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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 45001 |  VRL ZINC000021982853 |
2 | C11 H13 N O3 | InChI=1S/C11H13NO3/c1-15- 11(14)10-9-3-2-8(13)6-7(9 )4-5-12-10/h2-3,6,10,12-1 3H,4-5H2,1H3/t10-/m1/s1; HWLKUJXDHHWAIQ-SNVBAGLBSA-N |
O=C(OC)C1NCCc2cc(O)ccc12; COC(=O)[CH]1NC Cc2cc(O)ccc12; COC(=O)C1c2ccc(cc2CCN1)O; COC(=O)[C@H]1c2ccc(cc2CCN1)O; COC(=O)[C @@H]1NCCc2cc(O)ccc12 |
methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate |
| 45002 |  VRM CHEMBL5189272 ZINC000039270886 |
1 | C9 H9 N3 | InChI=1S/C9H9N3/c1-7-5-9( 12-11-7)8-3-2-4-10-6-8/h2 -6H,1H3,(H,11,12); CGQOLRWLPQPKLV-UHFFFAOYSA-N |
Cc1cc([nH]n1)c2cccnc2; c1(cc(C)nn1)c2cnc cc2 |
3-(3-methyl-1H-pyrazol-5-yl)pyridine |
| 45003 |  VRN CHEMBL122708 ZINC000005832614 |
2 | C18 H23 N O4 S | InChI=1S/C18H23NO4S/c1-18 -9-8-14-13-5-3-12(23-24(1 9,21)22)10-11(13)2-4-15(1 4)16(18)6-7-17(18)20/h3,5 ,10,14-16H,2,4,6-9H2,1H3, (H2,19,21,22)/t14-,15-,16 +,18+/m1/s1; RVKFQAJIXCZXQY-CBZIJGRNSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1 CCC2=O)OS(=O)(=O)N; C[C@]12CC[C@H]3[C@@H ](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CCC2 =O; C[C]12CC[CH]3[CH](CCc4cc(O[S](N)(=O) =O)ccc34)[CH]1CCC2=O; CC12CCC3c4ccc(cc4C CC3C1CCC2=O)OS(=O)(=O)N |
[(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 45004 |  VRO CHEMBL3990078 ZINC000095921325 |
2 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-21 -9-5-2-8(3-6-9)4-7-10-11( 13(18)19)15-14(20)16-12(1 0)17/h2-3,5-6H,4,7H2,1H3, (H,18,19)(H2,15,16,17,20); XBHJLUPPMAQXSR-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2; COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1; COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O |
5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 45005 |  VRP CHEMBL55076 ZINC000005782527 |
4 | C21 H39 N O6 | InChI=1S/C21H39NO6/c1-2-3 -4-10-13-17(24)14-11-8-6- 5-7-9-12-15-18(25)19(26)2 1(22,16-23)20(27)28/h9,12 ,18-19,23,25-26H,2-8,10-1 1,13-16,22H2,1H3,(H,27,28 )/b12-9+/t18-,19+,21+/m1/ s1; ZZIKIHCNFWXKDY-GNTQXERDSA-N |
C(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CC CCCC)=O; CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C @@H]([C@@](CO)(C(=O)O)N)O)O; CCCCCCC(=O) CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O; CCCCCC C(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C (O)=O; CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[ C@H](O)[C@@](N)(CO)C(O)=O |
Myriocin; (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| 45006 |  VRQ CHEMBL5640013 |
1 | C23 H19 Cl N2 O3 | InChI=1S/C23H19ClN2O3/c1- 3-23(27)26(2)11-12-28-22- 14-18(24)8-10-21(22)29-20 -6-4-5-17-13-16(15-25)7-9 -19(17)20/h3-10,13-14H,1, 11-12H2,2H3; VMGFTWZDKNGWBB-UHFFFAOYSA-N |
CN(CCOc1cc(ccc1Oc2cccc3c2ccc(c3)C#N)Cl)C (=O)C=C; CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(cc c23)C#N)C(=O)C=C; Clc1cc(OCCN(C)C(=O)C=C )c(Oc2cccc3cc(C#N)ccc23)cc1 |
N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide |
| 45007 |  VRR ZINC000001673233 |
2 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-2-1 5-12(14)8-9-13-10-11-6-4- 3-5-7-11/h3-7,13H,2,8-10H 2,1H3; HCTJHQFFNDLDPF-UHFFFAOYSA-N |
O=C(OCC)CCNCc1ccccc1; CCOC(=O)CCNCc1cccc c1 |
ethyl N-benzyl-beta-alaninate |
| 45008 |  VRT ZINC000033821446 |
9 | C15 H23 N7 O4 | InChI=1S/C15H23N7O4/c1-2- 3-7(16)14(25)21-9-11(24)8 (4-23)26-15(9)22-6-20-10- 12(17)18-5-19-13(10)22/h5 -9,11,15,23-24H,2-4,16H2, 1H3,(H,21,25)(H2,17,18,19 )/t7-,8+,9+,11+,15+/m0/s1; NWKNSTYARDJRIZ-IEUWZBGXSA-N |
CCC[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH ]1n2cnc3c(N)ncnc23; CCC[C@H](N)C(=O)N[C@ @H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)n cnc23; CCCC(C(=O)N[C@@H]1[C@@H]([C@H](O[ C@H]1n2cnc3c2ncnc3N)CO)O)N; CCCC(C(=O)NC 1C(C(OC1n2cnc3c2ncnc3N)CO)O)N |
2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE |
| 45009 |  VRU CHEMBL5420455 |
2 | C23 H25 N5 O4 | InChI=1S/C23H25N5O4/c1-4- 24-23(30)22-20(31-2)10-17 (11-21(22)32-3)28-14-25-1 8-9-15(5-6-19(18)28)16-12 -26-27(13-16)7-8-29/h5-6, 9-14,29H,4,7-8H2,1-3H3,(H ,24,30); FCJGMZMSVIAAJU-UHFFFAOYSA-N |
CCNC(=O)c1c(cc(cc1OC)n2cnc3c2ccc(c3)c4cn n(c4)CCO)OC; CCNC(=O)c1c(OC)cc(cc1OC)n2c nc3cc(ccc23)c4cnn(CCO)c4 |
~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide |
| 45010 |  VRV CHEMBL391586 DB08705 ZINC000001017885 |
1 | C18 H11 Br N2 O2 | InChI=1S/C18H11BrN2O2/c19 -12-6-7-17(22)14(8-12)16- 9-13(11-4-2-1-3-5-11)15(1 0-20)18(23)21-16/h1-9,22H ,(H,21,23); SVSYJTYGPLVUOZ-UHFFFAOYSA-N |
c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br )C#N; Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2) c3ccccc3; N#CC2=C(C=C(c1cc(Br)ccc1O)NC2= O)c3ccccc3 |
6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE |
| 45011 |  VRW CHEMBL4538666 DB18250 |
3 | C23 H19 Cl2 N3 O4 | InChI=1S/C23H19Cl2N3O4/c2 4-16-6-12(8-18(27)23(29)3 0)7-17(25)21(16)31-11-14- 9-15(26)10-19-20(14)32-22 (28-19)13-4-2-1-3-5-13/h1 -7,9-10,18H,8,11,26-27H2, (H,29,30)/t18-/m0/s1; XNRZJPQTMQZBCE-SFHVURJKSA-N |
N[CH](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4c cccc4)c(Cl)c1)C(O)=O; c1ccc(cc1)c2nc3cc( cc(c3o2)COc4c(cc(cc4Cl)C[C@@H](C(=O)O)N) Cl)N; N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc( oc23)c4ccccc4)c(Cl)c1)C(O)=O; c1ccc(cc1) c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)CC(C(=O)O )N)Cl)N |
Nanvuranlat; (2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid |
| 45012 |  VRX CHEMBL221245 DB08706 ZINC000034947225 |
2 | C18 H15 F N2 O4 S | InChI=1S/C18H15FN2O4S/c1- 2-12-7-8-13(25-12)9-14-16 (22)21-18(26-14)20-15(17( 23)24)10-3-5-11(19)6-4-10 /h3-9,15H,2H2,1H3,(H,23,2 4)(H,20,21,22)/b14-9-/t15 -/m0/s1; RNEACARJKXYVND-MZLJFPOFSA-N |
CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3 ccc(F)cc3; CCc1ccc(o1)C=C2C(=O)N=C(S2)NC (c3ccc(cc3)F)C(=O)O; CCc1ccc(o1)\C=C/2\C (=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O; C Cc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O) c3ccc(F)cc3; O=C(O)C(NC1=NC(=O)C(\S1)=C\ c2oc(cc2)CC)c3ccc(F)cc3 |
(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID |
| 45013 |  VRY |
3 | C10 H10 Cl N3 O | InChI=1S/C10H10ClN3O/c1-1 5-9-3-2-8(10(11)4-9)5-14- 7-12-6-13-14/h2-4,6-7H,5H 2,1H3; PFSTZWZOSJGLKK-UHFFFAOYSA-N |
COc1cc(Cl)c(Cn2cncn2)cc1; COc1ccc(Cn2cnc n2)c(Cl)c1; COc1ccc(c(c1)Cl)Cn2cncn2 |
1-[(2-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole |
| 45014 |  VRZ ZINC000095920867 |
2 | C25 H26 N6 O | InChI=1S/C25H26N6O/c26-23 -22-21(15-31(20-8-4-5-9-2 0)24(22)29-16-28-23)18-10 -12-19(13-11-18)30-25(32) 27-14-17-6-2-1-3-7-17/h1- 3,6-7,10-13,15-16,20H,4-5 ,8-9,14H2,(H2,26,28,29)(H 2,27,30,32); URGKVSPXHKAWNJ-UHFFFAOYSA-N |
Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3) c12)C5CCCC5; O=C(NCc1ccccc1)Nc5ccc(c3c2c (ncnc2n(c3)C4CCCC4)N)cc5; c1ccc(cc1)CNC( =O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5 |
1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea |
| 45015 |  VS0 ZINC000095920836 |
2 | C24 H23 N5 O | InChI=1S/C24H23N5O/c25-22 -21-20(14-29(19-8-4-5-9-1 9)23(21)27-15-26-22)16-10 -12-18(13-11-16)28-24(30) 17-6-2-1-3-7-17/h1-3,6-7, 10-15,19H,4-5,8-9H2,(H,28 ,30)(H2,25,26,27); BKBPVPSOVVEBLR-UHFFFAOYSA-N |
O=C(c1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CC CC4)N)cc5; c1ccc(cc1)C(=O)Nc2ccc(cc2)c3c n(c4c3c(ncn4)N)C5CCCC5; Nc1ncnc2n(cc(c3c cc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5 |
N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide |
| 45016 |  VS1 ZINC000015526442 |
4 | C31 H37 N3 O5 S | InChI=1S/C31H37N3O5S/c35- 30(29(24-26-12-6-2-7-13-2 6)33-31(36)34-19-21-39-22 -20-34)32-27(17-16-25-10- 4-1-5-11-25)18-23-40(37,3 8)28-14-8-3-9-15-28/h1-15 ,27,29H,16-24H2,(H,32,35) (H,33,36)/t27-,29-/m0/s1; NNOXYPYTWAQTTO-YTMVLYRLSA-N |
c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O) C(Cc3ccccc3)NC(=O)N4CCOCC4; c1ccc(cc1)CC [C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](C c3ccccc3)NC(=O)N4CCOCC4; O=C(NC(C(=O)NC( CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3 )N4CCOCC4; O=C(N[CH](CCc1ccccc1)CC[S](=O )(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCO CC4; O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O )c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4 |
3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE |
| 45017 |  VS2 DB02200 ZINC000014880256 |
1 | C35 H38 N2 O5 S | InChI=1S/C35H38N2O5S/c38- 34(33(25-29-15-7-2-8-16-2 9)37-35(39)42-26-30-17-9- 3-10-18-30)36-32(22-21-28 -13-5-1-6-14-28)23-24-43( 40,41)27-31-19-11-4-12-20 -31/h1-20,32-33H,21-27H2, (H,36,38)(H,37,39)/t32-,3 3-/m0/s1; VXIINIMESJGNGI-LQJZCPKCSA-N |
c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2) NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4; c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O )C(Cc3ccccc3)NC(=O)OCc4ccccc4; O=C(N[CH] (Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](= O)(=O)Cc3ccccc3)OCc4ccccc4; O=C(N[C@@H]( Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S]( =O)(=O)Cc3ccccc3)OCc4ccccc4; O=S(=O)(Cc1 ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3c cccc3)CCc4ccccc4 |
3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE |
| 45018 |  VS3 DB02051 ZINC000024531121 |
1 | C34 H35 N3 O8 S | InChI=1S/C34H35N3O8S/c38- 33(32(24-27-12-6-2-7-13-2 7)36-34(39)44-25-28-14-8- 3-9-15-28)35-29(17-16-26- 10-4-1-5-11-26)22-23-46(4 2,43)45-31-20-18-30(19-21 -31)37(40)41/h1-15,18-21, 29,32H,16-17,22-25H2,(H,3 5,38)(H,36,39)/t29-,32-/m 0/s1; WABCRPSWXFHXDH-NYDCQLBNSA-N |
[O-][N+](=O)c1ccc(O[S](=O)(=O)CC[C@H](CC c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc 4ccccc4)cc1; [O-][N+](=O)c1ccc(O[S](=O)( =O)CC[CH](CCc2ccccc2)NC(=O)[CH](Cc3ccccc 3)NC(=O)OCc4ccccc4)cc1; c1ccc(cc1)CC[C@@ H](CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC (=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4; O= S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O) C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4; c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccc(cc2)[N+ ](=O)[O-])NC(=O)C(Cc3ccccc3)NC(=O)OCc4cc ccc4 |
3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER |
| 45019 |  VS4 DB04427 ZINC000014881206 |
5 | C33 H43 N5 O5 S | InChI=1S/C33H43N5O5S/c1-3 7-20-22-38(23-21-37)33(40 )35-31(25-28-13-7-3-8-14- 28)32(39)34-30(18-17-27-1 1-5-2-6-12-27)19-24-44(41 ,42)36-43-26-29-15-9-4-10 -16-29/h2-16,30-31,36H,17 -26H2,1H3,(H,34,39)(H,35, 40)/t30-,31-/m0/s1; PPIYQXGSPPWVLJ-CONSDPRKSA-N |
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N [C@@H](CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4 ; CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O )N[C@@H](CCc3ccccc3)CC[S](=O)(=O)NOCc4cc ccc4; O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O) (=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4; CN 1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3c cccc3)CCS(=O)(=O)NOCc4ccccc4; CN1CCN(CC1 )C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccc cc3)CC[S](=O)(=O)NOCc4ccccc4 |
3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE |
| 45020 |  VS5 |
1 | C20 H21 F N6 O | InChI=1S/C20H21FN6O/c21-1 4-6-4-13(5-7-14)17-15-12- 28-11-8-16(15)22-20(27-9- 2-1-3-10-27)18(17)19-23-2 5-26-24-19/h4-7H,1-3,8-12 H2,(H,23,24,25,26); MRWSWOQTGWABSN-UHFFFAOYSA-N |
Fc1ccc(cc1)c1c2COCCc2nc(c1c1nnn[NH]1)N1C CCCC1; Fc1ccc(cc1)c2c3COCCc3nc(N4CCCCC4) c2c5[nH]nnn5; c1cc(ccc1c2c3c(nc(c2c4[nH] nnn4)N5CCCCC5)CCOC3)F |
(3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine |
| 45021 |  VS7 CHEMBL1788285 ZINC000000404451 |
1 | C11 H14 N2 | InChI=1S/C11H14N2/c1-8(12 )6-9-7-13-11-5-3-2-4-10(9 )11/h2-5,7-8,13H,6,12H2,1 H3/t8-/m1/s1; QSQQQURBVYWZKJ-MRVPVSSYSA-N |
CC(N)Cc1c[NH]c2ccccc21; C[C@H](Cc1c[nH]c 2c1cccc2)N; C[CH](N)Cc1c[nH]c2ccccc12; C [C@@H](N)Cc1c[nH]c2ccccc12; CC(Cc1c[nH]c 2c1cccc2)N |
(2R)-1-(1H-indol-3-yl)propan-2-amine |
| 45022 |  VS8 CHEMBL3318922 ZINC000222801054 |
4 | C24 H25 N5 | InChI=1S/C24H25N5/c25-24- 28-22(26-18-14-8-3-9-15-1 8)20-19(16-10-4-1-5-11-16 )21(27-23(20)29-24)17-12- 6-2-7-13-17/h1-2,4-7,10-1 3,18H,3,8-9,14-15H2,(H4,2 5,26,27,28,29); FPNOXHURARDDEA-UHFFFAOYSA-N |
n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c 5ccccc5; Nc1nc(NC2CCCCC2)c3c([nH]c(c4ccc cc4)c3c5ccccc5)n1; c1ccc(cc1)c2c3c([nH]c 2c4ccccc4)nc(nc3NC5CCCCC5)N |
N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 45023 |  VS9 CHEMBL2011418 ZINC000072283444 |
2 | C18 H25 N O3 S | InChI=1S/C18H25NO3S/c1-18 -9-2-3-17(18)16-6-4-12-11 -13(22-23(19,20)21)5-7-14 (12)15(16)8-10-18/h5,7,11 ,15-17H,2-4,6,8-10H2,1H3, (H2,19,20,21)/t15-,16-,17 +,18+/m1/s1; HNLBHJBMLWFWSC-BDXSIMOUSA-N |
C[C@@]12CCC[C@H]1[C@@H]3CCc4cc(ccc4[C@H] 3CC2)OS(=O)(=O)N; CC12CCCC1C3CCc4cc(ccc4 C3CC2)OS(=O)(=O)N; C[C]12CCC[CH]1[CH]3CC c4cc(O[S](N)(=O)=O)ccc4[CH]3CC2; C[C@@]1 2CCC[C@H]1[C@@H]3CCc4cc(O[S](N)(=O)=O)cc c4[C@H]3CC2 |
[(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
| 45024 |  VSA ZINC000095920873 |
2 | C24 H24 N6 O | InChI=1S/C24H24N6O/c25-22 -21-20(14-30(19-8-4-5-9-1 9)23(21)27-15-26-22)16-10 -12-18(13-11-16)29-24(31) 28-17-6-2-1-3-7-17/h1-3,6 -7,10-15,19H,4-5,8-9H2,(H 2,25,26,27)(H2,28,29,31); WFPSCBQARGWGBI-UHFFFAOYSA-N |
Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c 12)C5CCCC5; c1ccc(cc1)NC(=O)Nc2ccc(cc2)c 3cn(c4c3c(ncn4)N)C5CCCC5; O=C(Nc1ccccc1) Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5 |
1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea |
| 45025 |  VSB CHEMBL47203 ZINC000100377362 |
2 | C29 H34 N6 O | InChI=1S/C29H34N6O/c1-33- 15-17-34(18-16-33)22-9-11 -23(12-10-22)35-19-26(27- 28(30)31-20-32-29(27)35)2 1-7-13-25(14-8-21)36-24-5 -3-2-4-6-24/h2-8,13-14,19 -20,22-23H,9-12,15-18H2,1 H3,(H2,30,31,32)/t22-,23+; FDVSOQRNTAPCHB-ZRZAMGCNSA-N |
CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5c cc(cc5)Oc6ccccc6; O(c1ccccc1)c2ccc(cc2)c 4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N; CN1CCN(CC1)[CH]2CC[CH](CC2)n3cc(c4ccc(Oc 5ccccc5)cc4)c6c(N)ncnc36; CN1CCN(CC1)[C@ @H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc 4)c6c(N)ncnc36 |
7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45026 |  VSC DB04502 ZINC000014881251 |
1 | C34 H36 N2 O6 S | InChI=1S/C34H36N2O6S/c37- 33(32(25-28-15-7-2-8-16-2 8)36-34(38)41-26-29-17-9- 3-10-18-29)35-30(22-21-27 -13-5-1-6-14-27)23-24-43( 39,40)42-31-19-11-4-12-20 -31/h1-20,30,32H,21-26H2, (H,35,37)(H,36,38)/t30-,3 2-/m0/s1; SUGQHICXCRBQOI-CDZUIXILSA-N |
c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O )C(Cc3ccccc3)NC(=O)OCc4ccccc4; c1ccc(cc1 )CC[C@@H](CCS(=O)(=O)Oc2ccccc2)NC(=O)[C@ H](Cc3ccccc3)NC(=O)OCc4ccccc4; O=C(N[C@@ H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[ S](=O)(=O)Oc3ccccc3)OCc4ccccc4; O=C(N[CH ](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S]( =O)(=O)Oc3ccccc3)OCc4ccccc4; O=S(=O)(Oc1 ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3c cccc3)CCc4ccccc4 |
N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER; WRR-204 |
| 45027 |  VSD ZINC000056870932 |
2 | C18 H37 N O2 | InChI=1S/C18H37NO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-18(21)17(19)16-20/h 17,20H,2-16,19H2,1H3/t17- /m0/s1; KBUNOSOGGAARKZ-KRWDZBQOSA-N |
CCCCCCCCCCCCCCCC(=O)[C@H](CO)N; CCCCCCCC CCCCCCCC(=O)[CH](N)CO; CCCCCCCCCCCCCCCC( =O)C(CO)N; CCCCCCCCCCCCCCCC(=O)[C@@H](N) CO; C(C(C(N)CO)=O)CCCCCCCCCCCCCC |
3-Dehydrosphinganine; (2S,6E)-2-amino-1-hydroxyoctadec-6-en-3-one |
| 45028 |  VSE CHEMBL45177 ZINC000100798339 |
9 | C29 H34 N6 O | InChI=1S/C29H34N6O/c1-33- 15-17-34(18-16-33)22-9-11 -23(12-10-22)35-19-26(27- 28(30)31-20-32-29(27)35)2 1-7-13-25(14-8-21)36-24-5 -3-2-4-6-24/h2-8,13-14,19 -20,22-23H,9-12,15-18H2,1 H3,(H2,30,31,32)/t22-,23-; FDVSOQRNTAPCHB-YHBQERECSA-N |
CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3cc(c4ccc (Oc5ccccc5)cc4)c6c(N)ncnc36; CN1CCN(CC1) C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6c cccc6; O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n (c4)C6CCC(N5CCN(CC5)C)CC6)N; CN1CCN(CC1) [CH]2CC[CH](CC2)n3cc(c4ccc(Oc5ccccc5)cc4 )c6c(N)ncnc36 |
7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45029 |  VSF CHEMBL296103 ZINC000008582026 |
2 | C23 H22 N4 O2 | InChI=1S/C23H22N4O2/c24-2 2-21-20(14-27(23(21)26-15 -25-22)17-10-12-28-13-11- 17)16-6-8-19(9-7-16)29-18 -4-2-1-3-5-18/h1-9,14-15, 17H,10-13H2,(H2,24,25,26); BCWVVERKADMJGG-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C 5CCOCC5; O(c1ccccc1)c5ccc(c2cn(c3ncnc(N) c23)C4CCOCC4)cc5; Nc1ncnc2n(cc(c3ccc(Oc4 ccccc4)cc3)c12)C5CCOCC5 |
5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45030 |  VSG ZINC000095921416 |
2 | C24 H25 N5 O | InChI=1S/C24H25N5O/c1-28- 13-11-18(12-14-28)29-15-2 1(22-23(25)26-16-27-24(22 )29)17-7-9-20(10-8-17)30- 19-5-3-2-4-6-19/h2-10,15- 16,18H,11-14H2,1H3,(H2,25 ,26,27); BECDNGLTIXKWON-UHFFFAOYSA-N |
O(c1ccccc1)c2ccc(cc2)c4cn(c3ncnc(N)c34)C 5CCN(C)CC5; CN1CCC(CC1)n2cc(c3c2ncnc3N)c 4ccc(cc4)Oc5ccccc5; CN1CCC(CC1)n2cc(c3cc c(Oc4ccccc4)cc3)c5c(N)ncnc25 |
7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 45031 |  VSH CHEMBL1241481 ZINC000008581989 |
2 | C20 H26 N6 O3 | InChI=1S/C20H26N6O3/c1-11 (2)26-18-15(17(21)22-10-2 3-18)16(25-26)12-7-8-13(1 4(9-12)28-6)24-19(27)29-2 0(3,4)5/h7-11H,1-6H3,(H,2 4,27)(H2,21,22,23); LVOBTCONHRNJJA-UHFFFAOYSA-N |
CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C )(C)C)c(ncn2)N; COc1cc(ccc1NC(=O)OC(C)(C )C)c2nn(C(C)C)c3ncnc(N)c23; O=C(OC(C)(C) C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC |
tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate |
| 45032 |  VSI CHEMBL5270666 ZINC000095920504 |
1 | C21 H18 Cl2 N6 O2 | InChI=1S/C21H18Cl2N6O2/c1 -12(30)27-20-16(22)6-14(7 -17(20)23)10-26-21(25)28- 19(31)11-29-5-4-15-3-2-13 (9-24)8-18(15)29/h2-8H,10 -11H2,1H3,(H,27,30)(H3,25 ,26,28,31); QNSBKNRQYCQXMO-UHFFFAOYSA-N |
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O) Cn3c2cc(C#N)ccc2cc3; CC(=O)Nc1c(Cl)cc(CN C(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl; CC (=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2 cc(cc3)C#N)Cl; [H]/N=C(\NCc1cc(c(c(c1)Cl )NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N |
N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide |
| 45033 |  VSK |
1 | C22 H27 N3 O | InChI=1S/C22H27N3O/c1-14- 10-15(2)18(16(3)11-14)8-9 -24-22(26)20(23)12-17-13- 25-21-7-5-4-6-19(17)21/h4 -7,10-11,13,20,25H,8-9,12 ,23H2,1-3H3,(H,24,26)/t20 -/m0/s1; BQKLGIPTHQLBPK-FQEVSTJZSA-N |
Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c 2cccc3)N)C; Cc1cc(C)c(CCNC(=O)[C@@H](N)C c2c[nH]c3ccccc23)c(C)c1; Cc1cc(C)c(CCNC( =O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1; Cc1c c(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N )C |
(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide; VSK-B24 |
| 45034 |  VSL ZINC000072209769 |
5 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-13- 9(12)8-6-4-2-3-5-7(6)10-1 1-8/h2-5H2,1H3,(H,10,11); FCGHXNFPSZTBIQ-UHFFFAOYSA-N |
COC(=O)c1[nH]nc2CCCCc12; COC(=O)c1c2c(n[ nH]1)CCCC2; O=C(OC)c1[NH]nc2CCCCc12 |
methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate |
| 45035 |  VSM |
1 | C19 H29 N O4 S | InChI=1S/C19H29NO4S/c1-18 -8-7-17-15(5-3-12-9-13(21 )10-19(12,17)2)16(18)6-4- 14(11-18)24-25(20,22)23/h 12,14,17H,3-11H2,1-2H3,(H 2,20,22,23)/t12-,14+,17-, 18+,19-/m1/s1; DJFIEPZQLUEUTN-ZOLDJLEQSA-N |
CC12CCC3C(=C1CCC(C2)OS(=O)(=O)N)CCC4C3(C C(=O)C4)C; C[C@@]12CC[C@@H]3C(=C1CC[C@@H ](C2)OS(=O)(=O)N)CC[C@H]4[C@]3(CC(=O)C4) C; C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)O[S ](N)(=O)=O)CC[C@@H]4CC(=O)C[C@@]34C; C[C ]12CC[CH]3C(=C1CC[CH](C2)O[S](N)(=O)=O)C C[CH]4CC(=O)C[C]34C |
[(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
| 45036 |  VSN |
9 | C10 H15 N5 O10 P2 S | InChI=1S/C10H15N5O10P2S/c 11-10-13-7-4(8(18)14-10)1 2-2-15(7)9-6(17)5(16)3(24 -9)1-23-26(19,20)25-27(21 ,22)28/h2-3,5-6,9,16-17H, 1H2,(H,19,20)(H2,21,22,28 )(H3,11,13,14,18)/t3-,5-, 6-,9-/m1/s1; QJXJXBXFIOTYHB-UUOKFMHZSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O; c1 nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP( =O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N; OP(O)( =S)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)NC3=O)C (O)C1O; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP (=S)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C (=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O) =S)[CH](O)[CH]3O |
5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine |
| 45037 |  VSO CHEMBL1236690 DB04359 ZINC000004216798 |
1 | C2 H4 O3 S | InChI=1S/C2H4O3S/c1-2-6(3 ,4)5/h2H,1H2,(H,3,4,5); NLVXSWCKKBEXTG-UHFFFAOYSA-N |
O[S](=O)(=O)C=C; C=CS(=O)(=O)O; O=S(=O)( O)\C=C |
VINYLSULPHONIC ACID |
| 45038 |  VSP CHEMBL3907668 ZINC000095921263 |
2 | C17 H22 N6 O2 S | InChI=1S/C17H22N6O2S/c1-4 -26(24,25)22-13-7-5-6-12( 8-13)9-14-15-16(18)19-10- 20-17(15)23(21-14)11(2)3/ h5-8,10-11,22H,4,9H2,1-3H 3,(H2,18,19,20); CZDNNNYBOADUFI-UHFFFAOYSA-N |
O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C( C)C)CC; CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncn c3n(n2)C(C)C)N; CC[S](=O)(=O)Nc1cccc(Cc2 nn(C(C)C)c3ncnc(N)c23)c1 |
N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide |
| 45039 |  VSQ ZINC000009322539 |
1 | C8 H10 N2 O | InChI=1S/C8H10N2O/c9-8(11 )6-10-7-4-2-1-3-5-7/h1-5, 10H,6H2,(H2,9,11); GXBRYTMUEZNYJT-UHFFFAOYSA-N |
NC(=O)CNc1ccccc1; c1ccc(cc1)NCC(=O)N | N~2~-phenylglycinamide |
| 45040 |  VSR |
1 | C48 H62 N2 O12 | InChI=1S/C48H62N2O12/c1-8 -10-11-12-18-24-38(53)59- 42-40-39(31(4)41(42)60-44 (54)30(3)9-2)43-48(57,47( 7,56)45(55)61-43)36(29-46 (40,6)62-32(5)51)58-37(52 )23-19-13-15-20-33-25-27- 35(28-26-33)50-49-34-21-1 6-14-17-22-34/h9,14,16-17 ,21-22,25-28,36,40-43,56- 57H,8,10-13,15,18-20,23-2 4,29H2,1-7H3/b30-9-,50-49 +/t36-,40+,41-,42-,43-,46 -,47+,48+/m0/s1; DZFGRNCYNKCTIQ-YTQZFJLWSA-N |
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C /C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O )[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C CCCCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O )O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C) /C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)O C(=O)CCCCCc4ccc(cc4)/N=N/c5ccccc5)([C@]( C(=O)O3)(C)O)O; CCCCCCCC(=O)O[CH]1[CH](O C(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C ]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)C CCCCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O )OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C )OC(=O)C)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc 5)(C(C(=O)O3)(C)O)O |
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(E)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate; photoswitch-thapsigargin derivative AzTG-6 |
| 45041 |  VST |
1 | C10 H10 F N O3 S | InChI=1S/C10H10FNO3S/c1-1 5-12-9-4-5-16(13,14)10-3- 2-7(11)6-8(9)10/h2-3,6H,4 -5H2,1H3/b12-9-; DVTCQRPNMVTBIK-XFXZXTDPSA-N |
CON=C1CC[S](=O)(=O)c2ccc(F)cc12; CON=C1C CS(=O)(=O)c2c1cc(cc2)F; CO/N=C\1/CCS(=O) (=O)c2c1cc(cc2)F; Fc1ccc2c(c1)C(/CCS2(=O )=O)=N\OC; CO\N=C/1CC[S](=O)(=O)c2ccc(F) cc/12 |
(4Z)-6-fluoro-4-(methoxyimino)-3,4-dihydro-1-benzothiopyran-1,1(2H)-dione |
| 45042 |  VSU |
1 | C24 H30 N3 O13 V3 | InChI=1S/3C8H11NO2.H2O.6O .3V/c3*1-3-6-8(11)7(10)4- 5-9(6)2;;;;;;;;;;/h3*4-5, 11H,3H2,1-2H3;1H2;;;;;;;; ;/q;;;;;;;;;;2*+5;+6/p-3; LBUGGDQMXYMIIZ-UHFFFAOYSA-K |
O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5( =O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7 C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C; CC C1=C2C(=[O-][V+5]3(=O)(O2)O[V+5]45(=O)([ O-]C6=C([N+](C=CC6=O4[V+5]7(=O)(O3)(O5)[ O-]=C8C=CN(C(=C8O7)CC)C)C)CC)[O])C=CN1C |
tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7 |
| 45043 |  VSV CHEMBL1236691 ZINC000058655684 |
1 | C23 H21 N3 O7 S | InChI=1S/C23H21N3O7S/c27- 19(28)9-8-17(22(31)32)25- 20(29)15-3-1-2-14(10-15)1 2-24-16-6-4-13(5-7-16)11- 18-21(30)26-23(33)34-18/h 1-7,10-11,17,24H,8-9,12H2 ,(H,25,29)(H,27,28)(H,31, 32)(H,26,30,33)/b18-11-/t 17-/m1/s1; YITBSJALJWUAQA-LVSMMTLPSA-N |
c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)C Nc2ccc(cc2)\C=C/3\C(=O)NC(=O)S3; c1cc(cc (c1)C(=O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2) C=C3C(=O)NC(=O)S3; OC(=O)CC[C@@H](NC(=O) c1cccc(CNc2ccc(cc2)\C=C3/SC(=O)NC3=O)c1) C(O)=O; O=C1C(\SC(=O)N1)=C\c3ccc(NCc2cc( C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3; OC(=O) CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(= O)NC3=O)c1)C(O)=O |
N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID |
| 45044 |  VSX ZINC000022141924 |
3 | C8 H9 Cl N2 O | InChI=1S/C8H9ClN2O/c1-5(1 2)11-8-4-6(9)2-3-7(8)10/h 2-4H,10H2,1H3,(H,11,12); IYTMUKDCYMGZDQ-UHFFFAOYSA-N |
Nc1ccc(Cl)cc1NC(C)=O; CC(=O)Nc1cc(Cl)ccc 1N; CC(=O)Nc1cc(ccc1N)Cl |
N-(2-amino-5-chlorophenyl)acetamide |
| 45045 |  VSY CHEMBL5273263 |
2 | C16 H16 N6 O | InChI=1S/C16H16N6O/c1-3-1 6(2,23)6-4-12-8-13-11(9-1 9-12)10-20-22(13)14-5-7-1 8-15(17)21-14/h5,7-10,23H ,3H2,1-2H3,(H2,17,18,21)/ t16-/m0/s1; WZLQQYUWMGFXDE-INIZCTEOSA-N |
CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N )O; CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N )O; CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc( N)n3; Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn 2)n3; CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3cc nc(N)n3 |
(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol |
| 45046 |  VSZ |
76 | C18 H32 N2 O6 | InChI=1S/C18H32N2O6/c1-7- 11(6)14(18(25)26)20-16(23 )13(10(4)5)19-17(24)15(22 )12(8-21)9(2)3/h8-15,22H, 7H2,1-6H3,(H,19,24)(H,20, 23)(H,25,26)/t11-,12-,13- ,14-,15+/m0/s1; NPCIMWWVLQVJPA-YYFQZIEXSA-N |
CCC(C)C(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C =O)C(C)C)O; CC[CH](C)[CH](NC(=O)[CH](NC( =O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O; C C[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C )NC(=O)[C@@H]([C@@H](C=O)C(C)C)O; CC[C@H ](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@ @H](C=O)C(C)C)C(C)C)C(O)=O |
Cystargolide A (bound); (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid |
| 45047 |  VT0 CHEMBL2347859 ZINC000095605320 |
1 | C13 H13 N3 O6 P2 S | InChI=1S/C13H13N3O6P2S/c1 7-23(18,19)13(24(20,21)22 )16-11-9-6-7-25-12(9)15-1 0(14-11)8-4-2-1-3-5-8/h1- 7,13H,(H,14,15,16)(H2,17, 18,19)(H2,20,21,22); OVNNLIKSDUSVRR-UHFFFAOYSA-N |
c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P( =O)(O)O; O[P](O)(=O)C(Nc1nc(nc2sccc12)c3 ccccc3)[P](O)(O)=O; O=P(O)(O)C(P(=O)(O)O )Nc1nc(nc2c1ccs2)c3ccccc3 |
{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| 45048 |  VT1 CHEMBL3311228 DB13055 ZINC000167574450 |
10 | C23 H16 F7 N5 O2 | InChI=1S/C23H16F7N5O2/c24 -16-4-7-18(19(25)9-16)21( 36,11-35-13-32-33-34-35)2 3(29,30)20-8-3-15(10-31-2 0)14-1-5-17(6-2-14)37-12- 22(26,27)28/h1-10,13,36H, 11-12H2/t21-/m0/s1; IDUYJRXRDSPPRC-NRFANRHFSA-N |
O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3c cc(cn3)c4ccc(OCC(F)(F)F)cc4; c1cc(ccc1c2 ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F) F)OCC(F)(F)F; O[C](Cn1cnnn1)(c2ccc(F)cc2 F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4; c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4c cc(cc4F)F)O)(F)F)OCC(F)(F)F; FC(F)(F)COc 1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)c c3F)Cn4nnnc4 |
(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol |
| 45049 |  VT2 |
1 | C31 H22 F4 N6 O2 | InChI=1S/C31H22F4N6O2/c32 -25-10-13-27(28(33)15-25) 30(42,19-41-20-38-39-40-4 1)31(34,35)29-14-9-23(17- 37-29)4-1-21-7-11-26(12-8 -21)43-18-24-5-2-22(16-36 )3-6-24/h1-15,17,20,42H,1 8-19H2/t30-/m0/s1; CHNOUXLXTKTWQU-PMERELPUSA-N |
O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc (C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3; O[C@@ ](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C =C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3; c1cc(c cc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4 )(c5ccc(cc5F)F)O)(F)F)C#N; c1cc(ccc1COc2 ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5 ccc(cc5F)F)O)(F)F)C#N |
(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile |
| 45050 |  VT3 CHEMBL3827272 ZINC000045817619 |
2 | C15 H12 N2 O2 | InChI=1S/C15H12N2O2/c1-9- 5-7-10(8-6-9)14-16-13-11( 15(19)17-14)3-2-4-12(13)1 8/h2-8,18H,1H3,(H,16,17,1 9); MCCQXQRJNJXHRG-UHFFFAOYSA-N |
Cc1ccc(cc1)C2=Nc3c(cccc3O)C(=O)N2; Cc1cc c(cc1)C2=Nc3c(O)cccc3C(=O)N2 |
8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE |
| 45051 |  VT4 ZINC000098209540 |
2 | C19 H25 N O2 | InChI=1S/C19H25NO2/c1-4-5 -6-7-11-16-13-17(21)19(14 -20(16)3)22-18-12-9-8-10- 15(18)2/h8-10,12-14H,4-7, 11H2,1-3H3; UMFLEDWOPZCDDL-UHFFFAOYSA-N |
O=C2C=C(N(C=C2Oc1ccccc1C)C)CCCCCC; CCCCC CC1=CC(=O)C(=CN1C)Oc2ccccc2C |
2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one |
| 45052 |  VT5 CHEMBL4519152 ZINC000003952070 |
1 | C18 H19 Cl F N O3 | InChI=1S/C18H19ClFNO3/c1- 10(22)15-16(11-5-3-2-4-6- 11)21(18(24)17(15)23)14-8 -7-12(19)9-13(14)20/h7-9, 11,16,23H,2-6H2,1H3/t16-/ m1/s1; VQNLJXWZGVRLBA-MRXNPFEDSA-N |
CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3cc c(Cl)cc3F; CC(=O)C1=C(C(=O)N(C1C2CCCCC2) c3ccc(cc3F)Cl)O; CC(=O)C1=C(C(=O)N([C@@H ]1C2CCCCC2)c3ccc(cc3F)Cl)O; CC(=O)C1=C(O )C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F |
(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one |
| 45053 |  VT6 |
1 | C11 H17 Cl F N2 O13 P3 | InChI=1S/C11H17ClFN2O13P3 /c1-5-3-15(10(18)14-9(5)1 7)8-2-6(16)7(27-8)4-26-31 (24,25)28-30(22,23)11(12, 13)29(19,20)21/h3,6-8,16H ,2,4H2,1H3,(H,22,23)(H,24 ,25)(H,14,17,18)(H2,19,20 ,21)/t6-,7+,8+,11+/m0/s1; WBEGMIDCSWALNY-PRKAOEEVSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP (=O)(C(F)(P(=O)(O)O)Cl)O)O; CC1=CN([CH]2 C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[C]( F)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN( C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O )(O)OP(=O)([C@](F)(P(=O)(O)O)Cl)O)O; CC1 =CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[ P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2)C(=O )NC1=O; O=C1C(C)=CN(C(N1)=O)C2OC(C(C2)O) COP(=O)(O)OP(O)(C(Cl)(P(O)(O)=O)F)=O |
5'-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine |
| 45054 |  VT7 |
1 | C11 H17 F2 N2 O13 P3 | InChI=1S/C11H17F2N2O13P3/ c1-5-3-15(10(18)14-9(5)17 )8-2-6(16)7(27-8)4-26-31( 24,25)28-30(22,23)11(12,1 3)29(19,20)21/h3,6-8,16H, 2,4H2,1H3,(H,22,23)(H,24, 25)(H,14,17,18)(H2,19,20, 21)/t6-,7+,8+/m0/s1; PZJVGXNXDJKXPK-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP (=O)(C(F)(F)P(=O)(O)O)O)O; CC1=CN([CH]2C [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(F)( F)[P](O)(O)=O)O2)C(=O)NC1=O; O=C1C(C)=CN (C(N1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(F )(P(O)(O)=O)F)=O; CC1=CN(C(=O)NC1=O)[C@H ]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F) (F)P(=O)(O)O)O)O; CC1=CN([C@H]2C[C@H](O) [C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P] (O)(O)=O)O2)C(=O)NC1=O |
5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine |
| 45055 |  VT8 |
1 | C11 H17 Cl2 N2 O13 P3 | InChI=1S/C11H17Cl2N2O13P3 /c1-5-3-15(10(18)14-9(5)1 7)8-2-6(16)7(27-8)4-26-31 (24,25)28-30(22,23)11(12, 13)29(19,20)21/h3,6-8,16H ,2,4H2,1H3,(H,22,23)(H,24 ,25)(H,14,17,18)(H2,19,20 ,21)/t6-,7+,8+/m0/s1; SHEBHODIZXGBLE-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O ; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O) OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O; N1(C=C(C( NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C (P(O)(O)=O)(Cl)Cl)=O; CC1=CN([CH]2C[CH]( O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[ P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN([C@H]2C [C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C( Cl)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O |
5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine |
| 45056 |  VTA |
1 | C20 H15 F2 N3 O | InChI=1S/C20H15F2N3O/c1-1 1-6-18(25-24-11)16-7-12(1 0-23)2-5-19(16)26-20-9-15 (20)14-4-3-13(21)8-17(14) 22/h2-8,15,20H,9H2,1H3,(H ,24,25)/t15-,20-/m1/s1; QPKQDLGTZJBNKZ-FOIQADDNSA-N |
Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4 ccc(cc4F)F)C#N; c4(c1cc(C#N)ccc1OC2CC2c3 ccc(cc3F)F)cc(C)nn4; Cc1[nH]nc(c1)c2cc(c cc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N; Cc1[nH] nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)c c4F)C#N; Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4c cc(cc4F)F)C#N |
4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile |
| 45057 |  VTB ZINC000015273183 |
1 | C7 H15 O10 P | InChI=1S/C7H15O10P/c8-2-7 (12)6(11)5(10)4(9)3(17-7) 1-16-18(13,14)15/h3-6,8-1 2H,1-2H2,(H2,13,14,15)/t3 -,4+,5+,6-,7+/m0/s1; CBIDVWSRUUODHL-CXNFULCWSA-N |
OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH] (O)[CH]1O; C(C1C(C(C(C(O1)(CO)O)O)O)O)OP (=O)(O)O; OC[C@@]1(O)O[C@@H](CO[P](O)(O) =O)[C@@H](O)[C@@H](O)[C@@H]1O; C([C@H]1[ C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP (=O)(O)O |
7-O-phosphono-alpha-L-galacto-hept-2-ulopyranose; [(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate; 7-O-phosphono-alpha-L-galacto-hept-2-ulose; 7-O-phosphono-L-galacto-hept-2-ulose; 7-O-phosphono-galacto-hept-2-ulose |
| 45058 |  VTC ZINC000000105880 |
3 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-11( 2)9(12)13-8-5-3-4-7(10)6- 8/h3-6H,10H2,1-2H3; LKEQZFMJKLCAEA-UHFFFAOYSA-N |
CN(C)C(=O)Oc1cccc(N)c1; CN(C)C(=O)Oc1ccc c(c1)N; O=C(Oc1cccc(N)c1)N(C)C |
3-aminophenyl dimethylcarbamate |
| 45059 |  VTD |
1 | C10 H9 Cl N2 | InChI=1S/C10H9ClN2/c1-7-5 -10(13-12-7)8-3-2-4-9(11) 6-8/h2-6H,1H3,(H,12,13); KOMMMAVILXYEJR-UHFFFAOYSA-N |
Cc1[nH]nc(c1)c2cccc(Cl)c2; Cc1cc(n[nH]1) c2cccc(c2)Cl; c1(cc(C)nn1)c2cc(ccc2)Cl |
3-(3-chlorophenyl)-5-methyl-1H-pyrazole |
| 45060 |  VTE CHEMBL5273378 |
0 | C22 H22 N2 O6 | InChI=1S/C22H22N2O6/c25-1 6-10-15(11-17(26)21(16)28 )20(27)19-12-14-9-13(3-4- 18(14)30-19)22(29)23-5-8- 24-6-1-2-7-24/h3-4,9-12,2 5-26,28H,1-2,5-8H2,(H,23, 29); FQUBMOYVKLVEKR-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c c(c(c(c4)O)O)O; Oc1cc(cc(O)c1O)C(=O)c2oc 3ccc(cc3c2)C(=O)NCCN4CCCC4 |
~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide |
| 45061 |  VTF |
1 | C25 H27 N7 O5 S2 | InChI=1S/C25H27N7O5S2/c1- 18-16-20(17-26)29-25(27-1 8)31-12-14-32(15-13-31)39 (36,37)21-10-8-19(9-11-21 )28-24(33)22-6-4-5-7-23(2 2)30(2)38(3,34)35/h4-11,1 6H,12-15H2,1-3H3,(H,28,33 ); GYNDUARBATVDGK-UHFFFAOYSA-N |
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3 CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O; C c1cc(nc(n1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3) NC(=O)c4ccccc4N(C)S(=O)(=O)C)C#N |
~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
| 45062 |  VTG CHEMBL90100 ZINC000000896402 |
4 | C8 H10 O | InChI=1S/C8H10O/c1-7-2-4- 8(6-9)5-3-7/h2-5,9H,6H2,1 H3; KMTDMTZBNYGUNX-UHFFFAOYSA-N |
c1(ccc(cc1)C)CO; Cc1ccc(CO)cc1; Cc1ccc(c c1)CO |
(4-methylphenyl)methanol; 4-methylbenzyl alcohol |
| 45063 |  VTH ZINC000001744435 |
1 | C8 H6 N2 O3 | InChI=1S/C8H6N2O3/c1-13-7 -3-2-6(5-9)8(4-7)10(11)12 /h2-4H,1H3; UUYPUFCWSUBTFP-UHFFFAOYSA-N |
COc1ccc(C#N)c(c1)[N](=O)=O; COc1ccc(c(c1 )N(=O)=O)C#N; COc1ccc(C#N)c(c1)N(=O)=O |
4-methoxy-2-nitrobenzonitrile |
| 45064 |  VTI ZINC000095920505 |
1 | C20 H19 Cl2 N5 O2 | InChI=1S/C20H19Cl2N5O2/c1 -12(28)25-19-15(21)8-13(9 -16(19)22)10-24-20(23)26- 18(29)11-27-7-6-14-4-2-3- 5-17(14)27/h2-9H,10-11H2, 1H3,(H,25,28)(H3,23,24,26 ,29); PTYGSLKLIDGJBA-UHFFFAOYSA-N |
CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3 c2cccc3)Cl; Clc1cc(cc(Cl)c1NC(=O)C)CNC(= [N@H])NC(=O)Cn3c2ccccc2cc3; [H]/N=C(\NCc 1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c 2cccc3; CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn 2ccc3ccccc23)cc1Cl |
N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide |
| 45065 |  VTJ |
17 | C29 H30 N2 O3 S | InChI=1S/C29H30N2O3S/c1-3 5(33,34)26-12-6-11-25-27( 26)23-10-5-7-21-14-13-20( 17-24(21)28(23)30-25)18-3 1-16-15-29(32,19-31)22-8- 3-2-4-9-22/h2-4,6,8-9,11- 14,17,30,32H,5,7,10,15-16 ,18-19H2,1H3/t29-/m1/s1; DQCBLCPTXXGKPW-GDLZYMKVSA-N |
CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4C CC3)CN5CCC(C5)(c6ccccc6)O; C[S](=O)(=O)c 1cccc2[nH]c3c(CCCc4ccc(CN5CC[C](O)(C5)c6 ccccc6)cc34)c12; CS(=O)(=O)c1cccc2c1c3c( [nH]2)-c4cc(ccc4CCC3)CN5CC[C@@](C5)(c6cc ccc6)O; C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4 ccc(CN5CC[C@@](O)(C5)c6ccccc6)cc34)c12 |
compound |
| 45066 |  VTK CHEMBL1432883 ZINC000001006216 |
1 | C20 H25 N3 O5 S2 | InChI=1S/C20H25N3O5S2/c1- 22(29(2,25)26)19-9-5-4-8- 18(19)20(24)21-16-10-12-1 7(13-11-16)30(27,28)23-14 -6-3-7-15-23/h4-5,8-13H,3 ,6-7,14-15H2,1-2H3,(H,21, 24); WMMQKHOYQUOGHM-UHFFFAOYSA-N |
CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3 CCCCC3)[S](C)(=O)=O; CN(c1ccccc1C(=O)Nc2 ccc(cc2)S(=O)(=O)N3CCCCC3)S(=O)(=O)C |
2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide |
| 45067 |  VTL CHEMBL3747068 ZINC000000388293 |
2 | C9 H12 O3 | InChI=1S/C9H12O3/c1-12-9- 6-7(4-5-10)2-3-8(9)11/h2- 3,6,10-11H,4-5H2,1H3; XHUBSJRBOQIZNI-UHFFFAOYSA-N |
COc1cc(ccc1O)CCO; COc1cc(CCO)ccc1O; Oc1c cc(cc1OC)CCO |
4-(2-hydroxyethyl)-2-methoxyphenol |
| 45068 |  VTM CHEMBL5612048 |
2 | C22 H25 F3 N5 O3 P S | InChI=1S/C22H25F3N5O3PS/c 1-34(31,32)33-12-13-3-4-1 9(35-2)18(5-13)28-21-16(7 -26)17(22(23,24)25)6-20(2 9-21)30-10-14-8-27-9-15(1 4)11-30/h3-6,14-15,27H,8- 12H2,1-2H3,(H,28,29)(H,31 ,32)/t14-,15+; NSLCTDAHCNFOEO-GASCZTMLSA-N |
CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4 CNCC4C3)C(F)(F)F)C#N)SC; CSc1ccc(CO[P](C )(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@ @H]4CNC[C@@H]4C3; CP(=O)(O)OCc1ccc(c(c1) Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F )F)C#N)SC; CSc1ccc(CO[P](C)(O)=O)cc1Nc2n c(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3 |
[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid |
| 45069 |  VTN CHEMBL5639997 |
1 | C18 H14 Cl2 N2 O2 | InChI=1S/C18H14Cl2N2O2/c1 -2-18(23)22-6-5-12-3-4-16 (20)17(9-12)24-15-8-13(11 -21)7-14(19)10-15/h2-4,7- 10H,1,5-6H2,(H,22,23); NTQXELUQORLKIR-UHFFFAOYSA-N |
Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C# N; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O )C=C; C=CC(=O)NCCc1ccc(c(c1)Oc2cc(cc(c2) Cl)C#N)Cl |
N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide |
| 45070 |  VTO ZINC000019735565 |
1 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c1-2-1 2-8(11)6-3-4-10-7(9)5-6/h 3-5H,2H2,1H3,(H2,9,10); XVBZFXZNJAFCHL-UHFFFAOYSA-N |
Nc1cc(ccn1)C(=O)OCC; CCOC(=O)c1ccnc(c1)N ; CCOC(=O)c1ccnc(N)c1 |
ethyl 2-aminopyridine-4-carboxylate |
| 45071 |  VTP ZINC000062227961 |
1 | C40 H68 O7 P2 | InChI=1S/C40H68O7P2/c1-33 (2)17-10-18-34(3)19-11-20 -35(4)21-12-22-36(5)23-13 -24-37(6)25-14-26-38(7)27 -15-28-39(8)29-16-30-40(9 )31-32-46-49(44,45)47-48( 41,42)43/h17,19,21,23,25, 27,29,31H,10-16,18,20,22, 24,26,28,30,32H2,1-9H3,(H ,44,45)(H2,41,42,43)/b34- 19+,35-21+,36-23-,37-25-, 38-27-,39-29-,40-31-; IKKLDISSULFFQO-MXWMMQQISA-N |
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(\C)=C/CCC (\C)=C/CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[ P](O)(=O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=C CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O) OP(=O)(O)O)C)C)C)C)C)C)C)C; CC(C)=CCCC(C )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C )=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O; CC( =CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(= C\CC/C(=C\CC/C(=C\CO[P@@](=O)(O)OP(=O)(O )O)/C)/C)/C)/C)/C)/C)/C)C; O=P(O)(O)OP(= O)(OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C( /C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C( /C)C)O |
(2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate |
| 45072 |  VTQ CHEMBL1223852 DB14094 ZINC000008214693 |
9 | C29 H50 O3 | InChI=1S/C29H50O3/c1-20(2 )12-9-13-21(3)14-10-15-22 (4)16-11-18-29(8,32)19-17 -26-25(7)27(30)23(5)24(6) 28(26)31/h20-22,32H,9-19H 2,1-8H3/t21-,22-,29-/m1/s 1; LTVDFSLWFKLJDQ-IEOSBIPESA-N |
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C) (O)CCC1=C(C)C(=O)C(=C(C)C1=O)C; O=C1C(=C (C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C )C)C)C)C; CC1=C(C(=O)C(=C(C1=O)C)CCC(C)( CCCC(C)CCCC(C)CCCC(C)C)O)C; CC(C)CCC[CH] (C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C (=C(C)C1=O)C; CC1=C(C(=O)C(=C(C1=O)C)CC[ C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O )C |
RRR-ALPHA-TOCOPHERYLQUINONE |
| 45073 |  VTR |
0 | C22 H20 Br2 N2 O6 | InChI=1S/C22H20Br2N2O6/c2 3-16-15(17(24)20(29)21(30 )19(16)28)18(27)14-10-12- 9-11(3-4-13(12)32-14)22(3 1)25-5-8-26-6-1-2-7-26/h3 -4,9-10,28-30H,1-2,5-8H2, (H,25,31); IZFDDCJWJDARBQ-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4 |
2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide |
| 45074 |  VTS CHEMBL5641772 |
1 | C19 H16 Cl2 N2 O3 | InChI=1S/C19H16Cl2N2O3/c1 -3-19(24)23(2)6-7-25-15-4 -5-17(21)18(11-15)26-16-9 -13(12-22)8-14(20)10-16/h 3-5,8-11H,1,6-7H2,2H3; MYJVBQAXXKBPNA-UHFFFAOYSA-N |
Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(= O)C=C; CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C #N)Cl)C(=O)C=C; CN(CCOc1ccc(Cl)c(Oc2cc(C l)cc(c2)C#N)c1)C(=O)C=C |
N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide |
| 45075 |  VTT ZINC000002576189 |
3 | C6 H8 N2 O S | InChI=1S/C6H8N2OS/c1-4-2- 3-10-5(4)6(9)8-7/h2-3H,7H 2,1H3,(H,8,9); MVROGAXPQMISQI-UHFFFAOYSA-N |
Cc1ccsc1C(=O)NN; O=C(NN)c1sccc1C | 3-methylthiophene-2-carbohydrazide |
| 45076 |  VTU |
2 | C16 H20 N2 O6 V | InChI=1S/2C8H11NO2.2O.V/c 2*1-3-6-8(11)7(10)4-5-9(6 )2;;;/h2*4-5,11H,3H2,1-2H 3;;;/q;;;;+4/p-2; AZLTYIAFEATFKJ-UHFFFAOYSA-L |
CCC1=C2C(=[O-][V+4]3(=O)(=O)(O2)[O-]=C4C =CN(C(=C4O3)CC)C)C=CN1C; CCC1=C2O[V+4]3( =O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2 C=CN1C |
bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2; 2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide |
| 45077 |  VTV CHEMBL5646816 |
1 | C19 H16 Cl2 N2 O2 | InChI=1S/C19H16Cl2N2O2/c1 -3-19(24)23(2)7-6-13-4-5- 17(21)18(10-13)25-16-9-14 (12-22)8-15(20)11-16/h3-5 ,8-11H,1,6-7H2,2H3; PBOUIGVVAWCXLX-UHFFFAOYSA-N |
Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O )C=C; CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N )c1)C(=O)C=C; CN(CCc1ccc(c(c1)Oc2cc(cc(c 2)Cl)C#N)Cl)C(=O)C=C |
N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide |
| 45078 |  VTW CHEMBL4089780 ZINC000000167630 |
3 | C10 H7 N O3 | InChI=1S/C10H7NO3/c12-10( 13)9-6-8(11-14-9)7-4-2-1- 3-5-7/h1-6H,(H,12,13); YGTFDJRCCBKLDM-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(on2)C(=O)O; O=C(O)c1cc(no 1)c1ccccc1; OC(=O)c1onc(c1)c2ccccc2 |
3-phenyl-1,2-oxazole-5-carboxylic acid |
| 45079 |  VTX CHEMBL2104993 DB09068 ZINC000034051848 |
30 | C18 H22 N2 S | InChI=1S/C18H22N2S/c1-14- 7-8-17(15(2)13-14)21-18-6 -4-3-5-16(18)20-11-9-19-1 0-12-20/h3-8,13,19H,9-12H 2,1-2H3; YQNWZWMKLDQSAC-UHFFFAOYSA-N |
Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1; Cc1ccc( c(c1)C)Sc2ccccc2N3CCNCC3 |
Vortioxetine; 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine; 1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine |
| 45080 |  VTY ZINC000014490246 |
2 | C5 H6 O3 | InChI=1S/C5H6O3/c1-3-2-4( 6)8-5(3)7/h2,4,6H,1H3/t4- /m0/s1; HQIZYPQNJWENRT-BYPYZUCNSA-N |
CC1=C[CH](O)OC1=O; CC1=CC(OC1=O)O; CC1=C [C@H](OC1=O)O; CC1=C[C@@H](O)OC1=O |
(5S)-5-hydroxy-3-methylfuran-2(5H)-one |
| 45081 |  VTZ |
2 | C8 H10 N O6 V | InChI=1S/C8H11NO2.4O.V/c1 -3-6-8(11)7(10)4-5-9(6)2; ;;;;/h4-5,11H,3H2,1-2H3;; ;;;/q;;3*-1;+4/p-1; PNFKDCNTOXLWCD-UHFFFAOYSA-M |
CCC1=C2C(=[O-][V+4](=O)(O2)([O-])([O-])[ O-])C=CN1C; CCC1=C2O[V+4]([O-])([O-])([O -])(=O)[O-]=C2C=CN1C |
1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4 |
| 45082 |  VU0 ZINC000002534412 |
2 | C8 H13 N O2 | InChI=1S/C8H13NO2/c9-8(7( 10)11)4-5-1-2-6(8)3-5/h5- 6H,1-4,9H2,(H,10,11)/t5-, 6+,8-/m1/s1; MPUVBVXDFRDIPT-GKROBHDKSA-N |
C1C[C@H]2C[C@@H]1C[C@@]2(C(=O)O)N; N[C]1 (C[CH]2CC[CH]1C2)C(O)=O; N[C@@]1(C[C@@H] 2CC[C@H]1C2)C(O)=O; C1CC2CC1CC2(C(=O)O)N |
(1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid |
| 45083 |  VU1 ZINC000000814066 |
0 | C13 H17 N O2 | InChI=1S/C13H17NO2/c15-13 (16)12-6-4-11(5-7-12)10-1 4-8-2-1-3-9-14/h4-7H,1-3, 8-10H2,(H,15,16); RNCCMTVMMFUIKR-UHFFFAOYSA-N |
OC(=O)c1ccc(CN2CCCCC2)cc1; c1cc(ccc1CN2C CCCC2)C(=O)O; C2CCCN(Cc1ccc(C(O)=O)cc1)C 2 |
4-[(piperidin-1-yl)methyl]benzoic acid |
| 45084 |  VU2 |
11 | C15 H16 Cl N O | InChI=1S/C15H16ClNO/c16-1 4-8-6-12(7-9-14)11-18-15( 10-17)13-4-2-1-3-5-13/h1- 9,15H,10-11,17H2/t15-/m1/ s1; KFVPLCBTGAXYHI-OAHLLOKOSA-N |
c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl; Clc1 ccc(cc1)COC(c2ccccc2)CN; NC[C@@H](OCc1cc c(Cl)cc1)c2ccccc2; NC[CH](OCc1ccc(Cl)cc1 )c2ccccc2; c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl |
(2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE |
| 45085 |  VU3 CHEMBL1831032 ZINC000007078410 |
15 | C21 H24 N2 | InChI=1S/C21H24N2/c1-2-6- 17(7-3-1)18-10-13-23(14-1 1-18)15-12-20-16-19-8-4-5 -9-21(19)22-20/h1-9,16,18 ,22H,10-15H2; PXWYOBGHDFLUNG-UHFFFAOYSA-N |
C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3; c1 ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3; c2 (cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4 |
2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE |
| 45086 |  VU4 CHEMBL131305 ZINC000000403992 |
2 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-6-5 -7-1-3-8(4-2-7)9(11)12/h1 -4H,5-6,10H2,(H,11,12); MRBFWTDIRYEDBQ-UHFFFAOYSA-N |
c1cc(ccc1CCN)C(=O)O; NCCc1ccc(cc1)C(O)=O ; C(=O)(O)c1ccc(cc1)CCN |
4-(2-aminoethyl)benzoic acid |
| 45087 |  VU5 ZINC000019864193 |
1 | C8 H16 N2 O2 | InChI=1S/C8H16N2O2/c1-9-5 -7(11)6-10-4-2-3-8(10)12/ h7,9,11H,2-6H2,1H3/t7-/m0 /s1; ZMESCLLKMGZIBU-ZETCQYMHSA-N |
CNCC(CN1CCCC1=O)O; CNC[CH](O)CN1CCCC1=O; O=C1CCCN1CC(O)CNC; CNC[C@@H](CN1CCCC1=O )O; CNC[C@H](O)CN1CCCC1=O |
1-[(2S)-2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one |
| 45088 |  VU6 |
2 | C24 H27 N7 O S | InChI=1S/C24H27N7OS/c1-14 -13-27-10-11-31(14)23-28- 9-6-17(29-23)20-15-4-2-7- 24(21(15)32-30-20)8-3-5-1 8-19(24)16(12-25)22(26)33 -18/h6,9,14,27H,2-5,7-8,1 0-11,13,26H2,1H3/t14-,24- /m0/s1; PVOYBVVIBNPTPJ-BSEYFRJRSA-N |
C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]4 5CCCc6sc(N)c(C#N)c56; CC1CNCCN1c2nccc(n2 )c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N; C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5( CCC4)CCCc6c5c(c(s6)N)C#N; C[CH]1CNCCN1c2 nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N) c56 |
(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile |
| 45089 |  VU7 CHEMBL4744558 |
1 | C24 H18 F2 N2 O2 | InChI=1S/C24H18F2N2O2/c1- 14-22(24(29)28-30-2)19-13 -17(25)11-12-21(19)27-23( 14)16-9-7-15(8-10-16)18-5 -3-4-6-20(18)26/h3-13H,1- 2H3,(H,28,29); XPBXJYBHOVBFDA-UHFFFAOYSA-N |
CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c( cccc3)F)cc4; Cc1c(c2cc(ccc2nc1c3ccc(cc3) c4ccccc4F)F)C(=O)NOC; CONC(=O)c1c(C)c(nc 2ccc(F)cc12)c3ccc(cc3)c4ccccc4F |
6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide |
| 45090 |  VU8 CHEMBL5639233 |
1 | C19 H16 Cl2 N2 O3 | InChI=1S/C19H16Cl2N2O3/c1 -3-19(24)23(2)6-7-25-18-1 1-14(20)4-5-17(18)26-16-9 -13(12-22)8-15(21)10-16/h 3-5,8-11H,1,6-7H2,2H3; QOMSOHZGJXVGPQ-UHFFFAOYSA-N |
CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(= O)C=C; Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cc(C# N)cc(Cl)c2)cc1; CN(CCOc1cc(Cl)ccc1Oc2cc( Cl)cc(c2)C#N)C(=O)C=C |
N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide |
| 45091 |  VU9 CHEMBL9434 ZINC000000120271 |
1 | C10 H14 N2 | InChI=1S/C10H14N2/c1-2-4- 10(5-3-1)12-8-6-11-7-9-12 /h1-5,11H,6-9H2; YZTJYBJCZXZGCT-UHFFFAOYSA-N |
c1cc(ccc1)N1CCNCC1; C1CN(CCN1)c2ccccc2; c1ccc(cc1)N2CCNCC2 |
1-phenylpiperazine |
| 45092 |  VUA CHEMBL4757008 |
1 | C18 H24 N4 | InChI=1S/C18H24N4/c1-15-9 -13-22(14-10-15)17-8-12-2 0-18(21-17)19-11-7-16-5-3 -2-4-6-16/h2-6,8,12,15H,7 ,9-11,13-14H2,1H3,(H,19,2 0,21); FAHPWKWHSCNRBO-UHFFFAOYSA-N |
CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2; n2ccc( N1CCC(CC1)C)nc2NCCc3ccccc3; CC1CCN(CC1)c 2ccnc(n2)NCCc3ccccc3 |
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine |
| 45093 |  VUB |
0 | C17 H21 N3 O4 | InChI=1S/C17H21N3O4/c1-10 (2)7-13(18)16-19-14(17(24 )20(16)9-15(22)23)8-11-3- 5-12(21)6-4-11/h3-6,10,18 ,21,24H,7-9H2,1-2H3,(H,22 ,23)/b18-13-; OCWUNMVDAKROFH-AQTBWJFISA-N |
[H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2c cc(cc2)O; CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c (O)n1CC(O)=O; CC(C)CC(=N)c1nc(c(n1CC(=O) O)O)Cc2ccc(cc2)O |
2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid |
| 45094 |  VUC CHEMBL852 DB01042 ZINC000000001673 |
1 | C13 H18 Cl2 N2 O2 | InChI=1S/C13H18Cl2N2O2/c1 4-5-7-17(8-6-15)11-3-1-10 (2-4-11)9-12(16)13(18)19/ h1-4,12H,5-9,16H2,(H,18,1 9)/t12-/m0/s1; SGDBTWWWUNNDEQ-LBPRGKRZSA-N |
N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O; N[C @@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O; c1cc (ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl; c1cc( ccc1CC(C(=O)O)N)N(CCCl)CCCl |
melphalan; (2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid |
| 45095 |  VUD CHEMBL4650304 DB18122 |
2 | C19 H16 F N5 O2 | InChI=1S/C19H16FN5O2/c1-1 1(18-15(5-6-17(26)24-18)2 5-8-2-7-22-25)27-16-10-12 -9-13(20)3-4-14(12)23-19( 16)21/h2-11H,1H3,(H2,21,2 3)(H,24,26)/t11-/m0/s1; CLEFVPILGAPOTG-NSHDSACASA-N |
CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4 nc3N)F; C[C@@H](C1=C(C=CC(=O)N1)n2cccn2) Oc3cc4cc(ccc4nc3N)F; C3(=C(C(Oc2c(nc1c(c c(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4; C[CH] (Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4c ccn4; C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C= CC(=O)N3)n4cccn4 |
6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one |
| 45096 |  VUE ZINC000004521320 |
1 | C8 H9 Cl N2 O3 | InChI=1S/C8H9ClN2O3/c9-6- 1-2-7(10-3-4-12)8(5-6)11( 13)14/h1-2,5,10,12H,3-4H2; LGGKGPQFSCBUOR-UHFFFAOYSA-N |
c1cc(c(cc1Cl)N(=O)=O)NCCO; OCCNc1ccc(Cl) cc1[N](=O)=O; Clc1cc(c(NCCO)cc1)N(=O)=O |
2-(4-chloro-2-nitroanilino)ethan-1-ol |
| 45097 |  VUF CHEMBL5429394 |
2 | C28 H35 Cl N6 O | InChI=1S/C28H35ClN6O/c1-2 0(36)34-15-17-35(18-16-34 )23-9-10-24-25(19-23)32-2 7(33-26(24)31-14-13-30)28 (11-3-2-4-12-28)21-5-7-22 (29)8-6-21/h5-10,19H,2-4, 11-18,30H2,1H3,(H,31,32,3 3); GGEKTDCCHNVLNE-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4 (CCCCC4)c5ccc(cc5)Cl; CC(=O)N1CCN(CC1)c2 ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)c c5 |
1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone |
| 45098 |  VUG CHEMBL4435596 |
5 | C22 H29 N3 | InChI=1S/C22H29N3/c1-18-4 -2-5-20(16-18)19-7-9-21(1 0-8-19)24-12-14-25(15-13- 24)22-6-3-11-23-17-22/h2- 6,11,16-17,19,21H,7-10,12 -15H2,1H3/t19-,21+; QANXJBIOBLNORO-TYKWCNGQSA-N |
Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c 4cccnc4; Cc1cccc(c1)C2CCC(CC2)N3CCN(CC3) c4cccnc4; Cc1cccc(c1)[CH]2CC[CH](CC2)N3C CN(CC3)c4cccnc4; c4cc(N1CCN(CC1)C3CCC(c2 cccc(C)c2)CC3)cnc4 |
1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine |
| 45099 |  VUI ZINC000042389486 |
1 | C9 H10 Br N O4 | InChI=1S/C9H10BrNO4/c1-14 -4-5-15-9-3-2-7(10)6-8(9) 11(12)13/h2-3,6H,4-5H2,1H 3; JDMAYXLFPMODFC-UHFFFAOYSA-N |
COCCOc1ccc(cc1N(=O)=O)Br; Brc1cc(c(OCCOC )cc1)N(=O)=O; COCCOc1ccc(Br)cc1[N](=O)=O |
4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene |
| 45100 |  VUJ |
3 | C23 H29 N3 O | InChI=1S/C23H29N3O/c1-18- 3-2-4-21(15-18)20-6-8-22( 9-7-20)26-13-11-25(12-14- 26)17-19-5-10-23(27)24-16 -19/h2-6,8,10,15-16,20,22 H,7,9,11-14,17H2,1H3,(H,2 4,27)/t20-,22+/m0/s1; FHCQTFCSGMYNPX-RBBKRZOGSA-N |
C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C= CC(NC=4)=O; Cc1cccc(c1)C2CCC(C=C2)N3CCN( CC3)CC4=CNC(=O)C=C4; Cc1cccc(c1)[C@@H]2C C[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4; Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC 4=CNC(=O)C=C4 |
5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one |
| 45101 |  VUK |
1 | C46 H58 N2 O12 | InChI=1S/C46H58N2O12/c1-8 -10-11-12-16-21-36(51)57- 40-38-37(29(4)39(40)58-42 (52)28(3)9-2)41-46(55,45( 7,54)43(53)59-41)34(27-44 (38,6)60-30(5)49)56-35(50 )22-17-18-31-23-25-33(26- 24-31)48-47-32-19-14-13-1 5-20-32/h9,13-15,19-20,23 -26,34,38-41,54-55H,8,10- 12,16-18,21-22,27H2,1-7H3 /b28-9-,48-47+/t34-,38+,3 9-,40-,41-,44-,45+,46+/m0 /s1; NGXFGRHJQLJRQJ-RCNCXLEOSA-N |
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C /C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O )[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C CCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O)O [CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O) [C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH ]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C; CC CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3 C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(cc4)N=N c5ccccc5)(C(C(=O)O3)(C)O)O; CCCCCCCC(=O) O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/ C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC (=O)CCCc4ccc(cc4)/N=N/c5ccccc5)([C@](C(= O)O3)(C)O)O |
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate; photoswitch-thapsigargin derivative AzTG-4 |
| 45102 |  VUL CHEMBL4800285 |
6 | C20 H32 N6 O7 S | InChI=1S/C20H32N6O7S/c1-2 -3-4-5-6-7-8-9-14(27)25-3 4(30,31)32-10-13-16(28)17 (29)20(33-13)26-12-24-15- 18(21)22-11-23-19(15)26/h 11-13,16-17,20,28-29H,2-1 0H2,1H3,(H,25,27)(H2,21,2 2,23)/t13-,16-,17-,20-/m1 /s1; WHJSYVVAGQVYEC-AEVYOOLXSA-N |
CCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([ C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CCCCC CCCCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H ](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCCCC C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH ]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC(=O)NS(= O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-decanoylsulfamate |
| 45103 |  VUM CHEMBL4777551 |
6 | C23 H28 F3 N3 O2 | InChI=1S/C23H28F3N3O2/c24 -23(25,26)19-3-1-2-18(14- 19)22(31)8-6-20(7-9-22)29 -12-10-28(11-13-29)16-17- 4-5-21(30)27-15-17/h1-5,1 4-15,20,31H,6-13,16H2,(H, 27,30)/t20-,22-; HGNRFWCPFKHVCH-AQYVVDRMSA-N |
O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C= C3)c4cccc(c4)C(F)(F)F; c1cc(cc(c1)C(F)(F )F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4) O; C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc (ccc3)C(F)(F)F)CC4)=O; O[C@]1(CC[C@@H](C C1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C (F)(F)F |
5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
| 45104 |  VUN ZINC000003491483 |
1 | C11 H14 O3 | InChI=1S/C11H14O3/c1-8(2) 14-7-9-3-5-10(6-4-9)11(12 )13/h3-6,8H,7H2,1-2H3,(H, 12,13); CDUSEBOKXBZUSG-UHFFFAOYSA-N |
O=C(O)c1ccc(COC(C)C)cc1; CC(C)OCc1ccc(cc 1)C(=O)O; CC(C)OCc1ccc(cc1)C(O)=O |
4-{[(propan-2-yl)oxy]methyl}benzoic acid |
| 45105 |  VUO CHEMBL442687 DB13343 ZINC000000002181 |
1 | C7 H4 O3 S | InChI=1S/C7H4O3S/c8-4-1-2 -6-5(3-4)10-7(9)11-6/h1-3 ,8H; SLYPOVJCSQHITR-UHFFFAOYSA-N |
Oc1ccc2SC(=O)Oc2c1; c1cc2c(cc1O)OC(=O)S2 | 6-oxidanyl-1,3-benzoxathiol-2-one |
| 45106 |  VUP ZINC000095921243 |
1 | C11 H12 N6 O | InChI=1S/C11H12N6O/c1-3-1 7-8-4-6(2)13-5-7(8)14-11( 17)9-10(12)16-18-15-9/h4- 5H,3H2,1-2H3,(H2,12,16); QHFQFSACHXZZDN-UHFFFAOYSA-N |
CCn1c2cc(ncc2nc1c3c(non3)N)C; n1onc(N)c1 c2nc3c(n2CC)cc(nc3)C; CCn1c2cc(C)ncc2nc1 c3nonc3N |
4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
| 45107 |  VUR ZINC000221860752 |
4 | C7 H15 N3 O2 S | InChI=1S/C7H15N3O2S/c8-5( 7(11)12)2-1-3-10-6(9)4-13 /h5,13H,1-4,8H2,(H2,9,10) (H,11,12)/t5-/m0/s1; ROQCTZSRBCTHGN-YFKPBYRVSA-N |
N[C@@H](CCCNC(=N)CS)C(O)=O; [H]/N=C(\CS) /NCCC[C@@H](C(=O)O)N; N[CH](CCCNC(=N)CS) C(O)=O; O=C(O)C(N)CCCNC(=[N@H])CS; C(CC( C(=O)O)N)CNC(=N)CS |
(S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID |
| 45108 |  VUS |
6 | C10 H20 B N2 O5 | InChI=1S/C10H20BN2O5/c14- 9(15)8-10(2-1-4-11(16,17) 18)3-5-12-7(10)6-13-8/h7- 8,12-13,16-18H,1-6H2,(H,1 4,15)/q-1/t7-,8+,10-/m0/s 1; GRYGPEAWAXQHBS-XKSSXDPKSA-N |
O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O; OC(=O) [CH]1NC[CH]2NCC[C]12CCC[B-](O)(O)O; OC(= O)[C@H]1NC[C@@H]2NCC[C@]12CCC[B-](O)(O)O ; [B-](CCC[C@]12CCN[C@H]1CN[C@@H]2C(=O)O )(O)(O)O; [B-](CCCC12CCNC1CNC2C(=O)O)(O) (O)O |
3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| 45109 |  VUT CHEMBL1448 DB06803 ZINC000003874496 |
0 | C13 H8 Cl2 N2 O4 | InChI=1S/C13H8Cl2N2O4/c14 -7-1-4-12(18)9(5-7)13(19) 16-11-3-2-8(17(20)21)6-10 (11)15/h1-6,18H,(H,16,19); RJMUSRYZPJIFPJ-UHFFFAOYSA-N |
Clc1cc(ccc1NC(=O)c1cc(Cl)ccc1O)[N+]([O-] )=O; c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2c c(ccc2O)Cl; Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2 Cl)[N+]([O-])=O |
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide; Niclosamide |
| 45110 |  VUU ZINC000052041332 |
1 | C10 H15 N3 S | InChI=1S/C10H15N3S/c11-10 (13-8-3-4-8)12-6-5-9-2-1- 7-14-9/h1-2,7-8H,3-6H2,(H 3,11,12,13); SWJOFACUYCRNRC-UHFFFAOYSA-N |
N=C(NCCc1cccs1)NC1CC1; N=C(NCCc1sccc1)NC 2CC2; [H]/N=C(\NCCc1cccs1)/NC2CC2; c1cc( sc1)CCNC(=N)NC2CC2 |
N-cyclopropyl-N'-[2-(thiophen-2-yl)ethyl]guanidine |
| 45111 |  VUV |
6 | C8 H17 B N O5 | InChI=1S/C8H17BNO5/c11-8( 12)7-6(3-5-10-7)2-1-4-9(1 3,14)15/h6-7,10,13-15H,1- 5H2,(H,11,12)/q-1/t6-,7+/ m1/s1; SKGPQQUJOITTRF-RQJHMYQMSA-N |
[B-](CCCC1CCNC1C(=O)O)(O)(O)O; OC(=O)[C@ H]1NCC[C@H]1CCC[B-](O)(O)O; [B-](CCC[C@@ H]1CCN[C@@H]1C(=O)O)(O)(O)O; O=C(O)C1NCC C1CCC[B-](O)(O)O; OC(=O)[CH]1NCC[CH]1CCC [B-](O)(O)O |
3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| 45112 |  VUY |
6 | C9 H17 B N O5 S | InChI=1S/C9H17BNO5S/c12-8 (13)7-9(2-1-3-10(14,15)16 )5-17-6(9)4-11-7/h6-7,11, 14-16H,1-5H2,(H,12,13)/q- 1/t6-,7+,9-/m0/s1; UPRXFJNZWUYSLX-OOZYFLPDSA-N |
[B-](CCCC12CSC1CNC2C(=O)O)(O)(O)O; [B-]( CCC[C@]12CS[C@H]1CN[C@@H]2C(=O)O)(O)(O)O ; OC(=O)[CH]1NC[CH]2SC[C]12CCC[B-](O)(O) O; O=C(O)C1NCC2SCC12CCC[B-](O)(O)O; OC(= O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O |
3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| 45113 |  VUZ CHEMBL5570405 |
1 | C22 H20 Cl N7 O | InChI=1S/C22H20ClN7O/c1-3 -20(31)25-15-6-5-7-16(11- 15)26-21-18-10-14(23)8-9- 19(18)28-22(29-21)27-17-1 2-24-30(4-2)13-17/h3,5-13 H,1,4H2,2H3,(H,25,31)(H2, 26,27,28,29); FCHNDUSRWAGJES-UHFFFAOYSA-N |
CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4) NC(=O)C=C)Cl; CCn1cc(Nc2nc(Nc3cccc(NC(=O )C=C)c3)c4cc(Cl)ccc4n2)cn1 |
~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide |
| 45114 |  VV0 ZINC000019092997 |
4 | C11 H16 N2 O | InChI=1S/C11H16N2O/c1-7(2 )13-11(14)9-4-5-10(12)8(3 )6-9/h4-7H,12H2,1-3H3,(H, 13,14); RXNCBCWEWIPAST-UHFFFAOYSA-N |
CC(C)NC(=O)c1ccc(N)c(C)c1; Cc1cc(ccc1N)C (=O)NC(C)C |
4-amino-3-methyl-N-(propan-2-yl)benzamide |
| 45115 |  VV1 |
6 | C9 H18 B N2 O5 | InChI=1S/C9H18BN2O5/c13-8 (14)7-9(2-1-3-10(15,16)17 )5-12-6(9)4-11-7/h6-7,11- 12,15-17H,1-5H2,(H,13,14) /q-1/t6-,7+,9-/m0/s1; BCFOBXHGEQBWQU-OOZYFLPDSA-N |
O=C(O)C1NCC2NCC12CCC[B-](O)(O)O; [B-](CC C[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O; OC(=O)[CH]1NC[CH]2NC[C]12CCC[B-](O)(O)O; [B-](CCCC12CNC1CNC2C(=O)O)(O)(O)O; OC(= O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O |
3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| 45116 |  VV2 |
1 | Fe4 S3 | InChI=1S/4Fe.3S; QQACTBFBZNWJMV-UHFFFAOYSA-N |
[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4; S1[Fe ][S]2([Fe]1)[Fe]S[Fe]2 |
Fe-S cluster |
| 45117 |  VV3 |
2 | C30 H31 F N4 O4 | InChI=1S/C30H31FN4O4/c1-1 9-11-22(31)5-6-25(19)26-1 4-21(18-35-8-7-33(2)30(35 )32)15-27-28(26)39-10-9-3 4(29(27)36)17-20-12-23(37 -3)16-24(13-20)38-4/h5-8, 11-16,32H,9-10,17-18H2,1- 4H3/b32-30+; KLFBZLMEAVVEOS-NHQGMKOOSA-N |
CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C (=O)c3c2)c2ccc(F)cc2C)C1=N; [H]/N=C/1\N( C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c 4)OC)OC)c5ccc(cc5C)F)C; COc1cc(CN2CCOc3c (cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O) cc(OC)c1; Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O) Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F |
(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one |
| 45118 |  VV4 |
6 | C10 H20 B N2 O5 | InChI=1S/C10H20BN2O5/c14- 9(15)10-3-5-12-8(6-13-10) 7(10)2-1-4-11(16,17)18/h7 -8,12-13,16-18H,1-6H2,(H, 14,15)/q-1/t7-,8+,10+/m1/ s1; LAVGLMPTAZJTQK-WEDXCCLWSA-N |
O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O; OC(= O)[C]12CCN[CH](CN1)[CH]2CCC[B-](O)(O)O; [B-](CCCC1C2CNC1(CCN2)C(=O)O)(O)(O)O; [B -](CCC[C@@H]1[C@@H]2CN[C@]1(CCN2)C(=O)O) (O)(O)O; OC(=O)[C@@]12CCN[C@@H](CN1)[C@H ]2CCC[B-](O)(O)O |
3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| 45119 |  VV5 CHEMBL4929846 ZINC000013010505 |
1 | C12 H12 N2 O S | InChI=1S/C12H12N2OS/c15-1 2(10-3-1-6-13-9-10)14-7-5 -11-4-2-8-16-11/h1-4,6,8- 9H,5,7H2,(H,14,15); VMWNPRLDFTXJRJ-UHFFFAOYSA-N |
c1cc(cnc1)C(=O)NCCc2cccs2; O=C(NCCc1cccs 1)c1cccnc1; O=C(NCCc1sccc1)c2cccnc2 |
N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide |
| 45120 |  VV6 |
1 | H12 O17 V6 | InChI=1S/12H2O.5O.6V/h12* 1H2;;;;;;;;;;;/q;;;;;;;;; ;;;;;;;;;+1;2*+2;+3;+4/p- 12; JXGHONBPQWTYGF-UHFFFAOYSA-B |
O[V](O[V](=O)[V](O)(O)O[V](O)(O)O[V](O)( O)O)O[V](O)(O)(O)O; O[V](O)O[V](O)(O)O[V ](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O |
[[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium |
| 45121 |  VV7 |
1 | C69 H77 N20 O39 | InChI=1S/C69H100N20O39/c9 0-10-27-1-28(60(115)70-68 (24-121-41-9-89(83-77-41) 67-59(114)53(108)47(102)4 0(16-96)128-67,22-117-17- 30-4-84(78-72-30)62-54(10 9)48(103)42(97)35(11-91)1 23-62)23-118-18-31-5-85(7 9-73-31)63-55(110)49(104) 43(98)36(12-92)124-63)3-2 9(2-27)61(116)71-69(122-2 1-34-8-88(82-76-34)66-58( 113)52(107)46(101)39(15-9 5)127-66,25-119-19-32-6-8 6(80-74-32)64-56(111)50(1 05)44(99)37(13-93)125-64) 26-120-20-33-7-87(81-75-3 3)65-57(112)51(106)45(100 )38(14-94)126-65/h1-9,35- 40,42-59,62-67,90-114H,10 -26H2,(H,70,115)(H,71,116 )/t35-,36+,37-,38?,39+,40 ?,42-,43-,44-,45?,46-,47? ,48+,49?,50+,51?,52?,53?, 54-,55?,56-,57?,58?,59?,6 2-,63+,64-,65?,66+,67?,68 +,69+/m0/s1; UIPCUAWHWTZJAS-NIRXFCQJSA-N |
[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n 2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO )[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5) [C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6 O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn (nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C] 9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO )[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn %12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[ C@@H]%13O)nn2; c1c(cc(cc1C(=O)NC(COCc2cn (nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4) C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[ C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(= O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)( COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O ])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO )O)O)O)CO; c1c(cc(cc1C(=O)N[C@@](COCc2cn (nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3 )CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([ C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H ]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8c n(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O 9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H]( [C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([ C]([C]([C](O1)[C][O])[O])[O])[O])CO; [O] [C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc (OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O) [CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO )[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c 7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O]) [C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10 )[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O) OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[C H](O)[CH]%13O)nn2 |
DENDRON-D3 |
| 45122 |  VV8 |
3 | C16 H23 F3 N2 O4 S2 | InChI=1S/C16H23F3N2O4S2/c 1-2-26(22,23)16-12(18)11( 17)15(27(20,24)25)13(19)1 4(16)21-10-8-6-4-3-5-7-9- 10/h10,21H,2-9H2,1H3,(H2, 20,24,25); JATZJQNOFRECGS-UHFFFAOYSA-N |
CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F) NC2CCCCCCC2; CC[S](=O)(=O)c1c(F)c(F)c(c( F)c1NC2CCCCCCC2)[S](N)(=O)=O |
3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide |
| 45123 |  VV9 ZINC000001085744 |
2 | C16 H15 Br Cl N O3 S2 | InChI=1S/C16H15BrClNO3S2/ c1-22-15-7-2-11(10-14(15) 17)16-19(8-9-23-16)24(20, 21)13-5-3-12(18)4-6-13/h2 -7,10,16H,8-9H2,1H3/t16-/ m0/s1; PNGJPVDGZNPZHY-INIZCTEOSA-N |
COc1ccc(cc1Br)C2N(CCS2)S(=O)(=O)c3ccc(cc 3)Cl; COc1ccc(cc1Br)[C@H]2N(CCS2)S(=O)(= O)c3ccc(cc3)Cl; COc1ccc(cc1Br)[C@@H]2SCC N2[S](=O)(=O)c3ccc(Cl)cc3; COc1ccc(cc1Br )[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3 |
(2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine; BMS-986122 |
| 45124 |  VVA ZINC000584905742 |
5 | C21 H44 N O6 P | InChI=1S/C21H44NO6P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-21(23)26-19-20- 28-29(24,25)27-18-17-22/h 2-20,22H2,1H3,(H,24,25); KBKQEKNZSDBGFI-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCC(=O)OCCO[P](O)(=O)OCCN; O=P(OCCN)(O)OCCOC(CCCCCCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCCN |
2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate |
| 45125 |  VVB |
6 | H2 O2 V | InChI=1S/2H2O.V/h2*1H2;/q ;;+2/p-2; UVEFAEMXFFXFKB-UHFFFAOYSA-L |
O[V]O | bis(oxidanyl)vanadium |
| 45126 |  VVC CHEMBL322215 ZINC000003993852 |
4 | C11 H13 N3 O4 | InChI=1S/C11H13N3O4/c1-2- 11(6-15)7(16)5-9(18-11)14 -4-3-8(12)13-10(14)17/h1, 3-4,7,9,15-16H,5-6H2,(H2, 12,13,17)/t7-,9+,11+/m0/s 1; MSPJPGIGNWYLAC-JVUFJMBOSA-N |
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO )(O2)C#C; C#C[C@]1([C@H](C[C@@H](O1)N2C= CC(=NC2=O)N)O)CO; NC1=NC(=O)N(C=C1)[CH]2 C[CH](O)[C](CO)(O2)C#C; C#CC1(C(CC(O1)N2 C=CC(=NC2=O)N)O)CO |
4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one |
| 45127 |  VVD ZINC000037500397 |
2 | C9 H8 F N O3 | InChI=1S/C9H8FNO3/c1-5(12 )11-6-2-3-8(10)7(4-6)9(13 )14/h2-4H,1H3,(H,11,12)(H ,13,14); HGFZDZZEWWPKIB-UHFFFAOYSA-N |
CC(=O)Nc1ccc(c(c1)C(=O)O)F; CC(=O)Nc1ccc (F)c(c1)C(O)=O; N(c1ccc(F)c(c1)C(=O)O)C( C)=O |
5-(acetylamino)-2-fluorobenzoic acid |
| 45128 |  VVE |
3 | C25 H19 Cl2 N3 O4 | InChI=1S/C25H19Cl2N3O4/c1 -2-24(31)30-21-6-4-3-5-20 (21)29(25(30)32)9-10-33-2 3-14-17(26)7-8-22(23)34-1 9-12-16(15-28)11-18(27)13 -19/h3-8,11-14H,2,9-10H2, 1H3; LGSPOOOHYUJKNO-UHFFFAOYSA-N |
CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4c c(cc(c4)Cl)C#N)Cl; CCC(=O)N1C(=O)N(CCOc2 cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14; N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccc cc2N(C(=O)CC)C1=O |
3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile |
| 45129 |  VVF CHEMBL1966471 ZINC000000136796 |
1 | C10 H7 F3 N2 O | InChI=1S/C10H7F3N2O/c11-1 0(12,13)7-2-1-3-8(6-7)15- 9(16)4-5-14/h1-3,6H,4H2,( H,15,16); HYPXSLNQQNLJDY-UHFFFAOYSA-N |
O=C(Nc1cc(ccc1)C(F)(F)F)CC#N; c1cc(cc(c1 )NC(=O)CC#N)C(F)(F)F; FC(F)(F)c1cccc(NC( =O)CC#N)c1 |
2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide |
| 45130 |  VVG CHEMBL4539250 ZINC000006048796 |
7 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c1-2- 13(11,12)10-8-6-4-3-5-7(8 )9/h3-6,10H,2H2,1H3; MRTGYFRQZQCITC-UHFFFAOYSA-N |
CC[S](=O)(=O)Nc1ccccc1F; CCS(=O)(=O)Nc1c cccc1F; N(c1ccccc1F)S(CC)(=O)=O |
N-(2-fluorophenyl)ethanesulfonamide |
| 45131 |  VVH CHEMBL5612053 |
2 | C32 H29 F2 N3 O5 | InChI=1S/C32H29F2N3O5/c33 -32(34)31-25(2-1-3-27(31) 23-5-7-28-30(13-23)40-11- 10-39-28)20-41-26-6-4-24( 18-36-8-9-38)29(14-26)42- 19-22-12-21(15-35)16-37-1 7-22/h1-7,12-14,16-17,32, 36,38H,8-11,18-20H2; YNAHCBRGGPSNDZ-UHFFFAOYSA-N |
OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F )F)cc1OCc5cncc(c5)C#N; c1cc(c(c(c1)c2ccc 3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cn c5)C#N)CNCCO |
5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile |
| 45132 |  VVI |
1 | C21 H17 Br Cl2 N6 O4 | InChI=1S/C21H17BrCl2N6O4/ c1-10(19-13(23)7-26-8-14( 19)24)34-16-4-18(27-6-11( 16)5-25)29-21(32)30-20-17 (33-2)3-12(22)15(9-31)28- 20/h3-4,6-8,10,31H,9H2,1- 2H3,(H2,27,28,29,30,32)/t 10-/m1/s1; QPFZVILXPYACRC-SNVBAGLBSA-N |
CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc 3c(cc(c(n3)CO)Br)OC; COc1cc(Br)c(CO)nc1N C(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2) C#N; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N )NC(=O)Nc3c(cc(c(n3)CO)Br)OC; COc1cc(Br) c(CO)nc1NC(=O)Nc2cc(O[C@H](C)c3c(Cl)cncc 3Cl)c(cn2)C#N |
1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea |
| 45133 |  VVJ ZINC000065576535 |
3 | C9 H19 N O2 S | InChI=1S/C9H19NO2S/c1-10( 13(2,11)12)9-7-5-3-4-6-8- 9/h9H,3-8H2,1-2H3; UXPPTRFZLSZETL-UHFFFAOYSA-N |
CN(C1CCCCCC1)S(=O)(=O)C; CN(C1CCCCCC1)[S ](C)(=O)=O; N(S(=O)(=O)C)(C1CCCCCC1)C |
N-cycloheptyl-N-methylmethanesulfonamide |
| 45134 |  VVK ZINC000004244812 |
1 | C11 H15 N O3 | InChI=1S/C11H15NO3/c1-11( 2,10(13)14)12-8-6-4-5-7-9 (8)15-3/h4-7,12H,1-3H3,(H ,13,14); UZHWAXFPZBAHMZ-UHFFFAOYSA-N |
COc1ccccc1NC(C)(C)C(=O)O; COc1ccccc1NC(C )(C)C(O)=O; CC(C)(C(=O)O)Nc1ccccc1OC |
N-(2-methoxyphenyl)-2-methyl-L-alanine |
| 45135 |  VVL CHEMBL1968132 ZINC000006575289 |
1 | C10 H9 N3 S2 | InChI=1S/C10H9N3S2/c14-9- 8(12-13-10(15)11-9)6-7-4- 2-1-3-5-7/h1-5H,6H2,(H2,1 1,13,14,15); LJIJCOCWWHDFLK-UHFFFAOYSA-N |
c1ccc(cc1)CC2=NNC(=S)NC2=S; S=C1NN=C(Cc2 ccccc2)C(=S)N1; S=C1NC(=S)C(Cc2ccccc2)=N N1 |
6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione |
| 45136 |  VVM CHEMBL359839 DB19755 ZINC000000141883 |
1 | C12 H12 N2 O2 S | InChI=1S/C12H12N2O2S/c13- 10-6-8-12(9-7-10)17(15,16 )14-11-4-2-1-3-5-11/h1-9, 14H,13H2; YBUXKQSCKVQATK-UHFFFAOYSA-N |
c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N; Nc1ccc( cc1)S(=O)(=O)Nc2ccccc2; Nc1ccc(cc1)[S](= O)(=O)Nc2ccccc2 |
4-amino-N-phenylbenzene-1-sulfonamide |
| 45137 |  VVN |
1 | C21 H21 N3 O3 | InChI=1S/C21H21N3O3/c1-3- 21(25)23(2)11-12-26-19-7- 4-5-8-20(19)27-18-9-6-10- 24-15-16(14-22)13-17(18)2 4/h4-10,13,15H,3,11-12H2, 1-2H3; ONGVXJRZAFCJEX-UHFFFAOYSA-N |
CCC(=O)N(C)CCOc1ccccc1Oc2cccn3c2cc(c3)C# N; CCC(=O)N(C)CCOc1ccccc1Oc2cccn3cc(cc23 )C#N; CCC(=O)N(C)CCOc1ccccc1Oc1cccn2cc(c c12)C#N |
N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide |
| 45138 |  VVO |
50 | O V | InChI=1S/O.V/q;+2; MHHDXUNFNAZUGB-UHFFFAOYSA-N |
O=[V+2]; O=[V++] | oxovanadium(2+) |
| 45139 |  VVP CHEMBL2018155 ZINC000000407091 |
8 | C9 H9 N O | InChI=1S/C9H9NO/c1-11-9-4 -2-3-8-7(9)5-6-10-8/h2-6, 10H,1H3; LUNOXNMCFPFPMO-UHFFFAOYSA-N |
COc1cccc2c1cc[nH]2; COc1cccc2[nH]ccc12; n1ccc2c1cccc2OC |
4-methoxy-1H-indole |
| 45140 |  VVQ CHEMBL3330104 ZINC000098209541 |
1 | C16 H14 Cl N5 O | InChI=1S/C16H14ClN5O/c1-8 -2-3-9(17)6-10(8)14-11(15 (18)23)7-13(21-14)12-4-5- 20-16(19)22-12/h2-7,21H,1 H3,(H2,18,23)(H2,19,20,22 ); DQDASFFHMDSYAZ-UHFFFAOYSA-N |
Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N) n3; Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C (=O)N)Cl; Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n 2)C(=O)N)c3)C |
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide |
| 45141 |  VVR ZINC000000080797 |
1 | C9 H10 O3 | InChI=1S/C9H10O3/c10-9(11 )6-7-12-8-4-2-1-3-5-8/h1- 5H,6-7H2,(H,10,11); BUSOTUQRURCMCM-UHFFFAOYSA-N |
OC(=O)CCOc1ccccc1; c1ccc(cc1)OCCC(=O)O; O=C(O)CCOc1ccccc1 |
3-phenoxypropanoic acid |
| 45142 |  VVS CHEMBL4208002 ZINC000210526771 |
1 | C22 H30 N4 O | InChI=1S/C22H30N4O/c1-21( 2,3)14-22(4,5)19-10-17(12 -25-8-6-23-15-25)20(27)18 (11-19)13-26-9-7-24-16-26 /h6-11,15-16,27H,12-14H2, 1-5H3; PCIJWPBOCDNTJF-UHFFFAOYSA-N |
CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)C n3ccnc3; n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C) CC(C)(C)C)Cn3ccnc3; CC(C)(C)CC(C)(C)c1cc (Cn2ccnc2)c(O)c(Cn3ccnc3)c1 |
2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol |
| 45143 |  VVT CHEMBL4646517 ZINC000095909138 |
1 | C15 H10 Cl N3 | InChI=1S/C15H10ClN3/c16-1 4-10-13(11-6-8-17-9-7-11) 15(19-18-14)12-4-2-1-3-5- 12/h1-10H; FHQYQYMBRPYWIY-UHFFFAOYSA-N |
c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3; Clc2cc (c1ccncc1)c(nn2)c3ccccc3; Clc1cc(c2ccncc 2)c(nn1)c3ccccc3 |
6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine |
| 45144 |  VVU |
5 | C8 H16 O8 Rh2 | InChI=1S/4C2H4O2.2Rh/c4*1 -2(3)4;;/h4*2H,1H3;;/q4*- 2;2*+6; XPFNQDMGXDTTDF-UHFFFAOYSA-N |
CC1O[Rh+2]234OC(O[Rh+2]2(O1)(OC(O3)C)OC( O4)C)C; C[CH]1O[Rh++]234O[CH](C)O[Rh++]2 (O1)(O[CH](C)O3)O[CH](C)O4; C[C@H]1O[Rh+ +]234O[C@H](C)O[Rh++]2(O1)(O[C@H](C)O3)O [C@@H](C)O4 |
dirhodium (II) tetraacetate; Rhodium(II) acetate |
| 45145 |  VVV CHEMBL493181 ZINC000040957356 |
4 | C13 H15 N O4 | InChI=1S/C13H15NO4/c1-7-5 -10(15)14-12-8(16-2)6-9(1 7-3)13(18-4)11(7)12/h5-6H ,1-4H3,(H,14,15); YRUICGVVPDTGCH-UHFFFAOYSA-N |
CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC; COc1cc(O C)c(OC)c2C(=CC(=O)Nc12)C; O=C2C=C(c1c(OC )c(OC)cc(OC)c1N2)C |
5,6,8-trimethoxy-4-methylquinolin-2(1H)-one |
| 45146 |  VVW CHEMBL5574272 |
3 | C32 H35 Cl2 N9 O6 | InChI=1S/C32H35Cl2N9O6/c1 -20(30-23(33)15-36-16-24( 30)34)49-26-12-28(37-14-2 2(26)13-35)39-32(46)40-31 -27(48-10-7-42-5-8-47-9-6 -42)11-21(25(19-44)38-31) 17-43-4-3-41(2)18-29(43)4 5/h11-12,14-16,19-20H,3-1 0,17-18H2,1-2H3,(H2,37,38 ,39,40,46)/t20-/m1/s1; AEFSLXKVONEDJJ-HXUWFJFHSA-N |
CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc 3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC 5; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)N C(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCC N5CCOCC5; C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O) c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N) c5c(Cl)cncc5Cl; C[CH](Oc1cc(NC(=O)Nc2nc( C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1 C#N)c5c(Cl)cncc5Cl |
1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea |
| 45147 |  VVX CHEMBL2216859 DB16253 ZINC000095564436 |
1 | C26 H28 N6 O | InChI=1S/C26H28N6O/c1-17( 2)32-10-8-31(9-11-32)16-1 9-14-28-26(33-19)22-12-18 (13-25-23(22)15-29-30-25) 20-4-3-5-24-21(20)6-7-27- 24/h3-7,12-15,17,27H,8-11 ,16H2,1-2H3,(H,29,30); MCIDWGZGWVSZMK-UHFFFAOYSA-N |
CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc 34)c5cccc6[nH]ccc56; CC(C)N1CCN(CC1)Cc2c nc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6 |
6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole |
| 45148 |  VVY CHEMBL1351238 ZINC000000493235 |
2 | C12 H15 N O2 | InChI=1S/C12H15NO2/c14-12 (13-8-4-5-9-13)10-15-11-6 -2-1-3-7-11/h1-3,6-7H,4-5 ,8-10H2; FYNNGWZCHCSIQA-UHFFFAOYSA-N |
c1ccc(cc1)OCC(=O)N2CCCC2; O=C(COc1ccccc1 )N2CCCC2; N1(CCCC1)C(=O)COc2ccccc2 |
2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one |
| 45149 |  VW0 |
1 | C11 H20 N O11 P | InChI=1S/C11H20NO11P/c1-4 (10(15)16)22-9-7(12-5(2)1 3)11(17)23-6(8(9)14)3-21- 24(18,19)20/h4,6-9,11,14, 17H,3H2,1-2H3,(H,12,13)(H ,15,16)(H2,18,19,20)/t4-, 6-,7-,8-,9-,11+/m1/s1; NMEMTQKUEVNSPV-MDMHTWEWSA-N |
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O )=O)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O; CC(C (=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O) C; C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O )O[CH](O)[CH]1NC(C)=O)C(O)=O; C[C@H](C(= O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O) COP(=O)(O)O)O)NC(=O)C |
(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid |
| 45150 |  VW1 |
1 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c1-7( 10(12)13)14-9-4-2-8(6-11) 3-5-9/h2-5,7H,1H3,(H2,12, 13); JHIGQTTZYWLCKT-UHFFFAOYSA-N |
CC(C(=O)N)Oc1ccc(cc1)C#N; C[CH](Oc1ccc(c c1)C#N)C(N)=O; C[C@H](Oc1ccc(cc1)C#N)C(N )=O; N#Cc1ccc(OC(C(=O)N)C)cc1; C[C@@H](C (=O)N)Oc1ccc(cc1)C#N |
(2S)-2-(4-cyanophenoxy)propanamide |
| 45151 |  VW2 |
1 | C21 H20 Cl N3 O3 | InChI=1S/C21H20ClN3O3/c1- 3-21(26)24(2)8-9-27-18-6- 4-5-7-19(18)28-20-11-16(2 2)14-25-13-15(12-23)10-17 (20)25/h4-7,10-11,13-14H, 3,8-9H2,1-2H3; OANNJTAOFACLCJ-UHFFFAOYSA-N |
CCC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc1 2)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn 3cc(cc23)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2c c(cn3c2cc(c3)C#N)Cl |
N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide |
| 45152 |  VW3 CHEMBL569423 ZINC000019516393 |
1 | C9 H11 N O3 | InChI=1S/C9H11NO3/c11-9(1 0-12)6-7-13-8-4-2-1-3-5-8 /h1-5,12H,6-7H2,(H,10,11); PTLMVTWTWJSJBJ-UHFFFAOYSA-N |
c1ccc(cc1)OCCC(=O)NO; ONC(=O)CCOc1ccccc1 | N-hydroxy-3-phenoxypropanamide |
| 45153 |  VW4 ZINC000050350615 |
6 | C9 H13 N O2 S | InChI=1S/C9H13NO2S/c1-8(7 -13(10,11)12)9-5-3-2-4-6- 9/h2-6,8H,7H2,1H3,(H2,10, 11,12)/t8-/m1/s1; HXLOQIXEAPZOSG-MRVPVSSYSA-N |
C[C@H](C[S](N)(=O)=O)c1ccccc1; NS(CC(c1c cccc1)C)(=O)=O; CC(CS(=O)(=O)N)c1ccccc1; C[C@H](CS(=O)(=O)N)c1ccccc1; C[CH](C[S] (N)(=O)=O)c1ccccc1 |
(2S)-2-phenylpropane-1-sulfonamide |
| 45154 |  VW5 |
1 | H8 O8 Rh2 | InChI=1S/8H2O.2Rh/h8*1H2; ;/q;;;;;;;;2*+6/p-8; YTPCCBWWPVGKDX-UHFFFAOYSA-F |
O[Rh++](O)(O)(O)[Rh++](O)(O)(O)O; O[Rh+2 ](O)(O)(O)[Rh+2](O)(O)(O)O |
dirhodium (II) oxide |
| 45155 |  VW6 |
6 | C20 H27 F N2 O3 | InChI=1S/C20H27FN2O3/c1-2 2-19-7-4-17(5-8-19)2-3-18 -6-9-20(23-16-18)26-15-14 -25-13-12-24-11-10-21/h4- 9,16,22H,2-3,10-15H2,1H3; MEMFJEKYDDUGHS-UHFFFAOYSA-N |
CNc1ccc(cc1)CCc2ccc(nc2)OCCOCCOCCF; CNc1 ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1 |
4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{N}-methyl-aniline |
| 45156 |  VW7 ZINC000095347520 |
5 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-8-5 -6-11(14-9(2)15)10-4-3-7- 13-12(8)10/h5-6,13H,3-4,7 H2,1-2H3,(H,14,15); RYRDUZSMONMBBE-UHFFFAOYSA-N |
CC(=O)Nc1ccc(C)c2NCCCc12; N(c2ccc(C)c1NC CCc12)C(C)=O; Cc1ccc(c2c1NCCC2)NC(=O)C |
N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide |
| 45157 |  VW8 ZINC000004218352 |
1 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c9-8(1 0-11)6-12-7-4-2-1-3-5-7/h 1-5,11H,6H2,(H2,9,10); BIIYCNCZOGOUJP-UHFFFAOYSA-N |
[H]/N=C(\COc1ccccc1)/NO; N=C(COc1ccccc1) NO; ONC(=N)COc1ccccc1; c1ccc(cc1)OCC(=N) NO |
(1E)-N-hydroxy(phenoxy)ethanimidamide |
| 45158 |  VWA ZINC000006950492 |
3 | C9 H12 F N | InChI=1S/C9H12FN/c1-7(11- 2)8-3-5-9(10)6-4-8/h3-7,1 1H,1-2H3/t7-/m0/s1; YORRIBKELCOOIJ-ZETCQYMHSA-N |
CN[CH](C)c1ccc(F)cc1; CC(c1ccc(cc1)F)NC; N(C)C(c1ccc(cc1)F)C; C[C@@H](c1ccc(cc1) F)NC; CN[C@@H](C)c1ccc(F)cc1 |
(1S)-1-(4-fluorophenyl)-N-methylethan-1-amine |
| 45159 |  VWB CHEMBL5639863 |
1 | C24 H22 N2 O3 | InChI=1S/C24H22N2O3/c25-1 7-18-10-11-20-19(16-18)6- 5-9-21(20)29-23-8-2-1-7-2 2(23)28-15-12-24(27)26-13 -3-4-14-26/h1-2,5-11,16H, 3-4,12-15H2; UTKNCYCOFRHJAD-UHFFFAOYSA-N |
c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc (c4)C#N; O=C(CCOc1ccccc1Oc2cccc3cc(ccc23 )C#N)N4CCCC4; O=C(CCOc1ccccc1Oc1cccc2cc( C#N)ccc21)N1CCCC1 |
5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile |
| 45160 |  VWC ZINC000002565564 |
1 | C11 H16 N2 O2 | InChI=1S/C11H16N2O2/c1-8( 2)7-15-10-5-3-9(4-6-10)11 (14)13-12/h3-6,8H,7,12H2, 1-2H3,(H,13,14); BMAFPTCNYPHNMO-UHFFFAOYSA-N |
NNC(=O)c1ccc(OCC(C)C)cc1; CC(C)COc1ccc(c c1)C(=O)NN |
4-(2-methylpropoxy)benzohydrazide |
| 45161 |  VWD ZINC000000393328 |
2 | C9 H12 O3 S | InChI=1S/C9H12O3S/c1-13(1 1,12)7-9(10)8-5-3-2-4-6-8 /h2-6,9-10H,7H2,1H3/t9-/m 0/s1; FVZQEVNJWREWHU-VIFPVBQESA-N |
C[S](=O)(=O)C[C@H](O)c1ccccc1; CS(=O)(=O )C[C@@H](c1ccccc1)O; C[S](=O)(=O)C[CH](O )c1ccccc1; c1(C(CS(C)(=O)=O)O)ccccc1; CS (=O)(=O)CC(c1ccccc1)O |
(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol |
| 45162 |  VWE ZINC000001926206 |
4 | C7 H5 F O5 S | InChI=1S/C7H5FO5S/c8-6-2- 1-4(14(11,12)13)3-5(6)7(9 )10/h1-3H,(H,9,10)(H,11,1 2,13); DAYQUMDMVVFSIW-UHFFFAOYSA-N |
OC(=O)c1cc(ccc1F)[S](O)(=O)=O; c1cc(c(cc 1S(=O)(=O)O)C(=O)O)F |
2-fluoranyl-5-sulfo-benzoic acid |
| 45163 |  VWF ZINC000002524667 |
1 | C7 H4 N4 | InChI=1S/C7H4N4/c8-4-5-1- 2-6-7(3-5)10-11-9-6/h1-3H ,(H,9,10,11); OEBMOZBCDOBXAN-UHFFFAOYSA-N |
N#Cc1ccc2[nH]nnc2c1; c1cc2c(cc1C#N)nn[nH ]2 |
1H-benzotriazole-5-carbonitrile; 5-cyanobenzotriazole |
| 45164 |  VWG CHEMBL3798481 ZINC000000500969 |
2 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c13-10 (12-14)9-6-5-7-3-1-2-4-8( 7)11-9/h1-6,14H,(H,12,13); RLBGLCXAYWCPDM-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(n2)C(=O)NO; N(O)C(=O)c1cc c2c(n1)cccc2; ONC(=O)c1ccc2ccccc2n1 |
N-hydroxyquinoline-2-carboxamide |
| 45165 |  VWH ZINC000019883457 |
1 | C13 H19 N O2 | InChI=1S/C13H19NO2/c1-16- 12-8-4-5-10(13(12)15)9-14 -11-6-2-3-7-11/h4-5,8,11, 14-15H,2-3,6-7,9H2,1H3; UXZVPHLFAODMJP-UHFFFAOYSA-N |
COc1cccc(c1O)CNC2CCCC2; COc1cccc(CNC2CCC C2)c1O |
2-[(cyclopentylamino)methyl]-6-methoxyphenol |
| 45166 |  VWI ZINC000002584252 |
8 | C6 H5 N O5 S | InChI=1S/C6H5NO5S/c8-7(9) 5-1-3-6(4-2-5)13(10,11)12 /h1-4H,(H,10,11,12); SPXOTSHWBDUUMT-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc(cc1)[N](=O)=O; c1cc(cc c1N(=O)=O)S(=O)(=O)O |
4-nitrobenzenesulfonic acid |
| 45167 |  VWJ ZINC000008701455 |
4 | C10 H13 N3 | InChI=1S/C10H13N3/c1-7(2) 11-10-12-8-5-3-4-6-9(8)13 -10/h3-7H,1-2H3,(H2,11,12 ,13); KRNAPWQWOXYDPY-UHFFFAOYSA-N |
CC(C)Nc1[nH]c2ccccc2n1; N(c1nc2c(n1)cccc 2)C(C)C |
N-(propan-2-yl)-1H-benzimidazol-2-amine |
| 45168 |  VWK CHEMBL5641667 |
1 | C22 H20 N2 O3 | InChI=1S/C22H20N2O3/c1-24 (2)22(25)12-13-26-20-7-3- 4-8-21(20)27-19-9-5-6-17- 14-16(15-23)10-11-18(17)1 9/h3-11,14H,12-13H2,1-2H3; QIORNPOXHBDSPJ-UHFFFAOYSA-N |
CN(C)C(=O)CCOc1ccccc1Oc2cccc3c2ccc(c3)C# N; CN(C)C(=O)CCOc1ccccc1Oc2cccc3cc(ccc23 )C#N; CN(C)C(=O)CCOc1ccccc1Oc1cccc2cc(C# N)ccc21 |
3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide |
| 45169 |  VWL ZINC000019093821 |
1 | C12 H12 N2 O2 | InChI=1S/C12H12N2O2/c1-8- 6-9(7-16-8)12(15)14-11-4- 2-10(13)3-5-11/h2-7H,13H2 ,1H3,(H,14,15); GUTHXYNNQOQQPP-UHFFFAOYSA-N |
Cc1occ(c1)C(=O)Nc2ccc(N)cc2; Cc1cc(co1)C (=O)Nc1ccc(N)cc1; Cc1cc(co1)C(=O)Nc2ccc( cc2)N |
N-(4-aminophenyl)-5-methylfuran-3-carboxamide |
| 45170 |  VWM ZINC000074279613 |
1 | C8 H13 N O4 | InChI=1S/C8H13NO4/c1-6(10 )9-4-2-3-8(13,5-9)7(11)12 /h13H,2-5H2,1H3,(H,11,12) /t8-/m1/s1; CKOGPKPHDCYLTR-MRVPVSSYSA-N |
CC(=O)N1CCC[C@@](O)(C1)C(O)=O; CC(=O)N1C CCC(C1)(C(=O)O)O; CC(=O)N1CCC[C@@](C1)(C (=O)O)O; N1(CCCC(O)(C1)C(=O)O)C(C)=O; CC (=O)N1CCC[C](O)(C1)C(O)=O |
(3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid |
| 45171 |  VWN CHEMBL2064330 ZINC000084727627 |
2 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c1-21 -13-5-3-2-4-12(13)18-15(2 1)10-14-19-16(11-17(23)20 -14)22-6-8-24-9-7-22/h2-5 ,11H,6-10H2,1H3,(H,19,20, 23); XLESLWHDVUIEMT-UHFFFAOYSA-N |
Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4; Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc 14; O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCO CC4 |
2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one |
| 45172 |  VWO CHEMBL3087995 ZINC000001648146 |
1 | C10 H9 N O4 S | InChI=1S/C10H9NO4S/c11-7- 2-1-6-3-8(16(13,14)15)5-1 0(12)9(6)4-7/h1-5,12H,11H 2,(H,13,14,15); HBZVNWNSRNTWPS-UHFFFAOYSA-N |
c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N; Nc1ccc2c c(cc(O)c2c1)[S](O)(=O)=O |
6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid; 7-amino-1-naphthol-3-sulfonic acid |
| 45173 |  VWP |
2 | C29 H40 N8 O4 | InChI=1S/C29H40N8O4/c30-1 5-4-3-12-23(27(40)35-22(2 6(31)39)13-6-16-34-29(32) 33)36-28(41)24-14-7-17-37 (24)25(38)18-20-10-5-9-19 -8-1-2-11-21(19)20/h1-2,5 ,7-11,14,22-24H,3-4,6,12- 13,15-18,30H2,(H2,31,39)( H,35,40)(H,36,41)(H4,32,3 3,34)/t22-,23-,24-/m0/s1; FRFITSHXIRHPKA-HJOGWXRNSA-N |
NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc cc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)= O; [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[ C@H](CCCCN)NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc cc3c2cccc3; c1ccc2c(c1)cccc2CC(=O)N3CC=C C3C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O) N; C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C( =O)NC(C(=O)N)CCCNC(=N)\N)CCCCN)=O; NCCCC [CH](NC(=O)[CH]1C=CCN1C(=O)Cc2cccc3ccccc 23)C(=O)N[CH](CCCNC(N)=N)C(N)=O |
N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide |
| 45174 |  VWR ZINC000008340179 |
1 | C8 H11 N5 S | InChI=1S/C8H11N5S/c1-2-13 -8(10-11-12-13)9-6-7-4-3- 5-14-7/h3-5H,2,6H2,1H3,(H ,9,10,12); BKBWXQIEMQPRQD-UHFFFAOYSA-N |
CCn1nnnc1NCc1cccs1; CCn1nnnc1NCc2sccc2; CCn1c(nnn1)NCc2cccs2 |
1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine |
| 45175 |  VWS ZINC000004660894 |
2 | C16 H12 Cl N O5 S | InChI=1S/C16H12ClNO5S/c1- 9-15(16(19)20)13-8-11(4-7 -14(13)23-9)18-24(21,22)1 2-5-2-10(17)3-6-12/h2-8,1 8H,1H3,(H,19,20); UZVVWRBCUSWUON-UHFFFAOYSA-N |
Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl) C(=O)O; Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)c c3)cc2c1C(O)=O; Clc1ccc(cc1)S(=O)(=O)Nc3 cc2c(oc(c2C(=O)O)C)cc3 |
5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid |
| 45176 |  VWT ZINC000003122109 |
6 | C7 H5 N O3 S | InChI=1S/C7H5NO3S/c8-5-6- 1-3-7(4-2-6)12(9,10)11/h1 -4H,(H,9,10,11); SLBRSTXWIBNAOM-UHFFFAOYSA-N |
c1cc(ccc1C#N)S(=O)(=O)O; O[S](=O)(=O)c1c cc(cc1)C#N |
4-cyanobenzenesulfonic acid |
| 45177 |  VWU CHEMBL5647095 |
1 | C17 H13 Cl3 N2 O2 | InChI=1S/C17H13Cl3N2O2/c1 8-9-17(23)22-4-3-11-1-2-1 5(20)16(7-11)24-14-6-12(1 0-21)5-13(19)8-14/h1-2,5- 8H,3-4,9H2,(H,22,23); FODVGONJGOTOHH-UHFFFAOYSA-N |
ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N )c1; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC( =O)CCl; c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c 2)Cl)C#N)Cl |
2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide |
| 45178 |  VWV CHEMBL1308529 ZINC000034785075 |
3 | C8 H15 N O4 S | InChI=1S/C8H15NO4S/c1-2-1 3-8(10)7-9-3-5-14(11,12)6 -4-9/h2-7H2,1H3; KWVBKMSCALADDC-UHFFFAOYSA-N |
CCOC(=O)CN1CC[S](=O)(=O)CC1; N1(CC(OCC)= O)CCS(CC1)(=O)=O; CCOC(=O)CN1CCS(=O)(=O) CC1 |
ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate |
| 45179 |  VWW ZINC000003975669 |
2 | C23 H27 N3 O6 S | InChI=1S/C23H27N3O6S/c24- 17(22(29)30)11-12-19(27)2 5-18(14-33-13-15-7-3-1-4- 8-15)21(28)26-20(23(31)32 )16-9-5-2-6-10-16/h1-10,1 7-18,20H,11-14,24H2,(H,25 ,27)(H,26,28)(H,29,30)(H, 31,32)/t17-,18-,20+/m0/s1; ZPSKWMFLCHMEOY-CMKODMSKSA-N |
N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)N[CH ](C(O)=O)c2ccccc2)C(O)=O; c1ccc(cc1)CSCC (C(=O)NC(c2ccccc2)C(=O)O)NC(=O)CCC(C(=O) O)N; N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1) C(=O)N[C@@H](C(O)=O)c2ccccc2)C(O)=O; c1c cc(cc1)CSC[C@@H](C(=O)N[C@H](c2ccccc2)C( =O)O)NC(=O)CC[C@@H](C(=O)O)N; O=C(O)C(N) CCC(=O)NC(C(=O)NC(c1ccccc1)C(=O)O)CSCc2c cccc2 |
L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide |
| 45180 |  VWX |
2 | C20 H27 N9 O20 P4 | InChI=1S/C20H27N9O20P4/c2 1-15-9-16(23-3-22-15)28(5 -26-9)19-13(32)11(30)7(45 -19)1-43-51(37,38)47-14-1 2(31)8(2-44-52(39,40)49-5 3(41,42)48-50(34,35)36)46 -20(14)29-6-27-10-17(29)2 4-4-25-18(10)33/h3-8,11-1 4,19-20,30-32H,1-2H2,(H,3 7,38)(H,39,40)(H,41,42)(H 2,21,22,23)(H,24,25,33)(H 2,34,35,36)/t7-,8-,11-,12 -,13-,14-,19-,20-/m1/s1; SWVKSPSEHJCWAI-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[ C@H]4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH ]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4 n5cnc6C(=O)NC=Nc56)[CH](O)[CH]3O; c1nc(c 2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C( OC4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H ]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@ @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O) O[C@H]4n5cnc6C(=O)NC=Nc56)[C@@H](O)[C@H] 3O |
[[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 45181 |  VWY ZINC000000571921 |
4 | C10 H14 N2 O3 S | InChI=1S/C10H14N2O3S/c1-3 -11-10(13)8-4-6-9(7-5-8)1 2-16(2,14)15/h4-7,12H,3H2 ,1-2H3,(H,11,13); GWMALJVYSHCCNB-UHFFFAOYSA-N |
N(CC)C(c1ccc(cc1)NS(C)(=O)=O)=O; CCNC(=O )c1ccc(N[S](C)(=O)=O)cc1; CCNC(=O)c1ccc( cc1)NS(=O)(=O)C |
N-ethyl-4-[(methylsulfonyl)amino]benzamide |
| 45182 |  VWZ ZINC000001661217 |
16 | C12 H10 O3 S | InChI=1S/C12H10O3S/c13-16 (14,15)12-8-6-11(7-9-12)1 0-4-2-1-3-5-10/h1-9H,(H,1 3,14,15); XDTYUYVIGLIFCW-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc(cc1)c2ccccc2; c1ccc(cc 1)c2ccc(cc2)S(=O)(=O)O |
4-phenylbenzenesulfonic acid |
| 45183 |  VX ZINC000002557021 |
31 | C3 H9 O3 P | InChI=1S/C3H9O3P/c1-3-6-7 (2,4)5/h3H2,1-2H3,(H,4,5); UFZOPKFMKMAWLU-UHFFFAOYSA-N |
CCO[P@](=O)(C)O; CCO[P](C)(O)=O; CCO[P@] (C)(O)=O; CCOP(=O)(C)O; O=P(O)(OCC)C |
O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP |
| 45184 |  VX0 CHEMBL5438947 |
9 | C19 H20 F3 N5 O2 | InChI=1S/C19H20F3N5O2/c1- 10-11(2)27-16(15(8-23-27) 25-5-3-4-17(25)28)9-26(10 )19(29)24-12-6-13(20)18(2 2)14(21)7-12/h6-8,10-11H, 3-5,9H2,1-2H3,(H,24,29); SUOFMBIUXLAFSN-UHFFFAOYSA-N |
C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)N c4cc(F)c(F)c(F)c4; C[C@@H]1[C@@H](N(Cc2n 1ncc2N3CCCC3=O)C(=O)Nc4cc(c(c(c4)F)F)F)C ; CC1C(N(Cc2n1ncc2N3CCCC3=O)C(=O)Nc4cc(c (c(c4)F)F)F)C; C[C@H]1[C@@H](C)n2ncc(N3C CCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4 |
(6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide |
| 45185 |  VX1 CHEMBL409038 DB08707 ZINC000002567089 |
1 | C17 H11 Cl N4 O | InChI=1S/C17H11ClN4O/c18- 12-4-1-10(2-5-12)16-13-9- 11(3-6-15(13)22-23-16)14- 7-8-20-17(19)21-14/h1-9H, (H2,19,20,21); AQVFETGXIRKVAQ-UHFFFAOYSA-N |
Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2; c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl; Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4 |
4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine |
| 45186 |  VX2 CHEMBL494360 DB08708 ZINC000016052733 |
1 | C18 H18 F3 N5 | InChI=1S/C18H18F3N5/c19-1 8(20,21)13-6-4-5-12(11-13 )17-24-23-16-10-9-15(25-2 6(16)17)22-14-7-2-1-3-8-1 4/h4-6,9-11,14H,1-3,7-8H2 ,(H,22,25); XYYDXQCAYXOGQT-UHFFFAOYSA-N |
c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CC CCC4; FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3C CCCC3)c4; FC(F)(F)c1cccc(c1)c2nnc3ccc(NC 4CCCCC4)nn23 |
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 45187 |  VX3 CHEMBL406652 DB08709 ZINC000001506669 |
1 | C21 H15 N O2 | InChI=1S/C21H15NO2/c23-21 (24)17-13-7-12-16-18(14-8 -3-1-4-9-14)19(22-20(16)1 7)15-10-5-2-6-11-15/h1-13 ,22H,(H,23,24); OLUDUXWVPIEHDA-UHFFFAOYSA-N |
c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O )O; OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4cc ccc4; O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccc cc4 |
2,3-diphenyl-1H-indole-7-carboxylic acid |
| 45188 |  VX4 ZINC000078482923 |
1 | C11 H16 N2 O S | InChI=1S/C11H16N2OS/c1-9- 3-2-5-13(6-4-9)11(14)10-7 -15-8-12-10/h7-9H,2-6H2,1 H3/t9-/m0/s1; ORSJIQSXTAJDMZ-VIFPVBQESA-N |
N2(C(c1cscn1)=O)CCC(C)CCC2; CC1CCCN(CC1) C(=O)c2cscn2; C[C@H]1CCCN(CC1)C(=O)c2csc n2; C[CH]1CCCN(CC1)C(=O)c2cscn2 |
[(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone |
| 45189 |  VX5 ZINC000019408979 |
1 | C12 H22 N2 O | InChI=1S/C12H22N2O/c15-12 (10-5-4-8-13-9-10)14-11-6 -2-1-3-7-11/h10-11,13H,1- 9H2,(H,14,15)/t10-/m1/s1; VFIIKPDGRULRPR-SNVBAGLBSA-N |
C1CCC(CC1)NC(=O)C2CCCNC2; C1CCC(CC1)NC(= O)[C@@H]2CCCNC2; O=C(NC1CCCCC1)[CH]2CCCN C2; O=C(NC1CCCCC1)[C@@H]2CCCNC2; O=C(NC1 CCCCC1)C1CCCNC1 |
(3R)-N-cyclohexylpiperidine-3-carboxamide |
| 45190 |  VX6 CHEMBL572878 DB19675 ZINC000003820040 |
19 | C23 H28 N8 O S | InChI=1S/C23H28N8OS/c1-15 -13-20(29-28-15)25-19-14- 21(31-11-9-30(2)10-12-31) 27-23(26-19)33-18-7-5-17( 6-8-18)24-22(32)16-3-4-16 /h5-8,13-14,16H,3-4,9-12H 2,1-2H3,(H,24,32)(H2,25,2 6,27,28,29); GCIKSSRWRFVXBI-UHFFFAOYSA-N |
O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc (nn3)C)cc4)C5CC5; CN1CCN(CC1)c2cc(Nc3[nH ]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2; C c1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O )C4CC4)N5CCN(CC5)C |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE |
| 45191 |  VX7 CHEMBL2010601 DB08820 ZINC000052509463 |
3 | C24 H28 N2 O3 | InChI=1S/C24H28N2O3/c1-23 (2,3)16-11-17(24(4,5)6)20 (27)12-19(16)26-22(29)15- 13-25-18-10-8-7-9-14(18)2 1(15)28/h7-13,27H,1-6H3,( H,25,28)(H,26,29); PURKAOJPTOLRMP-UHFFFAOYSA-N |
CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)c c1O)C(C)(C)C; O=C2c1ccccc1NC=C2C(Nc3c(cc (c(c3)O)C(C)(C)C)C(C)(C)C)=O; CC(C)(C)c1 cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C )C |
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide |
| 45192 |  VX8 CHEMBL2103870 DB09280 ZINC000064033452 |
3 | C24 H18 F2 N2 O5 | InChI=1S/C24H18F2N2O5/c1- 13-5-8-19(27-20(13)14-3-2 -4-15(11-14)21(29)30)28-2 2(31)23(9-10-23)16-6-7-17 -18(12-16)33-24(25,26)32- 17/h2-8,11-12H,9-10H2,1H3 ,(H,29,30)(H,27,28,31); UFSKUSARDNFIRC-UHFFFAOYSA-N |
Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3) nc1c5cccc(c5)C(O)=O; O=C(O)c1cccc(c1)c1n c(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1 ; Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC 3)c4ccc5c(c4)OC(O5)(F)F |
Lumacaftor; 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid; VX-809 |
| 45193 |  VX9 |
4 | C31 H56 O4 | InChI=1S/C31H56O4/c1-7-23 (4)28(24(5)11-8-10-22(2)3 )13-9-12-25-14-15-26-20-2 7(18-19-31(26,6)21-25)35- 30(34)17-16-29(32)33/h22- 28H,7-21H2,1-6H3,(H,32,33 )/t23-,24+,25-,26-,27-,28 -,31+/m0/s1; CAWMEKGHGQMGSF-ZGQNKYPXSA-N |
CCC(C)C(CCCC1CCC2CC(CCC2(C1)C)OC(=O)CCC( =O)O)C(C)CCCC(C)C; CC[C@H](C)[C@H](CCC[C @H]1CC[C@H]2C[C@H](CC[C@]2(C)C1)OC(=O)CC C(O)=O)[C@H](C)CCCC(C)C; CC[C@H](C)[C@H] (CCC[C@H]1CC[C@H]2C[C@H](CC[C@@]2(C1)C)O C(=O)CCC(=O)O)[C@H](C)CCCC(C)C; CC[CH](C )[CH](CCC[CH]1CC[CH]2C[CH](CC[C]2(C)C1)O C(=O)CCC(O)=O)[CH](C)CCCC(C)C |
4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid |
| 45194 |  VXA DB02825 |
5 | C H4 O2 P | InChI=1S/CH5O2P/c1-4(2)3/ h4H,1H3,(H,2,3)/p-1; BCDIWLCKOCHCIH-UHFFFAOYSA-M |
CP(=O)[O-]; C[PH]([O-])=O; [O-]P(=O)C; C [P@H](=O)[O-] |
METHYLPHOSPHONIC ACID ESTER GROUP |
| 45195 |  VXB ZINC000002989803 |
3 | C9 H11 Br N2 O2 | InChI=1S/C9H11BrN2O2/c1-1 4-3-2-12-9(13)7-4-8(10)6- 11-5-7/h4-6H,2-3H2,1H3,(H ,12,13); QOVBXIIYBOEIMU-UHFFFAOYSA-N |
O=C(NCCOC)c1cncc(Br)c1; COCCNC(=O)c1cc(c nc1)Br; COCCNC(=O)c1cncc(Br)c1 |
5-bromo-N-(2-methoxyethyl)pyridine-3-carboxamide |
| 45196 |  VXC ZINC000001729188 |
6 | C6 H5 Br O3 S | InChI=1S/C6H5BrO3S/c7-5-1 -3-6(4-2-5)11(8,9)10/h1-4 H,(H,8,9,10); PXACTUVBBMDKRW-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc(Br)cc1; c1cc(ccc1S(=O) (=O)O)Br |
4-bromanylbenzenesulfonic acid |
| 45197 |  VXD ZINC000003399182 |
2 | C9 H11 Cl N2 O | InChI=1S/C9H11ClN2O/c1-6- 7(10)3-2-4-8(6)12-9(13)5- 11/h2-4H,5,11H2,1H3,(H,12 ,13); FPQHYOUXKZRHSA-UHFFFAOYSA-N |
Cc1c(Cl)cccc1NC(=O)CN; Cc1c(cccc1Cl)NC(= O)CN; N(C(=O)CN)c1cccc(c1C)Cl |
N-(3-chloro-2-methylphenyl)glycinamide |
| 45198 |  VXE |
3 | C21 H20 N2 O4 | InChI=1S/C21H20N2O4/c1-2- 13-7-9-14(10-8-13)20(25)2 3-18(21(26)27)11-15-12-19 (24)22-17-6-4-3-5-16(15)1 7/h3-10,12,18H,2,11H2,1H3 ,(H,22,24)(H,23,25)(H,26, 27)/t18-/m0/s1; MOLLEYXWWDYLEA-SFHVURJKSA-N |
CCc1ccc(cc1)C(=O)NC(CC2=CC(=O)Nc3c2cccc3 )C(=O)O; CCc1ccc(cc1)C(=O)NC(CC1=CC(=O)N c2ccccc21)C(=O)O; CCc1ccc(cc1)C(=O)N[CH] (CC2=CC(=O)Nc3ccccc23)C(O)=O; CCc1ccc(cc 1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O) =O; CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)N c3c2cccc3)C(=O)O |
N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine |
| 45199 |  VXF ZINC000020230834 |
2 | C10 H15 N3 O | InChI=1S/C10H15N3O/c11-8- 9-1-2-12-10(7-9)13-3-5-14 -6-4-13/h1-2,7H,3-6,8,11H 2; NHFVDBCQOZATNT-UHFFFAOYSA-N |
c1cnc(cc1CN)N2CCOCC2; NCc1cc(ncc1)N1CCOC C1; NCc1ccnc(c1)N2CCOCC2 |
1-[2-(morpholin-4-yl)pyridin-4-yl]methanamine |
| 45200 |  VXG |
1 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-9(1 5)14-7-11(12(8-14)13(16)1 7)10-5-3-2-4-6-10/h2-6,11 -12H,7-8H2,1H3,(H,16,17)/ t11-,12+/m0/s1; UJHLINFGICYWPQ-NWDGAFQWSA-N |
CC(=O)N1C[C@H]([C@@H](C1)c2ccccc2)C(O)=O ; N2(C(C)=O)CC(c1ccccc1)C(C2)C(=O)O; CC( =O)N1CC(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[ CH]([CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C @H]([C@@H](C1)C(=O)O)c2ccccc2 |
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid |