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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 23201 |  E83 |
1 | C23 H19 N3 O6 S | InChI=1S/C23H19N3O6S/c1-1 5(27)21(22(28)16-8-3-2-4- 9-16)25-24-17-10-7-11-18( 14-17)33(31,32)26-20-13-6 -5-12-19(20)23(29)30/h2-1 4,24,26H,1H3,(H,29,30)/b2 5-21+; SOWABNTWBBBOPH-NJNXFGOHSA-N |
CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2cccc c2C(O)=O)/C(=O)c3ccccc3; CC(=O)C(=NNc1cc cc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3 ccccc3; CC(=O)C(=NNc1cccc(c1)S(=O)(=O)Nc 2ccccc2C(=O)O)C(=O)c3ccccc3; CC(=O)/C(=N \Nc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)/C( =O)c3ccccc3 |
2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
| 23202 |  E84 CHEMBL305881 ZINC000025756875 |
36 | C19 H27 N O3 | InChI=1S/C19H27NO3/c21-18 (23-16-13-20-11-14-22-15- 12-20)19(9-5-2-6-10-19)17 -7-3-1-4-8-17/h1,3-4,7-8H ,2,5-6,9-16H2; RQHKZUBCUZVZEF-UHFFFAOYSA-N |
O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3; c1cc c(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3 |
2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate; PRE-084 |
| 23203 |  E85 CHEMBL4176772 |
6 | C18 H17 N7 O | InChI=1S/C18H17N7O/c19-9- 11-3-1-4-12(7-11)23-18-15 -16(20-10-21-17(15)24-25- 18)22-13-5-2-6-14(26)8-13 /h1-8,10,26H,9,19H2,(H3,2 0,21,22,23,24,25); OUMZUIUUJCKLOT-UHFFFAOYSA-N |
c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4 )O)CN; NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O )c4)c23)c1 |
3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol |
| 23204 |  E86 CHEMBL571038 ZINC000044667947 |
1 | C24 H22 Cl N5 O2 | InChI=1S/C24H22ClN5O2/c1- 15-12-27-24(29-19-10-6-5- 9-18(19)25)30-22(15)17-11 -20(26-13-17)23(32)28-21( 14-31)16-7-3-2-4-8-16/h2- 13,21,26,31H,14H2,1H3,(H, 28,32)(H,27,29,30)/t21-/m 1/s1; AICUOEJPCSKION-OAQYLSRUSA-N |
Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc 3)Nc4ccccc4Cl; Cc1cnc(Nc2ccccc2Cl)nc1c3c [nH]c(c3)C(=O)N[CH](CO)c4ccccc4; Clc1ccc cc1Nc2ncc(c(n2)c4cc(C(=O)NC(c3ccccc3)CO) nc4)C; Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H] (CO)c3ccccc3)Nc4ccccc4Cl; Cc1cnc(Nc2cccc c2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc cc4 |
4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide |
| 23205 |  E87 |
3 | C44 H85 N O6 S | InChI=1S/C44H85NO6S/c1-4- 7-10-13-16-18-20-22-25-28 -31-34-43(48)50-37-41(51- 44(49)35-32-29-26-23-21-1 9-17-14-11-8-5-2)39-52-38 -40(36-46)45-42(47)33-30- 27-24-15-12-9-6-3/h40-41, 46H,4-39H2,1-3H3,(H,45,47 )/t40-,41-/m1/s1; XFKPIMKYVGTUPF-GYOJGHLZSA-N |
C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC )=O)COC(=O)CCCCCCCCCCCCC)=O; CCCCCCCCCCC CCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O )CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[CH] (CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCC CCCCCCC; CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C @@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC CCC |
(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate |
| 23206 |  E88 CHEMBL4169870 |
1 | C20 H23 N5 O2 | InChI=1S/C20H23N5O2/c1-12 (2)17(19(26)27)24-20-23-1 6-9-4-3-8-15(16)18(25-20) 22-14-7-5-6-13(10-14)11-2 1/h3-10,12,17H,11,21H2,1- 2H3,(H,26,27)(H2,22,23,24 ,25)/t17-/m0/s1; SBAJWMCMBZQORT-KRWDZBQOSA-N |
CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3c ccc(c3)CN; CC(C)[CH](Nc1nc(Nc2cccc(CN)c2 )c3ccccc3n1)C(O)=O; CC(C)C(C(=O)O)Nc1nc2 ccccc2c(n1)Nc3cccc(c3)CN; CC(C)[C@H](Nc1 nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O |
(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
| 23207 |  E89 CHEMBL487739 DB07704 ZINC000016051688 |
3 | C18 H17 N5 O2 | InChI=1S/C18H17N5O2/c1-25 -11-5-2-10(3-6-11)4-7-12- 15-13(17(24)23-18(19)22-1 5)8-14-16(12)21-9-20-14/h 2-3,5-6,8-9H,4,7H2,1H3,(H ,20,21)(H3,19,22,23,24); UKRVQKUVWNDGMN-UHFFFAOYSA-N |
COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N )cc1; O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(O C)cc4)N; COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC 4=O)N)[nH]cn3 |
6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE |
| 23208 |  E8B CHEMBL4170258 |
3 | C18 H22 N2 O | InChI=1S/C18H22N2O/c1-13( 2)9-18(21)20-17-8-4-7-16( 11-17)15-6-3-5-14(10-15)1 2-19/h3-8,10-11,13H,9,12, 19H2,1-2H3,(H,20,21); ZTMBFIOZACRTLO-UHFFFAOYSA-N |
CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN; CC(C )CC(=O)Nc1cccc(c1)c2cccc(CN)c2 |
~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide |
| 23209 |  E8C |
1 | C14 H19 F2 N3 O3 | InChI=1S/C14H19F2N3O3/c1- 8(2)5-12(13(20)19-22)18-1 4(21)17-7-9-3-4-10(15)6-1 1(9)16/h3-4,6,8,12,22H,5, 7H2,1-2H3,(H,19,20)(H2,17 ,18,21)/t12-/m1/s1; IJLRZCJOVWWKMB-GFCCVEGCSA-N |
CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO; CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O) NO; CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F ; CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F )F |
(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide |
| 23210 |  E8D |
3 | C18 H13 F2 N5 O2 | InChI=1S/C18H13F2N5O2/c19 -12-6-10(7-13(20)16(12)27 )22-18-21-8-14-17(24-18)2 5(9-15(26)23-14)11-4-2-1- 3-5-11/h1-8,27H,9H2,(H,23 ,26)(H,21,22,24); LGIWSHCSALMSPR-UHFFFAOYSA-N |
c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O) c4ccccc4; c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3) Nc4cc(c(c(c4)F)O)F; Oc1c(F)cc(Nc2ncc3NC( =O)CN(c4ccccc4)c3n2)cc1F |
2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one |
| 23211 |  E8E |
3 | C30 H38 N4 O5 | InChI=1S/C30H38N4O5/c1-20 (2)17-25(33-26(35)14-13-2 1-9-5-3-6-10-21)29(38)34- 24(18-23-15-16-31-28(23)3 7)27(36)30(39)32-19-22-11 -7-4-8-12-22/h3-14,20,23- 25,27,36H,15-19H2,1-2H3,( H,31,37)(H,32,39)(H,33,35 )(H,34,38)/b14-13+/t23-,2 4-,25-,27+/m0/s1; VGTVWUUFUCDHSP-BXCMFHCISA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@H](C(=O)NCc2ccccc2)O)NC(=O)/C=C/c3c cccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O )NCc2ccccc2)O)NC(=O)C=Cc3ccccc3; CC(C)C[ CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2C CNC2=O)[CH](O)C(=O)NCc3ccccc3; CC(C)C[C@ H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@ @H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3 |
(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide |
| 23212 |  E8F CHEMBL3765592 ZINC000653795267 |
1 | C16 H25 N3 O3 | InChI=1S/C16H25N3O3/c1-10 (2)7-14(15(20)19-22)18-16 (21)17-9-13-6-5-11(3)12(4 )8-13/h5-6,8,10,14,22H,7, 9H2,1-4H3,(H,19,20)(H2,17 ,18,21)/t14-/m0/s1; OPDKYCNMBLFHGN-AWEZNQCLSA-N |
CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO; Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O) NO; CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C (=O)NO |
(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide |
| 23213 |  E8G CHEMBL3763918 ZINC000653810030 |
1 | C16 H25 N3 O3 | InChI=1S/C16H25N3O3/c1-10 (2)8-14(15(20)19-22)18-16 (21)17-9-13-7-5-6-11(3)12 (13)4/h5-7,10,14,22H,8-9H 2,1-4H3,(H,19,20)(H2,17,1 8,21)/t14-/m0/s1; OHCMBYBSFAJCOD-AWEZNQCLSA-N |
CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO; Cc1cccc(c1C)CNC(=O)NC(CC(C)C)C(=O)NO; C c1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO ; CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O) NO |
(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide |
| 23214 |  E8H CHEMBL4566742 |
6 | C27 H32 N4 O6 | InChI=1S/C27H32N4O6/c1-36 -21-8-7-17(15-22(21)37-2) 26-19-5-3-4-6-20(19)27(35 )31(28-26)18-11-13-29(14- 12-18)25(34)16-30-23(32)9 -10-24(30)33/h3-4,7-8,15, 18-20H,5-6,9-14,16H2,1-2H 3/t19-,20+/m0/s1; BLRZNXZBGGTDMQ-VQTJNVASSA-N |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C( =O)CCC4=O)C(=O)[CH]5CC=CC[CH]25; COc1ccc (cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4 =O)C(=O)[C@@H]5CC=CC[C@H]25; COc1ccc(cc1 OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN( CC4)C(=O)CN5C(=O)CCC5=O; COc1ccc(cc1OC)C 2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C (=O)CCC5=O |
1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione |
| 23215 |  E8I CHEMBL5196142 |
1 | C23 H22 N6 O4 | InChI=1S/C23H22N6O4/c24-2 2-28-19-17(12-13-25-19)20 (29-22)33-16-9-7-15(8-10- 16)26-23(32)27-18(21(30)3 1)11-6-14-4-2-1-3-5-14/h1 -5,7-10,12-13,18H,6,11H2, (H,30,31)(H2,26,27,32)(H3 ,24,25,28,29)/t18-/m0/s1; PCOWASOBSDEANU-SFHVURJKSA-N |
Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc 4ccccc4)C(O)=O)cc3)n1; Nc1nc2[nH]ccc2c(O c3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3) n1; O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1) Oc1nc(N)nc2[NH]ccc21; c1ccc(cc1)CCC(C(=O )O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N ; c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc (cc2)Oc3c4cc[nH]c4nc(n3)N |
(2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid |
| 23216 |  E8J |
1 | C21 H31 N5 O5 | InChI=1S/C21H31N5O5/c1-3- 4-5-6-14(12-16(27)25-30)2 1(29)26-15-8-7-13(11-15)1 7(26)19(28)24-18-20(31-2) 23-10-9-22-18/h9-10,13-15 ,17,30H,3-8,11-12H2,1-2H3 ,(H,25,27)(H,22,24,28)/t1 3-,14+,15+,17-/m0/s1; JIGFOUXSTZPRRF-HWMZRRJGSA-N |
C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nc cnc3OC)CCCCC; CCCCC[C@H](CC(=O)NO)C(=O)N 1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3 OC; CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC [C@@H](C2)[C@H]1C(=O)Nc3c(nccn3)OC; CCCC CC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)Nc3c( nccn3)OC; CCCCC[CH](CC(=O)NO)C(=O)N1[CH] 2CC[CH](C2)[CH]1C(=O)Nc3nccnc3OC |
(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide |
| 23217 |  E8K |
1 | C23 H27 N3 O4 S | InChI=1S/C23H27N3O4S/c27- 23(21-16-24-22-9-5-4-8-20 (21)22)30-17-18-10-13-26( 14-11-18)15-12-25-31(28,2 9)19-6-2-1-3-7-19/h1-9,16 ,18,24-25H,10-15,17H2; IAUOQYCDFSEWNE-UHFFFAOYSA-N |
O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c 3c[nH]c4ccccc34; c1ccc(cc1)S(=O)(=O)NCCN 2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4 |
[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate |
| 23218 |  E8L |
1 | C20 H26 N2 O4 | InChI=1S/C20H26N2O4/c1-5- 22(19-9-6-15(13-21-19)20( 23)24)16-7-8-17(14(2)3)18 (12-16)26-11-10-25-4/h6-9 ,12-14H,5,10-11H2,1-4H3,( H,23,24); VVNCNFPVMMKHFN-UHFFFAOYSA-N |
CCN(c1ccc(c(c1)OCCOC)C(C)C)c2ccc(cn2)C(= O)O; CCN(c1ccc(C(C)C)c(OCCOC)c1)c2ccc(cn 2)C(O)=O |
6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid |
| 23219 |  E8M |
1 | C17 H30 N4 O3 | InChI=1S/C17H30N4O3/c1-21 (2)12-15-18-17(24-20-15)1 4(11-16(22)19-23)10-6-9-1 3-7-4-3-5-8-13/h13-14,23H ,3-12H2,1-2H3,(H,19,22)/t 14-/m0/s1; ILYORWQDLYKJJF-AWEZNQCLSA-N |
CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O) NO; C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO )=O; CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)C C(=O)NO; CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC (=O)NO; CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2) CC(=O)NO |
(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide |
| 23220 |  E8N ZINC000001699426 |
15 | C9 H18 | InChI=1S/C9H18/c1-3-9(2)7 -5-4-6-8-9/h3-8H2,1-2H3; YPJRYQGOKHKNKZ-UHFFFAOYSA-N |
CCC1(C)CCCCC1; CCC1(CCCCC1)C | 1-ethyl-1-methyl-cyclohexane |
| 23221 |  E8O CHEMBL3425765 ZINC000208972471 |
1 | C21 H28 N2 O3 | InChI=1S/C21H28N2O3/c1-6- 23(20-10-7-16(12-22-20)21 (24)25)17-8-9-19(26-13-14 (2)3)18(11-17)15(4)5/h7-1 2,14-15H,6,13H2,1-5H3,(H, 24,25); QNFFQLHRCGJHHN-UHFFFAOYSA-N |
CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C (=O)O; CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2cc c(cn2)C(O)=O |
6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid |
| 23222 |  E8P |
1 | C24 H33 N3 O6 | InChI=1S/C24H33N3O6/c1-2- 3-5-10-17(14-19(28)26-33) 23(30)27-18-12-11-16(13-1 8)21(27)22(29)25-20(24(31 )32)15-8-6-4-7-9-15/h4,6- 9,16-18,20-21,33H,2-3,5,1 0-14H2,1H3,(H,25,29)(H,26 ,28)(H,31,32)/t16-,17+,18 +,20-,21-/m0/s1; ZLHWZWQYBXYOER-SOMHSPELSA-N |
C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C( O)=O)c3ccccc3)CCCCC; CCCCC[C@H](CC(=O)NO )C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[ C@H](C(O)=O)c3ccccc3; CCCCC[CH](CC(=O)NO )C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C (O)=O)c3ccccc3; CCCCCC(CC(=O)NO)C(=O)N1C 2CCC(C2)C1C(=O)NC(c3ccccc3)C(=O)O; CCCCC [C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2 )[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O |
(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid |
| 23223 |  E8Q |
2 | C37 H74 N O7 P | InChI=1S/C37H74NO7P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-36(39)43-33-35 (34-44-46(41,42)32-31-38) 45-37(40)30-28-26-24-22-2 0-18-16-14-12-10-8-6-4-2/ h35H,3-34,38H2,1-2H3,(H,4 1,42)/t35-/m0/s1; BZYHDQIJHNPDON-DHUJRADRSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)C CN)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCC CC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCCCC CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP( =O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCC CCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC (=O)CCCCCCCCCCCCCCC |
2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid |
| 23224 |  E8R |
1 | C16 H25 N3 O3 | InChI=1S/C16H25N3O3/c1-10 (2)7-14(15(20)19-22)18-16 (21)17-9-13-6-5-11(3)12(4 )8-13/h5-6,8,10,14,22H,7, 9H2,1-4H3,(H,19,20)(H2,17 ,18,21)/t14-/m1/s1; OPDKYCNMBLFHGN-CQSZACIVSA-N |
CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO; Cc1ccc(cc1C)CNC(=O)N[C@H](CC(C)C)C(=O)N O; CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C (=O)NO |
(2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide |
| 23225 |  E8S CHEMBL282896 ZINC000013440789 |
1 | C22 H22 N2 O7 S2 | InChI=1S/C22H22N2O7S2/c1- 29-16-5-7-18(8-6-16)33(27 ,28)24(13-15-4-9-20-21(11 -15)31-14-30-20)19(22(25) 23-26)12-17-3-2-10-32-17/ h2-11,19,26H,12-14H2,1H3, (H,23,25)/t19-/m1/s1; PGEHBYYTLWHQOM-LJQANCHMSA-N |
c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)C c4ccc3OCOc3c4)=O; COc1ccc(cc1)[S](=O)(=O )N(Cc2ccc3OCOc3c2)[CH](Cc4sccc4)C(=O)NO; COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3 )[C@H](Cc4cccs4)C(=O)NO; COc1ccc(cc1)[S] (=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4) C(=O)NO; COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c (c2)OCO3)C(Cc4cccs4)C(=O)NO |
N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide |
| 23226 |  E8T |
4 | C29 H40 N2 O5 | InChI=1S/C29H40N2O5/c1-3- 16-12-18-13-20-19-6-4-8-2 4(34)30-11-5-7-21-28(35)2 7(29(36)31-21)22(32)10-9- 17(19)14-23(33)26(20)25(1 8)15(16)2/h4,8-10,15-21,2 3,25-26,32-33H,3,5-7,11-1 4H2,1-2H3,(H,30,34)(H,31, 36)/b8-4-,10-9+,27-22-/t1 5-,16+,17+,18+,19-,20+,21 -,23-,25+,26-/m0/s1; OISJWCVQNCEVJJ-CRQYIVFNSA-N |
CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=C C4CC(C3C2C1C)O)O)C(=O)N5; CC[C@@H]1C[C@@ H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C( =O)/C(=C(\C=C\[C@@H]4C[C@@H]([C@H]3[C@@H ]2[C@H]1C)O)/O)/C(=O)N5; CC[CH]1C[CH]2C[ CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O) C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O; C C[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O )NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[ C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O |
(1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione; 10-epi-deOH-HSAF |
| 23227 |  E8U |
8 | C7 H10 O6 | InChI=1S/C7H10O6/c8-4(1-2 -6(10)11)3-5(9)7(12)13/h4 ,8H,1-3H2,(H,10,11)(H,12, 13)/t4-/m1/s1; HNOAJOYERZTSNK-SCSAIBSYSA-N |
C(CC(=O)O)[C@H](CC(=O)C(=O)O)O; O[CH](CC C(O)=O)CC(=O)C(O)=O; O[C@H](CCC(O)=O)CC( =O)C(O)=O; C(CC(=O)O)C(CC(=O)C(=O)O)O; O =C(C(=O)O)CC(O)CCC(=O)O |
(4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid |
| 23228 |  E8V CHEMBL4436323 |
3 | C17 H10 F4 N2 O2 | InChI=1S/C17H10F4N2O2/c18 -11-2-7(3-12(19)15(11)24) 9-1-10(17(22)23-6-9)8-4-1 3(20)16(25)14(21)5-8/h1-6 ,24-25H,(H2,22,23); FFWVPGLOKRROCI-UHFFFAOYSA-N |
c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c 3)F)O)F; c1(cnc(N)c(c1)c2cc(c(c(c2)F)O)F )c3cc(c(c(c3)F)O)F; Nc1ncc(cc1c2cc(F)c(O )c(F)c2)c3cc(F)c(O)c(F)c3 |
4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol) |
| 23229 |  E8W |
2 | C5 H13 O3 P | InChI=1S/C5H13O3P/c1-5(2) 8-9(4,6)7-3/h5H,1-4H3/t9- /m0/s1; GDBDOLDINYFAKS-VIFPVBQESA-N |
CC(C)O[P@](=O)(C)OC; CO[P](C)(=O)OC(C)C; CC(C)OP(=O)(C)OC; CO[P@](C)(=O)OC(C)C |
2-[methoxy(methyl)phosphoryl]oxypropane |
| 23230 |  E8X |
6 | C12 H23 N O4 | InChI=1S/C12H23NO4/c1-2-3 -4-5-6-8-10(12(16)17)11(1 5)9(14)7-13-8/h8-11,13-15 H,2-7H2,1H3,(H,16,17)/t8- ,9+,10-,11-/m0/s1; RRWNAAJMVJWKAM-VLEAKVRGSA-N |
CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C( O)=O; CCCCCC[C@H]1[C@@H]([C@H]([C@@H](CN 1)O)O)C(=O)O; CCCCCC[CH]1NC[CH](O)[CH](O )[CH]1C(O)=O; CCCCCCC1C(C(C(CN1)O)O)C(=O )O |
(2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid |
| 23231 |  E8Y CHEMBL5394226 |
2 | C16 H12 F3 N3 | InChI=1S/C16H12F3N3/c17-1 6(18,19)12-4-2-5-13(7-12) 21-15-6-1-3-11-8-22(10-20 )9-14(11)15/h1-7,21H,8-9H 2; YMCWQMXCTIOSFB-UHFFFAOYSA-N |
FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1; c 1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N |
4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
| 23232 |  E8Z CHEMBL4209203 |
2 | C18 H15 N O3 | InChI=1S/C18H15NO3/c1-11- 7-8-13(9-12(11)2)19-18(21 )15-10-22-16-6-4-3-5-14(1 6)17(15)20/h3-10H,1-2H3,( H,19,21); WDCZOLPCRVTBPH-UHFFFAOYSA-N |
Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O; Cc1 ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C |
~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide |
| 23233 |  E90 CHEMBL2011156 ZINC000084619800 |
1 | C12 H11 N3 O3 S2 | InChI=1S/C12H11N3O3S2/c13 -20(17,18)10-4-2-9(3-5-10 )11(16)8-19-12-14-6-1-7-1 5-12/h1-7H,8H2,(H2,13,17, 18); GQFCFNQXNFZIFC-UHFFFAOYSA-N |
O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2; N[S ](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2; c1cn c(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N |
4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide |
| 23234 |  E91 CHEMBL1998381 ZINC000001710178 |
2 | C21 H14 N2 O2 | InChI=1S/C21H14N2O2/c24-2 1(25)15-11-9-14(10-12-15) 13-22-23-20-18-7-3-1-5-16 (18)17-6-2-4-8-19(17)20/h 1-13H,(H,24,25)/b22-13+; UDYNXPSETJWNEU-LPYMAVHISA-N |
c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C (=O)O; OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4 ccccc24; c1ccc2c(c1)-c3ccccc3C2=NN=Cc4cc c(cc4)C(=O)O; O=C(O)c1ccc(cc1)\C=N\N=C4/ c2ccccc2c3c4cccc3; OC(=O)c1ccc(cc1)\C=N\ N=C2c3ccccc3c4ccccc24 |
4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid |
| 23235 |  E92 CHEMBL4206812 |
2 | C16 H10 Cl N O3 | InChI=1S/C16H10ClNO3/c17- 10-4-3-5-11(8-10)18-16(20 )13-9-21-14-7-2-1-6-12(14 )15(13)19/h1-9H,(H,18,20); CVLFPXGWUQAEEW-UHFFFAOYSA-N |
Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1; c1c cc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl |
~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide |
| 23236 |  E93 |
1 | C22 H24 N2 O2 | InChI=1S/C22H24N2O2/c1-2- 26-22(25)21-14-19-13-18(1 7-9-11-23-12-10-17)7-8-20 (19)24(21)15-16-5-3-4-6-1 6/h7-14,16H,2-6,15H2,1H3; XLAIBBWMNVOQSY-UHFFFAOYSA-N |
CCOC(=O)c1cc2cc(ccc2n1CC3CCCC3)c4ccncc4 | ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate |
| 23237 |  E94 ZINC000071788647 |
1 | C28 H27 Cl N6 O S | InChI=1S/C28H27ClN6OS/c29 -20-7-4-6-19(16-20)25-23( 18-30)27(31-12-15-35-13-2 -1-3-14-35)37-26(25)24-10 -11-32-28(34-24)33-21-8-5 -9-22(36)17-21/h4-11,16-1 7,31,36H,1-3,12-15H2,(H,3 2,33,34); PNULACZBCYZZLG-UHFFFAOYSA-N |
Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(n cc3)Nc4cccc(O)c4)c5; Oc1cccc(Nc2nccc(n2) c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1 ; c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cc cc(c4)O)NCCN5CCCCC5)C#N |
4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile |
| 23238 |  E95 ZINC000000403081 |
2 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-7- 3-2-4-9-8(6-14-11(7)9)5-1 0(13)12(15)16/h2-4,6,10,1 4H,5,13H2,1H3,(H,15,16)/t 10-/m0/s1; KBOZNJNHBBROHM-JTQLQIEISA-N |
Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12; Cc1c ccc2c1[nH]cc2CC(C(=O)O)N; Cc1cccc2c(C[CH ](N)C(O)=O)c[nH]c12; Cc1cccc2c1[nH]cc2C[ C@@H](C(=O)O)N |
7-Methyl-L-Tryptophan |
| 23239 |  E96 CHEMBL34682 ZINC000001485682 |
0 | C26 H18 N4 O2 | InChI=1S/C26H18N4O2/c31-1 9-7-1-15(2-8-19)25-27-21- 11-5-17(13-23(21)29-25)18 -6-12-22-24(14-18)30-26(2 8-22)16-3-9-20(32)10-4-16 /h1-14,31-32H,(H,27,29)(H ,28,30); LUIYJLIHLJLIPT-UHFFFAOYSA-N |
Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([n H]c5c4)c6ccc(O)cc6; c1cc(ccc1c2[nH]c3cc( ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O ; Oc1ccc(cc1)c6nc5ccc(c4cc2c(nc(n2)c3ccc (O)cc3)cc4)cc5n6 |
4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE] |
| 23240 |  E97 CHEMBL34618 ZINC000003927239 |
0 | C36 H40 N6 O2 | InChI=1S/C36H40N6O2/c1-41 (2)19-5-21-43-29-13-7-25( 8-14-29)35-37-31-17-11-27 (23-33(31)39-35)28-12-18- 32-34(24-28)40-36(38-32)2 6-9-15-30(16-10-26)44-22- 6-20-42(3)4/h7-18,23-24H, 5-6,19-22H2,1-4H3,(H,37,3 9)(H,38,40); MZGMYDKOHYOXKR-UHFFFAOYSA-N |
CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4c cc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6; CN(C )CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c (c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C; O(c1cc c(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN (C)C)cc3)c4)cc5n6)CCCN(C)C |
[3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE |
| 23241 |  E98 CHEMBL4203592 |
2 | C16 H10 F N O3 | InChI=1S/C16H10FNO3/c17-1 0-4-3-5-11(8-10)18-16(20) 13-9-21-14-7-2-1-6-12(14) 15(13)19/h1-9H,(H,18,20); OUROIBLACYVZRJ-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)F ; Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1 |
~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide |
| 23242 |  E9A ZINC000003878732 |
1 | C27 H35 N2 O3 | InChI=1S/C27H35N2O3/c1-19 (2)22-15-14-20(3)16-25(22 )32-27(30)17-29-24-13-9-8 -12-23(24)28(4)26(29)18-3 1-21-10-6-5-7-11-21/h5-13 ,19-20,22,25H,14-18H2,1-4 H3/q+1/t20-,22+,25+/m0/s1; HACNGQQLOZYIEB-NIRIFSCTSA-N |
C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3 ccccc3n(c2COc4ccccc4)C)C(C)C; C[CH]1CC[C H](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc 3)n(C)c4ccccc24; CC1CCC(C(C1)OC(=O)C[n+] 2c3ccccc3n(c2COc4ccccc4)C)C(C)C; C[C@H]1 CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(CO c3ccccc3)n(C)c4ccccc24; CC(C)C1CCC(C)CC1 OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 |
1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium |
| 23243 |  E9B |
1 | C15 H9 N3 O4 S2 | InChI=1S/C15H9N3O4S2/c19- 14(11-7-9-13(23-11)18(20) 21)24-15-17-16-12(22-15)8 -6-10-4-2-1-3-5-10/h1-9H/ b8-6+; QDBPRPJMSSSIEX-SOFGYWHQSA-N |
[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccc cc3)nn2; [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc (\C=C\c3ccccc3)nn2; c1ccc(cc1)C=Cc2nnc(o 2)SC(=O)c3ccc(s3)[N+](=O)[O-]; c1ccc(cc1 )/C=C/c2nnc(o2)SC(=O)c3ccc(s3)[N+](=O)[O -] |
S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate |
| 23244 |  E9C |
0 | C9 H9 N O5 | InChI=1S/C9H9NO5/c10-5(9( 14)15)1-4-2-7(12)8(13)3-6 (4)11/h2,5H,1,3,10H2,(H,1 4,15)/t5-/m0/s1/i3D2; YEQCWDUWMMTDJJ-YVKXTFNSSA-N |
N[CH](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C (O)=O; C1C(=O)C(=CC(=O)C1=O)CC(C(=O)O)N; C1C(=O)C(=CC(=O)C1=O)C[C@@H](C(=O)O)N; N[C@@H](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H] )C(O)=O |
(2S)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid |
| 23245 |  E9D |
5 | C51 H48 Cl F N8 O7 | InChI=1S/C51H48ClFN8O7/c1 -58(2)32-13-17-36-42(27-3 2)68-43-28-33(59(3)4)14-1 8-37(43)45(36)38-25-30(11 -15-34(38)50(64)65)49(63) 55-20-8-10-44(62)61-23-21 -60(22-24-61)29-41-46(51( 66)67-5)47(35-16-12-31(53 )26-39(35)52)57-48(56-41) 40-9-6-7-19-54-40/h6-7,9, 11-19,25-28H,8,10,20-24,2 9H2,1-5H3,(H-,55,63,64,65 ); PZTNESDVJNEZKJ-UHFFFAOYSA-N |
O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(= O)c1cc(C=2c3ccc(cc3OC3=CC(\C=CC=23)=[N+] (/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1c cc(F)cc1Cl; CN(C)c1ccc2c(c1)OC3=CC(=[N+] (C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCC CC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8 ccc(cc8Cl)F)C(=O)OC; COC(=O)c1c(CN2CCN(C C2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4 =C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C) nc(nc1c7ccc(F)cc7Cl)c8ccccn8 |
Heteroaryldihydropyrimidine tetramethylrodamine; HAP-TAMRA |
| 23246 |  E9E |
1 | C4 H11 O3 P | InChI=1S/C4H11O3P/c1-4-7- 8(3,5)6-2/h4H2,1-3H3/t8-/ m0/s1; YDVMILOIKRSPEO-QMMMGPOBSA-N |
CCOP(=O)(C)OC; CCO[P@](=O)(C)OC; CCO[P@@ ](C)(=O)OC; CCO[P](C)(=O)OC |
1-[methoxy(methyl)phosphoryl]oxyethane |
| 23247 |  E9F |
1 | C20 H24 N6 O2 S | InChI=1S/C20H24N6O2S/c1-1 3-12-28-10-9-26(13)19-24- 16(14-3-7-22-18-15(14)4-8 -23-18)11-17(25-19)20(5-6 -20)29(2,21)27/h3-4,7-8,1 1,13,21H,5-6,9-10,12H2,1- 2H3,(H,22,23)/t13-,29-/m1 /s1; NQNZWWHMAAZKNQ-JYCIKRDWSA-N |
C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)( =N)=O)c4ccnc5[nH]ccc45; C[CH]1COCCN1c2nc (cc(n2)C3(CC3)[S](C)(=N)=O)c4ccnc5[nH]cc c45; CC1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O )C)c4ccnc5c4cc[nH]5; CS(=N)(=O)C1(CC1)c1 nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C; C[C @@H]1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C) c4ccnc5c4cc[nH]5 |
4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| 23248 |  E9G |
4 | C10 H11 N O4 | InChI=1S/C10H11NO4/c1-7(8 -5-3-2-4-6-8)11(15)9(12)1 0(13)14/h2-7,15H,1H3,(H,1 3,14)/t7-/m0/s1; IRVSUCQNKPWMLV-ZETCQYMHSA-N |
c1cccc(C(C)N(C(=O)C(O)=O)O)c1; CC(c1cccc c1)N(C(=O)C(=O)O)O; C[CH](N(O)C(=O)C(O)= O)c1ccccc1; C[C@H](N(O)C(=O)C(O)=O)c1ccc cc1; C[C@@H](c1ccccc1)N(C(=O)C(=O)O)O |
{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid |
| 23249 |  E9H CHEMBL479322 ZINC000044431734 |
10 | C16 H35 O4 P | InChI=1S/C16H35O4P/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-20-21(17,18)19/h 2-16H2,1H3,(H2,17,18,19); ZUVCYFMOHFTGDM-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCOP(=O)(O)O; CCCCCCCCCCCC CCCCO[P](O)(O)=O |
hexadecyl dihydrogen phosphate |
| 23250 |  E9I CHEMBL1979926 ZINC000000300830 |
4 | C10 H13 N O3 | InChI=1S/C10H13NO3/c1-13- 8-4-3-7(6-10(11)12)5-9(8) 14-2/h3-5H,6H2,1-2H3,(H2, 11,12); CUWOZWFDSYIYHL-UHFFFAOYSA-N |
COc1ccc(cc1OC)CC(=O)N; COc1ccc(CC(N)=O)c c1OC |
2-(3,4-dimethoxyphenyl)ethanamide |
| 23251 |  E9J ZINC000020184957 |
4 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-7(1 1-9(12)10(13)14)8-5-3-2-4 -6-8/h2-7H,1H3,(H,11,12)( H,13,14)/t7-/m0/s1; RVIXKSXCAWSWSX-ZETCQYMHSA-N |
C[C@@H](c1ccccc1)NC(=O)C(=O)O; C[CH](NC( =O)C(O)=O)c1ccccc1; C(C(NC(C)c1ccccc1)=O )(O)=O; C[C@H](NC(=O)C(O)=O)c1ccccc1; CC (c1ccccc1)NC(=O)C(=O)O |
oxo{[(1S)-1-phenylethyl]amino}acetic acid |
| 23252 |  E9K |
2 | C7 H13 N O3 | InChI=1S/C7H13NO3/c9-2-3- 1-4-5(8-4)7(11)6(3)10/h3- 11H,1-2H2/t3-,4-,5-,6-,7- /m1/s1; JACJTGDBUDQHPY-NYMZXIIRSA-N |
C1C(C(C(C2C1N2)O)O)CO; OC[C@H]1C[C@H]2N[ C@H]2[C@@H](O)[C@@H]1O; OC[CH]1C[CH]2N[C H]2[CH](O)[CH]1O; C1[C@@H]([C@H]([C@@H]( [C@H]2[C@@H]1N2)O)O)CO |
(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol |
| 23253 |  E9L CHEMBL3590650 |
2 | C16 H15 N2 O | InChI=1S/C16H14N2O/c1-11- 5-7-12(8-6-11)14-10-15-13 (16(19)17-14)4-3-9-18(15) 2/h3-10H,1-2H3/p+1; GDYXASJFPBVBDV-UHFFFAOYSA-O |
Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C ; C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)c c3; O=C2N=C(C=C1C2=CC=C[NH+]1C)c3ccc(cc3 )C |
(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium |
| 23254 |  E9M CHEMBL552941 ZINC000000056981 |
1 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-13 -11(12(15)16)6-8-7-14-10- 5-3-2-4-9(8)10/h2-5,7,11, 13-14H,6H2,1H3,(H,15,16)/ t11-/m0/s1; CZCIKBSVHDNIDH-NSHDSACASA-N |
N(C)C(Cc1cnc2c1cccc2)C(=O)O; CN[CH](Cc1c [nH]c2ccccc12)C(O)=O; CN[C@@H](Cc1c[nH]c 2ccccc12)C(O)=O; CNC(Cc1c[nH]c2c1cccc2)C (=O)O; CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O |
N-methyl-L-tryptophan |
| 23255 |  E9N |
1 | C11 H12 O4 S | InChI=1S/C11H12O4S/c12-10 (13)6-9(11(14)15)16-7-8-4 -2-1-3-5-8/h1-5,9H,6-7H2, (H,12,13)(H,14,15)/t9-/m1 /s1; PLQQDQFONINWJP-SECBINFHSA-N |
c1ccc(cc1)CSC(CC(=O)O)C(=O)O; c1ccc(cc1) CS[C@H](CC(=O)O)C(=O)O; OC(=O)C[C@@H](SC c1ccccc1)C(O)=O; OC(=O)C[CH](SCc1ccccc1) C(O)=O |
(2~{R})-2-(phenylmethylsulfanyl)butanedioic acid |
| 23256 |  E9O |
6 | C15 H29 N O4 | InChI=1S/C15H29NO4/c1-2-3 -4-5-6-7-8-9-11-13(15(19) 20)14(18)12(17)10-16-11/h 11-14,16-18H,2-10H2,1H3,( H,19,20)/t11-,12+,13-,14- /m0/s1; PFGVLKMJAGVUAN-CRWXNKLISA-N |
CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H] 1C(O)=O; CCCCCCCCC[CH]1NC[CH](O)[CH](O)[ CH]1C(O)=O; CCCCCCCCCC1C(C(C(CN1)O)O)C(= O)O; CCCCCCCCC[C@H]1[C@@H]([C@H]([C@@H]( CN1)O)O)C(=O)O |
(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid |
| 23257 |  E9P CHEMBL5742155 ZINC000014961100 |
9 | C14 H14 O2 | InChI=1S/C14H14O2/c1-2-11 -8-9-14(13(15)10-11)16-12 -6-4-3-5-7-12/h3-10,15H,2 H2,1H3; XZOPHRPAUNJURP-UHFFFAOYSA-N |
CCc1ccc(c(c1)O)Oc2ccccc2; O(c1ccccc1)c2c cc(cc2O)CC; CCc1ccc(Oc2ccccc2)c(O)c1 |
5-ETHYL-2-PHENOXYPHENOL |
| 23258 |  E9Q CHEMBL2393369 ZINC000003888452 |
2 | C8 H11 N5 | InChI=1S/C8H11N5/c9-5-6-7 (10)11-12-8(6)13-3-1-2-4- 13/h1-4H2,(H3,10,11,12); RQDSNKYYHIZWJX-UHFFFAOYSA-N |
Nc1[nH]nc(N2CCCC2)c1C#N; C1CCN(C1)c2c(c( [nH]n2)N)C#N |
5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile |
| 23259 |  E9R |
2 | C20 H25 N2 O6 | InChI=1S/C20H24N2O6/c23-1 3-16-9-11-22(12-18(16)24) 10-5-4-8-17(19(25)26)21-2 0(27)28-14-15-6-2-1-3-7-1 5/h1-3,6-7,9,11-12,17,23H ,4-5,8,10,13-14H2,(H2-,21 ,24,25,26,27)/p+1/t17-/m0 /s1; MCKINXUETXTBTK-KRWDZBQOSA-O |
OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C( O)=O)cc1O; c1ccc(cc1)COC(=O)NC(CCCC[n+]2 ccc(c(c2)O)CO)C(=O)O; OCc1cc[n+](CCCC[CH ](NC(=O)OCc2ccccc2)C(O)=O)cc1O; c1ccc(cc 1)COC(=O)N[C@@H](CCCC[n+]2ccc(c(c2)O)CO) C(=O)O |
(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid |
| 23260 |  E9S |
1 | C10 H7 Br O5 | InChI=1S/C10H7BrO5/c11-9- 5(2-1-3-6(9)12)7(13)4-8(1 4)10(15)16/h1-4,12,14H,(H ,15,16)/b8-4-; SWAMTZRFTRZXLW-YWEYNIOJSA-N |
c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O; c1 cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O; OC(=O) C(O)=CC(=O)c1cccc(O)c1Br; OC(=O)\C(O)=C\ C(=O)c1cccc(O)c1Br |
(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| 23261 |  E9T |
1 | C27 H26 O3 | InChI=1S/C27H26O3/c28-25- 6-5-22(20-1-2-21-11-23(26 (29)30)4-3-19(21)10-20)12 -24(25)27-13-16-7-17(14-2 7)9-18(8-16)15-27/h1-6,10 -12,16-18,28H,7-9,13-15H2 ,(H,29,30)/t16-,17+,18-,2 7-; LDGIHZJOIQSHPB-HYVKCOOLSA-N |
c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC 6CC(C4)CC(C6)C5)O; OC(=O)c1ccc2cc(ccc2c1 )c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5 |
6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid |
| 23262 |  E9U |
26 | C15 H22 N3 O9 P S | InChI=1S/C15H22N3O9PS/c1- 8-13(19)10(9(4-17-8)6-27- 28(24,25)26)5-18-12(15(22 )23)2-3-29-7-11(16)14(20) 21/h4-5,11-12,19H,2-3,6-7 ,16H2,1H3,(H,20,21)(H,22, 23)(H2,24,25,26)/b18-5+/t 11-,12-/m0/s1; BNRWEPGYMATFEB-QIDXEYLZSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCS C[C@@H](C(=O)O)N)C(=O)O)O; Cc1ncc(CO[P]( O)(O)=O)c(C=N[C@@H](CCSC[C@H](N)C(O)=O)C (O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC (CCSCC(C(=O)O)N)C(=O)O)O; Cc1ncc(CO[P](O )(O)=O)c(C=N[CH](CCSC[CH](N)C(O)=O)C(O)= O)c1O |
(2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid |
| 23263 |  E9V CHEMBL1229144 ZINC000000901700 |
0 | C7 H11 N3 O2 | InChI=1S/C7H11N3O2/c1-8-6 (7(11)12)2-5-3-9-4-10-5/h 3-4,6,8H,2H2,1H3,(H,9,10) (H,11,12)/t6-/m0/s1; CYZKJBZEIFWZSR-LURJTMIESA-N |
CN[C@@H](Cc1[nH]cnc1)C(O)=O; CNC(Cc1cnc[ NH]1)C(=O)O; CNC(Cc1cnc[nH]1)C(=O)O; CN[ CH](Cc1[nH]cnc1)C(O)=O; CN[C@@H](Cc1cnc[ nH]1)C(=O)O |
N-methyl-L-histidine |
| 23264 |  E9W |
1 | C15 H18 N9 O4 S | InChI=1S/C15H17N9O4S/c1-2 -3-18-8(25)5-29-15-22-9-1 2(16)19-6-20-13(9)24(15)1 4-11(27)10(26)7(28-14)4-2 1-23-17/h1,6-7,10-11,14,1 7,26-27H,3-5H2,(H2-,16,18 ,19,20,25)/p+1/t7-,10-,11 -,14-/m1/s1; JLTMRFGYLXJIRU-FRJWGUMJSA-O |
C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN= [N+]=N)O)O)N; Nc1ncnc2n([CH]3O[CH](CN=[N +]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H] (O)[C@H]3O)c(SCC(=O)NCC#C)nc12; C#CCNC(= O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C @H](O3)CN=[N+]=N)O)O)N |
azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium |
| 23265 |  E9X CHEMBL4803508 |
4 | C21 H27 Cl N6 O | InChI=1S/C21H27ClN6O/c1-2 1(2)26-19(23)25-20(24)28( 21)29-14-6-13-27(15-16-7- 4-3-5-8-16)18-11-9-17(22) 10-12-18/h3-5,7-12H,6,13- 15H2,1-2H3,(H4,23,24,25,2 6); XYRZUDPANKUJKS-UHFFFAOYSA-N |
CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3cc c(Cl)cc3; CC1(N=C(N=C(N1OCCCN(Cc2ccccc2) c3ccc(cc3)Cl)N)N)C |
1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine |
| 23266 |  E9Y CHEMBL4095734 |
2 | C17 H18 N4 O2 | InChI=1S/C17H18N4O2/c1-10 -15-16(18-11(2)19-17(15)2 3-20-10)21-8-4-5-12-9-13( 22-3)6-7-14(12)21/h6-7,9H ,4-5,8H2,1-3H3; CCPOZSSQYAHSEH-UHFFFAOYSA-N |
c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C; C c1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC; CO c1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34 |
1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline |
| 23267 |  E9Z ZINC000098208818 |
1 | C16 H19 Cl N4 O2 | InChI=1S/C16H19ClN4O2/c1- 22-8-9-23-13-6-4-12(5-7-1 3)20-16-18-10-14(17)15(21 -16)19-11-2-3-11/h4-7,10- 11H,2-3,8-9H2,1H3,(H2,18, 19,20,21); JFFMERHILPGKFE-UHFFFAOYSA-N |
Clc1cnc(nc1NC2CC2)Nc3ccc(OCCOC)cc3; COCC Oc1ccc(cc1)Nc2ncc(c(n2)NC3CC3)Cl; COCCOc 1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1 |
5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine |
| 23268 |  EA0 CHEMBL4804000 |
6 | C13 H17 Cl N6 O2 | InChI=1S/C13H17ClN6O2/c1- 13(2)19-11(15)18-12(16)20 (13)22-7-10(21)17-9-5-3-8 (14)4-6-9/h3-6H,7H2,1-2H3 ,(H,17,21)(H4,15,16,18,19 ); NFSDKWLTDMRPDV-UHFFFAOYSA-N |
CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C ; CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)c c2 |
2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide |
| 23269 |  EA1 DB01952 ZINC000012501389 |
2 | C7 H5 N5 | InChI=1S/C7H5N5/c1-2-12-4 -11-6-5(7(12)8-1)9-3-10-6 /h1-4H,(H,9,10); OGVOXGPIHFKUGM-UHFFFAOYSA-N |
n2cnc3ncn1c(ncc1)c23; c1cn2cnc3c(c2n1)nc [nH]3; [nH]1cnc2c1ncn3ccnc23 |
3H-IMIDAZO[2,1-I]PURINE; 1,N6-ETHENOADENINE |
| 23270 |  EA2 |
2 | C2 H9 N O7 P2 | InChI=1S/C2H9NO7P2/c3-1-2 -9-12(7,8)10-11(4,5)6/h1- 3H2,(H,7,8)(H2,4,5,6); VOBNSQKMDIOJTQ-UHFFFAOYSA-N |
C(COP(=O)(O)OP(=O)(O)O)N; C(CO[P@@](=O)( O)OP(=O)(O)O)N; NCCO[P@](O)(=O)O[P](O)(O )=O; NCCO[P](O)(=O)O[P](O)(O)=O; O=P(O)( OP(=O)(OCCN)O)O |
AMINOETHANOLPYROPHOSPHATE |
| 23271 |  EA3 CHEMBL4450545 |
6 | C15 H21 Cl N2 O4 S2 | InChI=1S/C15H21ClN2O4S2/c 16-12-9-13(23-10-4-2-1-3- 5-10)11(15(20)18-6-7-19)8 -14(12)24(17,21)22/h8-10, 19H,1-7H2,(H,18,20)(H2,17 ,21,22); PSEDAEWMXCWYRT-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)c c1Cl; c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2 )C(=O)NCCO |
4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide |
| 23272 |  EA4 CHEMBL3647424 ZINC000095921255 |
5 | C12 H17 N3 O3 | InChI=1S/C12H17N3O3/c1-2- 18-11(16)8-15-12(17)14-7- 9-3-5-10(13)6-4-9/h3-6H,2 ,7-8,13H2,1H3,(H2,14,15,1 7); UCMPTJMHPJQEED-UHFFFAOYSA-N |
CCOC(=O)CNC(=O)NCc1ccc(cc1)N; CCOC(=O)CN C(=O)NCc1ccc(N)cc1; O=C(OCC)CNC(=O)NCc1c cc(N)cc1 |
ethyl N-[(4-aminobenzyl)carbamoyl]glycinate |
| 23273 |  EA5 ZINC000038792052 |
2 | C13 H22 N3 O7 P | InChI=1S/C13H22N3O7P/c1-8 -13(19)11(6-15-5-10(14)2- 3-12(17)18)9(4-16-8)7-23- 24(20,21)22/h4,10,15,19H, 2-3,5-7,14H2,1H3,(H,17,18 )(H2,20,21,22)/t10-/m0/s1; DSCJVPXIMLLBAH-JTQLQIEISA-N |
O=C(O)CCC(N)CNCc1c(cnc(c1O)C)COP(=O)(O)O ; Cc1ncc(CO[P](O)(O)=O)c(CNC[C@@H](N)CCC (O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNCC (CCC(=O)O)N)O; Cc1c(c(c(cn1)COP(=O)(O)O) CNC[C@H](CCC(=O)O)N)O; Cc1ncc(CO[P](O)(O )=O)c(CNC[CH](N)CCC(O)=O)c1O |
(4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID |
| 23274 |  EA6 CHEMBL4803414 |
2 | C14 H19 Cl F N5 O2 | InChI=1S/C14H19ClFN5O2/c1 -14(2)20-12(17)19-13(18)2 1(14)23-7-3-6-22-11-5-4-9 (16)8-10(11)15/h4-5,8H,3, 6-7H2,1-2H3,(H4,17,18,19, 20); LWMCHYYYRYHTJY-UHFFFAOYSA-N |
CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl; CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C |
1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine |
| 23275 |  EA7 CHEMBL5562037 |
3 | C17 H15 F2 N5 O2 | InChI=1S/C17H15F2N5O2/c1- 4-5-24-13-8-20-17(22-15(1 3)23(3)9(2)16(24)26)21-10 -6-11(18)14(25)12(19)7-10 /h1,6-9,25H,5H2,2-3H3,(H, 20,21,22)/t9-/m1/s1; IIBALDWMKAODIG-SECBINFHSA-N |
C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c( c(c3)F)O; CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c (c(c3)F)O)F)CC#C; C[C@H]1N(C)c2nc(Nc3cc( F)c(O)c(F)c3)ncc2N(CC#C)C1=O; C[C@@H]1C( =O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC# C; C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc 2N(CC#C)C1=O |
(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
| 23276 |  EA9 |
1 | C27 H26 N4 O4 | InChI=1S/C27H26N4O4/c1-3- 13-35-21-11-10-18(14-22(2 1)34-2)26-23-24(19-8-4-5- 9-20(19)32)29-30-25(23)27 (33)31(26)16-17-7-6-12-28 -15-17/h4-12,14-15,26,32H ,3,13,16H2,1-2H3,(H,29,30 )/t26-/m1/s1; VDJNZGXOMKRJML-AREMUKBSSA-N |
CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N 2Cc4cccnc4)c5ccccc5O; CCCOc1ccc(cc1OC)[C H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c 24; CCCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2 Cc4cccnc4)c5ccccc5O; CCCOc1ccc(cc1OC)[C@ H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c 24 |
(4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
| 23277 |  EAA CHEMBL456 DB00903 ZINC000000001382 |
21 | C13 H12 Cl2 O4 | InChI=1S/C13H12Cl2O4/c1-3 -7(2)13(18)8-4-5-9(12(15) 11(8)14)19-6-10(16)17/h4- 5H,2-3,6H2,1H3,(H,16,17); AVOLMBLBETYQHX-UHFFFAOYSA-N |
Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl; C CC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl; CCC (=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O |
ETHACRYNIC ACID |
| 23278 |  EAB ZINC000058633461 |
0 | C15 H15 N3 O2 | InChI=1S/C15H15N3O2/c16-1 0-12-4-2-6-14(8-12)18-17- 13-5-1-3-11(7-13)9-15(19) 20/h1-8H,9-10,16H2,(H,19, 20)/b18-17+; RHNJRPYVLIXHAK-ISLYRVAYSA-N |
c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O; c1cc (cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O; NCc1cc cc(c1)N=Nc2cccc(CC(O)=O)c2; O=C(O)Cc2ccc c(/N=N/c1cccc(c1)CN)c2 |
(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID |
| 23279 |  EAC CHEMBL169176 ZINC000096014346 |
4 | C6 H10 O3 | InChI=1S/C6H10O3/c1-3-9-6 (8)4-5(2)7/h3-4H2,1-2H3; XYIBRDXRRQCHLP-UHFFFAOYSA-N |
CCOC(=O)CC(=O)C; O=C(C)CC(=O)OCC; CCOC(= O)CC(C)=O |
ethyl 3-oxobutanoate |
| 23280 |  EAD ZINC000098208819 |
1 | C29 H36 N8 O15 P2 | InChI=1S/C29H36N8O15P2/c1 -2-14-7-13(3-5-32-14)20(3 8)15-4-6-36(8-16(15)26(31 )43)28-23(41)21(39)17(50- 28)9-48-53(44,45)52-54(46 ,47)49-10-18-22(40)24(42) 29(51-18)37-12-35-19-25(3 0)33-11-34-27(19)37/h3-8, 11-12,15,17-18,21-24,28-2 9,39-42H,2,9-10H2,1H3,(H2 ,31,43)(H,44,45)(H,46,47) (H2,30,33,34)/t15-,17+,18 +,21+,22+,23+,24+,28+,29+ /m0/s1; KVEIKWLOSUPDGF-OYBINNFYSA-N |
CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[C H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O [CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH] (O)[CH]3O; CCc1cc(ccn1)C(=O)[C@H]2C=CN(C =C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)C O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H] ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O; CCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C( C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n 5cnc6c5ncnc6N)O)O)O)O; CCc1cc(ccn1)C(=O) [C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P ](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H]( O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@ H]3O |
{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE; 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE |
| 23281 |  EAE CHEMBL408982 ZINC000004793192 |
12 | C13 H15 N O2 S | InChI=1S/C13H15NO2S/c1-4- 14-11-8-10(16-3)5-6-12(11 )17-13(14)7-9(2)15/h5-8H, 4H2,1-3H3/b13-7-; BGVLELSCIHASRV-QPEQYQDCSA-N |
CCN1c2cc(ccc2SC1=CC(=O)C)OC; CCN1C(Sc2cc c(OC)cc12)=CC(C)=O; CCN\1c2cc(ccc2S/C1=C \C(=O)C)OC; CCN1/C(Sc2ccc(OC)cc12)=C/C(C )=O |
(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one |
| 23282 |  EAF ZINC000008845352 |
1 | C25 H22 N4 O3 | InChI=1S/C25H22N4O3/c1-2- 32-18-11-9-17(10-12-18)24 -21-22(19-7-3-4-8-20(19)3 0)27-28-23(21)25(31)29(24 )15-16-6-5-13-26-14-16/h3 -14,24,30H,2,15H2,1H3,(H, 27,28)/t24-/m1/s1; OPUCTGDZUQCRQM-XMMPIXPASA-N |
CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccn c4)c5ccccc5O; CCOc1ccc(cc1)[C@@H]2c3c(n[ nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O; CCOc1cc c(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5c cccc5O)c24; CCOc1ccc(cc1)[C@H]2N(Cc3cccn c3)C(=O)c4[nH]nc(c5ccccc5O)c24 |
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
| 23283 |  EAG ZINC000034523738 |
0 | C10 H20 N2 O6 | InChI=1S/C10H20N2O6/c1-5( 14)12-7-9(16)8(15)6(4-13) 18-10(7)17-3-2-11/h6-10,1 3,15-16H,2-4,11H2,1H3,(H, 12,14)/t6-,7-,8-,9-,10-/m 1/s1; QCTRCKYGWQLWGS-VVULQXIFSA-N |
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO )O[C@H]1OCCN; CC(=O)NC1C(C(C(OC1OCCN)CO) O)O; O=C(NC1C(O)C(O)C(OC1OCCN)CO)C; CC(= O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN )CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH]( CO)O[CH]1OCCN |
2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside; 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside; 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE; 2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucoside; 2-aminoethyl 2-acetamido-2-deoxy-D-glucoside; 2-aminoethyl 2-acetamido-2-deoxy-glucoside |
| 23284 |  EAH ZINC000064474589 |
5 | C20 H32 O3 | InChI=1S/C20H32O3/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-16-19(21)17-15-18-20(22 )23/h6-7,9-14,19,21H,2-5, 8,15-18H2,1H3,(H,22,23)/b 7-6-,10-9-,12-11+,14-13+/ t19-/m1/s1; DVGDBDLZYCUGNU-LBIUVHPXSA-N |
CCCCC\C=C/C/C=C\C=C\C=C\C[C@@H](O)CCCC(O )=O; O=C(O)CCCC(O)C/C=C/C=C/C=C\C\C=C/CC CCC; CCCCCC=CCC=CC=CC=CC[CH](O)CCCC(O)=O ; CCCCCC=CCC=CC=CC=CCC(CCCC(=O)O)O; CCCC C\C=C/C\C=C/C=C/C=CC[C@H](CCCC(=O)O)O |
(5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid |
| 23285 |  EAI |
1 | C17 H20 O5 | InChI=1S/C17H20O5/c1-17(1 6(20)21-2)9-8-14(18)13(10 -17)15(19)22-11-12-6-4-3- 5-7-12/h3-7,13H,8-11H2,1- 2H3/t13-,17+/m0/s1; GCPXSVVUBYVMMX-SUMWQHHRSA-N |
COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OCc2 ccccc2; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(= O)OCc2ccccc2; CC1(CCC(=O)C(C1)C(=O)OCc2c cccc2)C(=O)OC; C[C@]1(CCC(=O)[C@H](C1)C( =O)OCc2ccccc2)C(=O)OC |
~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
| 23286 |  EAJ CHEMBL4168210 ZINC000002574063 |
4 | C14 H12 O3 | InChI=1S/C14H12O3/c1-17-1 3-8-3-2-7-12(13)10-5-4-6- 11(9-10)14(15)16/h2-9H,1H 3,(H,15,16); COUUHAJQLHMNJM-UHFFFAOYSA-N |
COc1ccccc1c2cccc(c2)C(O)=O; COc1ccccc1c2 cccc(c2)C(=O)O |
3-(2-methoxyphenyl)benzoic acid |
| 23287 |  EAL CHEMBL577 DB09477 ZINC000003812851 |
4 | C18 H24 N2 O5 | InChI=1S/C18H24N2O5/c1-12 (16(21)20-11-5-8-15(20)18 (24)25)19-14(17(22)23)10- 9-13-6-3-2-4-7-13/h2-4,6- 7,12,14-15,19H,5,8-11H2,1 H3,(H,22,23)(H,24,25)/t12 -,14-,15-/m0/s1; LZFZMUMEGBBDTC-QEJZJMRPSA-N |
CC(C(=O)N1CCCC1C(=O)O)NC(CCc2ccccc2)C(=O )O; C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N 2CCC[CH]2C(O)=O; O=C(O)C2N(C(=O)C(NC(C(= O)O)CCc1ccccc1)C)CCC2; C[C@H](N[C@@H](CC c1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O; C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](C Cc2ccccc2)C(=O)O |
1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE; ENALAPRILAT INHIBITOR |
| 23288 |  EAM CHEMBL1232461 DB16239 ZINC000058655571 |
8 | C22 H22 Cl N5 O2 | InChI=1S/C22H22ClN5O2/c1- 4-24-20(29)12-18-22-27-26 -13(2)28(22)19-10-9-16(30 -3)11-17(19)21(25-18)14-5 -7-15(23)8-6-14/h5-11,18H ,4,12H2,1-3H3,(H,24,29)/t 18-/m0/s1; AAAQFGUYHFJNHI-SFHVURJKSA-N |
Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC (=O)NCC)cc4; CCNC(=O)CC1c2nnc(n2-c3ccc(c c3C(=N1)c4ccc(cc4)Cl)OC)C; CCNC(=O)C[C@H ]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)O C)C; CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc (OC)ccc3n4c(C)nnc14; CCNC(=O)C[C@@H]1N=C (c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 |
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide |
| 23289 |  EAN |
0 | C13 H17 N2 O8 P | InChI=1S/C13H17N2O8P/c1-6 -5-15(11(17)14-9(6)16)8-4 -12(18)2-7-3-13(7,10(12)2 2-8)23-24(19,20)21/h5,7-8 ,10,18H,2-4H2,1H3,(H,14,1 6,17)(H2,19,20,21)/t7-,8- ,10+,12+,13-/m1/s1; GOQODLUGMVNILT-ZIDZYHNGSA-N |
CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(= O)(O)O)O; CC1=CN([CH]2C[C]3(O)C[CH]4C[C] 4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O; CC1=C N([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O) (O)=O)[C@H]3O2)C(=O)NC1=O; CC1=CN(C(=O)N C1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3 O2)OP(=O)(O)O)O |
[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate |
| 23290 |  EAO CHEMBL167055 DB20402 ZINC000035645588 |
1 | C12 H11 N O6 | InChI=1S/C12H11NO6/c1-6(1 4)9(7(2)15)3-8-4-10(13(18 )19)12(17)11(16)5-8/h3-5, 16-17H,1-2H3; UPMRZALMHVUCIN-UHFFFAOYSA-N |
CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C (=O)C; CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O -])=O)C(C)=O |
3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione |
| 23291 |  EAP DB02907 ZINC000006360400 |
0 | C2 H6 N O4 P | InChI=1S/C2H6NO4P/c3-1-2- 7-8(4,5)6/h1-2H,3H2,(H2,4 ,5,6)/b2-1+; KYMLMTPYCDIFEC-OWOJBTEDSA-N |
NC=CO[P](O)(O)=O; N/C=C/O[P](O)(O)=O; C( =COP(=O)(O)O)N; O=P(O\C=C\N)(O)O |
2-AMINO-VINYL-PHOSPHATE |
| 23292 |  EAQ CHEMBL5200367 |
2 | C20 H20 N6 O | InChI=1S/C20H20N6O/c1-20( 2,3)16-6-4-13(8-21-16)19( 27)25-17-12-26-11-14(5-7- 18(26)24-17)15-9-22-23-10 -15/h4-12H,1-3H3,(H,22,23 )(H,25,27); BNBGXFKXNXXHEZ-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c 4c[nH]nc4 |
6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide |
| 23293 |  EAR CHEMBL4529959 |
1 | C17 H16 Cl N3 O3 | InChI=1S/C17H16ClN3O3/c1- 3-24-16(23)10-20-11(2)8-1 5(22)21-9-14(19-17(20)21) 12-4-6-13(18)7-5-12/h4-9H ,3,10H2,1-2H3; RLGJDVZNHWILQI-UHFFFAOYSA-N |
CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)c c3)C; CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3cc c(cc3)Cl |
ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate |
| 23294 |  EAS CHEMBL4167713 |
1 | C25 H27 Cl2 N5 O | InChI=1S/C25H27Cl2N5O/c26 -17-1-3-23-20(10-17)15(12 -29-23)9-22(28)25(33)31-1 9-5-7-32(8-6-19)14-16-13- 30-24-4-2-18(27)11-21(16) 24/h1-4,10-13,19,22,29-30 H,5-9,14,28H2,(H,31,33)/t 22-/m0/s1; BJPLGTMYTDRCKD-QFIPXVFZSA-N |
c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)NC3CC N(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; N[C@@H](C c1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4 c[nH]c5ccc(Cl)cc45; c1cc2c(cc1Cl)c(c[nH] 2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5) Cl)N; N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N C3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45; n5c1ccc (Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc 3)CC4)=O)N)c5 |
5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
| 23295 |  EAT CHEMBL2407928 |
2 | C12 H15 N3 O2 | InChI=1S/C12H15N3O2/c1-6- 10(16)11(17)9(13-6)12-14- 7-4-2-3-5-8(7)15-12/h2-6, 9-11,13,16-17H,1H3,(H,14, 15)/t6-,9+,10+,11-/m0/s1; WKDUAKZZRFRSAE-HCPDIIQCSA-N |
OC3C(c2nc1ccccc1n2)NC(C)C3O; CC1C(C(C(N1 )c2[nH]c3ccccc3n2)O)O; C[C@H]1[C@H]([C@H ]([C@@H](N1)c2[nH]c3ccccc3n2)O)O; C[CH]1 N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2; C[ C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3cc ccc3n2 |
(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol |
| 23296 |  EAU CHEMBL4208241 |
2 | C16 H21 N7 O2 | InChI=1S/C16H21N7O2/c17-1 3-12(15(24)22-16(18)19)20 -11(10-6-5-9-25-10)14(21- 13)23-7-3-1-2-4-8-23/h5-6 ,9H,1-4,7-8H2,(H2,17,21)( H4,18,19,22,24); XDWIBAHBFLHWJO-UHFFFAOYSA-N |
[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3 CCCCCC3)N; NC(=N)NC(=O)c1nc(c2occc2)c(nc 1N)N3CCCCCC3; c1cc(oc1)c2c(nc(c(n2)C(=O) NC(=N)N)N)N3CCCCCC3 |
3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide |
| 23297 |  EAV CHEMBL4175584 |
1 | C26 H30 Cl N5 O | InChI=1S/C26H30ClN5O/c1-1 6-2-4-21-17(13-30-25(21)1 0-16)11-23(28)26(33)31-20 -6-8-32(9-7-20)15-18-14-2 9-24-5-3-19(27)12-22(18)2 4/h2-5,10,12-14,20,23,29- 30H,6-9,11,15,28H2,1H3,(H ,31,33)/t23-/m0/s1; OWWMFASLJBNPBO-QHCPKHFHSA-N |
Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[n H]c5ccc(Cl)cc45)c[nH]c2c1; Cc1ccc2c(C[CH ](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc4 5)c[nH]c2c1; N(C(C(Cc2c1ccc(C)cc1nc2)N)= O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5; Cc1ccc 2c(c1)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4 c[nH]c5c4cc(cc5)Cl)N; Cc1ccc2c(c1)[nH]cc 2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)C l)N |
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide |
| 23298 |  EAW ZINC000020255888 |
2 | C10 H13 Br N2 O2 S | InChI=1S/C10H13BrN2O2S/c1 1-9-5-1-2-6-10(9)12-16(14 ,15)13-7-3-4-8-13/h1-2,5- 6,12H,3-4,7-8H2; SKZKXVWQIHWABR-UHFFFAOYSA-N |
Brc1ccccc1N[S](=O)(=O)N2CCCC2; c1ccc(c(c 1)NS(=O)(=O)N2CCCC2)Br |
N-(2-bromophenyl)pyrrolidine-1-sulfonamide |
| 23299 |  EAX ZINC000000901063 |
5 | C4 H8 O5 | InChI=1S/C4H8O5/c5-1-2(6) 3(7)4(8)9/h2-3,5-7H,1H2,( H,8,9)/t2-,3-/m1/s1; JPIJQSOTBSSVTP-PWNYCUMCSA-N |
OC[CH](O)[CH](O)C(O)=O; C([C@H]([C@H](C( =O)O)O)O)O; O=C(O)C(O)C(O)CO; OC[C@@H](O )[C@@H](O)C(O)=O; C(C(C(C(=O)O)O)O)O |
(2R,3R)-2,3,4-trihydroxybutanoic acid; erythronic acid |
| 23300 |  EAY |
1 | C7 H7 N O4 | InChI=1S/C7H7NO4/c8-5-4(6 (9)10)2-1-3-12-7(5)11/h1- 3,7-8,11H,(H,9,10)/b8-5+/ t7-/m1/s1; UYPQDLOIVBUHNZ-KBUNYLKBSA-N |
[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O; O[CH] 1OC=CC=C(C(O)=O)C1=N; O[C@@H]1OC=CC=C(C( O)=O)C1=N; [N@H]=C1C(C(O)=O)=CC=COC1O; C 1=COC(C(=N)C(=C1)C(=O)O)O |
(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid |
| 23301 |  EAZ CHEMBL5287080 |
3 | C19 H24 N4 O | InChI=1S/C19H24N4O/c1-12( 2)6-16(20)11-24-17-7-15(9 -21-10-17)14-4-5-19-18(8- 14)13(3)22-23-19/h4-5,7-1 0,12,16H,6,11,20H2,1-3H3, (H,22,23)/t16-/m0/s1; CEDLXWRFEZCVEU-INIZCTEOSA-N |
Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OCC(CC(C)C) N; Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OC[C@H]( CC(C)C)N; CC(C)C[C@H](N)COc1cncc(c1)c2cc c3n[nH]c(C)c3c2; CC(C)C[CH](N)COc1cncc(c 1)c2ccc3n[nH]c(C)c3c2 |
(2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine |
| 23302 |  EB0 CHEMBL3780398 ZINC000001463014 |
1 | C19 H15 F N2 O3 S | InChI=1S/C19H15FN2O3S/c1- 2-22-16-10-11-17(14-4-3-5 -15(18(14)16)19(22)23)26( 24,25)21-13-8-6-12(20)7-9 -13/h3-11,21H,2H2,1H3; SUFMFRWLORNKTP-UHFFFAOYSA-N |
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4 ccc(F)cc4; CCN1c2ccc(c3c2c(ccc3)C1=O)S(= O)(=O)Nc4ccc(cc4)F; CCN2C(=O)c1c3c(ccc1) c(ccc23)S(=O)(=O)Nc4ccc(F)cc4 |
1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide |
| 23303 |  EB1 CHEMBL2131874 ZINC000003925433 |
1 | C30 H46 O3 | InChI=1S/C30H46O3/c1-6-30 (33,7-2)18-9-8-11-21(3)26 -15-16-27-23(12-10-17-29( 26,27)5)13-14-24-19-25(31 )20-28(32)22(24)4/h8-9,11 ,13-14,18,21,25-28,31-33H ,4,6-7,10,12,15-17,19-20H 2,1-3,5H3/b11-8+,18-9+,23 -13+,24-14-/t21-,25-,26-, 27+,28+,29-/m1/s1; LVLLALCJVJNGQQ-SEODYNFXSA-N |
OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(\C=C\C=C\ C(O)(CC)CC)C)CCC12)CC(O)C3; CCC(O)(CC)C= CC=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C 3C[CH](O)C[CH](O)C3=C; CCC(CC)(C=C\C=C\[ C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\ C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O; CCC(O )(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@H]2C(/ CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3 =C; CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC= C3CC(CC(C3=C)O)O)C)O |
SEOCALCITOL; 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLO HEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHOMO-1ALPHA,25-DIHYDROXYVITAMIN D3 |
| 23304 |  EB2 CHEMBL3781752 ZINC000263621072 |
1 | C20 H24 N2 O3 S | InChI=1S/C20H24N2O3S/c1-2 -22-17-12-13-18(15-10-7-1 1-16(19(15)17)20(22)23)26 (24,25)21-14-8-5-3-4-6-9- 14/h7,10-14,21H,2-6,8-9H2 ,1H3; TWESOBGJQLUFED-UHFFFAOYSA-N |
CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4 CCCCCC4; CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O) (=O)NC4CCCCCC4; C1CCCCCC1NS(=O)(c2c4c3c( cc2)N(C(c3ccc4)=O)CC)=O |
N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide |
| 23305 |  EB3 CHEMBL3781471 ZINC000000956877 |
1 | C19 H22 N2 O3 S | InChI=1S/C19H22N2O3S/c1-2 -21-16-11-12-17(14-9-6-10 -15(18(14)16)19(21)22)25( 23,24)20-13-7-4-3-5-8-13/ h6,9-13,20H,2-5,7-8H2,1H3; JFSBLFHOLQSPDO-UHFFFAOYSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CC CCC4; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)( =O)NC4CCCCC4; C1C(CCCC1)NS(=O)(c3ccc2N(C (c4c2c3ccc4)=O)CC)=O |
N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide |
| 23306 |  EB4 CHEMBL432995 |
22 | C30 H27 N3 O15 | InChI=1S/C30H27N3O15/c34- 19-7-1-4-13(22(19)37)25(4 0)31-16-10-46-29(44)18(33 -27(42)15-6-3-9-21(36)24( 15)39)12-48-30(45)17(11-4 7-28(16)43)32-26(41)14-5- 2-8-20(35)23(14)38/h1-9,1 6-18,34-39H,10-12H2,(H,31 ,40)(H,32,41)(H,33,42)/t1 6-,17-,18-/m0/s1; SERBHKJMVBATSJ-BZSNNMDCSA-N |
O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O )c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c 4O; c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC (=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4 cccc(c4O)O; Oc1cccc(C(=O)N[C@H]2COC(=O)[ C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O) c3O)NC(=O)c4cccc(O)c4O)c1O; c1cc(c(c(c1) O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H ](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc (c4O)O; Oc1cccc(C(=O)N[CH]2COC(=O)[CH](C OC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC( =O)c4cccc(O)c4O)c1O |
N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide); Enterobactin |
| 23307 |  EB5 CHEMBL3780093 ZINC000005598026 |
1 | C15 H16 N2 O3 S | InChI=1S/C15H16N2O3S/c1-3 -16-21(19,20)13-9-8-12-14 -10(13)6-5-7-11(14)15(18) 17(12)4-2/h5-9,16H,3-4H2, 1-2H3; AQNBGQLJCYVCBR-UHFFFAOYSA-N |
CCNS(=O)(c2ccc1N(C(c3c1c2ccc3)=O)CC)=O; CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23 ; CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC |
N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide |
| 23308 |  EB6 |
1 | C33 H27 N O7 | InChI=1S/C33H27NO7/c1-39- 26-18-14-23(30(35)21-26)1 5-19-31(36)41-25-16-12-22 (13-17-25)20-29(33(38)40- 2)34-28-11-7-6-10-27(28)3 2(37)24-8-4-3-5-9-24/h3-1 4,16-18,21,29,34-35H,20H2 ,1-2H3/t29-/m0/s1; CEHNFAIQCQNZKE-LJAQVGFWSA-N |
COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2 O)cc1)Nc3ccccc3C(=O)c4ccccc4; COc1ccc(c( c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC) Nc3ccccc3C(=O)c4ccccc4; COC(=O)[C@H](Cc1 ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3 C(=O)c4ccccc4; COc1ccc(c(c1)O)C#CC(=O)Oc 2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4cccc c4 |
methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate |
| 23309 |  EB7 CHEMBL3780706 ZINC000263620618 |
1 | C19 H14 Cl F N2 O3 S | InChI=1S/C19H14ClFN2O3S/c 1-2-23-16-8-7-15(12-4-3-5 -13(18(12)16)19(23)24)22- 27(25,26)17-9-6-11(21)10- 14(17)20/h3-10,22H,2H2,1H 3; JRNIXDMQFKHQLE-UHFFFAOYSA-N |
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccc(F)cc 4Cl)ccc1c23; CCN1c2ccc(c3c2c(ccc3)C1=O)N S(=O)(=O)c4ccc(cc4Cl)F; Clc1cc(F)ccc1S(= O)(=O)Nc2c4c3c(cc2)N(C(c3ccc4)=O)CC |
2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide |
| 23310 |  EB8 CHEMBL3780234 ZINC000263621250 |
1 | C21 H18 N2 O5 S | InChI=1S/C21H18N2O5S/c1-3 -23-17-12-11-16(13-8-6-9- 15(19(13)17)20(23)24)22-2 9(26,27)18-10-5-4-7-14(18 )21(25)28-2/h4-12,22H,3H2 ,1-2H3; XYXMTYNVLDJNPM-UHFFFAOYSA-N |
CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4C( =O)OC)ccc1c23; CCN1c2ccc(c3c2c(ccc3)C1=O )NS(=O)(=O)c4ccccc4C(=O)OC; CCN1c3c2c(C1 =O)cccc2c(cc3)NS(=O)(c4c(cccc4)C(OC)=O)= O |
methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate |
| 23311 |  EB9 CHEMBL3781755 ZINC000000754466 |
1 | C19 H16 N2 O3 S | InChI=1S/C19H16N2O3S/c1-2 -21-17-12-11-16(14-9-6-10 -15(18(14)17)19(21)22)20- 25(23,24)13-7-4-3-5-8-13/ h3-12,20H,2H2,1H3; LIRJKOSHTDJEPJ-UHFFFAOYSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc ccc4; CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc ccc4)ccc1c23; CCN2C(=O)c1c3c(ccc1)c(ccc2 3)NS(=O)(=O)c4ccccc4 |
N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide |
| 23312 |  EBB CHEMBL5186007 |
4 | C15 H14 N4 O S | InChI=1S/C15H14N4OS/c1-9- 4-5-11-13(10(9)2)18-12(19 -14(11)20)8-21-15-16-6-3- 7-17-15/h3-7H,8H2,1-2H3,( H,18,19,20); NHFMMPLQVIZDPX-UHFFFAOYSA-N |
Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3; Cc1cc c2c(c1C)N=C(NC2=O)CSc3ncccn3 |
7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one |
| 23313 |  EBC CHEMBL1911792 ZINC000004748387 |
1 | C6 H10 I2 N2 O2 | InChI=1S/C6H10I2N2O2/c7-3 -5(11)9-1-2-10-6(12)4-8/h 1-4H2,(H,9,11)(H,10,12); RLFPCLMBTQOMLI-UHFFFAOYSA-N |
ICC(=O)NCCNC(=O)CI; C(CNC(=O)CI)NC(=O)CI ; O=C(NCCNC(=O)CI)CI |
N,N'-ethane-1,2-diylbis(2-iodoacetamide) |
| 23314 |  EBD ZINC000044460275 |
1 | C19 H19 N7 | InChI=1S/C19H19N7/c1-12-1 1-21-19(22-15-6-2-13(3-7- 15)8-9-20)24-18(12)23-17- 10-16(25-26-17)14-4-5-14/ h2-3,6-7,10-11,14H,4-5,8H 2,1H3,(H3,21,22,23,24,25, 26); IGDWIVFULVHAOF-UHFFFAOYSA-N |
Cc1cnc(nc1Nc2cc([nH]n2)C3CC3)Nc4ccc(cc4) CC#N; Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([n H]n3)C4CC4 |
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl}amino)phenyl]acetonitrile |
| 23315 |  EBE |
3 | C19 H16 F N3 O2 | InChI=1S/C19H16FN3O2/c1-1 2-21-10-15(11-22-12)13-6- 8-14(9-7-13)18(19(24)23-2 5)16-4-2-3-5-17(16)20/h2- 11,18,25H,1H3,(H,23,24)/t 18-/m0/s1; SFXMVIQZYOMYOF-SFHVURJKSA-N |
Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccc cc3F; Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3cccc c3F)C(=O)NO; Cc1ncc(cn1)c2ccc(cc2)C(c3cc ccc3F)C(=O)NO; Cc1ncc(cn1)c2ccc(cc2)[CH] (C(=O)NO)c3ccccc3F |
(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide |
| 23316 |  EBF CHEMBL49732 ZINC000000391177 |
1 | C10 H8 O3 | InChI=1S/C10H8O3/c1-12-8- 4-2-7-3-5-10(11)13-9(7)6- 8/h2-6H,1H3; LIIALPBMIOVAHH-UHFFFAOYSA-N |
COc1ccc2C=CC(=O)Oc2c1; COc1ccc2c(c1)OC(= O)C=C2 |
7-methoxychromen-2-one |
| 23317 |  EBG DB02645 ZINC000033821285 |
4 | C10 H18 O7 | InChI=1S/C10H18O7/c11-3-6 -7(12)8(13)9(14)10(17-6)1 5-2-1-5-4-16-5/h5-14H,1-4 H2/t5-,6+,7+,8-,9+,10-/m0 /s1; RZSIARIQGABJJE-DLXYEPTOSA-N |
OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@ H](O)[C@@H]1O; C1C(O1)CCOC2C(C(C(C(O2)CO )O)O)O; OC[CH]1O[CH](OCC[CH]2CO2)[CH](O) [CH](O)[CH]1O; O(CCC1OC1)C2OC(C(O)C(O)C2 O)CO; C1[C@@H](O1)CCO[C@@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O)O)O |
2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucopyranoside; 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-3,4,5-TRIOL; 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE; 2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucoside; 2-[(2S)-oxiran-2-yl]ethyl D-glucoside; 2-[(2S)-oxiran-2-yl]ethyl glucoside |
| 23318 |  EBH DB03335 ZINC000003861677 |
4 | C3 H7 Br O | InChI=1S/C3H7BrO/c1-3(5)2 -4/h3,5H,2H2,1H3/t3-/m0/s 1; WEGOLYBUWCMMMY-VKHMYHEASA-N |
C[C@H](O)CBr; C[C@@H](CBr)O; CC(CBr)O; C [CH](O)CBr; BrCC(O)C |
(2S)-1-bromopropan-2-ol |
| 23319 |  EBI CHEMBL575448 DB15399 ZINC000043203317 |
1 | C23 H24 F N9 O | InChI=1S/C23H24FN9O/c1-23 (21(34)26-15-7-8-18(24)25 -13-15)9-3-10-32(23)22-28 -20(17-4-2-11-33(17)31-22 )27-19-12-16(29-30-19)14- 5-6-14/h2,4,7-8,11-14H,3, 5-6,9-10H2,1H3,(H,26,34)( H2,27,28,29,30,31)/t23-/m 0/s1; LQVXSNNAFNGRAH-QHCPKHFHSA-N |
CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5C C5)C(=O)Nc6ccc(nc6)F; C[C]1(CCCN1c2nn3cc cc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F )nc6; C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc( c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6; C[C@]1(CC CN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(= O)Nc6ccc(nc6)F; Fc1ncc(cc1)NC(=O)C6(N(c3 nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C |
1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide; BMS-754807 |
| 23320 |  EBJ ZINC000012405203 |
4 | C2 H3 N3 S | InChI=1S/C2H3N3S/c6-2-1-3 -5-4-2/h1H,(H2,3,4,5,6); LLCOQBODWBFTDD-UHFFFAOYSA-N |
Sc1nnnc1; Sc1[nH]nnc1; c1c([nH]nn1)S | 1H-1,2,3-triazole-5-thiol |
| 23321 |  EBK CHEMBL3357688 ZINC000140233955 |
2 | C22 H26 Cl2 N6 O2 S | InChI=1S/C22H26Cl2N6O2S/c 1-14-21(15(2)29(4)26-14)2 7-33(31,32)22-18(23)11-17 (12-19(22)24)16-5-6-25-20 (13-16)30-9-7-28(3)8-10-3 0/h5-6,11-13,27H,7-10H2,1 -4H3; GQRWEJRYCBEXLY-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[ S](=O)(=O)Nc4c(C)nn(C)c4C; Cc1c(c(n(n1)C )C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CC N(CC4)C)Cl |
2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide |
| 23322 |  EBL CHEMBL5205388 |
1 | C26 H29 Cl F2 N6 O3 | InChI=1S/C26H29ClF2N6O3/c 1-13-7-16(36)11-35(10-13) 25-30-9-18(27)23(33-25)31 -15-5-6-19-17(8-15)20-21( 24(37)34(19)2)38-12-26(28 ,29)22(32-20)14-3-4-14/h5 -6,8-9,13-14,16,22,32,36H ,3-4,7,10-12H2,1-2H3,(H,3 0,31,33)/t13-,16+,22-/m0/ s1; GSGDUDAFETZSPM-IATAILRESA-N |
C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc 4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5) c4c3)n2; C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c( Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F) CO5)c4c3)n2; C[C@H]1C[C@H](CN(C1)c2ncc(c (n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC([C@@H] (N5)C6CC6)(F)F)Cl)O; CC1CC(CN(C1)c2ncc(c (n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC(C(N5)C 6CC6)(F)F)Cl)O |
(2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one |
| 23323 |  EBM ZINC000000288523 |
2 | C10 H12 I N O | InChI=1S/C10H12INO/c1-7(2 )12-10(13)8-5-3-4-6-9(8)1 1/h3-7H,1-2H3,(H,12,13); PSGIDUPRPSJZRV-UHFFFAOYSA-N |
CC(C)NC(=O)c1ccccc1I | 2-iodo-N-(1-methylethyl)benzamide |
| 23324 |  EBN CHEMBL3344321 |
1 | C28 H46 Cl2 N8 O3 | InChI=1S/C28H46Cl2N8O3/c2 9-21-12-9-19(15-22(21)30) 16-25(39)37-24(6-2-4-14-3 2)27(41)38-23(5-1-3-13-31 )26(40)35-17-18-7-10-20(1 1-8-18)36-28(33)34/h9,12, 15,18,20,23-24H,1-8,10-11 ,13-14,16-17,31-32H2,(H,3 5,40)(H,37,39)(H,38,41)(H 4,33,34,36)/t18-,20-,23-, 24-/m0/s1; OWKCLMWSCHVRNJ-BTDFZRAWSA-N |
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc c(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)N C(N)=N; NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O )Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC 2)NC(N)=N; c1cc(c(cc1CC(=O)NC(CCCCN)C(=O )NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl ; [H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CC CCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2) Cl)Cl; Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C( =O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN |
(S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide; 3,4-dichlorophenylacetyl-Lys-Lys-GCMA |
| 23325 |  EBO |
8 | C16 H24 N3 O8 P S | InChI=1S/C16H24N3O8PS/c1- 9-14(20)11(10(6-18-9)8-28 (25,26)27)7-19-13(16(23)2 4)3-5-29-4-2-12(17)15(21) 22/h6-7,12-13,20H,2-5,8,1 7H2,1H3,(H,21,22)(H,23,24 )(H2,25,26,27)/b19-7+/t12 -,13-/m0/s1; QGHPUHOZHNBFHZ-VNBISDOUSA-N |
Cc1c(c(c(cn1)CP(=O)(O)O)/C=N/[C@@H](CCSC C[C@@H](C(=O)O)N)C(=O)O)O; Cc1ncc(C[P](O )(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O) =O)c1O; Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H]( CCSCC[C@H](N)C(O)=O)C(O)=O)c1O; Cc1c(c(c (cn1)CP(=O)(O)O)C=NC(CCSCCC(C(=O)O)N)C(= O)O)O |
(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid |
| 23326 |  EBP DB02138 ZINC000002046934 |
9 | C12 H19 O3 P | InChI=1S/C12H19O3P/c1-4-1 4-16(13,15-5-2)10-12-8-6- 11(3)7-9-12/h6-9H,4-5,10H 2,1-3H3; QKGBKPZAXXBLJE-UHFFFAOYSA-N |
O=P(OCC)(OCC)Cc1ccc(cc1)C; CCO[P](=O)(Cc 1ccc(C)cc1)OCC; CCOP(=O)(Cc1ccc(cc1)C)OC C |
DIETHYL 4-METHYLBENZYLPHOSPHONATE |
| 23327 |  EBQ |
1 | C10 H20 O7 | InChI=1S/C10H20O7/c1-5(12 )2-3-16-10-9(15)8(14)7(13 )6(4-11)17-10/h5-15H,2-4H 2,1H3/t5-,6+,7+,8-,9+,10- /m0/s1; IQTXPPTUXXJFDH-DLXYEPTOSA-N |
CC(CCOC1C(C(C(C(O1)CO)O)O)O)O; C[C@@H](C CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO )O)O)O)O; C[C@H](O)CCO[C@H]1O[C@H](CO)[C @@H](O)[C@H](O)[C@H]1O; C[CH](O)CCO[CH]1 O[CH](CO)[CH](O)[CH](O)[CH]1O |
(3S)-3-hydroxybutyl alpha-D-glucopyranoside; (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{S})-3-oxidanylbutoxy]oxane-3,4,5-triol; reacted 3R,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE; (3S)-3-hydroxybutyl alpha-D-glucoside; (3S)-3-hydroxybutyl D-glucoside; (3S)-3-hydroxybutyl glucoside |
| 23328 |  EBR |
1 | C16 H19 N2 O6 P | InChI=1S/C16H19N2O6P/c1-1 1-16(20)15(13(8-18-11)10- 24-25(21,22)23)9-17-7-6-1 2-2-4-14(19)5-3-12/h2-5,7 -9,18-20H,6,10H2,1H3,(H2, 21,22,23)/b15-9-,17-7-; DXNWHWZTDLTPAE-VHWRWSQTSA-N |
CC1=C(/C(=C\N=C/Cc2ccc(cc2)O)/C(=CN1)COP (=O)(O)O)O; CC1=C(C(=CN=CCc2ccc(cc2)O)C( =CN1)COP(=O)(O)O)O; CC1=C(O)C(=CN=CCc2cc c(O)cc2)C(=CN1)CO[P](O)(O)=O; CC1=C(O)\C (=C/N=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O |
[(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl dihydrogen phosphate |
| 23329 |  EBS CHEMBL1232468 ZINC000017781867 |
5 | C18 H18 N4 O6 S4 | InChI=1S/C18H18N4O6S4/c1- 3-21-13-7-5-11(31(23,24)2 5)9-15(13)29-17(21)19-20- 18-22(4-2)14-8-6-12(32(26 ,27)28)10-16(14)30-18/h5- 10H,3-4H2,1-2H3,(H,23,24, 25)(H,26,27,28)/b19-17-,2 0-18+; ZTOJFFHGPLIVKC-YAFCTCPESA-N |
O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc (ccc3N4CC)S(=O)(=O)O)CC; CCN1C(Sc2cc(ccc 12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S] (O)(=O)=O; CCN1c2ccc(cc2SC1=NN=C3N(c4ccc (cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O; CCN1\C( Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(c cc4N/3CC)[S](O)(=O)=O |
3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM |
| 23330 |  EBT CHEMBL90621 ZINC000002545165 |
2 | C16 H24 N2 O4 | InChI=1S/C16H24N2O4/c1-10 (2)8-13(16(21)22)18-15(20 )14(19)12(17)9-11-6-4-3-5 -7-11/h3-7,10,12-14,19H,8 -9,17H2,1-2H3,(H,18,20)(H ,21,22)/t12-,13+,14-/m1/s 1; VGGGPCQERPFHOB-HZSPNIEDSA-N |
O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C; CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H]( Cc1ccccc1)N)O; CC(C)C[C@H](NC(=O)[C@H](O )[C@H](N)Cc1ccccc1)C(O)=O; CC(C)CC(C(=O) O)NC(=O)C(C(Cc1ccccc1)N)O; CC(C)C[CH](NC (=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O |
N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine; Epibestatin |
| 23331 |  EBU |
2 | C46 H56 N10 O6 | InChI=1S/C46H56N10O6/c47- 34(24-29-12-2-1-3-13-29)4 0(57)53-37-26-31-28-55(39 -18-7-5-15-33(31)39)22-9- 8-19-46(20-11-23-56(46)42 (59)36(52-41(37)58)17-10- 21-50-45(48)49)44(62)54-3 8(43(60)61)25-30-27-51-35 -16-6-4-14-32(30)35/h1-7, 12-16,18,27-28,34,36-38,5 1H,8-11,17,19-26,47H2,(H, 52,58)(H,53,57)(H,54,62)( H,60,61)(H4,48,49,50)/t34 -,36-,37-,38-,46-/m0/s1; HTMSDDNRAPLISB-FTROUKIFSA-N |
N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC [C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C (=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7c cccc37; N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn (CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2= O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7 ccccc37; c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3 cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N) N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N; [H ]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCC Cn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C @H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c 6cccc7)C(=O)O |
pepide inhibtor |
| 23332 |  EBV |
1 | C26 H28 Cl N5 O | InChI=1S/C26H28ClN5O/c27- 20-5-6-25-22(8-20)17(10-3 0-25)11-31-12-18-14-32(15 -19(18)13-31)26(33)23(28) 7-16-9-29-24-4-2-1-3-21(1 6)24/h1-6,8-10,18-19,23,2 9-30H,7,11-15,28H2/t18-,1 9+,23-/m0/s1; HTHTZBDFQBOXDD-YYDVJCTNSA-N |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H ]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N; N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN( C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56; n5cc(CC( C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3) N)c6c5cccc6; c1ccc2c(c1)c(c[nH]2)CC(C(=O )N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)N; N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H] 4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56 |
(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one |
| 23333 |  EBW CHEMBL140020 ZINC000003814201 |
5 | C27 H38 N2 O | InChI=1S/C27H38N2O/c1-7-2 1-28(3,4)25-15-9-23(10-16 -25)13-19-27(30)20-14-24- 11-17-26(18-12-24)29(5,6) 22-8-2/h7-12,15-18H,1-2,1 3-14,19-22H2,3-6H3/q+2; ZAEXMNKDGJNLTA-UHFFFAOYSA-N |
O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc( cc2)[N+](C)(C\C=C)C; C[N+](C)(CC=C)c1ccc (cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C; C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[ N+](C)(C)CC=C)cc1 |
4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM |
| 23334 |  EBX |
3 | C22 H26 N4 O5 | InChI=1S/C22H26N4O5/c1-6- 13(15-9-12(10-31-15)11(2) 3)24-16-17(21(29)20(16)28 )25-14-7-8-23-18(19(14)27 )22(30)26(4)5/h7-11,13,24 ,27H,6H2,1-5H3,(H,23,25)/ t13-/m1/s1; JSZQMZJVSCVDMA-CYBMUJFWSA-N |
CC[C@H](c1cc(co1)C(C)C)NC2=C(C(=O)C2=O)N c3ccnc(c3O)C(=O)N(C)C; CC[CH](NC1=C(Nc2c cnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C( C)C; CC[C@@H](NC1=C(Nc2ccnc(c2O)C(=O)N(C )C)C(=O)C1=O)c3occ(c3)C(C)C; CCC(c1cc(co 1)C(C)C)NC2=C(C(=O)C2=O)Nc3ccnc(c3O)C(=O )N(C)C |
4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide |
| 23335 |  EBY CHEMBL4162049 |
1 | C26 H30 Cl N5 O | InChI=1S/C26H30ClN5O/c1-1 6-2-4-24-21(10-16)17(13-2 9-24)11-23(28)26(33)31-20 -6-8-32(9-7-20)15-18-14-3 0-25-5-3-19(27)12-22(18)2 5/h2-5,10,12-14,20,23,29- 30H,6-9,11,15,28H2,1H3,(H ,31,33)/t23-/m0/s1; ORZWUMKDZDLNTJ-QHCPKHFHSA-N |
Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN (CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; NC(Cc2cnc1 ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)C l)CC5; Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CC N(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1; Cc1ccc 2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[n H]c5c4cc(cc5)Cl)N; Cc1ccc2[nH]cc(C[CH](N )C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c 2c1 |
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide |
| 23336 |  EBZ ZINC000003875393 |
4 | C19 H27 N O3 | InChI=1S/C19H27NO3/c1-12( 2)7-14-11-20-6-5-13-8-18( 22-3)19(23-4)9-15(13)16(2 0)10-17(14)21/h8-9,12,14, 16H,5-7,10-11H2,1-4H3/t14 -,16-/m0/s1; MKJIEFSOBYUXJB-HOCLYGCPSA-N |
CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@@H]2CC1=O) OC)OC; COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C @H]3c2cc1OC; COc1cc2CCN3C[CH](CC(C)C)C(= O)C[CH]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(cc3 C2CC1=O)OC)OC; CC(C)CC1CN2CCc3cc(OC)c(OC )cc3C2CC1=O |
(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
| 23337 |  EC0 CHEMBL140425 ZINC000001432257 |
1 | C9 H5 Cl N2 O3 | InChI=1S/C9H5ClN2O3/c10-6 -4-7(12(14)15)5-2-1-3-11- 8(5)9(6)13/h1-4,13H; VNHOFPGOOLRCLG-UHFFFAOYSA-N |
c1cc2c(cc(c(c2nc1)O)Cl)[N+](=O)[O-]; Oc1 c(Cl)cc(c2cccnc12)[N+]([O-])=O |
7-chloranyl-5-nitro-quinolin-8-ol |
| 23338 |  EC2 ZINC000058632227 |
1 | C28 H23 N O3 S | InChI=1S/C28H23NO3S/c30-2 3-16-21(15-20-11-6-10-17- 7-4-5-12-22(17)20)24(18-1 3-14-18)27-29(23)25(28(31 )32)26(33-27)19-8-2-1-3-9 -19/h1-12,16,18,25-26H,13 -15H2,(H,31,32)/t25-,26+/ m0/s1; QSGWJHVTILGJTA-IZZNHLLZSA-N |
c1ccc(cc1)C2C(N3C(=O)C=C(C(=C3S2)C4CC4)C c5cccc6c5cccc6)C(=O)O; c1ccc(cc1)[C@@H]2 [C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c 5cccc6)C(=O)O; OC(=O)[CH]1[CH](SC2=C(C3C C3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6 ; OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(= O)N12)Cc4cccc5ccccc45)c6ccccc6; O=C3C=C( C(=C2SC(c1ccccc1)C(N23)C(=O)O)C4CC4)Cc6c 5ccccc5ccc6 |
(2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID |
| 23339 |  EC3 CHEMBL5184341 ZINC000000134548 |
1 | C14 H13 Cl N2 O2 | InChI=1S/C14H13ClN2O2/c15 -11-7-9(8-17-6-2-4-12(17) 18)14(19)13-10(11)3-1-5-1 6-13/h1,3,5,7,19H,2,4,6,8 H2; YWICHOLVOTVAMW-UHFFFAOYSA-N |
Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13; c1cc2c( cc(c(c2nc1)O)CN3CCCC3=O)Cl |
1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one |
| 23340 |  EC4 CHEMBL4160484 |
1 | C25 H27 Cl2 N5 O | InChI=1S/C25H27Cl2N5O/c26 -17-2-4-23-21(10-17)16(13 -29-23)14-32-7-5-19(6-8-3 2)31-25(33)22(28)9-15-12- 30-24-11-18(27)1-3-20(15) 24/h1-4,10-13,19,22,29-30 H,5-9,14,28H2,(H,31,33)/t 22-/m0/s1; AQHKBYHDRXLQLW-QFIPXVFZSA-N |
c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)NC3CCN( CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; N[C@@H](Cc1 c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[ nH]c5ccc(Cl)cc45; N[CH](Cc1c[nH]c2cc(Cl) ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)c c45; c1cc2c(cc1Cl)[nH]cc2CC(C(=O)NC3CCN( CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; n4cc(CC(C(N C3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4 cc(Cl)cc5 |
6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
| 23341 |  EC5 ZINC000058660876 |
1 | C28 H25 N O4 S | InChI=1S/C28H25NO4S/c30-2 5-17-22(16-21-11-6-10-19- 9-4-5-12-23(19)21)26(20-1 3-14-20)27(34-33)29(25)24 (28(31)32)15-18-7-2-1-3-8 -18/h1-12,17,20,24,33H,13 -16H2,(H,31,32)/t24-/m0/s 1; RDAFPBNHIKAVPQ-DEOSSOPVSA-N |
c1ccc(cc1)C[C@@H](C(=O)O)N2C(=O)C=C(C(=C 2SO)C3CC3)Cc4cccc5c4cccc5; OSC1=C(C2CC2) C(=CC(=O)N1[C@H](Cc3ccccc3)C(O)=O)Cc4ccc c5ccccc45; OSC1=C(C2CC2)C(=CC(=O)N1[CH]( Cc3ccccc3)C(O)=O)Cc4cccc5ccccc45; c1ccc( cc1)CC(C(=O)O)N2C(=O)C=C(C(=C2SO)C3CC3)C c4cccc5c4cccc5; O=C(O)C(N1C(SO)=C(C(=CC1 =O)Cc3c2ccccc2ccc3)C4CC4)Cc5ccccc5 |
(2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID |
| 23342 |  EC6 ZINC000098208821 |
2 | C28 H54 N4 O5 | InChI=1S/C28H54N4O5/c1-10 -12-13-14-23(33)31-25(19( 5)6)28(37)29-21(15-16-24( 34)32(8)9)27(36)30-22(17- 18(3)4)26(35)20(7)11-2/h1 8-22,25-26,35H,10-17H2,1- 9H3,(H,29,37)(H,30,36)(H, 31,33)/t20-,21+,22+,25+,2 6+/m1/s1; BFKSFYOCNVYLSG-DGTHGUPJSA-N |
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[ C@H](C)CC; O=C(NC(C(O)C(CC)C)CC(C)C)C(NC (=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C; CC CCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N( C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CC; CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C) C(=O)NC(CC(C)C)C(C(C)CC)O; CCCCCC(=O)N[C @@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(= O)N[C@@H](CC(C)C)[C@H]([C@H](C)CC)O |
N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide; Double bound form of enone carmaphycin analogue 6; (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide |
| 23343 |  EC7 |
1 | C18 H35 N3 O | InChI=1S/C18H35N3O/c1-14( 19-4)17(22)21(12-15-6-7-1 5)13-18(2,3)16-8-10-20(5) 11-9-16/h14-16,19H,6-13H2 ,1-5H3; CNZYFGVSPPVSBV-UHFFFAOYSA-N |
C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC 2; CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)C C2; CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C )NC |
(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide |
| 23344 |  EC8 CHEMBL5193862 |
1 | C16 H9 F4 N3 O4 | InChI=1S/C16H9F4N3O4/c17- 9-6-11-10(5-8(9)16(18,19) 20)21-14(26)15(27)23(11)2 2-13(25)7-3-1-2-4-12(7)24 /h1-6,24H,(H,21,26)(H,22, 25); MCKOVZZCGOMMIB-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O) C(F)(F)F)F)O; Oc1ccccc1C(=O)NN2C(=O)C(=O )Nc3cc(c(F)cc23)C(F)(F)F |
N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide |
| 23345 |  EC9 |
1 | C16 H14 N4 O2 | InChI=1S/C16H14N4O2/c1-10 (21)18-15-9-12(19-14-7-2- 3-8-17-14)11-5-4-6-13(22) 16(11)20-15/h2-9,22H,1H3, (H2,17,18,19,20,21); PWXUANZRXPWYEG-UHFFFAOYSA-N |
CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1; CC( =O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3 |
N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide |
| 23346 |  ECA CHEMBL1232471 ZINC000005707076 |
5 | C30 H27 N3 O9 | InChI=1S/C30H27N3O9/c34-2 2-7-1-4-19(25(22)37)28(40 )31-13-16-10-17(14-32-29( 41)20-5-2-8-23(35)26(20)3 8)12-18(11-16)15-33-30(42 )21-6-3-9-24(36)27(21)39/ h1-12,34-39H,13-15H2,(H,3 1,40)(H,32,41)(H,33,42); GCTFIRZGPIUOAK-UHFFFAOYSA-N |
O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3c ccc(O)c3O)CNC(=O)c4cccc(O)c4O; c1cc(c(c( c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c 3O)O)CNC(=O)c4cccc(c4O)O; Oc1cccc(C(=O)N Cc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cc cc(O)c4O)c2)c1O |
N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE) |
| 23347 |  ECB CHEMBL122972 ZINC000004654969 |
2 | C23 H38 O4 | InChI=1S/C23H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-23(26)27 -22(20-24)21-25/h6-7,9-10 ,12-13,15-16,22,24-25H,2- 5,8,11,14,17-21H2,1H3/b7- 6-,10-9-,13-12-,16-15-; RCRCTBLIHCHWDZ-DOFZRALJSA-N |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO; CC CCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)OC(CO) CO; CCCCC\C=C/C\C=C/C[C@H]=[C@H]C[C@H]=[ C@H]CCCC(=O)OC(CO)CO; CCCCC/C=C\C/C=C\C/ C=C\C/C=C\CCCC(=O)OC(CO)CO |
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate; 2-arachidonoylglycerol |
| 23348 |  ECC |
1 | C5 H12 N2 O2 | InChI=1S/C5H12N2O2/c6-4(3 -8)1-2-5(7)9/h4,8H,1-3,6H 2,(H2,7,9)/t4-/m0/s1; FQLOSLKSJZSARD-BYPYZUCNSA-N |
C(CC(=O)N)[C@@H](CO)N; N[CH](CO)CCC(N)=O ; C(CC(=O)N)C(CO)N; N[C@H](CO)CCC(N)=O; O=C(N)CCC(N)CO |
(4S)-4-amino-5-hydroxypentanamide |
| 23349 |  ECD |
2 | C6 H12 N3 O2 | InChI=1S/C6H11N3O2/c7-6-8 -3-4(9-6)1-2-5(10)11/h4H, 1-3H2,(H,10,11)(H3,7,8,9) /p+1/t4-/m1/s1; XWJJYUBXTJRSEQ-SCSAIBSYSA-O |
C1[C@H](NC(=[NH2+])N1)CCC(=O)O; OC(=O)CC [CH]1CNC(=[NH2+])N1; O=C(O)CCC1NC(/NC1)= [NH2+]; OC(=O)CC[C@@H]1CNC(=[NH2+])N1; C 1C(NC(=[NH2+])N1)CCC(=O)O |
(4R)-4-(2-carboxyethyl)imidazolidin-2-iminium |
| 23350 |  ECE CHEMBL373123 ZINC000000388417 |
2 | C6 H10 O2 | InChI=1S/C6H10O2/c7-6-4-2 -1-3-5-8-6/h1-5H2; PAPBSGBWRJIAAV-UHFFFAOYSA-N |
O=C1CCCCCO1; C1CCC(=O)OCC1; O=C1OCCCCC1 | Caprolactone; Oxepan-2-one; Epsilon-Caprolactone |
| 23351 |  ECF |
1 | C12 H9 F N4 O | InChI=1S/C12H9FN4O/c13-7- 3-8-9(17-2-1-15-6-17)5-11 (14)16-12(8)10(18)4-7/h1- 6,18H,(H2,14,16); QOIJKDPLEGOZIH-UHFFFAOYSA-N |
Nc1cc(n2ccnc2)c3cc(F)cc(O)c3n1; c1cn(cn1 )c2cc(nc3c2cc(cc3O)F)N |
2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol |
| 23352 |  ECG CHEMBL1232472 DB04688 ZINC000004654765 |
3 | C10 H17 N O3 | InChI=1S/C10H17NO3/c1-11- 6-3-4-7(11)9(8(12)5-6)10( 13)14-2/h6-9,12H,3-5H2,1- 2H3/t6-,7+,8-,9+/m0/s1; QIQNNBXHAYSQRY-UYXSQOIJSA-N |
O=C(OC)C2C1N(C)C(CC1)CC2O; C[N@]1[C@H]2C C[C@@H]1[C@H]([C@H](C2)O)C(=O)OC; COC(=O )[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C; COC (=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C; CN1C2C CC1C(C(C2)O)C(=O)OC |
3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER; ECGONINE METHYL ESTER |
| 23353 |  ECH ZINC000004097703 |
84 | C40 H54 O | InChI=1S/C40H54O/c1-30(18 -13-20-32(3)23-25-36-34(5 )22-15-28-39(36,7)8)16-11 -12-17-31(2)19-14-21-33(4 )24-26-37-35(6)38(41)27-2 9-40(37,9)10/h11-14,16-21 ,23-26H,15,22,27-29H2,1-1 0H3/b12-11+,18-13+,19-14+ ,25-23+,26-24+,30-16+,31- 17+,32-20+,33-21+; QXNWZXMBUKUYMD-QQGJMDNJSA-N |
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C /C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2( C)C)C)/C)/C; CC(=CC=CC=C(C)C=CC=C(C)C=CC 1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C CCC2(C)C; CC(=C\C=C\C=C(C)\C=C\C=C(C)\C= C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C 2=C(C)CCCC2(C)C; CC1=C(C(CCC1)(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; O=C2C(=C(\C=C\C(=C\C=C\C (=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C )C)C)C)C)C)C(C)(C)CC2)C |
beta,beta-caroten-4-one; echinenone |
| 23354 |  ECI |
1 | C20 H26 N10 O12 P2 S2 | InChI=1S/C20H26N10O12P2S2 /c21-14-8-15(24-3-23-14)2 9(4-25-8)18-11(33)13(41-4 3(35,36)45)7(40-18)2-38-4 4(37,46)42-12-6(1-31)39-1 9(10(12)32)30-5-26-9-16(3 0)27-20(22)28-17(9)34/h3- 7,10-13,18-19,31-33H,1-2H 2,(H,37,46)(H2,21,23,24)( H2,35,36,45)(H3,22,27,28, 34)/t6-,7-,10-,11-,12-,13 -,18-,19-,44+/m1/s1; MLCQGAYMLYXJTJ-WEKBUWATSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OC4 C(OC(C4O)n5cnc6c5N=C(NC6=O)N)CO)S)OP(=O) (O)S)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H] ([C@@H]([C@H](O3)CO[P@@](=O)(O[C@@H]4[C@ H](O[C@H]([C@@H]4O)n5cnc6c5N=C(NC6=O)N)C O)S)OP(=O)(O)S)O)N; NC1=Nc2n(cnc2C(=O)N1 )[CH]3O[CH](CO)[CH](O[P](S)(=O)OC[CH]4O[ CH]([CH](O)[CH]4O[P](O)(S)=O)n5cnc6c(N)n cnc56)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H ]3O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]4O [C@H]([C@H](O)[C@@H]4O[P](O)(S)=O)n5cnc6 c(N)ncnc56)[C@H]3O; NC1=Nc2c(ncn2C2OC(CO )C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(O) C3OP(=O)(O)S)C2O)C(=O)N1 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid |
| 23355 |  ECJ |
3 | C10 H13 N5 O16 P4 | InChI=1S/C10H13N5O16P4/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-6(16)7(29-35(25,26) 31-33(20,21)22)4(28-10)1- 27-34(23,24)30-32(17,18)1 9/h2-3,10H,1H2,(H,23,24)( H,25,26)(H2,11,12,13)(H2, 17,18,19)(H2,20,21,22)/t1 0-/m1/s1; CDOGMROMDFBAJR-SNVBAGLBSA-N |
c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O) (O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N; Nc1 ncnc2n(cnc12)[CH]3OC(=C(O[P](O)(=O)O[P]( O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O; c 1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP( =O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N; C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2 c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O; Nc1ncnc 2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O) (O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O |
(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate |
| 23356 |  ECK |
2 | C32 H56 O2 | InChI=1S/C32H56O2/c1-22(2 )9-7-10-23(11-8-18-30(3,4 )34)27-14-15-28-26-13-12- 24-21-25(33)16-19-31(24,5 )29(26)17-20-32(27,28)6/h 12,22-23,25-29,33-34H,7-1 1,13-21H2,1-6H3/t23-,25+, 26+,27-,28+,29+,31+,32-/m 1/s1; MDQUOZBEMDXUCO-PTHRTHQKSA-N |
CC(C)CCC[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH ]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C C(C)CCCC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C 4C3(CCC(C4)O)C)C; CC(C)CCC[C@H](CCCC(C)( C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2 CC=C4[C@@]3(CC[C@@H](C4)O)C)C; CC(C)CCC[ C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC =C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| 23357 |  ECL CHEMBL1232474 ZINC000000643055 |
16 | C18 H15 Cl3 N2 O | InChI=1S/C18H15Cl3N2O/c19 -14-3-1-13(2-4-14)11-24-1 8(10-23-8-7-22-12-23)16-6 -5-15(20)9-17(16)21/h1-9, 12,18H,10-11H2/t18-/m0/s1; LEZWWPYKPKIXLL-SFHVURJKSA-N |
Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl )cc1; Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)C n3ccnc3; c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3 Cl)Cl)Cl; c1cc(ccc1CO[C@@H](Cn2ccnc2)c3c cc(cc3Cl)Cl)Cl; Clc1ccc(CO[CH](Cn2ccnc2) c3ccc(Cl)cc3Cl)cc1 |
1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole; R-Econazole |
| 23358 |  ECM CHEMBL4083870 |
4 | C39 H39 Cl2 N5 O4 | InChI=1S/C39H39Cl2N5O4/c1 -21-18-25(19-22(2)34(21)4 1)50-17-8-11-26-28-13-14- 30(40)33(32-23(3)42-44(6) 24(32)4)36(28)46-16-9-15- 45(38(47)37(26)46)31-12-7 -10-27-29(39(48)49)20-43( 5)35(27)31/h7,10,12-14,18 -20H,8-9,11,15-17H2,1-6H3 ,(H,48,49); SIUYYHMJPRXSEZ-UHFFFAOYSA-N |
Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCO c5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C) nn(C)c7C)c12; Cc1cc(cc(c1Cl)C)OCCCc2c3cc c(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O )O)C)c7c(nn(c7C)C)C)Cl; C(CCc1c5c(n4c1C( N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5 )Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C |
7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid |
| 23359 |  ECN DB07705 ZINC000000596881 |
26 | C18 H15 Cl3 N2 O | InChI=1S/C18H15Cl3N2O/c19 -14-3-1-13(2-4-14)11-24-1 8(10-23-8-7-22-12-23)16-6 -5-15(20)9-17(16)21/h1-9, 12,18H,10-11H2/t18-/m1/s1; LEZWWPYKPKIXLL-GOSISDBHSA-N |
Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl) cc1; Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn 3ccnc3; c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3C l)Cl)Cl; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(C l)cc3Cl)cc1 |
1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE; S-Econazole |
| 23360 |  ECO |
8 | C20 H25 N O5 | InChI=1S/C20H25NO5/c1-20- 7-6-13-12-3-2-11(22)8-15( 12)17(21-26-10-19(24)25)9 -14(13)16(20)4-5-18(20)23 /h2-3,8,13-14,16,18,22-23 H,4-7,9-10H2,1H3,(H,24,25 )/b21-17+/t13-,14-,16+,18 +,20+/m1/s1; AWARIMYXKAIIGO-FIIMHDCBSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[ C@H]3[C@@H]1CC[C@@H]2O)O; O=C(O)CO\N=C4\ c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C; CC12CC C3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O; C[ C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc (O)ccc34)[C@@H]1CC[C@@H]2O; C[C]12CC[CH] 3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC [CH]2O |
ESTRADIOL-6 CARBOXYL-METHYL-OXIME |
| 23361 |  ECP |
2 | C20 H36 O7 P2 | InChI=1S/C20H36O7P2/c1-15 (11-14-26-29(24,25)27-28( 21,22)23)7-9-17-16(2)8-10 -18-19(3,4)12-6-13-20(17, 18)5/h11,17-18H,2,6-10,12 -14H2,1,3-5H3,(H,24,25)(H 2,21,22,23)/b15-11+/t17-, 18-,20+/m1/s1; JCAIWDXKLCEQEO-PGHZQYBFSA-N |
C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@ @]12C)=C/CO[P](O)(=O)O[P](O)(O)=O; CC(=C COP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCC C2(C)C)C; CC(CC[CH]1C(=C)CC[CH]2C(C)(C)C CC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O; O=P (O)(O)OP(=O)(O)OC/C=C(\C)CCC1C(=C)\CCC2C (CCCC12C)(C)C; C/C(=C\COP(=O)(O)OP(=O)(O )O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C) C)C |
(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| 23362 |  ECQ ZINC000060272992 |
0 | C8 H16 N2 O2 | InChI=1S/C8H16N2O2/c1-5(1 1)7(9)4-6-2-3-10-8(6)12/h 5-7,11H,2-4,9H2,1H3,(H,10 ,12)/t5-,6+,7+/m1/s1; CXMPAAAEMQSIAK-VQVTYTSYSA-N |
O=C1NCCC1CC(N)C(O)C; C[C@H]([C@H](C[C@@H ]1CCNC1=O)N)O; C[CH](O)[CH](N)C[CH]1CCNC 1=O; CC(C(CC1CCNC1=O)N)O; C[C@@H](O)[C@@ H](N)C[C@@H]1CCNC1=O |
(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE |
| 23363 |  ECR |
1 | C12 H9 F N4 O | InChI=1S/C12H9FN4O/c13-7- 1-2-9(18)12-11(7)8(5-10(1 4)16-12)17-4-3-15-6-17/h1 -6,18H,(H2,14,16); GTPKCMGAPYYKBH-UHFFFAOYSA-N |
Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1; c1cc(c2c (cc(nc2c1O)N)n3ccnc3)F |
2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol |
| 23364 |  ECS CHEMBL467987 DB07706 ZINC000003815419 |
2 | C18 H24 O3 | InChI=1S/C18H24O3/c1-18-7 -6-11-12(14(18)4-5-17(18) 21)3-2-10-8-15(19)16(20)9 -13(10)11/h8-9,11-12,14,1 7,19-21H,2-7H2,1H3/t11-,1 2+,14-,17-,18-/m0/s1; DILDHNKDVHLEQB-XSSYPUMDSA-N |
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H] 1CC[C@@H]2O)O)O; C[C@]12CC[C@H]3[C@@H](C Cc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O; Oc1c c4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C; CC12CCC 3c4cc(c(cc4CCC3C1CCC2O)O)O; C[C]12CC[CH] 3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O |
2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE |
| 23365 |  ECT CHEMBL450449 DB05109 ZINC000150338708 |
0 | C39 H43 N3 O11 S | InChI=1S/C39H43N3O11S/c1- 16-9-20-10-22-37(46)42-23 -13-50-38(47)39(21-12-25( 48-5)24(44)11-19(21)7-8-4 0-39)14-54-36(30(42)29(41 (22)4)26(20)31(45)32(16)4 9-6)28-27(23)35-34(51-15- 52-35)17(2)33(28)53-18(3) 43/h9,11-12,22-23,29-30,3 6-37,40,44-46H,7-8,10,13- 15H2,1-6H3/t22-,23-,29+,3 0+,36+,37-,39+/m0/s1; PKVRCIRHQMSYJX-AIFWHQITSA-N |
O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3 c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O) cc6CCN7)C(=O)OC8)C; Cc1cc2c(c(c1OC)O)C3C 4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2 )N3C)O)COC(=O)C8(CS5)c9cc(c(cc9CCN8)O)OC ; Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c 6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H]([N@]4[C @H]([C@H](C2)[N@@]3C)O)COC(=O)[C@@]8(CS5 )c9cc(c(cc9CCN8)O)OC; COc1cc2c(CCN[C]23C S[CH]4[CH]5[CH]6N(C)[CH](Cc7cc(C)c(OC)c( O)c67)[CH](O)N5[CH](COC3=O)c8c9OCOc9c(C) c(OC(C)=O)c48)cc1O; COc1cc2c(CCN[C@]23CS [C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c( OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9O COc9c(C)c(OC(C)=O)c48)cc1O |
ECTEINASCIDIN 743 |
| 23366 |  ECU |
1 | C12 H9 Br N4 O | InChI=1S/C12H9BrN4O/c13-8 -2-1-7-9(17-4-3-15-6-17)5 -10(14)16-11(7)12(8)18/h1 -6,18H,(H2,14,16); WABMJAQUYDUNTQ-UHFFFAOYSA-N |
c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br; Nc1cc (n2ccnc2)c3ccc(Br)c(O)c3n1 |
2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol |
| 23367 |  ECV CHEMBL3916929 DB15418 |
1 | C20 H18 F N3 O5 | InChI=1S/C20H18FN3O5/c1-2 2-18(25)8-13-9-28-17-7-12 (21)3-4-15(17)24(13)20(27 )11-2-5-16-14(6-11)23-19( 26)10-29-16/h2-7,13H,8-10 H2,1H3,(H,22,25)(H,23,26) /t13-/m0/s1; MBKYLPOPYYLTNW-ZDUSSCGKSA-N |
CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4 OCC(=O)Nc4c3; CNC(=O)C[C@H]1COc2cc(ccc2N 1C(=O)c3ccc4c(c3)NC(=O)CO4)F; CNC(=O)CC1 COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F ; CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc 4OCC(=O)Nc4c3 |
2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide |
| 23368 |  ECW |
1 | C18 H19 Br N2 O6 | InChI=1S/C18H19BrN2O6/c1- 18(2,3)20(10-12-7-5-4-6-8 -12)15(22)11-26-17(23)14- 9-13(19)16(27-14)21(24)25 /h4-9H,10-11H2,1-3H3; ZLXQPKWHPMMLFG-UHFFFAOYSA-N |
CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o 2)[N+](=O)[O-])Br; CC(C)(C)N(Cc1ccccc1)C (=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O |
[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate |
| 23369 |  ECX CHEMBL60475 ZINC000002015711 |
1 | C5 H11 N O2 S | InChI=1S/C5H11NO2S/c1-2-9 -3-4(6)5(7)8/h4H,2-3,6H2, 1H3,(H,7,8)/t4-/m0/s1; ULXKXLZEOGLCRJ-BYPYZUCNSA-N |
CCSCC(C(=O)O)N; CCSC[C@@H](C(=O)O)N; CCS C[C@H](N)C(O)=O; CCSC[CH](N)C(O)=O; O=C( O)C(N)CSCC |
S-ethyl-L-cysteine |
| 23370 |  ECY CHEMBL4094135 |
4 | C37 H39 Cl N4 O4 | InChI=1S/C37H39ClN4O4/c1- 22-18-28(19-23(2)33(22)38 )46-17-8-14-30-29-12-7-13 -31(32-24(3)39-40(5)25(32 )4)34(29)42-16-9-15-41(36 (43)35(30)42)21-26-10-6-1 1-27(20-26)37(44)45/h6-7, 10-13,18-20H,8-9,14-17,21 H2,1-5H3,(H,44,45); VMBSCFPYXBSHSU-UHFFFAOYSA-N |
Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O) N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C; Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl) c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c 23; Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c (cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O )=O |
3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid |
| 23371 |  ECZ CHEMBL123798 ZINC000013782469 |
2 | C16 H11 F3 N2 O2 | InChI=1S/C16H11F3N2O2/c1- 23-12-4-2-3-11-13(12)20-1 4(21-15(11)22)9-5-7-10(8- 6-9)16(17,18)19/h2-8H,1H3 ,(H,20,21,22); PFWLEODBNCMHGH-UHFFFAOYSA-N |
COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F) F; COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F )F |
8-METHOXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE |
| 23372 |  ED0 CHEMBL5434933 |
2 | C16 H12 F3 N3 | InChI=1S/C16H12F3N3/c17-1 6(18,19)13-5-1-2-6-15(13) 21-14-7-3-4-11-8-22(10-20 )9-12(11)14/h1-7,21H,8-9H 2; CLAZWTDTANKWLV-UHFFFAOYSA-N |
c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N; FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N; FC (F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N |
4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
| 23373 |  ED1 ZINC000058632712 |
2 | C40 H48 N6 O6 S | InChI=1S/C40H48N6O6S/c1-4 0(2,3)52-39(49)44-20-18-3 2(19-21-44)27-46(23-22-45 (28-35-26-42-29-43(35)4)3 4-15-12-31(25-41)13-16-34 )53(50,51)37-11-6-5-10-36 (37)33-9-7-8-30(24-33)14- 17-38(47)48/h5-13,15-16,2 4,26,29,32H,14,17-23,27-2 8H2,1-4H3,(H,47,48); IQLSFMXNAXIRFW-UHFFFAOYSA-N |
Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C )[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c 5ccc(cc5)C#N; CC(C)(C)OC(=O)N1CCC(CC1)CN (CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4 ccccc4c5cccc(c5)CCC(=O)O; CC(C)(C)OC(=O) N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc (cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC( =O)O; O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O )N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C #N)cc4)Cc5cncn5C |
3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid |
| 23374 |  ED2 CHEMBL215769 ZINC000014952243 |
2 | C25 H27 N7 O2 S | InChI=1S/C25H27N7O2S/c1-2 9-18-25(28-20-29)35(33,34 )32(16-22-6-4-3-5-7-22)13 -12-31(17-24-15-27-19-30( 24)2)23-10-8-21(14-26)9-1 1-23/h3-11,15,18-20H,12-1 3,16-17H2,1-2H3; IDHGAQOVWWBGFK-UHFFFAOYSA-N |
O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc (C#N)cc3)Cc4cncn4C; Cn1cnc(c1)[S](=O)(=O )N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 ; Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3c cc(cc3)C#N)Cc4ccccc4; Cn1cc(nc1)S(=O)(=O )[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4cc ccc4 |
N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide |
| 23375 |  ED3 |
1 | C22 H19 Cl N4 O4 | InChI=1S/C22H19ClN4O4/c1- 11-13(19(28)18-12(2)24-26 (4)20(18)29)9-10-16-17(11 )21(30)27(22(31)25(16)3)1 5-8-6-5-7-14(15)23/h5-10, 29H,1-4H3; TUTSWQSDTDEPDU-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3Cl)C( =O)c4c(nn(c4O)C)C; Cn1nc(C)c(c1O)C(=O)c2 ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl |
3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione |
| 23376 |  ED4 CHEMBL385072 ZINC000039187970 |
1 | C29 H40 N8 O4 S | InChI=1S/C29H40N8O4S/c1-2 9(2,3)41-28(38)35-12-10-2 4(11-13-35)18-37(42(39,40 )27-20-33(4)22-32-27)15-1 4-36(19-26-17-31-21-34(26 )5)25-8-6-23(16-30)7-9-25 /h6-9,17,20-22,24H,10-15, 18-19H2,1-5H3; NYTPJJDEMIZHPE-UHFFFAOYSA-N |
CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C )c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C; CC(C )(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C )c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C; Cn1c nc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(c c3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C; O=S(=O )(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2 )CCN(c3ccc(C#N)cc3)Cc4cncn4C |
tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate |
| 23377 |  ED5 ZINC000039187973 |
2 | C32 H42 N6 O4 S | InChI=1S/C32H42N6O4S/c1-2 5-8-6-7-9-30(25)43(40,41) 38(22-27-14-16-36(17-15-2 7)31(39)42-32(2,3)4)19-18 -37(23-29-21-34-24-35(29) 5)28-12-10-26(20-33)11-13 -28/h6-13,21,24,27H,14-19 ,22-23H2,1-5H3; CHEKEDNUVFBGCF-UHFFFAOYSA-N |
Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C )[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N; Cc1 ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3 )C#N)CC4CCN(CC4)C(=O)OC(C)(C)C; O=C(OC(C )(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CC N(c3ccc(C#N)cc3)Cc4cncn4C; Cc1ccccc1S(=O )(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C# N)CC4CCN(CC4)C(=O)OC(C)(C)C |
tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate |
| 23378 |  ED6 ZINC000004095989 |
1 | C6 H13 O8 P | InChI=1S/C6H13O8P/c1-2-3( 7)4(8)5(9)6(13-2)14-15(10 ,11)12/h2-9H,1H3,(H2,10,1 1,12)/t2-,3+,4+,5-,6+/m0/ s1; PTVXQARCLQPGIR-SXUWKVJYSA-N |
C[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[ CH]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@H](O 1)OP(=O)(O)O)O)O)O; OP(O)(OC1OC(C)C(O)C( O)C1O)=O; CC1C(C(C(C(O1)OP(=O)(O)O)O)O)O ; C[C@@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[ C@H](O)[C@@H]1O |
6-deoxy-1-O-phosphono-beta-L-galactopyranose |
| 23379 |  ED7 ZINC000039187972 |
1 | C28 H29 N5 O2 S | InChI=1S/C28H29N5O2S/c1-2 3-8-6-7-11-28(23)36(34,35 )33(20-25-9-4-3-5-10-25)1 7-16-32(21-27-19-30-22-31 (27)2)26-14-12-24(18-29)1 3-15-26/h3-15,19,22H,16-1 7,20-21H2,1-2H3; OERKOZXSGCATSB-UHFFFAOYSA-N |
Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc( cc3)C#N)Cc4ccccc4; Cn1cncc1CN(CCN(Cc2ccc cc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N; N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2cccc c2C)Cc3cncn3C)cc4; Cc1ccccc1S(=O)(=O)[N@ ](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 |
N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide |
| 23380 |  ED8 CHEMBL1614933 ZINC000064746655 |
1 | C26 H25 F3 N4 O3 S | InChI=1S/C26H25F3N4O3S/c1 -32-10-8-17(9-11-32)36-18 -6-7-20-21(12-18)33(15-31 -20)23-13-22(24(37-23)25( 30)34)35-14-16-4-2-3-5-19 (16)26(27,28)29/h2-7,12-1 3,15,17H,8-11,14H2,1H3,(H 2,30,34); FNHUNERGHGEZMB-UHFFFAOYSA-N |
CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C (=O)N)OCc5ccccc5C(F)(F)F; FC(F)(F)c1cccc c1COc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c 5)C(=O)N; CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N )=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2 |
5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide |
| 23381 |  ED9 CHEMBL4297608 DB05295 ZINC000003934328 |
1 | C30 H50 O5 | InChI=1S/C30H50O5/c1-20(9 -6-15-29(3,4)34)24-13-14- 25-22(10-7-16-30(24,25)5) 11-12-23-19-26(32)28(27(3 3)21(23)2)35-18-8-17-31/h 11-12,20,24-28,31-34H,2,6 -10,13-19H2,1,3-5H3/b22-1 1+,23-12-/t20-,24-,25+,26 -,27-,28-,30-/m1/s1; FZEXGDDBXLBRTD-AYIMTCTASA-N |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[ C@]12C)=C\C=C3\C[C@@H](O)[C@@H](OCCCO)[C @H](O)C3=C; CC(CCCC(C)(C)O)C1CCC2C1(CCCC 2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C; O(CCCO)C 3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)( C)C)CCC12)CC3O)=C; C[C@H](CCCC(C)(C)O)[C @H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@ H]([C@H]([C@@H](C3=C)O)OCCCO)O)C; C[CH]( CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC= C3C[CH](O)[CH](OCCCO)[CH](O)C3=C |
(1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
| 23382 |  EDA ZINC000025762090 |
0 | C12 H14 N5 O6 P | InChI=1S/C12H14N5O6P/c18- 7-3-9(23-8(7)4-22-24(19,2 0)21)17-6-14-10-11-13-1-2 -16(11)5-15-12(10)17/h1-2 ,5-9,18H,3-4H2,(H2,19,20, 21)/t7-,8+,9+/m0/s1; CACCSKNYAUKFAV-DJLDLDEBSA-N |
c1cn2cnc3c(c2n1)ncn3[C@H]4C[C@@H]([C@H]( O4)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P ](O)(O)=O)n2cnc3c4nccn4cnc23; O[C@H]1C[C @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4 cnc23; O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc1 2)CC4O; c1cn2cnc3c(c2n1)ncn3C4CC(C(O4)CO P(=O)(O)O)O |
3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-INDACENE-5'-MONOPHOSPHATE |
| 23383 |  EDB ZINC000103540236 |
1 | C22 H17 Cl2 N5 O2 S | InChI=1S/C22H17Cl2N5O2S/c 23-15-6-2-7-16(21(15)24)2 6-22(31)27-20-12-17(18-8- 3-9-32-18)28-29(20)14-5-1 -4-13(10-14)11-19(25)30/h 1-10,12,28H,11H2,(H2,25,3 0)(H,26,31)/b27-20+; YEVPKQHEAVIPSH-NHFJDJAPSA-N |
Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)= C3)c4cc(ccc4)CC(=O)N; c1cc(cc(c1)N2C(=NC (=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O )N; c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl )Cl)/C=C(N2)c4cccs4)CC(=O)N; NC(=O)Cc1cc cc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4 sccc4 |
2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide |
| 23384 |  EDC ZINC000098208822 |
0 | C11 H14 N3 O7 P | InChI=1S/C11H14N3O7P/c15- 7-5-10(21-8(7)6-20-22(17, 18)19)14-3-1-9-12-2-4-13( 9)11(14)16/h1-4,7-8,10,15 H,5-6H2,(H2,17,18,19)/t7- ,8+,10+/m0/s1; GFTHJCBXWZWVBW-QXFUBDJGSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3n ccn3C2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O )(O)=O)N2C=Cc3nccn3C2=O; c1cn2c(n1)C=CN( C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O) O; c1cn2c(n1)C=CN(C2=O)C3CC(C(O3)COP(=O) (O)O)O; O=P(O)(O)OCC3OC(N2C(=O)n1c(ncc1) C=C2)CC3O |
N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE; 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one |
| 23385 |  EDD ZINC000103540250 |
2 | C22 H23 Cl2 N5 O2 | InChI=1S/C22H23Cl2N5O2/c1 -22(2,3)17-12-19(27-21(31 )26-16-9-5-8-15(23)20(16) 24)29(28-17)14-7-4-6-13(1 0-14)11-18(25)30/h4-10,12 ,28H,11H2,1-3H3,(H2,25,30 )(H,26,31)/b27-19+; LLLDJNNXZHGRQO-ZXVVBBHZSA-N |
CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N 1)c3cccc(c3)CC(=O)N; Clc1cccc(c1Cl)NC(=O )/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C ; CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N (N1)c3cccc(CC(N)=O)c3 |
2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide |
| 23386 |  EDE ZINC000098208823 |
0 | C34 H59 N11 O10 | InChI=1S/C34H59N11O10/c35 -17-25(45-33(53)27(48)18- 42-29(49)15-23(37)20-8-10 -21(46)11-9-20)32(52)44-2 4(34(54)55)6-3-5-22(36)26 (47)16-30(50)43-19-31(51) 41-14-4-13-40-12-2-1-7-28 (38)39/h8-11,22-27,40,46- 48H,1-7,12-19,35-37H2,(H3 ,38,39)(H,41,51)(H,42,49) (H,43,50)(H,44,52)(H,45,5 3)(H,54,55)/t22-,23-,24+, 25-,26+,27-/m0/s1; WEPSNLBXXUYQJF-LQXCWRENSA-N |
O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N) CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC( N)c1ccc(O)cc1)CN; NC[CH](NC(=O)[CH](O)CN C(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[ CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)= N)C(O)=O; [H]N=C(CCCCNCCCNC(=O)CNC(=O)CC (C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O )CC(c1ccc(cc1)O)N)O)N)O)N; [H]/N=C(\CCCC NCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C (=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O) C[C@@H](c1ccc(cc1)O)N)O)N)O)/N; NC[C@H]( NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)c c1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O) NCC(=O)NCCCNCCCCC(N)=N)C(O)=O |
EDEINE B |
| 23387 |  EDF CHEMBL4748851 |
1 | C23 H25 N5 O | InChI=1S/C23H25N5O/c1-15( 2)28-16(3)22(29)27(4)20-1 1-10-18(14-21(20)28)25-23 -24-13-12-19(26-23)17-8-6 -5-7-9-17/h5-16H,1-4H3,(H ,24,25,26)/t16-/m1/s1; KWZYVXCTSOTEMY-MRXNPFEDSA-N |
CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4 ccccc4)C; CC(C)N1[CH](C)C(=O)N(C)c2ccc(N c3nccc(n3)c4ccccc4)cc12; C[C@@H]1C(=O)N( c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C; CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3 )c4ccccc4)cc12 |
(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one |
| 23388 |  EDG CHEMBL406973 DB03411 ZINC000001492251 |
9 | C5 H11 N O3 | InChI=1S/C5H11NO3/c7-2-3- 5(9)4(8)1-6-3/h3-9H,1-2H2 /t3-,4-,5-/m0/s1; OQEBIHBLFRADNM-YUPRTTJUSA-N |
C1[C@@H]([C@H]([C@@H](N1)CO)O)O; C1C(C(C (N1)CO)O)O; OC[C@@H]1NC[C@H](O)[C@H]1O; OC[CH]1NC[CH](O)[CH]1O |
1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL |
| 23389 |  EDH CHEMBL5414193 ZINC000030625264 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-2- 10-22-15-9-4-3-8-14(15)20 -18(22)21-17(24)13-7-5-6- 12(11-13)16(19)23/h3-9,11 H,2,10H2,1H3,(H2,19,23)(H ,20,21,24); UOZVVPXKJGOFIG-UHFFFAOYSA-N |
CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)= O; C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2) c3)(=O)N; CCCN1c2ccccc2NC1=NC(=O)c3cccc( c3)C(=O)N; CCCN\1c2ccccc2N/C1=N\C(=O)c3c ccc(c3)C(=O)N |
N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide; EDHS-206 |
| 23390 |  EDI ZINC000098208824 |
0 | C12 H16 I N4 O7 P | InChI=1S/C12H16IN4O7P/c13 -1-2-16-5-15-11-10(12(16) 19)14-6-17(11)9-3-7(18)8( 24-9)4-23-25(20,21)22/h5- 9,18H,1-4H2,(H2,20,21,22) /t7-,8+,9+/m0/s1; VZODOTFJXVCKSN-DJLDLDEBSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2 =O)CCI; O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1= O)CCI)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H] (O3)COP(=O)(O)O)O)N=CN(C2=O)CCI; O[C@H]1 C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O )N(CCI)C=Nc23; O[CH]1C[CH](O[CH]1CO[P](O )(O)=O)n2cnc3C(=O)N(CCI)C=Nc23 |
2'-deoxy-1-(2-iodoethyl)inosine |
| 23391 |  EDJ CHEMBL4128069 ZINC000253387916 |
5 | C21 H21 Br N4 O5 | InChI=1S/C21H21BrN4O5/c1- 23-19(27)13-7-5-6-8-15(13 )31-20-14(22)11-24-21(26- 20)25-12-9-16(28-2)18(30- 4)17(10-12)29-3/h5-11H,1- 4H3,(H,23,27)(H,24,25,26); NEXGBSJERNQRSV-UHFFFAOYSA-N |
CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC) c3)ncc2Br; CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc 3cc(c(c(c3)OC)OC)OC)Br; c1(c(Br)cnc(n1)N c2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C |
2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid |
| 23392 |  EDK CHEMBL434063 ZINC000001490073 |
18 | C30 H29 N3 O4 | InChI=1S/C30H29N3O4/c1-33 (28-13-7-8-18-31-28)19-20 -37-24-16-14-22(15-17-24) 21-27(30(35)36)32-26-12-6 -5-11-25(26)29(34)23-9-3- 2-4-10-23/h2-18,27,32H,19 -21H2,1H3,(H,35,36)/t27-/ m0/s1; QTQMRBZOBKYXCG-MHZLTWQESA-N |
CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O) c3ccccc3)c4ccccn4; CN(CCOc1ccc(cc1)C[C@@ H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn 4; CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3cc ccc3)C(O)=O)cc1)c4ccccn4; CN(CCOc1ccc(C[ CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4 ccccn4 |
(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid |
| 23393 |  EDM |
3 | C9 H13 N3 O2 S | InChI=1S/C9H13N3O2S/c1-5- 7-6-8(12(2)3)11-9(10-7)15 (4,13)14/h5-6H,1H2,2-4H3; LWXYVFFCCMAZFC-UHFFFAOYSA-N |
CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O; O=S(=O )(c1nc(\C=C)cc(n1)N(C)C)C; CN(C)c1cc(nc( n1)S(=O)(=O)C)C=C |
6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine |
| 23394 |  EDN CHEMBL816 DB14189 ZINC000037253587 |
2 | C2 H8 N2 | InChI=1S/C2H8N2/c3-1-2-4/ h1-4H2; PIICEJLVQHRZGT-UHFFFAOYSA-N |
C(CN)N; NCCN | ETHANE-1,2-DIAMINE; ETHYLENEDIAMINE |
| 23395 |  EDO CHEMBL457299 ZINC000005224354 |
182 | C2 H6 O2 | InChI=1S/C2H6O2/c3-1-2-4/ h3-4H,1-2H2; LYCAIKOWRPUZTN-UHFFFAOYSA-N |
OCCO; C(CO)O | 1,2-ETHANEDIOL; ETHYLENE GLYCOL |
| 23396 |  EDP ZINC000000968353 |
1 | C11 H18 N2 O2 S | InChI=1S/C11H18N2O2S/c1-4 -6-7(3)11(5-2)8(14)12-10( 16)13-9(11)15/h7H,4-6H2,1 -3H3,(H2,12,13,14,15,16)/ t7-/m1/s1; IUJDSEJGGMCXSG-SSDOTTSWSA-N |
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O; CCC[ CH](C)C1(CC)C(=O)NC(=S)NC1=O; CCCC(C)C1( C(=O)NC(=S)NC1=O)CC; CCC[C@@H](C)C1(C(=O )NC(=S)NC1=O)CC; O=C1NC(=S)NC(=O)C1(C(C) CCC)CC |
5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; Thiopental |
| 23397 |  EDR CHEMBL1104 DB01010 ZINC000000001341 |
2 | C10 H16 N O | InChI=1S/C10H15NO/c1-4-11 (2,3)9-6-5-7-10(12)8-9/h5 -8H,4H2,1-3H3/p+1; VWLHWLSRQJQWRG-UHFFFAOYSA-O |
CC[N+](C)(C)c1cccc(c1)O; Oc1cccc(c1)[N+] (C)(CC)C; CC[N+](C)(C)c1cccc(O)c1 |
EDROPHONIUM ION |
| 23398 |  EDS CHEMBL1650559 DB12615 ZINC000068150640 |
1 | C25 H48 N6 O10 | InChI=1S/C25H48N6O10/c1-2 5(37)11-38-24(18(35)21(25 )29-2)41-20-15(31-22(36)1 6(33)5-6-26)9-14(28)19(17 (20)34)40-23-13(27)4-3-12 (39-23)10-30-7-8-32/h3,13 -21,23-24,29-30,32-35,37H ,4-11,26-28H2,1-2H3,(H,31 ,36)/t13-,14+,15-,16+,17+ ,18-,19-,20+,21-,23-,24-, 25+/m1/s1; IYDYFVUFSPQPPV-PEXOCOHZSA-N |
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C (O3)CNCCO)N)N)NC(=O)C(CCN)O)O; 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)CNCCO)[C@ @H](N)C[C@H]2NC(=O)[C@@H](O)CCN; CN[CH]1 [CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH] (O[CH]3OC(=CC[CH]3N)CNCCO)[CH](N)C[CH]2N C(=O)[CH](O)CCN; C1(C(NC(=O)C(CCN)O)CC(C (C1O)OC2C(CC=C(O2)CNCCO)N)N)OC3C(C(NC)C( O)(CO3)C)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)CNCCO)N)N)NC( =O)[C@H](CCN)O)O |
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-y l]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; plazomicin |
| 23399 |  EDT CHEMBL858 DB00974 ZINC000019364242 |
42 | C10 H16 N2 O8 | InChI=1S/C10H16N2O8/c13-7 (14)3-11(4-8(15)16)1-2-12 (5-9(17)18)6-10(19)20/h1- 6H2,(H,13,14)(H,15,16)(H, 17,18)(H,19,20); KCXVZYZYPLLWCC-UHFFFAOYSA-N |
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O; OC (=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O; C(CN (CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID |
| 23400 |  EDU CHEMBL222932 ZINC000003794605 |
2 | C11 H12 N2 O5 | InChI=1S/C11H12N2O5/c1-2- 6-4-13(11(17)12-10(6)16)9 -3-7(15)8(5-14)18-9/h1,4, 7-9,14-15H,3,5H2,(H,12,16 ,17)/t7-,8+,9+/m0/s1; CDEURGJCGCHYFH-DJLDLDEBSA-N |
C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O; OC[C H]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O; O =C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO; C#CC1 =CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO )O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C (=O)NC2=O |
2'-deoxy-5-ethynyluridine |