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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 19801 | EPS CHEMBL317037 |
5 | C10 H13 O10 P | InChI=1S/C10H13O10P/c1-4( 9(12)13)19-6-2-5(10(14)15 )3-7(8(6)11)20-21(16,17)1 8/h3,6-8,11H,1-2H2,(H,12, 13)(H,14,15)(H2,16,17,18) /t6-,7-,8+/m1/s1; QUTYKIXIUDQOLK-PRJMDXOYSA-N |
C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP (=O)(O)O)C(=O)O; C=C(C(=O)O)OC1CC(=CC(C1 O)OP(=O)(O)O)C(=O)O; O[C@H]1[C@@H](CC(=C [C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O; O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O )OC(=C)C(O)=O; O=C(O)C1=CC(OP(=O)(O)O)C( O)C(O/C(C(=O)O)=C)C1 |
5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID; 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE |
| 19802 | EPT CHEMBL149752 DB03941 ZINC000002012798 |
1 | C13 H20 O | InChI=1S/C13H20O/c1-2-3-4 -5-6-7-12-8-10-13(14)11-9 -12/h8-11,14H,2-7H2,1H3; KNDDEFBFJLKPFE-UHFFFAOYSA-N |
Oc1ccc(cc1)CCCCCCC; CCCCCCCc1ccc(cc1)O; CCCCCCCc1ccc(O)cc1 |
HEPTANYL-P-PHENOL |
| 19803 | EPU ZINC000024684039 |
45 | C20 H29 N3 O19 P2 | InChI=1S/C20H29N3O19P2/c1 -7(18(30)31)38-16-12(21-8 (2)25)19(40-9(5-24)14(16) 28)41-44(35,36)42-43(33,3 4)37-6-10-13(27)15(29)17( 39-10)23-4-3-11(26)22-20( 23)32/h3-4,9-10,12-17,19, 24,27-29H,1,5-6H2,2H3,(H, 21,25)(H,30,31)(H,33,34)( H,35,36)(H,22,26,32)/t9-, 10-,12-,13-,14-,15-,16-,1 7-,19-/m1/s1; BEGZZYPUNCJHKP-DBYWSUQTSA-N |
CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC (=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2 O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O; CC( =O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C (C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(= O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[ C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O) O)CO)O)OC(=C)C(=O)O; O=P(OC1OC(C(O)C(O/C (=C)C(=O)O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3 OC(N2C=CC(=O)NC2=O)C(O)C3O; CC(=O)N[C@H] 1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C (O)=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O [C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O |
URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID; ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE |
| 19804 | EPV CHEMBL4159391 |
4 | C25 H28 Cl N5 O2 | InChI=1S/C25H28ClN5O2/c1- 14(2)13-27-24(32)16-7-10- 20-21(11-16)31-22(15(3)28 -20)29-30-23(31)18-12-17( 8-9-19(18)26)33-25(4,5)6/ h7-12,14H,13H2,1-6H3,(H,2 7,32); NVNCEIGVCOOARY-UHFFFAOYSA-N |
c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC( C)(C)C)C(NCC(C)C)=O; Cc1c2nnc(n2c3cc(ccc 3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C; CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc (OC(C)(C)C)ccc4Cl |
1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
| 19805 | EPW | 8 | C17 H30 N2 O7 | InChI=1S/C17H30N2O7/c1-7( 2)10(16(23)24)13(20)15(22 )18-11(8(3)4)14(21)19-12( 9(5)6)17(25)26/h7-13,20H, 1-6H3,(H,18,22)(H,19,21)( H,23,24)(H,25,26)/t10-,11 -,12-,13+/m0/s1; AEDSWBBILSEDHQ-ZDEQEGDKSA-N |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C @H](C(C)C)C(O)=O)C(C)C)C(O)=O; CC(C)[CH] (NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O) =O)C(C)C)C(O)=O; CC(C)C(C(C(=O)NC(C(C)C) C(=O)NC(C(C)C)C(=O)O)O)C(=O)O; CC(C)[C@@ H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H] (C(C)C)C(=O)O)O)C(=O)O |
Cystargolide B- bound form |
| 19806 | EPY DB03706 ZINC000012503844 |
4 | C19 H26 N4 O10 S | InChI=1S/C19H26N4O10S/c20 -14(19(29)30)5-6-16(25)22 -15(18(28)21-7-17(26)27)1 0-34-13(8-24)9-33-12-3-1- 11(2-4-12)23(31)32/h1-4,1 3-15,24H,5-10,20H2,(H,21, 28)(H,22,25)(H,26,27)(H,2 9,30)/t13-,14-,15-/m0/s1; YWXHXYSGHBAIBL-KKUMJFAQSA-N |
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(CO c1ccc(cc1)[N+]([O-])=O)CO; c1cc(ccc1[N+] (=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O )O)NC(=O)CC[C@@H](C(=O)O)N; c1cc(ccc1[N+ ](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O )CCC(C(=O)O)N; N[CH](CCC(=O)N[CH](CS[CH] (CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O) =O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS[C@@ H](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC( O)=O)C(O)=O |
1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE |
| 19807 | EPZ ZINC000008551287 |
40 | C20 H31 N3 O19 P2 | InChI=1S/C20H31N3O19P2/c1 -7(18(30)31)38-16-12(21-8 (2)25)19(40-9(5-24)14(16) 28)41-44(35,36)42-43(33,3 4)37-6-10-13(27)15(29)17( 39-10)23-4-3-11(26)22-20( 23)32/h3-4,7,9-10,12-17,1 9,24,27-29H,5-6H2,1-2H3,( H,21,25)(H,30,31)(H,33,34 )(H,35,36)(H,22,26,32)/t7 -,9-,10-,12-,13-,14-,15-, 16-,17-,19-/m1/s1; NQBRVZNDBBMBLJ-MQTLHLSBSA-N |
O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP (=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)C O)O)O; C[CH](O[CH]1[CH](O)[CH](CO)O[CH]( O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH]( O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C( O)=O; C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O [C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@ H]1NC(C)=O)C(O)=O; CC(C(=O)O)OC1C(C(OC(C 1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C =CC(=O)NC3=O)O)O)NC(=O)C; C[C@H](C(=O)O) O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O [P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C @H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O) C |
(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid |
| 19808 | EQ0 | 0 | C11 H15 N4 O8 P | InChI=1S/C11H15N4O8P/c12- 6-1-4(16)7-10(14-6)15(3-1 3-7)11-9(18)8(17)5(23-11) 2-22-24(19,20)21/h1,3,5,8 -9,11,17-18H,2H2,(H3,12,1 4,16)(H2,19,20,21)/t5-,8- ,9-,11-/m1/s1; RKVDRBUBGMVIFI-MGUDNFKCSA-N |
c1c(c2c(nc1N)n(cn2)[C@H]3[C@@H]([C@@H]([ C@H](O3)COP(=O)(O)O)O)O)O; Nc1cc(O)c2ncn ([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C @H]3O)c2n1; Nc1cc(O)c2ncn([CH]3O[CH](CO[ P](O)(O)=O)[CH](O)[CH]3O)c2n1; c1c(c2c(n c1N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O |
[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 19809 | EQ1 | 0 | C23 H30 N13 O14 P2 | InChI=1S/C23H29N13O14P2/c 24-21-29-15-9(17(41)31-21 )27-5-33(15)19-13(39)11(3 7)7(49-19)3-47-51(43,44)3 5-1-2-36(23(35)26)52(45,4 6)48-4-8-12(38)14(40)20(5 0-8)34-6-28-10-16(34)30-2 2(25)32-18(10)42/h1-2,5-8 ,11-14,19-20,26,37-40H,3- 4H2,(H8,24,25,29,30,31,32 ,41,42,43,44,45,46)/p+1/t 7-,8-,11-,12-,13-,14-,19- ,20-/m1/s1; NQKWYRRUFGLPHK-XPWFQUROSA-O |
NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N )P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O) C3O)C(O)C2O)C(=O)N1; c1c[n+](c(n1P(=O)(O )OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3 N=C(NC4=O)N)O)O)N)P(=O)(O)OC[C@@H]5[C@H] ([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O ; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P]( O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[CH]5O[CH ]([CH](O)[CH]5O)n6cnc7C(=O)NC(=Nc67)N)[C H](O)[CH]3O; c1c[n+](c(n1P(=O)(O)OCC2C(C (C(O2)n3cnc4c3N=C(NC4=O)N)O)O)N)P(=O)(O) OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O; NC 1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O )(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@ H]([C@H](O)[C@@H]5O)n6cnc7C(=O)NC(=Nc67) N)[C@@H](O)[C@H]3O |
2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| 19810 | EQ2 CHEMBL1682930 |
10 | C14 H10 N2 O3 | InChI=1S/C14H10N2O3/c1-7( 17)12-13-9(6-11(16-12)14( 18)19)8-4-2-3-5-10(8)15-1 3/h2-6,15H,1H3,(H,18,19); RMLMLEMGHAUXDM-UHFFFAOYSA-N |
CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O; CC (=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2 |
1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid |
| 19811 | EQ3 ZINC000030730103 |
15 | C40 H54 O2 | InChI=1S/C40H54O2/c1-29(1 7-13-19-31(3)21-23-36-33( 5)27-35(41)28-40(36,9)10) 15-11-12-16-30(2)18-14-20 -32(4)22-24-37-34(6)38(42 )25-26-39(37,7)8/h11-24,3 5,41H,25-28H2,1-10H3/b12- 11+,17-13+,18-14+,23-21+, 24-22+,29-15+,30-16+,31-1 9+,32-20+/t35-/m1/s1; ZRCXVNZZDQGBQT-BANQPSJHSA-N |
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/ C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C( =O)CCC2(C)C)C)/C)/C; CC1=C(/C=C/C(C)=C/C =C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C (C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1; CC1 =C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C )C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C; C C1(CC(O)CC(C)=C1[C@H]=[C@H]C(C)=[C@H][C@ H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[ C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C=2C(CCC( C=2C)=O)(C)C)C; CC1=C(C=CC(C)=CC=CC(C)=C C=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C) C)C(C)(C)C[CH](O)C1 |
(3'R)-3'-hydroxy-beta,beta-caroten-4-one; 3'-Hydroxyechinenone; 3'-OH-Echinenone |
| 19812 | EQ4 | 0 | C13 H17 N8 O7 P | InChI=1S/C13H17N8O7P/c14- 12-18-9-6(10(24)19-12)17- 4-20(9)11-8(23)7(22)5(28- 11)3-27-29(25,26)21-2-1-1 6-13(21)15/h1-2,4-5,7-8,1 1,22-23H,3H2,(H2,15,16)(H ,25,26)(H3,14,18,19,24)/t 5-,7-,8-,11-/m1/s1; UJFHHYLHXPKINK-IOSLPCCCSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)n4ccnc4N)[C@@H](O)[C@H]3O; P(OCC1 OC(C(C1O)O)n3c2N=C(NC(c2nc3)=O)N)(O)(=O) n4ccnc4N; c1cn(c(n1)N)P(=O)(O)OCC2C(C(C( O2)n3cnc4c3N=C(NC4=O)N)O)O; c1cn(c(n1)N) P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n 3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2n(cnc2C(= O)N1)[CH]3O[CH](CO[P](O)(=O)n4ccnc4N)[CH ](O)[CH]3O |
5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]guanosine |
| 19813 | EQ5 CHEMBL3422320 ZINC000000179924 |
3 | C11 H11 N O2 | InChI=1S/C11H11NO2/c13-11 (14)6-8-12-7-5-9-3-1-2-4- 10(9)12/h1-5,7H,6,8H2,(H, 13,14); OSWNOVFZARRSKM-UHFFFAOYSA-N |
OC(=O)CCn1ccc2ccccc12; c1ccc2c(c1)ccn2CC C(=O)O |
3-indol-1-ylpropanoic acid |
| 19814 | EQ7 CHEMBL2012449 ZINC000084603744 |
2 | C20 H16 Cl3 N3 O4 | InChI=1S/C20H16Cl3N3O4/c1 -9(2)7-15(27)17-19(28)16- 14(26(29)30)6-4-11(22)18( 16)25-20(17)24-13-5-3-10( 21)8-12(13)23/h3-6,8-9H,7 H2,1-2H3,(H2,24,25,28); LRTXIQCBQIKIOH-UHFFFAOYSA-N |
CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O) Cl)Nc3ccc(cc3Cl)Cl; CC(C)CC(=O)C1=C(Nc2c cc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O ; C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc (cc3Cl)Cl)Cl)N(=O)=O)=O |
8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one |
| 19815 | EQ8 | 2 | C19 H22 F3 N4 O4 S2 | InChI=1S/C19H21F3N4O4S2/c 20-19(21,22)12-10-14-16(1 5(11-12)24-28)31-18(23-17 (14)27)25-6-8-26(9-7-25)3 2(29,30)13-4-2-1-3-5-13/h 10-11,13H,1-9H2/p+1; VHHRHWGBLOBVLW-UHFFFAOYSA-O |
FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3 CCN(CC3)[S](=O)(=O)C4CCCCC4; c1c(cc(c2c1 C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4) [NH+]=O)C(F)(F)F |
[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium |
| 19816 | EQ9 CHEMBL4444072 |
1 | C22 H26 N6 O3 | InChI=1S/C22H26N6O3/c1-16 -25-21(26-31-16)17-5-7-19 (8-6-17)30-14-4-2-3-11-27 -12-13-28(22(27)29)18-9-1 0-24-20(23)15-18/h5-10,15 H,2-4,11-14H2,1H3,(H2,23, 24); HBOHAJJGWJLRSS-UHFFFAOYSA-N |
Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4c cnc(c4)N; Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3 =O)c4ccnc(N)c4)cc2 |
1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one |
| 19817 | EQA CHEMBL449221 ZINC000101515668 |
1 | C10 H7 F O4 | InChI=1S/C10H7FO4/c11-7-4 -2-1-3-6(7)8(12)5-9(13)10 (14)15/h1-5,13H,(H,14,15) /b9-5-; SLIWWQKPQONUEG-UITAMQMPSA-N |
OC(=O)\C(O)=C\C(=O)c1ccccc1F; OC(=O)C(O) =CC(=O)c1ccccc1F; c1cccc(c1C([C@H]=C(C(O )=O)O)=O)F; c1ccc(c(c1)C(=O)C=C(C(=O)O)O )F |
(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| 19818 | EQB | 8 | C25 H38 N2 O7 | InChI=1S/C25H38N2O7/c1-7- 16(6)18(24(31)32)21(28)23 (30)26-19(14(2)3)22(29)27 -20(15(4)5)25(33)34-13-17 -11-9-8-10-12-17/h8-12,14 -16,18-21,28H,7,13H2,1-6H 3,(H,26,30)(H,27,29)(H,31 ,32)/t16-,18-,19-,20-,21+ /m0/s1; RMHIPIPWRGRHJG-RKFFNLMFSA-N |
CC[C@H](C)[C@@H]([C@H](C(=O)N[C@@H](C(C) C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C (=O)O; CC[CH](C)[CH]([CH](O)C(=O)N[CH](C (C)C)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1)C( O)=O; CCC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C( C)C)C(=O)OCc1ccccc1)O)C(=O)O; CC[C@H](C) [C@@H]([C@@H](O)C(=O)N[C@@H](C(C)C)C(=O) N[C@@H](C(C)C)C(=O)OCc1ccccc1)C(O)=O |
(2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl] amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanyl-2-oxidanylidene-ethyl]pentanoic acid; Cystargolide B Derivative |
| 19819 | EQC CHEMBL435734 DB16880 ZINC000001615344 |
2 | C21 H24 O6 | InChI=1S/C21H24O6/c1-24-1 8-7-5-13(11-20(18)26-3)8- 15-12-27-21(23)16(15)9-14 -4-6-17(22)19(10-14)25-2/ h4-7,10-11,15-16,22H,8-9, 12H2,1-3H3/t15-,16+/m0/s1; NQWVSMVXKMHKTF-JKSUJKDBSA-N |
COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC )O; COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@H]2C c3ccc(c(c3)OC)O; COc1cc(C[C@@H]2[C@H](CO C2=O)Cc3ccc(OC)c(OC)c3)ccc1O; COc1cc(C[C H]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O |
Arctigenin; (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one |
| 19820 | EQD CHEMBL4075556 |
2 | C18 H16 Cl2 N2 O2 | InChI=1S/C18H16Cl2N2O2/c1 9-17-13(18(20)15(24)10-14 (17)23)6-7-16-21-8-9-22(1 6)11-12-4-2-1-3-5-12/h1-5 ,8-10,23-24H,6-7,11H2; VJODJXMSNZNVSM-UHFFFAOYSA-N |
c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl ; Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl ; c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc 3O)O |
5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol |
| 19821 | EQE | 6 | C24 H36 N2 O7 | InChI=1S/C24H36N2O7/c1-13 (2)17(23(30)31)20(27)22(2 9)25-18(14(3)4)21(28)26-1 9(15(5)6)24(32)33-12-16-1 0-8-7-9-11-16/h7-11,13-15 ,17-20,27H,12H2,1-6H3,(H, 25,29)(H,26,28)(H,30,31)/ t17-,18-,19-,20+/m0/s1; GGTVHVZKPHXGLU-LWYYNNOASA-N |
CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(= O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O ; CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C (=O)OCc1ccccc1)O)C(=O)O; CC(C)[C@H](NC(= O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H ](C(C)C)C(=O)OCc1ccccc1; CC(C)[CH](NC(=O )[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C )C)C(=O)OCc1ccccc1 |
(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid |
| 19822 | EQF | 1 | C12 H11 Cl F3 N3 O2 | InChI=1S/C12H11ClF3N3O2/c 1-5-6(2)11(21)19(10(5)20) 18-8-4-3-7(9(13)17-8)12(1 4,15)16/h3-6H,1-2H3,(H,17 ,18)/t5-,6+; VNVYEXPACGNQBD-OLQVQODUSA-N |
CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F )C; C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n 2)C(F)(F)F)C1=O; C[CH]1[CH](C)C(=O)N(Nc2 ccc(c(Cl)n2)C(F)(F)F)C1=O; C[C@@H]1[C@@H ](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C |
(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione |
| 19823 | EQG CHEMBL4300934 |
1 | C37 H55 N7 O7 | InChI=1S/C37H55N7O7/c1-25 (2)22-30(31(45)23-32(46)4 0-20-18-26-12-6-3-7-13-26 )41-35(48)33(28-16-10-5-1 1-17-28)43-34(47)29(19-21 -51-44-36(38)39)42-37(49) 50-24-27-14-8-4-9-15-27/h 3-4,6-9,12-15,25,28-31,33 ,45H,5,10-11,16-24H2,1-2H 3,(H,40,46)(H,41,48)(H,42 ,49)(H,43,47)(H4,38,39,44 )/t29-,30-,31-,33-/m0/s1; QUXHBSKCTRDCOH-QUUJSONZSA-N |
CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N )=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC( =O)NCCc3ccccc3; CC(C)C[C@H](NC(=O)[C@@H] (NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1 )C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3; CC (C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CC CCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3 ; [H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C1 CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N CCc2ccccc2)O)NC(=O)OCc3ccccc3; C(NC(CCON /C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O) CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O |
benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate |
| 19824 | EQH | 1 | C18 H21 N3 O2 S | InChI=1S/C18H21N3O2S/c19- 17-15(11-3-5-12(6-4-11)18 (22)23)21-14(9-20-17)16-1 3(7-8-24-16)10-1-2-10/h7- 12H,1-6H2,(H2,19,20)(H,22 ,23)/t11-,12+; UESQMXBXMMVHBA-TXEJJXNPSA-N |
Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3scc c3C4CC4; c1csc(c1C2CC2)c3cnc(c(n3)C4CCC( CC4)C(=O)O)N; Nc1ncc(nc1[CH]2CC[CH](CC2) C(O)=O)c3sccc3C4CC4; O=C(O)C4CCC(c3nc(c1 sccc1C2CC2)cnc3N)CC4 |
cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid |
| 19825 | EQI CHEMBL323533 DB02187 ZINC000100031739 |
1 | C18 H20 O2 | InChI=1S/C18H20O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h3-5,10,14,16,19H, 2,6-9H2,1H3/t14-,16+,18+/ m1/s1; WKRLQDKEXYKHJB-HFTRVMKXSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC 2=O)O; O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34 C; C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@ H]1CCC2=O; CC12CCC3c4ccc(cc4CC=C3C1CCC2= O)O; C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH] 1CCC2=O |
EQUILIN |
| 19826 | EQJ | 23 | C14 H22 N5 O7 P | InChI=1S/C14H22N5O7P/c1-8 -12(20)10(9(5-18-8)7-26-2 7(23,24)25)6-19-11(13(21) 22)3-2-4-17-14(15)16/h5-6 ,11,20H,2-4,7H2,1H3,(H,21 ,22)(H4,15,16,17)(H2,23,2 4,25)/b19-6+/t11-/m0/s1; PFHOMURYEGODJI-GBCOYWTISA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N )C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@ @H](CCCNC(N)=N)C(O)=O)c1O; Cc1ncc(COP(O) (=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O; [ H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cn c(c1O)C)COP(=O)(O)O; Cc1ncc(CO[P](O)(O)= O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O |
(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine |
| 19827 | EQK | 38 | C20 H17 F3 N6 O3 S | InChI=1S/C20H17F3N6O3S/c1 -19(2,8-24)11-7-10(5-6-25 -11)13-14(20(21,22)23)28- 18(33-13)29-15(30)12-16(3 1-3)26-9-27-17(12)32-4/h5 -7,9H,1-4H3,(H,28,29,30); CPIDEBBXBVMQOC-UHFFFAOYSA-N |
COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)( C)C#N)c(n2)C(F)(F)F; CC(C)(C#N)c1cc(ccn1 )c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F |
N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide |
| 19828 | EQL ZINC000003099348 |
2 | C14 H7 N O6 | InChI=1S/C14H7NO6/c16-11- 5-1-3-7(13(18)19)10-8(14( 20)21)4-2-6(9(5)10)12(17) 15-11/h1-4H,(H,18,19)(H,2 0,21)(H,15,16,17); NFOKRVXFAWSKMU-UHFFFAOYSA-N |
OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c2 3; c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C( =O)O |
1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid |
| 19829 | EQM ZINC000098208843 |
2 | C36 H52 Br N5 O6 | InChI=1S/C36H52BrN5O6/c1- 9-21-38-30(43)28(34(2,3)4 )39-32(45)36(47,23-25-14- 11-10-12-15-25)20-13-22-4 2(24-26-16-18-27(37)19-17 -26)41-31(44)29(35(5,6)7) 40-33(46)48-8/h9-12,14-19 ,28-29,47H,1,13,20-24H2,2 -8H3,(H,38,43)(H,39,45)(H ,40,46)(H,41,44)/t28-,29- ,36-/m1/s1; SCBLWEFHRVDOAJ-DFNFTQNPSA-N |
COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1 )C(=O)N[CH](C(=O)NCC=C)C(C)(C)C)Cc2ccc(B r)cc2)C(C)(C)C; CC(C)(C)[C@@H](C(=O)NCC= C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)Br)NC(=O)[ C@H](C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O; COC (=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1 )C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc( Br)cc2)C(C)(C)C; CC(C)(C)C(C(=O)NCC=C)NC (=O)C(CCCN(Cc1ccc(cc1)Br)NC(=O)C(C(C)(C) C)NC(=O)OC)(Cc2ccccc2)O |
|
| 19830 | EQN CHEMBL69367 ZINC000003784077 |
6 | C22 H25 N O3 | InChI=1S/C22H25NO3/c1-21( 2)11-12-22(3,4)18-13-15(7 -10-17(18)21)19(24)23-16- 8-5-14(6-9-16)20(25)26/h5 -10,13H,11-12H2,1-4H3,(H, 23,24)(H,25,26); SZWKGOZKRMMLAJ-UHFFFAOYSA-N |
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc 3)C(O)=O; CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc (cc3)C(=O)O)(C)C)C |
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid |
| 19831 | EQO CHEMBL472172 ZINC000034023910 |
2 | C29 H24 O2 | InChI=1S/C29H24O2/c1-29(2 )19-18-24(14-10-21-6-4-3- 5-7-21)26-20-23(13-17-27( 26)29)9-8-22-11-15-25(16- 12-22)28(30)31/h3-9,11-13 ,15-18,20H,19H2,1-2H3,(H, 30,31)/b9-8+; YCADIXLLWMXYKW-CMDGGOBGSA-N |
CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(c c4)C(O)=O)ccc13; CC1(CC=C(c2c1ccc(c2)C=C c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C; CC1(C)CC =C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O) ccc13; CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc 3)C(=O)O)C#Cc4ccccc4)C |
4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid |
| 19832 | EQP ZINC000005884132 |
5 | C10 H20 N O9 P | InChI=1S/C10H20NO9P/c1-4( 13)11-8-5(14)2-7(21(17,18 )19)20-10(8)9(16)6(15)3-1 2/h5-10,12,14-16H,2-3H2,1 H3,(H,11,13)(H2,17,18,19) /t5-,6+,7+,8+,9+,10+/m0/s 1; QITAGYVZDNZULE-IHICSVBISA-N |
O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)C O; CC(=O)N[C@@H]1[C@@H](O)C[C@H](O[C@H]1 [C@H](O)[C@H](O)CO)[P](O)(O)=O; CC(=O)N[ C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H]( CO)O)O)P(=O)(O)O)O; CC(=O)NC1C(CC(OC1C(C (CO)O)O)P(=O)(O)O)O; CC(=O)N[CH]1[CH](O) C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O |
(1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol; (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID |
| 19833 | EQQ | 0 | C40 H20 N14 Ru | InChI=1S/C20H8N6.2C10H6N4 .Ru/c21-9-11-7-15-16(8-12 (11)10-22)26-20-14-4-2-6- 24-18(14)17-13(19(20)25-1 5)3-1-5-23-17;2*1-2-8-10( 14-6-4-12-8)9-7(1)11-3-5- 13-9;/h1-8H;2*1-6H;; XDABVVGEVJPXML-UHFFFAOYSA-N |
c1c(c(cc2c1nc3c4c5c6c(c3n2)C=CC=[N]6[Ru] 78([N]5=CC=C4)([N]9=C1C(=NC=C9)C=CC2=NC= C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8 =C12)C#N)C#N; [Ru].N#Cc1cc2nc3c4cccnc4c5 ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6 .c9cnc%10c(ccc%11nccnc%10%11)n9 |
Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine) |
| 19834 | EQR CHEMBL1410938 ZINC000000033398 |
2 | C14 H12 N4 O5 | InChI=1S/C14H12N4O5/c19-1 1(20)6-5-8-13(23)15-14-17 (7-12(21)22)9-3-1-2-4-10( 9)18(14)16-8/h1-4H,5-7H2, (H,19,20)(H,21,22); IBSCUNBMGSFHGD-UHFFFAOYSA-N |
c1ccc2c(c1)N(C3=NC(=O)C(=NN23)CCC(=O)O)C C(=O)O; OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O) C2=NC1=O |
3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid |
| 19835 | EQS | 2 | C23 H37 N5 O8 S | InChI=1S/C23H37N5O8S/c1-1 4(2)9-17(27-22(32)36-16-1 1-23(12-16)4-7-28(13-24)8 -5-23)20(30)26-18(21(31)3 7(33,34)35)10-15-3-6-25-1 9(15)29/h14-18,21,31H,3-1 2H2,1-2H3,(H,25,29)(H,26, 30)(H,27,32)(H,33,34,35)/ t15-,17-,18-,21-/m0/s1; CSWBWWIUTWLAOZ-DBSRCYSRSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CC N(CC3)C#N; CC(C)C[C@H](NC(=O)OC1CC2(CCN( CC2)C#N)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O) OC1CC2(CCN(CC2)C#N)C1)C(=O)N[CH](C[CH]3C CNC3=O)[CH](O)[S](O)(=O)=O; O=C1NCCC1CC( NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N) C1)C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CC NC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN (CC3)C#N |
(1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 19836 | EQT CHEMBL1333961 ZINC000018117130 |
3 | C7 H6 Cl N3 | InChI=1S/C7H6ClN3/c8-4-2- 1-3-5-6(4)7(9)11-10-5/h1- 3H,(H3,9,10,11); QPLXQNVPEHUPTR-UHFFFAOYSA-N |
Nc1n[nH]c2cccc(Cl)c12; c1cc2c(c(c1)Cl)c( n[nH]2)N |
4-chloranyl-1~{H}-indazol-3-amine |
| 19837 | EQU CHEMBL225546 DB03515 ZINC000000393154 |
63 | C18 H18 O2 | InChI=1S/C18H18O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h2-5,10,16,19H,6-9 H2,1H3/t16-,18-/m0/s1; PDRGHUMCVRDZLQ-WMZOPIPTSA-N |
O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C; C[C @]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O; CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O; C[C@]12 CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O; C[C]12 CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O |
EQUILENIN |
| 19838 | EQV CHEMBL1081585 ZINC000003978795 |
1 | C16 H24 O10 | InChI=1S/C16H24O10/c1-5-8 (18)2-6-7(14(22)23)4-24-1 5(10(5)6)26-16-13(21)12(2 0)11(19)9(3-17)25-16/h4-6 ,8-13,15-21H,2-3H2,1H3,(H ,22,23)/t5-,6+,8-,9+,10+, 11+,12-,13+,15-,16-/m0/s1; JNNGEAWILNVFFD-CDJYTOATSA-N |
C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC= C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]3O; C[C@H]1[C@H](C[C@H]2[C@@H]1 [C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([ C@@H]([C@H](O3)CO)O)O)O)O; CC1C(CC2C1C(O C=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O; C[C H]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[ CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O; CC1C( CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(= O)O)O |
Loganic acid; (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid |
| 19839 | EQW CHEMBL4205466 ZINC000093537182 |
1 | C9 H12 Cl N3 O | InChI=1S/C9H12ClN3O/c10-7 -5-11-9(12-6-7)13-8-1-3-1 4-4-2-8/h5-6,8H,1-4H2,(H, 11,12,13); GHFICXAPEMOYEA-UHFFFAOYSA-N |
Clc1cnc(NC2CCOCC2)nc1; c1c(cnc(n1)NC2CCO CC2)Cl |
5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine |
| 19840 | EQX CHEMBL1397063 ZINC000000251425 |
2 | C14 H14 N6 O3 | InChI=1S/C14H14N6O3/c1-8- 15-13-9-4-2-3-5-10(9)16-1 4(20(13)19-8)18-17-11(21) 6-7-12(22)23/h2-5H,6-7H2, 1H3,(H,16,18)(H,17,21)(H, 22,23); JYHOPYYRJYRCCN-UHFFFAOYSA-N |
Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O; C c1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1 |
4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid |
| 19841 | EQY | 4 | C18 H11 F2 N5 O2 | InChI=1S/C18H11F2N5O2/c1- 27-17(26)14-15(10-3-2-4-2 1-8-10)24-18-22-9-23-25(1 8)16(14)11-5-12(19)7-13(2 0)6-11/h2-9H,1H3; JAAYKECCYHKXSC-UHFFFAOYSA-N |
COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cc cnc4; COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c 3)c4cccnc4; c2nc1nc(c(c(n1n2)c3cc(cc(c3) F)F)C(OC)=O)c4cccnc4 |
methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate |
| 19842 | EQZ CHEMBL4217740 |
1 | C20 H23 Cl N4 O3 | InChI=1S/C20H23ClN4O3/c1- 27-9-6-25-12-14-3-2-13(10 -16(14)19(25)26)18-17(21) 11-22-20(24-18)23-15-4-7- 28-8-5-15/h2-3,10-11,15H, 4-9,12H2,1H3,(H,22,23,24); PVCKWDJCSQJNFH-UHFFFAOYSA-N |
COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3 Cl; COCCN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4C COCC4)Cl |
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one |
| 19843 | ER0 | 4 | C26 H52 O5 | InChI=1S/C26H52O5/c1-20(2 )10-6-11-21(3)12-7-13-22( 4)14-8-15-23(5)16-9-17-26 (30)31-19-25(29)24(28)18- 27/h20-25,27-29H,6-19H2,1 -5H3/t21-,22-,23-,24+,25- /m1/s1; RSTFOCYJXCUQHZ-UUFXTFJOSA-N |
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C( CO)O)O; CC(C)CCC[CH](C)CCC[CH](C)CCC[CH] (C)CCCC(=O)OC[CH](O)[CH](O)CO; C[C@H](CC C[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC [C@H]([C@H](CO)O)O; CC(C)CCC[C@@H](C)CCC [C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O) [C@@H](O)CO |
[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate |
| 19844 | ER2 | 6 | Fe4 S4 | InChI=1S/4Fe.4S; LJBDFODJNLIPKO-UHFFFAOYSA-N |
S1[Fe]S[Fe]S[Fe]S[Fe]1; S1[Fe]2[S]3[Fe][ S]4[Fe]1[S]2[Fe]34 |
Fe4S4 |
| 19845 | ER3 | 6 | Er | InChI=1S/Er/q+3; JHFPQYFEJICGKC-UHFFFAOYSA-N |
[Er+3] | ERBIUM (III) ION |
| 19846 | ER4 CHEMBL258503 ZINC000003817776 |
10 | C25 H30 N2 O3 | InChI=1S/C25H30N2O3/c1-29 -16-5-17-30-24-9-8-21(23( 26-24)18-20-6-3-2-4-7-20) 10-13-25(28)19-27-14-11-2 2(25)12-15-27/h2-4,6-9,22 ,28H,5,11-12,14-19H2,1H3/ t25-/m1/s1; HVIKCINYHLGLMN-RUZDIDTESA-N |
OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(C C3)C4; COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC 3)c(Cc4ccccc4)n1; COCCCOc1ccc(c(n1)Cc2cc ccc2)C#CC3(CN4CCC3CC4)O; COCCCOc1ccc(C#C [C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1; COCCCO c1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4 )O |
(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol |
| 19847 | ER5 | 4 | C27 H35 F3 N2 O4 S2 | InChI=1S/C27H35F3N2O4S2/c 28-21-22(29)26(38(31,35)3 6)24(32-20-10-8-6-4-2-1-3 -5-7-9-11-20)23(30)25(21) 37-17-16-18-12-14-19(15-1 3-18)27(33)34/h12-15,20,3 2H,1-11,16-17H2,(H,33,34) (H2,31,35,36); BMKRNBDPIOXDOC-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O )=O)c(F)c1NC3CCCCCCCCCCC3; c1cc(ccc1CCSc 2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC 3)F)C(=O)O |
4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
| 19848 | ER6 ZINC000006751656 |
2 | C17 H17 N3 O2 | InChI=1S/C17H17N3O2/c21-1 7(22)12-5-3-9-19(11-12)16 -15-8-4-10-20(15)14-7-2-1 -6-13(14)18-16/h1-2,4,6-8 ,10,12H,3,5,9,11H2,(H,21, 22)/t12-/m1/s1; IJWLQMUBOJDFNL-GFCCVEGCSA-N |
c1ccc2c(c1)nc(c3n2ccc3)N4CCC[C@H](C4)C(= O)O; c1ccc2c(c1)nc(c3n2ccc3)N4CCCC(C4)C( =O)O; OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cc cc24; OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4 cccc24 |
(3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid |
| 19849 | ER7 | 4 | C14 H11 F N4 O | InChI=1S/C14H11FN4O/c1-8- 12(9(2)20)13(10-4-3-5-11( 15)6-10)19-14(18-8)16-7-1 7-19/h3-7H,1-2H3; VMZVIJOZARWDNG-UHFFFAOYSA-N |
Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C; n 1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O; CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3 |
1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one |
| 19850 | ER8 CHEMBL4215376 |
1 | C23 H28 Cl N5 O3 | InChI=1S/C23H28ClN5O3/c1- 23(2,3)28-19(30)13-29-12- 15-5-4-14(10-17(15)21(29) 31)20-18(24)11-25-22(27-2 0)26-16-6-8-32-9-7-16/h4- 5,10-11,16H,6-9,12-13H2,1 -3H3,(H,28,30)(H,25,26,27 ); ZREYQWDDINYDOY-UHFFFAOYSA-N |
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc( n3)NC4CCOCC4)Cl; CC(C)(C)NC(=O)CN1Cc2ccc (cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl |
~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide |
| 19851 | ER9 CHEMBL5173649 ZINC000004772720 |
1 | C12 H9 N7 O3 | InChI=1S/C12H9N7O3/c20-10 (15-8-3-1-2-7(4-8)11(21)2 2)9-16-12(18-17-9)19-5-13 -14-6-19/h1-6H,(H,15,20)( H,21,22)(H,16,17,18); JGTCMCVJBJKSBL-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(= O)O; OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cn nc3)c1 |
3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid |
| 19852 | ERA ZINC000098208846 |
1 | C41 H75 N O3 | InChI=1S/C41H75NO3/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-25-27-29-31-33- 35-37-41(45)42-39(38-43)4 0(44)36-34-32-30-28-26-24 -16-14-12-10-8-6-4-2/h11, 13,15,17,25,27,34,36,39-4 0,43-44H,3-10,12,14,16,18 -24,26,28-33,35,37-38H2,1 -2H3,(H,42,45)/b13-11+,17 -15+,27-25-,36-34+/t39-,4 0-/m0/s1; LEGJBMXBXUBUBR-HYJMHJGISA-N |
CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C \CCCCCC/C=C/C=C/CCCCC)O; O=C(NC(CO)C(O)/ C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C =C\CCCCC; CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C CCCCC=CCCCCCCC=CC=CCCCCC)O; CCCCCCCCCCCC CC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC =CC=CCCCCC; CCCCCCCCCCCCC/C=C/[C@H](O)[C @H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CC CCC |
(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide |
| 19853 | ERB CHEMBL3220708 ZINC000087493164 |
1 | C37 H67 N O12 | InChI=1S/C37H67NO12/c1-14 -26-20(4)29(40)21(5)28(39 )18(2)16-36(9,44)33(50-35 -30(41)25(38(11)12)15-19( 3)46-35)22(6)31(23(7)34(4 3)48-26)49-27-17-37(10,45 -13)32(42)24(8)47-27/h18- 27,29-33,35,40-42,44H,14- 17H2,1-13H3/t18-,19-,20+, 21+,22+,23-,24+,25+,26-,2 7+,29+,30-,31+,32+,33-,35 +,36-,37-/m1/s1; IDRYSCOQVVUBIJ-PPGFLMPOSA-N |
CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C )C(=O)[CH](C)[CH](O)[CH]1C; O=C3OC(CC)C( C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N( C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C )C; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1) C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3) C)N(C)C)O)(C)O)C)C)O)C; CC[C@H]1OC(=O)[C @H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]( O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@ H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C @@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC [C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C [C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1) C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C) C)O)(C)O)C)C)O)C |
Erythromycin B; 12-deoxyerythromycin |
| 19854 | ERC ZINC000058660657 |
1 | C23 H28 N2 O5 S | InChI=1S/C23H28N2O5S/c1-2 9-21-13-15(3-7-20(21)30-1 1-2-12-31)9-10-24-14-19(2 7)16-4-6-18(26)23-17(16)5 -8-22(28)25-23/h3-8,13,19 ,24,26-27,31H,2,9-12,14H2 ,1H3,(H,25,28)/t19-/m0/s1; WAQRESHSGHIXBV-IBGZPJMESA-N |
COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc2 3)ccc1OCCCS; COc1cc(ccc1OCCCS)CCNC[C@@H] (c2ccc(c3c2C=CC(=O)N3)O)O; COc1cc(CCNC[C H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS; C Oc1cc(ccc1OCCCS)CCNCC(c2ccc(c3c2C=CC(=O) N3)O)O; O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc (OCCCS)c(OC)c2)N3 |
8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one |
| 19855 | ERD CHEMBL8996 ZINC000000058117 |
5 | C15 H12 O6 | InChI=1S/C15H12O6/c16-8-4 -11(19)15-12(20)6-13(21-1 4(15)5-8)7-1-2-9(17)10(18 )3-7/h1-5,13,16-19H,6H2/t 13-/m0/s1; SBHXYTNGIZCORC-ZDUSSCGKSA-N |
Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c 3; c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O) O; O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3 O; c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O )O)O)O; Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3cc c(O)c(O)c3 |
(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE |
| 19856 | ERE | 0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-4-6( 10)7(2,8)3-5(9)11-4/h4-6, 9-10H,3,8H2,1-2H3/t4-,5+, 6-,7-/m0/s1; OIJZDPGKNVKVBL-VZFHVOOUSA-N |
CC1C(C(CC(O1)O)(C)N)O; OC1OC(C(O)C(N)(C) C1)C; C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)( C)N)O; C[CH]1O[CH](O)C[C](C)(N)[CH]1O; C [C@@H]1O[C@@H](O)C[C@](C)(N)[C@H]1O |
4-epi-vancosamine; (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose |
| 19857 | ERF | 4 | C7 H9 B N3 O5 P S | InChI=1S/C7H9BN3O5PS/c12- 8(16-17(13,14)15)5-11-3-7 (9-10-11)6-1-2-18-4-6/h1- 4,12H,5H2,(H2,13,14,15); CSAHOMHDQOWLFN-UHFFFAOYSA-N |
OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O; B(Cn1 cc(nn1)c2ccsc2)(O)OP(=O)(O)O |
phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid |
| 19858 | ERG CHEMBL1232562 DB04038 ZINC000004084618 |
171 | C28 H44 O | InChI=1S/C28H44O/c1-18(2) 19(3)7-8-20(4)24-11-12-25 -23-10-9-21-17-22(29)13-1 5-27(21,5)26(23)14-16-28( 24,25)6/h7-10,18-20,22,24 -26,29H,11-17H2,1-6H3/b8- 7+/t19-,20+,22-,24+,25-,2 6-,27-,28+/m0/s1; DNVPQKQSNYMLRS-APGDWVJJSA-N |
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3( CCC(C4)O)C)C; CC(C)[C@@H](C)\C=C\[C@@H]( C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4 [C@@]3(CC[C@@H](C4)O)C)C; CC(C)[C@@H](C) /C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@ @H](O)CC[C@]4(C)[C@H]3CC[C@]12C; CC(C)[C H](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH] (O)CC[C]4(C)[CH]3CC[C]12C; OC4CCC3(C(=CC =C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C 4)C |
ERGOSTEROL |
| 19859 | ERH CHEMBL191740 ZINC000001699887 |
2 | C8 H10 O | InChI=1S/C8H10O/c1-6-3-7( 2)5-8(9)4-6/h3-5,9H,1-2H3; TUAMRELNJMMDMT-UHFFFAOYSA-N |
Cc1cc(C)cc(O)c1; Cc1cc(cc(c1)O)C | 3,4-DIMETHYLPHENOL |
| 19860 | ERI ZINC000006469304 |
0 | C9 H16 O5 | InChI=1S/C9H16O5/c1-5-8(1 4-6(2)10)9(3,12)4-7(11)13 -5/h5,7-8,11-12H,4H2,1-3H 3/t5-,7+,8-,9-/m0/s1; YJOQPCPEUGDGFS-VHKYIWFCSA-N |
CC1C(C(CC(O1)O)(C)O)OC(=O)C; C[CH]1O[CH] (O)C[C](C)(O)[CH]1OC(C)=O; C[C@H]1[C@@H] ([C@@](C[C@@H](O1)O)(C)O)OC(=O)C; O=C(OC 1C(OC(O)CC1(O)C)C)C; C[C@@H]1O[C@@H](O)C [C@](C)(O)[C@H]1OC(C)=O |
3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose; 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPYRANOSE; 3-C-methyl-4-O-acetyl-alpha-L-Olivose; 3-C-methyl-4-O-acetyl-L-Olivose; 3-C-methyl-4-O-acetyl-Olivose |
| 19861 | ERJ CHEMBL4559996 ZINC000013673077 |
4 | C14 H14 N4 O4 S | InChI=1S/C14H14N4O4S/c19- 3-8-11(20)12(21)14(22-8)1 8-6-17-10-9(7-1-2-23-4-7) 15-5-16-13(10)18/h1-2,4-6 ,8,11-12,14,19-21H,3H2/t8 -,11-,12-,14-/m1/s1; UXKNTUXJYSDVTH-LHNIVKCTSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c2 ncnc3c4cscc4; n1c(c2c(nc1)n(cn2)C3C(O)C( C(O3)CO)O)c4cscc4; c1cscc1c2c3c(ncn2)n(c n3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O; OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c2ncnc3 c4cscc4; c1cscc1c2c3c(ncn2)n(cn3)C4C(C(C (O4)CO)O)O |
9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine |
| 19862 | ERK CHEMBL4207117 |
1 | C27 H28 Cl N5 O3 | InChI=1S/C27H28ClN5O3/c1- 17(18-5-3-2-4-6-18)30-24( 34)16-33-15-20-8-7-19(13- 22(20)26(33)35)25-23(28)1 4-29-27(32-25)31-21-9-11- 36-12-10-21/h2-8,13-14,17 ,21H,9-12,15-16H2,1H3,(H, 30,34)(H,29,31,32)/t17-/m 1/s1; IRHJKWVMKNYGNX-QGZVFWFLSA-N |
C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4 CCOCC4)ncc3Cl)c5ccccc5; CC(c1ccccc1)NC(= O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5 )Cl; C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3 C2=O)c4c(cnc(n4)NC5CCOCC5)Cl; C[CH](NC(= O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3C l)c5ccccc5 |
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide |
| 19863 | ERL | 0 | C6 H15 N O4 S | InChI=1S/C6H15NO4S/c1-2-3 -4-5(7)6(8)12(9,10)11/h5- 6,8H,2-4,7H2,1H3,(H,9,10, 11)/t5-,6-/m0/s1; VTAATEODKMXWSG-WDSKDSINSA-N |
CCCCC(C(O)S(=O)(=O)O)N; CCCC[C@H](N)[C@@ H](O)[S](O)(=O)=O; CCCC[CH](N)[CH](O)[S] (O)(=O)=O; CCCC[C@@H]([C@H](O)S(=O)(=O)O )N |
(1S,2S)-2-azanyl-1-oxidanyl-hexane-1-sulfonic acid; (2R)-2-acetamido-3-sulfanyl-propanoic acid |
| 19864 | ERM CHEMBL442 DB00696 ZINC000052955754 |
7 | C33 H35 N5 O5 | InChI=1S/C33H35N5O5/c1-32 (35-29(39)21-15-23-22-10- 6-11-24-28(22)20(17-34-24 )16-25(23)36(2)18-21)31(4 1)38-26(14-19-8-4-3-5-9-1 9)30(40)37-13-7-12-27(37) 33(38,42)43-32/h3-6,8-11, 15,17,21,25-27,34,42H,7,1 2-14,16,18H2,1-2H3,(H,35, 39)/t21-,25-,26+,27+,32-, 33+/m1/s1; XCGSFFUVFURLIX-VFGNJEKYSA-N |
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@ @]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H] 6Cc7c[nH]c8c7c(ccc8)C6=C5)C; CN1C[C@@H]( C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5 (C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8c cccc8)N6C5=O; CN1C[CH](C=C2[CH]1Cc3c[nH] c4cccc2c34)C(=O)N[C]5(C)O[C]6(O)[CH]7CCC N7C(=O)[CH](Cc8ccccc8)N6C5=O; CC1(C(=O)N 2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C 5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C; O=C6N7 C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2ccc c3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8 |
Ergotamine |
| 19865 | ERN CHEMBL290242 ZINC000094303289 |
0 | C37 H70 N2 O12 | InChI=1S/C37H70N2O12/c1-1 4-25-37(10,45)30(41)20(4) 27(38)18(2)16-35(8,44)32( 51-34-28(40)24(39(11)12)1 5-19(3)47-34)21(5)29(22(6 )33(43)49-25)50-26-17-36( 9,46-13)31(42)23(7)48-26/ h18-32,34,40-42,44-45H,14 -17,38H2,1-13H3/t18-,19-, 20+,21+,22-,23+,24+,25-,2 6+,27+,28-,29+,30-,31+,32 -,34+,35-,36-,37-/m1/s1; XCLJRCAJSCMIND-JCTYMORFSA-N |
CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC (C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C )O)(C)O)C)N)C)O)(C)O; CC[C@@H]1[C@@]([C@ @H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@ H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]( [C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H ]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O )(C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[ C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[ CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O) C[CH](C)[CH](N)[CH](C)[CH](O)[C]1(C)O; C C[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@ ](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@ H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C) C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C @@H](O)[C@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C (C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1 O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C |
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE; ERYTHROMYCYLAMINE |
| 19866 | ERO ZINC000095921425 |
2 | C7 H6 N2 O4 | InChI=1S/C7H6N2O4/c1-2-3- 4(6(11)12)8-7(13)9-5(3)10 /h2H,1H2,(H,11,12)(H2,8,9 ,10,13); HSXVSUXAHMUYQD-UHFFFAOYSA-N |
OC(=O)C1=C(C=C)C(=O)NC(=O)N1; O=C1NC(C(= O)O)=C(C(=O)N1)/C=C; C=CC1=C(NC(=O)NC1=O )C(=O)O |
5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-vinyl-orotic acid |
| 19867 | ERP CHEMBL4474951 |
4 | C24 H20 N4 O4 | InChI=1S/C24H20N4O4/c29-1 2-19-21(30)22(31)24(32-19 )28-14-27-20-18(25-13-26- 23(20)28)11-8-15-6-9-17(1 0-7-15)16-4-2-1-3-5-16/h1 -7,9-10,13-14,19,21-22,24 ,29-31H,12H2/t19-,21-,22- ,24-/m1/s1; VJQTZOVBQVSIJJ-VDEHWKIFSA-N |
c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4) [C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; OC[ CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C #Cc4ccc(cc4)c5ccccc5; OC[C@H]1O[C@H]([C@ H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc 4)c5ccccc5; c1ccc(cc1)c2ccc(cc2)C#Cc3c4c (ncn3)n(cn4)C5C(C(C(O5)CO)O)O; n1c(c2c(n c1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4cc ccc4)cc5 |
6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine |
| 19868 | ERR CHEMBL4741004 |
1 | C24 H22 N4 O3 | InChI=1S/C24H22N4O3/c1-27 -10-8-16-11-15(5-6-19(16) 27)18-14-23-25-9-7-20(28( 23)26-18)17-12-21(29-2)24 (31-4)22(13-17)30-3/h5-14 H,1-4H3; GASKYSVUBZWPCV-UHFFFAOYSA-N |
Cn1ccc2c1ccc(c2)c3cc4nccc(n4n3)c5cc(c(c( c5)OC)OC)OC; COc1cc(cc(OC)c1OC)c2ccnc3cc (nn23)c4ccc5n(C)ccc5c4 |
2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine |
| 19869 | ERS CHEMBL2042164 |
2 | C20 H24 N6 O4 | InChI=1S/C20H24N6O4/c27-1 0-14-16(28)17(29)20(30-14 )26-12-23-15-18(21-11-22- 19(15)26)25-8-6-24(7-9-25 )13-4-2-1-3-5-13/h1-5,11- 12,14,16-17,20,27-29H,6-1 0H2/t14-,16-,17-,20-/m1/s 1; FVRJZHPJEJJPPT-WVSUBDOOSA-N |
c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)C5C (C(C(O5)CO)O)O; OC[C@H]1O[C@H]([C@H](O)[ C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc 5; c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4) [C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; OC[ CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)N 4CCN(CC4)c5ccccc5; n1c(c2c(nc1)n(cn2)C3C (O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5 |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol |
| 19870 | ERT DB03199 ZINC000058638580 |
4 | C31 H37 N O11 | InChI=1S/C31H37NO11/c1-7- 31(39)12-17(43-18-11-15(3 2(3)4)25(33)13(2)42-18)20 -21(24(31)30(38)41-6)29(3 7)22-23(28(20)36)27(35)19 -14(26(22)34)9-8-10-16(19 )40-5/h8-10,13,15,17-18,2 4-25,33,36-37,39H,7,11-12 H2,1-6H3/t13-,15-,17-,18- ,24-,25+,31+/m0/s1; XSSVYBYWQBNYOH-QJIXERIWSA-N |
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O )[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cc cc5C(=O)c4c(O)c3[C@H]1C(=O)OC; CCC1(CC(c 2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C (=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O; O=C2c1c (O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)O C)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC; CC[ C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2 )N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c (O)c3[CH]1C(=O)OC; CC[C@]1(C[C@@H](c2c(c (c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C (=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C )O)N(C)C)O |
METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE; 4-METHOXY-E-RHODOMYCIN T |
| 19871 | ERU CHEMBL1232565 ZINC000014232715 |
2 | C22 H43 N O | InChI=1S/C22H43NO/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21-22 (23)24/h9-10H,2-8,11-21H2 ,1H3,(H2,23,24)/b10-9-; UAUDZVJPLUQNMU-KTKRTIGZSA-N |
CCCCCCCCC=CCCCCCCCCCCCC(N)=O; CCCCCCCC\C =C/CCCCCCCCCCCC(N)=O; CCCCCCCCC=CCCCCCCC CCCCC(=O)N; CCCCCCCC\C=C/CCCCCCCCCCCC(=O )N; O=C(N)CCCCCCCCCCC\C=C/CCCCCCCC |
(13Z)-docos-13-enamide; Erucamide; erucylamide |
| 19872 | ERV | 4 | C8 H8 N4 O | InChI=1S/C8H8N4O/c1-5-2-1 0-8-6(7(9)13)3-11-12(8)4- 5/h2-4H,1H3,(H2,9,13); ZSJDYGZWDYMLDS-UHFFFAOYSA-N |
Cc1cnc2n(c1)ncc2C(N)=O; Cc1cnc2c(cnn2c1) C(=O)N |
6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 19873 | ERW CHEMBL4210682 |
1 | C24 H30 Cl N5 O3 | InChI=1S/C24H30ClN5O3/c1- 24(2,3)29(4)20(31)14-30-1 3-16-6-5-15(11-18(16)22(3 0)32)21-19(25)12-26-23(28 -21)27-17-7-9-33-10-8-17/ h5-6,11-12,17H,7-10,13-14 H2,1-4H3,(H,26,27,28); GDENZVFEXVRWNZ-UHFFFAOYSA-N |
CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(c nc(n3)NC4CCOCC4)Cl; CN(C(=O)CN1Cc2ccc(cc 2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C |
~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide |
| 19874 | ERX CHEMBL4744318 |
1 | C22 H21 N3 O3 | InChI=1S/C22H21N3O3/c1-14 -5-7-15(8-6-14)17-13-21-2 3-10-9-18(25(21)24-17)16- 11-19(26-2)22(28-4)20(12- 16)27-3/h5-13H,1-4H3; JSNTVTRKXKWPFD-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc(C )cc4; Cc1ccc(cc1)c2cc3nccc(n3n2)c4cc(c(c (c4)OC)OC)OC |
2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine |
| 19875 | ERY CHEMBL532 DB00199 ZINC000085534336 |
28 | C37 H67 N O13 | InChI=1S/C37H67NO13/c1-14 -25-37(10,45)30(41)20(4)2 7(39)18(2)16-35(8,44)32(5 1-34-28(40)24(38(11)12)15 -19(3)47-34)21(5)29(22(6) 33(43)49-25)50-26-17-36(9 ,46-13)31(42)23(7)48-26/h 18-26,28-32,34,40-42,44-4 5H,14-17H2,1-13H3/t18-,19 -,20+,21+,22-,23+,24+,25- ,26+,28-,29+,30-,31+,32-, 34+,35-,36-,37-/m1/s1; ULGZDMOVFRHVEP-RWJQBGPGSA-N |
O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C) C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O C)(C2)C)C)C3C)C)C; CCC1C(C(C(C(=O)C(CC(C (C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC) C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C) (OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O [CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH] (C)C(=O)[CH](C)[CH](O)[C]1(C)O; CC[C@H]1 OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC )[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@ @H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@]( C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@ ]1(C)O; CC[C@@H]1[C@@]([C@@H]([C@H](C(=O )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H] (C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2 )C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H]( O3)C)N(C)C)O)(C)O)C)C)O)(C)O |
ERYTHROMYCIN A |
| 19876 | ERZ CHEMBL4210146 |
1 | C10 H13 N5 | InChI=1S/C10H13N5/c1-7-4- 11-10(12-5-7)14-9-6-13-15 (3)8(9)2/h4-6H,1-3H3,(H,1 1,12,14); XMVHLWOPQDOPRZ-UHFFFAOYSA-N |
Cc1cnc(nc1)Nc2cnn(c2C)C; Cn1ncc(Nc2ncc(C )cn2)c1C |
~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine |
| 19877 | ES0 | 2 | C7 H7 N3 O | InChI=1S/C7H7N3O/c8-7-9-4 -2-1-3-5(11)6(4)10-7/h1-3 ,11H,(H3,8,9,10); BBSYMXYQDPASMX-UHFFFAOYSA-N |
Nc1[nH]c2c(O)cccc2n1; c1cc2c(c(c1)O)[nH] c(n2)N |
2-amino-1H-benzimidazol-7-ol |
| 19878 | ES1 CHEMBL1232567 ZINC000008579890 |
6 | C9 H7 N O | InChI=1S/C9H7NO/c11-9-5-6 -10-8-4-2-1-3-7(8)9/h1-6H ,(H,10,11); PMZDQRJGMBOQBF-UHFFFAOYSA-N |
c1ccc2c(c1)c(ccn2)O; Oc1ccnc2ccccc12 | quinolin-4-ol |
| 19879 | ES2 CHEMBL1232568 ZINC000000157269 |
3 | C8 H6 Cl N O | InChI=1S/C8H6ClNO/c9-6-2- 1-5-3-8(11)10-7(5)4-6/h1- 2,4H,3H2,(H,10,11); CENVPIZOTHULGJ-UHFFFAOYSA-N |
c1cc2c(cc1Cl)NC(=O)C2; Clc1ccc2CC(=O)Nc2 c1 |
6-chloro-1,3-dihydro-2H-indol-2-one |
| 19880 | ES3 CHEMBL1232569 ZINC000008294972 |
10 | C3 H3 Br N2 | InChI=1S/C3H3BrN2/c4-3-1- 5-2-6-3/h1-2H,(H,5,6); FHZALEJIENDROK-UHFFFAOYSA-N |
c1c(nc[nH]1)Br; Brc1c[nH]cn1 | 4-bromo-1H-imidazole |
| 19881 | ES4 CHEMBL140037 ZINC000004807217 |
5 | C5 H3 Cl N4 | InChI=1S/C5H3ClN4/c6-4-3- 5(9-1-7-3)10-2-8-4/h1-2H, (H,7,8,9,10); ZKBQDFAWXLTYKS-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(ncn2)Cl; Clc1ncnc2[nH]cnc 12 |
6-chloro-9H-purine |
| 19882 | ES5 CHEMBL99408 ZINC000000163693 |
5 | C9 H8 N2 | InChI=1S/C9H8N2/c10-8-3-4 -9-7(6-8)2-1-5-11-9/h1-6H ,10H2; RJSRSRITMWVIQT-UHFFFAOYSA-N |
Nc1ccc2ncccc2c1; c1cc2cc(ccc2nc1)N | quinolin-6-amine |
| 19883 | ES6 CHEMBL53297 ZINC000008698121 |
2 | C6 H5 N O3 | InChI=1S/C6H5NO3/c8-5-4(6 (9)10)2-1-3-7-5/h1-3H,(H, 7,8)(H,9,10); UEYQJQVBUVAELZ-UHFFFAOYSA-N |
OC(=O)C1=CC=CNC1=O; C1=CNC(=O)C(=C1)C(=O )O |
2-oxo-1,2-dihydropyridine-3-carboxylic acid |
| 19884 | ES7 CHEMBL1232570 ZINC000000163724 |
11 | C8 H9 N3 | InChI=1S/C8H9N3/c1-11-7-5 -3-2-4-6(7)10-8(11)9/h2-5 H,1H3,(H2,9,10); XDFZKQJLNGNJAN-UHFFFAOYSA-N |
Cn1c2ccccc2nc1N; Cn1c(N)nc2ccccc12 | 1-methyl-1H-benzimidazol-2-amine |
| 19885 | ES8 ZINC000006509238 |
2 | C15 H11 N O3 | InChI=1S/C15H11NO3/c17-14 (18)9-19-16-15-12-7-3-1-5 -10(12)11-6-2-4-8-13(11)1 5/h1-8H,9H2,(H,17,18); PLACMAVVPYGZGF-UHFFFAOYSA-N |
O=C(O)CO\N=C3/c1ccccc1c2c3cccc2; OC(=O)C ON=C1c2ccccc2c3ccccc13; c1ccc2c(c1)-c3cc ccc3C2=NOCC(=O)O |
[(9H-fluoren-9-ylideneamino)oxy]acetic acid |
| 19886 | ES9 CHEMBL69098 ZINC000005425423 |
2 | C7 H5 Cl N2 | InChI=1S/C7H5ClN2/c8-5-1- 2-6-7(3-5)10-4-9-6/h1-4H, (H,9,10); NKLOLMQJDLMZRE-UHFFFAOYSA-N |
Clc1ccc2[nH]cnc2c1; c1cc2c(cc1Cl)nc[nH]2 | 5-chloro-1H-benzimidazole |
| 19887 | ESA DB03635 ZINC000003861350 |
9 | C2 H6 O3 S | InChI=1S/C2H6O3S/c1-2-6(3 ,4)5/h2H2,1H3,(H,3,4,5); CCIVGXIOQKPBKL-UHFFFAOYSA-N |
CCS(=O)(=O)O; O=S(=O)(O)CC; CC[S](O)(=O) =O |
ETHANESULFONIC ACID |
| 19888 | ESB ZINC000058638427 |
0 | C11 H14 N2 O4 | InChI=1S/C11H14N2O4/c1-2- 13-8-4-6(3-7(12)11(16)17) 9(14)5-10(8)15/h4-5,7,15H ,2-3,12H2,1H3,(H,16,17)/b 13-8+/t7-/m0/s1; SLIKWDKENRTLAW-AXGKHFFLSA-N |
CCN=C1C=C(C(=O)C=C1O)CC(C(=O)O)N; CCN=C1 C=C(C[CH](N)C(O)=O)C(=O)C=C1O; CC/N=C/1\ C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N; CCN=C1C =C(C[C@H](N)C(O)=O)C(=O)C=C1O; O=C1C=C(O )/C(=N/CC)C=C1CC(C(=O)O)N |
3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE |
| 19889 | ESC CHEMBL203187 ZINC000001532201 |
0 | C6 H13 N O2 S | InChI=1S/C6H13NO2S/c1-2-1 0-4-3-5(7)6(8)9/h5H,2-4,7 H2,1H3,(H,8,9)/t5-/m0/s1; GGLZPLKKBSSKCX-YFKPBYRVSA-N |
O=C(O)C(N)CCSCC; CCSCC[C@@H](C(=O)O)N; C CSCC[CH](N)C(O)=O; CCSCC[C@H](N)C(O)=O; CCSCCC(C(=O)O)N |
2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID |
| 19890 | ESD ZINC000006360463 |
0 | C4 H9 N O2 S | InChI=1S/C4H9NO2S/c5-1-2- 8-3-4(6)7/h1-3,5H2,(H,6,7 ); HMZKKJDOCRYTTH-UHFFFAOYSA-N |
C(CSCC(=O)O)N; NCCSCC(O)=O; O=C(O)CSCCN | (2-AMINO-ETHYLSULFANYL)-ACETIC ACID |
| 19891 | ESE CHEMBL1651152 ZINC000066111809 |
2 | C16 H22 O2 | InChI=1S/C16H22O2/c1-16-9 -8-12(10-13(16)4-7-15(16) 18)11-2-5-14(17)6-3-11/h2 -3,5-6,12-13,15,17-18H,4, 7-10H2,1H3/t12-,13-,15+,1 6+/m1/s1; CEOUGJNTPKXUFS-VDERGJSUSA-N |
C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(c c3)O; CC12CCC(CC1CCC2O)c3ccc(cc3)O; C[C] 12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3; C[C @]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc 3; Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C |
(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol |
| 19892 | ESF CHEMBL520733 DB12463 ZINC000003989041 |
1 | C19 H27 N3 O4 | InChI=1S/C19H27N3O4/c1-11 (2)16(23)18(25)20-12(3)17 (24)21-15-14-8-6-5-7-13(1 4)9-10-22(4)19(15)26/h5-8 ,11-12,15-16,23H,9-10H2,1 -4H3,(H,20,25)(H,21,24)/t 12-,15-,16-/m0/s1; PKXWXXPNHIWQHW-RCBQFDQVSA-N |
C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O )[C@H](C(C)C)O; CC(C)[C@H](O)C(=O)N[C@@H ](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12; C C(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O )C)O; CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH ]1C(=O)N(C)CCc2ccccc12 |
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide |
| 19893 | ESG ZINC000103540716 |
2 | C16 H24 N4 O8 S | InChI=1S/C16H24N4O8S/c1-2 -20-12(22)5-10(15(20)26)2 9-7-9(14(25)18-6-13(23)24 )19-11(21)4-3-8(17)16(27) 28/h8-10H,2-7,17H2,1H3,(H ,18,25)(H,19,21)(H,23,24) (H,27,28)/t8-,9-,10-/m0/s 1; QCPAUAAIPLHRLB-GUBZILKMSA-N |
CCN1C(=O)C[C@@H](C1=O)SC[C@@H](C(=O)NCC( =O)O)NC(=O)CCC(C(=O)O)N; CCN1C(=O)C[C@H] (SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC (O)=O)C1=O; CCN1C(=O)CC(C1=O)SCC(C(=O)NC C(=O)O)NC(=O)CCC(C(=O)O)N; CCN1C(=O)C[CH ](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC( O)=O)C1=O |
L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine |
| 19894 | ESH CHEMBL1232575 ZINC000016051885 |
1 | C26 H31 Cl N4 O | InChI=1S/C26H31ClN4O/c1-1 5(2)23-21-20-4-3-13-30(20 )24(17-7-9-18(10-8-17)25( 28)29)22(21)26(32)31(23)1 4-16-5-11-19(27)12-6-16/h 5-12,15,20-24H,3-4,13-14H 2,1-2H3,(H3,28,29)/t20-,2 1-,22-,23+,24-/m0/s1; LVAIBFBNGXNDPW-NLPWIYRPSA-N |
[H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O )Cc5ccc(cc5)Cl)C(C)C)N; [H]/N=C(\c1ccc(c c1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[ C@H](N(C3=O)Cc5ccc(cc5)Cl)C(C)C)/N; CC(C )[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc 4ccc(Cl)cc4)c5ccc(cc5)C(N)=N; CC(C)[C@@H ]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1C c4ccc(Cl)cc4)c5ccc(cc5)C(N)=N; Clc1ccc(c c1)CN2C(=O)C5C(C2C(C)C)C3N(CCC3)C5c4ccc( C(=[N@H])N)cc4 |
4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE |
| 19895 | ESI DB03136 |
6 | C9 H8 I N2 S | InChI=1S/C9H7IN2S/c10-6-2 -1-3-7-5(6)4-8(13-7)9(11) 12/h1-4H,(H3,11,12)/p+1; YERQOXAYAFWFEJ-UHFFFAOYSA-O |
c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I; NC(=[NH 2+])c1sc2cccc(I)c2c1; Ic1cccc2sc(cc12)\C (=[NH2+])N |
4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE |
| 19896 | ESJ CHEMBL443738 ZINC000002584195 |
2 | C11 H8 N2 O3 S2 | InChI=1S/C11H8N2O3S2/c14- 5-1-2-6-8(3-5)18-10(12-6) 9-13-7(4-17-9)11(15)16/h1 -3,7,14H,4H2,(H,15,16)/t7 -/m1/s1; BJGNCJDXODQBOB-SSDOTTSWSA-N |
c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O; O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2; OC(=O) [C@H]1CSC(=N1)c2sc3cc(O)ccc3n2; c1cc2c(c c1O)sc(n2)C3=NC(CS3)C(=O)O; OC(=O)[CH]1C SC(=N1)c2sc3cc(O)ccc3n2 |
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid; D-LUCIFERIN |
| 19897 | ESK CHEMBL4205248 |
1 | C27 H28 Cl N5 O4 | InChI=1S/C27H28ClN5O4/c28 -22-13-29-27(30-20-8-10-3 7-11-9-20)32-25(22)18-6-7 -19-14-33(26(36)21(19)12- 18)15-24(35)31-23(16-34)1 7-4-2-1-3-5-17/h1-7,12-13 ,20,23,34H,8-11,14-16H2,( H,31,35)(H,29,30,32)/t23- /m1/s1; MWUVKGXBEJSWSJ-HSZRJFAPSA-N |
OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC 4CCOCC4)ncc3Cl)c5ccccc5; c1ccc(cc1)C(CO) NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CC OCC5)Cl; OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O) c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5; c1ccc(cc 1)[C@@H](CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c( cnc(n4)NC5CCOCC5)Cl |
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide |
| 19898 | ESL CHEMBL193482 DB04573 ZINC000003815418 |
4 | C18 H24 O3 | InChI=1S/C18H24O3/c1-18-7 -6-13-12-5-3-11(19)8-10(1 2)2-4-14(13)15(18)9-16(20 )17(18)21/h3,5,8,13-17,19 -21H,2,4,6-7,9H2,1H3/t13- ,14-,15+,16-,17+,18+/m1/s 1; PROQIPRRNZUXQM-ZXXIGWHRSA-N |
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O; C[C]1 2CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O )[CH]2O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O) ccc34)[C@@H]1C[C@@H](O)[C@@H]2O; Oc1cc4c (cc1)C3CCC2(C(CC(O)C2O)C3CC4)C; C[C@]12C C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([ C@@H]2O)O)O |
ESTRIOL; 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL |
| 19899 | ESM CHEMBL299613 DB02342 ZINC000003818826 |
1 | C19 H26 O3 | InChI=1S/C19H26O3/c1-19-8 -7-12-13(15(19)5-6-18(19) 21)4-3-11-9-16(20)17(22-2 )10-14(11)12/h9-10,12-13, 15,18,20-21H,3-8H2,1-2H3/ t12-,13+,15-,18-,19-/m0/s 1; CQOQDQWUFQDJMK-SSTWWWIQSA-N |
COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3 CCc2cc1O; COc1cc2[C@H]3CC[C@]4(C)[C@@H]( O)CC[C@H]4[C@@H]3CCc2cc1O; CC12CCC3c4cc( c(cc4CCC3C1CCC2O)O)OC; Oc1cc4c(cc1OC)C3C CC2(C(CCC2O)C3CC4)C; C[C@]12CC[C@@H]3c4c c(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC |
1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER; 2-METHOXYESTRADIOL |
| 19900 | ESN CHEMBL4212211 |
1 | C29 H32 Cl N5 O4 | InChI=1S/C29H32ClN5O4/c1- 17-4-3-5-19(12-17)25(16-3 6)33-27(37)18(2)35-15-21- 7-6-20(13-23(21)28(35)38) 26-24(30)14-31-29(34-26)3 2-22-8-10-39-11-9-22/h3-7 ,12-14,18,22,25,36H,8-11, 15-16H2,1-2H3,(H,33,37)(H ,31,32,34)/t18-,25-/m1/s1; XHOJEECXVUMYMF-IQGLISFBSA-N |
Cc1cccc(c1)C(CO)NC(=O)C(C)N2Cc3ccc(cc3C2 =O)c4c(cnc(n4)NC5CCOCC5)Cl; C[C@@H](N1Cc 2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O) N[C@H](CO)c5cccc(C)c5; Cc1cccc(c1)[C@@H] (CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4c( cnc(n4)NC5CCOCC5)Cl; C[CH](N1Cc2ccc(cc2C 1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO) c5cccc(C)c5 |
(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide |
| 19901 | ESO CHEMBL1232577 |
0 | C18 H23 O5 P | InChI=1S/C18H23O5P/c1-18- 9-8-14-13-5-3-12(23-24(20 ,21)22)10-11(13)2-4-15(14 )16(18)6-7-17(18)19/h3,5, 10,14-16H,2,4,6-9H2,1H3,( H2,20,21,22)/t14-,15-,16+ ,18+/m1/s1; XYNRXDLLYXFCRS-CBZIJGRNSA-N |
O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3C C4)C; CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OP(= O)(O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P ](O)(O)=O)ccc34)[C@@H]1CCC2=O; C[C@]12CC [C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OP (=O)(O)O; C[C]12CC[CH]3[CH](CCc4cc(O[P]( O)(O)=O)ccc34)[CH]1CCC2=O |
O3-PHOSPHONOESTRONE |
| 19902 | ESP DB03876 |
3 | C8 H8 N3 S | InChI=1S/C8H7N3S/c9-7(10) 6-4-5-2-1-3-11-8(5)12-6/h 1-4H,(H3,9,10)/p+1; GZEJMYFXZMUAEC-UHFFFAOYSA-O |
NC(=[NH2+])c1sc2ncccc2c1; n1cccc2c1sc(c2 )\C(=[NH2+])N; c1cc2cc(sc2nc1)C(=[NH2+]) N |
THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE |
| 19903 | ESQ CHEMBL4213926 |
1 | C23 H28 Cl N5 O3 | InChI=1S/C23H28ClN5O3/c24 -20-14-25-23(26-18-3-9-31 -10-4-18)27-21(20)16-1-2- 17-15-29(22(30)19(17)13-1 6)6-5-28-7-11-32-12-8-28/ h1-2,13-14,18H,3-12,15H2, (H,25,26,27); GWFKQIHFNOHJAK-UHFFFAOYSA-N |
c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N (C2)CCN5CCOCC5; Clc1cnc(NC2CCOCC2)nc1c3c cc4CN(CCN5CCOCC5)C(=O)c4c3 |
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one |
| 19904 | ESR DB04693 ZINC000006067856 |
4 | C18 H26 O2 | InChI=1S/C18H26O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h11,13-16H,2-10H2, 1H3/t11-,13-,14+,15+,16-, 18-/m0/s1; CRDKSBHJIGNEOH-IMRIKWHGSA-N |
O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4; C[C@ ]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H] 3[C@@H]1CCC2=O; CC12CCC3C(C1CCC2=O)CCC4C 3CCC(=O)C4; C[C@]12CC[C@H]3[C@H]([C@@H]1 CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4; C[C]12 CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC 2=O |
5-ALPHA-ESTRAN-3,17-DIONE; (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE |
| 19905 | ESS | 2 | C21 H36 N4 O10 S2 | InChI=1S/C21H36N4O10S2/c1 -12(2)6-15(24-20(29)35-14 -8-21(9-14)10-25(11-21)36 (3,30)31)18(27)23-16(19(2 8)37(32,33)34)7-13-4-5-22 -17(13)26/h12-16,19,28H,4 -11H2,1-3H3,(H,22,26)(H,2 3,27)(H,24,29)(H,32,33,34 )/t13-,15-,16-,19+/m0/s1; MQSKUPXMBXNALP-QBWPOKONSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C )C[C@H](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O) =O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O) [S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H]( C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O )OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C)C[CH]( NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O) N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C (=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1 |
(1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 19906 | EST CHEMBL135 DB00783 ZINC000013520815 |
111 | C18 H24 O2 | InChI=1S/C18H24O2/c1-18-9 -8-14-13-5-3-12(19)10-11( 13)2-4-15(14)16(18)6-7-17 (18)20/h3,5,10,14-17,19-2 0H,2,4,6-9H2,1H3/t14-,15- ,16+,17+,18+/m1/s1; VOXZDWNPVJITMN-ZBRFXRBCSA-N |
CC12CCC3c4ccc(cc4CCC3C1CCC2O)O; C[C@]12C C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H] 2O)O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[ CH]1CC[CH]2O; C[C@]12CC[C@H]3[C@@H](CCc4 cc(O)ccc34)[C@@H]1CC[C@@H]2O; Oc1cc4c(cc 1)C3CCC2(C(CCC2O)C3CC4)C |
ESTRADIOL |
| 19907 | ESV CHEMBL11458 ZINC000013579814 |
2 | C12 H17 N5 | InChI=1S/C12H17N5/c1-4-12 (2,3)17-11(15-9-13)16-10- 6-5-7-14-8-10/h5-8H,4H2,1 -3H3,(H2,15,16,17); HKZNADVVGXKQDL-UHFFFAOYSA-N |
CCC(C)(C)N=C(NC#N)Nc1cccnc1; CCC(C)(C)/N =C(\NC#N)/Nc1cccnc1 |
1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine; P1075 |
| 19908 | ESW CHEMBL4206693 |
1 | C28 H30 Cl N5 O3 | InChI=1S/C28H30ClN5O3/c1- 28(2,20-6-4-3-5-7-20)33-2 4(35)17-34-16-19-9-8-18(1 4-22(19)26(34)36)25-23(29 )15-30-27(32-25)31-21-10- 12-37-13-11-21/h3-9,14-15 ,21H,10-13,16-17H2,1-2H3, (H,33,35)(H,30,31,32); OBEQPUMSPDLFGN-UHFFFAOYSA-N |
CC(C)(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c 4c(cnc(n4)NC5CCOCC5)Cl; CC(C)(NC(=O)CN1C c2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5cc ccc5 |
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide |
| 19909 | ESX DB04446 |
1 | C9 H9 N2 S | InChI=1S/C9H8N2S/c10-9(11 )8-5-6-3-1-2-4-7(6)12-8/h 1-5H,(H3,10,11)/p+1; JZWDLUGQTRKBNA-UHFFFAOYSA-O |
NC(=[NH2+])c1sc2ccccc2c1; c1ccc2c(c1)cc( s2)C(=[NH2+])N; s2c1ccccc1cc2\C(=[NH2+]) N |
BENZO[B]THIOPHENE-2-CARBOXAMIDINE |
| 19910 | ESY ZINC000058631544 |
2 | C32 H43 N3 O8 | InChI=1S/C32H43N3O8/c1-4- 22(2)26(19-36)28(37)30(39 )33-18-12-11-17-27(31(40) 42-20-24-13-7-5-8-14-24)3 5-29(38)23(3)34-32(41)43- 21-25-15-9-6-10-16-25/h5- 10,13-16,19,22-23,26-28,3 7H,4,11-12,17-18,20-21H2, 1-3H3,(H,33,39)(H,34,41)( H,35,38)/t22-,23-,26-,27- ,28+/m0/s1; ODPOWFGUTQNCGV-RIBUPYHESA-N |
CCC(C)C(C=O)C(C(=O)NCCCCC(C(=O)OCc1ccccc 1)NC(=O)C(C)NC(=O)OCc2ccccc2)O; CC[C@H]( C)[C@H](C=O)[C@H](C(=O)NCCCC[C@@H](C(=O) OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccccc 2)O; CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N CCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1 )C(=O)OCc2ccccc2; CC[CH](C)[CH](C=O)[CH] (O)C(=O)NCCCC[CH](NC(=O)[CH](C)NC(=O)OCc 1ccccc1)C(=O)OCc2ccccc2; O=CC(C(C)CC)C(O )C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC( =O)OCc2ccccc2)C |
benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate |
| 19911 | ESZ CHEMBL1627335 ZINC000005764473 |
2 | C18 H23 Br O2 | InChI=1S/C18H23BrO2/c1-18 -7-6-13-12-5-3-11(20)8-10 (12)2-4-14(13)15(18)9-16( 19)17(18)21/h3,5,8,13-17, 20-21H,2,4,6-7,9H2,1H3/t1 3-,14-,15+,16-,17+,18+/m1 /s1; ICCJJRSEGGYXMX-ZXXIGWHRSA-N |
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O; C[C@ ]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1 C[C@@H](Br)[C@@H]2O; C[C@]12CC[C@@H]3c4c cc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br) O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH] 1C[CH](Br)[CH]2O; BrC4CC3C2C(c1ccc(O)cc1 CC2)CCC3(C)C4O |
(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol |
| 19912 | ET CHEMBL48166 DB17031 ZINC000000119632 |
41 | C21 H20 N3 | InChI=1S/C21H19N3/c1-2-24 -20-13-16(23)9-11-18(20)1 7-10-8-15(22)12-19(17)21( 24)14-6-4-3-5-7-14/h3-13, 23H,2,22H2,1H3/p+1; QTANTQQOYSUMLC-UHFFFAOYSA-O |
CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N; CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4 ; c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4 )CC)N |
ETHIDIUM |
| 19913 | ET0 DB07723 ZINC000000195148 |
1 | C12 H13 N O3 | InChI=1S/C12H13NO3/c1-16- 9-3-4-11-10(6-9)8(7-13-11 )2-5-12(14)15/h3-4,6-7,13 H,2,5H2,1H3,(H,14,15); ZLSZCJIWILJKMR-UHFFFAOYSA-N |
COc1ccc2c(c1)c(c[nH]2)CCC(=O)O; COc1ccc2 [nH]cc(CCC(O)=O)c2c1; O=C(O)CCc2c1cc(OC) ccc1nc2 |
3-(5-methoxy-1H-indol-3-yl)propanoic acid |
| 19914 | ET1 CHEMBL1232583 DB07724 ZINC000039202807 |
5 | C19 H19 N O6 S | InChI=1S/C19H19NO6S/c1-25 -14-4-7-16(8-5-14)27(23,2 4)20-12-13(3-10-19(21)22) 17-11-15(26-2)6-9-18(17)2 0/h4-9,11-12H,3,10H2,1-2H 3,(H,21,22); YMPALHOKRBVHOJ-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC) CCC(=O)O; COc1ccc(cc1)[S](=O)(=O)n2cc(CC C(O)=O)c3cc(OC)ccc23; O=S(=O)(c1ccc(OC)c c1)n3c2ccc(OC)cc2c(c3)CCC(=O)O |
3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid |
| 19915 | ET2 ZINC000054405088 |
2 | C7 H6 F N3 | InChI=1S/C7H6FN3/c8-4-1-2 -5-6(3-4)11-7(9)10-5/h1-3 H,(H3,9,10,11); MKYGXXIXMHTQFA-UHFFFAOYSA-N |
Nc1[nH]c2cc(F)ccc2n1; c1cc2c(cc1F)[nH]c( n2)N |
6-fluoro-1H-benzimidazol-2-amine |
| 19916 | ET3 CHEMBL4300557 ZINC000068202727 |
1 | C30 H42 N2 O9 | InChI=1S/C30H42N2O9/c1-5- 22-23(19-28(35)32(11-13-3 7-2)12-14-38-3)29(25(34)2 0-24(22)33)30(36)21-6-7-2 6(27(18-21)39-4)41-17-10- 31-8-15-40-16-9-31/h6-7,1 8,20,33-34H,5,8-17,19H2,1 -4H3; VFUXSYAXEKYYMB-UHFFFAOYSA-N |
CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c( OC)c2)c1CC(=O)N(CCOC)CCOC; CCc1c(cc(c(c1 CC(=O)N(CCOC)CCOC)C(=O)c2ccc(c(c2)OC)OCC N3CCOCC3)O)O |
2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide |
| 19917 | ET4 ZINC000095628003 |
9 | C40 H54 O2 | InChI=1S/C40H54O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-21,2 3,35-36,41-42H,25-28H2,1- 10H3/b12-11+,17-13+,18-14 +,23-21+,29-15+,30-16+,31 -19+,32-20+/t35-,36-/m1/s 1; HNYJHQMUSVNWPV-DRCJTWAYSA-N |
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/ C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C @H](CC2(C)C)O)C)/C)/C; CC(=CC=CC=C(C)C=C C=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C )C=CC2=C(C)C[CH](O)CC2(C)C; CC(=C/C=C/C= C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1( C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2 (C)C; CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(= CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O) C)C)C |
(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol; Diatoxanthin |
| 19918 | ET5 | 1 | C10 H14 N4 O7 S | InChI=1S/C10H14N4O7S/c11- 2-6-1-7(9-3-12-5-20-9)8(4 -14(6)10(15)16)13-21-22(1 7,18)19/h1,3,5-6,8,13H,2, 4,11H2,(H,15,16)(H,17,18, 19)/t6-,8-/m0/s1; ABKLGTMGWHFUKR-XPUUQOCRSA-N |
NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O )c2ocnc2; c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O )O)C(=O)O)CN; c1c(ocn1)C2=C[C@H](N(C[C@@ H]2NOS(=O)(=O)O)C(=O)O)CN; NC[C@@H]1C=C( [C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2 |
(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid |
| 19919 | ET6 | 2 | C21 H36 N4 O10 S2 | InChI=1S/C21H36N4O10S2/c1 -12(2)6-15(24-20(29)35-14 -8-21(9-14)10-25(11-21)36 (3,30)31)18(27)23-16(19(2 8)37(32,33)34)7-13-4-5-22 -17(13)26/h12-16,19,28H,4 -11H2,1-3H3,(H,22,26)(H,2 3,27)(H,24,29)(H,32,33,34 )/t13-,15-,16-,19-/m0/s1; MQSKUPXMBXNALP-FJXLLPKBSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C @@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3) S(=O)(=O)C; CC(C)C[CH](NC(=O)OC1CC2(C1)C N(C2)[S](C)(=O)=O)C(=O)N[CH](C[CH]3CCNC3 =O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(= O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[C@ @H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)= O; O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C )C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1 |
(1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 19920 | ET7 ZINC000064666648 |
2 | C23 H19 F N2 O2 S | InChI=1S/C23H19FN2O2S/c1- 2-26-19-12-11-17(25-22(27 )13-15-7-9-16(24)10-8-15) 14-21(19)29-20-6-4-3-5-18 (20)23(26)28/h3-12,14H,2, 13H2,1H3,(H,25,27); HMFFZASNCXIJTL-UHFFFAOYSA-N |
CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc( cc4)F; CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4c cc(F)cc4)ccc13 |
~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide |
| 19921 | ET8 CHEMBL4101302 |
1 | C18 H13 N3 | InChI=1S/C18H13N3/c1-2-4- 14(5-3-1)18-16-12-15(6-7- 17(16)20-21-18)13-8-10-19 -11-9-13/h1-12H,(H,20,21); JSIJZTBLHULTDZ-UHFFFAOYSA-N |
c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4; c1ccc (cc1)c2c3cc(ccc3[nH]n2)c4ccncc4; [nH]1nc (c2ccccc2)c3cc(ccc13)c4ccncc4 |
3-phenyl-5-(pyridin-4-yl)-1H-indazole |
| 19922 | ET9 | 8 | C12 H18 N5 O12 P3 | InChI=1S/C12H18N5O12P3/c1 -5-6(3-27-31(23,24)29-32( 25,26)28-30(20,21)22)8(18 )2-7(5)17-4-14-9-10(17)15 -12(13)16-11(9)19/h4,6-8, 18H,1-3H2,(H,23,24)(H,25, 26)(H2,20,21,22)(H3,13,15 ,16,19)/t6-,7-,8-/m0/s1; YMBBDUCQYPKKJK-FXQIFTODSA-N |
C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O )O)n2cnc3c2NC(=NC3=O)N; C=C1[C@H](C[C@@H ]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O) n2cnc3c2NC(=NC3=O)N; NC1=NC(=O)c2ncn([CH ]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[ P](O)(O)=O)C3=C)c2N1; NC1=NC(=O)c2ncn([C @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)( =O)O[P](O)(O)=O)C3=C)c2N1 |
[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate; Entecavir 5'-triphosphate |
| 19923 | ETA CHEMBL104943 DB03994 ZINC000008214617 |
21 | C2 H7 N O | InChI=1S/C2H7NO/c3-1-2-4/ h4H,1-3H2; HZAXFHJVJLSVMW-UHFFFAOYSA-N |
NCCO; OCCN; C(CO)N | ETHANOLAMINE |
| 19924 | ETB ZINC000058638665 |
1 | C20 H34 N7 O16 P3 | InChI=1S/C20H34N7O16P3/c1 -20(2,15(30)18(31)23-5-4- 11(28)22-3)7-40-46(37,38) 43-45(35,36)39-6-10-14(42 -44(32,33)34)13(29)19(41- 10)27-9-26-12-16(21)24-8- 25-17(12)27/h8-10,13-15,1 9,29-30H,4-7H2,1-3H3,(H,2 2,28)(H,23,31)(H,35,36)(H ,37,38)(H2,21,24,25)(H2,3 2,33,34)/t10-,13-,14-,15+ ,19-/m1/s1; SJVFOTSCUDUYRA-BUQKYKDUSA-N |
CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H] 1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O) OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC)O; CC(C )(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3 c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC) O; CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@]( O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H]( O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P ](O)(O)=O)n2cnc3c(N)ncnc23; O=C(NC)CCNC( =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O |
Ethyl Coenzyme A; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate |
| 19925 | ETC CHEMBL282489 ZINC000003940885 |
4 | C22 H24 O2 | InChI=1S/C22H24O2/c1-3-13 -9-15-11-17(23)6-8-20(15) 22-14(4-2)10-16-12-18(24) 5-7-19(16)21(13)22/h5-8,1 1-14,23-24H,3-4,9-10H2,1- 2H3/t13-,14-/m1/s1; MASYAWHPJCQLSW-ZIAGYGMSSA-N |
CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O; C C[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@ H]3CC; CC[CH]1Cc2cc(O)ccc2C3=C1c4ccc(O)c c4C[CH]3CC; CC[C@@H]1Cc2cc(ccc2C3=C1c4cc c(cc4C[C@H]3CC)O)O; Oc4cc3c(C2=C(c1ccc(O )cc1CC2CC)C(CC)C3)cc4 |
(R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL |
| 19926 | ETD | 0 | C2 H2 | InChI=1/C2H2/c1-2/h1-2H; HSFWRNGVRCDJHI-UHFFFAOYAY |
C#C | ETHENYLENE GROUP |
| 19927 | ETE CHEMBL1232586 DB04332 ZINC000001580161 |
0 | C9 H20 O5 | InChI=1S/C9H20O5/c1-11-4- 5-13-8-9-14-7-6-12-3-2-10 /h10H,2-9H2,1H3; ZNYRFEPBTVGZDN-UHFFFAOYSA-N |
COCCOCCOCCOCCO; O(C)CCOCCOCCOCCO | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL |
| 19928 | ETF CHEMBL116675 DB03226 ZINC000003860799 |
59 | C2 H3 F3 O | InChI=1S/C2H3F3O/c3-2(4,5 )1-6/h6H,1H2; RHQDFWAXVIIEBN-UHFFFAOYSA-N |
OCC(F)(F)F; FC(F)(F)CO; C(C(F)(F)F)O | TRIFLUOROETHANOL |
| 19929 | ETG | 1 | C29 H41 N3 O5 S | InChI=1S/C29H41N3O5S/c1-3 2(2)26-7-3-6-25-24(26)5-4 -8-27(25)38(34,35)31-10-1 2-37-14-13-36-11-9-30-28( 33)29-18-21-15-22(19-29)1 7-23(16-21)20-29/h3-8,21- 23,31H,9-20H2,1-2H3,(H,30 ,33)/t21-,22+,23-,29-; BPWBIQJYXZSEKW-SJNZTUBNSA-N |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCN C(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C 4; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCC NC(=O)C34CC5CC(C3)CC(C5)C4; O=S(=O)(c2c1 cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4C C(CC(C3)C4)C5 |
(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| 19930 | ETH | 0 | C2 H5 | InChI=1/C2H6/c1-2/h1-2H3; OTMSDBZUPAUEDD-UHFFFAOYAK |
C[CH2]; [CH2]C; CC | ETHYL GROUP |
| 19931 | ETI | 6 | C2 H5 I | InChI=1S/C2H5I/c1-2-3/h2H 2,1H3; HVTICUPFWKNHNG-UHFFFAOYSA-N |
ICC; CCI | IODOETHANE |
| 19932 | ETJ CHEMBL100 ZINC000000001224 |
1 | C16 H18 N2 O3 | InChI=1S/C16H18N2O3/c1-16 (2)15(20)14(18-7-3-4-13(1 8)19)11-8-10(9-17)5-6-12( 11)21-16/h5-6,8,14-15,20H ,3-4,7H2,1-2H3/t14-,15+/m 1/s1; TVZCRIROJQEVOT-CABCVRRESA-N |
CC1([C@H]([C@@H](c2cc(ccc2O1)C#N)N3CCCC3 =O)O)C; CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CC CC3=O)C#N; CC1(C)Oc2ccc(cc2[C@H]([C@@H]1 O)N3CCCC3=O)C#N; CC1(C(C(c2cc(ccc2O1)C#N )N3CCCC3=O)O)C |
(3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile; Levcromakalim |
| 19933 | ETK | 4 | C23 H27 F3 N2 O4 S2 | InChI=1S/C23H27F3N2O4S2/c 24-17-18(25)22(34(27,31)3 2)20(28-16-6-4-2-1-3-5-7- 16)19(26)21(17)33-13-12-1 4-8-10-15(11-9-14)23(29)3 0/h8-11,16,28H,1-7,12-13H 2,(H,29,30)(H2,27,31,32); NSPLIZZJJJBIDP-UHFFFAOYSA-N |
c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)N C3CCCCCCC3)F)C(=O)O; N[S](=O)(=O)c1c(F)c (F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCC C3 |
4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
| 19934 | ETL | 1 | C23 H24 Cl N5 O2 | InChI=1S/C23H24ClN5O2/c24 -16-7-5-15(6-8-16)23(11-1 -2-12-23)22(31)29-13-3-4- 19(29)21(30)27-20-10-9-17 -18(26-20)14-25-28-17/h5- 10,14,19H,1-4,11-13H2,(H, 25,28)(H,26,27,30)/t19-/m 1/s1; IDPXNSVWJPGGFG-LJQANCHMSA-N |
Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc 1ccc2[NH]ncc2n1; Clc1ccc(cc1)C2(CCCC2)C( =O)N3CCC[CH]3C(=O)Nc4ccc5[nH]ncc5n4; c1c c(ccc1C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4 ccc5c(n4)cn[nH]5)Cl; c1cc(ccc1C2(CCCC2)C (=O)N3CCCC3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl; Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C( =O)Nc4ccc5[nH]ncc5n4 |
1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide |
| 19935 | ETM CHEMBL136145 DB01803 ZINC000005299036 |
31 | C5 H14 N S | InChI=1S/C5H13NS/c1-6(2,3 )4-5-7/h4-5H2,1-3H3/p+1; VFUGTBZQGUVGEX-UHFFFAOYSA-O |
SCC[N+](C)(C)C; C[N+](C)(C)CCS | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL |
| 19936 | ETN CHEMBL1232589 DB02396 ZINC000002031662 |
3 | C3 H9 N | InChI=1S/C3H9N/c1-3-4-2/h 4H,3H2,1-2H3; LIWAQLJGPBVORC-UHFFFAOYSA-N |
N(CC)C; CCNC | METHYLETHYLAMINE |
| 19937 | ETO | 0 | C3 H6 O2 | InChI=1/C3H6O2/c1-2-5-3-4 /h3H,2H2,1H3; WBJINCZRORDGAQ-UHFFFAOYAO |
O=COCC; CCOC=O | ETHOXYCARBONYL GROUP |
| 19938 | ETP CHEMBL113381 DB02858 ZINC000169748478 |
2 | C16 H14 B N O6 S3 | InChI=1S/C16H14BNO6S3/c19 -17(20)12-5-4-6-13(9-12)1 8-27(23,24)16-10-15(11-25 -16)26(21,22)14-7-2-1-3-8 -14/h1-11,18-20H; YZOKHYPIQNIFRQ-UHFFFAOYSA-N |
OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O) (=O)c3ccccc3)c1; O=S(=O)(c1csc(c1)S(=O)( =O)Nc2cccc(B(O)O)c2)c3ccccc3; B(c1cccc(c 1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)( O)O |
3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID |
| 19939 | ETQ CHEMBL8946 DB15492 ZINC000000001395 |
2 | C17 H25 Cl N2 O3 | InChI=1S/C17H25ClN2O3/c1- 4-11-9-13(18)16(23-3)14(1 5(11)21)17(22)19-10-12-7- 6-8-20(12)5-2/h9,12,21H,4 -8,10H2,1-3H3,(H,19,22)/t 12-/m0/s1; AADCDMQTJNYOSS-LBPRGKRZSA-N |
CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2O C; CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl ; CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2C C)OC)Cl; Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC )CCC2)CC; CCN1CCC[CH]1CNC(=O)c2c(O)c(CC) cc(Cl)c2OC |
3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide |
| 19940 | ETR CHEMBL418471 DB03917 ZINC000012504028 |
1 | C22 H33 N O | InChI=1S/C22H33NO/c1-7-23 -21(24)16-18(3)11-8-10-17 (2)13-14-20-19(4)12-9-15- 22(20,5)6/h8,10-11,13-14, 16H,7,9,12,15H2,1-6H3,(H, 23,24)/b11-8+,14-13+,17-1 0+,18-16+; WKYDOCGICAMTKE-NBIQJRODSA-N |
CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C )C; CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1= C(CCCC1(C)C)C; O=C(NCC)\C=C(\C=C\C=C(\C= C\C1=C(CCCC1(C)C)C)C)C; CCNC(=O)C=C(C)C= CC=C(C)C=CC1=C(CCCC1(C)C)C; CCNC(=O)/C=C (C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
N-ETHYL RETINAMIDE |
| 19941 | ETS CHEMBL218490 DB00869 ZINC000001530621 |
7 | C10 H16 N2 O4 S3 | InChI=1S/C10H16N2O4S3/c1- 3-12-8-4-6(2)18(13,14)10- 7(8)5-9(17-10)19(11,15)16 /h5-6,8,12H,3-4H2,1-2H3,( H2,11,15,16)/t6-,8-/m0/s1; IAVUPMFITXYVAF-XPUUQOCRSA-N |
O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N; CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C ; CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S( =O)(=O)N)C; CCN[CH]1C[CH](C)[S](=O)(=O)c 2sc(cc12)[S](N)(=O)=O; CCN[C@H]1C[C@H](C )[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O |
(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE; Dorzolamide |
| 19942 | ETT CHEMBL1232591 ZINC000058660662 |
1 | C21 H27 N O8 | InChI=1S/C21H27NO8/c1-11- 6-8-13(9-7-11)4-3-5-14-17 (26)16(22-12(2)24)20(18(2 7)15(25)10-23)30-19(14)21 (28)29/h3-4,6-9,15-18,20, 23,25-27H,5,10H2,1-2H3,(H ,22,24)(H,28,29)/b4-3+/t1 5-,16-,17+,18-,20-/m1/s1; CCPSTGRFUHTVNN-ZSEVYCOTSA-N |
CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H] (O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2; Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H ]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O; Cc1c cc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO) O)O)C(=O)O; CC(=O)N[CH]1[CH](O)C(=C(O[CH ]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc 2; O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O) C=1C\C=C\c2ccc(cc2)C |
5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid; 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid |
| 19943 | ETU CHEMBL4513991 ZINC000584905540 |
2 | C24 H30 Cl N7 O2 | InChI=1S/C24H30ClN7O2/c1- 17-23(33)29(2)13-14-30(17 )15-16-34-20-5-3-18(4-6-2 0)19-9-11-31(12-10-19)22- 8-7-21-26-27-24(25)32(21) 28-22/h3-8,17,19H,9-16H2, 1-2H3/t17-/m1/s1; IPCCFHHXDRGUOQ-QGZVFWFLSA-N |
C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC 3)c4ccc5nnc(n5n4)Cl)C; C[C@H]1N(CCOc2ccc (cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C 1=O; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC 3)c4ccc5nnc(n5n4)Cl)C; C[CH]1N(CCOc2ccc( cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1 =O |
(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone |
| 19944 | ETV CHEMBL885 DB00879 ZINC000003629271 |
2 | C8 H10 F N3 O3 S | InChI=1S/C8H10FN3O3S/c9-4 -1-12(8(14)11-7(4)10)5-3- 16-6(2-13)15-5/h1,5-6,13H ,2-3H2,(H2,10,11,14)/t5-, 6+/m0/s1; XQSPYNMVSIKCOC-NTSWFWBYSA-N |
C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F; C1[C@H] (O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F; FC=1C( =NC(=O)N(C=1)C2OC(SC2)CO)N; NC1=NC(=O)N( C=C1F)[CH]2CS[CH](CO)O2; NC1=NC(=O)N(C=C 1F)[C@@H]2CS[C@H](CO)O2 |
4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE; 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; EMTRIVA |
| 19945 | ETW | 1 | C29 H21 N O6 | InChI=1S/C29H21NO6/c1-16- 2-4-17(5-3-16)15-30-28(33 )18-6-9-21(24(12-18)29(34 )35)27-22-10-7-19(31)13-2 5(22)36-26-14-20(32)8-11- 23(26)27/h2-14,31H,15H2,1 H3,(H,30,33)(H,34,35); ZZMIQNRGHIJJKN-UHFFFAOYSA-N |
Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C 4C=CC(=O)C=C4Oc5c3ccc(c5)O; Cc1ccc(CNC(= O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5 cc(O)ccc35)cc1 |
5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid |
| 19946 | ETX CHEMBL119596 DB02249 ZINC000001648262 |
2 | C4 H10 O2 | InChI=1S/C4H10O2/c1-2-6-4 -3-5/h5H,2-4H2,1H3; ZNQVEEAIQZEUHB-UHFFFAOYSA-N |
OCCOCC; CCOCCO | 2-ETHOXYETHANOL |
| 19947 | ETY CHEMBL108475 ZINC000001690956 |
4 | C8 H10 O | InChI=1S/C8H10O/c1-2-7-3- 5-8(9)6-4-7/h3-6,9H,2H2,1 H3; HXDOZKJGKXYMEW-UHFFFAOYSA-N |
CCc1ccc(O)cc1; Oc1ccc(cc1)CC; CCc1ccc(cc 1)O |
4-ethylphenol |
| 19948 | ETZ CHEMBL16264 DB13598 ZINC000001657408 |
0 | C4 H10 O | InChI=1S/C4H10O/c1-3-5-4- 2/h3-4H2,1-2H3; RTZKZFJDLAIYFH-UHFFFAOYSA-N |
CCOCC; ethoxyethane | diethyl ether |
| 19949 | EU | 6 | Eu | InChI=1S/Eu/q+2; MGVUQZZTJGLWJV-UHFFFAOYSA-N |
[Eu+2]; [Eu++] | EUROPIUM ION |
| 19950 | EU0 | 0 | C6 H14 N3 O2 | InChI=1S/C6H13N3O2/c1-3(2 )4(5(10)11)9-6(7)8/h3-4H, 1-2H3,(H,10,11)(H4,7,8,9) /p+1/t4-/m0/s1; KRDSZDZVHLBUMZ-BYPYZUCNSA-O |
CC(C)[CH](NC(N)=[NH2+])C(O)=O; CC(C)[C@@ H](C(=O)O)NC(=[NH2+])N; CC(C)[C@H](NC(N) =[NH2+])C(O)=O; CC(C)C(C(=O)O)NC(=[NH2+] )N |
1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine |
| 19951 | EU1 | 1 | C24 H28 Cl N3 O7 S | InChI=1S/C24H28ClN3O7S/c1 -24(23(30)27-31,36(3,32)3 3)9-11-28-10-8-18(13-21(2 8)29)17-4-6-19(7-5-17)35- 15-16-12-20(25)22(34-2)26 -14-16/h4-8,12,14,31H,9-1 1,13,15H2,1-3H3,(H,27,30) /t24-/m1/s1; CDFIGPHKVBKXMP-XMMPIXPASA-N |
CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3 )OC)Cl)(C(=O)NO)S(=O)(=O)C; C[C@@](CCN1C C=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)( C(=O)NO)S(=O)(=O)C; COc1ncc(COc2ccc(cc2) C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(= O)C3)cc1Cl; COc1ncc(COc2ccc(cc2)C3=CCN(C C[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc 1Cl; COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CC C(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl |
(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide |
| 19952 | EU2 CHEMBL4204392 |
1 | C17 H17 Cl N4 O2 | InChI=1S/C17H17ClN4O2/c18 -14-9-20-17(21-12-3-5-24- 6-4-12)22-15(14)10-1-2-11 -8-19-16(23)13(11)7-10/h1 -2,7,9,12H,3-6,8H2,(H,19, 23)(H,20,21,22); GIZKBEAJKWOWLS-UHFFFAOYSA-N |
c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N C2; Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4 c3 |
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one |
| 19953 | EU3 | 4 | Eu | InChI=1S/Eu/q+3; LNBHUCHAFZUEGJ-UHFFFAOYSA-N |
[Eu+3] | EUROPIUM (III) ION |
| 19954 | EU4 CHEMBL4247506 |
2 | C26 H19 F3 N6 | InChI=1S/C26H19F3N6/c1-15 (2)35-25-23(24(30)32-14-3 3-25)21(34-35)10-9-16-5-3 -6-17-12-22(31-13-20(16)1 7)18-7-4-8-19(11-18)26(27 ,28)29/h3-8,11-15H,1-2H3, (H2,30,32,33); OFBWCZMTFNTSHE-UHFFFAOYSA-N |
CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5ccc c(c5)C(F)(F)F)c(ncn2)N; c34c(C#Cc2c1c(nc nc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C( F)(F)F; CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4c ccc(c4)C(F)(F)F)c5c(N)ncnc15 |
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 19955 | EU5 CHEMBL4559358 |
1 | C26 H36 Cl N7 O4 S | InChI=1S/C26H36ClN7O4S/c2 7-21-11-10-19(15-28)20(14 -21)16-32-24(35)23-9-5-13 -34(23)25(36)22(8-4-12-31 -26(29)30)33-39(37,38)17- 18-6-2-1-3-7-18/h1-3,6-7, 10-11,14,22-23,33H,4-5,8- 9,12-13,15-17,28H2,(H,32, 35)(H4,29,30,31)/t22-,23- /m0/s1; MWLLGEVAEDIFRC-GOTSBHOMSA-N |
NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH] (CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3; NCc1c cc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C CCNC(N)=N)N[S](=O)(=O)Cc3ccccc3; [H]/N=C (\N)/NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc 2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3; c1ccc (cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC 2C(=O)NCc3cc(ccc3CN)Cl |
(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide |
| 19956 | EU7 | 0 | C12 H21 N | InChI=1S/C12H21N/c1-8(13) 12-5-9-2-10(6-12)4-11(3-9 )7-12/h8-11H,2-7,13H2,1H3 /t8-,9-,10+,11-,12-/m0/s1; UBCHPRBFMUDMNC-SVNGYHJRSA-N |
C[CH](N)C12CC3CC(CC(C3)C1)C2; CC(N)C12CC 3CC(C1)CC(C2)C3; C[C@H](N)C12CC3CC(CC(C3 )C1)C2; CC(C12CC3CC(C1)CC(C3)C2)N; C[C@@ H](C12CC3CC(C1)CC(C3)C2)N |
(1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine; S-RIMANTADINE |
| 19957 | EU9 | 6 | C21 H26 N7 O7 S | InChI=1S/C21H25N7O7S/c22- 12(21(31)32)5-6-36(7-11-3 -1-2-4-13(11)28(33)34)8-1 4-16(29)17(30)20(35-14)27 -10-26-15-18(23)24-9-25-1 9(15)27/h1-4,9-10,12,14,1 6-17,20,29-30H,5-8,22H2,( H2-,23,24,25,31,32)/p+1/t 12-,14-,16-,17-,20-,36-/m 1/s1; UTGYKEAAXXLVQJ-OUPAZNFWSA-O |
N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n 2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)= O; c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C( C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O; N[C@H]( CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O) n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O) =O; c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[ C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc 4N)O)O)N(=O)=O |
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium |
| 19958 | EUA CHEMBL4597142 |
3 | C42 H50 N8 O6 S | InChI=1S/C42H50N8O6S/c43- 28-32-6-8-33(9-7-32)29-44 -41(53)37-26-30-10-14-34( 15-11-30)45-39(51)18-20-4 9-22-24-50(25-23-49)21-19 -40(52)46-35-16-12-31(13- 17-35)27-38(42(54)47-37)4 8-57(55,56)36-4-2-1-3-5-3 6/h1-17,37-38,48H,18-29,4 3H2,(H,44,53)(H,45,51)(H, 46,52)(H,47,54)/t37-,38+/ m0/s1; AFXLLOQEGPNGRX-QPPIDDCLSA-N |
c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC (=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2 =O)C(=O)NCc6ccc(cc6)CN)CC4; NCc1ccc(CNC( =O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(= O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C( =O)N2)cc5)cc3)cc1; NCc1ccc(cc1)CNC(=O)C1 Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS (=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2; NC c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(C C4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccc cc6)C(=O)N2)cc5)cc3)cc1; c1ccc(cc1)S(=O) (=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)N c5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)C C4 |
(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
| 19959 | EUB CHEMBL4468228 |
4 | C15 H11 N3 O S | InChI=1S/C15H11N3OS/c16-8 -10-1-3-11(4-2-10)9-19-12 -5-6-13-14(7-12)20-15(17) 18-13/h1-7H,9H2,(H2,17,18 ); ZIROAUYIWZSHKG-UHFFFAOYSA-N |
c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N; Nc1sc 2cc(OCc3ccc(cc3)C#N)ccc2n1 |
4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile |
| 19960 | EUD ZINC000058638637 |
0 | C15 H26 | InChI=1S/C15H26/c1-11(2)1 3-7-9-15(4)8-5-6-12(3)14( 15)10-13/h12-14H,1,5-10H2 ,2-4H3/t12-,13+,14+,15-/m 1/s1; DJLBUNMUAZWONS-CBBWQLFWSA-N |
C=C(\C1CCC2(CCCC(C2C1)C)C)C; C[C@@H]1CCC [C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C; CC1CC C[C@]2([C@H]1C[C@H](CC2)C(=C)C)C; CC1CCC C2(C1CC(CC2)C(=C)C)C; C[CH]1CCC[C]2(C)CC [CH](C[CH]12)C(C)=C |
EUDESMANE CATION |
| 19961 | EUE CHEMBL432942 ZINC000000129448 |
4 | C8 H8 N2 O2 S2 | InChI=1S/C8H8N2O2S2/c1-14 (11,12)5-2-3-6-7(4-5)13-8 (9)10-6/h2-4H,1H3,(H2,9,1 0); ZYHNHJAMVNINSY-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccc2nc(N)sc2c1; CS(=O)(=O) c1ccc2c(c1)sc(n2)N |
6-methylsulfonyl-1,3-benzothiazol-2-amine |
| 19962 | EUF CHEMBL4635138 ZINC000139000010 |
1 | C9 H9 N S3 | InChI=1S/C9H9NS3/c1-2-11- 13-9-10-7-5-3-4-6-8(7)12- 9/h3-6H,2H2,1H3; JJOOBYVUSPDHJX-UHFFFAOYSA-N |
CCSSc1sc2ccccc2n1; CCSSc1nc2ccccc2s1 | 2-(ethyldisulfanyl)-1,3-benzothiazole |
| 19963 | EUG CHEMBL193598 ZINC000000391122 |
19 | C10 H12 O2 | InChI=1S/C10H12O2/c1-3-4- 8-5-6-9(11)10(7-8)12-2/h3 -7,11H,1-2H3/b4-3+; BJIOGJUNALELMI-ONEGZZNKSA-N |
C/C=C/c1ccc(c(c1)OC)O; COc1cc(C=CC)ccc1O ; Oc1ccc(cc1OC)/C=C/C; CC=Cc1ccc(c(c1)OC )O; COc1cc(\C=C\C)ccc1O |
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol; Isoeugenol |
| 19964 | EUH CHEMBL95463 ZINC000002567167 |
4 | C8 H5 F3 N2 S2 | InChI=1S/C8H5F3N2S2/c9-8( 10,11)15-4-1-2-5-6(3-4)14 -7(12)13-5/h1-3H,(H2,12,1 3); PBRVVEXJMLEKMJ-UHFFFAOYSA-N |
c1cc2c(cc1SC(F)(F)F)sc(n2)N; Nc1sc2cc(SC (F)(F)F)ccc2n1 |
6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine |
| 19965 | EUI CHEMBL2146883 DB05239 ZINC000060325170 |
4 | C21 H21 F3 I N3 O2 | InChI=1S/C21H21F3IN3O2/c2 2-14-6-5-13(19(18(14)24)2 7-16-7-4-12(25)9-15(16)23 )20(29)28-10-21(30,11-28) 17-3-1-2-8-26-17/h4-7,9,1 7,26-27,30H,1-3,8,10-11H2 /t17-/m0/s1; BSMCAPRUBJMWDF-KRWDZBQOSA-N |
c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C 3)([C@@H]4CCCCN4)O; OC1(CN(C1)C(=O)c2ccc (F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4; OC1( CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[ C@@H]4CCCCN4; c1cc(c(cc1I)F)Nc2c(ccc(c2F )F)C(=O)N3CC(C3)(C4CCCCN4)O; O=C(c2ccc(F )c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4 |
[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE |
| 19966 | EUJ CHEMBL5279916 ZINC000150344366 |
19 | C25 H49 O19 P3 | InChI=1S/C25H49O19P3/c1-3 -5-7-9-11-13-18(26)39-15- 17(41-19(27)14-12-10-8-6- 4-2)16-40-47(37,38)44-25- 21(29)23(42-45(31,32)33)2 0(28)24(22(25)30)43-46(34 ,35)36/h17,20-25,28-30H,3 -16H2,1-2H3,(H,37,38)(H2, 31,32,33)(H2,34,35,36)/t1 7-,20-,21-,22-,23-,24+,25 -/m1/s1; QXHVLVSULWMTCV-DICZBTHZSA-N |
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]( [C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O )(O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@ H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P ](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C @H]1O)OC(=O)CCCCCCC; C1(C(C(C(C(C1O)OP(O )(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(= O)CCCCCCC)OC(CCCCCCC)=O; CCCCCCCC(=O)OC[ CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O )(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O C(=O)CCCCCCC; CCCCCCCC(=O)OCC(COP(=O)(O) OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O )OC(=O)CCCCCCC |
(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate |
| 19967 | EUK CHEMBL4439011 |
4 | C14 H10 Cl2 N2 S2 | InChI=1S/C14H10Cl2N2S2/c1 5-10-3-1-8(5-11(10)16)7-1 9-9-2-4-12-13(6-9)20-14(1 7)18-12/h1-6H,7H2,(H2,17, 18); MEVVEKKHDRENAE-UHFFFAOYSA-N |
Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1; c1cc (c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl |
6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine |
| 19968 | EUL ZINC000001162823 |
2 | C17 H14 Br N3 O S | InChI=1S/C17H14BrN3OS/c18 -12-7-3-1-5-10(12)16(22)2 1-15-14-11-6-2-4-8-13(11) 23-17(14)20-9-19-15/h1,3, 5,7,9H,2,4,6,8H2,(H,19,20 ,21,22); KFSLRFWIPVMBNT-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)Nc2c3c4c(sc3ncn2)CCCC4)B r; Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23 |
2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide |
| 19969 | EUM | 1 | C22 H23 N5 O4 S | InChI=1S/C22H23N5O4S/c23- 19-3-1-2-4-20(19)27-22(29 )16-7-9-17(10-8-16)25-14- 21(28)26-13-15-5-11-18(12 -6-15)32(24,30)31/h1-12,2 5H,13-14,23H2,(H,26,28)(H ,27,29)(H2,24,30,31); KRLAWRCHRJIBIQ-UHFFFAOYSA-N |
c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCc3 ccc(cc3)S(=O)(=O)N; Nc1ccccc1NC(=O)c2ccc (NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2 |
~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide; N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide |
| 19970 | EUN CHEMBL4247751 |
1 | C19 H15 N3 O | InChI=1S/C19H15N3O/c1-11- 13(7-8-17-18(11)19(23)22- 12(2)21-17)14-9-10-20-16- 6-4-3-5-15(14)16/h3-10H,1 -2H3,(H,21,22,23); CNEUJSQUCXSRDD-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4; CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34 |
2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one |
| 19971 | EUO CHEMBL4861375 |
2 | C14 H14 N4 O2 S | InChI=1S/C14H14N4O2S/c1-1 5-13-8-12(17-14(18-13)21( 2,19)20)9-3-4-11-10(7-9)5 -6-16-11/h3-8,16H,1-2H3,( H,15,17,18); RTONKOFFKFVXAW-UHFFFAOYSA-N |
CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3[nH]ccc3 c2; CNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)c c[nH]3 |
6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine |
| 19972 | EUP | 0 | C4 H10 N2 O3 | InChI=1S/C4H10N2O3/c5-1-2 (7)3(6)4(8)9/h2-3,7H,1,5- 6H2,(H,8,9)/t2-,3-/m0/s1; ACWKOLUJJZRCNF-HRFVKAFMSA-N |
NC(C(=O)O)C(O)CN; C(C(C(C(=O)O)N)O)N; C( [C@@H]([C@@H](C(=O)O)N)O)N; NC[C@H](O)[C @H](N)C(O)=O; NC[CH](O)[CH](N)C(O)=O |
4-amino-L-allothreonine |
| 19973 | EUQ | 2 | C27 H31 Cl N10 O2 | InChI=1S/C27H31ClN10O2/c1 -3-24(39)31-12-13-38-17-2 0(36-37-38)15-30-14-18-8- 10-19(11-9-18)33-27-32-16 -22(28)25(35-27)34-23-7-5 -4-6-21(23)26(40)29-2/h4- 11,16-17,30H,3,12-15H2,1- 2H3,(H,29,40)(H,31,39)(H2 ,32,33,34,35); NQZYJQAUOJXIDJ-UHFFFAOYSA-N |
CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c (n3)Nc4ccccc4C(=O)NC)Cl; CCC(=O)NCCn1cc( CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3 )cc2)nn1 |
2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
| 19974 | EUR CHEMBL2180969 ZINC000095574585 |
1 | C19 H12 Cl3 F N4 O3 | InChI=1S/C19H12Cl3FN4O3/c 20-11-3-9(6-24)4-12(5-11) 30-17-13(21)2-1-10(15(17) 23)7-25-19(29)16-18(22)27 -14(8-28)26-16/h1-5,28H,7 -8H2,(H,25,29)(H,26,27); AASNTQJUPFQRBO-UHFFFAOYSA-N |
c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)O c3cc(cc(c3)Cl)C#N)Cl; OCc1[nH]c(C(=O)NCc 2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1 ; Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N) cc(Cl)c1)c2F)CO |
4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide |
| 19975 | EUS | 0 | C20 H39 N5 O9 S | InChI=1S/C20H39N5O9S/c1-2 0(28)8-31-19(14(27)17(20) 24-2)34-16-12(25-35(3,29) 30)6-11(23)15(13(16)26)33 -18-10(22)5-4-9(7-21)32-1 8/h4,10-19,24-28H,5-8,21- 23H2,1-3H3/t10-,11+,12-,1 3+,14-,15-,16+,17-,18-,19 -,20+/m1/s1; YMZLOLIFCOUGLA-CPIRLDNISA-N |
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@ @H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N) CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O; CC1(CO C(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN )N)N)NS(=O)(=O)C)O; CS(=O)(NC2CC(N)C(OC1 OC(=CCC1N)CN)C(C2OC3C(C(C(C)(CO3)O)NC)O) O)=O; CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH ]2[CH](O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH] (N)C[CH]2N[S](C)(=O)=O; C[C@@]1(CO[C@@H] ([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H] ([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)C N)N)N)NS(=O)(=O)C)O |
N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide |
| 19976 | EUT CHEMBL4536855 ZINC000144989825 |
1 | C18 H17 F5 N4 O2 | InChI=1S/C18H17F5N4O2/c19 -11-7-12(20)9-13(8-11)27- 14(18(21,22)23)1-2-26-16( 28)10-15(24-17(26)27)25-3 -5-29-6-4-25/h7-10,14H,1- 6H2/t14-/m0/s1; XTBZCKNQFVGNFT-AWEZNQCLSA-N |
c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O) N4CCOCC4)C(F)(F)F; Fc1cc(cc(F)c1)N4C3=NC (N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F; Fc1cc(F )cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC 4)C(F)(F)F; c1c(cc(cc1F)F)N2C(CCN3C2=NC( =CC3=O)N4CCOCC4)C(F)(F)F; Fc1cc(F)cc(c1) N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F )(F)F |
(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one |
| 19977 | EUU CHEMBL4860578 |
2 | C21 H29 N5 O2 S | InChI=1S/C21H29N5O2S/c1-5 -10-22-20-15-18(23-21(24- 20)29(4,27)28)16-7-8-19-1 7(14-16)9-13-26(19)12-6-1 1-25(2)3/h7-9,13-15H,5-6, 10-12H2,1-4H3,(H,22,23,24 ); ZDOGUAMAYSSYLX-UHFFFAOYSA-N |
CCCNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)ccn 3CCCN(C)C; CCCNc1cc(nc(n1)[S](C)(=O)=O)c 2ccc3n(CCCN(C)C)ccc3c2 |
6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine |
| 19978 | EUW | 2 | C28 H29 Cl N8 O4 | InChI=1S/C28H29ClN8O4/c1- 3-21(38)31-12-13-32-22-23 (25(40)24(22)39)33-14-16- 8-10-17(11-9-16)35-28-34- 15-19(29)26(37-28)36-20-7 -5-4-6-18(20)27(41)30-2/h 4-11,15,32-33H,3,12-14H2, 1-2H3,(H,30,41)(H,31,38)( H2,34,35,36,37); DZXHGBLWWMPIRK-UHFFFAOYSA-N |
CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc 3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl; CCC(=O)NC CNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O )NC)n3)cc2)C(=O)C1=O |
2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
| 19979 | EUX | 1 | C31 H34 F3 N9 O3 S | InChI=1S/C31H34F3N9O3S/c1 -19(2)43-24-14-28(38-27-6 -7-35-30(39-27)20-15-37-4 2(17-20)47(44,45)22-4-5-2 2)36-16-23(24)29-25(43)12 -21(41-10-8-40(3)9-11-41) 13-26(29)46-18-31(32,33)3 4/h6-7,12-17,19,22H,4-5,8 -11,18H2,1-3H3,(H,35,36,3 8,39); KMBMYNDPNVGEFI-UHFFFAOYSA-N |
CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)( =O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CC N(C)CC7; CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4 ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F )F)N7CCN(CC7)C |
N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine |
| 19980 | EUY CHEMBL2023524 |
2 | C19 H21 N5 O5 S | InChI=1S/C19H21N5O5S/c1-1 9(18(26)22-27,30(2,28)29) 8-12-23-11-7-15(13-17(23) 25)14-3-5-16(6-4-14)24-20 -9-10-21-24/h3-7,9-11,13, 27H,8,12H2,1-2H3,(H,22,26 )/t19-/m1/s1; QSXIGYJNQBFDCD-LJQANCHMSA-N |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3 )(C(=O)NO)S(=O)(=O)C; CC(CCN1C=CC(=CC1=O )c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C; C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3 )(C(=O)NO)[S](C)(=O)=O; C[C](CCN1C=CC(=C C1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(= O)=O; C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC( C)(S(C)(=O)=O)C(NO)=O)=O |
(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide |
| 19981 | EV0 CHEMBL235825 ZINC000020595793 |
3 | C7 H11 N3 O | InChI=1S/C7H11N3O/c1-2-3- 5-4-6(11)10-7(8)9-5/h4H,2 -3H2,1H3,(H3,8,9,10,11); FSYKBAWAYYELHH-UHFFFAOYSA-N |
O=C1C=C(N=C(N)N1)CCC; CCCC1=CC(=O)NC(=N1 )N |
2-amino-6-propylpyrimidin-4(3H)-one |
| 19982 | EV1 CHEMBL19224 DB01113 ZINC000000056555 |
8 | C20 H21 N O4 | InChI=1S/C20H21NO4/c1-22- 17-6-5-13(10-18(17)23-2)9 -16-15-12-20(25-4)19(24-3 )11-14(15)7-8-21-16/h5-8, 10-12H,9H2,1-4H3; XQYZDYMELSJDRZ-UHFFFAOYSA-N |
O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C; COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC; COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC |
1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE; Papaverine |
| 19983 | EV2 CHEMBL1232596 ZINC000002445477 |
4 | C12 H14 N4 | InChI=1S/C12H14N4/c13-11- 12(16-7-3-4-8-16)15-10-6- 2-1-5-9(10)14-11/h1-2,5-6 H,3-4,7-8H2,(H2,13,14); LWWDIFFPFOZSSB-UHFFFAOYSA-N |
n1c3ccccc3nc(c1N2CCCC2)N; Nc1nc2ccccc2nc 1N3CCCC3; c1ccc2c(c1)nc(c(n2)N3CCCC3)N |
3-pyrrolidin-1-ylquinoxalin-2-amine |
| 19984 | EV3 CHEMBL1221922 ZINC000004709834 |
3 | C10 H12 Cl N3 O | InChI=1S/C10H12ClN3O/c11- 7-2-3-9-8(6-7)13-10(12)14 (9)4-1-5-15/h2-3,6,15H,1, 4-5H2,(H2,12,13); NSMVCZCLMLZSOB-UHFFFAOYSA-N |
Clc1cc2nc(N)n(c2cc1)CCCO; c1cc2c(cc1Cl)n c(n2CCCO)N; Nc1nc2cc(Cl)ccc2n1CCCO |
3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol |
| 19985 | EV4 CHEMBL1221977 ZINC000058592072 |
1 | C18 H25 Cl N4 O | InChI=1S/C18H25ClN4O/c1-2 2(14-6-3-2-4-7-14)17(24)8 -5-11-23-16-10-9-13(19)12 -15(16)21-18(23)20/h9-10, 12,14H,2-8,11H2,1H3,(H2,2 0,21); UIWHCBCBZBYNDS-UHFFFAOYSA-N |
CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl; Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C ; CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc 23 |
4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide |
| 19986 | EV5 CHEMBL1222240 ZINC000058583410 |
1 | C19 H27 Cl N4 O | InChI=1S/C19H27ClN4O/c1-2 -15(11-18(25)22-12-13-6-4 -3-5-7-13)24-17-9-8-14(20 )10-16(17)23-19(24)21/h8- 10,13,15H,2-7,11-12H2,1H3 ,(H2,21,23)(H,22,25)/t15- /m0/s1; UKACQFCXAAAWAE-HNNXBMFYSA-N |
CCC(CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl; O=C(NCC1CCCCC1)CC(n2c3ccc(Cl)cc3nc2N)CC ; CC[CH](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl )ccc23; CC[C@@H](CC(=O)NCC1CCCCC1)n2c3cc c(cc3nc2N)Cl; CC[C@@H](CC(=O)NCC1CCCCC1) n2c(N)nc3cc(Cl)ccc23 |
(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide |
| 19987 | EV6 | 1 | C22 H29 Cl N4 O | InChI=1S/C22H29ClN4O/c1-2 -17(27-19-4-3-16(23)10-18 (19)25-22(27)24)11-20(28) 26-21-14-6-12-5-13(8-14)9 -15(21)7-12/h3-4,10,12-15 ,17,21H,2,5-9,11H2,1H3,(H 2,24,25)(H,26,28)/t12-,13 +,14-,15+,17-,21-/m0/s1; KMAKOMVKNWTGPE-LIXZBVSLSA-N |
CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc 5nc4N)Cl; O=C(NC3C1CC2CC(C1)CC3C2)CC(n4c 5ccc(Cl)cc5nc4N)CC; CC[CH](CC(=O)NC1C2CC 3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45; CC[C@ @H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5c c(Cl)ccc45; CC[C@@H](CC(=O)NC1C2CC3CC(C2 )CC1C3)n4c5ccc(cc5nc4N)Cl |
(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide |
| 19988 | EV7 | 6 | C20 H14 N2 O3 | InChI=1S/C20H14N2O3/c23-2 0(24)18-10-15(16-11-21-22 -12-16)6-8-19(18)25-17-7- 5-13-3-1-2-4-14(13)9-17/h 1-12H,(H,21,22)(H,23,24); CKJXZYIEHQOLFR-UHFFFAOYSA-N |
c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH] nc4; c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4 cnnc4; OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4 c[nH]nc4 |
2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid |
| 19989 | EV8 CHEMBL4452155 |
3 | C23 H24 N4 O4 S | InChI=1S/C23H24N4O4S/c1-3 1-22(30)16-8-10-27(11-9-1 6)21(29)15-4-2-14(3-5-15) 13-25-20(28)17-6-7-18-19( 12-17)32-23(24)26-18/h2-7 ,12,16H,8-11,13H2,1H3,(H2 ,24,26)(H,25,28); LUDBUNFYCFJHHY-UHFFFAOYSA-N |
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c 3ccc4c(c3)sc(n4)N; COC(=O)C1CCN(CC1)C(=O )c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2 |
methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate |
| 19990 | EV9 | 6 | C44 H87 N2 O11 P | InChI=1S/C44H87N2O11P/c1- 3-5-7-9-11-13-15-17-19-21 -23-25-27-32-42(48)53-37- 40(57-43(49)33-28-26-24-2 2-20-18-16-14-12-10-8-6-4 -2)38-56-58(51,52)55-36-3 9(47)35-54-44(50)41(46)31 -29-30-34-45/h39-41,47H,3 -38,45-46H2,1-2H3,(H,51,5 2)/t39-,40+,41-/m0/s1; IKYFVWXVCARWQS-HMVVSKLPSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O) OC[C@@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)C CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC( COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)C CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C H](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CC CCN)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O) [C@H](CCCCN)N)O)OC(=O)CCCCCCCCCCCCCCC |
[(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate |
| 19991 | EVA CHEMBL1232598 |
4 | C6 H9 N O6 | InChI=1S/C6H9NO6/c8-2-1(6 (12)13)7-5(11)4(10)3(2)9/ h1-4,8-10H,(H,7,11)(H,12, 13)/t1-,2+,3-,4+/m0/s1; YEWOHTVJCCDCCS-NTAGLIMJSA-N |
C1(C(C(NC(=O)C1O)C(=O)O)O)O; [C@@H]1([C@ @H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O; O[C H]1[CH](O)[CH](NC(=O)[CH]1O)C(O)=O; O=C( O)C1NC(=O)C(O)C(O)C1O; O[C@H]1[C@H](O)[C @H](NC(=O)[C@@H]1O)C(O)=O |
(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid |
| 19992 | EVB CHEMBL4646079 |
77 | C56 H48 O32 S8 | InChI=1S/C56H48O32S8/c57- 49-25-1-26-10-42(90(68,69 )70)12-28(50(26)58)3-30-1 4-44(92(74,75)76)16-32(52 (30)60)5-34-18-46(94(80,8 1)82)20-36(54(34)62)7-38- 22-48(96(86,87)88)24-40(5 6(38)64)8-39-23-47(95(83, 84)85)21-37(55(39)63)6-35 -19-45(93(77,78)79)17-33( 53(35)61)4-31-15-43(91(71 ,72)73)13-29(51(31)59)2-2 7(49)11-41(9-25)89(65,66) 67/h9-24,57-64H,1-8H2,(H, 65,66,67)(H,68,69,70)(H,7 1,72,73)(H,74,75,76)(H,77 ,78,79)(H,80,81,82)(H,83, 84,85)(H,86,87,88); KCEGJGDGMRAJEP-UHFFFAOYSA-N |
c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5 cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8c c(cc(c8O)Cc9cc(cc(c9O)C2)S(=O)(=O)O)S(=O )(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O) S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O; Oc1c 2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7 cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S](O)( =O)=O)c9O)[S](O)(=O)=O)c8O)[S](O)(=O)=O) c7O)[S](O)(=O)=O)c6O)[S](O)(=O)=O)c5O)[S ](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(= O)=O |
sulfonato-calix[8]arene |
| 19993 | EVC CHEMBL4645817 |
2 | C28 H39 N9 O4 S | InChI=1S/C28H39N9O4S/c1-3 -31-42(38,39)26-7-5-4-6-2 3(26)33-28-30-21-29-27(34 -28)32-22-8-9-24(37-12-10 -35(2)11-13-37)25(20-22)4 1-19-16-36-14-17-40-18-15 -36/h4-9,20-21,31H,3,10-1 9H2,1-2H3,(H2,29,30,32,33 ,34); FOZHPNQPNMFWAV-UHFFFAOYSA-N |
CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c( c3)OCCN4CCOCC4)N5CCN(CC5)C; CCN[S](=O)(= O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(O CCN5CCOCC5)c3)n2 |
N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide |
| 19994 | EVD CHEMBL165346 ZINC000027858187 |
5 | C8 H7 N O3 S | InChI=1S/C8H7NO3S/c9-13(1 0,11)8-5-6-3-1-2-4-7(6)12 -8/h1-5H,(H2,9,10,11); PBECZJTWMSIKFE-UHFFFAOYSA-N |
N[S](=O)(=O)c1oc2ccccc2c1; c1ccc2c(c1)cc (o2)S(=O)(=O)N; O=S(=O)(c2oc1ccccc1c2)N |
1-benzofuran-2-sulfonamide |
| 19995 | EVE ZINC000006490906 |
2 | C7 H7 N3 O2 S | InChI=1S/C7H7N3O2S/c8-13( 11,12)7-9-5-3-1-2-4-6(5)1 0-7/h1-4H,(H,9,10)(H2,8,1 1,12); XRGHQBXKSHAQRB-UHFFFAOYSA-N |
O=S(=O)(c2nc1ccccc1n2)N; c1ccc2c(c1)[nH] c(n2)S(=O)(=O)N; N[S](=O)(=O)c1[nH]c2ccc cc2n1 |
1H-benzimidazole-2-sulfonamide |
| 19996 | EVF CHEMBL168552 ZINC000001847418 |
18 | C7 H6 N2 O2 S2 | InChI=1S/C7H6N2O2S2/c8-13 (10,11)7-9-5-3-1-2-4-6(5) 12-7/h1-4H,(H2,8,10,11); SDYMYAFSQACTQP-UHFFFAOYSA-N |
c1ccc2c(c1)nc(s2)S(=O)(=O)N; N[S](=O)(=O )c1sc2ccccc2n1; O=S(=O)(c1nc2ccccc2s1)N |
1,3-benzothiazole-2-sulfonamide |
| 19997 | EVG ZINC000034120373 |
2 | C4 H5 N O3 S | InChI=1S/C4H5NO3S/c5-9(6, 7)4-2-1-3-8-4/h1-3H,(H2,5 ,6,7); RHBMVXBGYGIDJN-UHFFFAOYSA-N |
N[S](=O)(=O)c1occc1; O=S(=O)(N)c1occc1; c1cc(oc1)S(=O)(=O)N |
furan-2-sulfonamide |
| 19998 | EVH CHEMBL4574085 ZINC000039132637 |
4 | C3 H5 N3 O2 S | InChI=1S/C3H5N3O2S/c4-9(7 ,8)3-5-1-2-6-3/h1-2H,(H,5 ,6)(H2,4,7,8); PMTLRCDQMKXMRZ-UHFFFAOYSA-N |
O=S(=O)(N)c1nccn1; N[S](=O)(=O)c1[nH]ccn 1; c1cnc([nH]1)S(=O)(=O)N |
1H-imidazole-2-sulfonamide |
| 19999 | EVI ZINC000001484979 |
4 | C3 H4 N2 O2 S2 | InChI=1S/C3H4N2O2S2/c4-9( 6,7)3-5-1-2-8-3/h1-2H,(H2 ,4,6,7); WKXVETMYCFRGET-UHFFFAOYSA-N |
c1csc(n1)S(=O)(=O)N; O=S(=O)(N)c1nccs1; N[S](=O)(=O)c1sccn1 |
1,3-thiazole-2-sulfonamide |
| 20000 | EVJ CHEMBL3265256 ZINC000001235183 |
3 | C4 H5 N O2 S2 | InChI=1S/C4H5NO2S2/c5-9(6 ,7)4-2-1-3-8-4/h1-3H,(H2, 5,6,7); KTFDYVNEGTXQCV-UHFFFAOYSA-N |
c1cc(sc1)S(=O)(=O)N; O=S(=O)(N)c1sccc1; N[S](=O)(=O)c1sccc1 |
thiophene-2-sulfonamide |