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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 46201 | WQF | 7 | C12 H17 N2 O7 P | InChI=1S/C12H17N2O7P/c1-3 -10(12(16)17)14-5-9-8(6-2 1-22(18,19)20)4-13-7(2)11 (9)15/h3-4,10,14-15H,1,5- 6H2,2H3,(H,16,17)(H2,18,1 9,20)/t10-/m0/s1; HVUNMKYNYWDWQK-JTQLQIEISA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O )c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C= C)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C NC(C=C)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O) O)CN[C@@H](C=C)C(=O)O)O; Oc1c(CNC(C=C)C( =O)O)c(cnc1C)COP(=O)(O)O |
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid |
| 46202 | WQG CHEMBL266540 ZINC000017970819 |
3 | C8 H6 N2 O | InChI=1S/C8H6N2O/c11-8-6- 3-1-2-4-7(6)9-5-10-8/h1-5 H,(H,9,10,11); QMNUDYFKZYBWQX-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC=N2; N2C=Nc1c(cccc1)C2 =O; O=C1NC=Nc2ccccc12 |
quinazolin-4(3H)-one |
| 46203 | WQH | 1 | C15 H14 N4 O | InChI=1S/C15H14N4O/c1-11- 7-8-12(10-15-16-18-19-17- 15)9-14(11)20-13-5-3-2-4- 6-13/h2-9H,10H2,1H3,(H,16 ,17,18,19); VNKDKYCIFGXJHT-UHFFFAOYSA-N |
Cc1ccc(cc1Oc1ccccc1)Cc1nnn[NH]1; Cc1ccc( Cc2[nH]nnn2)cc1Oc3ccccc3; Cc1ccc(cc1Oc2c cccc2)Cc3[nH]nnn3 |
5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole |
| 46204 | WQI | 8 | C14 H18 Cl I N2 O3 S | InChI=1S/C14H18ClIN2O3S/c 15-9-14(19)17-10-11-5-7-1 8(8-6-11)22(20,21)13-3-1- 12(16)2-4-13/h1-4,11H,5-1 0H2,(H,17,19); ZYFCDGWTEBSCPD-UHFFFAOYSA-N |
ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)c c2; c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)C Cl)I |
2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
| 46205 | WQJ ZINC000034478730 |
3 | C8 H10 N2 O | InChI=1S/C8H10N2O/c9-7-3- 6-5-11-2-1-8(6)10-4-7/h3- 4H,1-2,5,9H2; MDASSZXVCIBITR-UHFFFAOYSA-N |
Nc1cnc2CCOCc2c1; Nc2cnc1CCOCc1c2; c1c(cn c2c1COCC2)N |
7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine |
| 46206 | WQK CHEMBL5434470 |
1 | C22 H25 N5 O3 S | InChI=1S/C22H25N5O3S/c1-1 4-11-18(31(29,30)23-3)8-9 -19(14)25-22-24-13-17-7-6 -16(12-20(17)26-22)21(28) 27-10-4-5-15(27)2/h6-9,11 -13,15,23H,4-5,10H2,1-3H3 ,(H,24,25,26)/t15-/m0/s1; PPNFYCHMLYDQET-HNNXBMFYSA-N |
CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O )N4CCC[C@@H]4C)c(C)c1; Cc1cc(ccc1Nc2ncc3 ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC ; CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C( =O)N4CCC[CH]4C)c(C)c1; CC1CCCN1C(=O)c1cc 2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1; Cc1 cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S( =O)(=O)NC |
N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide |
| 46207 | WQL | 1 | C18 H22 N2 O4 | InChI=1S/C18H22N2O4/c1-5- 10-18(12(2)3)15(21)19-17( 23)20(16(18)22)11-13-6-8- 14(24-4)9-7-13/h5-9,12H,1 ,10-11H2,2-4H3,(H,19,21,2 3)/t18-/m0/s1; UHJJEIBRDLPXDT-SFHVURJKSA-N |
CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC) CC=C; CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2cc c(cc2)OC)CC=C; COc1ccc(CN2C(=O)NC(=O)[C] (CC=C)(C(C)C)C2=O)cc1; COc1ccc(CN2C(=O)N C(=O)[C@](CC=C)(C(C)C)C2=O)cc1; CC(C)C1( CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O |
(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione |
| 46208 | WQM | 1 | C7 H8 N2 O2 | InChI=1S/C7H8N2O2/c1-8-7( 11)5-2-3-6(10)9-4-5/h2-5H ,1H3,(H,8,11)/t5-/m0/s1; VENCKILMSBWPLT-YFKPBYRVSA-N |
CNC(=O)C1C=CC(=O)N=C1; CNC(=O)[C@H]1C=CC (=O)N=C1; N(C)C(=O)C1C=CC(N=C1)=O; CNC(= O)[CH]1C=CC(=O)N=C1 |
(3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide |
| 46209 | WQN | 4 | C14 H16 Br Cl N2 O4 S | InChI=1S/C14H16BrClN2O4S/ c15-11-1-3-12(4-2-11)23(2 0,21)18-5-6-22-14(10-18)8 -17(9-14)13(19)7-16/h1-4H ,5-10H2; JYJPDISSKQJQGN-UHFFFAOYSA-N |
c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O) CCl)Br; ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O) (=O)c3ccc(Br)cc3 |
1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone |
| 46210 | WQO | 1 | C17 H15 N O5 | InChI=1S/C17H15NO5/c18-10 -5-6-12(14(19)8-10)17(22) 23-15-11-4-2-1-3-9(11)7-1 3(15)16(20)21/h1-6,8,13,1 5,19H,7,18H2,(H,20,21)/t1 3-,15-/m0/s1; DWGIEIVAFVJIQU-ZFWWWQNUSA-N |
c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3 O)N)C(=O)O; Nc1ccc(c(O)c1)C(=O)O[C@@H]2[ C@H](Cc3ccccc23)C(O)=O; Nc1ccc(c(O)c1)C( =O)OC1c2ccccc2CC1C(=O)O; Nc1ccc(c(O)c1)C (=O)O[CH]2[CH](Cc3ccccc23)C(O)=O; c1ccc2 c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O |
(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid |
| 46211 | WQP ZINC000058649955 |
1 | C11 H22 N O12 P | InChI=1S/C11H22NO12P/c1-4 (14)12-8(10(18)9(17)6(16) 3-13)5(15)2-7(11(19)20)24 -25(21,22)23/h5-10,13,15- 18H,2-3H2,1H3,(H,12,14)(H ,19,20)(H2,21,22,23)/t5-, 6+,7+,8+,9+,10+/m0/s1; SQZISPQQTAMDAM-IHICSVBISA-N |
CC(=O)NC(C(CC(C(=O)O)OP(=O)(O)O)O)C(C(C( CO)O)O)O; CC(=O)N[C@H]([C@H](C[C@H](C(=O )O)OP(=O)(O)O)O)[C@H]([C@@H]([C@@H](CO)O )O)O; O=P(O)(O)OC(C(=O)O)CC(O)C(NC(=O)C) C(O)C(O)C(O)CO; CC(=O)N[CH]([CH](O)C[CH] (O[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH]( O)CO; CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P] (O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O )CO |
5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID |
| 46212 | WQQ CHEMBL3617963 ZINC000114091998 |
1 | C26 H24 Cl N3 O5 S | InChI=1S/C26H24ClN3O5S/c1 -15-24(17(3)35-29-15)22-1 3-23(26(32)30(16(22)2)20- 7-5-6-19(27)12-20)25(31)2 8-14-18-8-10-21(11-9-18)3 6(4,33)34/h5-13H,14H2,1-4 H3,(H,28,31); QYWSDDYRNPGJNA-UHFFFAOYSA-N |
Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3 ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C; Cc1on c(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(c c3)[S](C)(=O)=O)c4cccc(Cl)c4 |
1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE |
| 46213 | WQR ZINC000006036287 |
2 | C30 H48 O2 | InChI=1S/C30H48O2/c1-20(2 )9-8-10-21(3)22-14-18-30( 19-31)24-11-12-25-27(4,5) 26(32)15-16-28(25,6)23(24 )13-17-29(22,30)7/h9,19,2 1-22,25-26,32H,8,10-18H2, 1-7H3/t21-,22-,25+,26+,28 -,29-,30-/m1/s1; PGGIMLIQOHYFIS-PUXRVUTHSA-N |
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC (C4(C)C)O)C)C)C=O; C[C@H](CCC=C(C)C)[C@H ]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)C C[C@H](O)C(C)(C)[C@@H]4CC3; C[C@H](CCC=C (C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@ H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O; C/C (C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O )C4(C)C)C=3CCC12C; C[CH](CCC=C(C)C)[CH]1 CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O )C(C)(C)[CH]4CC3 |
3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al |
| 46214 | WQS ZINC000100056944 |
1 | C10 H8 F N O3 | InChI=1S/C10H8FNO3/c11-5- 1-2-8-6(3-5)7(4-9(13)14)1 0(15)12-8/h1-3,7H,4H2,(H, 12,15)(H,13,14)/t7-/m0/s1; GOJAJUSLXBXIJY-ZETCQYMHSA-N |
c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O; OC(= O)C[CH]1C(=O)Nc2ccc(F)cc12; OC(=O)C[C@@H ]1C(=O)Nc2ccc(F)cc12; c1cc2c(cc1F)C(C(=O )N2)CC(=O)O |
2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid |
| 46215 | WQT | 4 | C14 H16 Cl I N2 O4 S | InChI=1S/C14H16ClIN2O4S/c 15-7-13(19)17-8-14(9-17)1 0-18(5-6-22-14)23(20,21)1 2-3-1-11(16)2-4-12/h1-4H, 5-10H2; GCSBMYJFFNJXJZ-UHFFFAOYSA-N |
ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3cc c(I)cc3; c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN (C3)C(=O)CCl)I |
2-chloranyl-1-[8-(4-iodophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone |
| 46216 | WQU CHEMBL5429045 |
2 | C24 H32 N4 O7 | InChI=1S/C24H32N4O7/c29-1 5-21-23(31)24(32)22(30)14 -27(21)13-17-3-1-2-16(10- 17)12-25-19-5-4-18(11-20( 19)28(33)34)26-6-8-35-9-7 -26/h1-5,10-11,21-25,29-3 2H,6-9,12-15H2/t21-,22+,2 3-,24-/m1/s1; PHNSFXOWQRZVGC-UEQSERJNSA-N |
c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc( cc3[N+](=O)[O-])N4CCOCC4; OCC1C(O)C(O)C( O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O) N1CCOCC1; c1cc(cc(c1)CN2C[C@@H]([C@H]([C @@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[ O-])N4CCOCC4; OC[CH]1[CH](O)[CH](O)[CH]( O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4C COCC4)c2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@ H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O) N4CCOCC4)c2 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol |
| 46217 | WQV ZINC000067936997 |
1 | C7 H7 Br N2 O2 | InChI=1S/C7H7BrN2O2/c1-4( 11)10-6-2-5(8)3-9-7(6)12/ h2-3H,1H3,(H,9,12)(H,10,1 1); DZPXAAPHBCJNCQ-UHFFFAOYSA-N |
N1C(=O)C(NC(=O)C)=CC(=C1)Br; CC(=O)NC1=C C(=CNC1=O)Br |
N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide |
| 46218 | WQW | 3 | C17 H24 Cl N5 | InChI=1S/C17H22ClN5/c18-1 5-12-13-11-14(22-7-3-19-4 -8-22)1-2-16(13)21-17(15) 23-9-5-20-6-10-23/h1-2,11 -12,19-20H,3-10H2/p+2; WOZFYSNOHHYUAU-UHFFFAOYSA-P |
Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+ ]CC4; c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4 CC[NH2+]CC4)Cl |
3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline |
| 46219 | WQX | 1 | C14 H15 Br Cl F N2 O4 S | InChI=1S/C14H15BrClFN2O4S /c15-11-2-1-10(5-12(11)17 )24(21,22)19-3-4-23-14(9- 19)7-18(8-14)13(20)6-16/h 1-2,5H,3-4,6-9H2; NJOPCZWCJOLIMN-UHFFFAOYSA-N |
Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C( =O)CCl)C2; c1cc(c(cc1S(=O)(=O)N2CCOC3(C2 )CN(C3)C(=O)CCl)F)Br |
1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone |
| 46220 | WQY CHEMBL4556301 ZINC000004854975 |
5 | C10 H10 N2 | InChI=1S/C10H10N2/c11-6-8 -5-9-3-1-2-4-10(9)12-7-8/ h1-5,7H,6,11H2; VKKZSJQQRIGUIE-UHFFFAOYSA-N |
n2c1ccccc1cc(CN)c2; c1ccc2c(c1)cc(cn2)CN ; NCc1cnc2ccccc2c1 |
1-(quinolin-3-yl)methanamine |
| 46221 | WQZ CHEMBL5414780 |
2 | C25 H29 N3 O6 | InChI=1S/C25H29N3O6/c26-1 0-18-7-19(23-15-33-4-5-34 -23)9-20(8-18)27-11-16-2- 1-3-17(6-16)12-28-13-22(3 0)25(32)24(31)21(28)14-29 /h1-3,6-9,15,21-22,24-25, 27,29-32H,4-5,11-14H2/t21 -,22+,24-,25-/m1/s1; WVBGDIPNZUPYGG-PEISPCAHSA-N |
OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc( C#N)c1)C1=COCCO1; c1cc(cc(c1)CN2C[C@@H]( [C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3 )C4=COCCO4)C#N; OC[C@@H]1[C@@H](O)[C@H]( O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=CO CCO4)C#N)c2; c1cc(cc(c1)CN2CC(C(C(C2CO)O )O)O)CNc3cc(cc(c3)C4=COCCO4)C#N; OC[CH]1 [CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(c c(c3)C4=COCCO4)C#N)c2 |
(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile |
| 46222 | WR1 DB08732 ZINC000016052314 |
2 | C22 H26 N2 O5 | InChI=1S/C22H26N2O5/c1-16 (20(26)12-13-25)23-21(27) 19(14-17-8-4-2-5-9-17)24- 22(28)29-15-18-10-6-3-7-1 1-18/h2-11,16,19,25H,12-1 5H2,1H3,(H,23,27)(H,24,28 )/t16-,19+/m1/s1; UUOOAGBWJUGBMV-APWZRJJASA-N |
CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2 ccccc2; O=C(CCO)C(NC(=O)C(NC(=O)OCc1cccc c1)Cc2ccccc2)C; C[C@H](C(=O)CCO)NC(=O)[C @H](Cc1ccccc1)NC(=O)OCc2ccccc2; C[C@@H]( NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C (=O)CCO; C[CH](NC(=O)[CH](Cc1ccccc1)NC(= O)OCc2ccccc2)C(=O)CCO |
NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE |
| 46223 | WR2 DB08733 ZINC000053683325 |
4 | C20 H33 N5 O5 S | InChI=1S/C20H33N5O5S/c1-1 1(2)9-12(15(26)24-14(17(2 8)21-6)20(3,4)5)13(16(27) 25-30)10-23-18(29)19-22-7 -8-31-19/h7-8,11-14,30H,9 -10H2,1-6H3,(H,21,28)(H,2 3,29)(H,24,26)(H,25,27)/t 12-,13+,14-/m1/s1; GAHIXYNNFMCKFQ-HZSPNIEDSA-N |
CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC (C(=O)NC)C(C)(C)C; CNC(=O)[C@@H](NC(=O)[ C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO )C(C)(C)C; O=C(NCC(C(=O)NO)C(C(=O)NC(C(= O)NC)C(C)(C)C)CC(C)C)c1nccs1; CC(C)C[C@H ]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@ H](C(=O)NC)C(C)(C)C; CNC(=O)[CH](NC(=O)[ CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C (C)(C)C |
(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE |
| 46224 | WR6 | 2 | C40 H79 O10 P | InChI=1S/C40H79O10P/c1-3- 5-7-9-11-13-14-15-16-17-1 8-19-20-21-22-23-24-26-28 -30-32-40(44)50-38(36-49- 51(45,46)48-34-37(42)33-4 1)35-47-39(43)31-29-27-25 -12-10-8-6-4-2/h37-38,41- 42H,3-36H2,1-2H3,(H,45,46 )/t37-,38-/m1/s1; QVTMHGKJALUQCM-XPSQVAKYSA-N |
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O )CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O; CCC CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC CCCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCC CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC )COP(=O)(O)OCC(CO)O; CCCCCCCCCCCCCCCCCCC CCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O )(=O)OC[C@H](O)CO |
[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate |
| 46225 | WR7 ZINC000008434967 |
1 | C13 H14 Cl3 N7 O4 | InChI=1S/C13H14Cl3N7O4/c1 -8-19-7-9(23(25)26)22(8)5 -6-27-12(24)21-10(13(14,1 5)16)20-11-17-3-2-4-18-11 /h2-4,7,10H,5-6H2,1H3,(H, 21,24)(H,17,18,20)/t10-/m 1/s1; ZEXHXVOGJFGTRX-SNVBAGLBSA-N |
Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn 2)[N+](=O)[O-]; Cc1ncc(n1CCOC(=O)N[C@@H] (Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O; Cc1 ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)C l)[N+]([O-])=O; Cc1ncc(n1CCOC(=O)N[C@H]( C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]; ClC( Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N +]([O-])=O |
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate; apcin |
| 46226 | WR8 CHEMBL4636276 |
0 | C17 H21 N7 S | InChI=1S/C17H21N7S/c1-18- 15-11-5-3-2-4-10(11)12-13 -14(25-17(12)20-15)16(22- 23-21-13)24-8-6-19-7-9-24 /h19H,2-9H2,1H3,(H,18,20); KOWHYIUBBFEWRP-UHFFFAOYSA-N |
CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5; C Nc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1; CN c1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2 |
N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine |
| 46227 | WR9 | 3 | C24 H31 N3 O4 | InChI=1S/C24H31N3O4/c1-2- 18(14-21(25)28)26-22(29)2 0-4-3-13-27(20)23(30)24(1 1-12-24)17-7-9-19(10-8-17 )31-15-16-5-6-16/h2,7-10, 16,18,20H,1,3-6,11-15H2,( H2,25,28)(H,26,29)/t18-,2 0+/m1/s1; SOCJRKDNYUYZLL-QUCCMNQESA-N |
C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O) C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[CH](NC (=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4) cc3)C=C; C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O) C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[C@H](N C(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC 4)cc3)C=C; O=C(NC(C=C)CC(N)=O)C1CCCN1C(= O)C1(CC1)c1ccc(OCC2CC2)cc1 |
N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
| 46228 | WRA CHEMBL129788 DB08734 ZINC000003581056 |
6 | C14 H18 Cl3 N5 O2 | InChI=1S/C14H18Cl3N5O2/c1 -14(2)21-12(18)20-13(19)2 2(14)24-5-3-4-23-11-7-9(1 6)8(15)6-10(11)17/h6-7H,3 -5H2,1-2H3,(H4,18,19,20,2 1); MJZJYWCQPMNPRM-UHFFFAOYSA-N |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N) N)C; CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c( Cl)cc2Cl; Clc2cc(OCCCON1C(=NC(=NC1(C)C)N )N)c(Cl)cc2Cl |
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE; 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE |
| 46229 | WRB CHEMBL126726 DB04007 ZINC000002046960 |
1 | C14 H20 Br N5 O2 | InChI=1S/C14H20BrN5O2/c1- 14(2)19-12(16)18-13(17)20 (14)22-9-3-8-21-11-6-4-10 (15)5-7-11/h4-7H,3,8-9H2, 1-2H3,(H4,16,17,18,19); MPXYCOHVHSXSDC-UHFFFAOYSA-N |
Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2; C C1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C; CC 1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2 |
1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE; BROMO-WR99210 |
| 46230 | WRC | 13 | C20 H21 F3 N2 O3 | InChI=1S/C20H21F3N2O3/c1- 20(2,3)10-16(26)24-18(19( 27)25-28)12-6-4-11(5-7-12 )13-8-14(21)17(23)15(22)9 -13/h4-9,18,28H,10H2,1-3H 3,(H,24,26)(H,25,27)/t18- /m1/s1; NRAVUPOEFDEIOQ-GOSISDBHSA-N |
CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1) c2cc(F)c(F)c(F)c2; Fc1cc(cc(F)c1F)c1ccc( cc1)C(NC(=O)CC(C)(C)C)C(=O)NO; CC(C)(C)C C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O )NO; CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(c c1)c2cc(F)c(F)c(F)c2; CC(C)(C)CC(=O)N[C@ H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO |
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide |
| 46231 | WRD ZINC000034206219 |
1 | C10 H13 N O | InChI=1S/C10H13NO/c11-9-5 -1-4-8-7(9)3-2-6-10(8)12/ h2-3,6,9,12H,1,4-5,11H2/t 9-/m1/s1; JGBIMURCUPHILK-SECBINFHSA-N |
c1cc2c(c(c1)O)CCCC2N; c1cc2c(c(c1)O)CCC[ C@H]2N; NC2CCCc1c(cccc12)O; N[C@@H]1CCCc 2c(O)cccc12; N[CH]1CCCc2c(O)cccc12 |
(5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol |
| 46232 | WRE CHEMBL5441069 |
2 | C18 H22 F3 N7 O | InChI=1S/C18H22F3N7O/c1-1 2-2-5-28(12)17-24-14(8-15 (25-17)18(19,20)21)13-9-2 3-27(10-13)11-16(29)26-6- 3-22-4-7-26/h8-10,12,22H, 2-7,11H2,1H3/t12-/m0/s1; HAUDFIFEGDNKJX-LBPRGKRZSA-N |
O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F) F)N1CCNCC1; C[C@H]1CCN1c2nc(cc(n2)C(F)(F )F)c3cnn(CC(=O)N4CCNCC4)c3; CC1CCN1c2nc( cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4; C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3) CC(=O)N4CCNCC4; C[CH]1CCN1c2nc(cc(n2)C(F )(F)F)c3cnn(CC(=O)N4CCNCC4)c3 |
2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one |
| 46233 | WRF CHEMBL311617 ZINC000000967769 |
4 | C12 H12 N | InChI=1S/C12H12N/c1-13-9- 7-12(8-10-13)11-5-3-2-4-6 -11/h2-10H,1H3/q+1; FMGYKKMPNATWHP-UHFFFAOYSA-N |
C[n+]1ccc(cc1)c2ccccc2; C[n+]1ccc(cc1)c1 ccccc1 |
1-methyl-4-phenylpyridin-1-ium |
| 46234 | WRG CHEMBL493316 ZINC000024974897 |
2 | C20 H30 N6 O5 | InChI=1S/C20H30N6O5/c1-13 (27)24-15(10-7-11-23-19(2 1)25-20(31)22-2)17(28)26( 3)16(18(29)30)12-14-8-5-4 -6-9-14/h4-6,8-9,15-16H,7 ,10-12H2,1-3H3,(H,24,27)( H,29,30)(H4,21,22,23,25,3 1)/t15-,16-/m0/s1; NXHZAKRRBAPHDQ-HOTGVXAUSA-N |
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C) [C@@H](Cc1ccccc1)C(O)=O; O=C(NC)NC(=[N@H ])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc 1)C; CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C )C(Cc1ccccc1)C(=O)O; [H]/N=C(\NCCC[C@@H] (C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O) C)/NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC(C) =O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O |
(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid |
| 46235 | WRH | 4 | C19 H33 N3 O6 | InChI=1S/C19H33N3O6/c1-5- 9-20-17(25)14(23)11-15(24 )21-16(12(3)6-2)18(26)22- 10-7-8-13(22)19(27)28-4/h 12-14,16,23H,5-11H2,1-4H3 ,(H,20,25)(H,21,24)/t12-, 13-,14-,16-/m0/s1; BPKXMNJKFGYWKB-YXWQFLTLSA-N |
CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C (=O)OC)O; CCCNC(=O)[CH](O)CC(=O)N[CH]([C H](C)CC)C(=O)N1CCC[CH]1C(=O)OC; CCCNC(=O )[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O )N1CCC[C@H]1C(=O)OC; CCCNC(=O)[C@H](CC(= O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C( =O)OC)O |
methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate; CA-074 methyl ester (bound) |
| 46236 | WRI | 11 | C21 H23 N3 | InChI=1S/C21H23N3/c1-13-1 0-21(23)24-20-12-16(8-9-1 7(13)20)15-7-6-14-4-2-3-5 -19(22)18(14)11-15/h6-12, 19H,2-5,22H2,1H3,(H2,23,2 4)/t19-/m0/s1; GORDHKJSCQTIOT-IBGZPJMESA-N |
NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4 c3; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N )c4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CC CC4)N)N; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C @H](CCCC4)N)N |
(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine |
| 46237 | WRJ ZINC000002023861 |
1 | C10 H9 N O2 | InChI=1S/C10H9NO2/c11-10( 12)8-5-7-3-1-2-4-9(7)13-6 -8/h1-5H,6H2,(H2,11,12); UVEVMKODWDQIAN-UHFFFAOYSA-N |
c1cccc2c1C=C(C(=O)N)CO2; NC(=O)C1=Cc2ccc cc2OC1; c1ccc2c(c1)C=C(CO2)C(=O)N |
2H-1-benzopyran-3-carboxamide |
| 46238 | WRK | 1 | C43 H41 Fe N4 O5 | InChI=1S/C43H42N4O5.Fe/c1 -7-30-24(3)34-19-35-26(5) 32(14-16-42(49)50)39(46-3 5)22-41-33(15-17-43(51)52 )27(6)40(47(41)23-29(48)1 8-28-12-10-9-11-13-28)21- 38-31(8-2)25(4)36(45-38)2 0-37(30)44-34;/h7-13,19-2 2H,1-2,14-18,23H2,3-6H3,( H3,44,45,46,49,50,51,52); /q;+2/p-1/b34-19-,35-19-, 36-20-,37-20-,38-21-,39-2 2-,40-21-,41-22-;; ISLBRLBQTVPQLF-SCENSBSMSA-M |
Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O )Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N 76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O) C; CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4c cccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C) c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C; O=C(O) CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C( C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC( =O)Cc1ccccc1)N7[Fe](n43)N5=6; CC1=C(CCC( O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\ c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C( =C7C)C=C)/C(=C3CCC(O)=O)C; Cc1c2n3c(c1C= C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C (=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C )C)CCC(=O)O)CCC(=O)O)C |
[2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+) |
| 46239 | WRL | 2 | C22 H25 Cl2 N3 O4 S | InChI=1S/C22H25Cl2N3O4S/c 1-14(19-5-2-3-8-25-19)26- 12-15(13-28)20-6-4-7-21(2 2(26)29)27(20)32(30,31)18 -10-16(23)9-17(24)11-18/h 2-3,5,8-11,14-15,20-21,28 H,4,6-7,12-13H2,1H3/t14-, 15+,20+,21-/m0/s1; UHJFWSJLAJJMIN-RSMHBEIYSA-N |
C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@ H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO; CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O) c4cc(cc(c4)Cl)Cl)CO; C[CH](N1C[CH](CO)[C H]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3 )C1=O)c4ccccn4; C[C@H](N1C[C@H](CO)[C@H] 2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3) C1=O)c4ccccn4 |
(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one |
| 46240 | WRM ZINC000007454071 |
1 | C10 H11 N3 O | InChI=1S/C10H11N3O/c1-11- 10(14)6-13-7-12-8-4-2-3-5 -9(8)13/h2-5,7H,6H2,1H3,( H,11,14); FLYQCADZXXOQSG-UHFFFAOYSA-N |
CNC(=O)Cn1cnc2ccccc12; n1(CC(=O)NC)cnc2c cccc12; CNC(=O)Cn1cnc2c1cccc2 |
2-(1H-benzimidazol-1-yl)-N-methylacetamide |
| 46241 | WRN CHEMBL2321985 ZINC000000156915 |
1 | C10 H6 N2 O | InChI=1S/C10H6N2O/c11-6-8 -5-4-7-2-1-3-9(13)10(7)12 -8/h1-5,13H; KUQKKIBQVSFDHX-UHFFFAOYSA-N |
c1cc2ccc(nc2c(c1)O)C#N; Oc1cccc2ccc(nc12 )C#N; Oc1cccc2ccc(C#N)nc12 |
8-hydroxyquinoline-2-carbonitrile |
| 46242 | WRO CHEMBL3990140 ZINC000095920705 |
2 | C14 H11 F3 N2 O4 | InChI=1S/C14H11F3N2O4/c15 -14(16,17)8-3-1-2-7(6-8)4 -5-9-10(12(21)22)18-13(23 )19-11(9)20/h1-3,6H,4-5H2 ,(H,21,22)(H2,18,19,20,23 ); KJPHDCMBIHOWFV-UHFFFAOYSA-N |
c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C (=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc (c2)C(F)(F)F; OC(=O)C1=C(CCc2cccc(c2)C(F )(F)F)C(=O)NC(=O)N1 |
2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 46243 | WRP ZINC000098209581 |
0 | C16 H22 N2 O4 | InChI=1S/C16H22N2O4/c1-9( 19)16(2,3)18-8-11(14(20)1 3(17)15(21)22)10-6-4-5-7- 12(10)18/h4-9,13-14,19-20 H,17H2,1-3H3,(H,21,22)/t9 -,13+,14-/m1/s1; KBGRLEDLMUJSBM-BIGNPOOSSA-N |
O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O) C; CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N )O)O; C[CH](O)C(C)(C)n1cc([CH](O)[CH](N) C(O)=O)c2ccccc12; C[C@@H](O)C(C)(C)n1cc( [C@@H](O)[C@H](N)C(O)=O)c2ccccc12; C[C@H ](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(= O)O)N)O)O |
(betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan |
| 46244 | WRQ ZINC000001532061 |
2 | C9 H15 N5 O7 S2 | InChI=1S/C9H15N5O7S2/c1-1 4(22(4,16)17)23(18,19)13- 9(15)12-8-10-6(20-2)5-7(1 1-8)21-3/h5H,1-4H3,(H2,10 ,11,12,13,15); CTTHWASMBLQOFR-UHFFFAOYSA-N |
COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C )(=O)=O)n1; O=C(Nc1nc(cc(OC)n1)OC)NS(=O) (=O)N(C)S(C)(=O)=O; CN(S(=O)(=O)C)S(=O)( =O)NC(=O)Nc1nc(cc(n1)OC)OC |
N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide |
| 46245 | WRR DB08735 |
0 | C19 H18 O4 | InChI=1S/C19H18O4/c1-12(2 0)11-15(13-7-3-2-4-8-13)1 7-18(21)14-9-5-6-10-16(14 )23-19(17)22/h2-10,12,15, 20-21H,11H2,1H3/t12-,15+/ m0/s1; ZUJMMGHIYSAEOU-SWLSCSKDSA-N |
CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C [C@@H](C[C@H](c1ccccc1)C2=C(c3ccccc3OC2= O)O)O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3c cccc3OC2=O; C[C@H](O)C[C@H](c1ccccc1)C2= C(O)c3ccccc3OC2=O; O=C2Oc1ccccc1C(O)=C2C (c3ccccc3)CC(O)C |
4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE; WARFARIN R-(+) |
| 46246 | WRS DB08736 |
0 | C19 H18 O4 | InChI=1S/C19H18O4/c1-12(2 0)11-15(13-7-3-2-4-8-13)1 7-18(21)14-9-5-6-10-16(14 )23-19(17)22/h2-10,12,15, 20-21H,11H2,1H3/t12-,15+/ m1/s1; ZUJMMGHIYSAEOU-DOMZBBRYSA-N |
CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C [C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc 3OC2=O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3 ccccc3OC2=O; C[C@H](C[C@@H](c1ccccc1)C2= C(c3ccccc3OC2=O)O)O; O=C2Oc1ccccc1C(O)=C 2C(c3ccccc3)CC(O)C |
4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE; WARFARIN S-(-) |
| 46247 | WRT | 1 | C23 H29 N5 O5 Tb | InChI=1S/C23H31N5O5.Tb/c2 9-15-3-8-26-9-11-27(16-18 -4-1-6-20(24-18)22(30)31) 13-14-28(12-10-26)17-19-5 -2-7-21(25-19)23(32)33;/h 1-2,4-7,29H,3,8-17H2,(H,3 0,31)(H,32,33);/q;+10/p-2; JLGGHJSBQXXDKT-UHFFFAOYSA-L |
c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(c ccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC 9)CCCO; OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O [Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34 |
TbXo4-OH |
| 46248 | WRU CHEMBL252719 ZINC000000000855 |
1 | C18 H20 N2 | InChI=1S/C18H20N2/c1-19-1 0-11-20-17-9-5-3-7-15(17) 12-14-6-2-4-8-16(14)18(20 )13-19/h2-9,18H,10-13H2,1 H3/t18-/m1/s1; UEQUQVLFIPOEMF-GOSISDBHSA-N |
CN1CC2N(CC1)c1ccccc1Cc1ccccc21; CN1CCN2c 3ccccc3Cc4ccccc4[C@H]2C1; CN1CCN2[C@H](C 1)c3ccccc3Cc4ccccc24; CN1CCN2[CH](C1)c3c cccc3Cc4ccccc24; CN1CCN2c3ccccc3Cc4ccccc 4C2C1 |
Mianserin |
| 46249 | WRV ZINC000040526072 |
1 | C11 H15 F N2 O2 | InChI=1S/C11H15FN2O2/c1-7 -3-4-9(5-10(7)12)14-11(16 )13-8(2)6-15/h3-5,8,15H,6 H2,1-2H3,(H2,13,14,16)/t8 -/m0/s1; ONARABRJRRBWJE-QMMMGPOBSA-N |
C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1; Cc1ccc (cc1F)NC(=O)NC(C)CO; C[CH](CO)NC(=O)Nc1c cc(C)c(F)c1; N(C(C)CO)C(Nc1ccc(c(c1)F)C) =O; Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO |
N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea |
| 46250 | WRW ZINC000039182154 |
1 | C27 H18 O6 | InChI=1S/C27H18O6/c28-25( 29)19-7-1-16(2-8-19)22-13 -23(17-3-9-20(10-4-17)26( 30)31)15-24(14-22)18-5-11 -21(12-6-18)27(32)33/h1-1 5H,(H,28,29)(H,30,31)(H,3 2,33); SATWKVZGMWCXOJ-UHFFFAOYSA-N |
c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4c cc(cc4)C(=O)O)C(=O)O; OC(=O)c1ccc(cc1)c2 cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O) =O |
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid; 1,3,5-Tris(4-carboxyphenyl)benzene |
| 46251 | WRX CHEMBL5395490 |
3 | C28 H30 F2 N4 O4 S | InChI=1S/C28H30F2N4O4S/c2 9-23-10-6-20(7-11-23)16-2 5(27(35)32-18-22-4-3-14-3 1-17-22)33-28(36)26-5-1-2 -15-34(26)39(37,38)19-21- 8-12-24(30)13-9-21/h3-4,6 -14,17,25-26H,1-2,5,15-16 ,18-19H2,(H,32,35)(H,33,3 6)/t25-,26-/m0/s1; FCUDWGSHVIZNIL-UIOOFZCWSA-N |
Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O) (=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; Fc 1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)C c3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; c1cc(cn c1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S (=O)(=O)Cc4ccc(cc4)F; c1cc(cnc1)CNC(=O)[ C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(= O)(=O)Cc4ccc(cc4)F |
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
| 46252 | WRY | 1 | C12 H11 F N2 O | InChI=1S/C12H11FN2O/c1-7- 10(12(16)14-2)5-8-3-4-9(1 3)6-11(8)15-7/h3-6H,1-2H3 ,(H,14,16); XTBYDIXZNAOPDG-UHFFFAOYSA-N |
Cc1c(cc2ccc(cc2n1)F)C(=O)NC; CNC(=O)c1cc 2ccc(F)cc2nc1C; N(C)C(=O)c2cc1ccc(F)cc1n c2C |
7-fluoro-N,2-dimethylquinoline-3-carboxamide |
| 46253 | WRZ | 2 | C17 H16 Cl2 N2 O2 | InChI=1S/C17H16Cl2N2O2/c1 -2-16(22)21-14-7-4-11(5-8 -14)17(23)20-10-12-3-6-13 (18)9-15(12)19/h3-9H,2,10 H2,1H3,(H,20,23)(H,21,22); AZICPPMUYWAQMD-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl; Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1 ; CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2C l |
N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide |
| 46254 | WS0 CHEMBL473967 ZINC000147228368 |
2 | C22 H26 N4 O3 | InChI=1S/C22H26N4O3/c1-22 (2)19(26-18-20(23)24-12-2 5-21(18)29-22)16-9-7-15(8 -10-16)14-5-3-13(4-6-14)1 1-17(27)28/h7-10,12-14H,3 -6,11H2,1-2H3,(H,27,28)(H 2,23,24,25)/t13-,14-; FUIYMYNYUHVDPT-HDJSIYSDSA-N |
CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC 4)CC(=O)O)C; CC1(C)Oc2ncnc(N)c2N=C1c3ccc (cc3)[CH]4CC[CH](CC4)CC(O)=O; CC1(C)Oc2n cnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4 )CC(O)=O; O=C(O)CC1CCC(CC1)c1ccc(cc1)C1= Nc2c(ncnc2N)OC1(C)C |
{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid |
| 46255 | WS1 ZINC000098209583 |
1 | C22 H28 N4 O12 | InChI=1S/C22H28N4O12/c27- 7-12-15(30)16(31)18(33)21 (38-12)36-8-9-2-1-3-10(24 -9)19(34)23-6-11-14(29)17 (32)20(37-11)26-5-4-13(28 )25-22(26)35/h1-5,11-12,1 4-18,20-21,27,29-33H,6-8H 2,(H,23,34)(H,25,28,35)/t 11-,12+,14-,15-,16-,17-,1 8-,20-,21-/m1/s1; KPOTWZYLDCHCIG-MJELCBSSSA-N |
OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H ]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4= O)[C@H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH] (OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[C H]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1 O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(= O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C 1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(c cc3)COC4OC(C(O)C(O)C4O)CO; c1cc(nc(c1)C( =O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC (=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@ H]([C@@H](O4)CO)O)O)O |
6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide |
| 46256 | WS2 ZINC000263620665 |
1 | C22 H28 N4 O12 | InChI=1S/C22H28N4O12/c27- 7-12-15(30)16(31)18(33)21 (38-12)36-8-9-2-1-3-10(24 -9)19(34)23-6-11-14(29)17 (32)20(37-11)26-5-4-13(28 )25-22(26)35/h1-5,11-12,1 4-18,20-21,27,29-33H,6-8H 2,(H,23,34)(H,25,28,35)/t 11-,12-,14-,15+,16+,17-,1 8+,20-,21-/m1/s1; KPOTWZYLDCHCIG-GBMKPDNQSA-N |
c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@ @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H] ([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]1O [CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH]( O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[ CH]1O; OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O) NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(= O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O; c1cc( nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O) O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C1C=CN(C( =O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4 OC(C(O)C(O)C4O)CO |
6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide |
| 46257 | WS3 ZINC000098209586 |
1 | C22 H28 N4 O12 | InChI=1S/C22H28N4O12/c27- 7-12-15(30)16(31)18(33)21 (38-12)36-8-9-2-1-3-10(24 -9)19(34)23-6-11-14(29)17 (32)20(37-11)26-5-4-13(28 )25-22(26)35/h1-5,11-12,1 4-18,20-21,27,29-33H,6-8H 2,(H,23,34)(H,25,28,35)/t 11-,12-,14-,15+,16+,17-,1 8-,20-,21+/m1/s1; KPOTWZYLDCHCIG-DSVOXYOZSA-N |
c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@ @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@ H]([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH] 1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH ](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O )[CH]1O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3 C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O) O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O) c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO; OC[C@H] 1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]( [C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O )[C@@H](O)[C@H]1O |
5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine |
| 46258 | WS4 ZINC000020216228 |
1 | C11 H11 N3 O2 | InChI=1S/C11H11N3O2/c1-14 -7-8(6-12-14)11(16)13-9-2 -4-10(15)5-3-9/h2-7,15H,1 H3,(H,13,16); BOTWCSZQXQBVCZ-UHFFFAOYSA-N |
Cn1cc(cn1)C(=O)Nc2ccc(O)cc2; n2n(cc(C(=O )Nc1ccc(cc1)O)c2)C; Cn1cc(cn1)C(=O)Nc2cc c(cc2)O |
N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide |
| 46259 | WS5 CHEMBL5419108 |
1 | C25 H33 F N4 O4 S | InChI=1S/C25H33FN4O4S/c1- 18(2)14-22(24(31)28-16-20 -6-5-12-27-15-20)29-25(32 )23-7-3-4-13-30(23)35(33, 34)17-19-8-10-21(26)11-9- 19/h5-6,8-12,15,18,22-23H ,3-4,7,13-14,16-17H2,1-2H 3,(H,28,31)(H,29,32)/t22- ,23-/m0/s1; SOAYYWKJGVKGEN-GOTSBHOMSA-N |
CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S( =O)(=O)Cc3ccc(cc3)F; CC(C)C[C@@H](C(=O)N Cc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc 3ccc(cc3)F; CC(C)C[CH](NC(=O)[CH]1CCCCN1 [S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3; CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)( =O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3 |
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide |
| 46260 | WS6 ZINC000098209588 |
4 | C11 H13 N5 O2 | InChI=1S/C11H13N5O2/c1-11 -4-2-3-5(17)7(11)13-6-8(1 6-11)14-10(12)15-9(6)18/h 2-4H2,1H3,(H4,12,14,15,16 ,18)/t11-/m0/s1; FFUUFCSJQNSUEJ-NSHDSACASA-N |
C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C C12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N; O=C2 C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C |
(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione |
| 46261 | WS7 ZINC000098209590 |
4 | C11 H15 N5 O | InChI=1S/C11H15N5O/c1-11- 5-3-2-4-6(11)13-7-8(16-11 )14-10(12)15-9(7)17/h2-5H 2,1H3,(H4,12,14,15,16,17) /t11-/m0/s1; XYPFLEQXXSUWGL-NSHDSACASA-N |
C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O; CC12 CCCCC1=NC3=C(N2)N=C(NC3=O)N; C[C]12CCCCC 1=NC3=C(N2)N=C(N)NC3=O; O=C2C=3N=C1CCCCC 1(NC=3N=C(N)N2)C |
(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one |
| 46262 | WS8 ZINC000169745424 |
4 | C8 H11 B O4 | InChI=1S/C8H11BO4/c1-12-7 -3-6(9(10)11)4-8(5-7)13-2 /h3-5,10-11H,1-2H3; XUIURRYWQBBCCK-UHFFFAOYSA-N |
COc1cc(OC)cc(c1)B(O)O; B(c1cc(cc(c1)OC)O C)(O)O; COc1cc(cc(OC)c1)B(O)O |
(3,5-dimethoxyphenyl)boronic acid |
| 46263 | WS9 | 4 | C24 H25 F3 N4 O5 | InChI=1S/C24H25F3N4O5/c25 -24(26,27)36-17-6-3-15(4- 7-17)23(9-10-23)22(34)31- 12-1-2-18(31)21(33)30-16( 14-19(28)32)5-8-20-29-11- 13-35-20/h3-8,11,13,16,18 H,1-2,9-10,12,14H2,(H2,28 ,32)(H,30,33); NPUBRLWTCZFTGN-UHFFFAOYSA-N |
c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(= O)N)C=Cc4ncco4)OC(F)(F)F; FC(F)(F)Oc1ccc (cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1n cco1)CC(N)=O; c1cc(ccc1C2(CC2)C(=O)N3CCC [C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4) OC(F)(F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C (=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn 4; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O) C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4 |
N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
| 46264 | WSA CHEMBL1163060 ZINC000044387166 |
5 | C21 H24 N8 O7 S | InChI=1S/C21H24N8O7S/c22- 12(5-10-6-24-13-4-2-1-3-1 1(10)13)20(32)28-37(33,34 )35-7-14-16(30)17(31)21(3 6-14)29-9-27-15-18(23)25- 8-26-19(15)29/h1-4,6,8-9, 12,14,16-17,21,24,30-31H, 5,7,22H2,(H,28,32)(H2,23, 25,26)/t12-,14+,16+,17+,2 1+/m0/s1; RQAVKMXDGHWLGD-BFNSABJLSA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OC C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C(NS( =O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C (N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]2)C [C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@ H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N; N[CH] (Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45; N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O) (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn c5c(N)ncnc45 |
5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE |
| 46265 | WSB | 2 | C10 H17 N2 O14 P3 | InChI=1S/C10H17N2O14P3/c1 3-6-1-2-12(10(16)11-6)9-8 (15)7(14)5(25-9)3-24-27(1 7,18)4-28(19,20)26-29(21, 22)23/h1-2,5,7-9,14-15H,3 -4H2,(H,17,18)(H,19,20)(H ,11,13,16)(H2,21,22,23)/t 5-,7-,8-,9-/m1/s1; UJLGWNDCUWVLAK-ZOQUXTDFSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P] (O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[C @H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O) C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP( =O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)( O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1 O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]( [C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O )O |
5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine |
| 46266 | WSD CHEMBL402134 ZINC000029128568 |
4 | C10 H13 N5 O2 | InChI=1S/C10H13N5O2/c1-4( 16)6-10(2,3)15-7-5(12-6)8 (17)14-9(11)13-7/h1-3H3,( H4,11,13,14,15,17); WLVJPLIOOQQZAE-UHFFFAOYSA-N |
CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N; CC(= O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O; O=C2NC(= NC1=C2N=C(C(=O)C)C(N1)(C)C)N |
6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one |
| 46267 | WSF | 3 | C26 H51 O8 P | InChI=1S/C26H51O8P/c1-5-7 -9-11-12-14-15-17-25(27)3 1-21-24(34-26(28)18-16-13 -10-8-6-2)22-33-35(29,30) 32-20-19-23(3)4/h23-24H,5 -22H2,1-4H3,(H,29,30)/t24 -/m1/s1; IMPGTAQAVHSDIP-XMMPIXPASA-N |
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C )OC(=O)CCCCCCC; CCCCCCCCCC(=O)OC[CH](CO[ P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC; CCCCCCC CCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(= O)CCCCCCC; CCCCCCCCCC(=O)OCC(COP(=O)(O)O CCC(C)C)OC(=O)CCCCCCC; O=C(OC(COP(O)(=O) OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC |
(2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate |
| 46268 | WSG CHEMBL5497547 ZINC000037501556 |
1 | C12 H12 F N3 O | InChI=1S/C12H12FN3O/c1-2- 16-8-11(7-14-16)15-12(17) 9-3-5-10(13)6-4-9/h3-8H,2 H2,1H3,(H,15,17); OBDJLTJVFBLJIR-UHFFFAOYSA-N |
CCn1cc(NC(=O)c2ccc(F)cc2)cn1; n2(CC)ncc( NC(=O)c1ccc(cc1)F)c2; CCn1cc(cn1)NC(=O)c 2ccc(cc2)F |
N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide |
| 46269 | WSH CHEMBL1738926 ZINC000034195842 |
6 | C25 H21 N5 O2 | InChI=1S/C25H21N5O2/c1-17 -28-29-24-23(27-25(31)32- 16-18-10-4-2-5-11-18)26-2 2(19-12-6-3-7-13-19)20-14 -8-9-15-21(20)30(17)24/h2 -15,23H,16H2,1H3,(H,27,31 )/t23-/m0/s1; TUWDLUFFAHHNEF-QHCPKHFHSA-N |
Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4 )c5ccccc5; Cc1nnc2[CH](NC(=O)OCc3ccccc3) N=C(c4ccccc4)c5ccccc5n12; Cc1nnc2[C@H](N C(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12 ; Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4 ccccc4)c5ccccc5; O=C(OCc1ccccc1)NC4N=C(c 2ccccc2n3c4nnc3C)c5ccccc5 |
BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE |
| 46270 | WSI CHEMBL5556908 |
1 | C20 H15 Cl N2 O5 S | InChI=1S/C20H15ClN2O5S/c2 1-14-8-10-15(11-9-14)22-1 9(24)13-4-3-5-16(12-13)29 (27,28)23-18-7-2-1-6-17(1 8)20(25)26/h1-12,23H,(H,2 2,24)(H,25,26); VFTDTUYAXCTQQQ-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C( =O)Nc3ccc(cc3)Cl; OC(=O)c1ccccc1N[S](=O) (=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3 |
2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid |
| 46271 | WSJ CHEMBL1525092 ZINC000000340466 |
1 | C12 H15 N3 O3 S | InChI=1S/C12H15N3O3S/c1-9 -11(13-19(3,17)18)12(16)1 5(14(9)2)10-7-5-4-6-8-10/ h4-8,13H,1-3H3; BDOBGHXBYQIIGP-UHFFFAOYSA-N |
CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C; N 1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C; CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2 |
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide |
| 46272 | WSK CHEMBL411084 DB01731 ZINC000000626528 |
1 | C17 H18 Br2 N2 O | InChI=1S/C17H18Br2N2O/c1- 20(2)9-13(22)10-21-16-5-3 -11(18)7-14(16)15-8-12(19 )4-6-17(15)21/h3-8,13,22H ,9-10H2,1-2H3/t13-/m0/s1; XUBJEDZHBUPBKL-ZDUSSCGKSA-N |
CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O; CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc1 3; CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br) ccc13; CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc( c3)Br)Br)O; Brc3cc2c1cc(Br)ccc1n(c2cc3)C C(O)CN(C)C |
(2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL; (S)-WISKOSTATIN |
| 46273 | WSL CHEMBL5396132 |
1 | C15 H14 Cl F N6 O2 | InChI=1S/C15H14ClFN6O2/c1 6-10-5-13(17)15(19-6-10)2 5-12-3-1-9(2-4-12)14-20-2 2-23(21-14)7-11(18)8-24/h 1-6,11,24H,7-8,18H2/t11-/ m0/s1; VPYZGXYQYYTKOV-NSHDSACASA-N |
N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F )cc2; c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc( cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2ccc(Oc3nc c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)C[C@@H] (CO)N)Oc3c(cc(cn3)Cl)F |
(2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol |
| 46274 | WSM ZINC000011568785 |
1 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c12-6 -3-7-13-9-4-1-2-5-10(9)15 -8-11(13)14/h1-2,4-5H,3,6 -8,12H2; HKOUXYKBIBMSMY-UHFFFAOYSA-N |
c1ccc2c(c1)N(C(=O)CO2)CCCN; NCCCN1C(=O)C Oc2ccccc12; NCCCN2c1c(cccc1)OCC2=O |
4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one |
| 46275 | WSN | 20 | C26 H28 F2 N4 O4 | InChI=1S/C26H28F2N4O4/c27 -18-6-3-16(21(28)12-18)15 -36-20-7-4-17(5-8-20)26(9 -10-26)25(35)32-11-1-2-22 (32)24(34)31-19(14-29)13- 23(30)33/h3-8,12,14,19,22 ,29H,1-2,9-11,13,15H2,(H2 ,30,33)(H,31,34)/b29-14-/ t19-,22-/m0/s1; UTRUAJSKSGNHPD-DIJIZMSBSA-N |
O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1 ccc(OCc2ccc(F)cc2F)cc1; c1cc(ccc1C2(CC2) C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc( cc4F)F; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1 C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N ; [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCC N1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2) c3ccc(OCc4ccc(F)cc4F)cc3)C=N |
N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide |
| 46276 | WSO CHEMBL5277255 |
2 | C27 H36 N4 O3 | InChI=1S/C27H36N4O3/c1-9- 10-18(3)34-23-14-12-20(27 (5,6)7)16-21(23)28-26(32) 25-19(4)31(30-29-25)22-15 -17(2)11-13-24(22)33-8/h1 1-16,18H,9-10H2,1-8H3,(H, 28,32)/t18-/m0/s1; UOXKTTLWMUQDFC-SFHVURJKSA-N |
CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc (C)ccc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=O)c 2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1; C CC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc (ccc3OC)C)C)C(C)(C)C; CCC[C@H](C)Oc1ccc( cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C) C; CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc (ccc3OC)C)C)C(C)(C)C |
(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 46277 | WSP | 5 | C13 H21 N O2 | InChI=1S/C13H21NO2/c1-11- 12(6-4-8-14-11)5-2-3-7-13 (12)15-9-10-16-13/h2-10H2 ,1H3/t12-/m0/s1; NFGZUBPFTHPCRY-LBPRGKRZSA-N |
CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@@]12 CCCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3 |
Spiroimine (-)-4 S; (6~{S})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene; (S)-(-)-Spiroimine |
| 46278 | WSQ | 0 | Mo8 O28 | InChI=1S/8Mo.28O/q;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;4* +1;2*+2; SDHAQKDVRMJJGZ-UHFFFAOYSA-N |
O=[Mo]12(=O)(=O)O[Mo]34(=O)(=O)[O+]1[Mo] 567(=O)[O+]2[Mo]89(=O)(=O)[O+2]51[Mo]2(= O)(=O)(O8)O[Mo]5(=O)(=O)(=O)[O+]2[Mo]11( =O)([O+2]36[Mo](=O)(=O)([O+]51)(O4)O7)O9 ; O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(= O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O )O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O )O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10% 12)[O++]367)[O+]48 |
OCTAMOLYBDATE |
| 46279 | WSR | 16 | C25 H41 F O5 S | InChI=1S/C25H41FO5S/c1-16 (4-6-18(27)15-26)21-8-9-2 2-20-7-5-17-14-19(31-32(2 8,29)30)10-12-24(17,2)23( 20)11-13-25(21,22)3/h16-1 7,19-23H,4-15H2,1-3H3,(H, 28,29,30)/t16-,17-,19-,20 +,21-,22+,23+,24+,25-/m1/ s1; MVPISWRWXKQVBV-CIQXVCGBSA-N |
C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4 C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O) =O; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(C CC(C4)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)CF) [C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC [C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; C [C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS (=O)(=O)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4 CC(CCC4(C)C3CCC12C)OS(=O)(=O)O |
(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name) |
| 46280 | WSS ZINC000085546476 |
29 | C44 H85 N O8 P | InChI=1S/C44H84NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -26-28-30-32-34-36-43(46) 50-40-42(41-52-54(48,49)5 1-39-38-45(3,4)5)53-44(47 )37-35-33-31-29-27-25-23- 21-19-17-15-13-11-9-7-2/h 20-23,42H,6-19,24-41H2,1- 5H3/p+1/b22-20+,23-21-/t4 2-/m1/s1; SNKAWJBJQDLSFF-TWROKUQOSA-O |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC [N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; C( OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC [C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCC C)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C= C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC CCC=CCCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O) OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O )CCCCCCC\C=C/CCCCCCCC |
tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium |
| 46281 | WST DB08737 ZINC000014972418 |
2 | C18 H18 O3 | InChI=1S/C18H18O3/c19-12- 9-7-11(8-10-12)18-14-4-1- 3-13(14)17-15(20)5-2-6-16 (17)21-18/h2,5-10,13-14,1 8-20H,1,3-4H2/t13-,14+,18 +/m1/s1; FSYFYSFYUHBIHE-GLJUWKHASA-N |
Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34; c1c c(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc( cc4)O)O; Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[ C@@H]4CCC[C@H]24; Oc1ccc(cc1)[CH]2Oc3ccc c(O)c3[CH]4CCC[CH]24; c1cc(c2c(c1)OC(C3C 2CCC3)c4ccc(cc4)O)O |
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL |
| 46282 | WSV | 1 | C23 H23 N5 O4 | InChI=1S/C23H23N5O4/c1-28 (22(29)10-24)13-15-5-3-4- 6-17(15)21-12-26-23(32-21 )27-16-7-8-18(19(9-16)30- 2)20-11-25-14-31-20/h3-9, 11-12,14H,10,13,24H2,1-2H 3,(H,26,27); QYCMGEUJGWHGNW-UHFFFAOYSA-N |
COc1cc(Nc2oc(cn2)c3ccccc3CN(C)C(=O)CN)cc c1c4ocnc4; CN(Cc1ccccc1c2cnc(o2)Nc3ccc(c (c3)OC)c4cnco4)C(=O)CN |
2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide |
| 46283 | WSW | 2 | C25 H30 N4 O6 S | InChI=1S/C25H30N4O6S/c1-3 6(34,35)20-10-18(21-6-3-7 -27-28-21)9-19(11-20)26-1 2-16-4-2-5-17(8-16)13-29- 14-23(31)25(33)24(32)22(2 9)15-30/h2-11,22-26,30-33 H,12-15H2,1H3/t22-,23+,24 -,25-/m1/s1; ITFAXCBRKSPWOG-ZFFYZDHPSA-N |
CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C (C(C3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c c(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H] ([C@H]3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1 cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O )[C@H]3CO)c2)cc(c1)c4cccnn4; CS(=O)(=O)c 1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)cc c1)c1cccnn1; C[S](=O)(=O)c1cc(NCc2cccc(C N3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1 )c4cccnn4 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
| 46284 | WSX | 4 | C28 H38 N4 O4 | InChI=1S/C28H38N4O4/c1-9- 11-20(10-2)36-24-14-12-19 (28(4,5)6)16-22(24)29-27( 33)26-18(3)32(31-30-26)23 -17-21(34-7)13-15-25(23)3 5-8/h12-17,20H,9-11H2,1-8 H3,(H,29,33)/t20-/m0/s1; HPFQSDGKIYUBEE-FQEVSTJZSA-N |
CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC) c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C) C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2 )c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@H](CC) Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC )C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n (nn2)c3cc(ccc3OC)OC)C)C(C)(C)C |
(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 46285 | WSY ZINC000000818919 |
1 | C7 H11 N3 O2 | InChI=1S/C7H11N3O2/c1-5-8 -6(2)10(9-5)4-3-7(11)12/h 3-4H2,1-2H3,(H,11,12); ZEQPXXPPGJVSJN-UHFFFAOYSA-N |
n1(CCC(=O)O)c(C)nc(n1)C; Cc1nn(CCC(O)=O) c(C)n1; Cc1nc(n(n1)CCC(=O)O)C |
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid |
| 46286 | WT0 CHEMBL5417567 |
2 | C21 H27 Br N2 O6 S | InChI=1S/C21H27BrN2O6S/c1 -31(29,30)17-7-15(22)6-16 (8-17)23-9-13-3-2-4-14(5- 13)10-24-11-19(26)21(28)2 0(27)18(24)12-25/h2-8,18- 21,23,25-28H,9-12H2,1H3/t 18-,19+,20-,21-/m1/s1; MEVZWRPYGMTMRS-PLACYPQZSA-N |
CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C (O)C(O)C2CO)ccc1; CS(=O)(=O)c1cc(cc(c1)B r)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O; C[S] (=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O) [C@@H](O)[C@H](O)[C@H]3CO)c2)c1; CS(=O)( =O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]( [C@H]([C@@H]([C@H]3CO)O)O)O; C[S](=O)(=O )c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[ CH](O)[CH]3CO)c2)c1 |
(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
| 46287 | WT1 | 2 | C29 H40 N4 O5 | InChI=1S/C29H40N4O5/c1-10 -12-20(11-2)38-23-14-13-1 9(29(4,5)6)15-21(23)30-28 (34)27-18(3)33(32-31-27)2 2-16-25(36-8)26(37-9)17-2 4(22)35-7/h13-17,20H,10-1 2H2,1-9H3,(H,30,34)/t20-/ m0/s1; YFTNXUROGXJXND-FQEVSTJZSA-N |
CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC )OC)c2C)c(OC(CC)CCC)cc1; CCC[C@H](CC)Oc1 ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)O C)C)C(C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(= O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc( c(cc3OC)OC)OC)C)C(C)(C)C; CCC[CH](CC)Oc1 ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3O C)C(C)(C)C |
(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide |
| 46288 | WT2 ZINC000263620614 |
2 | C7 H13 N3 O3 | InChI=1S/C7H13N3O3/c8-5(7 (12)13)2-1-3-10-6(9)4-11/ h4-5H,1-3,8H2,(H2,9,10)(H ,12,13)/t5-/m0/s1; JPSGSOHVMKIFBG-YFKPBYRVSA-N |
N[CH](CCCNC(=N)C=O)C(O)=O; N[C@@H](CCCNC (=N)C=O)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C =O; C(C[C@@H](C(=O)O)N)CNC(=N)C=O; C(CC( C(=O)O)N)CNC(=N)C=O |
(S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID |
| 46289 | WT3 CHEMBL5565547 |
1 | C20 H20 F N5 O3 S | InChI=1S/C20H20FN5O3S/c1- 29-18-10-13(6-7-17(18)21) 16-12-23-20-25-14-4-2-5-1 5(11-14)30(27,28)24-9-3-8 -22-19(16)26-20/h2,4-7,10 -12,24H,3,8-9H2,1H3,(H2,2 2,23,25,26); QPDPAWXTOAVKLC-UHFFFAOYSA-N |
COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cc cc(c4)N3; COc1cc(ccc1F)c2cnc3Nc4cccc(c4) [S](=O)(=O)NCCCNc2n3 |
6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide |
| 46290 | WT4 ZINC000098209591 |
1 | C14 H25 N3 O6 S2 | InChI=1S/C14H25N3O6S2/c1- 25-7-10(14(22)23)17-12(19 )9(5-6-24)16-11(18)4-2-3- 8(15)13(20)21/h8-10,24H,2 -7,15H2,1H3,(H,16,18)(H,1 7,19)(H,20,21)(H,22,23)/t 8-,9-,10+/m0/s1; QPRNCXQXRPJRSM-LPEHRKFASA-N |
CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CC C[C@@H](C(=O)O)N; O=C(NC(C(=O)O)CSC)C(NC (=O)CCCC(C(=O)O)N)CCS; CSC[CH](NC(=O)[CH ](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CSC C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N ; CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@ H](N)C(O)=O)C(O)=O |
N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine |
| 46291 | WT5 CHEMBL5425692 |
3 | C24 H30 N4 O4 | InChI=1S/C24H30N4O4/c1-15 -8-16(20-6-3-7-25-20)10-1 9(9-15)26-11-17-4-2-5-18( 27-17)12-28-13-22(30)24(3 2)23(31)21(28)14-29/h2-10 ,21-26,29-32H,11-14H2,1H3 /t21-,22+,23-,24-/m1/s1; FVGKDBDETCVPLQ-UEQSERJNSA-N |
Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H] ([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4; Cc1cc (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[ C@H]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc(cc(c1 )NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[ nH]4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[ CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc (cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O )C2CO)ccc1 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol |
| 46292 | WT6 CHEMBL2086473 ZINC000035160102 |
4 | C13 H16 N2 O3 S | InChI=1S/C13H16N2O3S/c1-2 -13(16)14-11-5-7-12(8-6-1 1)19(17,18)15-9-3-4-10-15 /h2,5-8H,1,3-4,9-10H2,(H, 14,16); YWRDIVXHYHFOLT-UHFFFAOYSA-N |
C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2; C =CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2 |
~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide |
| 46293 | WT7 | 3 | C14 H22 N5 O7 P | InChI=1S/C14H22N5O7P/c1-2 -3-4-24-27(22,23)25-5-8-1 0(20)11(21)14(26-8)19-7-1 8-9-12(15)16-6-17-13(9)19 /h6-8,10-11,14,20-21H,2-5 H2,1H3,(H,22,23)(H2,15,16 ,17)/t8-,10-,11-,14-/m1/s 1; VOMQEXIAZJZJAB-IDTAVKCVSA-N |
CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(N)ncnc23; C1(C(C(C(O1)n3cnc2c( N)ncnc23)O)O)COP(OCCCC)(=O)O; CCCCOP(=O) (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3 c2ncnc3N)O)O; CCCCOP(=O)(O)OCC1C(C(C(O1) n2cnc3c2ncnc3N)O)O; CCCCO[P](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23 |
5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine |
| 46294 | WT8 | 0 | C13 H23 N3 O7 | InChI=1S/C13H23N3O7/c1-5( 17)9(16-7(3)18)11-10(15-6 (2)14)8(19)4-13(22,23-11) 12(20)21/h5,8-11,17,19,22 H,4H2,1-3H3,(H2,14,15)(H, 16,18)(H,20,21)/t5-,8-,9- ,10-,11-,13+/m0/s1; GEBKXROHYJDJCX-RDDKKDHWSA-N |
C[CH](O)[CH](NC(C)=O)[CH]1O[C](O)(C[CH]( O)[CH]1NC(C)=N)C(O)=O; [H]/N=C(/C)\NC1C( CC(OC1C(C(C)O)NC(=O)C)(C(=O)O)O)O; C[C@H ](O)[C@H](NC(C)=O)[C@@H]1O[C@](O)(C[C@H] (O)[C@@H]1NC(C)=N)C(O)=O; CC(C(C1C(C(CC( O1)(C(=O)O)O)O)NC(=N)C)NC(=O)C)O |
7-Acetamido-5-acetimidoyl-3,5,7,9-tetradeoxy-L-glycero-L-manno-nonulosonic aci |
| 46295 | WTA | 13 | C12 H18 N5 O7 P | InChI=1S/C12H18N5O7P/c1-2 -22-25(20,21)23-3-6-8(18) 9(19)12(24-6)17-5-16-7-10 (13)14-4-15-11(7)17/h4-6, 8-9,12,18-19H,2-3H2,1H3,( H,20,21)(H2,13,14,15)/t6- ,8-,9-,12-/m1/s1; MXYRBUKSSSUFQO-WOUKDFQISA-N |
CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O )O; CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH ]1O)n2cnc3c(N)ncnc23; CCO[P](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23; CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@ @H](O1)n2cnc3c2ncnc3N)O)O; C1(C(C(O)C(CO P(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3 |
5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine |
| 46296 | WTB | 2 | C21 H23 N3 O5 S | InChI=1S/C21H23N3O5S/c1-3 -20(25)22-15-9-11-18(12-1 0-15)30(27,28)24-13-5-8-1 9(24)21(26)23-16-6-4-7-17 (14-16)29-2/h3-4,6-7,9-12 ,14,19H,1,5,8,13H2,2H3,(H ,22,25)(H,23,26)/t19-/m0/ s1; NFMLSESUYLVCKE-IBGZPJMESA-N |
COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc( cc3)NC(=O)C=C; COc1cccc(NC(=O)[CH]2CCCN2 [S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1; COc1c ccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(N C(=O)C=C)cc3)c1; COc1cccc(c1)NC(=O)[C@@H ]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C |
(2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide |
| 46297 | WTC CHEMBL572934 ZINC000044713071 |
2 | C17 H18 N4 O | InChI=1S/C17H18N4O/c22-17 -14-11-18-21(13-8-4-5-9-1 3)16(14)19-15(20-17)10-12 -6-2-1-3-7-12/h1-3,6-7,11 ,13H,4-5,8-10H2,(H,19,20, 22); FVOYQCUKGQGDKH-UHFFFAOYSA-N |
O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4; c1 ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2; O= C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4 |
6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 46298 | WTD | 2 | C20 H17 F2 N3 O5 | InChI=1S/C20H17F2N3O5/c1- 30-14-9-10(5-6-13(14)26)7 -8-23-19(28)16-17(27)20(2 9)25-18(24-16)15-11(21)3- 2-4-12(15)22/h2-6,9,26-27 H,7-8H2,1H3,(H,23,28)(H,2 4,25,29); YORHGKVJYLNOPJ-UHFFFAOYSA-N |
COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N 2)O)=O)ccc3O; COc1cc(ccc1O)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)ccc1O |
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
| 46299 | WTE | 2 | C34 H42 F N3 O7 | InChI=1S/C34H42FN3O7/c1-2 2(2)17-29(31(39)36-27(20- 28-9-6-15-43-28)19-25-14- 16-44-33(25)41)37-32(40)3 0(18-23-10-12-26(35)13-11 -23)38-34(42)45-21-24-7-4 -3-5-8-24/h3-5,7-8,10-13, 19,22,27-30H,6,9,14-18,20 -21H2,1-2H3,(H,36,39)(H,3 7,40)(H,38,42)/b25-19-/t2 7-,28+,29+,30+/m1/s1; MSFOIQNYTTYSCY-JIXKKDCZSA-N |
CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC( =O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C \2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(= O)OCc4ccccc4; CC(C)C[CH](NC(=O)[CH](Cc1c cc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[C H]3CCCO3)C=C4CCOC4=O; CC(C)C[C@H](NC(=O) [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O )N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O; Fc 1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC( C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O |
N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide; GSK4365096A |
| 46300 | WTF CHEMBL4641320 |
8 | C21 H22 F N3 O3 S2 | InChI=1S/C21H22FN3O3S2/c1 -3-30(27,28)19-7-5-4-6-16 (19)20(26)25-11-10-24(13- 14(25)2)21-23-17-9-8-15(2 2)12-18(17)29-21/h4-9,12, 14H,3,10-11,13H2,1-2H3/t1 4-/m0/s1; UKQOLPNYRVPCBM-AWEZNQCLSA-N |
CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2 C)c3sc4cc(F)ccc4n3; CCS(=O)(=O)c1ccccc1C (=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F; CCS(=O) (=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3 )F)C)cccc4; CC[S](=O)(=O)c1ccccc1C(=O)N2 CCN(C[CH]2C)c3sc4cc(F)ccc4n3; CCS(=O)(=O )c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(c c4s3)F |
[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone |
| 46301 | WTG | 1 | C20 H18 F N3 O5 | InChI=1S/C20H18FN3O5/c1-2 9-15-10-11(6-7-14(15)25)8 -9-22-19(27)16-17(26)20(2 8)24-18(23-16)12-4-2-3-5- 13(12)21/h2-7,10,25-26H,8 -9H2,1H3,(H,22,27)(H,23,2 4,28); HSBCFDIQFPZSGO-UHFFFAOYSA-N |
COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3 ccccc3F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)N= C(N2)c3ccccc3F)ccc1O; c3c(c(OC)cc(CCNC(= O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O |
2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
| 46302 | WTI CHEMBL602931 ZINC000045386294 |
1 | C18 H15 N3 O3 S | InChI=1S/C18H15N3O3S/c19- 17-13(10-1-3-11(4-2-10)18 (20)22)7-12(8-21-17)16-15 -14(9-25-16)23-5-6-24-15/ h1-4,7-9H,5-6H2,(H2,19,21 )(H2,20,22); AWUXFIAHZKNRJF-UHFFFAOYSA-N |
c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O )N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCC Oc34; O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23 )cnc4N |
4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE |
| 46303 | WTJ CHEMBL598973 ZINC000045365283 |
1 | C16 H20 N4 O3 S | InChI=1S/C16H20N4O3S/c1-2 0(2)4-3-18-16(21)11-7-10( 8-19-15(11)17)14-13-12(9- 24-14)22-5-6-23-13/h7-9H, 3-6H2,1-2H3,(H2,17,19)(H, 18,21); XGNFTBBPLXKQQH-UHFFFAOYSA-N |
CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3; CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23; O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N |
2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE |
| 46304 | WTK ZINC000075139497 |
2 | C14 H20 N2 O4 S | InChI=1S/C14H20N2O4S/c1-3 -14(17)15-11-6-7-13(12(10 -11)20-2)21(18,19)16-8-4- 5-9-16/h6-7,10H,3-5,8-9H2 ,1-2H3,(H,15,17); AILXTTJHSNVSTA-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(c(c1)OC)S(=O)(=O)N2CCCC2; CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2 |
~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide; WT6 |
| 46305 | WTM | 1 | C19 H17 F N4 O4 | InChI=1S/C19H17FN4O4/c1-2 8-14-10-11(6-8-21-14)7-9- 22-18(26)15-16(25)19(27)2 4-17(23-15)12-4-2-3-5-13( 12)20/h2-6,8,10,25H,7,9H2 ,1H3,(H,22,26)(H,23,24,27 ); UVUDZFBAAXHOBN-UHFFFAOYSA-N |
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc c3F)ccn1; C=1(NC(=O)C(=C(N=1)C(=O)NCCc2c c(OC)ncc2)O)c3ccccc3F; COc1cc(ccn1)CCNC( =O)C2=C(C(=O)NC(=N2)c3ccccc3F)O |
2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| 46306 | WTN CHEMBL5219789 |
1 | C20 H25 N5 O4 S | InChI=1S/C20H25N5O4S/c1-2 1-14-10-25-19(29-11-14)17 (9-22-25)30(27,28)24-20(2 6)23-18-15-6-2-4-12(15)8- 13-5-3-7-16(13)18/h8-9,14 ,21H,2-7,10-11H2,1H3,(H2, 23,24,26)/t14-/m0/s1; NDRARVKETDZHBS-AWEZNQCLSA-N |
CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5 c3CCC5)CCC4)OC1; CN[CH]1COc2n(C1)ncc2[S] (=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35; O=C(N c1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(CO c12)NC; CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O )NC(=O)Nc3c4CCCc4cc5CCCc35; CN[C@H]1Cn2c (c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)C CC4)OC1 |
(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide |
| 46307 | WTO | 3 | C15 H20 N2 O5 S | InChI=1S/C15H20N2O5S/c1-3 -14(18)16-11-6-8-12(9-7-1 1)23(20,21)17-10-4-5-13(1 7)15(19)22-2/h6-9,13H,3-5 ,10H2,1-2H3,(H,16,18)/t13 -/m0/s1; XUWWNCVLMRGMIO-ZDUSSCGKSA-N |
CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C( =O)OC; CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC 2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N 2CCC[CH]2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S]( =O)(=O)N2CCC[C@H]2C(=O)OC |
methyl (2~{S})-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxylate |
| 46308 | WTP CHEMBL3426891 ZINC000223794853 |
2 | C20 H27 Cl N6 O | InChI=1S/C20H27ClN6O/c1-2 6-8-10-27(11-9-26)16-6-4- 15(5-7-16)24-20-23-14-18( 21)19(25-20)22-13-17-3-2- 12-28-17/h4-7,14,17H,2-3, 8-13H2,1H3,(H2,22,23,24,2 5)/t17-/m1/s1; MMJSYUQCKWEFRW-QGZVFWFLSA-N |
CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCC O4)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C @H]4CCCO4)n3)cc2; c1(nc(ncc1Cl)Nc3ccc(N2 CCN(C)CC2)cc3)NCC4OCCC4; CN1CCN(CC1)c2cc c(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl; CN1C CN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3 )cc2 |
5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine |
| 46309 | WTQ CHEMBL3086507 ZINC000008576277 |
3 | C5 H5 N O2 | InChI=1S/C5H5NO2/c7-4-2-1 -3-5(8)6-4/h1-3H,(H2,6,7, 8); WLFXSECCHULRRO-UHFFFAOYSA-N |
Oc1cccc(O)n1; c1cc(nc(c1)O)O | pyridine-2,6-diol |
| 46310 | WTS CHEMBL27768 ZINC000004096162 |
1 | C28 H40 O8 | InChI=1S/C28H40O8/c1-7-9- 20(30)35-24-16(4)27(34)18 (22-25(5,6)28(22,24)36-21 (31)10-8-2)12-17(14-29)13 -26(33)19(27)11-15(3)23(2 6)32/h11-12,16,18-19,22,2 4,29,33-34H,7-10,13-14H2, 1-6H3/t16-,18+,19-,22-,24 -,26-,27-,28-/m1/s1; BQJRUJTZSGYBEZ-YVQNUNKESA-N |
CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O )CO)C4C1(C4(C)C)OC(=O)CCC)O)C; CCCC(=O)O [C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@ H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O C(=O)CCC)O)C; CCCC(=O)O[C@@H]1[C@@H](C)[ C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C= C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC; CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C) OC(=O)CCC)OC(CCC)=O)C)(C4=O)O; CCCC(=O)O [CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[ CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CC C |
Phorbol 12,13-dibutyrate; (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate |
| 46311 | WTT | 2 | C30 H28 F3 N3 O4 | InChI=1S/C30H28F3N3O4/c31 -30(32,33)40-25-12-3-20(4 -13-25)16-34-29(39)26-18- 36-17-24(11-14-27(36)35-2 6)23-9-7-22(8-10-23)21-5- 1-19(2-6-21)15-28(37)38/h 3-4,7-14,17-19,21H,1-2,5- 6,15-16H2,(H,34,39)(H,37, 38)/t19-,21-; KFGSQOIWOCDWAS-XUTJKUGGSA-N |
c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4 )C5CCC(CC5)CC(=O)O)OC(F)(F)F; OC(=O)C[C@ H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3 )C(=O)NCc5ccc(OC(F)(F)F)cc5; O=C(O)CC1CC C(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1 ccc(OC(F)(F)F)cc1; OC(=O)C[CH]1CC[CH](CC 1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc( OC(F)(F)F)cc5 |
[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid |
| 46312 | WTU ZINC000000357499 |
2 | C13 H18 N2 O3 S | InChI=1S/C13H18N2O3S/c1-2 -13(16)14-11-5-7-12(8-6-1 1)19(17,18)15-9-3-4-10-15 /h5-8H,2-4,9-10H2,1H3,(H, 14,16); BUKVLOUZYWYDCR-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2; CCC( =O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2 |
~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide; WT6 |
| 46313 | WTV | 2 | C34 H44 F N3 O7 | InChI=1S/C34H44FN3O7/c1-2 2(2)17-29(31(39)36-27(20- 28-9-6-15-43-28)19-25-14- 16-44-33(25)41)37-32(40)3 0(18-23-10-12-26(35)13-11 -23)38-34(42)45-21-24-7-4 -3-5-8-24/h3-5,7-8,10-13, 22,25,27-30H,6,9,14-21H2, 1-2H3,(H,36,39)(H,37,40)( H,38,42)/t25-,27+,28+,29- ,30-/m0/s1; KTLVPXDSLURVFT-PAVWDGINSA-N |
CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O )C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N C(=O)OCc4ccccc4; Fc1ccc(cc1)CC(NC(=O)OCc 1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1) CC1CCOC1=O; CC(C)C[CH](NC(=O)[CH](Cc1ccc (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH] 3CCCO3)C[CH]4CCOC4=O; CC(C)C[C@H](NC(=O) [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O )N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O; C C(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O )C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4 |
N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide |
| 46314 | WTZ ZINC000001731112 |
1 | C5 H10 O4 | InChI=1S/C5H10O4/c1-3(6)5 (2,9)4(7)8/h3,6,9H,1-2H3, (H,7,8)/t3-,5-/m1/s1; AOWPAWLEXIYETE-NQXXGFSBSA-N |
C[C@H]([C@](C)(C(=O)O)O)O; CC(C(C)(C(=O) O)O)O; O=C(O)C(O)(C)C(O)C; C[CH](O)[C](C )(O)C(O)=O; C[C@@H](O)[C@@](C)(O)C(O)=O |
(2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid |
| 46315 | WU0 CHEMBL66223 |
1 | C20 H14 O4 | InChI=1S/C20H14O4/c21-19( 22)15-8-4-13(5-9-15)17-2- 1-3-18(12-17)14-6-10-16(1 1-7-14)20(23)24/h1-12H,(H ,21,22)(H,23,24); KFHMRRYUOBRPAA-UHFFFAOYSA-N |
c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C( =O)O; OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc 3)C(O)=O |
4-[3-(4-carboxyphenyl)phenyl]benzoic acid; [1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid |
| 46316 | WU1 CHEMBL4853072 |
2 | C27 H31 Cl N4 O2 | InChI=1S/C27H31ClN4O2/c1- 17-26(18(2)34-31-17)20-13 -14-32-25(16-20)30-23(27( 32)29-21-7-5-4-6-8-21)11- 9-19-10-12-24(33-3)22(28) 15-19/h10,12-16,21,29H,4- 9,11H2,1-3H3; NZXSWCLCRDCHGN-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)C Cc5ccc(c(c5)Cl)OC; COc1ccc(CCc2nc3cc(ccn 3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl |
2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine |
| 46317 | WU2 | 6 | C29 H40 N4 O4 | InChI=1S/C29H40N4O4/c1-10 -12-21(11-2)37-24-14-13-2 0(29(5,6)7)16-22(24)30-28 (34)27-19(4)33(32-31-27)2 3-15-18(3)25(35-8)17-26(2 3)36-9/h13-17,21H,10-12H2 ,1-9H3,(H,30,34)/t21-/m0/ s1; VDHSAAKREKQAEL-NRFANRHFSA-N |
CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3c c(C)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc( cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C (C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c (n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C; CCC [C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc( C)c(OC)cc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(= O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CC C)cc1 |
(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 46318 | WU3 | 2 | C15 H30 O2 S | InChI=1S/C15H30O2S/c1-3-4 -5-6-7-8-9-10-11-12-13-18 -14(2)15(16)17/h14H,3-13H 2,1-2H3,(H,16,17)/t14-/m0 /s1; YXNWKYMLMYBZSA-AWEZNQCLSA-N |
CCCCCCCCCCCCSC(C)C(=O)O; CCCCCCCCCCCCS[C @@H](C)C(O)=O; CCCCCCCCCCCCS[CH](C)C(O)= O; CCCCCCCCCCCCS[C@@H](C)C(=O)O |
(2S)-2-dodecylsulfanylpropanoic acid |
| 46319 | WU4 | 1 | C28 H37 N3 O | InChI=1S/C28H37N3O/c1-17( 2)11-12-19-9-6-10-20-21-1 4-27-16-31-18(3)8-7-13-28 (31,25(32)30-27)15-22(27) 26(4,5)24(21)29-23(19)20/ h6,9-11,18,22,29H,7-8,12- 16H2,1-5H3,(H,30,32)/t18- ,22+,27+,28-/m0/s1; OMTRTWVJZBEAAJ-AEQSLLNGSA-N |
CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2) (C)C)CC=C(C)C)NC3=O; C[C@H]1CCC[C@@]23C[ C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C [C@]4(CN12)NC3=O; N2C(=O)C51N(C(CCC1)C)C C24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4 C5; C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc( c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O; C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC= C(C)C)cccc6c5C[C]4(CN12)NC3=O |
(6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one |
| 46320 | WU5 | 10 | C25 H41 F O2 | InChI=1S/C25H41FO2/c1-16( 4-6-19(28)15-26)21-8-9-22 -20-7-5-17-14-18(27)10-12 -24(17,2)23(20)11-13-25(2 1,22)3/h16-18,20-23,27H,4 -15H2,1-3H3/t16-,17-,18-, 20+,21-,22+,23+,24+,25-/m 1/s1; YECICDGDDQGLJC-QIAJLKNUSA-N |
C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(C C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O )C)C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3 (CCC(C4)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4 CC(O)CCC4(C)C3CCC12C; C[CH](CCC(=O)CF)[C H]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[ CH]3CC[C]12C; C[C@H](CCC(=O)CF)[C@H]1CC[ C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C) [C@H]3CC[C@]12C |
(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name) |
| 46321 | WU6 | 8 | C26 H32 N4 O6 | InChI=1S/C26H32N4O6/c1-7- 9-18(8-2)36-22-12-10-17(2 6(32)35-6)14-20(22)27-25( 31)24-16(3)30(29-28-24)21 -15-19(33-4)11-13-23(21)3 4-5/h10-15,18H,7-9H2,1-6H 3,(H,27,31)/t18-/m0/s1; BBIKGMAYADRVGI-SFHVURJKSA-N |
CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3 cc(OC)ccc3OC)C(=O)OC; CCC[CH](CC)Oc1ccc( cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)O C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3c c(ccc3OC)OC)C)C(=O)OC; O=C(OC)c1cc(NC(=O )c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc 1; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2 )c3cc(ccc3OC)OC)C)C(=O)OC |
methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate |
| 46322 | WU7 | 1 | C41 H82 N2 O6 P | InChI=1S/C41H81N2O6P/c1-6 -8-10-12-14-16-18-20-21-2 3-25-27-29-31-33-35-41(45 )42-39(38-49-50(46,47)48- 37-36-43(3,4)5)40(44)34-3 2-30-28-26-24-22-19-17-15 -13-11-9-7-2/h20-21,32,34 ,39-40,44H,6-19,22-31,33, 35-38H2,1-5H3,(H-,42,45,4 6,47)/p+1/b21-20-,34-32+/ t39-,40-/m0/s1; NBEADXWAAWCCDG-MIWXFSMVSA-O |
C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+]( C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)= O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)( =O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC CC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+ ](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCC CCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O )OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC CC; CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(= O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC CCCCCC)O |
(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium; N-oleoylsphingosine-1-phosphocholine; C18:1 Sphingomyelin |
| 46323 | WU8 | 2 | C17 H34 O2 S | InChI=1S/C17H34O2S/c1-4-5 -6-7-8-9-10-11-12-13-14-2 0-15-17(2,3)16(18)19/h4-1 5H2,1-3H3,(H,18,19); CBYMTUKZNNXAOB-UHFFFAOYSA-N |
CCCCCCCCCCCCSCC(C)(C)C(=O)O; CCCCCCCCCCC CSCC(C)(C)C(O)=O |
3-dodecylsulfanyl-2,2-dimethyl-propanoic acid |
| 46324 | WU9 | 2 | C32 H51 F O4 | InChI=1S/C32H51FO4/c1-5-1 6-35-17-18-36-19-20-37-26 -12-14-31(3)24(21-26)7-9- 27-29-11-10-28(23(2)6-8-2 5(34)22-33)32(29,4)15-13- 30(27)31/h1,23-24,26-30H, 6-22H2,2-4H3/t23-,24-,26- ,27+,28-,29+,30+,31+,32-/ m1/s1; SORPIYTZLRHZCE-XONLEZLMSA-N |
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C )OCCOCCOCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3 C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C; C[C@H]( CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3 [C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOC C#C)C)C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC COCCOCC#C; FCC(=O)CCC(C)C1CCC2C3CCC4CC(C CC4(C)C3CCC12C)OCCOCCOCC#C |
(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
| 46325 | WUA | 1 | C47 H96 N2 O6 P | InChI=1S/C47H95N2O6P/c1-6 -8-10-12-14-16-18-20-21-2 2-23-24-25-26-27-29-31-33 -35-37-39-41-47(51)48-45( 44-55-56(52,53)54-43-42-4 9(3,4)5)46(50)40-38-36-34 -32-30-28-19-17-15-13-11- 9-7-2/h38,40,45-46,50H,6- 37,39,41-44H2,1-5H3,(H-,4 8,51,52,53)/p+1/b40-38+/t 45-,46-/m0/s1; QEDPUVGSSDPBMD-ZVBYXNGSSA-O |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP( =O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCC CCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC( COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCC CCC)O; [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCC CCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O) =O)(C)C; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C H](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=C CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC( =O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C @@H](O)\C=C\CCCCCCCCCCCCC |
(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium; N-lignoceroylsphingosine-1-phosphocholine; C24 Sphingomyelin |
| 46326 | WUB ZINC000100190646 |
2 | C13 H12 N2 O2 | InChI=1S/C13H12N2O2/c16-1 3(17)8-4-3-7-11-12(8)15-1 0-6-2-1-5-9(10)14-11/h1-3 ,5-8,12,15H,4H2,(H,16,17) /t8-,12+/m1/s1; JMGCBMVXHPNSFZ-PELKAZGASA-N |
OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12; c1cc c2c(c1)NC3C(CC=CC3=N2)C(=O)O; c1ccc2c(c1 )N[C@H]3[C@@H](CC=CC3=N2)C(=O)O; OC(=O)[ C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12; O=C(O)C 3CC=CC2=Nc1ccccc1NC23 |
(1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid |
| 46327 | WUC CHEMBL5400376 |
1 | C39 H41 Cl F N5 O5 S | InChI=1S/C39H41ClFN5O5S/c 1-44-36-30-11-12-32(40)35 (36)37-31(33(43-46(37)3)2 0-50-15-14-49-4)22-52-21- 26-19-27(45(2)42-26)9-7-2 3-16-24-18-25(41)8-10-28( 24)34(17-23)51-13-5-6-29( 30)38(44)39(47)48/h8,10-1 2,16-19H,5-7,9,13-15,20-2 2H2,1-4H3,(H,47,48); QJXIDXIADATUOH-UHFFFAOYSA-N |
Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5 CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C )COCCOC; COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc (OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F )cc7c4)n(C)n3; O=C(O)c1n(C)c2c3ccc(Cl)c2 c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc3 1)c5)c4)c(COCCOC)nn2C |
(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid |
| 46328 | WUD CHEMBL1863513 ZINC000100037855 |
1 | C25 H34 O6 | InChI=1S/C25H34O6/c1-7-12 (2)22(29)31-21-13(3)10-24 -14(4)8-17-18(23(17,5)6)1 6(20(24)28)9-15(11-26)19( 27)25(21,24)30/h7,9-10,14 ,16-19,21,26-27,30H,8,11H 2,1-6H3/b12-7-/t14-,16+,1 7-,18+,19-,21+,24+,25+/m1 /s1; VDJHFHXMUKFKET-WDUFCVPESA-N |
C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C) C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@] 12O)C3=O)C4(C)C)C; CC=C(C)C(=O)O[CH]1C(= C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH] (O)[C]12O)C3=O)C4(C)C)C; C[C@H]=C(C(=O)O C3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C =C3C)=O)O)C; C/C=C(/C)\C(=O)O[C@H]1C(=C[ C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H] 4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C; CC=C(C) C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C) C)CC3C)CO)O)O)C |
ingenol-3-angelate; ingenol mebutate; (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate |
| 46329 | WUE CHEMBL5613141 |
2 | C25 H20 O3 | InChI=1S/C25H20O3/c26-25( 27)24(17-18-7-2-1-3-8-18) 28-21-15-13-20(14-16-21)2 3-12-6-10-19-9-4-5-11-22( 19)23/h1-16,24H,17H2,(H,2 6,27)/t24-/m0/s1; UDWUKDKWHIAYOW-DEOSSOPVSA-N |
c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3cccc4c3 cccc4; c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(c c2)c3cccc4c3cccc4; OC(=O)[CH](Cc1ccccc1) Oc2ccc(cc2)c3cccc4ccccc34; OC(=O)[C@H](C c1ccccc1)Oc2ccc(cc2)c3cccc4ccccc34 |
(2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid |
| 46330 | WUF | 2 | C41 H39 Fe N4 O4 | InChI=1S/C34H34N4O4.C7H7. Fe/c1-7-21-17(3)25-13-26- 19(5)23(9-11-33(39)40)31( 37-26)16-32-24(10-12-34(4 1)42)20(6)28(38-32)15-30- 22(8-2)18(4)27(36-30)14-2 9(21)35-25;1-7-5-3-2-4-6- 7;/h7-8,13-16H,1-2,9-12H2 ,3-6H3,(H4,35,36,37,38,39 ,40,41,42);2-6H,1H2;/q;;+ 2/p-2/b25-13-,26-13-,27-1 4-,28-15-,29-14-,30-15-,3 1-16-,32-16-;;; APVPSSILXIDIAB-HXFTUNQESA-L |
CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc 5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C) C)C(=C(CCC(O)=O)C6=C2)C; O=C(O)CCC1=C(C) C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7 C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1) (n65)(N4=3)N7=8; CC1=C(CCC(O)=O)C2=NC1=C c3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C =C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C; Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([ N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C 7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C |
benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron |
| 46331 | WUG | 2 | C6 H11 N3 | InChI=1S/C6H11N3/c1-4-6(3 -7)9-5(2)8-4/h3,7H2,1-2H3 ,(H,8,9); GEZOFSFHYQGWNK-UHFFFAOYSA-N |
Cc1[nH]c(CN)c(C)n1; Cc1c(CN)nc(n1)C; Cc1 c([nH]c(n1)C)CN |
1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine |
| 46332 | WUH | 0 | C20 H28 N4 O15 P2 | InChI=1S/C20H30N4O15P2/c1 -7-15-16-8(2)18(27)22-20( 29)24(16)14-4-10(12(38-14 )6-35-40(30,31)32)39-41(3 3,34)36-5-11-9(25)3-13(37 -11)23(15)19(28)21-17(7)2 6/h9-16,25-27H,3-6H2,1-2H 3,(H,21,28)(H,22,29)(H,33 ,34)(H2,30,31,32)/p-2/t9- ,10-,11+,12+,13+,14+,15-, 16+/m0/s1; MLKSHAMOXDJESO-BIELKLQGSA-L |
CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4 )COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-] )C)[O-]; CC1=C([O-])NC(=O)N2[C@H]3C[C@H] (O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C @@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C ([O-])NC5=O)C)O3; CC1=C(NC(=O)N2[C@@H]1[ C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4 )COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H ]2O5)O)O)[O-])C)[O-]; CC1=C([O-])NC(=O)N 2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[C H](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(= C([O-])NC5=O)C)O3 |
Thymine dimer |
| 46333 | WUI CHEMBL5593951 |
1 | C26 H27 F3 N6 O | InChI=1S/C26H27F3N6O/c1-1 6-10-25(11-16,24-32-30-15 -33(24)3)20-7-5-6-18(8-20 )22-9-21(26(27,28)29)14-3 5(23(22)36)17(2)19-12-31- 34(4)13-19/h5-9,12-17H,10 -11H2,1-4H3/t16-,17-,25+/ m1/s1; QRNMXYQPWPALPI-BFIDETRKSA-N |
CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H] (C)c4cnn(c4)C)C(F)(F)F)c5nncn5C; C[CH]1C [C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn (C)c4)C3=O)C(F)(F)F)c5nncn5C; C[C@@H]1C[ C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cn n(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1CC(C1) (c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C )C(F)(F)F)c5nncn5C |
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one |
| 46334 | WUJ ZINC000000162619 |
2 | C6 H8 N2 O2 | InChI=1S/C6H8N2O2/c7-6(9) 8-4-5-2-1-3-10-5/h1-3H,4H 2,(H3,7,8,9); AUHRREWMYVOMRT-UHFFFAOYSA-N |
NC(=O)NCc1occc1; NC(NCc1ccco1)=O; c1cc(o c1)CNC(=O)N |
N-[(furan-2-yl)methyl]urea |
| 46335 | WUK | 1 | C27 H29 N3 O5 | InChI=1S/C27H29N3O5/c1-18 (21-13-7-10-19-8-3-5-11-2 2(19)21)28-27(34)23-12-6- 4-9-20(23)14-15-24(31)29- 30-25(32)16-17-26(33)35-2 /h3-13,18H,14-17H2,1-2H3, (H,28,34)(H,29,31)(H,30,3 2)/t18-/m1/s1; KCRIVPTZKJZJHI-GOSISDBHSA-N |
C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC( =O)NNC(=O)CCC(=O)OC; CC(c1cccc2c1cccc2)N C(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC; CO C(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H] (C)c2cccc3ccccc23; COC(=O)CCC(=O)NNC(=O) CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23; O =C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C) c1cccc2ccccc21 |
methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate |
| 46336 | WUL CHEMBL2030376 ZINC000084758264 |
1 | C15 H14 Br N3 O3 | InChI=1S/C15H14BrN3O3/c16 -8-1-2-11-10(5-8)13-14(22 -11)15(21)18-12(17-13)7-1 9-4-3-9(20)6-19/h1-2,5,9, 20H,3-4,6-7H2,(H,17,18,21 )/t9-/m0/s1; FRRLLRQAGKSVMU-VIFPVBQESA-N |
c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@ @H](C4)O; O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(B r)cc34)C(=O)N2; c1cc2c(cc1Br)c3c(o2)C(=O )NC(=N3)CN4CCC(C4)O; Brc4cc3c(oc1c3N=C(N C1=O)CN2CCC(O)C2)cc4; O[C@H]1CCN(C1)CC2= Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE; (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL) |
| 46337 | WUM ZINC000001605296 |
2 | C6 H11 N3 S | InChI=1S/C6H11N3S/c1-9(2) 3-5-4-10-6(7)8-5/h4H,3H2, 1-2H3,(H2,7,8); HYQAPLLDHDEUSD-UHFFFAOYSA-N |
CN(C)Cc1csc(n1)N; CN(C)Cc1csc(N)n1; CN(C )Cc1nc(sc1)N |
4-[(dimethylamino)methyl]-1,3-thiazol-2-amine |
| 46338 | WUN ZINC000098209592 |
0 | C13 H18 Cl N O5 | InChI=1S/C13H18ClNO5/c14- 8-3-1-7(2-4-8)6-19-12-9(5 -16)20-13(18)10(15)11(12) 17/h1-4,9-13,16-18H,5-6,1 5H2/t9-,10-,11-,12-,13+/m 1/s1; TULSZOYZXKMPMM-VEGXAWMVSA-N |
N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc 2)[CH]1O; c1cc(ccc1CO[C@@H]2[C@H](O[C@@H ]([C@@H]([C@H]2O)N)O)CO)Cl; c1cc(ccc1COC 2C(OC(C(C2O)N)O)CO)Cl; Clc1ccc(cc1)COC2C (OC(O)C(N)C2O)CO; N[C@H]1[C@@H](O)O[C@H] (CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O |
2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose; (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol; 4-chlorobenzyl-alpha-D-glucosamine; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose |
| 46339 | WUO | 30 | C72 H135 O24 P | InChI=1S/C72H135O24P/c1-5 -8-11-14-17-19-21-23-25-2 7-29-35-41-46-57(75)89-51 -55-60(78)62(80)67(85)72( 93-55)95-69-65(83)63(81)6 4(82)68(94-71-66(84)61(79 )59(77)54(48-73)92-71)70( 69)96-97(86,87)90-50-53(9 1-58(76)47-42-37-30-28-26 -24-22-20-18-15-12-9-6-2) 49-88-56(74)45-40-36-32-3 1-34-39-44-52(4)43-38-33- 16-13-10-7-3/h52-55,59-73 ,77-85H,5-51H2,1-4H3,(H,8 6,87)/t52-,53-,54-,55-,59 -,60-,61+,62+,63+,64+,65- ,66+,67+,68-,69-,70+,71-, 72-/m1/s1; NUQCUWACYIKWMU-RXWIBPKHSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([ C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC (=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCC CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C @H](O3)CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC CCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP( =O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC (=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O )O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OC[C H]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH] (O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH ]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH]( C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O) [CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OC[C@ H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H] (O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H ](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H]( COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CC CCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O |
acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2); [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate; phosphatidylinositol mannoside |
| 46340 | WUP | 3 | C32 H20 Fe N4 | InChI=1S/C32H20N4.Fe/c1-3 -7-21(8-4-1)31-27-15-11-2 3(33-27)19-25-13-17-29(35 -25)32(22-9-5-2-6-10-22)3 0-18-14-26(36-30)20-24-12 -16-28(31)34-24;/h1-20H;/ q-2;+2/b23-19-,24-20-,25- 19-,26-20-,31-27-,31-28-, 32-29-,32-30-;; XDBKRUAANNGFRW-RIEOGESVSA-N |
[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c 6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8; c 1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C= C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1 ; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C (c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc 8 |
5,15-Diphenylporphyrin containing FE |
| 46341 | WUQ CHEMBL5574553 |
1 | C20 H19 F3 N4 O | InChI=1S/C20H19F3N4O/c1-1 2-8-19(9-12,18-26-25-11-2 7(18)2)14-5-3-4-13(6-14)1 6-7-15(20(21,22)23)10-24- 17(16)28/h3-7,10-12H,8-9H 2,1-2H3,(H,24,28)/t12-,19 +; NNRHRDJYTZZMMS-HHCCDPJTSA-N |
CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F )F)c4nncn4C; C[CH]1C[C](C1)(c2cccc(c2)C3 =CC(=CNC3=O)C(F)(F)F)c4nncn4C; C[C@H]1C[ C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F) F)c4nncn4C |
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one |
| 46342 | WUR CHEMBL5405340 |
2 | C24 H33 N5 O4 | InChI=1S/C24H33N5O4/c1-16 -27-18-13-17(24-25-9-6-10 -26-24)7-8-19(18)29(16)12 -5-3-2-4-11-28-14-21(31)2 3(33)22(32)20(28)15-30/h6 -10,13,20-23,30-33H,2-5,1 1-12,14-15H2,1H3/t20-,21+ ,22-,23-/m1/s1; XPRZPIFSIBBCSM-KAOXLYBCSA-N |
Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO )c1ncccn1; Cc1nc2cc(ccc2n1CCCCCCN3C[C@H] (O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4; C c1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O) c4ncccn4; Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H] ([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4; C c1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH ](O)[CH]3CO)c4ncccn4 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol |
| 46343 | WUS ZINC000082407965 |
0 | C8 H13 N3 | InChI=1S/C8H13N3/c1-5-10- 7-3-2-6(9)4-8(7)11-5/h6H, 2-4,9H2,1H3,(H,10,11)/t6- /m1/s1; JGCNHPQMPGHGHT-ZCFIWIBFSA-N |
Cc1[nH]c2CC[C@@H](N)Cc2n1; Cc1[nH]c2c(n1 )C[C@@H](CC2)N; Cc1[nH]c2c(n1)CC(CC2)N; Cc1[nH]c2CC[CH](N)Cc2n1; c12CC(CCc1nc(C) n2)N |
(5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine |
| 46344 | WUT CHEMBL302239 ZINC000000391913 |
2 | C5 H4 N4 | InChI=1S/C5H4N4/c1-4-5(8- 2-6-1)9-3-7-4/h1-3H,(H,6, 7,8,9); KDCGOANMDULRCW-UHFFFAOYSA-N |
c1c2c([nH]cn2)ncn1; [nH]1cnc2cncnc12 | 9~{H}-purine |
| 46345 | WUU | 2 | C18 H14 Cl2 N2 O3 | InChI=1S/C18H14Cl2N2O3/c1 9-13-4-1-12(15(20)9-13)10 -21-18(25)11-2-5-14(6-3-1 1)22-16(23)7-8-17(22)24/h 1-6,9H,7-8,10H2,(H,21,25); YIKFWSGXLMFIFN-UHFFFAOYSA-N |
c1cc(ccc1C(=O)NCc2ccc(cc2Cl)Cl)N3C(=O)CC C3=O; Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC C2=O)c(Cl)c1; Clc1ccc(CNC(=O)c2ccc(cc2)N 3C(=O)CCC3=O)c(Cl)c1 |
N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide |
| 46346 | WUV CHEMBL463853 ZINC000017327965 |
1 | C10 H14 N2 O4 S | InChI=1S/C10H14N2O4S/c1-5 -3-12(10(15)11-9(5)14)8-2 -6(13)7(4-17)16-8/h3,6-8, 13,17H,2,4H2,1H3,(H,11,14 ,15)/t6-,7+,8+/m0/s1; CPEAGKYEYPXTSP-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )CS)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O 2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O 2)CS)O; C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O) O2)O; CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(= O)NC1=O |
5'-thiothymidine |
| 46347 | WUW | 1 | C11 H21 N O4 S | InChI=1S/C11H21NO4S/c1-15 -10-5-4-8-6-9(10)11(16-2) 7-12(8)17(3,13)14/h8-11H, 4-7H2,1-3H3/t8-,9-,10+,11 +/m1/s1; KAAQHBAJQWLEIG-ZNSHCXBVSA-N |
CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O )OC; CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S ](C)(=O)=O)OC; CS(=O)(=O)N1CC(OC)C2CC1CC C2OC; COC1CCC2CC1C(CN2S(=O)(=O)C)OC; CO[ C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C )OC |
(1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane |
| 46348 | WUX | 2 | C33 H54 O6 | InChI=1S/C33H54O6/c1-19-2 3-13-16-32(4)29(31(23,3)1 5-14-25(19)35)26(36)17-24 -28(27(39-20(2)34)18-33(2 4,32)5)22(30(37)38)12-8-1 1-21-9-6-7-10-21/h19,21-2 9,35-36H,6-18H2,1-5H3,(H, 37,38)/t19-,22-,23-,24-,2 5+,26+,27-,28-,29-,31-,32 -,33-/m0/s1; HKTRXHLPFUKYDU-VDIKIJNFSA-N |
CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CC CC5CCCC5)C(=O)O)OC(=O)C)C)O)C; C[C@H]1[C @@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@ @H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC 5)C(=O)O)OC(=O)C)C)O)C; C[CH]1[CH](O)CC[ C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[C H]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5) C(O)=O; C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H] 1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H]( [C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5) C(O)=O |
2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
| 46349 | WUY ZINC000035287544 |
1 | C9 H13 N3 O | InChI=1S/C9H13N3O/c10-6-7 -11-9(13)12-8-4-2-1-3-5-8 /h1-5H,6-7,10H2,(H2,11,12 ,13); YZKMURMKJCXVIE-UHFFFAOYSA-N |
c1ccc(NC(NCCN)=O)cc1; c1ccc(cc1)NC(=O)NC CN; NCCNC(=O)Nc1ccccc1 |
N-(2-aminoethyl)-N'-phenylurea |
| 46350 | WUZ | 2 | C19 H16 Cl2 N2 O3 | InChI=1S/C19H16Cl2N2O3/c1 -11-8-17(24)23(19(11)26)1 5-6-3-12(4-7-15)18(25)22- 10-13-2-5-14(20)9-16(13)2 1/h2-7,9,11H,8,10H2,1H3,( H,22,25)/t11-/m1/s1; XQJYUMZZHNFDCF-LLVKDONJSA-N |
CC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(c c3Cl)Cl; C[CH]1CC(=O)N(C1=O)c2ccc(cc2)C( =O)NCc3ccc(Cl)cc3Cl; C[C@@H]1CC(=O)N(C1= O)c2ccc(cc2)C(=O)NCc3ccc(cc3Cl)Cl; Clc1c cc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(C l)c1; C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(= O)NCc3ccc(Cl)cc3Cl |
N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide |
| 46351 | WV0 ZINC000002577869 |
2 | C8 H6 F N O | InChI=1S/C8H6FNO/c9-6-1-2 -7-5(3-6)4-8(11)10-7/h1-3 H,4H2,(H,10,11); DDIIYGHHUMKDGI-UHFFFAOYSA-N |
Fc1cc2CC(=O)Nc2cc1; Fc1ccc2NC(=O)Cc2c1; c1cc2c(cc1F)CC(=O)N2 |
5-fluoro-1,3-dihydro-2H-indol-2-one |
| 46352 | WV1 ZINC000020282196 |
1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-8(1 3)9-4-6-11(7-5-9)14-12(15 )10-2-3-10/h4-8,10H,2-3,1 3H2,1H3,(H,14,15)/t8-/m1/ s1; CELFORIQAQLUCB-MRVPVSSYSA-N |
C[C@H](c1ccc(cc1)NC(=O)C2CC2)N; C[C@@H]( N)c1ccc(NC(=O)C2CC2)cc1; c2c(NC(=O)C1CC1 )ccc(c2)C(C)N; CC(c1ccc(cc1)NC(=O)C2CC2) N; C[CH](N)c1ccc(NC(=O)C2CC2)cc1 |
N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide |
| 46353 | WV2 CHEMBL4299940 DB16236 ZINC000140430983 |
4 | C24 H26 N4 O3 S | InChI=1S/C24H26N4O3S/c29- 24(28-15-13-27(14-16-28)1 7-18-6-7-18)20-8-10-21(11 -9-20)26-32(30,31)22-5-1- 3-19-4-2-12-25-23(19)22/h 1-5,8-12,18,26H,6-7,13-17 H2; XAYGBKHKBBXDAK-UHFFFAOYSA-N |
c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O )N4CCN(CC4)CC5CC5; O=C(N1CCN(CC1)CC2CC2) c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3; O= S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c 1cccc2cccnc21 |
mitapivat; N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide |
| 46354 | WV3 | 0 | C15 H23 N O4 | InChI=1S/C15H23NO4/c1-8-3 -9(2)15(20)11(4-8)12(17)5 -10-6-13(18)16-14(19)7-10 /h8-12,17H,3-7H2,1-2H3,(H ,16,18,19); YPHMISFOHDHNIV-UHFFFAOYSA-N |
C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O) CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[ C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C; C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC( =O)NC(=O)C2 |
4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione |
| 46355 | WV4 ZINC000230840511 |
5 | C9 H12 F N O2 S | InChI=1S/C9H12FNO2S/c1-3- 11-9-5-4-7(6-8(9)10)14(2, 12)13/h4-6,11H,3H2,1-2H3; UTXGKZQFKXUXRX-UHFFFAOYSA-N |
c1cc(NCC)c(cc1S(C)(=O)=O)F; CCNc1ccc(cc1 F)S(=O)(=O)C; CCNc1ccc(cc1F)[S](C)(=O)=O |
N-ethyl-2-fluoro-4-(methylsulfonyl)aniline |
| 46356 | WV5 CHEMBL5395216 |
2 | C18 H31 N O5 | InChI=1S/C18H31NO5/c20-13 -15-17(22)18(23)16(21)12- 19(15)10-6-4-2-1-3-5-8-14 -9-7-11-24-14/h7,9,11,15- 18,20-23H,1-6,8,10,12-13H 2/t15-,16+,17-,18-/m1/s1; SVEHLYNGWWEMLW-XMTFNYHQSA-N |
OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1; c1cc (oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O; c1cc(o c1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2 CO)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN 1CCCCCCCCc2occc2; OC[C@@H]1[C@@H](O)[C@H ](O)[C@@H](O)CN1CCCCCCCCc2occc2 |
(2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
| 46357 | WV7 CHEMBL1213617 |
2 | C11 H10 F3 N O2 | InChI=1S/C11H10F3NO2/c12- 11(13,14)10(17)15-4-3-7-5 -9(16)2-1-8(7)6-15/h1-2,5 ,16H,3-4,6H2; QNFSENFVEFYGPS-UHFFFAOYSA-N |
FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2; Oc1ccc 2CN(CCc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CC N(C2)C(=O)C(F)(F)F |
2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol |
| 46358 | WV8 CHEMBL3684869 ZINC000113978348 |
1 | C13 H18 N2 O | InChI=1S/C13H18N2O/c1-2-1 0(11-6-4-3-5-7-11)8-12-9- 16-13(14)15-12/h3-7,10,12 H,2,8-9H2,1H3,(H2,14,15)/ t10-,12-/m0/s1; IXDKFUBXESWHSL-JQWIXIFHSA-N |
CCC(CC1COC(=N1)N)c2ccccc2; CCC(CC1N=C(N) OC1)c1ccccc1; CC[CH](C[CH]1COC(=N1)N)c2c cccc2; CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc 2 |
(2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine |
| 46359 | WV9 CHEMBL5435245 |
2 | C20 H33 N O5 | InChI=1S/C20H33NO5/c1-26- 12-10-16-8-6-15(7-9-16)5- 3-2-4-11-21-13-18(23)20(2 5)19(24)17(21)14-22/h6-9, 17-20,22-25H,2-5,10-14H2, 1H3/t17-,18+,19-,20-/m1/s 1; GOQWFJVPBWGABY-IYWMVGAKSA-N |
COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H] (O)[C@H]2CO)cc1; COCCc1ccc(cc1)CCCCCN1CC (O)C(O)C(O)C1CO; COCCc1ccc(cc1)CCCCCN2CC (C(C(C2CO)O)O)O; COCCc1ccc(cc1)CCCCCN2C[ C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; COCCc 1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2C O)cc1 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol |
| 46360 | WVA CHEMBL4297497 DB15674 |
1 | C23 H22 F4 N4 O | InChI=1S/C23H22F4N4O/c24- 15-3-4-16-19(11-15)31(21( 32)22(16)7-8-22)13-20-29- 17-10-14(12-28)2-5-18(17) 30(20)9-1-6-23(25,26)27/h 2-5,10-11H,1,6-9,12-13,28 H2; JOPCJJSYRPUEDS-UHFFFAOYSA-N |
c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(cc c4C5(C3=O)CC5)F; C(n2c(nc1cc(CN)ccc12)CN 5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F; NC c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5c cc(F)cc35)nc2c1 |
1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one; Sisunatovir |
| 46361 | WVD ZINC000046738855 |
3 | C9 H11 N3 O2 S | InChI=1S/C9H11N3O2S/c1-6- 8(15-5-11-6)9(14)12-3-2-1 0-7(13)4-12/h5H,2-4H2,1H3 ,(H,10,13); CAIRNMNSCHTAFY-UHFFFAOYSA-N |
Cc1ncsc1C(=O)N2CCNC(=O)C2; Cc1c(scn1)C(= O)N2CCNC(=O)C2; C2NC(=O)CN(C(c1c(C)ncs1) =O)C2 |
4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one |
| 46362 | WVE | 4 | C18 H19 Cl N2 O3 S | InChI=1S/C18H19ClN2O3S/c1 9-16-8-10(22)4-6-14(16)18 -13-3-1-2-12(13)15-9-11(2 5(20,23)24)5-7-17(15)21-1 8/h4-9,12-13,18,21-22H,1- 3H2,(H2,20,23,24)/t12-,13 +,18-/m1/s1; BCOLVIOJRBHVNW-FHSNZYRGSA-N |
c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O )(=O)N; N[S](=O)(=O)c1ccc2N[C@H]([C@H]3C CC[C@H]3c2c1)c4ccc(O)cc4Cl; N[S](=O)(=O) c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc 4Cl; c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H] 3c4cc(ccc4N2)S(=O)(=O)N; NS(=O)(=O)c1ccc 2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl |
(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
| 46363 | WVG | 1 | C14 H18 N4 O2 | InChI=1S/C14H18N4O2/c19-1 2(20)4-3-10-2-1-7-18(8-10 )14-11-5-6-15-13(11)16-9- 17-14/h5-6,9-10H,1-4,7-8H 2,(H,19,20)(H,15,16,17)/t 10-/m1/s1; ADFCTPSWZLLXQI-SNVBAGLBSA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; c1 c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O; OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3; OC(=O )CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23 |
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid |
| 46364 | WVH CHEMBL3337541 ZINC000098209593 |
1 | C33 H29 F3 N6 O2 | InChI=1S/C33H29F3N6O2/c34 -22-5-8-31(28(36)18-22)42 -15-13-41(14-16-42)24-6-7 -26(27(35)19-24)32(43)40- 30(33(44)39-23-9-11-37-12 -10-23)17-21-20-38-29-4-2 -1-3-25(21)29/h1-12,18-20 ,30,38H,13-17H2,(H,40,43) (H,37,39,44)/t30-/m1/s1; WRESLWUWFGDSMV-SSEXGKCCSA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC (=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F; c 1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3 )NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F ; Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4 c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F )c1; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c 2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6; F c1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH ]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1 |
4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide |
| 46365 | WVI ZINC000008701430 |
1 | C8 H9 N3 S | InChI=1S/C8H9N3S/c1-5-7(8 (9)11-10-5)6-3-2-4-12-6/h 2-4H,1H3,(H3,9,10,11); LTNSHOVGLDMJRU-UHFFFAOYSA-N |
Cc1c(c([nH]n1)N)c2cccs2; n1nc(c(c1C)c2sc cc2)N; Cc1n[nH]c(N)c1c2sccc2 |
3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE |
| 46366 | WVK ZINC000000460513 |
1 | C11 H9 N3 O S | InChI=1S/C11H9N3OS/c15-10 (5-4-9-3-1-8-16-9)14-11-1 2-6-2-7-13-11/h1-8H,(H,12 ,13,14,15)/b5-4+; YHXZJZATPFHLGR-SNAWJCMRSA-N |
O=C(Nc1ncccn1)C=Cc2sccc2; O=C(/C=C/c1ccc s1)Nc1ncccn1; c1cc(sc1)C=CC(=O)Nc2ncccn2 ; c1cc(sc1)/C=C/C(=O)Nc2ncccn2; O=C(Nc1n cccn1)\C=C\c2sccc2 |
(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide |
| 46367 | WVL | 0 | C8 H15 N O2 | InChI=1S/C8H15NO2/c1-5(2) 4-6(3)7(9)8(10)11/h4,6-7H ,9H2,1-3H3,(H,10,11)/t6-, 7+/m1/s1; ACJIBDJXENOACA-RQJHMYQMSA-N |
CC(C=C(C)C)C(C(=O)O)N; C[C@H](C=C(C)C)[C @@H](C(=O)O)N; O=C(O)C(N)C(\C=C(/C)C)C; C[C@H](C=C(C)C)[C@H](N)C(O)=O; C[CH](C=C (C)C)[CH](N)C(O)=O |
(2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid |
| 46368 | WVM | 1 | C15 H21 F N4 O3 | InChI=1S/C15H21FN4O3/c1-1 0(21)6-17-11-5-12(19-9-18 -11)20-7-14(3-2-4-14)15(1 6,8-20)13(22)23/h5,9-10,2 1H,2-4,6-8H2,1H3,(H,22,23 )(H,17,18,19)/t10-,15+/m1 /s1; VUGBTOAPDMYPIQ-BMIGLBTASA-N |
CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F )O; C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@ ](F)(C2)C(O)=O; c3nc(NCC(C)O)cc(N2CC1(CC C1)C(C2)(C(O)=O)F)n3; C[C@H](CNc1cc(ncn1 )N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O; C[CH]( O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)= O |
(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| 46369 | WVN DB15909 ZINC000008219947 |
216 | C40 H56 | InChI=1S/C40H56/c1-31(19- 13-21-33(3)25-27-37-35(5) 23-15-29-39(37,7)8)17-11- 12-18-32(2)20-14-22-34(4) 26-28-38-36(6)24-16-30-40 (38,9)10/h11-14,17-23,25- 28,37H,15-16,24,29-30H2,1 -10H3/b12-11+,19-13+,20-1 4+,27-25+,28-26+,31-17+,3 2-18+,33-21+,34-22+/t37-/ m0/s1; ANVAOWXLWRTKGA-NTXLUARGSA-N |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C= CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC(=C\C=C \C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C) /C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C; CC 1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C =C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C) C)C)/C)/C |
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene; ALPHA-CAROTENE |
| 46370 | WVP | 2 | C36 H20 Fe N4 | InChI=1S/C36H20N4.Fe/c1-3 -25-27-15-19-31(37-27)35( 23-11-7-5-8-12-23)33-21-1 7-29(39-33)26(4-2)30-18-2 2-34(40-30)36(24-13-9-6-1 0-14-24)32-20-16-28(25)38 -32;/h1-2,5-22H;/q-2;+2/b 27-25-,28-25-,29-26-,30-2 6-,35-31-,35-33-,36-32-,3 6-34-;; SKBPAIUSAREWAJ-JGERCFRHSA-N |
C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N] 4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c 1ccccc1; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC( =C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c 8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C 5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC 1=N7)c8ccccc8)C=C5 |
5,15-Bisethynyl-10,20-diphenylporphyrin containing FE |
| 46371 | WVQ | 0 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 10-14-8(7(12-3-16)9(18)15 -10)13-6-1-4(17)5(23-6)2- 22-24(19,20)21/h3-6,17H,1 -2H2,(H2,19,20,21)(H3,11, 13,14,15,18)/b12-7+/t4-,5 +,6+/m0/s1; ZSDJBOZQMXOVIY-CTYKPTQGSA-N |
C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O) (O)O)O; NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[ CH](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OC C1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O; C1 [C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N /C=O)N)COP(=O)(O)O)O; NC1=NC(=O)C(=NC=O) C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O) =O)O2 |
N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
| 46372 | WVR | 1 | C18 H20 N2 O3 S | InChI=1S/C18H20N2O3S/c19- 24(22,23)13-8-9-17-16(10- 13)14-2-1-3-15(14)18(20-1 7)11-4-6-12(21)7-5-11/h4- 10,14-15,18,20-21H,1-3H2, (H2,19,22,23)/t14-,15+,18 +/m0/s1; YTRNAPVVNQGWNF-HDMKZQKVSA-N |
c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N )O; c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4c c(ccc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc 2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[ S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H] 3c2c1)c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3 CCCC3c2c1)c1ccc(O)cc1 |
(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
| 46373 | WVU ZINC000000161392 |
1 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c15-1 1-8-14(7-6-13-11)12(16)17 -9-10-4-2-1-3-5-10/h1-5H, 6-9H2,(H,13,15); BAHFPJFBMJTOPU-UHFFFAOYSA-N |
O=C1CN(CCN1)C(=O)OCc2ccccc2; c1ccc(cc1)C OC(=O)N2CCNC(=O)C2 |
(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate |
| 46374 | WVV CHEMBL122977 ZINC000002574076 |
4 | C13 H9 F O2 | InChI=1S/C13H9FO2/c14-12- 7-2-1-6-11(12)9-4-3-5-10( 8-9)13(15)16/h1-8H,(H,15, 16); KJRAPRROUUCCPO-UHFFFAOYSA-N |
c1ccc(c(c1)c2cccc(c2)C(=O)O)F; OC(=O)c1c ccc(c1)c2ccccc2F |
3-(2-fluorophenyl)benzoic acid |
| 46375 | WVW | 2 | C18 H20 N2 O3 S | InChI=1S/C18H20N2O3S/c19- 24(22,23)13-8-9-17-16(10- 13)14-2-1-3-15(14)18(20-1 7)11-4-6-12(21)7-5-11/h4- 10,14-15,18,20-21H,1-3H2, (H2,19,22,23)/t14-,15+,18 +/m1/s1; YTRNAPVVNQGWNF-VKJFTORMSA-N |
c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N )O; c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(c cc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[ CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[S]( =O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1) c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3CCCC3c 2c1)c1ccc(O)cc1 |
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
| 46376 | WVY | 1 | C17 H19 N3 O3 | InChI=1S/C17H19N3O3/c21-1 6(23-12-14-3-1-8-18-17(14 )22)11-13-4-6-15(7-5-13)2 0-10-2-9-19-20/h2,4-7,9-1 0,14H,1,3,8,11-12H2,(H,18 ,22)/t14-/m0/s1; BBSKBVDQKLCENN-AWEZNQCLSA-N |
c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3 =O; O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCN C3=O; c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc 2)cc3; O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCC NC3=O; c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCN C3=O |
[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate |
| 46377 | WVZ ZINC000000227130 |
1 | C15 H13 N O | InChI=1S/C15H13NO/c17-14- 10-12-8-4-5-9-13(12)15(16 -14)11-6-2-1-3-7-11/h1-9, 15H,10H2,(H,16,17)/t15-/m 0/s1; IAOCKKZVKNCZPK-HNNXBMFYSA-N |
O=C1Cc2ccccc2[CH](N1)c3ccccc3; O=C1Cc2cc ccc2[C@@H](N1)c3ccccc3; c1ccc(cc1)C2c3cc ccc3CC(=O)N2; c1ccc(cc1)[C@H]2c3ccccc3CC (=O)N2 |
(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one |
| 46378 | WW0 | 2 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c1-3- 7(4-2)14-11(17)8-5-6-13-1 0-9(8)15-12(18)16-10/h5-7 H,3-4H2,1-2H3,(H,14,17)(H 2,13,15,16,18); YCKAXCQPMUENML-UHFFFAOYSA-N |
CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O; CCC(CC )NC(=O)c1ccnc2[nH]c(O)nc12; CCC(CC)NC(=O )c1ccnc2[NH]c(O)nc12 |
2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide |
| 46379 | WW1 | 0 | C12 H13 N5 S | InChI=1S/C12H13N5S/c1-9(1 0-5-3-2-4-6-10)7-18-12-16 -15-11-13-8-14-17(11)12/h 2-6,8-9H,7H2,1H3,(H,13,14 ,15)/t9-/m0/s1; MWDGBNUBPZOQNW-VIFPVBQESA-N |
CC(CSc1nnc2n1nc[nH]2)c3ccccc3; C[CH](CSc 1nnc2[nH]cnn12)c3ccccc3; C[C@@H](CSc1nnc 2n1nc[nH]2)c3ccccc3; C[C@@H](CSc1nnc2[nH ]cnn12)c3ccccc3; c3nc1n(c(nn1)SCC(c2cccc c2)C)n3 |
3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole |
| 46380 | WW2 | 5 | C7 H14 F O2 P | InChI=1S/C7H14FO2P/c1-11( 8,9)10-7-5-3-2-4-6-7/h7H, 2-6H2,1H3/t11-/m0/s1; SNTRKUOVAPUGAY-NSHDSACASA-N |
C[P@](=O)(OC1CCCCC1)F; C[P@](F)(=O)OC1CC CCC1; CP(=O)(OC1CCCCC1)F; C[P](F)(=O)OC1 CCCCC1; O=P(F)(OC1CCCCC1)C |
cyclohexyl (S)-methylphosphonofluoridoate; Cyclosarin |
| 46381 | WW3 ZINC000000080373 |
1 | C12 H18 N4 O2 S | InChI=1S/C12H18N4O2S/c13- 19(17,18)12-7-5-11(6-8-12 )14-15-16-9-3-1-2-4-10-16 /h5-8H,1-4,9-10H2,(H2,13, 17,18)/b15-14+; CIAKXEZVKQYCME-CCEZHUSRSA-N |
c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N; c1cc(c cc1/N=N/N2CCCCCC2)S(=O)(=O)N; O=S(=O)(N) c2ccc(/N=N/N1CCCCCC1)cc2; N[S](=O)(=O)c1 ccc(cc1)N=NN2CCCCCC2 |
4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide |
| 46382 | WW4 | 1 | C14 H15 N5 S | InChI=1S/C14H15N5S/c1-3-1 6-13-11(1)14(18-9-17-13)1 9-5-2-10(8-19)7-12-15-4-6 -20-12/h1,3-4,6,9-10H,2,5 ,7-8H2,(H,16,17,18)/t10-/ m1/s1; XUBYDFCDYPJZTA-SNVBAGLBSA-N |
c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4 ; c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4; n 1ccc2c1ncnc2N4CCC(Cc3nccs3)C4; C1CN(C[CH ]1Cc2sccn2)c3ncnc4[nH]ccc34; C1CN(C[C@H] 1Cc2sccn2)c3ncnc4[nH]ccc34 |
4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine |
| 46383 | WW6 ZINC000002169539 |
1 | C15 H19 Cl N2 O2 S | InChI=1S/C15H19ClN2O2S/c1 6-14-8-4-7-13-12(14)6-5-9 -15(13)21(19,20)18-11-3-1 -2-10-17/h4-9,18H,1-3,10- 11,17H2; SYLYAVTWUBDUGM-UHFFFAOYSA-N |
NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; c1 cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCN; NCCC CCNS(=O)(=O)c1cccc2c1cccc2Cl |
N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide |
| 46384 | WW7 CHEMBL41631 DB04513 ZINC000001649496 |
5 | C16 H21 Cl N2 O2 S | InChI=1S/C16H21ClN2O2S/c1 7-15-9-5-8-14-13(15)7-6-1 0-16(14)22(20,21)19-12-4- 2-1-3-11-18/h5-10,19H,1-4 ,11-12,18H2; IDEHCMNLNCJQST-UHFFFAOYSA-N |
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN; O =S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN; NCCCCC CN[S](=O)(=O)c1cccc2c(Cl)cccc12 |
N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE |
| 46385 | WW8 CHEMBL1236726 ZINC000043199963 |
2 | C35 H38 Cl2 N6 O | InChI=1S/C35H38Cl2N6O/c1- 40(2)17-7-18-41(3)28-16-1 9-42(22-28)35(44)33-31(29 -15-14-27(37)20-30(29)39- 33)34-32(25-8-5-4-6-9-25) 38-23-43(34)21-24-10-12-2 6(36)13-11-24/h4-6,8-15,2 0,23,28,39H,7,16-19,21-22 H2,1-3H3/t28-/m0/s1; LWWQYOWAPGRPRH-NDEPHWFRSA-N |
CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc( Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6; CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3 [nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6; C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c 3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c 6ccccc6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c 2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc 4c6ccccc6 |
N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine |
| 46386 | WW9 | 1 | C17 H23 Cl N2 O2 S | InChI=1S/C17H23ClN2O2S/c1 8-16-10-6-9-15-14(16)8-7- 11-17(15)23(21,22)20-13-5 -3-1-2-4-12-19/h6-11,20H, 1-5,12-13,19H2; YQJOLFJTZRVABX-UHFFFAOYSA-N |
NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl; c1cc 2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN |
N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide |
| 46387 | WWB | 0 | C16 H20 N2 O2 | InChI=1S/C16H20N2O2/c1-10 (2)3-4-11-5-6-15-13(7-11) 12(9-18-15)8-14(17)16(19) 20/h3,5-7,9,14,18H,4,8,17 H2,1-2H3,(H,19,20)/t14-/m 0/s1; KYRHPEKHQPVXCJ-AWEZNQCLSA-N |
CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1 ; CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c 2c1; O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C( /C)C; CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O) O)N)C; CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H] (C(=O)O)N)C |
5-(3-methylbut-2-en-1-yl)-L-tryptophan |
| 46388 | WWC | 2 | C10 H12 N6 O | InChI=1S/C10H12N6O/c1-10( 2-3-10)9(17)16-15-8-6-7(1 2-4-11-6)13-5-14-8/h4-5H, 2-3H2,1H3,(H,16,17)(H2,11 ,12,13,14,15); NBIADPZZLKISOX-UHFFFAOYSA-N |
CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12; CC1(CC1 )C(=O)NNc2c3c(nc[nH]3)ncn2; CC1(CC1)C(=O )NNc2ncnc3nc[nH]c23 |
1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide |
| 46389 | WWE | 2 | C17 H34 O2 S | InChI=1S/C17H34O2S/c1-4-5 -6-7-8-9-10-11-12-13-14-2 0-17(2,3)15-16(18)19/h4-1 5H2,1-3H3,(H,18,19); FVOHTIJLQOWWCZ-UHFFFAOYSA-N |
CCCCCCCCCCCCSC(C)(C)CC(O)=O; CCCCCCCCCCC CSC(C)(C)CC(=O)O |
3-dodecylsulfanyl-3-methyl-butanoic acid |
| 46390 | WWF ZINC000030730133 |
1 | C17 H29 N4 O8 P2 S | InChI=1S/C17H28N4O8P2S/c1 -10(2)7-14(22)17-21(9-13- 8-19-12(4)20-16(13)18)11( 3)15(32-17)5-6-28-31(26,2 7)29-30(23,24)25/h8,10,14 ,22H,5-7,9H2,1-4H3,(H4-,1 8,19,20,23,24,25,26,27)/p +1/t14-/m1/s1; OZAWOYZVNPQFFO-CQSZACIVSA-O |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CC OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc (nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)O P(=O)(O)O; CC(C)C[CH](O)c1sc(CCO[P](O)(= O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; O =P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc (nc2N)C)C(O)CC(C)C; CC(C)C[C@@H](O)c1sc( CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2c nc(C)nc2N |
C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN |
| 46391 | WWH | 2 | C18 H28 N6 O | InChI=1S/C18H28N6O/c1-2-1 4(24-15(25)9-8-13-6-4-3-5 -7-13)10-19-17-16-18(21-1 1-20-16)23-12-22-17/h11-1 4H,2-10H2,1H3,(H,24,25)(H 2,19,20,21,22,23)/t14-/m0 /s1; YUSKQHZYIKIRME-AWEZNQCLSA-N |
CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3 CCCCC3; CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[N H]cnc21; CC[CH](CNc1ncnc2[nH]cnc12)NC(=O )CCC3CCCCC3; CC[C@@H](CNc1ncnc2[nH]cnc12 )NC(=O)CCC3CCCCC3; CCC(CNc1c2c([nH]cn2)n cn1)NC(=O)CCC3CCCCC3 |
3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide |
| 46392 | WWJ | 1 | C17 H22 N6 O | InChI=1S/C17H22N6O/c1-3-1 3-8-18-16-15(13)17(20-10- 19-16)23-6-4-5-12(9-23)7- 14-21-11(2)22-24-14/h8,10 ,12H,3-7,9H2,1-2H3,(H,18, 19,20)/t12-/m1/s1; AUNHHPCCLQISEV-GFCCVEGCSA-N |
CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc (no4)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4 onc(C)n4)c12; c1(ncnc2c1c(CC)cn2)N3CCCC( C3)Cc4nc(C)no4; CCc1c[nH]c2ncnc(N3CCC[C@ @H](C3)Cc4onc(C)n4)c12; CCc1c[nH]c2c1c(n cn2)N3CCCC(C3)Cc4nc(no4)C |
5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine |
| 46393 | WWK ZINC000095677755 |
1 | C15 H30 O2 S | InChI=1S/C15H30O2S/c1-2-3 -4-5-6-7-8-9-10-11-13-18- 14-12-15(16)17/h2-14H2,1H 3,(H,16,17); VKLOPQHLJNFYKK-UHFFFAOYSA-N |
CCCCCCCCCCCCSCCC(O)=O; CCCCCCCCCCCCSCCC( =O)O |
3-dodecylsulfanylpropanoic acid |
| 46394 | WWL CHEMBL177166 ZINC000028021832 |
1 | C10 H9 N O4 S3 | InChI=1S/C10H9NO4S3/c11-1 8(14,15)10-7-6-9(16-10)17 (12,13)8-4-2-1-3-5-8/h1-7 H,(H2,11,14,15); TZFKMKMXMWYTNS-UHFFFAOYSA-N |
N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2 ; c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N ; O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2 |
5-(phenylsulfonyl)thiophene-2-sulfonamide |
| 46395 | WWN | 1 | C17 H26 N6 O | InChI=1S/C17H26N6O/c1-2-1 3(23-14(24)8-12-6-4-3-5-7 -12)9-18-16-15-17(20-10-1 9-15)22-11-21-16/h10-13H, 2-9H2,1H3,(H,23,24)(H2,18 ,19,20,21,22)/t13-/m0/s1; DESZZRQUGKNYDX-ZDUSSCGKSA-N |
CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC 3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3 CCCCC3; CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[ NH]c12; CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)C C3CCCCC3; CC[C@@H](CNc1c2c(nc[nH]2)ncn1) NC(=O)CC3CCCCC3 |
2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide |
| 46396 | WWO CHEMBL4085190 ZINC000208946400 |
12 | C15 H15 F3 N2 O5 S2 | InChI=1S/C15H15F3N2O5S2/c 16-10-11(17)15(26(22,23)7 -6-21)13(12(18)14(10)27(1 9,24)25)20-8-9-4-2-1-3-5- 9/h1-5,20-21H,6-8H2,(H2,1 9,24,25); OLTMJLATLWYQJF-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F )[S](=O)(=O)CCO; O=S(=O)(c2c(F)c(F)c(c(F )c2NCc1ccccc1)S(=O)(=O)N)CCO; c1ccc(cc1) CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O) N)F |
3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide |
| 46397 | WWP CHEMBL3228672 ZINC000033814907 |
1 | C13 H10 F3 N5 | InChI=1S/C13H10F3N5/c14-1 3(15,16)9-3-1-2-8(4-9)5-2 1-7-20-11(17)10-12(21)19- 6-18-10/h1-4,6-7H,5,17H2; XBJYKUQVYDSDTN-UHFFFAOYSA-N |
c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23) N; c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23) N; Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13 |
3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine |
| 46398 | WWQ CHEMBL5403027 |
8 | C30 H34 N6 O3 | InChI=1S/C30H34N6O3/c1-34 -14-16-35(17-15-34)26-11- 12-32-27(19-26)30(39)36-1 3-3-5-24(20-36)29(38)33-2 5-6-2-4-23(18-25)21-7-9-2 2(10-8-21)28(31)37/h2,4,6 -12,18-19,24H,3,5,13-17,2 0H2,1H3,(H2,31,37)(H,33,3 8)/t24-/m0/s1; KDJWESNUVQMZGH-DEOSSOPVSA-N |
CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3 )C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N; CN1CC N(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4c ccc(c4)c5ccc(cc5)C(=O)N; CN1CCN(CC1)c1cc (ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1c cc(cc1)C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O )N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5) C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[ C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)= O |
(3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide |
| 46399 | WWR ZINC000000162276 |
1 | C10 H10 N2 O | InChI=1S/C10H10N2O/c13-10 -11-6-7-12(10)8-9-4-2-1-3 -5-9/h1-7H,8H2,(H,11,13); MDHGKJCKJNPZKA-UHFFFAOYSA-N |
c1ccc(cc1)CN2C=CNC2=O; O=C1NC=CN1Cc2cccc c2 |
3-(phenylmethyl)-1~{H}-imidazol-2-one |
| 46400 | WWS | 1 | C11 H9 Cl N6 | InChI=1S/C11H9ClN6/c12-7- 1-2-8(14-3-7)4-18-6-17-10 (13)9-11(18)16-5-15-9/h1- 3,5-6H,4,13H2; RILIKBFMMNNYNO-UHFFFAOYSA-N |
c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N; Nc1ncn(C c2ccc(Cl)cn2)c3ncnc13; c1(ncc(cc1)Cl)CN3 C=NC(=C2N=CN=C23)N |
3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine |