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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 44401 | V9X CHEMBL1338144 ZINC000000192347 |
2 | C11 H12 N2 O | InChI=1S/C11H12N2O/c12-11 (14)6-5-8-7-13-10-4-2-1-3 -9(8)10/h1-4,7,13H,5-6H2, (H2,12,14); OTVHXWFANORBAK-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)CCC(=O)N; NC(=O)CCc1 c[nH]c2ccccc12; NC(=O)CCc1c[NH]c2ccccc21 |
3-(1H-indol-3-yl)propanamide |
| 44402 | V9Y ZINC000005260243 |
8 | C6 H6 N2 O5 | InChI=1S/C6H6N2O5/c9-5(7- 11)3-1-2-4(13-3)6(10)8-12 /h1-2,11-12H,(H,7,9)(H,8, 10); PJWJTAUUGOFUIE-UHFFFAOYSA-N |
c1cc(oc1C(=O)NO)C(=O)NO; C(=O)(NO)c1ccc( o1)C(=O)NO; ONC(=O)c1oc(cc1)C(=O)NO |
N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide |
| 44403 | V9Z CHEMBL4878540 |
1 | C27 H30 N2 O3 | InChI=1S/C27H30N2O3/c1-19 -15-23(16-20(2)26(19)32-4 )27(31)29(18-25(30)28-3)1 7-24(21-11-7-5-8-12-21)22 -13-9-6-10-14-22/h5-16,24 H,17-18H2,1-4H3,(H,28,30); NLJFSVIZSWAERX-UHFFFAOYSA-N |
CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc (C)c(OC)c(C)c3; Cc1cc(cc(c1OC)C)C(=O)N(C C(c2ccccc2)c3ccccc3)CC(=O)NC |
N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide; N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide |
| 44404 | VA ZINC000059696286 |
2 | C20 H38 O2 | InChI=1S/C20H38O2/c1-3-4- 5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19-22-20(2)21 /h8-9H,3-7,10-19H2,1-2H3/ b9-8-; QSZKEDWVAOAFQY-HJWRWDBZSA-N |
O=C(OCCCCCCCCCC\C=C/CCCCCC)C; CCCCCC\C=C /CCCCCCCCCCOC(=O)C; CCCCCCC=CCCCCCCCCCCO C(C)=O; CCCCCCC=CCCCCCCCCCCOC(=O)C; CCCC CC\C=C/CCCCCCCCCCOC(C)=O |
(Z)-OCTADEC-11-ENYL ACETATE |
| 44405 | VA0 | 1 | C37 H45 N O12 | InChI=1S/C37H45NO12/c1-16 -11-10-12-17(2)36(46)38-2 3-15-24(40)26-27(32(23)44 )31(43)21(6)34-28(26)35(4 5)37(8,50-34)48-14-13-25( 47-9)18(3)33(49-22(7)39)2 0(5)30(42)19(4)29(16)41/h 10-16,18-20,25,29-30,33,4 1-43H,1-9H3,(H,38,46)/b11 -10?,14-13+,17-12-/t16-,1 8+,19+,20+,25-,29-,30+,33 +,37-/m0/s1; BTVYFIMKUHNOBZ-YVIRQOHVSA-N |
Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C( C(C=CC=C(C(=O)NC(=CC3=O)C2=O)C)C)O)C)O)C )OC(=O)C)C)OC)C)O; Cc1c(c2c3c4c1O[C@@](C 4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@ @H]([C@@H]([C@H]([C@H](/C=C\C=C(/C(=O)NC (=CC3=O)C2=O)\C)C)O)C)O)C)OC(=O)C)C)OC)C )O; CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4 C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C\[ C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H]( C)[C@H](OC(C)=O)[C@@H]1C)C; CO[CH]1C=CO[ C]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2= O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH] (O)[CH](C)[CH](OC(C)=O)[CH]1C)C; CC(=O)O C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C( =CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C (C)C(O)C1C |
Rifamycin S; (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
| 44406 | VA1 CHEMBL235073 ZINC000170095921 |
2 | C11 H10 B N O4 S | InChI=1S/C11H10BNO4S/c14- 6-13(7-15)5-8-1-2-10-9(3- 8)4-11(18-10)12(16)17/h1- 4,6-7,16-17H,5H2; GVTZPLCQJFQOTQ-UHFFFAOYSA-N |
OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1; B(c1cc2c c(ccc2s1)CN(C=O)C=O)(O)O; O=CN(C=O)Cc2cc 1c(sc(c1)B(O)O)cc2 |
{5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID; 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID |
| 44407 | VA3 DB04219 |
1 | O8 V3 | InChI=1S/H2O.7O.3V/h1H2;; ;;;;;;;;/q;;;;;;;-1;;;+1/ p-1; YEAGUQJQPBKCCU-UHFFFAOYSA-M |
O.[O-].O=[V](=O)O[V]O[V](=O)=O; [O-]=[V] ([O])(O[V](=O)=O)O[V](=O)=O |
TRIVANADATE |
| 44408 | VA4 | 1 | C11 H17 Cl N5 O11 P3 | InChI=1S/C11H17ClN5O11P3/ c12-11(29(19,20)21)30(22, 23)28-31(24,25)26-2-6-5(1 8)1-7(27-6)17-4-16-8-9(13 )14-3-15-10(8)17/h3-7,11, 18H,1-2H2,(H,22,23)(H,24, 25)(H2,13,14,15)(H2,19,20 ,21)/t5-,6+,7+,11+/m0/s1; VNWJWEHIFBMHOO-ZSJKCOSDSA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO [P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)= O)O3; n1c(c2c(nc1)n(cn2)C3OC(C(C3)O)COP( =O)(O)OP(O)(C(P(=O)(O)O)Cl)=O)N; c1nc(c2 c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C( P(=O)(O)O)Cl)O)O)N; c1nc(c2c(n1)n(cn2)[C @H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C @@H](P(=O)(O)O)Cl)O)O)N; Nc1ncnc2n(cnc12 )[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(= O)[CH](Cl)[P](O)(O)=O)O3 |
5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine |
| 44409 | VA5 | 1 | C11 H16 Cl F N5 O11 P3 | InChI=1S/C11H16ClFN5O11P3 /c12-11(13,30(20,21)22)31 (23,24)29-32(25,26)27-2-6 -5(19)1-7(28-6)18-4-17-8- 9(14)15-3-16-10(8)18/h3-7 ,19H,1-2H2,(H,23,24)(H,25 ,26)(H2,14,15,16)(H2,20,2 1,22)/t5-,6-,7+,11-/m1/s1; MGXOAMBWOAGILL-FHZUQPTBSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O 3; Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@ H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P ](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O 3)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O )N; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H ](O3)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O) Cl)O)O)N; P(=O)(O)(OP(O)(C(Cl)(P(O)(O)=O )F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O |
9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine |
| 44410 | VA6 | 1 | C11 H16 F2 N5 O11 P3 | InChI=1S/C11H16F2N5O11P3/ c12-11(13,30(20,21)22)31( 23,24)29-32(25,26)27-2-6- 5(19)1-7(28-6)18-4-17-8-9 (14)15-3-16-10(8)18/h3-7, 19H,1-2H2,(H,23,24)(H,25, 26)(H2,14,15,16)(H2,20,21 ,22)/t5-,6+,7-/m0/s1; QVHRTXWVFSLQPZ-XVMARJQXSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP (=O)(C(F)(F)P(=O)(O)O)O)O)N; n1c(c2c(nc1 )n(cn2)C3CC(O)C(COP(O)(=O)OP(C(P(O)(O)=O )(F)F)(O)=O)O3)N; c1nc(c2c(n1)n(cn2)[C@@ H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F )(F)P(=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@ @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)( =O)C(F)(F)[P](O)(O)=O)O3 |
9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine |
| 44411 | VA7 | 1 | C11 H16 Cl2 N5 O11 P3 | InChI=1S/C11H16Cl2N5O11P3 /c12-11(13,30(20,21)22)31 (23,24)29-32(25,26)27-2-6 -5(19)1-7(28-6)18-4-17-8- 9(14)15-3-16-10(8)18/h3-7 ,19H,1-2H2,(H,23,24)(H,25 ,26)(H2,14,15,16)(H2,20,2 1,22)/t5-,6+,7+/m0/s1; AQFODBPFKZIBHW-RRKCRQDMSA-N |
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP (=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2n (cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O )O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3; n1c (c2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP( O)(C(P(O)(O)=O)(Cl)Cl)=O)N; c1nc(c2c(n1) n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O P(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2 n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[ P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3 |
2'-deoxy-5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
| 44412 | VA8 | 1 | C33 H42 N8 O2 | InChI=1S/C33H42N8O2/c1-32 (2)12-15-40(16-13-32)19-2 4-7-9-25(10-8-24)31(42)35 -20-33(43)11-4-14-41(21-3 3)29-17-28(37-23-38-29)34 -18-26-5-3-6-27-30(26)39- 22-36-27/h3,5-10,17,22-23 ,43H,4,11-16,18-21H2,1-2H 3,(H,35,42)(H,36,39)(H,34 ,37,38)/t33-/m1/s1; IASLOXMPEUOUSU-MGBGTMOVSA-N |
CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O) CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC 1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCC N(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC1(C CN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3) c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C; CC1(CC N(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc( ncn4)NCc5cccc6c5[nH]cn6)O)C |
~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide |
| 44413 | VA9 CHEMBL2037378 ZINC000061389537 |
1 | C26 H19 N O12 | InChI=1S/C26H19NO12/c1-8( 28)27-5-4-9-2-3-12(29)10( 6-9)15-22(33)19-18(24(35) 23(15)34)20(31)11-7-13(30 )16(25(36)37)17(26(38)39) 14(11)21(19)32/h2-3,6-7,2 9-30,33-35H,4-5H2,1H3,(H, 27,28)(H,36,37)(H,38,39); IHLWXZNPOVMUFQ-UHFFFAOYSA-N |
CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c 4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; CC (=O)NCCc1ccc(c(c1)c2c(c3c(c(c2O)O)C(=O)c 4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O |
7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
| 44414 | VAA ZINC000031976707 |
4 | C15 H24 N8 O6 S | InChI=1S/C15H24N8O6S/c1-6 (2)8(16)14(26)22-30(27,28 )21-3-7-10(24)11(25)15(29 -7)23-5-20-9-12(17)18-4-1 9-13(9)23/h4-8,10-11,15,2 1,24-25H,3,16H2,1-2H3,(H, 22,26)(H2,17,18,19)/t7-,8 +,10-,11-,15-/m1/s1; ILBDFTSSTCBHRF-CYUGOOACSA-N |
CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[ C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C( O)C3O)C(N)C(C)C; CC(C)[C@@H](C(=O)NS(=O) (=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc 3c2ncnc3N)O)O)N; CC(C)C(C(=O)NS(=O)(=O)N CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[ CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH] (O)[CH]1O)n2cnc3c(N)ncnc23 |
N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE |
| 44415 | VAB CHEMBL2059001 ZINC000001573697 |
4 | C14 H14 N2 O3 S2 | InChI=1S/C14H14N2O3S2/c1- 2-7-20-14-16-10-4-3-9(8-1 1(10)21-14)15-12(17)5-6-1 3(18)19/h2-4,8H,1,5-7H2,( H,15,17)(H,18,19); MTRGAKUTJCSVKA-UHFFFAOYSA-N |
O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1; C=C CSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O; OC(=O)C CC(=O)Nc1ccc2nc(SCC=C)sc2c1 |
4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid |
| 44416 | VAC CHEMBL109952 ZINC000003915219 |
4 | C39 H42 N2 O5 | InChI=1S/C39H42N2O5/c42-3 1(21-29(19-25-11-3-1-4-12 -25)38(45)40-36-32-17-9-7 -15-27(32)23-34(36)43)22- 30(20-26-13-5-2-6-14-26)3 9(46)41-37-33-18-10-8-16- 28(33)24-35(37)44/h1-18,2 9-31,34-37,42-44H,19-24H2 ,(H,40,45)(H,41,46)/t29-, 30-,34-,35-,36+,37+/m1/s1; NNOFYWJFSHHUJW-NDYAMACHSA-N |
O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC( C(=O)NC5c4ccccc4CC5O)Cc6ccccc6; c1ccc(cc 1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3 O)O)C(=O)NC5c6ccccc6CC5O; O[C@@H](C[C@@H ](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3cccc c23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H] (O)Cc6ccccc56; c1ccc(cc1)C[C@H](CC(C[C@@ H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3 O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O; O[CH]( C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccc cc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)C c6ccccc56 |
N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE |
| 44417 | VAD CHEMBL1162481 ZINC000000389854 |
3 | C5 H10 O3 | InChI=1S/C5H10O3/c1-3(2)4 (6)5(7)8/h3-4,6H,1-2H3,(H ,7,8)/t4-/m1/s1; NGEWQZIDQIYUNV-SCSAIBSYSA-N |
CC(C)[C@H](C(=O)O)O; CC(C)[C@@H](O)C(O)= O; CC(C)C(C(=O)O)O; CC(C)[CH](O)C(O)=O; O=C(O)C(O)C(C)C |
DEAMINOHYDROXYVALINE |
| 44418 | VAE ZINC000089469899 |
1 | C16 H12 O6 | InChI=1S/C16H12O6/c17-14- 11(15(18)19)7-4-8-12(14)2 2-13(16(20)21)9-10-5-2-1- 3-6-10/h1-9,17H,(H,18,19) (H,20,21)/b13-9+; GJZVTQNBNWGGSJ-UKTHLTGXSA-N |
OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2; c 1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O)O; OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/c2ccccc2; c1ccc(cc1)/C=C(\C(=O)O)/Oc2cccc(c2O)C(= O)O; O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1 )c2O |
3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid |
| 44419 | VAF | 0 | C6 H13 N O | InChI=1S/C6H13NO/c1-4(2)6 (7)5(3)8/h4,6H,7H2,1-3H3/ t6-/m0/s1; LQKJPBCCNFJUCX-LURJTMIESA-N |
CC(C)[CH](N)C(C)=O; CC(C)[C@@H](C(=O)C)N ; CC(C)[C@H](N)C(C)=O; O=C(C)C(N)C(C)C; CC(C)C(C(=O)C)N |
METHYLVALINE |
| 44420 | VAH ZINC000002020209 |
2 | C5 H11 N O3 | InChI=1S/C5H11NO3/c1-2-3( 7)4(6)5(8)9/h3-4,7H,2,6H2 ,1H3,(H,8,9)/t3-,4+/m1/s1; LGVJIYCMHMKTPB-DMTCNVIQSA-N |
CC[CH](O)[CH](N)C(O)=O; O=C(O)C(N)C(O)CC ; CCC(C(C(=O)O)N)O; CC[C@@H](O)[C@H](N)C (O)=O; CC[C@H]([C@@H](C(=O)O)N)O |
(3R)-3-hydroxy-L-norvaline; L-3-Hydroxynorvaline |
| 44421 | VAI ZINC000033791028 |
0 | C5 H13 N O2 | InChI=1S/C5H13NO2/c1-3(2) 4(6)5(7)8/h3-5,7-8H,6H2,1 -2H3/t4-/m0/s1; DGPFFTCLBDZSBH-BYPYZUCNSA-N |
CC(C)[C@H](N)C(O)O; CC(C)C(C(O)O)N; CC(C )[C@@H](C(O)O)N; OC(O)C(N)C(C)C; CC(C)[C H](N)C(O)O |
(2S)-2-amino-3-methylbutane-1,1-diol |
| 44422 | VAJ ZINC000035785283 |
4 | C14 H10 O4 | InChI=1S/C14H10O4/c15-13( 16)10-6-4-9(5-7-10)11-2-1 -3-12(8-11)14(17)18/h1-8H ,(H,15,16)(H,17,18); GSYIVQLTSZFJRV-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O; c2(ccc (c1cc(ccc1)C(=O)O)cc2)C(O)=O; c1cc(cc(c1 )C(=O)O)c2ccc(cc2)C(=O)O |
[1,1'-biphenyl]-3,4'-dicarboxylic acid |
| 44423 | VAK ZINC000004654750 |
12 | C22 H20 O8 | InChI=1S/C22H20O8/c1-3-22 (29)8-13(24)15-10(17(22)2 1(28)30-2)7-11-16(20(15)2 7)19(26)14-9(18(11)25)5-4 -6-12(14)23/h4-7,13,17,23 -24,27,29H,3,8H2,1-2H3/t1 3-,17-,22+/m0/s1; RACGRCLGVYXIAO-YOKWENHESA-N |
CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc 4C(=O)c3cc2[CH]1C(=O)OC; O=C(OC)C4c2c(c( O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O) CC; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O )C3=O)C1C(=O)OC)O)O; CC[C@@]1(O)C[C@H](O )c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H] 1C(=O)OC; CC[C@]1(C[C@@H](c2c(cc3c(c2O)C (=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O |
methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate; Aklavinone |
| 44424 | VAL CHEMBL43068 DB00161 ZINC000000895099 |
191 | C5 H11 N O2 | InChI=1S/C5H11NO2/c1-3(2) 4(6)5(7)8/h3-4H,6H2,1-2H3 ,(H,7,8)/t4-/m0/s1; KZSNJWFQEVHDMF-BYPYZUCNSA-N |
O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[ C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC( C)[CH](N)C(O)=O |
VALINE |
| 44425 | VAO CHEMBL3774693 ZINC000263620778 |
2 | C13 H8 N2 O3 | InChI=1S/C13H8N2O3/c14-7- 8-1-2-12(16)10(5-8)11-6-9 (13(17)18)3-4-15-11/h1-6, 16H,(H,17,18); NARDFYYIAAFALG-UHFFFAOYSA-N |
OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N; c1cc(c(c c1C#N)c2cc(ccn2)C(=O)O)O |
2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid |
| 44426 | VAP CHEMBL492382 ZINC000040423541 |
4 | C14 H17 N O4 | InChI=1S/C14H17NO4/c1-8-6 -11(16)15(2)12-9(8)7-10(1 7-3)13(18-4)14(12)19-5/h6 -7H,1-5H3; QKOJIFYKROBOKN-UHFFFAOYSA-N |
COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C; CC1=C C(=O)N(c2c1cc(c(c2OC)OC)OC)C; O=C2C=C(c1 c(c(OC)c(OC)c(OC)c1)N2C)C |
6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one |
| 44427 | VAQ | 1 | C34 H42 N6 O3 | InChI=1S/C34H42N6O3/c41-2 8-16-25(19-40-21-33(12-4- 13-33)31(40)26-9-10-26)8- 11-27(28)32(42)36-20-34(4 3)14-5-15-39(22-34)30-17- 29(37-23-38-30)35-18-24-6 -2-1-3-7-24/h1-3,6-8,11,1 6-17,23,26,31,41,43H,4-5, 9-10,12-15,18-22H2,(H,36, 42)(H,35,37,38)/t31-,34+/ m0/s1; SVGIQPUADMIIMK-AFPLUKJUSA-N |
Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O) NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6; Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC [C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6; c1c cc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O) c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O; c 1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c 4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O |
4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide |
| 44428 | VAR CHEMBL380500 DB08694 ZINC000020149024 |
2 | C14 H11 N7 O | InChI=1S/C14H11N7O/c15-13 -18-4-1-7(20-13)10-8-2-5- 19-14(16)21(8)12-11(10)9( 22)3-6-17-12/h1-6H,(H2,16 ,19)(H,17,22)(H2,15,18,20 ); RTHKPHCVZVYDFN-UHFFFAOYSA-N |
Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24; n1 ccc(O)c2c1n4c(c2c3nc(ncc3)N)ccnc4N; c1cn c(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N |
9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol |
| 44429 | VAS DB07581 |
0 | C15 H29 N O3 | InChI=1S/C15H29NO3/c1-10( 2)12(15(18)19)9-14(17)13( 16)8-11-6-4-3-5-7-11/h10- 14,17H,3-9,16H2,1-2H3,(H, 18,19)/t12-,13-,14-/m0/s1; SRFUYEFGHOTBHV-IHRRRGAJSA-N |
CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)= O; O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1; CC( C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O) =O; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N )O)C(=O)O; CC(C)C(CC(C(CC1CCCCC1)N)O)C(= O)O |
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid |
| 44430 | VAT | 1 | C32 H40 N6 O2 | InChI=1S/C32H40N6O2/c39-3 0(27-11-9-26(10-12-27)19- 37-21-31(22-37)13-4-5-14- 31)34-20-32(40)15-6-16-38 (23-32)29-17-28(35-24-36- 29)33-18-25-7-2-1-3-8-25/ h1-3,7-12,17,24,40H,4-6,1 3-16,18-23H2,(H,34,39)(H, 33,35,36)/t32-/m1/s1; SVCYBAWPGFFEQO-JGCGQSQUSA-N |
O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(= O)c4ccc(CN5CC6(CCCC6)C5)cc4; O[C@]1(CCCN (C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN 5CC6(CCCC6)C5)cc4; c1ccc(cc1)CNc2cc(ncn2 )N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)C CCC6)O; c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@]( C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCCC6)O |
4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide |
| 44431 | VAU | 1 | C8 H14 O6 | InChI=1S/C8H14O6/c1-7(13) 3-8(14,6(11)12)2-4(9)5(7) 10/h4-5,9-10,13-14H,2-3H2 ,1H3,(H,11,12)/t4-,5+,7-, 8-/m1/s1; AQOKFKYCBLFIKH-IXROVEORSA-N |
C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C( O)=O; C[C@]1(C[C@](C[C@H]([C@@H]1O)O)(C( =O)O)O)O; C[C]1(O)C[C](O)(C[CH](O)[CH]1O )C(O)=O; CC1(CC(CC(C1O)O)(C(=O)O)O)O |
(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid |
| 44432 | VAV | 1 | C5 H5 B F3 N2 O2 | InChI=1S/C5H5BF3N2O2/c1-1 1-4(6(12)13)2-3(10-11)5(7 ,8)9/h2,12H,1H3; UDAOUUNFYISEGU-UHFFFAOYSA-N |
Cn1nc(cc1[B](O)=O)C(F)(F)F; B(=O)(c1cc(n n1C)C(F)(F)F)O |
[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron |
| 44433 | VAW ZINC000058650085 |
2 | C27 H36 N2 O9 | InChI=1S/C27H36N2O9/c1-3- 16-18(9-11-28-10-8-15-12- 29-20-7-5-4-6-17(15)20)19 (25(34)35-2)14-36-26(16)3 8-27-24(33)23(32)22(31)21 (13-30)37-27/h3-7,12,14,1 6,18,21-24,26-33H,1,8-11, 13H2,2H3/t16-,18+,21-,22- ,23+,24-,26+,27+/m1/s1; MYFRJCYMRYXZQB-JVARDMDOSA-N |
COC(=O)C1=COC(C(C1CCNCCc2c[nH]c3c2cccc3) C=C)OC4C(C(C(C(O4)CO)O)O)O; COC(=O)C1=CO [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O )[CH](C=C)[CH]1CCNCCc3c[nH]c4ccccc34; O= C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(\C=C) C2CCNCCc4c3ccccc3nc4; COC(=O)C1=CO[C@H]( [C@@H]([C@@H]1CCNCCc2c[nH]c3c2cccc3)C=C) O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O )O)O; COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H]( CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C @@H]1CCNCCc3c[nH]c4ccccc34 |
(2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate; methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate |
| 44434 | VAY CHEMBL6009429 |
1 | C22 H24 Br N5 O7 S2 | InChI=1S/C22H24BrN5O7S2/c 1-22(32,16-3-2-4-17(23)28 -16)12-6-15(36-9-12)19(30 )13-7-25-10-26-21(13)27-1 4-5-11(18(29)20(14)31)8-3 5-37(24,33)34/h2-4,6-7,9- 11,14,18,20,29,31-32H,5,8 H2,1H3,(H2,24,33,34)(H,25 ,26,27)/t11-,14-,18-,20+, 22+/m1/s1; IZYVMHSGDZFGFW-SULQKKJVSA-N |
CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N C4CC(C(C4O)O)COS(=O)(=O)N)O; C[C](O)(c1c sc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)( =O)=O)[CH](O)[CH]3O)c4cccc(Br)n4; C[C@]( O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H]( CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(B r)n4; C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2) C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O; C [C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncn c3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O )(=O)N)O |
{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate |
| 44435 | VAZ | 1 | C13 H22 N2 O9 S2 | InChI=1S/C13H22N2O9S2/c1- 25-13(22)9(11(19)20)24-12 (21)7(5-26-23)15-8(16)4-2 -3-6(14)10(17)18/h6-7,9,1 3,22,26H,2-5,14H2,1H3,(H, 15,16)(H,17,18)(H,19,20)/ t6-,7-,9-,13-/m0/s1; CRQOTISMRKWURZ-LOSGYTSQSA-N |
CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)C CC[CH](N)C(O)=O)C(O)=O; CS[C@@H]([C@H](C (=O)O)OC(=O)[C@H](C[S@H]=O)NC(=O)CCC[C@@ H](C(=O)O)N)O; CS[C@H](O)[C@@H](OC(=O)[C @H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C( O)=O; O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC( C(=O)O)N)CS=O; CSC(C(C(=O)O)OC(=O)C(CS=O )NC(=O)CCCC(C(=O)O)N)O |
N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine; (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid |
| 44436 | VB0 | 2 | C15 H13 F N4 | InChI=1S/C15H13FN4/c16-12 -4-2-1-3-10(12)13-11(8-7- 9-5-6-9)14(17)20-15(18)19 -13/h1-4,9H,5-6H2,(H4,17, 18,19,20); GKZUWPJVDMAAMZ-UHFFFAOYSA-N |
c1ccc(c(c1)c2c(c(nc(n2)N)N)C#CC3CC3)F; N c1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F |
5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine |
| 44437 | VB1 ZINC000034285749 |
1 | C13 H23 N3 O6 S | InChI=1S/C13H23N3O6S/c1-2 -8(13(21)22)16-11(18)9(6- 23)15-10(17)5-3-4-7(14)12 (19)20/h7-9,23H,2-6,14H2, 1H3,(H,15,17)(H,16,18)(H, 19,20)(H,21,22)/t7-,8-,9- /m0/s1; UATNWSMKVYUEOE-CIUDSAMLSA-N |
CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O )=O)C(O)=O; O=C(NC(C(=O)O)CC)C(NC(=O)CCC C(C(=O)O)N)CS; CCC(C(=O)O)NC(=O)C(CS)NC( =O)CCCC(C(=O)O)N; CC[C@@H](C(=O)O)NC(=O) [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N; CC[C@ H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)= O)C(O)=O |
N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine |
| 44438 | VB2 | 1 | C26 H38 N6 O3 | InChI=1S/C26H38N6O3/c1-25 (2)8-11-31(12-9-25)15-19- 5-6-20(21(33)13-19)24(34) 28-16-26(35)7-4-10-32(17- 26)23-14-22(27-3)29-18-30 -23/h5-6,13-14,18,33,35H, 4,7-12,15-17H2,1-3H3,(H,2 8,34)(H,27,29,30)/t26-/m0 /s1; BEGALFNTKBNFJE-SANMLTNESA-N |
CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[ C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O )C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3cc c(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1)C c2ccc(c(c2)O)C(=O)NC[C@]3(CCCN(C3)c4cc(n cn4)NC)O)C |
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
| 44439 | VB3 CHEMBL524233 ZINC000034875345 |
2 | C16 H25 N O | InChI=1S/C16H25NO/c1-13(1 1-14-7-3-2-4-8-14)17-12-1 5-9-5-6-10-16(15)18/h5-6, 9-10,13-14,17-18H,2-4,7-8 ,11-12H2,1H3/t13-/m0/s1; IRWBEPDMVHOCPD-ZDUSSCGKSA-N |
CC(NCc1ccccc1O)CC2CCCCC2; CC(CC1CCCCC1)N Cc2ccccc2O; C[CH](CC1CCCCC1)NCc2ccccc2O; C[C@@H](CC1CCCCC1)NCc2ccccc2O |
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol |
| 44440 | VB4 | 5 | C19 H20 N3 O7 P | InChI=1S/C19H20N3O7P/c1-1 1-18(23)15(13(8-20-11)10- 29-30(26,27)28)9-22-17(19 (24)25)6-12-7-21-16-5-3-2 -4-14(12)16/h2-5,7-9,17,2 1,23H,6,10H2,1H3,(H,24,25 )(H2,26,27,28)/b22-9+/t17 -/m1/s1; MFRRQHVPLFTBMS-KCBMDGGTSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](Cc2c [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)( O)=O)c(C=N[C@H](Cc2c[nH]c3ccccc23)C(O)=O )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)( O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O) c1O; n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c 2ccccc2nc3)COP(O)(=O)O |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan |
| 44441 | VB5 | 1 | C26 H38 N6 O3 | InChI=1S/C26H38N6O3/c1-25 (2)8-11-31(12-9-25)15-19- 5-6-20(21(33)13-19)24(34) 28-16-26(35)7-4-10-32(17- 26)23-14-22(27-3)29-18-30 -23/h5-6,13-14,18,33,35H, 4,7-12,15-17H2,1-3H3,(H,2 8,34)(H,27,29,30)/t26-/m1 /s1; BEGALFNTKBNFJE-AREMUKBSSA-N |
CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[ C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O) C2; CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3c cc(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1) Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc (ncn4)NC)O)C |
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
| 44442 | VB6 CHEMBL5314563 |
1 | C43 H50 N8 O5 S | InChI=1S/C43H50N8O5S/c1-5 1-37(23-30-25-47-34-12-3- 2-10-32(30)34)40(53)49-26 -33-31(27-16-18-28(19-17- 27)43(55)56)11-6-15-38(33 )57-41-29(9-8-22-46-41)24 -48-35(14-7-21-45)39(52)5 0-36(42(51)54)13-4-5-20-4 4/h2-3,6,8-12,15-19,22,25 ,35-37,47-48H,4-5,7,13-14 ,20-21,23-24,26,44-45H2,1 H3,(H,49,53)(H,50,52)(H,5 5,56)/t35-,36-,37-/m0/s1; NJFUXFYUHIHHOJ-FSEITFBQSA-N |
CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(S c5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN )C1=O)cccc4c6ccc(cc6)C(O)=O; CN1C(C(=O)N Cc2c(cccc2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CC CCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cc cc6; O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC (CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c 4ccccc43)C(=O)NCc12; CN1[C@H](C(=O)NCc2c (cccc2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1= O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6 c5cccc6; CN1[CH](Cc2c[nH]c3ccccc23)C(=O) NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CC CCN)C1=O)cccc4c6ccc(cc6)C(O)=O |
Zosurabalpin; 4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid |
| 44443 | VB7 CHEMBL4848114 |
1 | C24 H26 N4 O6 S2 | InChI=1S/C24H26N4O6S2/c25 -36(31,32)34-11-15-7-17(9 -20(15)29)28-24-19(10-26- 13-27-24)22(30)21-8-16(12 -35-21)23-18-4-2-1-3-14(1 8)5-6-33-23/h1-4,8,10,12- 13,15,17,20,23,29H,5-7,9, 11H2,(H2,25,31,32)(H,26,2 7,28)/t15-,17-,20+,23+/m1 /s1; HKKCQZRJLCIYQD-NPDZVAPOSA-N |
N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2 ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45; N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncn cc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45; c1cc c2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC( C(C5)O)COS(=O)(=O)N; c1ccc2c(c1)CCO[C@H] 2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([ C@H](C5)O)COS(=O)(=O)N; c4ncc(C(c3cc(C2c 1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS (=O)(N)=O |
{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate |
| 44444 | VB8 | 1 | C33 H44 N6 O2 S | InChI=1S/C33H44N6O2S/c1-3 2(2)13-16-38(17-14-32)21- 26-10-11-27(28(18-26)42-3 )31(40)35-22-33(41)12-7-1 5-39(23-33)30-19-29(36-24 -37-30)34-20-25-8-5-4-6-9 -25/h4-6,8-11,18-19,24,41 H,7,12-17,20-23H2,1-3H3,( H,35,40)(H,34,36,37)/t33- /m1/s1; CGGPQJWTZLKAFY-MGBGTMOVSA-N |
CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NC[C@@]3 (CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C; CSc1c c(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN (C3)c4cc(NCc5ccccc5)ncn4; CC1(CCN(CC1)Cc 2ccc(c(c2)SC)C(=O)NCC3(CCCN(C3)c4cc(ncn4 )NCc5ccccc5)O)C; CSc1cc(CN2CCC(C)(C)CC2) ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc c5)ncn4 |
4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide |
| 44445 | VB9 ZINC000100090816 |
1 | C10 H13 N3 O S2 | InChI=1S/C10H13N3OS2/c1-1 2(2)4-5-13-9(14)8-7(3-6-1 6-8)11-10(13)15/h3,6H,4-5 H2,1-2H3,(H,11,15); PIFSYBNBNGDCBU-UHFFFAOYSA-N |
CN(C)CCN1C(=S)Nc2ccsc2C1=O; CN(C)CCN1C(= O)c2sccc2NC1=S; CN(C)CCN1C(=O)c2c(ccs2)N C1=S |
3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one |
| 44446 | VBA CHEMBL4878088 |
1 | C21 H24 N6 O6 S | InChI=1S/C21H24N6O6S/c22- 34(31,32)33-11-14-8-17(20 (30)18(14)28)25-21-15(9-2 3-12-24-21)19(29)16-6-7-2 7(26-16)10-13-4-2-1-3-5-1 3/h1-7,9,12,14,17-18,20,2 8,30H,8,10-11H2,(H2,22,31 ,32)(H,23,24,25)/t14-,17- ,18-,20+/m1/s1; AGIKMOLYLSSZIM-ZESCBINXSA-N |
N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(= O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O; c 1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3N[C@@H]4 C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N; C1 C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn( Cc3ccccc3)n4)=O)O)O; N[S](=O)(=O)OC[CH]1 C[CH](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[ CH](O)[CH]1O; c1ccc(cc1)Cn2ccc(n2)C(=O)c 3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N |
[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate |
| 44447 | VBB | 1 | C20 H23 Cl N6 O2 | InChI=1S/C20H23ClN6O2/c1- 26(2)9-10-29-19(28)18-14( 11-13-7-5-4-6-8-13)17(25- 27(18)3)15-12-16(21)24-20 (22)23-15/h4-8,12H,9-11H2 ,1-3H3,(H2,22,23,24); DNOCFTKJMRTNST-UHFFFAOYSA-N |
Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C( =O)OCCN(C)C; CN(C)CCOC(=O)c1n(C)nc(c1Cc2 ccccc2)c3cc(Cl)nc(N)n3 |
2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate |
| 44448 | VBC CHEMBL371115 ZINC000002522309 |
4 | C13 H11 N O2 | InChI=1S/C13H11NO2/c14-12 -6-4-9(5-7-12)10-2-1-3-11 (8-10)13(15)16/h1-8H,14H2 ,(H,15,16); AZMVFOPKHNNXDO-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)c2ccc(cc2)N; Nc1ccc(cc 1)c2cccc(c2)C(O)=O |
3-(4-aminophenyl)benzoic acid |
| 44449 | VBD | 1 | C20 H19 F2 N5 O2 | InChI=1S/C20H19F2N5O2/c1- 3-6-26-16-9-23-20(24-13-7 -14(21)17(28)15(22)8-13)2 5-18(16)27(10-12-4-5-12)1 1(2)19(26)29/h1,7-9,11-12 ,28H,4-6,10H2,2H3,(H,23,2 4,25)/t11-/m0/s1; VCABIQKTZQAYKL-NSHDSACASA-N |
CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4 )F)O)F)CC#C; C[CH]1N(CC2CC2)c3nc(Nc4cc(F )c(O)c(F)c4)ncc3N(CC#C)C1=O; c4(c(c(F)cc (Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4 )O)F; C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc 4cc(c(c(c4)F)O)F)CC#C; C[C@@H]1N(CC2CC2) c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O |
(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
| 44450 | VBE | 1 | C20 H25 N3 O3 | InChI=1S/C20H25N3O3/c1-14 -10-17(12-22(4)19(14)25)2 0(26)23(13-18(24)21-3)11- 15(2)16-8-6-5-7-9-16/h5-1 0,12,15H,11,13H2,1-4H3,(H ,21,24)/t15-/m1/s1; HZVLFNBTVSYMSI-OAHLLOKOSA-N |
CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C) C(=O)C(=C2)C; CNC(=O)CN(C[C@@H](C)c1cccc c1)C(=O)C2=CN(C)C(=O)C(=C2)C; CC1=CC(=CN (C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC; C C1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2cccc c2)CC(=O)NC |
1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide; 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide |
| 44451 | VBF CHEMBL5440290 |
1 | C26 H24 N6 O2 | InChI=1S/C26H24N6O2/c1-16 -18(14-27)6-4-8-20(16)22- 13-21(30-25(28)31-22)17-1 0-11-32(24(33)12-17)15-19 -7-5-9-23(29-19)26(2,3)34 /h4-13,34H,15H2,1-3H3,(H2 ,28,30,31); LMPHIHXCTONPFG-UHFFFAOYSA-N |
Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)C c4cccc(n4)C(C)(C)O)C#N; Cc1c(cccc1c2cc(n c(N)n2)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C= C3)C#N |
3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile |
| 44452 | VBG CHEMBL3902725 |
2 | C34 H30 F8 N4 O5 S | InChI=1S/C34H30F8N4O5S/c1 -22(47)44-15-17-45(18-16- 44)30(48)46-14-13-31(21-4 6,52(49,50)27-11-9-26(35) 10-12-27)24-5-7-25(8-6-24 )32(33(37,38)39,34(40,41) 42)51-20-28-23(19-43)3-2- 4-29(28)36/h2-12H,13-18,2 0-21H2,1H3/t31-/m0/s1; QJQIXZIPDHUXKU-HKBQPEDESA-N |
CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3 )C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S (=O)(=O)c5ccc(cc5)F; CC(=O)N1CCN(CC1)C(= O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F )(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc 5)F; CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3 ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F )(F)F)[S](=O)(=O)c5ccc(F)cc5; CC(=O)N1CC N(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4 c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)( =O)c5ccc(F)cc5; O=C(N5CCN(C(N4CCC(c2ccc( C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc 2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C |
2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile |
| 44453 | VBH CHEMBL4857388 |
1 | C25 H27 N3 O3 | InChI=1S/C25H27N3O3/c1-18 -14-21(15-27(3)24(18)30)2 5(31)28(17-23(29)26-2)16- 22(19-10-6-4-7-11-19)20-1 2-8-5-9-13-20/h4-15,22H,1 6-17H2,1-3H3,(H,26,29); YSBWPORVNMMWTB-UHFFFAOYSA-N |
CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=C N(C)C(=O)C(=C3)C; CC1=CC(=CN(C1=O)C)C(=O )N(CC(c2ccccc2)c3ccccc3)CC(=O)NC |
N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide; N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide |
| 44454 | VBI ZINC000022273254 |
4 | C10 H13 Cl N2 O3 S | InChI=1S/C10H13ClN2O3S/c1 -12-10(14)7-13(17(2,15)16 )9-5-3-4-8(11)6-9/h3-6H,7 H2,1-2H3,(H,12,14); OERNFHOHISKBJE-UHFFFAOYSA-N |
CNC(=O)CN(c1cccc(c1)Cl)S(=O)(=O)C; Clc1c c(ccc1)N(CC(=O)NC)S(C)(=O)=O; CNC(=O)CN( c1cccc(Cl)c1)[S](C)(=O)=O |
N~2~-(3-chlorophenyl)-N~2~-(methanesulfonyl)-N-methylglycinamide |
| 44455 | VBJ | 1 | C16 H17 N5 O2 S | InChI=1S/C16H17N5O2S/c1-2 4(22,23)21-12-4-2-3-11(9- 12)14-13(8-7-10-5-6-10)15 (17)20-16(18)19-14/h2-4,9 -10,21H,5-6H2,1H3,(H4,17, 18,19,20); CVABKGUTTDGMDK-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#C C3CC3; C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc( N)c2C#CC3CC3 |
~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
| 44456 | VBK ZINC000012370667 |
1 | C8 H11 N O S | InChI=1S/C8H11NOS/c9-5-7- 6-2-4-11-8(6)1-3-10-7/h2, 4,7H,1,3,5,9H2/t7-/m1/s1; NMVKUIFBCHQTHO-SSDOTTSWSA-N |
NC[C@H]1OCCc2sccc12; NC[CH]1OCCc2sccc12; c1csc2c1C(OCC2)CN; c1csc2c1[C@H](OCC2)C N |
[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine; 4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine; 6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethanamine; 12225896 |
| 44457 | VBL | 1 | C13 H28 O2 | InChI=1S/C13H28O2/c1-3-5- 7-9-12(11-14)13(15)10-8-6 -4-2/h12-15H,3-11H2,1-2H3 /t12-,13+/m0/s1; BPTAAAKIMVUYQK-QWHCGFSZSA-N |
CCCCCC(CO)C(CCCCC)O; CCCCC[C@@H](CO)[C@@ H](CCCCC)O; CCCCC[CH](O)[CH](CO)CCCCC; C CCCC[C@@H](O)[C@H](CO)CCCCC |
(2~{S},3~{R})-2-pentyloctane-1,3-diol |
| 44458 | VBM ZINC000168554873 |
1 | C23 H16 F3 N7 O2 | InChI=1S/C23H16F3N7O2/c1- 13-18(12-28)19(15-8-6-14( 11-27)7-9-15)33-21(29-20( 31-33)30-22(34)35-2)32(13 )17-5-3-4-16(10-17)23(24, 25)26/h3-10,19H,1-2H3,(H, 30,31,34)/t19-/m1/s1; CBMCUAQNNUOHFF-LJQANCHMSA-N |
COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C )N(c4cccc(c4)C(F)(F)F)C2=N1)C#N; CC1=C(C (N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F )F)c4ccc(cc4)C#N)C#N; CC1=C([C@H](N2C(=N /C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c 4ccc(cc4)C#N)C#N; COC(=O)N=C1NN2[CH](c3c cc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C 2=N1)C#N |
METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE |
| 44459 | VBN ZINC000085555497 |
1 | C35 H39 N5 O11 | InChI=1S/C35H39N5O11/c1-1 8-26(38-33(50-18)21-9-4-1 2-24(42)29(21)45)32(48)37 -15-7-17-40(16-6-14-36-31 (47)20-8-3-11-23(41)28(20 )44)35(49)27-19(2)51-34(3 9-27)22-10-5-13-25(43)30( 22)46/h3-5,8-13,18-19,26- 27,41-46H,6-7,14-17H2,1-2 H3,(H,36,47)(H,37,48)/t18 -,19-,26+,27+/m1/s1; LLMKLMMXMOTPRU-QCOILQKOSA-N |
C[CH]1OC(=N[CH]1C(=O)NCCCN(CCCNC(=O)c2cc cc(O)c2O)C(=O)[CH]3N=C(O[CH]3C)c4cccc(O) c4O)c5cccc(O)c5O; C[C@H]1OC(=N[C@@H]1C(= O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H] 3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O ; O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C 2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc (O)c5O; CC1C(N=C(O1)c2cccc(c2O)O)C(=O)NC CCN(CCCNC(=O)c3cccc(c3O)O)C(=O)C4C(OC(=N 4)c5cccc(c5O)O)C; C[C@@H]1[C@H](N=C(O1)c 2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c 3O)O)C(=O)[C@@H]4[C@H](OC(=N4)c5cccc(c5O )O)C |
(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide; vibriobactin |
| 44460 | VBO ZINC000005175369 |
3 | C8 H10 N2 O4 | InChI=1S/C8H10N2O4/c1-14- 7(12)3-5-10-4-2-6(11)9-8( 10)13/h2,4H,3,5H2,1H3,(H, 9,11,13); WFCIIRXTEXKYTF-UHFFFAOYSA-N |
COC(=O)CCN1C=CC(=O)NC1=O; O=C(CCN1C=CC(= O)NC1=O)OC |
methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate |
| 44461 | VBP | 8 | C15 H15 N3 O6 | InChI=1S/C15H15N3O6/c16-1 1(14(22)23)8-17-6-5-12(19 )18(15(17)24)7-9-1-3-10(4 -2-9)13(20)21/h1-6,11H,7- 8,16H2,(H,20,21)(H,22,23) /t11-/m1/s1; XLRLZPOBHPIDFX-LLVKDONJSA-N |
N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1 =O)C(O)=O; c1cc(ccc1CN2C(=O)C=CN(C2=O)CC (C(=O)O)N)C(=O)O; O=C(O)c1ccc(cc1)CN2C(= O)C=CN(C2=O)CC(N)C(=O)O; c1cc(ccc1CN2C(= O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O; N[CH ](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C( O)=O |
4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid; (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione |
| 44462 | VBQ CHEMBL5218656 |
1 | C16 H11 N O4 | InChI=1S/C16H11NO4/c18-13 (19)8-17-16(21)12-7-3-6-1 1-14(12)9-4-1-2-5-10(9)15 (11)20/h1-7H,8H2,(H,17,21 )(H,18,19); XIDITRUNIYHCDR-UHFFFAOYSA-N |
c1ccc2c(c1)-c3c(cccc3C(=O)NCC(=O)O)C2=O; OC(=O)CNC(=O)c1cccc2C(=O)c3ccccc3c12 |
2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
| 44463 | VBR | 4 | C10 H8 Cl N O2 | InChI=1S/C10H8ClNO2/c1-5- 2-6-3-7(10(13)14)8(11)4-9 (6)12-5/h2-4,12H,1H3,(H,1 3,14); ZOKNNTHGXKIWSP-UHFFFAOYSA-N |
Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O; Cc1cc2cc( c(cc2[nH]1)Cl)C(=O)O |
6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid |
| 44464 | VBS CHEMBL4744546 |
2 | C28 H25 N7 O | InChI=1S/C28H25N7O/c1-4-3 5-25(20-14-29-17(2)30-15- 20)34-24-23(31-16-32-26(2 4)35)19-10-11-22-21(12-19 )28(3,27(36)33-22)13-18-8 -6-5-7-9-18/h5-12,14-16H, 4,13H2,1-3H3,(H,33,36)/t2 8-/m0/s1; FFRRAJYYORCXFZ-NDEPHWFRSA-N |
c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC (C(C)(Cc4ccccc4)c6c5)=O; CCn1c2c(c(ncn2) c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1 c6cnc(nc6)C; CCn1c2c(c(ncn2)c3ccc4c(c3)C (C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C; CC n1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5cccc c5)c4c3)c6cnc(C)nc6; CCn1c(nc2c1ncnc2c3c cc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C )nc6 |
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one |
| 44465 | VBT CHEMBL5220253 ZINC000000403189 |
1 | C6 H2 Cl2 F N O2 | InChI=1S/C6H2Cl2FNO2/c7-4 -2(6(11)12)1-3(9)5(8)10-4 /h1H,(H,11,12); LTDGKGCHRNNCAC-UHFFFAOYSA-N |
OC(=O)c1cc(F)c(Cl)nc1Cl; c1c(c(nc(c1F)Cl )Cl)C(=O)O |
2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid |
| 44466 | VBU CHEMBL42 DB00363 ZINC000019796155 |
1 | C18 H19 Cl N4 | InChI=1S/C18H19ClN4/c1-22 -8-10-23(11-9-22)18-14-4- 2-3-5-15(14)20-16-7-6-13( 19)12-17(16)21-18/h2-7,12 ,20H,8-11H2,1H3; QZUDBNBUXVUHMW-UHFFFAOYSA-N |
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl; C N1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 |
Clozapine; 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine |
| 44467 | VBV ZINC000001866983 |
2 | C12 H10 O6 S2 | InChI=1S/C12H10O6S2/c13-1 9(14,15)11-5-1-9(2-6-11)1 0-3-7-12(8-4-10)20(16,17) 18/h1-8H,(H,13,14,15)(H,1 6,17,18); ABSXMLODUTXQDJ-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(= O)=O; O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2 )(=O)O; c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S( =O)(=O)O |
[1,1'-biphenyl]-4,4'-disulfonic acid |
| 44468 | VBW CHEMBL5220089 ZINC000008616811 |
1 | C10 H8 F N O | InChI=1S/C10H8FNO/c1-6-4- 10(13)8-5-7(11)2-3-9(8)12 -6/h2-5H,1H3,(H,12,13); BKXCHVFCJZJATJ-UHFFFAOYSA-N |
Cc1cc(c2cc(ccc2n1)F)O; Cc1cc(O)c2cc(F)cc c2n1 |
6-fluoranyl-2-methyl-quinolin-4-ol |
| 44469 | VBX ZINC000012505540 |
1 | C11 H15 N3 O2 | InChI=1S/C11H15N3O2/c1-12 -10(15)7-14-9-6-4-3-5-8(9 )11(16)13-2/h3-6,14H,7H2, 1-2H3,(H,12,15)(H,13,16); RWJCHFUFXBULGJ-UHFFFAOYSA-N |
CNC(=O)CNc1ccccc1C(=O)NC; CNC(=O)c1ccccc 1NCC(=O)NC |
N-methyl-2-{[2-(methylamino)-2-oxoethyl]amino}benzamide |
| 44470 | VBY CHEMBL5172181 |
2 | C23 H22 N2 O2 | InChI=1S/C23H22N2O2/c1-4- 22(26)25-18-13-12-15(2)21 (14-18)23(27)24-16(3)19-1 1-7-9-17-8-5-6-10-20(17)1 9/h4-14,16H,1H2,2-3H3,(H, 24,27)(H,25,26)/t16-/m1/s 1; QMJFETCLZITVFG-MRXNPFEDSA-N |
C[C@@H](NC(=O)c1cc(NC(=O)C=C)ccc1C)c2ccc c3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2 cccc3)NC(=O)C=C; C[CH](NC(=O)c1cc(NC(=O) C=C)ccc1C)c2cccc3ccccc23; C(c1c(ccc(c1)N C(\C=C)=O)C)(NC(c3cccc2c3cccc2)C)=O; Cc1 ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(= O)C=C |
5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
| 44471 | VBZ ZINC000016052629 |
2 | C15 H21 N O4 | InChI=1S/C15H21NO4/c17-8- 11-6-12-13(18)14(19)15(11 ,20)9-16(12)7-10-4-2-1-3- 5-10/h1-5,11-14,17-20H,6- 9H2/t11-,12-,13-,14-,15-/ m1/s1; XOLGFLJPIWWVBX-KJWHEZOQSA-N |
OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1 (O)CN2Cc3ccccc3; OCC2CC3N(Cc1ccccc1)CC2( O)C(O)C3O; c1ccc(cc1)CN2CC3(C(CC2C(C3O)O )CO)O; c1ccc(cc1)C[N@]2C[C@]3([C@H](C[C@ @H]2[C@H]([C@H]3O)O)CO)O; OC[CH]1C[CH]2[ CH](O)[CH](O)[C]1(O)CN2Cc3ccccc3 |
(1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol |
| 44472 | VC1 CHEMBL4159086 |
1 | C23 H20 Cl F O4 | InChI=1S/C23H20ClFO4/c1-2 9-23(28)21-18(22(24)20(27 )13-19(21)26)11-8-15-4-2- 3-5-16(15)12-14-6-9-17(25 )10-7-14/h2-7,9-10,13,26- 27H,8,11-12H2,1H3; IJGOZBLFBZMVDS-UHFFFAOYSA-N |
Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3) F)C(OC)=O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2 ccccc2Cc3ccc(F)cc3; COC(=O)c1c(cc(c(c1CC c2ccccc2Cc3ccc(cc3)F)Cl)O)O |
methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate |
| 44473 | VC2 CHEMBL5176024 ZINC000219081868 |
1 | C9 H15 N O2 S3 | InChI=1S/C9H15NO2S3/c1-9( 2)7(8(11)12)10-5(3-13)14- 4-6(10)15-9/h5-7,13H,3-4H 2,1-2H3,(H,11,12)/t5-,6+, 7-/m0/s1; IKSIYRPSHTUWIX-XVMARJQXSA-N |
CC1(C(N2C(S1)CSC2CS)C(=O)O)C; CC1([C@@H] (N2[C@H](S1)CS[C@H]2CS)C(=O)O)C; CC1(C)S [CH]2CS[CH](CS)N2[CH]1C(O)=O; CC1(C)S[C@ @H]2CS[C@@H](CS)N2[C@H]1C(O)=O; O=C(O)C1 N2C(SCC2SC1(C)C)CS |
(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
| 44474 | VC3 CHEMBL264950 DB08695 ZINC000003884177 |
1 | C9 H7 N3 O2 | InChI=1S/C9H7N3O2/c13-12( 14)8-3-1-7(2-4-8)9-5-6-10 -11-9/h1-6H,(H,10,11); IPIYADCDDIUVPS-UHFFFAOYSA-N |
c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]; [O-][N +](=O)c1ccc(cc1)c2cc[nH]n2; [O-][N+](=O) c2ccc(c1nncc1)cc2 |
3-(4-nitrophenyl)-1H-pyrazole |
| 44475 | VC4 CHEMBL5875796 |
2 | C22 H20 Cl N O4 | InChI=1S/C22H20ClNO4/c1-2 8-22(27)20-16(21(23)19(26 )13-18(20)25)10-9-15-8-5- 11-24-17(15)12-14-6-3-2-4 -7-14/h2-8,11,13,25-26H,9 -10,12H2,1H3; XODLEZWUEQKVLO-UHFFFAOYSA-N |
COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl )O)O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc 2Cc3ccccc3; Oc1cc(O)c(c(c1C(=O)OC)CCc3c( Cc2ccccc2)nccc3)Cl |
methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate |
| 44476 | VC5 CHEMBL5769014 |
2 | C23 H21 Cl O4 | InChI=1S/C23H21ClO4/c1-28 -23(27)21-18(22(24)20(26) 14-19(21)25)12-11-16-9-5- 6-10-17(16)13-15-7-3-2-4- 8-15/h2-10,14,25-26H,11-1 3H2,1H3; RHHYIPFMHURXDZ-UHFFFAOYSA-N |
Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C (OC)=O; COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3c cccc3)Cl)O)O; COC(=O)c1c(O)cc(O)c(Cl)c1C Cc2ccccc2Cc3ccccc3 |
methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate |
| 44477 | VC6 | 1 | C10 H16 Cl F N3 O12 P3 | InChI=1S/C10H16ClFN3O12P3 /c11-10(12,28(18,19)20)29 (21,22)27-30(23,24)25-4-6 -5(16)3-8(26-6)15-2-1-7(1 3)14-9(15)17/h1-2,5-6,8,1 6H,3-4H2,(H,21,22)(H,23,2 4)(H2,13,14,17)(H2,18,19, 20)/t5-,6-,8+,10+/m0/s1; KEKPFSDJAHISFV-VBOXYBSHSA-N |
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O )(C(F)(P(=O)(O)O)Cl)O)O; C1[C@@H]([C@@H] (O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O) ([C@](F)(P(=O)(O)O)Cl)O)O; NC1=NC(=O)N(C =C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P ](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2; C=1( N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP (O)(C(Cl)(P(O)(O)=O)F)=O; NC1=NC(=O)N(C= C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O) (=O)[C](F)(Cl)[P](O)(O)=O)O2 |
4-amino-1-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one |
| 44478 | VC7 | 0 | C11 H16 N5 O7 P | InChI=1S/C11H16N5O7P/c1-2 4(20,21)22-2-4-6(17)7(18) 10(23-4)16-3-13-5-8(16)14 -11(12)15-9(5)19/h3-4,6-7 ,10,17-18H,2H2,1H3,(H,20, 21)(H3,12,14,15,19)/t4-,6 -,7-,10-/m1/s1; ZRTURURJQQBKIB-KQYNXXCUSA-N |
CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1) n2cnc3c2N=C(NC3=O)N)O)O; CP(=O)(O)OCC1C( C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O; C[P](O)( =O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O )NC(=Nc23)N; C1(C(C(O)C(COP(C)(=O)O)O1)O )n3c2N=C(N)NC(c2nc3)=O; C[P](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC (=Nc23)N |
5'-O-[(R)-hydroxy(methyl)phosphoryl]guanosine |
| 44479 | VC8 | 1 | C10 H16 Cl2 N3 O12 P3 | InChI=1S/C10H16Cl2N3O12P3 /c11-10(12,28(18,19)20)29 (21,22)27-30(23,24)25-4-6 -5(16)3-8(26-6)15-2-1-7(1 3)14-9(15)17/h1-2,5-6,8,1 6H,3-4H2,(H,21,22)(H,23,2 4)(H2,13,14,17)(H2,18,19, 20)/t5-,6-,8+/m0/s1; UVMWAJJREHNIPG-VMHSAVOQSA-N |
C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)( O)OP(O)(C(Cl)(P(O)(O)=O)Cl)=O; C1[C@@H]( [C@@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O) OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O; NC1=NC(=O )N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[ P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2; C1C(C( OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P( =O)(O)O)(Cl)Cl)O)O; NC1=NC(=O)N(C=C1)[C@ H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O )C(Cl)(Cl)[P](O)(O)=O)O2 |
4-amino-1-{2-deoxy-5-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one |
| 44480 | VC9 | 1 | C10 H16 Br2 N3 O12 P3 | InChI=1S/C10H16Br2N3O12P3 /c11-10(12,28(18,19)20)29 (21,22)27-30(23,24)25-4-6 -5(16)3-8(26-6)15-2-1-7(1 3)14-9(15)17/h1-2,5-6,8,1 6H,3-4H2,(H,21,22)(H,23,2 4)(H2,13,14,17)(H2,18,19, 20)/t5-,6+,8+/m0/s1; QBTCYYWCAIICFQ-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C O[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O) =O)O2; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2 =O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br )O)O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O )OP(=O)(C(P(=O)(O)O)(Br)Br)O)O; NC1=NC(= O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O [P](O)(=O)C(Br)(Br)[P](O)(O)=O)O2; C=1(N )C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP( O)(C(Br)(P(O)(O)=O)Br)=O |
2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
| 44481 | VCA CHEMBL1236642 DB04801 ZINC000014881303 |
23 | C18 H34 O2 | InChI=1S/C18H34O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18(19)20/h7-8H ,2-6,9-17H2,1H3,(H,19,20) /b8-7-; UWHZIFQPPBDJPM-FPLPWBNLSA-N |
O=C(O)CCCCCCCCC\C=C/CCCCCC; CCCCCC\C=C/C CCCCCCCCC(O)=O; CCCCCCC=CCCCCCCCCCC(=O)O ; CCCCCCC=CCCCCCCCCCC(O)=O |
VACCENIC ACID; (11E)-OCTADEC-11-ENOIC ACID |
| 44482 | VCB ZINC000005203789 |
1 | C22 H15 N O4 | InChI=1S/C22H15NO4/c24-20 -15-10-5-4-9-14(15)18-16( 20)11-6-12-17(18)21(25)23 -19(22(26)27)13-7-2-1-3-8 -13/h1-12,19H,(H,23,25)(H ,26,27)/t19-/m1/s1; JJNHPDOJBUAQDZ-LJQANCHMSA-N |
OC(=O)[C@H](NC(=O)c1cccc2C(=O)c3ccccc3c1 2)c4ccccc4; c1ccc(cc1)[C@H](C(=O)O)NC(=O )c2cccc3c2-c4ccccc4C3=O; c1ccc(cc1)C(C(= O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O; OC(=O) [CH](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccc cc4 |
(2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid |
| 44483 | VCC | 2 | C11 H8 F3 N3 O2 | InChI=1S/C11H8F3N3O2/c12- 11(13,14)9-6(10(18)19)5-1 6-17(9)8-4-2-1-3-7(8)15/h 1-5H,15H2,(H,18,19); NWURCYDONMHVOP-UHFFFAOYSA-N |
c1ccc(c(c1)N)n2c(c(cn2)C(=O)O)C(F)(F)F; Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F |
1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| 44484 | VCD CHEMBL2325697 ZINC000068244750 |
2 | C21 H24 N4 O3 S | InChI=1S/C21H24N4O3S/c1-1 4-13-28-11-10-25(14)19-12 -18(21(7-8-21)29(2,26)27) 23-20(24-19)16-4-3-5-17-1 5(16)6-9-22-17/h3-6,9,12, 14,22H,7-8,10-11,13H2,1-2 H3/t14-/m1/s1; SCGCBAAYLFTIJU-CQSZACIVSA-N |
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc3 4)C5(CC5)[S](C)(=O)=O; C5OCC(C)N(c4cc(C1 (S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5; CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5( CC5)S(=O)(=O)C; C[CH]1COCCN1c2cc(nc(n2)c 3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O; C[C @@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C 5(CC5)S(=O)(=O)C |
4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole |
| 44485 | VCE ZINC000087613190 |
1 | C13 H12 O6 | InChI=1S/C13H12O6/c14-11- 8(12(15)16)2-1-3-9(11)19- 10(13(17)18)6-7-4-5-7/h1- 3,6-7,14H,4-5H2,(H,15,16) (H,17,18)/b10-6+; RBBOJHGNWUPRCK-UXBLZVDNSA-N |
O=C(O)c2c(O)c(O\C(=C\C1CC1)C(=O)O)ccc2; c1cc(c(c(c1)O/C(=C/C2CC2)/C(=O)O)O)C(=O) O; OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/C2CC2; c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)C(=O)O; OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2 |
3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid |
| 44486 | VCF CHEMBL213912 ZINC000036188442 |
1 | C18 H18 Cl N3 O | InChI=1S/C18H18ClN3O/c1-2 1-8-10-22(11-9-21)18-14-4 -2-3-5-16(14)23-17-12-13( 19)6-7-15(17)20-18/h2-7,1 2H,8-11H2,1H3; FSRSEANZUZHDHK-UHFFFAOYSA-N |
CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24; C N1CCN(CC1)C2=Nc3ccc(cc3Oc4c2cccc4)Cl |
2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine; VUF-6884 |
| 44487 | VCG ZINC000008101168 |
7 | C32 H60 O10 | InChI=1S/C32H60O10/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-30(36)40-25-2 4-37-27-29(39-22-19-34)32 -28(38-21-18-33)26-31(42- 32)41-23-20-35/h9-10,28-2 9,31-35H,2-8,11-27H2,1H3/ b10-9+/t28-,29+,31-,32+/m 1/s1; RGPBUVUVZKQNHD-YPJAPDKZSA-N |
C(CC(OCCOCC(OCCO)C1C(OCCO)CC(O1)OCCO)=O) CCCCC[C@H]=[C@H]CCCCCCCC; CCCCCCCC\C=C\C CCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1O[C@H]( C[C@H]1OCCO)OCCO; CCCCCCCCC=CCCCCCCCC(=O )OCCOC[CH](OCCO)[CH]1O[CH](C[CH]1OCCO)OC CO; CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC (O1)OCCO)OCCO)OCCO; CCCCCCCC/C=C/CCCCCCC C(=O)OCCOC[C@@H]([C@@H]1[C@@H](C[C@@H](O 1)OCCO)OCCO)OCCO |
2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside; Polysorbate 80 |
| 44488 | VCH CHEMBL4864604 |
1 | C21 H18 F6 N2 O5 S | InChI=1S/C21H18F6N2O5S/c1 -11(30)29-10-12-9-15(35(2 ,33)34)7-8-16(12)17(29)18 (31)28-14-5-3-13(4-6-14)1 9(32,20(22,23)24)21(25,26 )27/h3-9,17,32H,10H2,1-2H 3,(H,28,31)/t17-/m1/s1; QYYZXEPEVBXNNA-QGZVFWFLSA-N |
CC(=O)N1Cc2cc(ccc2C1C(=O)Nc3ccc(cc3)C(C( F)(F)F)(C(F)(F)F)O)S(=O)(=O)C; CC(=O)N1C c2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(C(F)(F )F)(C(F)(F)F)O)S(=O)(=O)C; CC(=O)N1Cc2cc (ccc2[CH]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F) C(F)(F)F)[S](C)(=O)=O; CC(=O)N1Cc2cc(ccc 2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C( F)(F)F)[S](C)(=O)=O |
(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide |
| 44489 | VCI | 2 | C16 H17 N5 O2 S | InChI=1S/C16H17N5O2S/c1-2 4(22,23)21-12-7-5-11(6-8- 12)14-13(9-4-10-2-3-10)15 (17)20-16(18)19-14/h5-8,1 0,21H,2-3H2,1H3,(H4,17,18 ,19,20); GEEYVAKBEISXHH-UHFFFAOYSA-N |
CS(=O)(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)C#C C3CC3; C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc( N)c2C#CC3CC3 |
~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
| 44490 | VCJ | 4 | C24 H16 F4 P | InChI=1S/C24H16F4P/c25-17 -1-9-21(10-2-17)29(22-11- 3-18(26)4-12-22,23-13-5-1 9(27)6-14-23)24-15-7-20(2 8)8-16-24/h1-16H/q+1; BHXRYKOELHRJEJ-UHFFFAOYSA-N |
c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)c c3)c4ccc(cc4)F; c1cc(ccc1F)[P+](c2ccc(cc 2)F)(c3ccc(cc3)F)c4ccc(cc4)F; Fc1ccc(cc1 )[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)c c4 |
tetrakis(4-fluorophenyl)phosphanium |
| 44491 | VCK CHEMBL4856950 |
1 | C22 H22 F6 N2 O5 S | InChI=1S/C22H22F6N2O5S/c1 -3-36(34,35)16-10-4-13(5- 11-16)17(12-18(31)29-2)19 (32)30-15-8-6-14(7-9-15)2 0(33,21(23,24)25)22(26,27 )28/h4-11,17,33H,3,12H2,1 -2H3,(H,29,31)(H,30,32)/t 17-/m1/s1; FQOWZQYVIFDJJK-QGZVFWFLSA-N |
CC[S](=O)(=O)c1ccc(cc1)[CH](CC(=O)NC)C(= O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F; CCS (=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)N c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O; CCS(=O )(=O)c1ccc(cc1)C(CC(=O)NC)C(=O)Nc2ccc(cc 2)C(C(F)(F)F)(C(F)(F)F)O; CC[S](=O)(=O)c 1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2 )C(O)(C(F)(F)F)C(F)(F)F |
(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide |
| 44492 | VCL CHEMBL14690 ZINC000001538319 |
1 | C14 H17 Cl N4 S | InChI=1S/C14H17ClN4S/c15- 12-5-3-11(4-6-12)8-18-14( 16)20-7-1-2-13-9-17-10-19 -13/h3-6,9-10H,1-2,7-8H2, (H2,16,18)(H,17,19); UCAIEVHKDLMIFL-UHFFFAOYSA-N |
c1cc(ccc1CN=C(N)SCCCc2c[nH]cn2)Cl; c1cc( ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl; NC(SCCC c1c[nH]cn1)=NCc2ccc(Cl)cc2 |
3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate; Clobenpropit |
| 44493 | VCN CHEMBL1486504 ZINC000000133586 |
1 | C18 H17 N O2 | InChI=1S/C18H17NO2/c1-3-1 9(4-2)18(21)15-11-7-10-14 -16(15)12-8-5-6-9-13(12)1 7(14)20/h5-11H,3-4H2,1-2H 3; ABJOLLLERVOCAY-UHFFFAOYSA-N |
CCN(CC)C(=O)c1cccc2C(=O)c3ccccc3c12; CCN (CC)C(=O)c1cccc2c1-c3ccccc3C2=O |
~{N},~{N}-diethyl-9-oxidanylidene-fluorene-4-carboxamide |
| 44494 | VCO ZINC000100206697 |
1 | C11 H16 N2 O2 | InChI=1S/C11H16N2O2/c1-2- 15-11(14)9(8-12)10-6-4-3- 5-7-13-10/h13H,2-7H2,1H3/ b10-9-; OIIXRHZKCPKQIV-KTKRTIGZSA-N |
CCOC(=O)/C(C#N)=C1/CCCCCN1; CCOC(=O)C(C# N)=C1CCCCCN1; O=C(OCC)C(\C#N)=C1\CCCCCN1 ; CCOC(=O)C(=C1CCCCCN1)C#N; CCOC(=O)/C(= C\1/CCCCCN1)/C#N |
ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate |
| 44495 | VCP | 1 | C19 H20 N3 O8 P | InChI=1S/C19H20N3O8P/c1-1 0-17(23)14(11(7-20-10)9-3 0-31(27,28)29)8-21-16(19( 25)26)6-13-12-4-2-3-5-15( 12)22-18(13)24/h2-5,7-8,1 3,16,23H,6,9H2,1H3,(H,22, 24)(H,25,26)(H2,27,28,29) /b21-8+/t13-,16?/m0/s1; ZXXYWPJNDHLAKD-ARQPKOPCSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H] 2C(=O)Nc3ccccc23)C(O)=O)c1O; C(c1cnc(c(c 1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP (O)(O)=O; Cc1ncc(CO[P](O)(O)=O)c(C=N[CH] (C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O; Cc1c( c(c(cn1)COP(=O)(O)O)C=NC(CC2c3ccccc3NC2= O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C= N/[C@@H](C[C@H]2c3ccccc3NC2=O)C(=O)O)O |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine |
| 44496 | VCQ ZINC000000548784 |
1 | C13 H16 O3 | InChI=1S/C13H16O3/c14-12( 15)13(16,11-8-4-5-9-11)10 -6-2-1-3-7-10/h1-3,6-7,11 ,16H,4-5,8-9H2,(H,14,15)/ t13-/m1/s1; WFLUEQCOAQCQLP-CYBMUJFWSA-N |
OC(=O)[C](O)(C1CCCC1)c2ccccc2; c1ccc(cc1 )C(C2CCCC2)(C(=O)O)O; OC(=O)[C@](O)(C1CC CC1)c2ccccc2; c1ccc(cc1)[C@@](C2CCCC2)(C (=O)O)O |
(2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid |
| 44497 | VCS | 1 | C19 H20 N3 O8 P | InChI=1S/C19H20N3O8P/c1-1 0-17(23)14(11(7-20-10)9-3 0-31(27,28)29)8-21-16(19( 25)26)6-13-12-4-2-3-5-15( 12)22-18(13)24/h2-5,7-8,1 3,21,23H,6,9H2,1H3,(H,22, 24)(H,25,26)(H2,27,28,29) /b21-8+/t13-/m0/s1; QWYZKAZTPCEUQJ-OOMAIKSQSA-N |
C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3c2ccc cc2NC3=O)C(=O)O)[O-])C)OP(=O)(O)O; Cc1[n H+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2 C(=O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1[nH+]c c(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@@H]2C( =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[ nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@H]2c 3ccccc3NC2=O)C(=O)O)[O-]; Cc1c(c(c(c[nH+ ]1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC 2=O)C(=O)O)[O-] |
4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate |
| 44498 | VCT CHEMBL5219152 ZINC000000133584 |
1 | C16 H13 N O2 | InChI=1S/C16H13NO2/c1-17( 2)16(19)13-9-5-8-12-14(13 )10-6-3-4-7-11(10)15(12)1 8/h3-9H,1-2H3; WQYXZHZSFYVUSA-UHFFFAOYSA-N |
CN(C)C(=O)c1cccc2c1-c3ccccc3C2=O; CN(C)C (=O)c1cccc2C(=O)c3ccccc3c12 |
~{N},~{N}-dimethyl-9-oxidanylidene-fluorene-4-carboxamide |
| 44499 | VCU ZINC000001486612 |
0 | C7 H15 N | InChI=1S/C7H15N/c1-8-7-5- 3-2-4-6-7/h7-8H,2-6H2,1H3; XTUVJUMINZSXGF-UHFFFAOYSA-N |
CNC1CCCCC1 | ~{N}-methylcyclohexanamine |
| 44500 | VCV CHEMBL5564525 |
1 | C31 H33 N7 O3 S | InChI=1S/C31H33N7O3S/c1-4 -42(40,41)36-25-15-21(22- 16-26(30(39)37(3)20-22)35 -23-18-32-19-23)17-27-24( 25)11-14-38(27)31(2,28-9- 5-7-12-33-28)29-10-6-8-13 -34-29/h5-17,20,23,32,35- 36H,4,18-19H2,1-3H3; LCXGTBTWPLARED-UHFFFAOYSA-N |
CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C](C)(c3c cccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC 6; CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C) (c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC 6CNC6; c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3n cccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6) =O)C; CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3c cccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6) C |
N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide |
| 44501 | VCW CHEMBL1207986 |
6 | C9 H18 O10 S | InChI=1S/C9H18O10S/c10-1- 4(11)2-18-9-8(14)7(13)6(1 2)5(19-9)3-20(15,16)17/h4 -14H,1-3H2,(H,15,16,17)/t 4-,5-,6-,7+,8-,9+/m1/s1; JTXHNMDHGMNPEG-NZJLWHDDSA-N |
OC[C@@H](O)CO[C@H]1O[C@H](C[S](O)(=O)=O) [C@@H](O)[C@H](O)[C@H]1O; OC[CH](O)CO[CH ]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH] 1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1 )OC[C@@H](CO)O)O)O)O)S(=O)(=O)O; C(C1C(C (C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O |
[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid; sulfoquinovosyl glycerol; SQGro |
| 44502 | VCX ZINC000008730180 |
1 | C6 H7 Br N2 O2 | InChI=1S/C6H7BrN2O2/c1-3- 4(7)5(9-8-3)6(10)11-2/h1- 2H3,(H,8,9); QOTBTHHHTJJTRR-UHFFFAOYSA-N |
Cc1c(c(n[nH]1)C(=O)OC)Br; Brc1c(C)[NH]nc 1C(=O)OC; COC(=O)c1n[nH]c(C)c1Br |
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate |
| 44503 | VCY CHEMBL4848780 |
1 | C24 H20 O5 | InChI=1S/C24H20O5/c1-27-1 8-7-3-5-15(11-18)16-9-10- 20-21(14-23(25)26)24(29-2 2(20)13-16)17-6-4-8-19(12 -17)28-2/h3-13H,14H2,1-2H 3,(H,25,26); DPEJTEZYXSGVKK-UHFFFAOYSA-N |
c4(cc(c3c(c2c(cc(c1cccc(c1)OC)cc2)o3)CC( O)=O)ccc4)OC; COc1cccc(c1)c2ccc3c(c2)oc( c3CC(=O)O)c4cccc(c4)OC; COc1cccc(c1)c2cc c3c(CC(O)=O)c(oc3c2)c4cccc(OC)c4 |
[2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid |
| 44504 | VCZ ZINC000006262375 |
2 | C10 H11 N O4 | InChI=1S/C10H11NO4/c1-6(1 2)11-8-5-7(10(13)14)3-4-9 (8)15-2/h3-5H,1-2H3,(H,11 ,12)(H,13,14); AATMJTHPDWWQRU-UHFFFAOYSA-N |
CC(=O)Nc1cc(ccc1OC)C(=O)O; COc1ccc(cc1NC (C)=O)C(O)=O |
3-acetamido-4-methoxy-benzoic acid |
| 44505 | VD1 CHEMBL2104955 DB04891 ZINC000013975113 |
1 | C23 H36 O2 | InChI=1S/C23H36O2/c1-5-15 (2)19-10-11-20-18(7-6-12- 23(19,20)4)9-8-17-13-21(2 4)16(3)22(25)14-17/h8-9,1 5,19-22,24-25H,3,5-7,10-1 4H2,1-2,4H3/b18-9+/t15-,1 9+,20-,21+,22+,23+/m0/s1; QSLUXQQUPXBIHH-YHSKWIAJSA-N |
OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C) CC)C)\C3; CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C (=C)C(C3)O)O)C; CC[C@H](C)[C@H]1CC[C@@H] \2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H] (C3)O)O)C; CC[C@H](C)[C@H]1CC[C@H]2C(/CC C[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C 3; CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC= C3C[CH](O)C(=C)[CH](O)C3 |
5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL; 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNACALCIFEROL; 2MBISP |
| 44506 | VD2 CHEMBL3084958 |
1 | C27 H46 O3 | InChI=1S/C27H46O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h10-11,18-19,22- 25,28-30H,6-9,12-17H2,1-5 H3/b20-10-,21-11+/t18-,19 +,22-,23+,24-,25-,27-/m1/ s1; OZPNRDQPQFOURL-VJPYOZRWSA-N |
CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C) O)C)CC1O)O; C[C@H](CCCC(C)(C)O)[C@H]1CC[ C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@ H](C)[C@H](O)C/3; C[CH](CCCC(C)(C)O)[CH] 1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](C )[CH](O)C3; CC1[C@@H](CC(=C\C=C\2/CCC[C@ ]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C) C[C@H]1O)O; OC3CC(=C/C=C1\CCCC2(C)C(C(C) CCCC(O)(C)C)CCC12)\CC(O)C3C |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1,3-DIOL; 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R |
| 44507 | VD3 CHEMBL1236645 |
11 | C27 H44 O | InChI=1S/C27H44O/c1-19(2) 8-6-9-21(4)25-15-16-26-22 (10-7-17-27(25,26)5)12-13 -23-18-24(28)14-11-20(23) 3/h12-13,19,21,24-26,28H, 3,6-11,14-18H2,1-2,4-5H3/ t21-,24+,25-,26+,27-/m1/s 1; QYSXJUFSXHHAJI-RWDMXNMGSA-N |
CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)= CC=C3C[CH](O)CCC3=C; CC(C)CCC[C@@H](C)[C @H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H ](O)CCC3=C; CC(C)CCC[C@@H](C)[C@H]1CC[C@ @H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C; OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CC C12)\C(=C)CC3; CC(C)CCCC(C)C1CCC2C1(CCCC 2=CC=C3CC(CCC3=C)O)C |
(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL; VITAMIN D3 |
| 44508 | VD4 ZINC000016052266 |
1 | C27 H42 O3 | InChI=1S/C27H42O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h10-11,23-25,28- 30H,2,6-9,12-17H2,1,3-5H3 /b21-11+,22-18-/t23-,24+, 25+,27+/m0/s1; PCPYFQNISYYIPU-DUKKOGHCSA-N |
CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O )C)CCCC(C)(C)O; CC(/CCCC(C)(C)O)=C/1CC[C @H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(= C)[C@H](O)C3; CC(CCCC(C)(C)O)=C1CC[CH]2C (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3 C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O ; OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(\C) CCCC(O)(C)C)\CCC12)C)\C3 |
(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol |
| 44509 | VD5 ZINC000016052267 |
1 | C27 H42 O3 | InChI=1S/C27H42O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h10-11,23-25,28- 30H,2,6-9,12-17H2,1,3-5H3 /b21-11+,22-18+/t23-,24+, 25+,27+/m0/s1; PCPYFQNISYYIPU-QEWVMUDDSA-N |
CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O )C)CCCC(C)(C)O; OC3\C(=C)C(O)CC(=C\C=C1/ CCCC2(C(=C(/C)CCCC(O)(C)C)\CCC12)C)\C3; C\C(CCCC(C)(C)O)=C/1CC[C@H]2C(\CCC[C@]/1 2C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3; C /C(=C\1/CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[ C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O; CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC =C3C[CH](O)C(=C)[CH](O)C3 |
(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol |
| 44510 | VD6 ZINC000000041053 |
1 | C13 H17 N O2 | InChI=1S/C13H17NO2/c15-13 (16)12-8-4-5-9-14(12)10-1 1-6-2-1-3-7-11/h1-3,6-7,1 2H,4-5,8-10H2,(H,15,16)/t 12-/m1/s1; FEUCBQVXYVZGCM-GFCCVEGCSA-N |
OC(=O)[CH]1CCCCN1Cc2ccccc2; c1ccc(cc1)CN 2CCCCC2C(=O)O; OC(=O)[C@H]1CCCCN1Cc2cccc c2; c1ccc(cc1)CN2CCCC[C@@H]2C(=O)O; O=C( O)C1CCCCN1Cc1ccccc1 |
(2R)-1-benzylpiperidine-2-carboxylic acid |
| 44511 | VD8 ZINC000000284491 |
4 | C14 H23 N O2 S | InChI=1S/C14H23NO2S/c1-13 (2,3)10-7-11(14(4,5)6)9-1 2(8-10)18(15,16)17/h7-9H, 1-6H3,(H2,15,16,17); JHNRXWPREULLAE-UHFFFAOYSA-N |
CC(C)(C)c1cc(cc(c1)S(=O)(=O)N)C(C)(C)C; CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C |
3,5-di~{tert}-butylbenzenesulfonamide |
| 44512 | VD9 CHEMBL2333400 ZINC000095590010 |
6 | C9 H13 N O2 S2 | InChI=1S/C9H13NO2S2/c1-2- 7-13-8-3-5-9(6-4-8)14(10, 11)12/h3-6H,2,7H2,1H3,(H2 ,10,11,12); QFWWUTSCPNTDPO-UHFFFAOYSA-N |
O=S(=O)(c1ccc(SCCC)cc1)N; CCCSc1ccc(cc1) S(=O)(=O)N; CCCSc1ccc(cc1)[S](N)(=O)=O |
4-(propylsulfanyl)benzenesulfonamide |
| 44513 | VDA CHEMBL457052 |
1 | C28 H46 O5 S | InChI=1S/C28H46O5S/c1-5-2 8(32,6-2)18-34-19(3)22-11 -12-23-21(8-7-13-27(22,23 )4)10-9-20-16-24(30)26(25 (31)17-20)33-15-14-29/h9- 11,19,23-26,29-32H,5-8,12 -18H2,1-4H3/b20-9-,21-10+ /t19-,23-,24+,25+,26+,27+ /m0/s1; DUIYWCMQVXJTIP-YYDWSLPPSA-N |
CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C )=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3; O(CC O)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC (O)(CC)CC)C)C)CC3O; CCC(CC)(CS[C@@H](C)C 1=CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C([C @@H](C3)O)OCCO)O)C)O; CCC(O)(CC)CS[C@@H] (C)C1=CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@ @H](O)[C@@H](OCCO)[C@H](O)C3; CCC(CC)(CS C(C)C1=CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCC O)O)C)O |
(1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol; (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 |
| 44514 | VDB CHEMBL459034 |
1 | C28 H46 O5 S | InChI=1S/C28H46O5S/c1-5-2 8(32,6-2)18-34-19(3)22-11 -12-23-21(8-7-13-27(22,23 )4)10-9-20-16-24(30)26(25 (31)17-20)33-15-14-29/h9- 11,19,23-26,29-32H,5-8,12 -18H2,1-4H3/b20-9-,21-10+ /t19-,23+,24-,25-,26-,27- /m1/s1; DUIYWCMQVXJTIP-XXAWZNHHSA-N |
CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C )=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3; O(CC O)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC (O)(CC)CC)C)C)CC3O; CCC(CC)(CSC(C)C1=CCC 2C1(CCCC2=CC=C3CC(C(C(C3)O)OCCO)O)C)O; C CC(CC)(CS[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC /C2=C\C=C3C[C@H](C([C@@H](C3)O)OCCO)O)C) O; CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC [C@]12C)=C\C=C3/C[C@@H](O)[C@H](OCCO)[C@ H](O)C3 |
(1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol; (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 |
| 44515 | VDC | 4 | C24 H26 F N5 O4 | InChI=1S/C24H26FN5O4/c1-1 3(2)34-21-15(20(31)26-17- 5-4-6-29(22(17)32)18-8-16 (18)25)7-14-9-30(28-19(14 )27-21)24-10-23(3,11-24)3 3-12-24/h4-7,9,13,16,18H, 8,10-12H2,1-3H3,(H,26,31) /t16-,18+,23-,24-/m0/s1; YRZABOXBJPGNGN-PXAYELCQSA-N |
CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C( =O)NC5=CC=CN(C5=O)C6CC6F; CC(C)Oc1nc2nn( cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C 56COC(C)(C5)C6; CC(C)Oc1c(cc2cn(nc2n1)C3 4CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)[C@@H] 6C[C@@H]6F; CC(C)Oc1nc2nn(cc2cc1C(=O)NC3 =CC=CN([C@@H]4C[C@@H]4F)C3=O)C56COC(C)(C 5)C6; FC1CC1N1C=CC=C(NC(=O)c2cc3cn(nc3nc 2OC(C)C)C23CC(C)(C2)OC3)C1=O |
N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| 44516 | VDD ZINC000005739057 |
1 | C8 H9 N O2 S | InChI=1S/C8H9NO2S/c1-6(8( 10)11)12-7-4-2-3-5-9-7/h2 -6H,1H3,(H,10,11)/t6-/m0/ s1; FAAIBCMHMKYUAH-LURJTMIESA-N |
C[C@H](Sc1ccccn1)C(O)=O; C[C@@H](C(=O)O) Sc1ccccn1; C[CH](Sc1ccccn1)C(O)=O; CC(Sc 1ccccn1)C(=O)O; CC(C(=O)O)Sc1ccccn1 |
(2S)-2-[(pyridin-2-yl)sulfanyl]propanoic acid |
| 44517 | VDE | 0 | C11 H20 N6 O3 | InChI=1S/C11H20N6O3/c12-8 (11(19)20)3-1-2-4-17-6-7( 15-16-17)5-9(13)10(14)18/ h6,8-9H,1-5,12-13H2,(H2,1 4,18)(H,19,20)/t8-,9-/m0/ s1; OXPRPPLOGXKLGL-IUCAKERBSA-N |
N[CH](CCCCn1cc(C[CH](N)C(N)=O)nn1)C(O)=O ; N[C@@H](CCCCn1cc(C[C@H](N)C(N)=O)nn1)C (O)=O; c1c(nnn1CCCC[C@@H](C(=O)O)N)C[C@@ H](C(=O)N)N; c1c(nnn1CCCCC(C(=O)O)N)CC(C (=O)N)N |
(2S)-2-azanyl-6-[4-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid |
| 44518 | VDF | 3 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-2-1- 12-5(8)4(3(2)7)13-14(9,10 )11/h2-8H,1H2,(H2,9,10,11 )/t2-,3-,4+,5-/m0/s1; QIAIUTJEZJIPSH-KLVWXMOXSA-N |
O[C@H]1CO[C@H](O)[C@H](O[P](O)(O)=O)[C@H ]1O; C1C(C(C(C(O1)O)OP(=O)(O)O)O)O; C1[C @@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O) O)O; O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[C H]1O |
2-O-phosphono-beta-L-arabinopyranose; 2-O-phosphono-beta-L-arabinose; 2-O-phosphono-L-arabinose; 2-O-phosphono-arabinose; [(2S,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate |
| 44519 | VDG CHEMBL2228796 ZINC000008551990 |
2 | C17 H25 N5 O13 | InChI=1S/C17H25N5O13/c18- 6(8(25)5(24)3-34-16(19)32 )13(29)20-7(15(30)31)11-9 (26)10(27)14(35-11)22-1-4 (2-23)12(28)21-17(22)33/h 1,5-11,14,23-27H,2-3,18H2 ,(H2,19,32)(H,20,29)(H,30 ,31)(H,21,28,33)/t5-,6-,7 -,8+,9-,10+,11+,14+/m0/s1; YFZNSPMAOIVQRP-YVKGXWRCSA-N |
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC (=O)C(C(C(COC(=O)N)O)O)N)O)O)CO; N[C@@H] ([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]( [C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(CO)C (=O)NC2=O)C(O)=O; N[CH]([CH](O)[CH](O)CO C(N)=O)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH] 1O)N2C=C(CO)C(=O)NC2=O)C(O)=O; C1=C(C(=O )NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C @@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC (=O)N)O)O)N)O)O)CO |
(2S)-2-[[(2S,3S,4S)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2R,3S,4R,5R)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid |
| 44520 | VDH | 1 | C20 H22 N6 O3 | InChI=1S/C20H22N6O3/c1-3- 25-11-13-8-14(4-5-16(13)2 1-7-6-19(25)28)23-20(29)1 5-10-22-17-9-18(27)24-26( 17)12(15)2/h4-5,8-10,21H, 3,6-7,11H2,1-2H3,(H,23,29 )(H,24,27); OCCBDBRLOQJNFE-UHFFFAOYSA-N |
CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3) ccc2NCCC1=O; CCN1Cc2cc(ccc2NCCC1=O)NC(=O )C3=C(N4C(=CC(=O)N4)N=C3)C |
N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide; N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide |
| 44521 | VDI CHEMBL1343297 ZINC000000394844 |
1 | C11 H11 Cl O2 | InChI=1S/C11H11ClO2/c12-9 -4-2-8(3-5-9)11(10(13)14) 6-1-7-11/h2-5H,1,6-7H2,(H ,13,14); XYSRHOKREWGGFE-UHFFFAOYSA-N |
OC(=O)C1(CCC1)c1ccc(Cl)cc1; OC(=O)C1(CCC 1)c2ccc(Cl)cc2; c1cc(ccc1C2(CCC2)C(=O)O) Cl |
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid |
| 44522 | VDJ | 2 | C21 H35 F2 N3 O8 S | InChI=1S/C21H35F2N3O8S/c1 -12(2)9-15(26-20(30)34-11 -13-3-6-21(22,23)7-4-13)1 8(28)25-16(19(29)35(31,32 )33)10-14-5-8-24-17(14)27 /h12-16,19,29H,3-11H2,1-2 H3,(H,24,27)(H,25,28)(H,2 6,30)(H,31,32,33)/t14-,15 -,16-,19+/m0/s1; BHZBRFONZANPNK-IUVQAAGXSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@@H](C (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O )(=O)O)NC(=O)OCC2CCC(CC2)(F)F; C(C(NC(CC 1C(=O)NCC1)C(S(O)(=O)=O)O)=O)(CC(C)C)NC( =O)OCC2CCC(CC2)(F)F; CC(C)C[C@H](NC(=O)O CC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCN C2=O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](NC (=O)OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC NC2=O)[CH](O)[S](O)(=O)=O |
[4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 44523 | VDK | 0 | C7 H14 N O2 | InChI=1S/C7H13NO2/c8-6-3- 1-2-5(4-6)7(9)10/h5-6H,1- 4,8H2,(H,9,10)/p+1/t5-,6- /m0/s1; CKTUXQBZPWBFDX-WDSKDSINSA-O |
C1CC(CC(C1)[NH3+])C(=O)O; C1C[C@@H](C[C@ H](C1)[NH3+])C(=O)O; [NH3+][CH]1CCC[CH]( C1)C(O)=O; [NH3+][C@H]1CCC[C@@H](C1)C(O) =O |
[(1S,3S)-3-carboxycyclohexyl]azanium |
| 44524 | VDL DB04802 ZINC000095483612 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c1-2(5 )3(6)4(7)8/h2-3H,5-6H2,1H 3,(H,7,8)/t2-,3-/m1/s1; SXGMVGOVILIERA-PWNYCUMCSA-N |
C[C@@H](N)[C@@H](N)C(O)=O; CC(C(C(=O)O)N )N; C[CH](N)[CH](N)C(O)=O; C[C@H]([C@H]( C(=O)O)N)N; O=C(O)C(N)C(N)C |
(2R,3R)-2,3-DIAMINOBUTANOIC ACID; D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID |
| 44525 | VDM CHEMBL1236649 ZINC000016052241 |
18 | C14 H25 N O8 | InChI=1S/C14H25NO8/c16-3- 5-1-7(11(20)13(22)9(5)18) 15-8-2-6(4-17)10(19)14(23 )12(8)21/h1,6-23H,2-4H2/t 6-,7+,8+,9-,10-,11+,12+,1 3+,14+/m1/s1; YCJYNBLLJHFIIW-MBABXGOBSA-N |
OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O) [CH]2O)[CH](O)[CH](O)[CH]1O; OC2C(NC1C=C (CO)C(O)C(O)C1O)CC(C(O)C2O)CO; C1C(C(C(C (C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO; C1[C@ @H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C( [C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO; OC [C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H ](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL; VALIDOXYLAMINE |
| 44526 | VDN CHEMBL1520 DB00862 ZINC000018324776 |
8 | C23 H32 N6 O4 S | InChI=1S/C23H32N6O4S/c1-5 -8-20-24-16(4)21-23(30)25 -22(26-29(20)21)18-15-17( 9-10-19(18)33-7-3)34(31,3 2)28-13-11-27(6-2)12-14-2 8/h9-10,15H,5-8,11-14H2,1 -4H3,(H,25,26,30); SECKRCOLJRRGGV-UHFFFAOYSA-N |
CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O) (=O)N4CCN(CC4)CC)C; CCCc1nc(C)c2n1NC(=NC 2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4 ; O=C2N=C(Nn1c(nc(c12)C)CCC)c3cc(ccc3OCC )S(=O)(=O)N4CCN(CC)CC4 |
2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE; VARDENAFIL, LEVITRA |
| 44527 | VDO ZINC000058655549 |
6 | C14 H26 N O11 P | InChI=1S/C14H26NO11P/c16- 3-5-1-7(11(19)13(21)9(5)1 7)15-8-2-6(4-26-27(23,24) 25)10(18)14(22)12(8)20/h1 ,6-22H,2-4H2,(H2,23,24,25 )/t6-,7+,8+,9-,10-,11+,12 +,13+,14+/m1/s1; ZKSTYMJGEHZSFH-MBABXGOBSA-N |
OCC1=C[CH](N[CH]2C[CH](CO[P](O)(O)=O)[CH ](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O; C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H] 2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)C OP(=O)(O)O; C1C(C(C(C(C1NC2C=C(C(C(C2O)O )O)CO)O)O)O)COP(=O)(O)O; OCC1=C[C@H](N[C @H]2C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]( O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O=P (O)(O)OCC2C(O)C(O)C(O)C(NC1C=C(CO)C(O)C( O)C1O)C2 |
[(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE |
| 44528 | VDP ZINC000028572172 |
3 | C37 H53 N O4 | InChI=1S/C37H53NO4/c1-25( 21-30-24-37(4,42)35(41)38 (30)20-9-8-13-27-11-6-5-7 -12-27)32-17-18-33-28(14- 10-19-36(32,33)3)15-16-29 -22-31(39)23-34(40)26(29) 2/h5-7,11-12,15-16,25,30- 34,39-40,42H,2,8-10,13-14 ,17-24H2,1,3-4H3/b28-15+, 29-16-/t25-,30+,31-,32-,3 3+,34+,36-,37-/m1/s1; IVUJLUOFPHOBPG-HEMHZJQPSA-N |
O=C2N(CCCCc1ccccc1)C(CC2(O)C)CC(C)C5CCC4 C(=C\C=C3/C(=C)C(O)CC(O)C3)\CCCC45C; CC( CC1CC(C(=O)N1CCCCc2ccccc2)(C)O)C3CCC4C3( CCCC4=CC=C5CC(CC(C5=C)O)O)C; C[C@H](C[C@ H]1C[C@@](C(=O)N1CCCCc2ccccc2)(C)O)[C@H] 3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H]( C[C@@H](C5=C)O)O)C; C[CH](C[CH]1C[C](C)( O)C(=O)N1CCCCc2ccccc2)[CH]3CC[CH]4C(CCC[ C]34C)=CC=C5C[CH](O)C[CH](O)C5=C; C[C@H] (C[C@H]1C[C@@](C)(O)C(=O)N1CCCCc2ccccc2) [C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C5\C[C@ @H](O)C[C@H](O)C5=C |
|
| 44529 | VDQ ZINC000000080614 |
0 | C10 H14 N2 O | InChI=1S/C10H14N2O/c11-9- 1-3-10(4-2-9)12-5-7-13-8- 6-12/h1-4H,5-8,11H2; PHNDZBFLOPIMSM-UHFFFAOYSA-N |
Nc1ccc(cc1)N2CCOCC2; c1cc(ccc1N)N2CCOCC2 | 4-morpholin-4-ylaniline; 4-Morpholinoaniline; 75655 |
| 44530 | VDS | 1 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2(8 )5-3(9)4(10)6(11)12-5/h2- 11H,1H2/t2-,3+,4-,5-,6-/m 1/s1; AVVWPBAENSWJCB-AIECOIEWSA-N |
C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1 O[CH](O)[CH](O)[CH]1O; C1(O)C(C(CO)O)OC( C1O)O; C([C@H]([C@@H]1[C@H]([C@H]([C@@H] (O1)O)O)O)O)O; OC[C@@H](O)[C@H]1O[C@@H]( O)[C@H](O)[C@@H]1O |
beta-D-allofuranose |
| 44531 | VDT | 2 | C16 H16 N4 O | InChI=1S/C16H16N4O/c1-21- 13-5-3-2-4-11(13)14-12(9- 8-10-6-7-10)15(17)20-16(1 8)19-14/h2-5,10H,6-7H2,1H 3,(H4,17,18,19,20); ZJTKSYLILOEUOG-UHFFFAOYSA-N |
COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3; COc1cc ccc1c2c(c(nc(n2)N)N)C#CC3CC3 |
5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine |
| 44532 | VDU | 2 | C20 H30 F N O4 | InChI=1S/C20H30FNO4/c1-10 -13(6-15(24)12-5-17(25)22 -18(12)26)20(4)9-11(21)8- 19(2,3)16(20)7-14(10)23/h 11-16,23-24H,1,5-9H2,2-4H 3,(H,22,25,26)/t11-,12+,1 3-,14-,15-,16-,20+/m0/s1; GYMIYUOGANGZND-LWHFJPTFSA-N |
CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O) O)O)C)F)C; CC1(C)C[CH](F)C[C]2(C)[CH](C[ CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH] 12; CC1(C)C[C@H](F)C[C@]2(C)[C@@H](C[C@H ](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@ @H]12; C[C@]12C[C@H](CC([C@@H]1C[C@@H](C (=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O )(C)C)F |
fluorolissoclimide; (3R)-3-[(1S)-2-[(1R,3S,4aS,7S,8aS)-7-fluoranyl-5,5,8a-trimethyl-2-methylidene-3-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 44533 | VDV | 1 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2(8 )5-3(9)4(10)6(11)12-5/h2- 11H,1H2/t2-,3+,4-,5-,6+/m 1/s1; AVVWPBAENSWJCB-RXRWUWDJSA-N |
C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1 O[CH](O)[CH](O)[CH]1O; C1(O)C(C(CO)O)OC( C1O)O; OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O )[C@@H]1O; C([C@H]([C@@H]1[C@H]([C@H]([C @H](O1)O)O)O)O)O |
alpha-D-allofuranose |
| 44534 | VDW | 2 | C10 H18 N3 O6 S | InChI=1S/C10H17N3O6S/c11- 5(10(18)19)1-2-7(14)13-6( 4-20)9(17)12-3-8(15)16/h5 -6,20H,1-4,11H2,(H,12,17) (H,13,14)(H,15,16)(H,18,1 9)/p+1/t5-,6-/m0/s1; RWSXRVCMGQZWBV-WDSKDSINSA-O |
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC( O)=O)C(O)=O; C(CC(=O)N[C@@H](CS)C(=O)NCC (=O)O)[C@@H](C(=O)O)[NH3+]; [NH3+][CH](C CC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O; C(C C(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+] |
[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium |
| 44535 | VDX CHEMBL846 DB00136 ZINC000100015048 |
19 | C27 H44 O3 | InChI=1S/C27H44O3/c1-18(8 -6-14-26(3,4)30)23-12-13- 24-20(9-7-15-27(23,24)5)1 0-11-21-16-22(28)17-25(29 )19(21)2/h10-11,18,22-25, 28-30H,2,6-9,12-17H2,1,3- 5H3/b20-10+,21-11-/t18-,2 2-,23-,24+,25+,27-/m1/s1; GMRQFYUYWCNGIN-NKMMMXOESA-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[C@H](O)C3=C; CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC (C3=C)O)O)C; C[CH](CCCC(C)(C)O)[CH]1CC[C H]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3= 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[C@@H](C3=C) O)O)C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C) CCCC(O)(C)C)CCC12)CC(O)C3 |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL; 1,25 DIHYDROXY VITAMIN D3 |
| 44536 | VDY CHEMBL1040 DB00146 ZINC000004474414 |
19 | C27 H44 O2 | InChI=1S/C27H44O2/c1-19-1 0-13-23(28)18-22(19)12-11 -21-9-7-17-27(5)24(14-15- 25(21)27)20(2)8-6-16-26(3 ,4)29/h11-12,20,23-25,28- 29H,1,6-10,13-18H2,2-5H3/ b21-11+,22-12-/t20-,23+,2 4-,25+,27-/m1/s1; JWUBBDSIWDLEOM-DTOXIADCSA-N |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@] 1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C; C[CH]( CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC= C3C[CH](O)CCC3=C; C[C@H](CCCC(C)(C)O)[C@ H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H] (O)CCC3=C; OC3CC(=C/C=C1\CCCC2(C)C(C(C)C CCC(O)(C)C)CCC12)/C(=C)CC3; CC(CCCC(C)(C )O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL; 25-HYDROXYVITAMIN D3 |
| 44537 | VDZ CHEMBL605525 ZINC000004394162 |
1 | C27 H44 O3 | InChI=1S/C27H44O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h10-11,18,22-25, 28-30H,2,6-9,12-17H2,1,3- 5H3/b21-11+/t18-,22+,23-, 24+,25+,27+/m0/s1; UHMPCVGLSKFXHR-NAQZCRMNSA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C( =C)C(C3)O)O)C; OC3/C(=C)C(O)CC(=C\C=C1/C CCC2(C1CCC2C(C)CCCC(O)(C)C)C)\C3; C[CH]( CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC= C3C[CH](O)C(=C)[CH](O)C3; C[C@@H](CCCC(C )(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C 3C[C@@H](O)C(=C)[C@H](O)C3; C[C@@H](CCCC (C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\ C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIO L; 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3; 2MD |
| 44538 | VE0 ZINC000019515571 |
1 | C11 H16 N4 O | InChI=1S/C11H16N4O/c12-10 (14-16)9-5-4-6-13-11(9)15 -7-2-1-3-8-15/h4-6,16H,1- 3,7-8H2,(H2,12,14); JZHHKLUPBPYXRR-UHFFFAOYSA-N |
[H]/N=C(/c1cccnc1N2CCCCC2)\NO; ONC(=N)c1 cccnc1N2CCCCC2; N=C(NO)c1cccnc1N1CCCCC1; c1cc(c(nc1)N2CCCCC2)C(=N)NO |
N-hydroxy-2-(piperidin-1-yl)pyridine-3-carboximidamide |
| 44539 | VE1 CHEMBL4874288 |
1 | C15 H13 Cl F N5 | InChI=1S/C15H13ClFN5/c1-2 2-8-10(5-9-3-2-4-11(17)6- 9)14(21-22)12-7-13(16)20- 15(18)19-12/h2-4,6-8H,5H2 ,1H3,(H2,18,19,20); NVFOMYRKSZVYGO-UHFFFAOYSA-N |
Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3; Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F |
4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine |
| 44540 | VE2 | 2 | C16 H12 O6 | InChI=1S/C16H12O6/c17-13- 5-3-9(7-11(13)15(19)20)1- 2-10-4-6-14(18)12(8-10)16 (21)22/h1-8,17-18H,(H,19, 20)(H,21,22)/b2-1+; SEOGGUVUVSSDJX-OWOJBTEDSA-N |
c1cc(c(cc1C=Cc2ccc(c(c2)C(=O)O)O)C(=O)O) O; OC(=O)c1cc(ccc1O)C=Cc2ccc(O)c(c2)C(O) =O; OC(=O)c1cc(ccc1O)/C=C/c2ccc(O)c(c2)C (O)=O; c1cc(c(cc1/C=C/c2ccc(c(c2)C(=O)O) O)C(=O)O)O |
5-[(E)-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic acid |
| 44541 | VE3 ZINC000058306281 |
0 | C9 H15 N3 O S | InChI=1S/C9H15N3OS/c1-4-7 -8(14-11-10-7)9(13)12(5-2 )6-3/h4-6H2,1-3H3; ACXPFDFOYMLQNM-UHFFFAOYSA-N |
CCN(CC)C(=O)c1snnc1CC; CCc1c(snn1)C(=O)N (CC)CC; O=C(c1snnc1CC)N(CC)CC |
N,N,4-triethyl-1,2,3-thiadiazole-5-carboxamide |
| 44542 | VE4 | 1 | C19 H20 N3 O9 P | InChI=1S/C19H20N3O9P/c1-1 0-16(23)12(11(7-20-10)9-3 1-32(28,29)30)8-21-15(17( 24)25)6-19(27)13-4-2-3-5- 14(13)22-18(19)26/h2-5,7- 8,21,23,27H,6,9H2,1H3,(H, 22,26)(H,24,25)(H2,28,29, 30)/b21-8+/t19-/m1/s1; KVWUPOTUZSGNFK-JWWNMXMMSA-N |
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C( c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2 (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C( =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[ nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@]2(c 3ccccc3NC2=O)O)C(=O)O)[O-] |
4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate |
| 44543 | VE5 CHEMBL4878480 |
1 | C16 H18 N4 O2 | InChI=1S/C16H18N4O2/c1-17 -15(21)13-9-14(16(22)18-1 2-7-8-12)20(19-13)10-11-5 -3-2-4-6-11/h2-6,9,12H,7- 8,10H2,1H3,(H,17,21)(H,18 ,22); HSYFSGUXNLQCQP-UHFFFAOYSA-N |
CNC(=O)c1cc(n(n1)Cc2ccccc2)C(=O)NC3CC3; CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3 |
N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide; 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide |
| 44544 | VE6 | 2 | C16 H10 Br N O4 | InChI=1S/C16H10BrNO4/c17- 9-1-6-14-12(7-9)13(15(20) 16(21)22)8-18(14)10-2-4-1 1(19)5-3-10/h1-8,19H,(H,2 1,22); NEGBLGBTHUZBGM-UHFFFAOYSA-N |
c1cc(ccc1n2cc(c3c2ccc(c3)Br)C(=O)C(=O)O) O; Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)c cc23 |
2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid; 2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid |
| 44545 | VE7 CHEMBL4871128 |
2 | C24 H20 O5 | InChI=1S/C24H20O5/c1-27-1 8-9-6-15(7-10-18)24-21(14 -23(25)26)20-11-8-17(13-2 2(20)29-24)16-4-3-5-19(12 -16)28-2/h3-13H,14H2,1-2H 3,(H,25,26); TZSONHMMMFCHKL-UHFFFAOYSA-N |
COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc (OC)c4; c4c(c3c(c2c(cc(c1cc(ccc1)OC)cc2) o3)CC(O)=O)ccc(c4)OC; COc1ccc(cc1)c2c(c3 ccc(cc3o2)c4cccc(c4)OC)CC(=O)O |
[6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid |
| 44546 | VE8 | 1 | C10 H19 N6 O19 P5 | InChI=1S/C10H19N6O19P5/c1 1-10-13-7-5(8(18)14-10)12 -2-16(7)9-6(17)4(15-36(19 ,20)33-37(21,22)23)3(32-9 )1-31-39(27,28)35-40(29,3 0)34-38(24,25)26/h2-4,6,9 ,17H,1H2,(H,27,28)(H,29,3 0)(H2,15,19,20)(H2,21,22, 23)(H2,24,25,26)(H3,11,13 ,14,18)/t3-,4-,6-,9-/m1/s 1; IZNYESBVRGWINY-DXTOWSMRSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[ P](O)(=O)O[P](O)(O)=O)[C@H]3O; c1nc2c(n1 C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O )NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N; c1nc 2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O )(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)( O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1) [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O )(O)=O)[CH](N[P](O)(=O)O[P](O)(O)=O)[CH] 3O |
Non-hydrolasable alarmone analogue; ~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]-phosphonooxy-phosphonamidic acid |
| 44547 | VE9 | 4 | C24 H26 F N5 O4 | InChI=1S/C24H26FN5O4/c1-1 3(2)34-21-15(20(31)26-17- 5-4-6-29(22(17)32)18-8-16 (18)25)7-14-9-30(28-19(14 )27-21)24-10-23(3,11-24)3 3-12-24/h4-7,9,13,16,18H, 8,10-12H2,1-3H3,(H,26,31) /t16?,18-,23-,24-/m0/s1; YRZABOXBJPGNGN-JFHOTQKMSA-N |
CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C( =O)NC5=CC=CN(C5=O)C6CC6F; CC(C)Oc1nc2nn( cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C 56COC(C)(C5)C6; FC1CC1N1C=CC=C(NC(=O)c2c c3cn(nc3nc2OC(C)C)C23CC(C)(C2)OC3)C1=O; CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C( =O)NC5=CC=CN(C5=O)[C@H]6C[C@H]6F; CC(C)O c1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@H]4C[C@H ]4F)C3=O)C56COC(C)(C5)C6 |
N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| 44548 | VEA | 3 | C33 H31 Fe N4 O5 | InChI=1S/C33H32N4O5.Fe/c1 -7-20-19(6)32-37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(36-26) 42-32;/h7-8,13-15H,1-2,9- 12H2,3-6H3,(H3-,34,35,36, 37,38,39,40,41);/q;+6/p-1 /b24-13-,25-14-,26-13-,27 -14-,28-15-,29-15-;; OCHHJFVQYXRHAA-HPQJSUICSA-M |
Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C =C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4) C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C; O=C( O)CCC1=C(C2=[n+]4c1cc8c(c(c7C=C5C(=C(c6[ o+]c3C(\C=C)=C(C(=C2)n3[Fe+2]4([n+]56)n7 8)C)C)\C=C)C)CCC(=O)O)C; Cc1c2cc3[n+]4c( [o+]c5c(c(c6n5[Fe+2]47n2c(c1CCC(=O)O)cc8 [n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C )C; Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe@+2] 47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(= O)O)C)C)C=C)C(=C3C=C)C; Cc1c2C=C3C(=C(C) C4=[N+]3[Fe++]56n2c(C=C7C(=C(C)C(=[N+]57 )C=C8[N]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1 CCC(O)=O)C=C |
5-OXA-PROTOPORPHYRIN IX CONTAINING FE |
| 44549 | VEB CHEMBL4281997 |
1 | C7 H21 O26 P7 | InChI=1S/C7H21O26P7/c8-34 (9,10)1-35(11,12)28-2-3(2 9-36(13,14)15)5(31-38(19, 20)21)7(33-40(25,26)27)6( 32-39(22,23)24)4(2)30-37( 16,17)18/h2-7H,1H2,(H,11, 12)(H2,8,9,10)(H2,13,14,1 5)(H2,16,17,18)(H2,19,20, 21)(H2,22,23,24)(H2,25,26 ,27)/t2-,3-,4-,5+,6-,7-/m 0/s1; IZNCMXVIYGYGJI-GESKJZQWSA-N |
O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O) (O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)= O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O; O [P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P]( O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O )(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)( O)=O; C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1O P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O )O)OP(=O)(O)O; C(P(=O)(O)O)P(=O)(O)OC1[C @@H]([C@H](C([C@H]([C@H]1OP(=O)(O)O)OP(= O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid; PCP-InsP7 |
| 44550 | VEC ZINC000019967250 |
1 | C11 H13 N O4 | InChI=1S/C11H13NO4/c1-12( 7-10(14)16-2)11(15)8-4-3- 5-9(13)6-8/h3-6,13H,7H2,1 -2H3; SIYGHEABEISEBF-UHFFFAOYSA-N |
O=C(c1cc(O)ccc1)N(C)CC(=O)OC; COC(=O)CN( C)C(=O)c1cccc(O)c1; CN(CC(=O)OC)C(=O)c1c ccc(c1)O |
methyl N-(3-hydroxybenzoyl)-N-methylglycinate |
| 44551 | VED CHEMBL4875684 |
2 | C24 H18 O6 | InChI=1S/C24H18O6/c1-29-1 8-7-3-4-14(11-18)15-8-9-1 9-20(13-22(25)26)23(30-21 (19)12-15)16-5-2-6-17(10- 16)24(27)28/h2-12H,13H2,1 H3,(H,25,26)(H,27,28); OXXURMYRXBYXOG-UHFFFAOYSA-N |
COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cc cc(c4)C(=O)O; COc1cccc(c1)c2ccc3c(CC(O)= O)c(oc3c2)c4cccc(c4)C(O)=O; c4(cccc(c2c( CC(O)=O)c1ccc(cc1o2)c3cc(ccc3)OC)c4)C(O) =O |
3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid |
| 44552 | VEE | 3 | C15 H30 N4 O4 | InChI=1S/C15H30N4O4/c16-1 9-18-8-6-4-2-1-3-5-7-17-1 2-9-13(21)15(23)14(22)11( 12)10-20/h11-15,17,20-23H ,1-10H2/t11-,12-,13+,14+, 15+/m0/s1; GOBIPKNKUJPACR-VQJWOFKYSA-N |
C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O) O)CO)NCCCCCCCCN=[N+]=[N-]; C1C(C(C(C(C1O )O)O)CO)NCCCCCCCCN=[N+]=[N-]; OC[C@@H]1[ C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCC CN=[N+]=[N-]; OC[CH]1[CH](O)[CH](O)[CH]( O)C[CH]1NCCCCCCCCN=[N+]=[N-] |
(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; N-alkyl mannocyclophellitol aziridine |
| 44553 | VEF | 0 | C4 H9 N O4 | InChI=1S/C4H9NO4/c1-2(5)4 (8,9)3(6)7/h2,8-9H,5H2,1H 3,(H,6,7)/t2-/m0/s1; LHXALDSAESJJGU-REOHCLBHSA-N |
C[CH](N)C(O)(O)C(O)=O; C[C@H](N)C(O)(O)C (O)=O; CC(C(C(=O)O)(O)O)N; C[C@@H](C(C(= O)O)(O)O)N |
(3S)-3-azanyl-2,2-bis(oxidanyl)butanoic acid; (3S)-3-azanyl-2-oxidanylidene-butanoic acid (precursor); (3S)-3-amino-2-oxobutanoic acid (precursor); (2R,3S)-3-azanyl-2-oxidanyl-butanoic acid (reacted) |
| 44554 | VEG | 1 | C25 H33 N3 O4 | InChI=1S/C25H33N3O4/c1-6- 21(29)28(20-12-10-19(11-1 3-20)25(3,4)5)23(18-9-8-1 5-26-17-18)24(31)27-16-14 -22(30)32-7-2/h8-13,15,17 ,23H,6-7,14,16H2,1-5H3,(H ,27,31)/t23-/m1/s1; XNMCYXJNJDNZGB-HSZRJFAPSA-N |
CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn c2)C(=O)NCCC(=O)OCC; CCC(=O)N(c1ccc(cc1) C(C)(C)C)C(c2cccnc2)C(=O)NCCC(=O)OCC; CC OC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1) C(C)(C)C)c2cccnc2; CCOC(=O)CCNC(=O)[CH]( N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2; N (c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O) c2cnccc2)C(=O)CC |
ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate |
| 44555 | VEH CHEMBL5076518 |
1 | C29 H37 N7 O4 S2 | InChI=1S/C29H37N7O4S2/c1- 17-26(41-29(32-17)34-24-9 -6-8-22(33-24)27(37)31-12 -7-13-35(4)5)20-14-21-16- 36(18(2)19-10-11-19)28(38 )25(21)23(15-20)42(39,40) 30-3/h6,8-9,14-15,18-19,3 0H,7,10-13,16H2,1-5H3,(H, 31,37)(H,32,33,34)/t18-/m 0/s1; SMMGDTUHUMCVSB-SFHVURJKSA-N |
Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3c c4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)C(C)C5CC5 ; CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C (=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)n c4C; CN[S](=O)(=O)c1cc(cc2CN([C@@H](C)C3 CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN( C)C)nc4C; Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCC CN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4 )[C@@H](C)C5CC5 |
6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide |
| 44556 | VEI CHEMBL1095007 ZINC000096095534 |
2 | C42 H72 O13 | InChI=1S/C42H72O13/c1-21( 2)10-9-14-42(8,55-37-35(5 1)33(49)31(47)25(20-44)53 -37)22-11-16-41(7)29(22)2 3(45)18-27-39(5)15-13-28( 38(3,4)26(39)12-17-40(27, 41)6)54-36-34(50)32(48)30 (46)24(19-43)52-36/h10,22 -37,43-51H,9,11-20H2,1-8H 3/t22-,23+,24+,25+,26-,27 +,28-,29-,30+,31+,32-,33- ,34+,35+,36-,37-,39-,40+, 41+,42-/m0/s1; SWIROVJVGRGSPO-JBVRGBGGSA-N |
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C @@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@ H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@ H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@ H]([C@@H]([C@H](O6)CO)O)O)O)C; CC(C)=CCC [C](C)(O[CH]1O[CH](CO)[CH](O)[CH](O)[CH] 1O)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5( C)CC[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[C H]6O)C(C)(C)[CH]5CC[C]34C; CC(C)=CCC[C@] (C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[ C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[ C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO )[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5 CC[C@@]34C; CC(=CCCC(C)(C1CCC2(C1C(CC3C2 (CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O) O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C |
(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(2~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol; ginsenoside F2 |
| 44557 | VEJ | 1 | C24 H33 N3 O3 | InChI=1S/C24H33N3O3/c1-6- 21(28)27(20-12-10-19(11-1 3-20)24(2,3)4)22(18-9-7-1 4-25-17-18)23(29)26-15-8- 16-30-5/h7,9-14,17,22H,6, 8,15-16H2,1-5H3,(H,26,29) /t22-/m1/s1; BWBBQIUIWNQPIO-JOCHJYFZSA-N |
CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn c2)C(=O)NCCCOC; CCC(=O)N([CH](C(=O)NCCCO C)c1cccnc1)c2ccc(cc2)C(C)(C)C; CCC(=O)N( c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCO C; CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1) c2ccc(cc2)C(C)(C)C; N(CCCOC)C(=O)C(N(c1c cc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2 |
N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 44558 | VEK CHEMBL2207506 ZINC000095561272 |
1 | C19 H21 Br N8 O | InChI=1S/C19H21BrN8O/c1-1 2-7-13(25-29-12)10-27-3-5 -28(6-4-27)17-14(20)8-22- 19-16(17)23-18(24-19)15-9 -21-11-26(15)2/h7-9,11H,3 -6,10H2,1-2H3,(H,22,23,24 ); QWRJMSZUKHRINI-UHFFFAOYSA-N |
Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5 cc(C)on5)n2; Cc1cc(no1)CN2CCN(CC2)c3c(cn c4c3[nH]c(n4)c5cncn5C)Br; Brc3cnc2nc(c1c ncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5 |
6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine |
| 44559 | VEL ZINC000000160555 |
1 | C8 H8 F2 O2 | InChI=1S/C8H8F2O2/c9-8(10 )12-7-3-1-6(5-11)2-4-7/h1 -4,8,11H,5H2; HSIDWXYUJAUALR-UHFFFAOYSA-N |
c1cc(ccc1CO)OC(F)F; FC(F)Oc1ccc(cc1)CO; OCc1ccc(OC(F)F)cc1 |
[4-(difluoromethoxy)phenyl]methanol |
| 44560 | VEM | 1 | C23 H31 N3 O3 | InChI=1S/C23H31N3O3/c1-6- 20(27)26(19-11-9-18(10-12 -19)23(2,3)4)21(17-8-7-13 -24-16-17)22(28)25-14-15- 29-5/h7-13,16,21H,6,14-15 H2,1-5H3,(H,25,28)/t21-/m 1/s1; VGALAKWGAVFSCK-OAQYLSRUSA-N |
N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)( C)C)C(=O)CC; CCC(=O)N([C@@H](C(=O)NCCOC) c1cccnc1)c2ccc(cc2)C(C)(C)C; CCC(=O)N(c1 ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCC OC; CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccn c2)C(=O)NCCOC; CCC(=O)N([CH](C(=O)NCCOC) c1cccnc1)c2ccc(cc2)C(C)(C)C |
N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 44561 | VEN CHEMBL4558527 |
1 | C27 H29 N5 O4 S2 | InChI=1S/C27H29N5O4S2/c1- 15-25(37-27(28-15)30-21-6 -4-7-22(29-21)31-11-5-8-2 3(31)33)18-12-19-14-32(16 (2)17-9-10-17)26(34)24(19 )20(13-18)38(3,35)36/h4,6 -7,12-13,16-17H,5,8-11,14 H2,1-3H3,(H,28,29,30)/t16 -/m0/s1; XOMFDZJQLSPGGV-INIZCTEOSA-N |
C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(= O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C; Cc1 c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4 )S(=O)(=O)C)C(=O)N(C5)C(C)C6CC6; C[CH](C 1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc (Nc5cccc(n5)N6CCCC6=O)nc4C; Cc1c(sc(n1)N c2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O )C)C(=O)N(C5)[C@@H](C)C6CC6 |
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one; 141754136; 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one |
| 44562 | VEO CHEMBL23961 ZINC000000135687 |
1 | C10 H9 N O3 | InChI=1S/C10H9NO3/c1-14-7 -2-3-8-6(4-7)5-9(11-8)10( 12)13/h2-5,11H,1H3,(H,12, 13); YEBJVSLNUMZXRJ-UHFFFAOYSA-N |
COc1ccc2[nH]c(cc2c1)C(O)=O; COc1ccc2c(c1 )cc([nH]2)C(=O)O |
5-methoxy-1H-indole-2-carboxylic acid |
| 44563 | VEP | 1 | C25 H33 N3 O3 | InChI=1S/C25H33N3O3/c1-5- 22(29)28(21-10-8-19(9-11- 21)25(2,3)4)23(18-7-6-14- 26-17-18)24(30)27-20-12-1 5-31-16-13-20/h6-11,14,17 ,20,23H,5,12-13,15-16H2,1 -4H3,(H,27,30)/t23-/m1/s1; RRENCBKXJJGAMC-HSZRJFAPSA-N |
CCC(=O)N([CH](C(=O)NC1CCOCC1)c2cccnc2)c3 ccc(cc3)C(C)(C)C; CCC(=O)N(c1ccc(cc1)C(C )(C)C)[C@H](c2cccnc2)C(=O)NC3CCOCC3; CCC (=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3c cc(cc3)C(C)(C)C; CCC(=O)N(c1ccc(cc1)C(C) (C)C)C(c2cccnc2)C(=O)NC3CCOCC3; N(C1CCOC C1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C) C(=O)CC |
N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 44564 | VEQ CHEMBL5077792 |
1 | C28 H33 N5 O4 S2 | InChI=1S/C28H33N5O4S2/c1- 16-26(38-28(29-16)30-18(3 )34)21-12-22-15-33(17(2)2 0-8-9-20)27(35)25(22)24(1 3-21)39(36,37)31-23-10-6- 19(7-11-23)14-32(4)5/h6-7 ,10-13,17,20,31H,8-9,14-1 5H2,1-5H3,(H,29,30,34)/t1 7-/m0/s1; OMXQWLDNOXGCSM-KRWDZBQOSA-N |
C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O )Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C; C[ C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O )Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C; Cc 1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc 4ccc(cc4)CN(C)C)C(=O)N(C3)C(C)C5CC5; Cc1 c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4 ccc(cc4)CN(C)C)C(=O)N(C3)[C@@H](C)C5CC5 |
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide |
| 44565 | VER | 4 | C30 H27 Fe N4 O3 | InChI=1S/C30H28N4O3.Fe/c1 -7-20-18(6)29-34-27(20)14 -24-17(5)22(9-10-28(35)36 )26(32-24)12-19-11-15(3)2 3(31-19)13-25-16(4)21(8-2 )30(33-25)37-29;/h7-8,11- 14H,1-2,9-10H2,3-6H3,(H2- ,31,32,33,34,35,36);/q;+4 /p-1/b19-12-,23-13-,24-14 -,25-13-,26-12-,27-14-;; BSJYCJIPLWGQSG-DWJCAOJKSA-M |
Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c 1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(= C3C=C)C; CC1=CC2=[N@@+]3C1=Cc4n5c([O+]=C 6C(=C(C=C)C7=[N@+]6[Fe@]35[N@@]8C(=C7)C( =C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C; O=C(O)C CC1=C(C)C2=CC3=[N+]4C(=[O+]c5c(C=C)c(C)c 6C=C7[N+]8=C(C=C1N2[Fe]84n65)C=C7C)C(C)= C3C=C; CC1=CC2=[N+]3C1=Cc4n5c([O+]=C6C(= C(C=C)C7=[N+]6[Fe]35[N]8C(=C7)C(=C(CCC(O )=O)C8=C2)C)C)c(C=C)c4C |
IRON-OCTAETHYLPORPHYRIN; VERDOHEME |
| 44566 | VES CHEMBL22830 DB16858 ZINC000001690615 |
8 | C4 H9 N | InChI=1S/C4H9N/c1-2-4-5-3 -1/h5H,1-4H2; RWRDLPDLKQPQOW-UHFFFAOYSA-N |
C1CCNC1; N1CCCC1 | Pyrrolidine |
| 44567 | VET ZINC000098209523 |
0 | C10 H17 N2 O8 P | InChI=1S/C10H17N2O8P/c1-1 0(16)8(14)11-9(15)12(10)6 -2-5(7(13)3-6)4-20-21(17, 18)19/h5-7,13,16H,2-4H2,1 H3,(H,11,14,15)(H2,17,18, 19)/t5-,6-,7+,10-/m1/s1; JDPZWPHNVBGYQC-QGOVLLJGSA-N |
CC1(C(=O)NC(=O)N1C2CC(C(C2)O)COP(=O)(O)O )O; C[C@]1(O)N([C@H]2C[C@H](O)[C@@H](CO[ P](O)(O)=O)C2)C(=O)NC1=O; C[C@]1(C(=O)NC (=O)N1[C@@H]2C[C@@H]([C@H](C2)O)COP(=O)( O)O)O; C[C]1(O)N([CH]2C[CH](O)[CH](CO[P] (O)(O)=O)C2)C(=O)NC1=O |
[(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DIOXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE |
| 44568 | VEU | 2 | C24 H27 N5 O4 | InChI=1S/C24H27N5O4/c1-14 (2)33-20-16(19(30)25-17-5 -4-8-29(21(17)31)15-6-7-1 5)9-28-10-18(26-22(28)27- 20)24-11-23(3,12-24)32-13 -24/h4-5,8-10,14-15H,6-7, 11-13H2,1-3H3,(H,25,30)/t 23-,24-; JJZLDWBCAMPSMG-RQNOJGIXSA-N |
CC(C)Oc1c(cn2cc(nc2n1)C34CC(C3)(OC4)C)C( =O)NC5=CC=CN(C5=O)C6CC6; CC(C)Oc1nc2nc(c n2cc1C(=O)NC3=CC=CN(C4CC4)C3=O)C56COC(C) (C5)C6; O=C1N(C=CC=C1NC(=O)c1cn2cc(nc2nc 1OC(C)C)C12CC(C)(C1)OC2)C1CC1 |
~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide |
| 44569 | VEV | 1 | C21 H27 N3 O2 | InChI=1S/C21H27N3O2/c1-6- 18(25)24(17-11-9-16(10-12 -17)21(2,3)4)19(20(26)22- 5)15-8-7-13-23-14-15/h7-1 4,19H,6H2,1-5H3,(H,22,26) /t19-/m1/s1; ZEONMUILSPVEHQ-LJQANCHMSA-N |
CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn c2)C(=O)NC; CCC(=O)N([CH](C(=O)NC)c1cccn c1)c2ccc(cc2)C(C)(C)C; CCC(=O)N(c1ccc(cc 1)C(C)(C)C)C(c2cccnc2)C(=O)NC; CCC(=O)N( [C@@H](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C )C; N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C) (C)C)C(CC)=O |
N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 44570 | VEW CHEMBL5082486 |
1 | C26 H28 N4 O6 S3 | InChI=1S/C26H28N4O6S3/c1- 14-24(37-26(27-14)28-16(3 )31)18-10-19-13-30(15(2)1 7-8-9-17)25(32)23(19)22(1 1-18)39(35,36)29-20-6-5-7 -21(12-20)38(4,33)34/h5-7 ,10-12,15,17,29H,8-9,13H2 ,1-4H3,(H,27,28,31)/t15-/ m0/s1; CZHFAPKIYABWLB-HNNXBMFYSA-N |
Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O) Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)[C@@H](C )C5CC5; Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S (=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3) C(C)C5CC5; C[C@@H](C1CC1)N2Cc3cc(cc(c3C2 =O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5 sc(NC(C)=O)nc5C; C[CH](C1CC1)N2Cc3cc(cc( c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)= O)c5sc(NC(C)=O)nc5C |
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide |
| 44571 | VEX ZINC000000406977 |
1 | C10 H14 O4 | InChI=1S/C10H14O4/c1-12-8 -5-4-7(6-11)9(13-2)10(8)1 4-3/h4-5,11H,6H2,1-3H3; DGJVVEVPKPOLEV-UHFFFAOYSA-N |
COc1ccc(CO)c(OC)c1OC; COc1ccc(c(c1OC)OC) CO; COc1c(OC)c(ccc1OC)CO |
(2,3,4-trimethoxyphenyl)methanol |
| 44572 | VEY | 1 | C22 H29 N3 O2 | InChI=1S/C22H29N3O2/c1-6- 19(26)25(18-12-10-17(11-1 3-18)22(3,4)5)20(21(27)24 -7-2)16-9-8-14-23-15-16/h 8-15,20H,6-7H2,1-5H3,(H,2 4,27)/t20-/m1/s1; YWMXVWPDEYVMJP-HXUWFJFHSA-N |
CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C )C)c2cccnc2; CCC(=O)N(c1ccc(cc1)C(C)(C)C )[C@H](c2cccnc2)C(=O)NCC; CCC(=O)N(c1ccc (cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCC; N(c1c cc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NC C)=O; CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C (C)(C)C)c2cccnc2 |
N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 44573 | VF0 | 1 | C20 H38 N O9 P | InChI=1S/C20H38NO9P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -19(23)28-14-17(22)15-29- 31(26,27)30-16-18(21)20(2 4)25/h5-6,17-18,22H,2-4,7 -16,21H2,1H3,(H,24,25)(H, 26,27)/t17-,18-/m1/s1; NPKANCOBLRPFQN-QZTJIDSGSA-N |
CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[ C@H](C(=O)O)N)O; CCCCC=CCCCCCCCC(=O)OC[C H](O)CO[P](O)(=O)OC[CH](N)C(O)=O; CCCC\C =C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC [C@@H](N)C(O)=O; CCCCC=CCCCCCCCC(=O)OCC( COP(=O)(O)OCC(C(=O)O)N)O |
(2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid |
| 44574 | VF1 | 2 | C28 H32 N2 O2 | InChI=1S/C28H32N2O2/c1-25 -17-26-11-12-28(25,32-3)2 4(29-23(25)18-7-5-4-6-8-1 8)27(26)13-14-30(2)22(26) 15-19-9-10-20(31)16-21(19 )27/h4-12,16,22-24,29,31H ,13-15,17H2,1-3H3/t22-,23 -,24+,25+,26-,27+,28+/m1/ s1; RGJHUVJQGAAZLK-GKTFKBBASA-N |
CO[C]12C=C[C]34C[C]1(C)[CH](N[CH]2[C]35C CN(C)[CH]4Cc6ccc(O)cc56)c7ccccc7; C[C@@] 12C[C@@]34C=C[C@@]1([C@H]([C@@]35CCN([C@ @H]4Cc6c5cc(cc6)O)C)N[C@@H]2c7ccccc7)OC; C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C 5(C6)C)c7ccccc7)OC; CC12CC34C=CC1(C(C35C CN(C4Cc6c5cc(cc6)O)C)NC2c7ccccc7)OC; CO[ C@]12C=C[C@]34C[C@@]1(C)[C@H](N[C@H]2[C@ @]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7 |
(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol; BU72 |
| 44575 | VF2 | 3 | C22 H30 Cl N2 | InChI=1S/C22H30ClN2/c1-24 (2)22-12-10-20(11-13-22)8 -9-21-14-18-25(19-15-21)1 7-7-5-3-4-6-16-23/h8-15,1 8-19H,3-7,16-17H2,1-2H3/q +1; WTHMXSWCQZGWBE-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)/C=C/c2cc[n+](cc2)CCCCCCC Cl; CN(C)c1ccc(cc1)C=Cc2cc[n+](cc2)CCCCC CCCl; CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)c c2)cc1; CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCC Cl)cc2)cc1 |
4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline |
| 44576 | VF3 ZINC000002494253 |
1 | C8 H11 N O3 S2 | InChI=1S/C8H11NO3S2/c10-1 4(11,8-2-1-7-13-8)9-3-5-1 2-6-4-9/h1-2,7H,3-6H2; KUWMYLJUWYMTMY-UHFFFAOYSA-N |
c1cc(sc1)S(=O)(=O)N2CCOCC2; O=[S](=O)(N1 CCOCC1)c2sccc2; O=S(=O)(N1CCOCC1)c1cccs1 |
4-(thiophene-2-sulfonyl)morpholine |
| 44577 | VF4 ZINC000003861086 |
0 | C7 H14 O | InChI=1S/C7H14O/c1-6-3-2- 4-7(8)5-6/h6-8H,2-5H2,1H3 /t6-,7+/m0/s1; HTSABYAWKQAHBT-NKWVEPMBSA-N |
C[C@@H]1CCC[C@H](C1)O; C1(CCCC(C1)C)O; C C1CCCC(C1)O; C[C@H]1CCC[C@@H](O)C1; C[CH ]1CCC[CH](O)C1 |
(1R,3S)-3-methylcyclohexan-1-ol |
| 44578 | VF5 | 1 | C10 H15 N5 O16 P4 | InChI=1S/C10H15N5O16P4/c1 1-10-13-7-4(8(16)14-10)12 -2-15(7)9-6-5(28-34(22,23 )29-6)3(27-9)1-26-33(20,2 1)31-35(24,25)30-32(17,18 )19/h2-3,5-6,9H,1H2,(H,20 ,21)(H,22,23)(H,24,25)(H2 ,17,18,19)(H3,11,13,14,16 )/t3-,5-,6-,9-/m1/s1; RSYPFLCCTRWIKG-UUOKFMHZSA-N |
c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP (=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3 O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O) =O)[C@H]4O[P](O)(=O)O[C@@H]34; c1nc2c(n1 C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O )OP(=O)(O4)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C (=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34 |
[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 44579 | VF6 | 2 | C17 H21 N5 O | InChI=1S/C17H21N5O/c1-10( 23)20-13-7-5-12(6-8-13)15 -14(9-4-11-2-3-11)16(18)2 2-17(19)21-15/h5-8,11H,2- 4,9H2,1H3,(H,20,23)(H4,18 ,19,21,22); SCRAMBGYZMQUJK-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3; CC(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)CCC3CC3 |
~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide |
| 44580 | VF8 CHEMBL4446378 DB17166 |
1 | C33 H41 Cl N2 O5 S | InChI=1S/C33H41ClN2O5S/c1 -21-6-4-8-30(40-3)27-12-9 -25(27)18-36-19-33(15-5-7 -23-16-26(34)11-13-28(23) 33)20-41-31-14-10-24(17-2 9(31)36)32(37)35-42(38,39 )22(21)2/h4,8,10-11,13-14 ,16-17,21-22,25,27,30H,5- 7,9,12,15,18-20H2,1-3H3,( H,35,37)/b8-4+/t21-,22+,2 5-,27+,30-,33-/m0/s1; JQNINBDKGLWYMU-GEAQBIRJSA-N |
CC1CC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)C Oc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC; CO[C@ H]1\C=C\C[C@H](C)[C@@H](C)[S](=O)(=O)NC( =O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)C[N@@] (C[C@@H]6CC[C@@H]16)c3c2; C[C@H]1C/C=C/[ C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc 5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O )[C@@H]1C)OC; CO[CH]1C=CC[CH](C)[CH](C)[ S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl) ccc45)C[N](C[CH]6CC[CH]16)c3c2 |
(3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one |
| 44581 | VF9 | 1 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-10( 14)13-8-4-2-3-6-11(13)12- 7-5-9-15-12/h5,7,9,11H,2- 4,6,8H2,1H3/t11-/m0/s1; QOYGJLCZJYYQLA-NSHDSACASA-N |
CC(=O)N1CCCCCC1c2ccco2; CC(=O)N1CCCCCC1c 1ccco1; CC(=O)N1CCCCC[C@H]1c2ccco2; CC(= O)N1CCCCC[CH]1c2occc2; CC(=O)N1CCCCC[C@H ]1c2occc2 |
1-[(2S)-2-(furan-2-yl)azepan-1-yl]ethan-1-one |
| 44582 | VFA CHEMBL4797055 |
8 | C21 H18 N2 O3 | InChI=1S/C21H18N2O3/c1-25 -17-4-2-3-14(9-17)11-23-2 1(24)15-5-6-19-18-7-8-22- 12-16(18)13-26-20(19)10-1 5/h2-10,12H,11,13H2,1H3,( H,23,24); SIKMVWPMDNIKAY-UHFFFAOYSA-N |
COc1cccc(c1)CNC(=O)c2ccc-3c(c2)OCc4c3ccn c4; COc1cccc(CNC(=O)c2ccc3c(OCc4cnccc34) c2)c1; c1c(cccc1OC)CNC(c4ccc3c2ccncc2COc 3c4)=O |
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide |
| 44583 | VFB ZINC000103559670 |
1 | C8 H7 N4 | InChI=1S/C8H6N4/c1-2-4-7- 6(3-1)11-8-9-5-10-12(7)8/ h1-5H,(H,9,10,11)/p+1; UHMYOSZMUIJCFW-UHFFFAOYSA-O |
c1ccc2c(c1)[nH]c3[n+]2nc[nH]3; [nH]1cn[n +]2c1[nH]c3ccccc23; n3[n+]2c1ccccc1nc2nc 3 |
3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium |
| 44584 | VFC CHEMBL2376147 ZINC000095920563 |
4 | C22 H19 F N8 O2 | InChI=1S/C22H19FN8O2/c1-1 1(22(33)31-9-12(6-24)10-3 1)27-21(32)15-7-25-20-19( 15)28-16(8-26-20)18-14-4- 3-13(23)5-17(14)30(2)29-1 8/h3-5,7-8,11-12H,9-10H2, 1-2H3,(H,25,26)(H,27,32)/ t11-/m1/s1; AGTYRXOJPORGGM-LLVKDONJSA-N |
CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc( cn3)c4c5ccc(cc5n(n4)C)F; C[CH](NC(=O)c1c [nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O) N5C[CH](C5)C#N; N#CC5CN(C(=O)C(NC(=O)c2c nc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5; C[ C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4c c(F)ccc34)C(=O)N5C[C@H](C5)C#N; C[C@H](C (=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3) c4c5ccc(cc5n(n4)C)F |
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
| 44585 | VFD CHEMBL34124 DB16266 ZINC000001483494 |
2 | C32 H29 N O5 | InChI=1S/C32H29NO5/c1-37- 28-18-17-25-20-33(31(34)2 9(23-13-7-3-8-14-23)24-15 -9-4-10-16-24)27(32(35)36 )19-26(25)30(28)38-21-22- 11-5-2-6-12-22/h2-18,27,2 9H,19-21H2,1H3,(H,35,36)/ t27-/m0/s1; GHBCIXGRCZIPNQ-MHZLTWQESA-N |
COc1ccc2c(c1OCc3ccccc3)C[C@H](N(C2)C(=O) C(c4ccccc4)c5ccccc5)C(=O)O; COc1ccc2CN([ CH](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4cccc c4)c5ccccc5; N3(C(=O)C(c1ccccc1)c2ccccc2 )Cc4c(CC3C(O)=O)c(c(cc4)OC)OCc5ccccc5; C Oc1ccc2c(c1OCc3ccccc3)CC(N(C2)C(=O)C(c4c cccc4)c5ccccc5)C(=O)O; COc1ccc2CN([C@@H] (Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4) c5ccccc5 |
Olodanrigan; EMA401; (3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| 44586 | VFE CHEMBL4871671 |
62 | C20 H20 Cl N5 O2 S | InChI=1S/C20H20ClN5O2S/c1 -22-19(27)11-25(20(28)12- 29-18-5-3-2-4-17(18)21)10 -15-6-8-16(9-7-15)26-14-2 3-13-24-26/h2-9,13-14H,10 -12H2,1H3,(H,22,27); NVGPCILMXWWONB-UHFFFAOYSA-N |
CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3cc ccc3Cl |
2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide |
| 44587 | VFF | 2 | C17 H16 N4 O2 | InChI=1S/C17H16N4O2/c1-23 -16(22)12-7-5-11(6-8-12)1 4-13(9-4-10-2-3-10)15(18) 21-17(19)20-14/h5-8,10H,2 -3H2,1H3,(H4,18,19,20,21); VQXXOXYFIZOZAI-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC 3; COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3C C3 |
methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate |
| 44588 | VFG CHEMBL1288786 ZINC000004217364 |
2 | C5 H8 N4 O3 S2 | InChI=1S/C5H8N4O3S2/c1-2- 3(10)7-4-8-9-5(13-4)14(6, 11)12/h2H2,1H3,(H2,6,11,1 2)(H,7,8,10); PCBBBQKRWNGNDW-UHFFFAOYSA-N |
CCC(=O)Nc1nnc(s1)S(=O)(=O)N; CCC(=O)Nc1n nc(S(N)(=O)=O)s1; CCC(=O)Nc1sc(nn1)[S](N )(=O)=O |
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide |
| 44589 | VFH CHEMBL1256109 ZINC000018284312 |
10 | C10 H9 N O | InChI=1S/C10H9NO/c1-7-6-1 0(12)8-4-2-3-5-9(8)11-7/h 2-6H,1H3,(H,11,12); NWINIEGDLHHNLH-UHFFFAOYSA-N |
CC1=CC(=O)c2ccccc2N1 | 2-methyl-quinolin-4(1H)-one |
| 44590 | VFI CHEMBL5564703 |
1 | C25 H24 N4 O2 | InChI=1S/C25H24N4O2/c1-14 -24(16(3)31-28-14)20-11-2 1-19(12-23(20)30-5)25-22( 13-26-21)27-17(4)29(25)15 (2)18-9-7-6-8-10-18/h6-13 ,15H,1-5H3/t15-/m1/s1; LJVBCQJBIHMYGJ-OAHLLOKOSA-N |
COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH]( C)c5ccccc5)c24; Cc1c(c(on1)C)c2cc3c(cc2O C)c4c(cn3)nc(n4C(C)c5ccccc5)C; COc1cc2c( cc1c3c(C)onc3C)ncc4nc(C)n([C@H](C)c5cccc c5)c24 |
4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole |
| 44591 | VFJ CHEMBL1288787 ZINC000032150186 |
4 | C6 H10 N4 O3 S2 | InChI=1S/C6H10N4O3S2/c1-2 -3-4(11)8-5-9-10-6(14-5)1 5(7,12)13/h2-3H2,1H3,(H2, 7,12,13)(H,8,9,11); HZIYHIRJHYIRQO-UHFFFAOYSA-N |
CCCC(=O)Nc1nnc(s1)S(=O)(=O)N; CCCC(=O)Nc 1sc(nn1)[S](N)(=O)=O; C(C)CC(=O)Nc1nnc(S (N)(=O)=O)s1 |
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide |
| 44592 | VFL ZINC000002685827 |
1 | C11 H17 N O2 | InChI=1S/C11H17NO2/c1-8-3 -4-11(9(2)5-8)14-7-10(13) 6-12/h3-5,10,13H,6-7,12H2 ,1-2H3/t10-/m1/s1; MUMARLPGCDVFQA-SNVBAGLBSA-N |
NCC(O)COc1ccc(C)cc1C; Cc1ccc(c(c1)C)OCC( CN)O; Cc1ccc(OC[CH](O)CN)c(C)c1; Cc1ccc( OC[C@H](O)CN)c(C)c1; Cc1ccc(c(c1)C)OC[C@ @H](CN)O |
(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol |
| 44593 | VFM CHEMBL1288807 ZINC000064573294 |
3 | C6 H10 N4 O3 S2 | InChI=1S/C6H10N4O3S2/c1-3 (2)4(11)8-5-9-10-6(14-5)1 5(7,12)13/h3H,1-2H3,(H2,7 ,12,13)(H,8,9,11); DVZGQBMHOJKRPI-UHFFFAOYSA-N |
CC(C)C(=O)Nc1sc(nn1)[S](N)(=O)=O; CC(C)C (=O)Nc1nnc(S(N)(=O)=O)s1; CC(C)C(=O)Nc1n nc(s1)S(=O)(=O)N |
2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide |
| 44594 | VFN CHEMBL4866948 |
66 | C19 H16 Cl N5 O2 S | InChI=1S/C19H16ClN5O2S/c2 0-15-3-1-2-4-16(15)28-12- 18(26)25(11-17-23-24-19(2 2)27-17)10-14-7-5-13(9-21 )6-8-14/h1-8H,10-12H2,(H2 ,22,24); DDHNQWBEECYOFY-UHFFFAOYSA-N |
Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3C l)nn1; c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C# N)Cc3nnc(o3)N)Cl |
~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide |
| 44595 | VFO | 4 | C29 H36 F2 N4 O4 S | InChI=1S/C29H36F2N4O4S/c1 -15-23(40-14-32-15)19-10- 16-6-5-7-21(18(16)12-20(1 9)30)33-25(37)22-11-17(36 )13-35(22)26(38)24(28(2,3 )4)34-27(39)29(31)8-9-29/ h10,12,14,17,21-22,24,36H ,5-9,11,13H2,1-4H3,(H,33, 37)(H,34,39)/t17-,21+,22+ ,24-/m1/s1; HWXXTNVUYSSVNI-IBTIQNRDSA-N |
Cc1ncsc1c2cc3CCC[C@H](NC(=O)[C@@H]4C[C@@ H](O)CN4C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)( C)C)c3cc2F; Cc1c(scn1)c2cc3c(cc2F)[C@H]( CCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C (C)(C)C)NC(=O)C5(CC5)F)O; Cc1c(scn1)c2cc 3c(cc2F)C(CCC3)NC(=O)C4CC(CN4C(=O)C(C(C) (C)C)NC(=O)C5(CC5)F)O; Cc1ncsc1c2cc3CCC[ CH](NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](NC(= O)C5(F)CC5)C(C)(C)C)c3cc2F |
(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 44596 | VFP CHEMBL4453318 |
1 | C20 H17 N3 O4 | InChI=1S/C20H17N3O4/c1-11 -10-13(27-19-15-7-9-26-16 (15)6-8-21-19)4-5-14(11)1 7-12(2)18(24)22-20(25)23( 17)3/h4-10H,1-3H3,(H,22,2 4,25); CKMFOKUQUOYIOR-UHFFFAOYSA-N |
CN1C(=O)NC(=O)C(=C1c2ccc(Oc3nccc4occc34) cc2C)C; Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C) Oc3c4ccoc4ccn3; c21occc1c(ncc2)Oc3ccc(c( c3)C)C4=C(C(NC(N4C)=O)=O)C |
6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione |
| 44597 | VFR ZINC000003886456 |
1 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c11-9 (13-15)6-10(14)12-7-8-4-2 -1-3-5-8/h1-5,15H,6-7H2,( H2,11,13)(H,12,14); QOJRMUCEMSJURY-UHFFFAOYSA-N |
[H]/N=C(\CC(=O)NCc1ccccc1)/NO; N=C(NO)CC (=O)NCc1ccccc1; ONC(=N)CC(=O)NCc1ccccc1; c1ccc(cc1)CNC(=O)CC(=N)NO |
(3E)-N-benzyl-3-(hydroxyamino)-3-iminopropanamide |
| 44598 | VFS CHEMBL3955445 |
9 | C19 H19 N3 O3 | InChI=1S/C19H19N3O3/c1-25 -18-9-14(7-8-16(18)15-10- 20-21-11-15)19(24)22-17(1 2-23)13-5-3-2-4-6-13/h2-1 1,17,23H,12H2,1H3,(H,20,2 1)(H,22,24)/t17-/m1/s1; CXWOMMUYWIPPCD-QGZVFWFLSA-N |
c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3) OC; COc1cc(ccc1c2c[nH]nc2)C(=O)N[CH](CO) c3ccccc3; COc1cc(ccc1c2c[nH]nc2)C(=O)N[C @H](CO)c3ccccc3; COc1cc(ccc1c2c[nH]nc2)C (=O)NC(CO)c3ccccc3 |
N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide |
| 44599 | VFT CHEMBL4850476 |
60 | C20 H17 Cl N4 O S | InChI=1S/C20H17ClN4OS/c21 -18-3-1-2-4-19(18)27-13-2 0(26)25(12-17-10-23-14-24 -17)11-16-7-5-15(9-22)6-8 -16/h1-8,10,14H,11-13H2,( H,23,24); LSTBXSJHAMGXJT-UHFFFAOYSA-N |
c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[ nH]cn3)Cl; Clc1ccccc1SCC(=O)N(Cc2ccc(cc2 )C#N)Cc3c[nH]cn3 |
2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide |
| 44600 | VFU | 2 | C16 H15 F3 N4 | InChI=1S/C16H15F3N4/c17-1 6(18,19)11-6-4-10(5-7-11) 13-12(8-3-9-1-2-9)14(20)2 3-15(21)22-13/h3-9H,1-2H2 ,(H4,20,21,22,23)/b8-3+; QIZPHSHTHHLIDL-FPYGCLRLSA-N |
c1cc(ccc1c2c(c(nc(n2)N)N)/C=C/C3CC3)C(F) (F)F; c1cc(ccc1c2c(c(nc(n2)N)N)C=CC3CC3) C(F)(F)F; Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc( cc3)C(F)(F)F; Nc1nc(N)c(/C=C/C2CC2)c(n1) c3ccc(cc3)C(F)(F)F |
5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |