2O2S/c1 -11(5-2-3-6(12)7(13)4-5)8 (16)14-10(18)15-9(11)17/h 2-4H,1H3,(H2,14,15,16,17, 18); VFBNGIYTHHJIJA-UHFFFAOYSA-N |
CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1; C C1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl; CC 1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2 |
5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione |
| 41552 |  W9G CHEMBL5186186 |
2 | C17 H35 N O6 | InChI=1S/C17H35NO6/c1-24- 10-8-6-4-2-3-5-7-9-18-13- 11-17(23,12-19)16(22)15(2 1)14(13)20/h13-16,18-23H, 2-12H2,1H3/t13-,14-,15+,1 6-,17-/m0/s1; OJZIBLPPMMRULX-KSWRQPAISA-N |
COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C @H]1O)O)O)(CO)O; COCCCCCCCCCNC1CC(C(C(C1 O)O)O)(CO)O; N(C1CC(C(C(C1O)O)O)(O)CO)CC CCCCCCCOC; COCCCCCCCCCN[C@H]1C[C@](O)(CO )[C@@H](O)[C@H](O)[C@H]1O; COCCCCCCCCCN[ CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol |
| 41553 |  W9H |
2 | C17 H13 N O2 S | InChI=1S/C17H13NO2S/c19-1 7(20)16-15(13-9-5-2-6-10- 13)18-14(21-16)11-12-7-3- 1-4-8-12/h1-10H,11H2,(H,1 9,20); MKDPSENJELZGTK-UHFFFAOYSA-N |
OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3; c1ccc( cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3; O=C(O)c1 sc(Cc2ccccc2)nc1c1ccccc1 |
2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid |
| 41554 |  W9I ZINC000008700532 |
2 | C5 H6 Br N3 | InChI=1S/C5H6BrN3/c6-4-1- 2-5(9-7)8-3-4/h1-3H,7H2,( H,8,9); QYQLEYTXFMOLEI-UHFFFAOYSA-N |
NNc1ccc(Br)cn1; Brc1cnc(NN)cc1; c1cc(ncc 1Br)NN |
5-bromo-2-hydrazinylpyridine |
| 41555 |  W9J ZINC000002087308 |
1 | C6 H12 N2 O3 S | InChI=1S/C6H12N2O3S/c1-12 -3-2-4(5(9)10)8-6(7)11/h4 H,2-3H2,1H3,(H,9,10)(H3,7 ,8,11)/t4-/m0/s1; DEWDMTSMCKXBNP-BYPYZUCNSA-N |
CSCC[C@H](NC(N)=O)C(O)=O; CSCCC(C(=O)O)N C(=O)N; NC(NC(C(O)=O)CCSC)=O; CSCC[C@@H] (C(=O)O)NC(=O)N; CSCC[CH](NC(N)=O)C(O)=O |
N-carbamoyl-L-methionine |
| 41556 |  W9K |
1 | C13 H11 N O3 S2 | InChI=1S/C13H11NO3S2/c15- 9-3-1-8(2-4-9)10-7-13(5-6 -18-10)11(16)14-12(17)19- 13/h1-4,7,15H,5-6H2,(H,14 ,16,17)/t13-/m1/s1; VJAVMIFSWYAVBZ-CYBMUJFWSA-N |
c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O; Oc 1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O; Oc 1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O; Oc1ccc (cc1)C2=C[C]3(CCS2)SC(=O)NC3=O; c1cc(ccc 1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O |
(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione |
| 41557 |  W9L ZINC000000395065 |
2 | C13 H14 N2 O | InChI=1S/C13H14N2O/c1-2-1 4-13(16)15-12-9-5-7-10-6- 3-4-8-11(10)12/h3-9H,2H2, 1H3,(H2,14,15,16); SMNYGFHWZXVHCR-UHFFFAOYSA-N |
CCNC(=O)Nc1cccc2c1cccc2; CCNC(=O)Nc1cccc 2ccccc12; O=C(NCC)Nc2cccc1ccccc12 |
1-ethyl-3-naphthalen-1-ylurea |
| 41558 |  W9M CHEMBL278489 ZINC000000057287 |
2 | C9 H10 Cl2 N2 O | InChI=1S/C9H10Cl2N2O/c1-1 3(2)9(14)12-6-3-4-7(10)8( 11)5-6/h3-5H,1-2H3,(H,12, 14); XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1; CN(C)C(=O)N c1ccc(c(c1)Cl)Cl; Clc1ccc(NC(=O)N(C)C)cc 1Cl |
3-(3,4-dichlorophenyl)-1,1-dimethyl-urea |
| 41559 |  W9N |
1 | C31 H33 N7 O2 | InChI=1S/C31H33N7O2/c1-5- 28(39)37-21-7-8-22(37)14- 23(13-21)38-31-29(19(3)32 -16-33-31)30(35-38)20-6-1 1-27(18(2)12-20)40-24-9-1 0-26-25(15-24)34-17-36(26 )4/h6,9-12,15-17,21-23H,5 ,7-8,13-14H2,1-4H3/t21-,2 2+,23+; HOVNOYPBTGQGSF-JKHIJQBDSA-N |
CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc (Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37; CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3 )c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; CCC(=O) N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c( n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; Cn1cn c2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21 )C1CC2CCC(C1)N2C(=O)CC; CCC(=O)N1[C@H]2C C[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C )cnc6c5)c(C)c4)c7c(C)ncnc37 |
1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one |
| 41560 |  W9O |
1 | C11 H24 N4 | InChI=1S/C11H24N4/c1-12-6 -10-4-2-3-5-11(10)7-15-9- 13-8-14-15/h10-14H,2-9H2, 1H3/t10-,11+/m1/s1; RTSPEIWHIPINSG-MNOVXSKESA-N |
CNC[CH]1CCCC[CH]1CN2CNCN2; CNCC1CCCCC1CN 2CNCN2; CNCC1CCCCC1CN1CNCN1; CNC[C@H]1CC CC[C@H]1CN2CNCN2 |
N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine |
| 41561 |  W9P CHEMBL5186609 |
2 | C20 H31 N7 O7 | InChI=1S/C20H31N7O7/c28-1 1-20(32)10-15(17(29)18(30 )19(20)31)22-8-4-2-1-3-7- 21-14-6-5-13(9-16(14)27(3 3)34)26-12-23-24-25-26/h5 -6,9,12,15,17-19,21-22,28 -32H,1-4,7-8,10-11H2/t15- ,17-,18+,19-,20-/m0/s1; AEVYKERIFGNKMO-UVBQOVKKSA-N |
c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCN[ C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO )O; OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[ N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@ @H]1O; N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCC Nc2ccc(cc2[N+](=O)[O-])n3cnnn3; c1cc(c(c c1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C( C3O)O)O)(CO)O; OC[C]1(O)C[CH](NCCCCCCNc2 ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH]( O)[CH]1O |
(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol |
| 41562 |  W9Q |
1 | C16 H16 Cl N O3 | InChI=1S/C16H16ClNO3/c1-7 -10-6-11(12(7)16(19)20)13 -14(18-21-15(10)13)8-2-4- 9(17)5-3-8/h2-5,7,10-13,1 5H,6H2,1H3,(H,19,20)/t7-, 10+,11-,12+,13+,15+/m0/s1; DIXBEPXHIWBAHY-APLPMICTSA-N |
C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2O N=C3c4ccc(Cl)cc4; O=C(O)C1C2CC(C1C)C1ON= C(C21)c1ccc(Cl)cc1; C[C@H]1[C@H]2C[C@@H] ([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(c c4)Cl; CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(c c4)Cl; C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)= O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4 |
(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid |
| 41563 |  W9R |
1 | C14 H15 Cl2 N O3 | InChI=1S/C14H15Cl2NO3/c15 -8-5-9(16)7-10(6-8)17-13( 18)11-3-1-2-4-12(11)14(19 )20/h5-7,11-12H,1-4H2,(H, 17,18)(H,19,20)/t11-,12+/ m0/s1; VSMUYYFJVFSVCA-NWDGAFQWSA-N |
OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl) c2; c1c(cc(cc1Cl)Cl)NC(=O)C2CCCCC2C(=O)O ; OC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc2cc(Cl) cc(Cl)c2; c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC CC[C@H]2C(=O)O |
(1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid |
| 41564 |  W9S CHEMBL222396 ZINC000005157081 |
2 | C7 H15 N O5 | InChI=1S/C7H15NO5/c8-3-1- 7(13,2-9)6(12)5(11)4(3)10 /h3-6,9-13H,1-2,8H2/t3-,4 -,5+,6-,7-/m0/s1; VDLOJRUTNRJDJO-ZYNSJIGGSA-N |
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O) O)O)O)N; N[C@H]1C[C@](O)(CO)[C@@H](O)[C@ H](O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)N; N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O; NC1C(C(C(C(CO)(C1)O)O)O)O |
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 41565 |  W9T |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4-6(16)7(17)8(18)11(21-4) 22-9-5(2-14)23-12(20,3-15 )10(9)19/h4-11,13-20H,1-3 H2/t4-,5-,6+,7+,8-,9-,10+ ,11+,12-/m1/s1; JCQLYHFGKNRPGE-FCVZTGTOSA-N |
OC[CH]1O[CH](O[CH]2[CH](CO)O[C](O)(CO)[C H]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@ H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O )[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O 1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O; C([C@@H] 1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[ C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O; OC 2C(OC1OC(CO)C(O)C(O)C1O)C(OC2(O)CO)CO |
4-O-beta-D-galactopyranosyl-beta-D-fructofuranose |
| 41566 |  W9U |
1 | C12 H22 N2 O2 | InChI=1S/C12H22N2O2/c15-1 2(10-4-2-1-3-5-10)14-8-6- 11(13-16)7-9-14/h10-11,13 ,16H,1-9H2; BVXVXAAIOFQKMZ-UHFFFAOYSA-N |
C1CCC(CC1)C(=O)N2CCC(CC2)NO; ONC1CCN(CC1 )C(=O)C2CCCCC2; O=C(C1CCCCC1)N1CCC(NO)CC 1 |
cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone |
| 41567 |  W9V CHEMBL5173263 |
4 | C21 H32 N6 O7 | InChI=1S/C21H32N6O7/c28-1 3-21(32)12-16(18(29)19(30 )20(21)31)23-8-4-2-1-3-7- 22-15-6-5-14(11-17(15)27( 33)34)26-24-9-10-25-26/h5 -6,9-11,16,18-20,22-23,28 -32H,1-4,7-8,12-13H2/t16- ,18-,19+,20-,21-/m0/s1; BJRWBFFORRYEBK-RQUKQETFSA-N |
c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC 3CC(C(C(C3O)O)O)(CO)O; c1cc(c(cc1n2nccn2 )[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H] ([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O)C[CH ](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3) [CH](O)[CH](O)[CH]1O; OC[C@@]1(O)C[C@H]( NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C @H](O)[C@@H](O)[C@@H]1O; N(C1CC(C(C(C1O) O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2 )n3nccn3 |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol |
| 41568 |  W9W |
1 | C17 H19 N O3 S | InChI=1S/C17H19NO3S/c19-1 5(13-7-4-8-14(13)17(20)21 )18-16-12(9-10-22-16)11-5 -2-1-3-6-11/h1-3,5-6,12,2 2H,4,7-10H2,(H,18,19)(H,2 0,21)/t12-/m1/s1; XDQKNESBEHMSDU-GFCCVEGCSA-N |
c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O ; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3 ccccc3; O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1c cccc1; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C @@H]2c3ccccc3 |
2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 41569 |  W9X |
1 | C23 H25 N7 O2 | InChI=1S/C23H25N7O2/c1-12 -5-6-17(31)13(2)20(12)30- 21(24)18(19-22(30)27-15(4 )14(3)26-19)23(32)28-9-10 -29-16(11-28)7-8-25-29/h5 -8,31H,9-11,24H2,1-4H3; BGGQMRVFAYRPSL-UHFFFAOYSA-N |
Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C 3)c5nc(C)c(C)nc25; Cc1ccc(c(c1n2c(c(c3c2 nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O |
[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone |
| 41570 |  W9Y CHEMBL5196220 |
4 | C21 H32 N6 O7 | InChI=1S/C21H32N6O7/c28-1 3-21(32)12-16(18(29)19(30 )20(21)31)23-8-4-2-1-3-7- 22-15-6-5-14(11-17(15)27( 33)34)26-10-9-24-25-26/h5 -6,9-11,16,18-20,22-23,28 -32H,1-4,7-8,12-13H2/t16- ,18-,19+,20-,21-/m0/s1; XQDBSGWKEMRNGZ-RQUKQETFSA-N |
OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]( [O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1 O; N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])= O)C3C(O)C(C(C(C3)(CO)O)O)O; c1cc(c(cc1n2 ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]( [C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O )C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3c cnn3)[CH](O)[CH](O)[CH]1O; c1cc(c(cc1n2c cnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O )O)(CO)O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol |
| 41571 |  W9Z CHEMBL2431819 |
1 | C20 H17 N7 | InChI=1S/C20H17N7/c1-13(1 4-5-6-17-15(10-14)4-3-9-2 1-17)20-24-23-19-8-7-18(2 5-27(19)20)16-11-22-26(2) 12-16/h3-13H,1-2H3/t13-/m 0/s1; VQYHPUHKYSSEOB-ZDUSSCGKSA-N |
CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn (c5)C; C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3 nc(cc4)c5cnn(c5)C; n1nc4ccc(nn4c1C(c3cc2 cccnc2cc3)C)c5cn(nc5)C; C[CH](c1ccc2nccc c2c1)c3nnc4ccc(nn34)c5cnn(C)c5; C[C@@H]( c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5 |
6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline |
| 41572 |  WA0 ZINC000009156388 |
1 | C11 H13 N3 | InChI=1S/C11H13N3/c12-10( 8-11-13-6-7-14-11)9-4-2-1 -3-5-9/h1-7,10H,8,12H2,(H ,13,14)/t10-/m1/s1; UILZJHCFDFUHKX-SNVBAGLBSA-N |
c1ccc(cc1)[C@@H](Cc2[nH]ccn2)N; c1ccc(cc 1)C(Cc2[nH]ccn2)N; NC(Cc1ncc[NH]1)c1cccc c1; N[C@H](Cc1[nH]ccn1)c2ccccc2; N[CH](C c1[nH]ccn1)c2ccccc2 |
(1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine |
| 41573 |  WA1 CHEMBL505661 ZINC000000073715 |
2 | C9 H8 N4 O S | InChI=1S/C9H8N4OS/c14-9(1 2-8-6-10-13-15-8)11-7-4-2 -1-3-5-7/h1-6H,(H2,11,12, 14); HFCYZXMHUIHAQI-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)Nc2cnns2; O=C(Nc1snnc1)N c2ccccc2; O=C(Nc1ccccc1)Nc2snnc2 |
1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea; THIDIAZURON |
| 41574 |  WA2 ZINC000000057292 |
2 | C10 H15 N5 O | InChI=1S/C10H15N5O/c1-7(4 -16)2-3-11-9-8-10(13-5-12 -8)15-6-14-9/h5-7,16H,2-4 H2,1H3,(H2,11,12,13,14,15 )/t7-/m1/s1; XXFACTAYGKKOQB-SSDOTTSWSA-N |
CC(CCNc1c2c(nc[nH]2)ncn1)CO; C[C@H](CCNc 1c2c(nc[nH]2)ncn1)CO; C[CH](CO)CCNc1ncnc 2nc[nH]c12; C[C@@H](CO)CCNc1ncnc2nc[nH]c 12; n1c(c2c(nc1)ncn2)NCCC(C)CO |
(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol |
| 41575 |  WA3 |
4 | C42 H68 N6 O27 S4 | InChI=1S/C42H68N6O27S4/c4 9-5-15-21(53)27(59)33(65) 39(71-15)78-41-35(67)29(6 1)23(55)17(73-41)9-76-7-1 1-1-47(45-43-11)3-13-19(5 1)25(57)31(63)37(69-13)75 -38-32(64)26(58)20(52)14( 70-38)4-48-2-12(44-46-48) 8-77-10-18-24(56)30(62)36 (68)42(74-18)79-40-34(66) 28(60)22(54)16(6-50)72-40 /h1-2,13-42,49-68H,3-10H2 /t13-,14-,15-,16+,17-,18- ,19-,20-,21+,22+,23-,24-, 25+,26+,27+,28+,29+,30+,3 1-,32-,33-,34-,35-,36-,37 -,38-,39+,40+,41+,42+/m1/ s1; BEFBDKWEVXNDEF-GYSUOSJOSA-N |
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C [C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H ]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@ H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)n n6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@ H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H] 2O)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1C[C @@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H] 3[C@@H]([C@H]([C@@H]([C@H](O3)Cn4cc(nn4) CSC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)S [C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O )O)O)O)O)O)O)O)O)O)O)CSC[C@@H]7[C@H]([C@ @H]([C@H]([C@@H](O7)S[C@H]8[C@@H]([C@H]( [C@H]([C@H](O8)CO)O)O)O)O)O)O; c1c(nnn1C C2C(C(C(C(O2)OC3C(C(C(C(O3)Cn4cc(nn4)CSC C5C(C(C(C(O5)SC6C(C(C(C(O6)CO)O)O)O)O)O) O)O)O)O)O)O)O)CSCC7C(C(C(C(O7)SC8C(C(C(C (O8)CO)O)O)O)O)O)O; OC[CH]1O[CH](S[CH]2O [CH](CSCc3cn(C[CH]4O[CH](O[CH]5O[CH](Cn6 cc(CSC[CH]7O[CH](S[CH]8O[CH](CO)[CH](O)[ CH](O)[CH]8O)[CH](O)[CH](O)[CH]7O)nn6)[C H](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O) nn3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[ CH]1O; C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C( C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC (C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C( SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8 |
(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol |
| 41576 |  WA4 |
1 | C11 H5 F6 N O S2 | InChI=1S/C11H5F6NOS2/c12- 10(13,14)20-6-4-7(21-11(1 5,16)17)9(19)8-5(6)2-1-3- 18-8/h1-4,19H; LXUZVSQMUCQOSQ-UHFFFAOYSA-N |
c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F; Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12; FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O |
5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol |
| 41577 |  WA5 |
1 | C16 H12 F2 N4 O3 | InChI=1S/C16H12F2N4O3/c17 -9-4-3-8(11(18)6-9)7-21-1 5(23)12-13(19)10-2-1-5-20 -14(10)22(25)16(12)24/h1- 6,12,19,25H,7H2,(H,21,23) /b19-13+/t12-/m1/s1; KQQAEMXQZXBXSU-MCMJHOFTSA-N |
ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N) c3cccnc13; c1cc2c(nc1)N(C(=O)C(C2=N)C(=O )NCc3ccc(cc3F)F)O; ON1C(=O)[CH](C(=O)NCc 2ccc(F)cc2F)C(=N)c3cccnc13; [H]/N=C/1\c2 cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O |
4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide |
| 41578 |  WA6 |
1 | C11 H14 N O5 P | InChI=1S/C11H14NO5P/c12-1 1(10(13)14,7-1-2-7)8-3-5- 9(6-4-8)18(15,16)17/h3-7H ,1-2,12H2,(H,13,14)(H2,15 ,16,17)/t11-/m0/s1; IGODGTDUQSMDQU-NSHDSACASA-N |
c1cc(ccc1[C@@](C2CC2)(C(=O)O)N)P(=O)(O)O ; N[C@](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O )=O; c1cc(ccc1C(C2CC2)(C(=O)O)N)P(=O)(O) O; N[C](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O )=O |
(2S)-2-azanyl-2-cyclopropyl-2-(4-phosphonophenyl)ethanoic acid |
| 41579 |  WA7 CHEMBL5188815 |
2 | C17 H26 N6 O7 | InChI=1S/C17H26N6O7/c18-2 2-21-10-3-4-11(13(7-10)23 (29)30)19-5-1-2-6-20-12-8 -17(28,9-24)16(27)15(26)1 4(12)25/h3-4,7,12,14-16,1 9-20,24-28H,1-2,5-6,8-9H2 /t12-,14-,15+,16-,17-/m0/ s1; XGHNPDUMSGEFTQ-RKOFLFEYSA-N |
OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-]) =O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; OC[ C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-]) =O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O ; N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N -])C2C(C(C(C(C2)(CO)O)O)O)O; c1cc(c(cc1N =[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C 2O)O)O)(CO)O; c1cc(c(cc1N=[N+]=[N-])[N+] (=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H] ([C@H]2O)O)O)(CO)O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol |
| 41580 |  WA8 ZINC000045000811 |
2 | C13 H16 N2 O2 | InChI=1S/C13H16N2O2/c1-3- 8-14(9-4-2)13(17)11-15-10 -6-5-7-12(15)16/h3-7,10H, 1-2,8-9,11H2; ZBQFMTQYENBQPV-UHFFFAOYSA-N |
C=CCN(CC=C)C(=O)CN1C=CC=CC1=O; O=C(CN1C= CC=CC1=O)N(CC=C)CC=C |
2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide |
| 41581 |  WA9 ZINC000036310705 |
2 | C23 H20 Cl2 O5 | InChI=1S/C23H20Cl2O5/c1-2 8-22(23(26)27)17-9-6-12-2 0(29-13-15-7-2-4-10-18(15 )24)21(17)30-14-16-8-3-5- 11-19(16)25/h2-12,22H,13- 14H2,1H3,(H,26,27)/t22-/m 1/s1; CWACAJRSVNPLPE-JOCHJYFZSA-N |
CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3 ccccc3Cl; CO[C@@H](C(O)=O)c1cccc(OCc2ccc cc2Cl)c1OCc3ccccc3Cl; COC(c1cccc(c1OCc2c cccc2Cl)OCc3ccccc3Cl)C(=O)O; CO[C@H](c1c ccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O; Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccc cc1Cl |
(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid |
| 41582 |  WAA |
14 | C31 H40 N2 O3 | InChI=1S/C31H40N2O3/c1-19 (2)20-10-12-24-21(16-20)1 1-13-27-30(24,3)14-7-15-3 1(27,4)29(36)33-26(28(34) 35)17-22-18-32-25-9-6-5-8 -23(22)25/h5-6,8-9,11,16, 18-19,24,26-27,32H,7,10,1 2-15,17H2,1-4H3,(H,33,36) (H,34,35)/t24-,26-,27+,30 +,31+/m0/s1; OJEFOZMIUSTGFI-JXNLRDJHSA-N |
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC (Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2 =CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C (=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O )N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1 ; CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3 (C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O )[C@H]2CC1 |
(2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid; N-Abietoyl-L-Tryptophan |
| 41583 |  WAB |
2 | C21 H24 Cl N7 O S | InChI=1S/C21H24ClN7OS/c1- 12-18(23)21(11-30-12)5-8- 29(9-6-21)15-10-26-20-13( 27-15)2-3-16(28-20)31-14- 4-7-25-19(24)17(14)22/h2- 4,7,10,12,18H,5-6,8-9,11, 23H2,1H3,(H2,24,25)/t12-, 18+/m0/s1; CNWPAKCFVFDYQN-KPZWWZAWSA-N |
Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC( C)C3N)c1Cl; CC1C(C2(CCN(CC2)c3cnc4c(n3)c cc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[C@@H]1OCC2 (CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3) [C@@H]1N; C[C@H]1[C@H](C2(CCN(CC2)c3cnc4 c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[CH]1 OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc 4n3)[CH]1N |
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| 41584 |  WAC DB01967 ZINC000016051423 |
1 | C21 H29 N3 O3 S | InChI=1S/C21H29N3O3S/c1-1 5(2)28(26,27)22-11-7-13-2 4-17-9-4-3-8-16(17)20-19( 25)14-23-12-6-5-10-18(23) 21(20)24/h3-4,8-9,15,18,2 2H,5-7,10-14H2,1-2H3/t18- /m0/s1; LICJTIDRHJECTD-SFHVURJKSA-N |
CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4 CC3=O; CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C (=O)CN4CCCC[CH]4c13; CC(C)[S](=O)(=O)NCC Cn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13; CC(C )S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[ N@]4CC3=O |
N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide |
| 41585 |  WAD ZINC000008218287 |
1 | C18 H36 O3 | InChI=1S/C18H36O3/c1-2-3- 4-5-8-11-14-17(19)15-12-9 -6-7-10-13-16-18(20)21/h1 7,19H,2-16H2,1H3,(H,20,21 )/t17-/m1/s1; PAZZVPKITDJCPV-QGZVFWFLSA-N |
CCCCCCCC[C@H](CCCCCCCCC(=O)O)O; CCCCCCCC [C@@H](O)CCCCCCCCC(O)=O; CCCCCCCCC(CCCCC CCCC(=O)O)O; CCCCCCCC[CH](O)CCCCCCCCC(O) =O; C(CCCCC(CCCCCCCCC(O)=O)O)CCC |
(10R)-10-hydroxyoctadecanoic acid; (R)-10-Hydroxystearic acid |
| 41586 |  WAE ZINC000000053873 |
1 | C9 H13 N O2 S | InChI=1S/C9H13NO2S/c1-7-5 -4-6-8(2)9(7)10-13(3,11)1 2/h4-6,10H,1-3H3; CLMPXVSJALKBTQ-UHFFFAOYSA-N |
Cc1cccc(c1NS(=O)(=O)C)C; O=S(C)(=O)Nc1c( C)cccc1C; Cc1cccc(C)c1N[S](C)(=O)=O |
N-(2,6-dimethylphenyl)methanesulfonamide |
| 41587 |  WAF CHEMBL3617543 ZINC000145002146 |
1 | C6 H5 N O3 S | InChI=1S/C6H5NO3S/c8-6(9) 4-2-1-3-5(11)7(4)10/h1-3, 10H,(H,8,9); BNYCWOPXGQKREA-UHFFFAOYSA-N |
C1=CC(=S)N(C(=C1)C(=O)O)O; ON1C(=S)C=CC= C1C(O)=O; S=C1C=CC=C(C(=O)O)N1O |
1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid |
| 41588 |  WAG |
1 | C20 H19 N O5 | InChI=1S/C20H19NO5/c21-20 (19(24)25,15-9-13(15)18(2 2)23)10-14-11-5-1-3-7-16( 11)26-17-8-4-2-6-12(14)17 /h1-8,13-15H,9-10,21H2,(H ,22,23)(H,24,25)/t13-,15+ ,20-/m0/s1; VLZBRVJVCCNPRJ-AGKSTNPPSA-N |
N[C](C[CH]1c2ccccc2Oc3ccccc13)([CH]4C[CH ]4C(O)=O)C(O)=O; N[C@@](C[C@H]1c2ccccc2O c3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O; c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O) (C(=O)O)N; c1ccc2c(c1)C(c3ccccc3O2)C[C@] ([C@@H]4C[C@@H]4C(=O)O)(C(=O)O)N |
(1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
| 41589 |  WAH ZINC000016578245 |
2 | C9 H12 F N O2 S | InChI=1S/C9H12FNO2S/c1-2- 11-14(12,13)7-8-3-5-9(10) 6-4-8/h3-6,11H,2,7H2,1H3; XYQKYGZWSZZGOM-UHFFFAOYSA-N |
CCN[S](=O)(=O)Cc1ccc(F)cc1; CCNS(=O)(=O) Cc1ccc(cc1)F; Fc1ccc(CS(=O)(=O)NCC)cc1 |
N-ethyl-1-(4-fluorophenyl)methanesulfonamide |
| 41590 |  WAI CHEMBL1161626 DB03916 ZINC000022921405 |
1 | C22 H26 Cl N7 | InChI=1S/C22H26ClN7/c1-16 -2-3-18(15-19(16)23)27-22 -26-8-5-20(28-22)17-4-7-2 5-21(14-17)30-12-10-29(9- 6-24)11-13-30/h2-5,7-8,14 -15H,6,9-13,24H2,1H3,(H,2 6,27,28); RHOOHUMOHVIXEF-UHFFFAOYSA-N |
Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN( CCN)CC4)C; Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N 4CCN(CCN)CC4)cc1Cl; Cc1ccc(cc1Cl)Nc2nccc (n2)c3ccnc(c3)N4CCN(CC4)CCN |
4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE |
| 41591 |  WAK |
3 | C21 H22 N4 O S | InChI=1S/C21H22N4OS/c26-1 9-17(6-12-1-2-16-18(7-12) 27-11-22-16)23-20(24-19)2 5-21-8-13-3-14(9-21)5-15( 4-13)10-21/h1-2,6-7,11,13 -15H,3-5,8-10H2,(H2,23,24 ,25,26)/b17-6-/t13-,14+,1 5-,21-; HEVBCYZPXGZFGS-KDBINBPISA-N |
O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC( CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2) NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(= O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C C(C6)C5)scn2 |
(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one |
| 41592 |  WAL |
1 | C19 H22 N8 | InChI=1S/C19H22N8/c1-4-13 (2)11-17-24-25-18-12-14(7 -10-27(17)18)15-5-8-20-19 (22-15)23-16-6-9-21-26(16 )3/h5-10,12-13H,4,11H2,1- 3H3,(H,20,22,23)/t13-/m0/ s1; ZKROPNQERHXKAI-ZDUSSCGKSA-N |
CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4 C; CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4c cnn4C)n3; CC[C@H](C)Cc1nnc2n1ccc(c2)c3cc nc(n3)Nc4ccnn4C; CC[CH](C)Cc1nnc2cc(ccn1 2)c3ccnc(Nc4ccnn4C)n3; Cn1nccc1Nc1nccc(n 1)c1cc2nnc(CC(C)CC)n2cc1 |
(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine |
| 41593 |  WAM ZINC000004900198 |
0 | C20 H19 N2 O3 | InChI=1S/C20H18N2O3/c1-22 -14(9-7-13-8-10-18(23)19( 11-13)25-2)12-16(20(21)24 )15-5-3-4-6-17(15)22/h3-1 2H,1-2H3,(H2,21,24)/p+1; VIXQOJJAMXIXBH-UHFFFAOYSA-O |
C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O) C(=O)N; COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3cc ccc3[n+]2C; COc1cc(ccc1O)\C=C\c2cc(C(N)= O)c3ccccc3[n+]2C; C[n+]1c2ccccc2c(cc1C=C c3ccc(c(c3)OC)O)C(=O)N; C[n+]1c(cc(c2c1c ccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O |
2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide |
| 41594 |  WAN CHEMBL1236703 DB08729 |
1 | C15 H19 N5 O4 S2 | InChI=1S/C15H19N5O4S2/c1- 4-6-9-11-12(20(3)19-9)14( 21)18-13(17-11)8-7-10(26( 16,22)23)25-15(8)24-5-2/h 7H,4-6H2,1-3H3,(H2,16,22, 23)(H,17,18,21); FENWRHVHBZQJGW-UHFFFAOYSA-N |
O=S(=O)(N)c3sc(OCC)c(C1=Nc2c(C(=O)N1)n(n c2CCC)C)c3; CCCc1c2c(n(n1)C)C(=O)NC(=N2) c3cc(sc3OCC)S(=O)(=O)N; CCCc1nn(C)c2C(=O )NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O |
5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide |
| 41595 |  WAO ZINC000195576655 |
1 | C10 H9 Cl F N3 O | InChI=1S/C10H9ClFN3O/c1-1 4-6-13-15(10(14)16)5-7-2- 3-9(12)8(11)4-7/h2-4,6H,5 H2,1H3; XYJULHJUPZIRQX-UHFFFAOYSA-N |
CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O; Fc1ccc(cc 1Cl)CN1N=CN(C)C1=O; CN1C=NN(C1=O)Cc2ccc( c(c2)Cl)F |
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 41596 |  WAP |
2 | C18 H15 N9 | InChI=1S/C18H15N9/c19-8-1 2-9-22-27-17(24-13-4-5-13 )7-16(25-18(12)27)23-14-2 -1-3-15(6-14)26-10-20-21- 11-26/h1-3,6-7,9-11,13,24 H,4-5H2,(H,23,25); ZWDZBVVAOMPNNO-UHFFFAOYSA-N |
c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C# N)NC5CC5; N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c 4)n5cnnc5)nc12 |
7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 41597 |  WAQ ZINC000584905729 |
4 | C17 H24 N5 O10 P | InChI=1S/C17H24N5O10P/c18 -15-12-16(20-7-19-15)22(8 -21-12)17-14(27)13(26)9(3 1-17)6-30-33(28,29)32-11( 25)5-3-1-2-4-10(23)24/h7- 9,13-14,17,26-27H,1-6H2,( H,23,24)(H,28,29)(H2,18,1 9,20)/t9-,13-,14-,17-/m1/ s1; CPQFOEZUJPOPAM-KRQFVHPKSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC( =O)CCCCCC(=O)O)O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[ CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C @@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC CCC(=O)O)O)O)N |
PIMELOYL-AMP |
| 41598 |  WAR |
6 | C45 H91 N O4 | InChI=1S/C45H91NO4/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-25-26-27-28- 30-32-34-36-38-40-44(49)4 6-42(41-47)45(50)43(48)39 -37-35-33-31-29-16-14-12- 10-8-6-4-2/h42-43,45,47-4 8,50H,3-41H2,1-2H3,(H,46, 49)/t42-,43+,45-/m0/s1; GQBDWMHDFCUVJD-LKFPOFNCSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; CCCC CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCC CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC CCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCC CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCCC(= O)N[CH](CO)[CH](O)[CH](O)CCCCCCCCCCCCCC |
~{N}-[(2~{S},3~{S},4~{R})-1,3,4-tris(oxidanyl)octadecan-2-yl]heptacosanamide |
| 41599 |  WAS |
6 | C18 H31 N7 O9 | InChI=1S/C18H31N7O9/c19-2 4-23-10-1-2-11(13(7-10)25 (32)33)21-5-6-34-17(30)22 -4-3-20-12-8-18(31,9-26)1 6(29)15(28)14(12)27/h1-2, 7,12,14-16,20-21,23-24,26 -29,31H,3-6,8-9,19H2,(H,2 2,30)/t12-,14-,15+,16-,18 -/m0/s1; RDKDXFWNGAUKLV-IJCAJFLPSA-N |
c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN C2CC(C(C(C2O)O)O)(CO)O; N(CCNC(=O)OCCNc1 ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2 )O)O)O)O; NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[ C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1) [N+]([O-])=O; c1cc(c(cc1NNN)[N+](=O)[O-] )NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H]( [C@H]2O)O)O)(CO)O; NNNc1ccc(NCCOC(=O)NCC N[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c( c1)[N+]([O-])=O |
2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate |
| 41600 |  WAU |
2 | C17 H14 N10 | InChI=1S/C17H14N10/c18-7- 11-8-22-27-16(24-12-1-2-1 2)6-14(25-17(11)27)23-13- 3-4-19-15(5-13)26-9-20-21 -10-26/h3-6,8-10,12,24H,1 -2H2,(H,19,23,25); ZJVFPYPVBVBLGY-UHFFFAOYSA-N |
c1cnc(cc1Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4)n 5cnnc5; N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4) n5cnnc5)nc12 |
7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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