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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 21601 | G61 CHEMBL3581673 ZINC000263620235 |
2 | C34 H46 N2 O8 S | InChI=1S/C34H46N2O8S/c1-2 3(2)21-36(45(39,40)30-14- 12-27(41-6)13-15-30)22-32 (37)31(35-33(38)44-34(3,4 )5)17-24-10-9-11-25(16-24 )26-18-28(42-7)20-29(19-2 6)43-8/h9-16,18-20,23,31- 32,37H,17,21-22H2,1-8H3,( H,35,38)/t31-,32+/m0/s1; AHYAGCXJMLLYGM-AJQTZOPKSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)O C(C)(C)C; O(C)c1ccc(cc1)S(=O)(=O)N(CC(C( Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)( C)C)O)CC(C)C; CC(C)CN(CC(C(Cc1cccc(c1)c2 cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(= O)c3ccc(cc3)OC; COc1ccc(cc1)[S](=O)(=O)N (CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc( OC)cc(OC)c3)NC(=O)OC(C)(C)C; CC(C)CN(C[C @H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC (=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC |
tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| 21602 | G62 | 1 | C17 H17 N O2 | InChI=1S/C17H17NO2/c19-14 -4-1-3-12(9-14)15-5-2-6-1 6(18-15)17-7-8-20-11-13(1 7)10-17/h1-6,9,13,19H,7-8 ,10-11H2/t13-,17+/m1/s1; LKFXAVVNPRARMY-DYVFJYSZSA-N |
Oc1cccc(c1)c2cccc(n2)[C]34CCOC[CH]3C4; c 1cc(cc(c1)O)c2cccc(n2)[C@]34CCOC[C@H]3C4 ; c1cc(cc(c1)O)c2cccc(n2)C34CCOCC3C4; Oc 1cccc(c1)c2cccc(n2)[C@]34CCOC[C@H]3C4 |
3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol |
| 21603 | G63 | 1 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c7-3-1 -8-4(2-9)6(11)5(3)10/h3-6 ,8-11H,1-2,7H2/t3-,4-,5-, 6-/m1/s1; GFTGLZPGRKFGDU-KVTDHHQDSA-N |
N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O; C1 [C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)N; N[ CH]1CN[CH](CO)[CH](O)[CH]1O; C1C(C(C(C(N 1)CO)O)O)N |
mannose-alpha-1,3-2-aminodeoxymannojirimycin |
| 21604 | G64 CHEMBL3627880 ZINC000068203929 |
2 | C37 H46 N4 O7 S | InChI=1S/C37H46N4O7S/c1-2 4(2)21-41(49(45,46)32-15- 13-31(47-7)14-16-32)23-35 (42)33(19-28-11-9-8-10-12 -28)39-36(43)29-17-25(3)1 8-30(20-29)37(44)40(6)22- 34-26(4)48-27(5)38-34/h8- 18,20,24,33,35,42H,19,21- 23H2,1-7H3,(H,39,43)/t33- ,35+/m0/s1; VYTQZAGDUBREEP-QWOOXDRHSA-N |
Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O )NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc (cc4)OC)O; c4(ccc(S(=O)(N(CC(O)C(NC(=O)c 1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccc cc3)CC(C)C)=O)cc4)OC; COc1ccc(cc1)[S](=O )(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC( =O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C; C c1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O) N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O) (=O)c4ccc(cc4)OC)O; COc1ccc(cc1)[S](=O)( =O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC (=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C |
N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide |
| 21605 | G65 CHEMBL1908391 DB11526 ZINC000034177219 |
3 | C28 H30 N6 O S | InChI=1S/C28H30N6OS/c1-20 -5-10-24(16-25(20)31-28-3 2-26(19-36-28)23-4-3-11-2 9-17-23)30-27(35)22-8-6-2 1(7-9-22)18-34-14-12-33(2 )13-15-34/h3-11,16-17,19H ,12-15,18H2,1-2H3,(H,30,3 5)(H,31,32); WJEOLQLKVOPQFV-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc (cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc2 )C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3 |
Masitinib |
| 21606 | G67 CHEMBL4213970 |
1 | C37 H41 N9 O3 S | InChI=1S/C37H41N9O3S/c1-2 4(2)49-32-12-9-28(20-38-3 2)34-30-19-29(10-11-31(30 )41-42-34)40-36(48)37(50- 4)15-18-45(22-37)21-33(47 )46-16-13-26(14-17-46)25- 5-7-27(8-6-25)35-39-23-44 (3)43-35/h5-13,19-20,23-2 4H,14-18,21-22H2,1-4H3,(H ,40,48)(H,41,42)/t37-/m0/ s1; KPQQGHGDBBJGFA-QNGWXLTQSA-N |
O=C(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4C C(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7 )OC(C)C; CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH] n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5) c6ccc(cc6)c7ncn(n7)C)SC; CC(C)Oc1ccc(cn1 )c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O )N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC; CS[ C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn (C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C )nc7)c6c5; CS[C@]1(CCN(CC(=O)N2CCC(=CC2) c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH] nc(c7ccc(OC(C)C)nc7)c6c5 |
(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide |
| 21607 | G68 | 1 | C16 H17 N O2 | InChI=1S/C16H17NO2/c18-14 -4-1-3-13(11-14)16-6-2-5- 15(17-16)12-7-9-19-10-8-1 2/h1-6,11-12,18H,7-10H2; JWOOVEVAKYLUGG-UHFFFAOYSA-N |
Oc1cccc(c1)c2cccc(n2)C3CCOCC3; c1cc(cc(c 1)O)c2cccc(n2)C3CCOCC3 |
3-[6-(oxan-4-yl)pyridin-2-yl]phenol |
| 21608 | G69 CHEMBL1232932 ZINC000058638905 |
1 | C18 H22 F3 N3 O3 S | InChI=1S/C18H22F3N3O3S/c1 -11(2)28(26,27)23-16-6-13 -4-3-12(5-14(13)7-16)8-24 -9-15(10-25)17(22-24)18(1 9,20)21/h3-5,9,11,16,23,2 5H,6-8,10H2,1-2H3/t16-/m0 /s1; QMPOXUWXLXEAHD-INIZCTEOSA-N |
CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cn3cc( c(n3)C(F)(F)F)CO; O=S(=O)(NC3Cc1c(cc(cc1 )Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C; CC(C)S (=O)(=O)NC1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)( F)F)CO; CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn 3cc(CO)c(n3)C(F)(F)F)cc2C1; CC(C)[S](=O) (=O)N[CH]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F) cc2C1 |
N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de; (S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamid e |
| 21609 | G6A CHEMBL522579 DB07811 ZINC000033969098 |
1 | C21 H21 N3 O2 | InChI=1S/C21H21N3O2/c1-12 -4-5-15(20(25)22-17-7-8-1 7)11-19(12)18-9-6-16(10-1 3(18)2)21-24-23-14(3)26-2 1/h4-6,9-11,17H,7-8H2,1-3 H3,(H,22,25); UBVTVSINEVHYSY-UHFFFAOYSA-N |
O=C(NC1CC1)c2cc(c(cc2)C)c4c(cc(c3nnc(o3) C)cc4)C; Cc1ccc(cc1c2ccc(cc2C)c3nnc(o3)C )C(=O)NC4CC4; Cc1oc(nn1)c2ccc(c(C)c2)c3c c(ccc3C)C(=O)NC4CC4 |
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide |
| 21610 | G6B CHEMBL4635290 |
1 | C14 H16 N4 O2 S | InChI=1S/C14H16N4O2S/c1-7 (15)13(20)18-14-17-11(8(2 )19)12(21-14)9-4-3-5-10(1 6)6-9/h3-7H,15-16H2,1-2H3 ,(H,17,18,20)/t7-/m1/s1; NZFSZJLKZIHQBY-SSDOTTSWSA-N |
C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)N)C(=O) C)N; C[CH](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1 )C(C)=O; C[C@@H](N)C(=O)Nc1sc(c2cccc(N)c 2)c(n1)C(C)=O; CC(C(=O)Nc1nc(c(s1)c2cccc (c2)N)C(=O)C)N |
(2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide |
| 21611 | G6C ZINC000013527001 |
4 | C5 H5 N O2 | InChI=1S/C5H5NO2/c7-4-1-2 -5(8)6-3-4/h1-3,7H,(H,6,8 ); CHGPEDOMXOLANF-UHFFFAOYSA-N |
C1=CC(=O)NC=C1O; OC1=CNC(=O)C=C1 | 5-oxidanyl-1H-pyridin-2-one |
| 21612 | G6D DB03773 ZINC000002042980 |
21 | C6 H12 O5 | InChI=1S/C6H12O5/c1-2-3(7 )4(8)5(9)6(10)11-2/h2-10H ,1H3/t2-,3-,4+,5-,6+/m1/s 1; SHZGCJCMOBCMKK-DVKNGEFBSA-N |
C1(C(O)C(O)C(O)C(O1)C)O; CC1C(C(C(C(O1)O )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H] (O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O )[CH]1O; C[C@H]1O[C@H](O)[C@H](O)[C@@H]( O)[C@@H]1O |
alpha-D-quinovopyranose; alpha-D-quinovose; 6-deoxy-alpha-D-glucopyranose; D-quinovose; quinovose; 6-DEOXY-ALPHA-D-GLUCOSE |
| 21613 | G6E CHEMBL4640214 |
3 | C13 H15 N5 O2 S | InChI=1S/C13H15N5O2S/c1-6 (14)12(20)18-13-17-10(7(2 )19)11(21-13)8-3-9(15)5-1 6-4-8/h3-6H,14-15H2,1-2H3 ,(H,17,18,20)/t6-/m1/s1; DVUMUHRRODTQIU-ZCFIWIBFSA-N |
C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C) =O; CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O) C)N; C[C@H](C(=O)Nc1nc(c(s1)c2cc(cnc2)N) C(=O)C)N; C[C@@H](N)C(=O)Nc1sc(c2cncc(N) c2)c(n1)C(C)=O |
(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide |
| 21614 | G6F | 5 | C26 H25 F N4 O3 | InChI=1S/C26H25FN4O3/c1-1 4(2)26(21(13-28)24(29)34- 25-23(26)15(3)30-31-25)19 -10-18(11-20(27)12-19)17- 6-4-5-16(9-17)7-8-22(32)3 3/h4-6,9-12,14H,7-8,29H2, 1-3H3,(H,30,31)(H,32,33)/ t26-/m0/s1; MGFALDRJNSGSKD-SANMLTNESA-N |
CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c 3)C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C)[C@]1 (c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N) Oc4n[nH]c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C ([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O) C(C)C)C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc (cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N |
3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid |
| 21615 | G6G CHEMBL1214254 ZINC000039260281 |
2 | C35 H37 N9 O2 | InChI=1S/C35H37N9O2/c1-24 -6-11-28(39-34(45)26-9-7- 25(8-10-26)22-44-19-17-43 (2)18-20-44)21-31(24)41-3 2-30(5-4-16-36-32)33-37-2 3-38-35(42-33)40-27-12-14 -29(46-3)15-13-27/h4-16,2 1,23H,17-20,22H2,1-3H3,(H ,36,41)(H,39,45)(H,37,38, 40,42); GYWHBDTXHKFFLF-UHFFFAOYSA-N |
COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c 5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1; O=C(Nc4 ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c 4)C)c5ccc(cc5)CN6CCN(CC6)C; Cc1ccc(cc1Nc 2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c 5ccc(cc5)CN6CCN(CC6)C |
N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| 21616 | G6H ZINC000039260228 |
1 | C32 H28 F3 N7 O4 | InChI=1S/C32H28F3N7O4/c1- 18-10-11-21(39-30(43)19-7 -5-8-20(13-19)32(33,34)35 )14-24(18)41-28-23(9-6-12 -36-28)29-37-17-38-31(42- 29)40-22-15-25(44-2)27(46 -4)26(16-22)45-3/h5-17H,1 -4H3,(H,36,41)(H,39,43)(H ,37,38,40,42); SNOVXGXKOHJZJH-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5 ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4; C c1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c( c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F; CO c1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cc cc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC |
N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide |
| 21617 | G6I ZINC000044459879 |
2 | C30 H24 F3 N7 O2 | InChI=1S/C30H24F3N7O2/c1- 18-8-9-22(37-28(41)19-5-3 -6-20(15-19)30(31,32)33)1 6-25(18)39-26-24(7-4-14-3 4-26)27-35-17-36-29(40-27 )38-21-10-12-23(42-2)13-1 1-21/h3-17H,1-2H3,(H,34,3 9)(H,37,41)(H,35,36,38,40 ); FLZNVZVIUIDCOF-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc 4)OC)NC(=O)c5cccc(c5)C(F)(F)F; COc1ccc(N c2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5) C(F)(F)F)ccc4C)cc1; FC(F)(F)c1cccc(c1)C( =O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4c cc(OC)cc4 |
N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide |
| 21618 | G6J | 2 | C19 H23 F2 N5 O2 | InChI=1S/C19H23F2N5O2/c1- 4-6-25-11(3)18(28)26(7-5- 2)15-10-22-19(24-17(15)25 )23-12-8-13(20)16(27)14(2 1)9-12/h8-11,27H,4-7H2,1- 3H3,(H,22,23,24)/t11-/m1/ s1; OQSCAKQGDHBTSX-LLVKDONJSA-N |
CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc( c(c(c3)F)O)F; CCCN1[C@H](C)C(=O)N(CCC)c2 cnc(Nc3cc(F)c(O)c(F)c3)nc12; c3(F)cc(Nc1 nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F; CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c 3)F)O)F; CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc 3cc(F)c(O)c(F)c3)nc12 |
(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one |
| 21619 | G6K ZINC000095921174 |
2 | C22 H28 N8 O2 S | InChI=1S/C22H28N8O2S/c1-2 -19(31)30-7-5-15(14-30)24 -21-25-16(13-29-8-10-32-1 1-9-29)12-18(27-21)28-22- 26-17-4-3-6-23-20(17)33-2 2/h3-4,6,12,15H,2,5,7-11, 13-14H2,1H3,(H2,24,25,26, 27,28)/t15-/m0/s1; JSHRNKDQLCOTRI-HNNXBMFYSA-N |
CCC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc( Nc4sc5ncccc5n4)n2; CCC(=O)N1CC[C@@H](C1) Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5; CC C(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4s c5ncccc5n4)n2; O=C(N5CCC(Nc1nc(cc(n1)Nc2 nc3cccnc3s2)CN4CCOCC4)C5)CC; CCC(=O)N1CC C(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC 5 |
1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one |
| 21620 | G6L CHEMBL301265 DB00413 ZINC000003781664 |
1 | C10 H17 N3 S | InChI=1S/C10H17N3S/c1-2-5 -12-7-3-4-8-9(6-7)14-10(1 1)13-8/h7,12H,2-6H2,1H3,( H2,11,13)/t7-/m0/s1; FASDKYOPVNHBLU-ZETCQYMHSA-N |
CCCN[C@H]1CCc2c(sc(n2)N)C1; CCCN[CH]1CCc 2nc(N)sc2C1; CCCN[C@H]1CCc2nc(N)sc2C1; C CCNC1CCc2c(sc(n2)N)C1 |
(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine |
| 21621 | G6M CHEMBL5279278 |
0 | C16 H19 Cl F N3 O4 | InChI=1S/C16H19ClFN3O4/c1 7-8-15(22)19-9-12-10-21(1 6(23)25-12)11-1-2-14(13(1 8)7-11)20-3-5-24-6-4-20/h 1-2,7,12H,3-6,8-10H2,(H,1 9,22)/t12-/m0/s1; BLEAWUVPPDXJFJ-LBPRGKRZSA-N |
c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)CCl)F)N 3CCOCC3; c1cc(c(cc1N2CC(OC2=O)CNC(=O)CCl )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH]( CNC(=O)CCl)OC3=O; c1c(c(cc(c1)N2C(=O)OC( C2)CNC(CCl)=O)F)N3CCOCC3; Fc1cc(ccc1N2CC OCC2)N3C[C@H](CNC(=O)CCl)OC3=O |
2-chloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide; oxazolidinone antibiotic LZD-6 |
| 21622 | G6N | 1 | C23 H47 N O24 P2 | InChI=1S/C23H47NO24P2/c1- 9(28)24-17-22(38)21(37)15 (4-27)47-23(17)48-16(8-46 -50(41,42)44-6-13(32)19(3 5)11(30)3-26)20(36)14(33) 7-45-49(39,40)43-5-12(31) 18(34)10(29)2-25/h10-23,2 5-27,29-38H,2-8H2,1H3,(H, 24,28)(H,39,40)(H,41,42)/ t10-,11?,12+,13-,14-,15+, 16+,17+,18-,19?,20-,21+,2 2+,23+/m0/s1; CTFVIOIQZHDZBZ-PFSLZBRHSA-N |
CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1 O[CH](CO[P](O)(=O)OC[CH](O)C(O)C(O)CO)[C H](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O) [CH](O)CO; CC(=O)NC1C(C(C(OC1OC(COP(=O)( O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C (CO)O)O)O)O)O)CO)O)O; CC(=O)N[C@@H]1[C@@ H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO [P](O)(=O)OC[C@H](O)C(O)C(O)CO)[C@@H](O) [C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O )[C@@H](O)CO; CC(=O)N[C@@H]1[C@H]([C@@H] ([C@H](O[C@@H]1O[C@H](COP(=O)(O)OC[C@@H] ([C@H]([C@H](CO)O)O)O)[C@H]([C@H](COP(=O )(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)CO) O)O |
[(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{R})-2-oxidanylpropoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate |
| 21623 | G6O CHEMBL70565 ZINC000025726114 |
1 | C14 H19 N O3 | InChI=1S/C14H19NO3/c1-2-5 -15-6-7-17-14-11-8-10(16) 3-4-13(11)18-9-12(14)15/h 3-4,8,12,14,16H,2,5-7,9H2 ,1H3/t12-,14-/m1/s1; YOILXOMTHPUMRG-TZMCWYRMSA-N |
CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23; CCCN 1CCOC2C1COc3c2cc(cc3)O; CCCN1CCO[C@H]2[C @H]1COc3c2cc(cc3)O; CCCN1CCO[CH]2[CH]1CO c3ccc(O)cc23 |
(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol |
| 21624 | G6P DB02007 ZINC000003875375 |
213 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-3-2( 1-14-16(11,12)13)15-6(10) 5(9)4(3)8/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5-,6+ /m1/s1; NBSCHQHZLSJFNQ-DVKNGEFBSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O )O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(O) =O)[CH](O)[CH](O)[CH]1O; O[C@H]1O[C@H](C O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O; C (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O) (O)OCC1OC(O)C(O)C(O)C1O |
6-O-phosphono-alpha-D-glucopyranose; ALPHA-D-GLUCOSE-6-PHOSPHATE; 6-O-phosphono-alpha-D-glucose; 6-O-phosphono-D-glucose; 6-O-phosphono-glucose |
| 21625 | G6Q DB03581 ZINC000019850142 |
56 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-1-3( 8)5(10)6(11)4(9)2-15-16(1 2,13)14/h1,3-6,8-11H,2H2, (H2,12,13,14)/t3-,4+,5+,6 +/m0/s1; VFRROHXSMXFLSN-SLPGGIOYSA-N |
O=P(O)(O)OCC(O)C(O)C(O)C(O)C=O; C(C(C(C( C(C=O)O)O)O)O)OP(=O)(O)O; C([C@H]([C@H]( [C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O; O[C H](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C= O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O )[C@@H](O)C=O |
GLUCOSE-6-PHOSPHATE |
| 21626 | G6R | 2 | C34 H42 F2 N4 O6 S2 | InChI=1S/C34H42F2N4O6S2/c 1-18(2)14-40(48(43,44)24- 5-6-28-31(12-24)47-34(39- 28)37-23-3-4-23)15-30(41) 29(9-19-7-21(35)11-22(36) 8-19)38-32(42)13-25-20-10 -26-27(25)17-46-33(26)45- 16-20/h5-8,11-12,18,20,23 ,25-27,29-30,33,41H,3-4,9 -10,13-17H2,1-2H3,(H,37,3 9)(H,38,42)/t20-,25+,26-, 27+,29+,30-,33+/m1/s1; BDFWTUGFCVLPRW-KVUOCWAWSA-N |
c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC 3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc (cc7F)F; CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c 1)F)F)NC(=O)C[C@H]2[C@@H]3C[C@@H]4[C@H]2 CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6 )NC7CC7; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC (=O)CC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c (c5)sc(n6)NC7CC7; CC(C)CN(C[CH](O)[CH](C c1cc(F)cc(F)c1)NC(=O)C[CH]2[CH]3CO[CH]4O C[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7 )sc6c5; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F) cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@ @H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7) sc6c5 |
N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide |
| 21627 | G6S ZINC000013507434 |
10 | C6 H12 O9 S | InChI=1S/C6H12O9S/c7-3-2( 1-14-16(11,12)13)15-6(10) 5(9)4(3)8/h2-10H,1H2,(H,1 1,12,13)/t2-,3+,4+,5-,6-/ m1/s1; OKUVUONOJCDUJY-FPRJBGLDSA-N |
O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C @H](O)[C@H]1O; C([C@@H]1[C@@H]([C@@H]([C @H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O; O=S(= O)(O)OCC1OC(O)C(O)C(O)C1O; C(C1C(C(C(C(O 1)O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH](CO[S] (O)(=O)=O)[CH](O)[CH](O)[CH]1O |
6-O-sulfo-beta-D-galactopyranose; D-GALACTOSE-6-SULFATE; 6-O-sulfo-beta-D-galactose; 6-O-sulfo-D-galactose; 6-O-sulfo-galactose |
| 21628 | G6T CHEMBL3110226 ZINC000103255616 |
2 | C18 H22 N6 O3 S | InChI=1S/C18H22N6O3S/c19- 18-23-16-14(17(24-18)27-1 0-11-5-2-1-3-6-11)21-15(2 2-16)12-7-4-8-13(9-12)28( 20,25)26/h4,7-9,11H,1-3,5 -6,10H2,(H2,20,25,26)(H3, 19,21,22,23,24); XNHSEOXNPOIZSH-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc 3OCC4CCCCC4)N; O=S(=O)(N)c4cccc(c3nc2nc( nc(OCC1CCCCC1)c2n3)N)c4; Nc1nc(OCC2CCCCC 2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O |
3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide |
| 21629 | G6U | 1 | C16 H19 F6 N O S | InChI=1S/C16H19F6NOS/c1-1 1(2)4-6-23-5-3-7-25(24)14 -9-12(15(17,18)19)8-13(10 -14)16(20,21)22/h3,7-11,2 3H,4-6H2,1-2H3/b7-3+/t25- /m0/s1; YYXWITVRPMLRKC-UDFXQGOISA-N |
CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C (F)(F)F; CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C (F)(F)F)C(F)(F)F; CC(C)CCNC/C=C/[S@](=O) c1cc(cc(c1)C(F)(F)F)C(F)(F)F; CC(C)CCNCC =CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine |
| 21630 | G6V CHEMBL5290585 |
0 | C16 H18 Cl2 F N3 O4 | InChI=1S/C16H18Cl2FN3O4/c 17-14(18)15(23)20-8-11-9- 22(16(24)26-11)10-1-2-13( 12(19)7-10)21-3-5-25-6-4- 21/h1-2,7,11,14H,3-6,8-9H 2,(H,20,23)/t11-/m0/s1; YEXPTKNKQPHGOQ-NSHDSACASA-N |
c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(Cl)Cl )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH]( CNC(=O)C(Cl)Cl)OC3=O; c1cc(c(cc1N2CC(OC2 =O)CNC(=O)C(Cl)Cl)F)N3CCOCC3; c2(N1CC(CN C(=O)C(Cl)Cl)OC1=O)cc(c(cc2)N3CCOCC3)F; Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl) Cl)OC3=O |
2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide; oxazolidinone antibiotic LZD-5 |
| 21631 | G6W CHEMBL4640849 |
1 | C14 H17 N5 O2 S | InChI=1S/C14H17N5O2S/c1-7 (20)10-11(8-4-9(15)6-17-5 -8)22-13(18-10)19-12(21)1 4(2,3)16/h4-6H,15-16H2,1- 3H3,(H,18,19,21); FSRJGJACTVPIED-UHFFFAOYSA-N |
CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2 )N; CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc( N)c2 |
2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide |
| 21632 | G6X ZINC000044667948 |
1 | C29 H34 N2 O6 S | InChI=1S/C29H34N2O6S/c1-3 6-23-11-10-20-19-30(17-14 -29-13-12-21(32)18-25(29) 37-27(23)26(20)29)15-6-2- 3-7-16-31-28(33)22-8-4-5- 9-24(22)38(31,34)35/h4-5, 8-13,21,25,32H,2-3,6-7,14 -19H2,1H3/t21-,25-,29-/m0 /s1; VAEMEXGGRSPJEF-LOMAHXHCSA-N |
COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@@](C2)CC CCCCN5C(=O)c6ccccc6S5(=O)=O)C=C[C@@H](C4 )O; COc1ccc2c3c1OC4C3(CCN(C2)CCCCCCN5C(= O)c6ccccc6S5(=O)=O)C=CC(C4)O; COc1ccc2CN (CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C]56 C=C[CH](O)C[CH]5Oc1c26; O=C2c1ccccc1S(=O )(=O)N2CCCCCCN5Cc6c3c(OC4CC(O)C=CC34CC5) c(OC)cc6; COc1ccc2CN(CCCCCCN3C(=O)c4cccc c4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H] 5Oc1c26 |
2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide; 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-1,2- benzisothiazol-3(2H)-one 1,1-dioxide |
| 21633 | G6Y CHEMBL3828485 ZINC000653838797 |
6 | C24 H24 N4 O3 | InChI=1S/C24H24N4O3/c1-4- 21-20(22(25)28-24(26)27-2 1)10-5-14(2)17-11-18(13-1 9(12-17)31-3)15-6-8-16(9- 7-15)23(29)30/h6-9,11-14H ,4H2,1-3H3,(H,29,30)(H4,2 5,26,27,28)/t14-/m0/s1; OKJCHFXBCVXSIZ-AWEZNQCLSA-N |
CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c 3ccc(cc3)C(=O)O; CCc1c(c(nc(n1)N)N)C#C[C @H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O; c1 (nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C( O)=O)C)N)N)CC; CCc1nc(N)nc(N)c1C#C[C@H]( C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O; CCc1nc (N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc( cc3)C(O)=O |
3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid |
| 21634 | G6Z CHEMBL4640946 |
1 | C15 H17 N5 O2 S | InChI=1S/C15H17N5O2S/c1-8 (21)11-12(9-5-10(16)7-18- 6-9)23-14(19-11)20-13(22) 15(17)3-2-4-15/h5-7H,2-4, 16-17H2,1H3,(H,19,20,22); KPPWHTAJUPKUOO-UHFFFAOYSA-N |
CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1c3cncc(N)c 3; CC(=O)c1c(sc(n1)NC(=O)C2(CCC2)N)c3cc( cnc3)N |
1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide |
| 21635 | G70 | 3 | C37 H61 N5 O7 S | InChI=1S/C37H61N5O7S/c1-8 -23(4)32(41-34(45)30-16-1 2-13-17-42(30)7)35(46)39- 28(22(2)3)20-31(49-25(6)4 3)36-40-29(21-50-36)33(44 )38-27(18-24(5)37(47)48)1 9-26-14-10-9-11-15-26/h21 -24,26-28,30-32H,8-20H2,1 -7H3,(H,38,44)(H,39,46)(H ,41,45)(H,47,48)/t23-,24- ,27+,28+,30+,31+,32-/m0/s 1; DJCPPKXNIHCSPF-UZNIZVIGSA-N |
CCC(C)C(C(=O)NC(CC(c1nc(cs1)C(=O)NC(CC2C CCCC2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3 CCCCN3C; CC[CH](C)[CH](NC(=O)[CH]1CCCCN1 C)C(=O)N[CH](C[CH](OC(C)=O)c2scc(n2)C(=O )N[CH](CC3CCCCC3)C[CH](C)C(O)=O)C(C)C; C C[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O) N[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C @@H](CC3CCCCC3)C[C@H](C)C(O)=O)C(C)C; CC [C@H](C)[C@@H](C(=O)N[C@H](C[C@H](c1nc(c s1)C(=O)N[C@@H](CC2CCCCC2)C[C@H](C)C(=O) O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C |
(2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid |
| 21636 | G71 CHEMBL590740 ZINC000045336938 |
1 | C20 H23 N5 O6 S | InChI=1S/C20H23N5O6S/c21- 20-24-16-12(17(28)25-20)9 -10(22-16)3-1-2-4-11-5-7- 14(32-11)18(29)23-13(19(3 0)31)6-8-15(26)27/h5,7,9, 13H,1-4,6,8H2,(H,23,29)(H ,26,27)(H,30,31)(H4,21,22 ,24,25,28)/t13-/m0/s1; ADFLVKAWSSGDBU-ZDUSSCGKSA-N |
N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O) cc1)cc3C(N=C2N)=O; NC1=NC(=O)c2cc(CCCCc3 sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH] c2N1; c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O )N)C(=O)N[C@@H](CCC(=O)O)C(=O)O; NC1=NC( =O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O )C(O)=O)[nH]c2N1; c1cc(sc1CCCCc2cc3c([nH ]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| 21637 | G72 CHEMBL1738808 ZINC000066156752 |
1 | C31 H44 F6 O4 | InChI=1S/C31H44F6O4/c1-27 (2,40)14-4-7-21(9-6-16-29 (41,30(32,33)34)31(35,36) 37)25-12-13-26-22(8-5-15- 28(25,26)3)11-10-20-17-23 (38)19-24(39)18-20/h10-11 ,21,23-26,38-41H,4-5,7-9, 12-15,17-19H2,1-3H3/b22-1 1+/t21-,23+,24+,25+,26-,2 8+/m0/s1; RAYDHJNMFBHXHA-KPUKIUDSSA-N |
C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O) O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC #CC(C(F)(F)F)(C(F)(F)F)O; FC(F)(F)C(O)(C #CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC (O)C1)\CCCC23C)C(F)(F)F; CC(C)(O)CCC[CH] (CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2 C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH] (O)C3; CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F )F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C) =C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3; C C12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC( C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O |
(1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol; 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol; Gemini-0072 |
| 21638 | G73 ZINC000095921078 |
1 | C23 H21 N7 O | InChI=1S/C23H21N7O/c1-14- 11-16(5-4-10-24)12-15(2)1 9(14)28-23-29-21-20(25-13 -26-21)22(30-23)27-17-6-8 -18(31-3)9-7-17/h4-9,11-1 3H,1-3H3,(H3,25,26,27,28, 29,30)/b5-4+; IDEUQSZAIWGGSN-SNAWJCMRSA-N |
COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc 4nc[nH]c24)cc1; N#C\C=C\c1cc(c(c(c1)C)Nc 2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C; Cc1cc(c c(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C )C=CC#N; Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc( cc4)OC)[nH]cn3)C)/C=C/C#N; COc1ccc(Nc2nc (Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1 |
(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile |
| 21639 | G74 ZINC000095921254 |
2 | C16 H28 N2 O5 | InChI=1S/C16H28N2O5/c1-5- 22-13(19)7-6-12(10-11-8-9 -17-14(11)20)18-15(21)23- 16(2,3)4/h11-12H,5-10H2,1 -4H3,(H,17,20)(H,18,21)/t 11-,12+/m0/s1; VOUMGEIBLJTQJX-NWDGAFQWSA-N |
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)OC(C)(C)C; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC (C)(C)C; CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC (=O)OC(C)(C)C; O=C(OCC)CCC(NC(=O)OC(C)(C )C)CC1C(=O)NCC1 |
ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE |
| 21640 | G75 ZINC000098208922 |
3 | C28 H35 N3 O6 | InChI=1S/C28H35N3O6/c1-2- 36-25(32)14-13-23(18-22-1 5-16-29-26(22)33)30-27(34 )24(17-20-9-5-3-6-10-20)3 1-28(35)37-19-21-11-7-4-8 -12-21/h3-12,22-24H,2,13- 19H2,1H3,(H,29,33)(H,30,3 4)(H,31,35)/t22-,23+,24-/ m0/s1; PIZHLOUXQJUQHF-VXNXHJTFSA-N |
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2 )NC(=O)OCc3ccccc3; CCOC(=O)CC[C@H](C[C@@ H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)O Cc3ccccc3; O=C(OCc1ccccc1)NC(C(=O)NC(CC2 C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3; CCOC(=O) CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc 2)NC(=O)OCc3ccccc3 |
ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE |
| 21641 | G76 | 2 | C12 H21 N2 O6 P2 | InChI=1S/C12H24N2O6P2/c1- 2-3-4-5-6-7-13-8-9-14(11- 13)10-12(21(15,16)17)22(1 8,19)20/h8-9,11-12H,2-7,1 0H2,1H3,(H3-,15,16,17,18, 19,20)/p-3; GQXQNORVSDKRHM-UHFFFAOYSA-K |
CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P( =O)([O-])[O-]; [O-]P([O-])(=O)C(P([O-])( [O-])=O)C[n+]1ccn(c1)CCCCCCC; CCCCCCCn1c c[n+](CC([P]([O-])([O-])=O)[P]([O-])([O- ])=O)c1 |
[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate) |
| 21642 | G77 | 2 | C33 H40 F2 N4 O7 S2 | InChI=1S/C33H40F2N4O7S2/c 1-17(2)14-39(48(42,43)23- 5-6-26-30(13-23)47-32(37- 26)36-21-3-4-21)15-28(40) 27(9-18-7-19(34)10-20(35) 8-18)38-33(41)46-29-12-22 -11-24-25(29)16-44-31(24) 45-22/h5-8,10,13,17,21-22 ,24-25,27-29,31,40H,3-4,9 ,11-12,14-16H2,1-2H3,(H,3 6,37)(H,38,41)/t22-,24+,2 5+,27+,28-,29-,31+/m1/s1; NIEVROCNBOLPOX-ICXDCVPKSA-N |
CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC 3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6 )NC7CC7; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F )cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C @@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC 7CC7)sc6c5; Fc1cc(cc(F)c1)CC(NC(=O)OC1CC 2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1 ccc2nc(NC3CC3)sc2c1; CC(C)CN(C[CH](O)[CH ](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3C[CH ]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(N C7CC7)sc6c5; CC(C)CN(C[C@H]([C@H](Cc1cc( cc(c1)F)F)NC(=O)O[C@@H]2C[C@H]3C[C@H]4[C @@H]2CO[C@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc (n6)NC7CC7 |
(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
| 21643 | G79 CHEMBL2426453 ZINC000096929552 |
2 | C32 H44 N2 O8 S | InChI=1S/C32H44N2O8S/c1-2 1(2)19-34(43(37,38)24-14- 12-23(39-3)13-15-24)20-27 (35)26(18-22-8-5-4-6-9-22 )33-32(36)42-29-11-7-10-2 8-30(29)25-16-17-40-31(25 )41-28/h4-6,8-9,12-15,21, 25-31,35H,7,10-11,16-20H2 ,1-3H3,(H,33,36)/t25-,26+ ,27-,28-,29+,30-,31+/m1/s 1; ORJPZJYXIFRPSW-OTTDUJIMSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2ccccc2)NC(=O)O[CH]3CCC[CH]4O[CH] 5OCC[CH]5[CH]34; O=S(=O)(c1ccc(OC)cc1)N( CC(C)C)CC(O)C(NC(=O)OC2CCCC3OC4OCCC4C23) Cc5ccccc5; CC(C)CN(C[C@H]([C@H](Cc1ccccc 1)NC(=O)O[C@H]2CCC[C@@H]3[C@H]2[C@H]4CCO [C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC; CC(C)C N(CC(C(Cc1ccccc1)NC(=O)OC2CCCC3C2C4CCOC4 O3)O)S(=O)(=O)c5ccc(cc5)OC; COc1ccc(cc1) [S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2c cccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[ C@@H]5[C@@H]34 |
(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 21644 | G7A ZINC000142782028 |
1 | C16 H16 F3 N3 O2 | InChI=1S/C16H16F3N3O2/c1- 2-9-3-5-10(6-4-9)12-7-13( 16(17,18)19)22-14(21-12)1 1(8-20-22)15(23)24/h3-6,8 ,12-13,21H,2,7H2,1H3,(H,2 3,24)/t12-,13+/m1/s1; PZUHMVXZBLEHFM-OLZOCXBDSA-N |
CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O) O)N2)C(F)(F)F; CCc1ccc(cc1)[C@H]2C[C@H]( n3ncc(C(O)=O)c3N2)C(F)(F)F; CCc1ccc(cc1) C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F; O=C(O )c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F; CC c1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C (F)(F)F |
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
| 21645 | G7B CHEMBL4649595 |
0 | C9 H13 N3 O2 S | InChI=1S/C9H13N3O2S/c1-5( 13)6-4-15-8(11-6)12-7(14) 9(2,3)10/h4H,10H2,1-3H3,( H,11,12,14); FFVMFJPYEKSYFF-UHFFFAOYSA-N |
CC(=O)c1csc(NC(=O)C(C)(C)N)n1; CC(=O)c1c sc(n1)NC(=O)C(C)(C)N |
2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide |
| 21646 | G7C | 4 | C23 H47 N O24 P2 | InChI=1S/C23H47NO24P2/c1- 9(28)24-17-21(38)20(37)16 (4-27)47-23(17)48-22(14(3 3)7-45-49(39,40)43-5-12(3 1)18(35)10(29)2-25)15(34) 8-46-50(41,42)44-6-13(32) 19(36)11(30)3-26/h10-23,2 5-27,29-38H,2-8H2,1H3,(H, 24,28)(H,39,40)(H,41,42)/ t10?,11?,12-,13+,14+,15-, 16-,17-,18+,19?,20-,21-,2 2+,23+/m1/s1; UQOCSXCRLULBKU-APIFBWIWSA-N |
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO )O[C@H]1O[C@@H]([C@@H](O)CO[P](O)(=O)OC[ C@@H](O)[C@@H](O)C(O)CO)[C@H](O)CO[P](O) (=O)OC[C@H](O)C(O)C(O)CO; CC(=O)N[C@@H]1 [C@H]([C@@H]([C@H](O[C@H]1OC([C@@H](COP( =O)(O)OC[C@@H]([C@H]([C@H](CO)O)O)O)O)[C @H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O )O)O)CO)O)O; CC(=O)NC1C(C(C(OC1OC(C(COP( =O)(O)OCC(C(C(CO)O)O)O)O)C(COP(=O)(O)OCC (C(C(CO)O)O)O)O)CO)O)O; CC(=O)N[CH]1[CH] (O)[CH](O)[CH](CO)O[CH]1O[CH]([CH](O)CO[ P](O)(=O)OC[CH](O)[CH](O)C(O)CO)[CH](O)C O[P](O)(=O)OC[CH](O)C(O)C(O)CO |
[(2~{S},4~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)-5-[oxidanyl-[(2~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate |
| 21647 | G7D | 1 | C19 H19 N7 O7 | InChI=1S/C19H19N7O7/c20-1 9-25-15-14(17(31)26-19)23 -9(7-22-15)6-21-8-1-2-10( 12(27)5-8)16(30)24-11(18( 32)33)3-4-13(28)29/h1-2,5 ,7,11,21,27H,3-4,6H2,(H,2 4,30)(H,28,29)(H,32,33)(H 3,20,22,25,26,31)/t11-/m0 /s1; WEDDXRUKABMRIT-NSHDSACASA-N |
c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C (=O)N[C@@H](CCC(=O)O)C(=O)O; C2(c3nc(CNc 1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3 N=C(N)N2)=O; NC1=Nc2ncc(CNc3ccc(c(O)c3)C (=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1; c1 cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(= O)NC(CCC(=O)O)C(=O)O; NC1=Nc2ncc(CNc3ccc (c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2 C(=O)N1 |
N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid |
| 21648 | G7E | 2 | C21 H25 N5 O4 S | InChI=1S/C21H25N5O4S/c1-1 3(27)17-18(31-21(24-17)25 -19(28)16-12-22-6-7-23-16 )14-2-4-15(5-3-14)20(29)2 6-8-10-30-11-9-26/h2-5,16 ,22-23H,6-12H2,1H3,(H,24, 25,28); ONQFETXPMZBVQB-UHFFFAOYSA-N |
CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C (=O)N4CCOCC4; CC(=O)c1c(sc(n1)NC(=O)C2CN CCN2)c3ccc(cc3)C(=O)N4CCOCC4 |
~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide |
| 21649 | G7F | 1 | C12 H16 N2 O S | InChI=1S/C12H16N2OS/c1-3- 12(15)14(2)8-11-13-9-6-4- 5-7-10(9)16-11/h3H,1,4-8H 2,2H3; YJZOYCOTGFHVFV-UHFFFAOYSA-N |
CN(Cc1sc2CCCCc2n1)C(=O)C=C; CN(Cc1nc2c(s 1)CCCC2)C(=O)C=C |
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide |
| 21650 | G7G CHEMBL3527014 ZINC000034774793 |
2 | C21 H18 O11 | InChI=1S/C21H18O11/c22-9- 3-1-8(2-4-9)11-7-30-13-6- 10(5-12(23)14(13)15(11)24 )31-21-18(27)16(25)17(26) 19(32-21)20(28)29/h1-7,16 -19,21-23,25-27H,(H,28,29 )/t16-,17-,18+,19-,21+/m0 /s1; JIVINIISUDEORF-ZFORQUDYSA-N |
c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)OC4C(C(C( C(O4)C(=O)O)O)O)O)O; O[C@@H]1[C@@H](O)[C @@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3c( OC=C(C3=O)c4ccc(O)cc4)c2; c1cc(ccc1C2=CO c3cc(cc(c3C2=O)O)O[C@H]4[C@@H]([C@H]([C@ @H]([C@H](O4)C(=O)O)O)O)O)O; O[CH]1[CH]( O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc(O)c3c(O C=C(C3=O)c4ccc(O)cc4)c2 |
Genistein-7-O-glucuronide |
| 21651 | G7H CHEMBL4640010 |
1 | C20 H23 N5 O3 S | InChI=1S/C20H23N5O3S/c1-1 2(26)17-18(13-4-6-14(7-5- 13)25-10-2-3-16(25)27)29- 20(23-17)24-19(28)15-11-2 1-8-9-22-15/h4-7,15,21-22 H,2-3,8-11H2,1H3,(H,23,24 ,28)/t15-/m1/s1; OKMNIGWEMMUEAF-OAHLLOKOSA-N |
CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(c c3)N4CCCC4=O; CC(=O)c1c(sc(n1)NC(=O)C2CN CCN2)c3ccc(cc3)N4CCCC4=O; CC(=O)c1c(sc(n 1)NC(=O)[C@H]2CNCCN2)c3ccc(cc3)N4CCCC4=O ; CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc( cc3)N4CCCC4=O |
(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide |
| 21652 | G7I | 3 | C31 H25 Cl2 F N4 O3 | InChI=1S/C31H25Cl2FN4O3/c 1-14-17(29(39)40)8-9-18-2 3-12-24-28(38(23)36-27(14 )18)25(19-3-2-4-21(33)26( 19)34)31(37(24)13-15-5-6- 15)20-10-7-16(32)11-22(20 )35-30(31)41/h2-4,7-11,15 ,24-25,28H,5-6,12-13H2,1H 3,(H,35,41)(H,39,40)/t24- ,25-,28+,31+/m0/s1; AMTXDBGKYPDTTA-SJVQGLCSSA-N |
Cc1c(ccc2c1nn3c2C[C@H]4[C@@H]3[C@@H]([C@ ]5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F )Cl)C(=O)O; Cc1c(ccc2c3C[CH]4[CH]([CH](c 5cccc(Cl)c5F)[C]6(N4CC7CC7)C(=O)Nc8cc(Cl )ccc68)n3nc12)C(O)=O; Cc1c(ccc2c3C[C@H]4 [C@H]([C@H](c5cccc(Cl)c5F)[C@@]6(N4CC7CC 7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O; Cc1 c(ccc2c1nn3c2CC4C3C(C5(N4CC6CC6)c7ccc(cc 7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O |
Brigimadlin |
| 21653 | G7J | 3 | C8 H7 N O2 | InChI=1S/C8H7NO2/c10-7-3- 5-1-2-9-6(5)4-8(7)11/h1,3 -4,9-10H,2H2; RWEUJNADLANQCX-UHFFFAOYSA-N |
C1C=C2C=C(C(=O)C=C2N1)O; OC1=CC2=CCNC2=C C1=O; N1CC=C2C=C(O)C(C=C12)=O |
5-hydroxy-1,2-dihydro-6H-indol-6-one |
| 21654 | G7K CHEMBL2441285 |
2 | C24 H23 F3 N6 O2 S | InChI=1S/C24H23F3N6O2S/c1 -35-20-11-10-17-21(33-20) 36-23(29-17)32-19-12-18(2 4(26,27)13-2-4-14(25)5-3- 13)30-22(31-19)28-15-6-8- 16(34)9-7-15/h2-5,10-12,1 5-16,34H,6-9H2,1H3,(H2,28 ,29,30,31,32)/t15-,16-; PFDUFECOJKSDAT-WKILWMFISA-N |
COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)C C4)n3)C(F)(F)c5ccc(F)cc5)sc2n1; COc1ccc2 c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5 ccc(cc5)F)(F)F; Fc1ccc(cc1)C(F)(F)c2nc(n c(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5; CO c1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3) C(F)(F)c5ccc(F)cc5)sc2n1 |
trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol |
| 21655 | G7L | 2 | C9 H9 F3 N2 O S | InChI=1S/C9H9F3N2OS/c1-3- 8(15)14(2)4-7-13-6(5-16-7 )9(10,11)12/h3,5H,1,4H2,2 H3; ZPJNBQRFMJDXHX-UHFFFAOYSA-N |
CN(Cc1nc(cs1)C(F)(F)F)C(=O)C=C; CN(Cc1sc c(n1)C(F)(F)F)C(=O)C=C |
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide |
| 21656 | G7M CHEMBL1232939 DB03593 ZINC000004096273 |
16 | C11 H17 N5 O8 P | InChI=1S/C11H16N5O8P/c1-1 5-3-16(8-5(15)9(19)14-11( 12)13-8)10-7(18)6(17)4(24 -10)2-23-25(20,21)22/h3-4 ,6-7,10,17-18H,2H2,1H3,(H 4-,12,13,14,19,20,21,22)/ p+1/t4-,6-,7-,10-/m1/s1; AOKQNZVJJXPUQA-KQYNXXCUSA-O |
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO P(=O)(O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P] (O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 ; O=P(O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC 3=O)C(O)C1O; C[n+]1cn([C@@H]2O[C@H](CO[P ](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O )c13; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[ C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE |
| 21657 | G7N CHEMBL4640700 |
1 | C14 H17 N7 O2 S | InChI=1S/C14H17N7O2S/c1-6 (19-13(16)17)12(23)21-14- 20-10(7(2)22)11(24-14)8-3 -9(15)5-18-4-8/h3-6H,15H2 ,1-2H3,(H4,16,17,19)(H,20 ,21,23)/t6-/m1/s1; GSSILESOVFXWIC-ZCFIWIBFSA-N |
C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c (n1)C(C)=O; CC(C(=O)Nc1nc(c(s1)c2cc(cnc2 )N)C(=O)C)NC(=N)N; C[CH](NC(N)=N)C(=O)Nc 1sc(c2cncc(N)c2)c(n1)C(C)=O; [H]/N=C(/N) \N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C( =O)C |
(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide |
| 21658 | G7O | 2 | C14 H14 N2 O S | InChI=1S/C14H14N2OS/c1-2- 14(17)16(10-7-8-10)9-13-1 5-11-5-3-4-6-12(11)18-13/ h2-6,10H,1,7-9H2; UIQVVKYYEHVSIZ-UHFFFAOYSA-N |
C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3; C=CC(=O) N(Cc1sc2ccccc2n1)C3CC3 |
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide |
| 21659 | G7P ZINC000039129324 |
1 | C7 H15 O8 P | InChI=1S/C7H15O8P/c8-4-3( 1-2-16(12,13)14)15-7(11)6 (10)5(4)9/h3-11H,1-2H2,(H 2,12,13,14)/t3-,4-,5+,6-, 7-/m1/s1; POGBMBNNYPHAGN-XUUWZHRGSA-N |
C(CP(=O)(O)O)C1C(C(C(C(O1)O)O)O)O; O[CH] 1O[CH](CC[P](O)(O)=O)[CH](O)[CH](O)[CH]1 O; C(CP(=O)(O)O)[C@@H]1[C@H]([C@@H]([C@H ]([C@@H](O1)O)O)O)O; O=P(O)(O)CCC1OC(O)C (O)C(O)C1O; O[C@@H]1O[C@H](CC[P](O)(O)=O )[C@@H](O)[C@H](O)[C@H]1O |
6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose; 6,7-dideoxy-7-phosphono-beta-D-gluco-heptose; 6,7-dideoxy-7-phosphono-D-gluco-heptose; 6,7-dideoxy-7-phosphono-gluco-heptose |
| 21660 | G7Q CHEMBL4633281 |
1 | C18 H26 F2 N4 O2 S | InChI=1S/C18H26F2N4O2S/c1 -12(25)14-11-27-17(22-14) 23-16(26)15-10-21-7-9-24( 15)8-4-13-2-5-18(19,20)6- 3-13/h11,13,15,21H,2-10H2 ,1H3,(H,22,23,26)/t15-/m1 /s1; XAAULFWATXYIOV-OAHLLOKOSA-N |
CC(=O)c1csc(n1)NC(=O)C2CNCCN2CCC3CCC(CC3 )(F)F; CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3 CCC(F)(F)CC3)n1; CC(=O)c1csc(NC(=O)[C@H] 2CNCCN2CCC3CCC(F)(F)CC3)n1; CC(=O)c1csc( n1)NC(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F |
(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide |
| 21661 | G7R CHEMBL2075048 ZINC000001533769 |
2 | C31 H36 N4 O6 | InChI=1S/C31H36N4O6/c1-36 -24-8-7-19(13-25(24)37-2) 9-11-32-31-33-23-17-29(41 -6)28(40-5)16-22(23)30(34 -31)35-12-10-20-14-26(38- 3)27(39-4)15-21(20)18-35/ h7-8,13-17H,9-12,18H2,1-6 H3,(H,32,33,34); PPMZZFZYBXDSRH-UHFFFAOYSA-N |
COc1ccc(cc1OC)CCNc2nc3cc(c(cc3c(n2)N4CCc 5cc(c(cc5C4)OC)OC)OC)OC; COc1ccc(CCNc2nc 3cc(OC)c(OC)cc3c(n2)N4CCc5cc(OC)c(OC)cc5 C4)cc1OC; COc1ccc(cc1OC)CCNc1nc2cc(OC)c( OC)cc2c(n1)N1Cc2cc(OC)c(cc2CC1)OC |
4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine |
| 21662 | G7T | 1 | C26 H24 F4 N6 O2 | InChI=1S/C26H24F4N6O2/c1- 13(2)36-25-22(24(31)32-12 -33-25)23(35-36)17-6-5-16 (10-14(17)3)34-21(38)9-8- 20(37)15-4-7-19(27)18(11- 15)26(28,29)30/h4-7,10-13 H,8-9H2,1-3H3,(H,34,38)(H 2,31,32,33); QTIJDEKGLBXUPB-UHFFFAOYSA-N |
CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c 3)C(F)(F)F)cc2C)c4c(N)ncnc14; Cc1cc(ccc1 c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4c cc(c(c4)C(F)(F)F)F |
~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide |
| 21663 | G7U | 2 | C23 H44 N3 O10 P | InChI=1S/C23H44N3O10P/c1- 4-5-6-7-8-9-10-17(27)15-1 8(28)21(31)26-14-13-24-19 (29)11-12-25-22(32)20(30) 23(2,3)16-36-37(33,34)35/ h18,20,28,30H,4-16H2,1-3H 3,(H,24,29)(H,25,32)(H,26 ,31)(H2,33,34,35)/t18-,20 +/m1/s1; BTRNTPSBBUMIHA-QUCCMNQESA-N |
CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C( C(C)(C)COP(=O)(O)O)O)O; CCCCCCCCC(=O)C[C @@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C )(C)CO[P](O)(O)=O; CCCCCCCCC(=O)C[C@H](C (=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(= O)(O)O)O)O; CCCCCCCCC(=O)C[CH](O)C(=O)NC CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O) =O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)N CCNC(=O)C(O)CC(=O)CCCCCCCC |
N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide |
| 21664 | G7V CHEMBL5205867 |
4 | C22 H21 N5 O | InChI=1S/C22H21N5O/c1-14- 11-21(25-18-6-3-16(13-23) 4-7-18)19-12-17(20-9-10-2 4-26-20)5-8-22(19)27(14)1 5(2)28/h3-10,12,14,21,25H ,11H2,1-2H3,(H,24,26)/t14 -,21+/m0/s1; DFHREBKXJWXHKG-LHSJRXKWSA-N |
CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4cc c(cc4)C#N; C[C@H]1C[C@H](c2cc(ccc2N1C(=O )C)c3cc[nH]n3)Nc4ccc(cc4)C#N; C[CH]1C[CH ](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[ nH]n4; C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3c c(ccc3N1C(C)=O)c4cc[nH]n4; c1c(nnc1)c4cc 3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4 |
4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile |
| 21665 | G7W | 1 | C25 H20 F4 N6 O2 | InChI=1S/C25H20F4N6O2/c1- 13(2)35-24-21(23(30)31-12 -32-24)22(34-35)14-3-6-16 (7-4-14)33-20(37)10-9-19( 36)15-5-8-18(26)17(11-15) 25(27,28)29/h3-13H,1-2H3, (H,33,37)(H2,30,31,32)/b1 0-9+; UNZLHTLRBOOXGC-MDZDMXLPSA-N |
CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O) c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N; CC(C)n1n c(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)( F)F)cc2)c4c(N)ncnc14; CC(C)n1c2c(c(n1)c3 ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)( F)F)F)c(ncn2)N; CC(C)n1nc(c2ccc(NC(=O)\C =C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N) ncnc14 |
(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide |
| 21666 | G7X CHEMBL228814 DB06188 ZINC000011680799 |
7 | C30 H33 Cl N4 O2 | InChI=1S/C30H33ClN4O2/c1- 20(2)27(34(17-7-16-32)29( 36)23-12-10-21(3)11-13-23 )28-33-26-18-24(31)14-15- 25(26)30(37)35(28)19-22-8 -5-4-6-9-22/h4-6,8-15,18, 20,27H,7,16-17,19,32H2,1- 3H3/t27-/m1/s1; QJZRFPJCWMNVAV-HHHXNRCGSA-N |
CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3 cc(Cl)ccc3C(=O)N2Cc4ccccc4; O=C(c1ccc(cc 1)C)N(CCCN)C(C3=Nc2c(ccc(Cl)c2)C(=O)N3Cc 4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[C @@H](C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C( C)C; CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1 )C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4; Cc1cc c(cc1)C(=O)N(CCCN)C(C2=Nc3cc(ccc3C(=O)N2 Cc4ccccc4)Cl)C(C)C |
ISPINESIB MESILATE |
| 21667 | G7Z ZINC000070186934 |
2 | C8 H12 N2 O3 | InChI=1S/C8H12N2O3/c1-9-6 (11)4-5-10-7(12)2-3-8(10) 13/h2-5H2,1H3,(H,9,11); RCCJIJUHJOCJIV-UHFFFAOYSA-N |
CNC(=O)CCN1C(=O)CCC1=O | 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide |
| 21668 | G80 CHEMBL261309 ZINC000029050999 |
0 | C27 H43 N O4 S | InChI=1S/C27H43NO4S/c1-6- 25(4)15-21(32-22(30)16-33 -19-9-13-28-14-10-19)26(5 )17(2)7-11-27(18(3)24(25) 31)12-8-20(29)23(26)27/h6 ,17-19,21,23-24,28,31H,1, 7-16H2,2-5H3/t17-,18+,21- ,23+,24+,25-,26+,27+/m1/s 1; SFYIAMCXYRXIHH-MLOZCSCMSA-N |
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@ @H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O )CSC4CCNCC4)C; C[CH]1CC[C]23CCC(=O)[CH]2 [C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC (=O)CSC4CCNCC4; O=C1CCC42C1C(C)(C(C)CC2) C(OC(=O)CSC3CCNCC3)CC(\C=C)(C)C(O)C4C; C C1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)O C(=O)CSC4CCNCC4)C; C[C@@H]1CC[C@@]23CCC( =O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C @@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4 |
(3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE |
| 21669 | G81 ZINC000095921253 |
3 | C25 H37 N3 O6 | InChI=1S/C25H37N3O6/c1-5- 33-21(29)12-11-19(16-18-1 3-14-26-22(18)30)27-23(31 )20(15-17-9-7-6-8-10-17)2 8-24(32)34-25(2,3)4/h6-10 ,18-20H,5,11-16H2,1-4H3,( H,26,30)(H,27,31)(H,28,32 )/t18-,19+,20-/m0/s1; CUCJJUOQGSQGLL-ZCNNSNEGSA-N |
O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CC C(=O)OCC)Cc2ccccc2; CCOC(=O)CC[C@H](C[C@ @H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O) OC(C)(C)C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O) C(Cc2ccccc2)NC(=O)OC(C)(C)C; CCOC(=O)CC[ CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)N C(=O)OC(C)(C)C |
ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE |
| 21670 | G82 ZINC000098208923 |
3 | C37 H50 N4 O9 | InChI=1S/C37H50N4O9/c1-5- 48-31(42)18-16-28(23-27-2 0-21-38-33(27)44)39-35(46 )30(22-25-12-8-6-9-13-25) 40-34(45)29(17-19-32(43)5 0-37(2,3)4)41-36(47)49-24 -26-14-10-7-11-15-26/h6-1 5,27-30H,5,16-24H2,1-4H3, (H,38,44)(H,39,46)(H,40,4 5)(H,41,47)/t27-,28+,29-, 30-/m0/s1; MMMLJIROCXIHMV-XJYHXZFBSA-N |
O=C(OC(C)(C)C)CCC(NC(=O)OCc1ccccc1)C(=O) NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3cc ccc3; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2 ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC c3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1= O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC( =O)OC(C)(C)C)NC(=O)OCc3ccccc3; CCOC(=O)C C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2 )NC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)OCc3c cccc3 |
ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE |
| 21671 | G83 ZINC000098208924 |
4 | C36 H48 N4 O9 | InChI=1S/C36H48N4O9/c1-5- 47-30(41)17-16-27(21-26-1 8-19-37-32(26)43)38-33(44 )28(20-24-12-8-6-9-13-24) 39-34(45)29(22-31(42)49-3 6(2,3)4)40-35(46)48-23-25 -14-10-7-11-15-25/h6-15,2 6-29H,5,16-23H2,1-4H3,(H, 37,43)(H,38,44)(H,39,45)( H,40,46)/t26-,27+,28-,29- /m0/s1; DAQSBCFYXOITIO-CRNKYVSFSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C) C)NC(=O)OCc3ccccc3; CCOC(=O)CCC(CC1CCNC1 =O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)OC(C) (C)C)NC(=O)OCc3ccccc3; O=C(OC(C)(C)C)CC( NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O )NCC2)CCC(=O)OCC)Cc3ccccc3; CCOC(=O)CC[C H](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC (=O)[CH](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc 3 |
ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE |
| 21672 | G84 ZINC000098208925 |
2 | C43 H54 N4 O8 | InChI=1S/C43H54N4O8/c1-6- 53-37(48)21-20-30(25-29-2 2-23-44-39(29)49)45-40(50 )36(24-28-14-8-7-9-15-28) 46-41(51)38(27(2)55-43(3, 4)5)47-42(52)54-26-35-33- 18-12-10-16-31(33)32-17-1 1-13-19-34(32)35/h7-19,27 ,29-30,35-36,38H,6,20-26H 2,1-5H3,(H,44,49)(H,45,50 )(H,46,51)(H,47,52)/t27-, 29+,30-,36+,38+/m1/s1; KZMJRFUAZFUTII-YAPRVMGASA-N |
O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(= O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)C (OC(C)(C)C)C; CCOC(=O)CC[C@H](C[C@@H]1CC NC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H] (NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC (C)(C)C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C( Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OC C3c4ccccc4-c5c3cccc5; CCOC(=O)CC[C@H](C[ C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(= O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c4c cccc4-c5c3cccc5; CCOC(=O)CC[CH](C[CH]1CC NC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC (=O)OCC3c4ccccc4c5ccccc35)[CH](C)OC(C)(C )C |
O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| 21673 | G85 ZINC000098208926 |
5 | C35 H48 N4 O8 | InChI=1S/C35H48N4O8/c1-5- 45-30(40)17-16-27(21-26-1 8-19-36-31(26)41)37-32(42 )28(20-24-12-8-6-9-13-24) 38-33(43)29(23-47-35(2,3) 4)39-34(44)46-22-25-14-10 -7-11-15-25/h6-15,26-29H, 5,16-23H2,1-4H3,(H,36,41) (H,37,42)(H,38,43)(H,39,4 4)/t26-,27+,28-,29-/m0/s1; JRBUWNJDFCUWEM-CRNKYVSFSA-N |
O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(= O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC( =O)OCc3ccccc3; CCOC(=O)CC[CH](C[CH]1CCNC 1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC( C)(C)C)NC(=O)OCc3ccccc3; CCOC(=O)CCC(CC1 CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C) (C)C)NC(=O)OCc3ccccc3 |
N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| 21674 | G86 ZINC000098208927 |
1 | C33 H52 N4 O8 | InChI=1S/C33H52N4O8/c1-9- 43-26(38)16-15-24(20-23-1 7-18-34-28(23)39)35-29(40 )25(19-22-13-11-10-12-14- 22)36-30(41)27(21(2)44-32 (3,4)5)37-31(42)45-33(6,7 )8/h10-14,21,23-25,27H,9, 15-20H2,1-8H3,(H,34,39)(H ,35,40)(H,36,41)(H,37,42) /t21-,23+,24-,25+,27+/m1/ s1; SNZMLKYHPQYHPN-DPURIWRLSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C) (C)C)NC(=O)OC(C)(C)C; CCOC(=O)CC[CH](C[C H]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[C H](NC(=O)OC(C)(C)C)[CH](C)OC(C)(C)C; CCO C(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC (=O)C(C(C)OC(C)(C)C)NC(=O)OC(C)(C)C; O=C (OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NC C1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C; C COC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@ H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C) C)[C@@H](C)OC(C)(C)C |
N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| 21675 | G87 CHEMBL2288020 ZINC000002382739 |
1 | C14 H13 Cl2 N5 O4 S | InChI=1S/C14H13Cl2N5O4S/c 1-7-4-5-8(15)12(11(7)16)2 0-26(22,23)14-18-13-17-9( 24-2)6-10(25-3)21(13)19-1 4/h4-6,20H,1-3H3; VGHPMIFEKOFHHQ-UHFFFAOYSA-N |
Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2) OC)OC)Cl; c2(nc1n(c(cc(OC)n1)OC)n2)S(Nc3 c(c(C)ccc3Cl)Cl)(=O)=O; COc1cc(OC)n2nc(n c2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl |
Metosulam; N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide |
| 21676 | G88 CHEMBL189217 ZINC000013470225 |
4 | C6 H11 O7 P | InChI=1S/C6H11O7P/c7-5(8) 2-1-4(6(9)10)3-14(11,12)1 3/h4H,1-3H2,(H,7,8)(H,9,1 0)(H2,11,12,13)/t4-/m1/s1; ISEYJGQFXSTPMQ-SCSAIBSYSA-N |
C(CC(=O)O)C(CP(=O)(O)O)C(=O)O; OC(=O)CC[ CH](C[P](O)(O)=O)C(O)=O; O=P(O)(O)CC(C(= O)O)CCC(=O)O; C(CC(=O)O)[C@H](CP(=O)(O)O )C(=O)O; OC(=O)CC[C@H](C[P](O)(O)=O)C(O) =O |
(2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID |
| 21677 | G89 CHEMBL1817686 ZINC000072113044 |
2 | C29 H40 N2 O8 S | InChI=1S/C29H40N2O8S/c1-1 9(2)16-31(40(35,36)23-11- 9-21(37-3)10-12-23)17-26( 32)25(13-20-7-5-4-6-8-20) 30-29(34)39-22-14-24-27(3 3)18-38-28(24)15-22/h4-12 ,19,22,24-28,32-33H,13-18 H2,1-3H3,(H,30,34)/t22-,2 4-,25+,26-,27+,28-/m1/s1; LJPOEDMTSRUIGG-RVSUYJHDSA-N |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O )O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3O)O)S (=O)(=O)c4ccc(cc4)OC; CC(C)CN(CC(C(Cc1cc ccc1)NC(=O)OC2CC3C(C2)OCC3O)O)S(=O)(=O)c 4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N(CC (C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C @H]3C[C@H]4OC[C@H](O)[C@H]4C3; O=S(=O)(c 1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2 C(OCC2O)C3)Cc4ccccc4; COc1ccc(cc1)[S](=O )(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC( =O)O[CH]3C[CH]4OC[CH](O)[CH]4C3 |
(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 21678 | G8A CHEMBL2313158 ZINC000095598155 |
1 | C15 H15 I N4 O6 S | InChI=1S/C15H15IN4O6S/c1- 3-26-13(21)9-6-4-5-7-10(9 )27(23,24)20-15(22)19-14- 17-11(16)8-12(18-14)25-2/ h4-8H,3H2,1-2H3,(H2,17,18 ,19,20,22); MBKBRLAPOVKBPR-UHFFFAOYSA-N |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc( n2)I)OC; CCOC(=O)c1ccccc1[S](=O)(=O)NC(= O)Nc2nc(I)cc(OC)n2; c1(nc(nc(OC)c1)NC(=O )NS(c2ccccc2C(OCC)=O)(=O)=O)I |
ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate; iodomuron methyl |
| 21679 | G8B CHEMBL2177175 ZINC000043053299 |
2 | C23 H26 N6 O4 S | InChI=1S/C23H26N6O4S/c1-2 8-11-13-29(14-12-28)34(31 ,32)17-9-7-16(8-10-17)19- 15-25-22(24)21(26-19)23(3 0)27-18-5-3-4-6-20(18)33- 2/h3-10,15H,11-14H2,1-2H3 ,(H2,24,25)(H,27,30); VUQAIGCULONGGN-UHFFFAOYSA-N |
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3 )C(=O)Nc4ccccc4OC)N; COc1ccccc1NC(=O)c2n c(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4 |
3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide |
| 21680 | G8C | 2 | C21 H42 N O8 P | InChI=1S/C21H42NO8P/c1-3- 5-7-9-11-13-20(23)27-17-1 9(18-29-31(25,26)28-16-15 -22)30-21(24)14-12-10-8-6 -4-2/h19H,3-18,22H2,1-2H3 ,(H,25,26)/t19-/m1/s1; UNACBKDVIYEXSL-LJQANCHMSA-N |
CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC CCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN )OC(=O)CCCCCCC; CCCCCCCC(=O)OC[CH](CO[P] (O)(=O)OCCN)OC(=O)CCCCCCC; CCCCCCCC(=O)O C[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC |
1,2-Dioctanoyl-SN-Glycero-3-Phosphoethanolamine |
| 21681 | G8D ZINC000087529140 |
1 | C10 H15 N5 O12 P2 | InChI=1S/C10H15N5O12P2/c1 1-9-13-6-3(7(18)14-9)12-1 0(19)15(6)8-5(17)4(16)2(2 6-8)1-25-29(23,24)27-28(2 0,21)22/h2,4-5,8,16-17H,1 H2,(H,12,19)(H,23,24)(H2, 20,21,22)(H3,11,13,14,18) /t2-,4-,5-,8-/m1/s1; PQVZQFDCRLHZRP-UMMCILCDSA-N |
C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O) O)O)OP(=O)(O)OP(=O)(O)O; C([C@@H]1[C@H]( [C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2 =O)O)O)OP(=O)(O)OP(=O)(O)O; NC1=NC2=C(NC (=O)N2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)( O)=O)[C@@H](O)[C@H]3O)C(=O)N1; NC1=NC2=C (NC(=O)N2[CH]3O[CH](CO[P](O)(=O)O[P](O)( O)=O)[CH](O)[CH]3O)C(=O)N1 |
[(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate; 8-oxoguanosine-5'-diphosphate |
| 21682 | G8E CHEMBL2177165 ZINC000038469830 |
2 | C20 H20 N6 O4 S | InChI=1S/C20H20N6O4S/c21- 19-18(20(27)24-15-2-1-7-2 2-12-15)25-17(13-23-19)14 -3-5-16(6-4-14)31(28,29)2 6-8-10-30-11-9-26/h1-7,12 -13H,8-11H2,(H2,21,23)(H, 24,27); XNDBMYMVADOBNP-UHFFFAOYSA-N |
c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(= O)(=O)N4CCOCC4)N; Nc1ncc(nc1C(=O)Nc2cccn c2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4 |
3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide |
| 21683 | G8F ZINC000012359521 |
1 | C7 H9 N O3 S | InChI=1S/C7H9NO3S/c1-11-6 -3-2-4-7(5-6)12(8,9)10/h2 -5H,1H3,(H2,8,9,10); VBKIEQKVSHDVGH-UHFFFAOYSA-N |
COc1cccc(c1)S(=O)(=O)N; COc1cccc(c1)[S]( N)(=O)=O |
3-methoxybenzenesulfonamide |
| 21684 | G8G | 1 | C12 H20 N4 O8 P2 S | InChI=1S/C12H20N4O8P2S/c1 -8(11(27)3-4-23-26(21,22) 24-25(18,19)20)16(7-17)6- 10-5-14-9(2)15-12(10)13/h 5,7,27H,3-4,6H2,1-2H3,(H, 21,22)(H2,13,14,15)(H2,18 ,19,20)/b11-8-; ODQNREFTECDKDB-FLIBITNWSA-N |
Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O P(=O)(O)O)\S)/C; Cc1ncc(c(n1)N)CN(C=O)C( =C(CCOP(=O)(O)OP(=O)(O)O)S)C; Cc1ncc(CN( C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c (N)n1; Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O )(=O)O[P](O)(O)=O)c(N)n1; S/C(CCOP(OP(O) (O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C |
(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
| 21685 | G8H ZINC000009321981 |
12 | C17 H14 N2 O | InChI=1S/C17H14N2O/c20-17 (19-16-7-3-4-10-18-16)12- 13-8-9-14-5-1-2-6-15(14)1 1-13/h1-11H,12H2,(H,18,19 ,20); KXZCFXKLOSDNKK-UHFFFAOYSA-N |
O=C(Cc1ccc2ccccc2c1)Nc3ccccn3; c1ccc2cc( ccc2c1)CC(=O)Nc3ccccn3 |
2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide |
| 21686 | G8I | 6 | C6 H12 O3 | InChI=1S/C6H12O3/c1-6(2,3 )4(7)5(8)9/h4,7H,1-3H3,(H ,8,9)/t4-/m1/s1; FWVNWTNCNWRCOU-SCSAIBSYSA-N |
CC(C)(C)C(C(=O)O)O; CC(C)(C)[C@@H](C(=O) O)O; O=C(O)C(O)C(C)(C)C; CC(C)(C)[CH](O) C(O)=O; CC(C)(C)[C@H](O)C(O)=O |
(2S)-2-hydroxy-3,3-dimethylbutanoic acid |
| 21687 | G8J ZINC000299853766 |
2 | C22 H23 N5 O | InChI=1S/C22H23N5O/c1-4-1 9-17(21(23)27-22(24)26-19 )7-5-14(2)18-13-16(6-8-20 (18)28-3)15-9-11-25-12-10 -15/h6,8-14H,4H2,1-3H3,(H 4,23,24,26,27)/t14-/m0/s1; PPKWGSTVAQFAGZ-AWEZNQCLSA-N |
CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC )c3ccncc3; CCc1nc(N)nc(N)c1C#C[CH](C)c2c c(ccc2OC)c3ccncc3; CCc1nc(N)nc(N)c1C#C[C @H](C)c2cc(ccc2OC)c3ccncc3; c3(CC)c(C#CC (c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N; C Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3cc ncc3 |
6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine |
| 21688 | G8K CHEMBL4591755 |
4 | C21 H19 N3 O4 | InChI=1S/C21H19N3O4/c1-26 -17-9-12(10-18(27-2)20(17 )28-3)19(25)16-11-23-21(2 4-16)14-5-4-6-15-13(14)7- 8-22-15/h4-11,22H,1-3H3,( H,23,24); WDMPGPZDSGODDF-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc c4[nH]ccc34; COc1cc(cc(c1OC)OC)C(=O)c2c[ nH]c(n2)c3cccc4c3cc[nH]4; COc1c(OC)cc(cc 1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4 |
[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone |
| 21689 | G8L CHEMBL268809 ZINC000000275697 |
1 | C9 H8 N2 O2 S | InChI=1S/C9H8N2O2S/c10-14 (12,13)8-5-1-3-7-4-2-6-11 -9(7)8/h1-6H,(H2,10,12,13 ); ZTYZEUXZHGOXRT-UHFFFAOYSA-N |
c1cc2cccnc2c(c1)S(=O)(=O)N; N[S](=O)(=O) c1cccc2cccnc12 |
quinoline-8-sulfonamide |
| 21690 | G8M CHEMBL384474 |
3 | C7 H11 N O4 | InChI=1S/C7H11NO4/c8-5(7( 11)12)3-1-2-4(3)6(9)10/h3 -5H,1-2,8H2,(H,9,10)(H,11 ,12)/t3-,4+,5+/m1/s1; SRAFHGOPGVYULO-WISUUJSJSA-N |
C1CC(C1C(C(=O)O)N)C(=O)O; N[C@@H]([C@@H] 1CC[C@@H]1C(O)=O)C(O)=O; O=C(O)C(N)C1CCC 1C(=O)O; C1C[C@@H]([C@@H]1[C@@H](C(=O)O) N)C(=O)O; N[CH]([CH]1CC[CH]1C(O)=O)C(O)= O |
(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxylic acid; (2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine |
| 21691 | G8N CHEMBL2177179 ZINC000038659926 |
1 | C19 H26 N6 O4 S | InChI=1S/C19H26N6O4S/c1-2 4-8-10-25(11-9-24)30(27,2 8)15-5-3-14(4-6-15)16-13- 22-18(20)17(23-16)19(26)2 1-7-12-29-2/h3-6,13H,7-12 H2,1-2H3,(H2,20,22)(H,21, 26); UGPIRDVEWKQIDA-UHFFFAOYSA-N |
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3 )C(=O)NCCOC)N; COCCNC(=O)c1nc(cnc1N)c2cc c(cc2)[S](=O)(=O)N3CCN(C)CC3 |
3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide |
| 21692 | G8O | 3 | C13 H12 O4 S | InChI=1S/C13H12O4S/c1-16- 10-7-11(17-2)9(13(14)15)6 -8(10)12-4-3-5-18-12/h3-7 H,1-2H3,(H,14,15); VAKYPMHQCMQOCN-UHFFFAOYSA-N |
COc1cc(OC)c(cc1C(O)=O)c2sccc2; COc1cc(c( cc1c2cccs2)C(=O)O)OC |
2,4-dimethoxy-5-thiophen-2-yl-benzoic acid |
| 21693 | G8Q | 1 | C16 H28 N2 O3 S | InChI=1S/C16H28N2O3S/c1-1 6(2,3)21-15(20)18(4)13(14 (19)17-10-11-22)12-8-6-5- 7-9-12/h5-9,13-15,17,19-2 0,22H,10-11H2,1-4H3/t13-, 14+,15+/m0/s1; HBKOTEFSPJNGLF-RRFJBIMHSA-N |
CC(C)(C)O[C@H](N(C)[C@@H](c1ccccc1)[C@H] (NCCS)O)O; CN([C@H](O)OC(C)(C)C)[C@H]([C @@H](O)NCCS)c1ccccc1; CC(C)(C)OC(N(C)C(c 1ccccc1)C(NCCS)O)O; CN([CH](O)OC(C)(C)C) [CH]([CH](O)NCCS)c1ccccc1 |
(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol |
| 21694 | G8R | 2 | C33 H42 N4 O7 S2 | InChI=1S/C33H42N4O7S2/c1- 19(2)16-37(46(40,41)23-10 -11-26-30(15-23)45-32(35- 26)34-21-8-9-21)17-28(38) 27(12-20-6-4-3-5-7-20)36- 33(39)44-29-14-22-13-24-2 5(29)18-42-31(24)43-22/h3 -7,10-11,15,19,21-22,24-2 5,27-29,31,38H,8-9,12-14, 16-18H2,1-2H3,(H,34,35)(H ,36,39)/t22-,24+,25+,27-, 28+,29-,31+/m0/s1; QVXBJENHAYPWAW-XGNLSKQLSA-N |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C @H]2C[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4O3)O) S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)C N(CC(C(Cc1ccccc1)NC(=O)OC2CC3CC4C2COC4O3 )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC( C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C @H]2C[C@@H]3C[C@H]4[C@H](OC[C@@H]24)O3)[ S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5; O=C(OC1 CC2CC3C(O2)OCC31)NC(Cc1ccccc1)C(O)CN(CC( C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1; CC(C )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C [CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c 5ccc6nc(NC7CC7)sc6c5 |
(1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| 21695 | G8S CHEMBL3140256 ZINC000098208928 |
1 | C37 H41 Cl N4 | InChI=1S/C37H41ClN4/c1-39 (2)35-20-24-41(25-21-35)2 8-32-12-8-30(9-13-32)6-4- 5-7-31-10-14-33(15-11-31) 29-42-26-22-37(23-27-42)4 0(3)36-18-16-34(38)17-19- 36/h8-27H,4-7,28-29H2,1-3 H3/q+2; YOFBQJDVODUYIM-UHFFFAOYSA-N |
CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc (cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1; CN(C) c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[ n+]4ccc(cc4)N(C)c5ccc(cc5)Cl; Clc1ccc(cc 1)N(c2cc[n+](cc2)Cc3ccc(cc3)CCCCc4ccc(cc 4)C[n+]5ccc(N(C)C)cc5)C |
4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium |
| 21696 | G8T | 1 | C17 H21 N O S | InChI=1S/C17H21NOS/c1-17( 16(19)18-12-13-20,14-8-4- 2-5-9-14)15-10-6-3-7-11-1 5/h2-11,16,18-20H,12-13H2 ,1H3/t16-/m0/s1; KDPCPEKIGGUZRH-INIZCTEOSA-N |
CC(c1ccccc1)(c2ccccc2)[C@@H](NCCS)O; CC( [C@H](O)NCCS)(c1ccccc1)c2ccccc2; CC(c1cc ccc1)(c2ccccc2)C(NCCS)O; CC([CH](O)NCCS) (c1ccccc1)c2ccccc2 |
(1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol |
| 21697 | G8U ZINC000145009085 |
4 | C20 H15 Cl F3 N O4 | InChI=1S/C20H15ClF3NO4/c1 -11-18(21)19(27)17(16(10- 26)25-11)12-5-7-13(8-6-12 )28-14-3-2-4-15(9-14)29-2 0(22,23)24/h2-9,26H,10H2, 1H3,(H,25,27); YYKKTOLSPFTXSV-UHFFFAOYSA-N |
Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC (F)(F)F)O)Cl; Clc1c(O)c(c(nc1C)CO)c3ccc( Oc2cccc(OC(F)(F)F)c2)cc3; Cc1nc(CO)c(c(O )c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2 |
3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol |
| 21698 | G8V CHEMBL1197684 ZINC000004399822 |
1 | C14 H17 N2 | InChI=1S/C14H17N2/c1-15(2 )14-8-10-16(11-9-14)12-13 -6-4-3-5-7-13/h3-11H,12H2 ,1-2H3/q+1; WFCLXYFMXYSPQT-UHFFFAOYSA-N |
CN(C)c1cc[n+](cc1)Cc2ccccc2; N(c1cc[n+]( cc1)Cc2ccccc2)(C)C; CN(C)c1cc[n+](Cc2ccc cc2)cc1 |
1-benzyl-4-(dimethylamino)pyridinium |
| 21699 | G8W CHEMBL4292853 |
1 | C17 H21 F N4 O8 | InChI=1S/C17H21FN4O8/c18- 12-6-4-9(8-19-12)20-13(23 )3-1-2-10(15(26)27)21-17( 30)22-11(16(28)29)5-7-14( 24)25/h4,6,8,10-11H,1-3,5 ,7H2,(H,20,23)(H,24,25)(H ,26,27)(H,28,29)(H2,21,22 ,30)/t10-,11-/m0/s1; OAJLMFWIFAWMDP-QWRGUYRKSA-N |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1c cc(F)nc1)C(O)=O)C(O)=O; c1cc(ncc1NC(=O)C CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F; c 1cc(ncc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C @@H](CCC(=O)O)C(=O)O)F; OC(=O)CC[CH](NC( =O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O )=O |
(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid |
| 21700 | G8X ZINC000004521590 |
4 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-3-1-2 -6-4(3)5(8)9/h3-4,6-7H,1- 2H2,(H,8,9)/t3-,4+/m1/s1; BJBUEDPLEOHJGE-DMTCNVIQSA-N |
C1CNC(C1O)C(=O)O; O[CH]1CCN[CH]1C(O)=O; C1CN[C@@H]([C@@H]1O)C(=O)O; O[C@@H]1CCN[ C@@H]1C(O)=O |
(2~{S},3~{R})-3-oxidanylpyrrolidine-2-carboxylic acid |
| 21701 | G8Y CHEMBL4464058 |
4 | C29 H28 F N O5 | InChI=1S/C29H28FNO5/c30-1 5-18-16-31(17-18)10-12-34 -22-5-1-19(2-6-22)29-28-2 4(23-7-3-21(33)14-27(23)3 6-29)9-11-35-26-13-20(32) 4-8-25(26)28/h1-8,13-14,1 8,29,32-33H,9-12,15-17H2/ t29-/m1/s1; OXWBLBDJUUJFFV-GDLZYMKVSA-N |
c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc 5O2)O)OCCN6CC(C6)CF; c1cc(ccc1[C@@H]2C3= C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC( C6)CF; Oc1ccc2c(OCCC3=C2[C@H](Oc4cc(O)cc c34)c5ccc(OCCN6CC(CF)C6)cc5)c1; Oc1ccc2c (OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6C C(CF)C6)cc5)c1; c2c(OCCN1CC(C1)CF)ccc(c2 )C6C3=C(CCOc4c3ccc(c4)O)c5ccc(O)cc5O6 |
(8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol |
| 21702 | G8Z CHEMBL3798866 ZINC000653851576 |
9 | C10 H18 O6 | InChI=1S/C10H18O6/c1-3-4- 15-10-8(13)7(12)9(14-2)6( 5-11)16-10/h3,6-13H,1,4-5 H2,2H3/t6-,7-,8+,9-,10+/m 1/s1; VOIKDSWIMJSKCR-SPFKKGSWSA-N |
COC1C(OC(C(C1O)O)OCC=C)CO; CO[C@@H]1[C@H ](O[C@@H]([C@H]([C@H]1O)O)OCC=C)CO; CO[C @H]1[C@H](O)[C@H](O)[C@@H](OCC=C)O[C@@H] 1CO; CO[CH]1[CH](O)[CH](O)[CH](OCC=C)O[C H]1CO |
prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside; Allyl-Alpha-4-Methyl-Mannoside; prop-2-en-1-yl 4-O-methyl-alpha-D-mannoside; prop-2-en-1-yl 4-O-methyl-D-mannoside; prop-2-en-1-yl 4-O-methyl-mannoside |
| 21703 | G90 ZINC000004212206 |
2 | C22 H25 N3 O2 | InChI=1S/C22H25N3O2/c1-22 (2,11-17-13-24-20-9-5-4-8 -19(17)20)25-14-18(26)15- 27-21-10-6-3-7-16(21)12-2 3/h3-10,13,18,24-26H,11,1 4-15H2,1-2H3/t18-/m0/s1; FBMYKMYQHCBIGU-SFHVURJKSA-N |
CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccc cc3C#N)O; CC(C)(Cc1c[nH]c2c1cccc2)NCC(CO c3ccccc3C#N)O; N#Cc3ccccc3OCC(O)CNC(C)(C )Cc2c1ccccc1nc2; CC(C)(Cc1c[nH]c2ccccc12 )NC[C@H](O)COc3ccccc3C#N; CC(C)(Cc1c[nH] c2ccccc12)NC[CH](O)COc3ccccc3C#N |
2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile; BUCINDOLOL |
| 21704 | G91 CHEMBL4437985 |
2 | C29 H28 F N O5 | InChI=1S/C29H28FNO5/c30-1 5-18-16-31(17-18)10-12-34 -22-5-1-19(2-6-22)29-28-2 4(23-7-3-21(33)14-27(23)3 6-29)9-11-35-26-13-20(32) 4-8-25(26)28/h1-8,13-14,1 8,29,32-33H,9-12,15-17H2/ t29-/m0/s1; OXWBLBDJUUJFFV-LJAQVGFWSA-N |
c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc 5O2)O)OCCN6CC(C6)CF; c1cc(ccc1[C@H]2C3=C (CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C 6)CF; Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc3 4)c5ccc(OCCN6CC(CF)C6)cc5)c1; Oc1ccc2c(O CCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6C C(CF)C6)cc5)c1; c1c(ccc(c1)C5C2=C(CCOc3c 2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF |
(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol |
| 21705 | G92 CHEMBL4535758 |
1 | C23 H22 F3 N3 O4 | InChI=1S/C23H22F3N3O4/c1- 31-19-11-17-18(12-20(19)3 2-2)27-13-28-21(17)14-7-9 -29(10-8-14)22(30)15-3-5- 16(6-4-15)33-23(24,25)26/ h3-6,11-14H,7-10H2,1-2H3; SRRBAUZQZOASOY-UHFFFAOYSA-N |
COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc (cc4)OC(F)(F)F; COc1cc2ncnc(C3CCN(CC3)C( =O)c4ccc(OC(F)(F)F)cc4)c2cc1OC |
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone |
| 21706 | G93 CHEMBL494089 DB12745 ZINC000034285211 |
3 | C21 H27 N7 O3 | InChI=1S/C21H27N7O3/c1-4- 28-18-15(30-12-13-6-5-9-2 3-10-13)11-24-14(7-8-21(2 ,3)29)16(18)25-20(28)17-1 9(22)27-31-26-17/h11,13,2 3,29H,4-6,9-10,12H2,1-3H3 ,(H2,22,27)/t13-/m0/s1; KGPGFQWBCSZGEL-ZDUSSCGKSA-N |
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C )(C)O)c4nonc4N; CCn1c(nc2c(ncc(OC[CH]3CC CNC3)c12)C#CC(C)(C)O)c4nonc4N; n1onc(N)c 1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C) C; CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C )O)OCC4CCCNC4; CCn1c2c(cnc(c2nc1c3c(non3 )N)C#CC(C)(C)O)OC[C@H]4CCCNC4 |
4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol; GSK690693 |
| 21707 | G94 CHEMBL1834488 DB18023 ZINC000072124809 |
1 | C19 H21 N5 O6 S | InChI=1S/C19H21N5O6S/c20- 19-23-15-11(16(27)24-19)8 -9(21-15)2-1-3-10-4-6-13( 31-10)17(28)22-12(18(29)3 0)5-7-14(25)26/h4,6,8,12H ,1-3,5,7H2,(H,22,28)(H,25 ,26)(H,29,30)(H4,20,21,23 ,24,27)/t12-/m0/s1; WMBYSCVMFMNUQV-LBPRGKRZSA-N |
NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H]( CCC(O)=O)C(O)=O)[nH]c2N1; N2c3nc(CCCc1sc (C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N) =O; c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N) C(=O)N[C@@H](CCC(=O)O)C(=O)O; c1cc(sc1CC Cc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O )O)C(=O)O; NC1=NC(=O)c2cc(CCCc3sc(cc3)C( =O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1 |
N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| 21708 | G95 DB07812 ZINC000039187982 |
2 | C20 H18 N4 O S | InChI=1S/C20H18N4OS/c21-1 2-16(13-4-2-1-3-5-13)24-2 0(25)18-7-6-17(26-18)14-8 -10-22-19-15(14)9-11-23-1 9/h1-11,16H,12,21H2,(H,22 ,23)(H,24,25)/t16-/m1/s1; TWYNGDRSMHRPSY-MRXNPFEDSA-N |
c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3c c[nH]4; NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH ]ccc23)c4ccccc4; c1ccc(cc1)[C@@H](CN)NC( =O)c2ccc(s2)c3ccnc4c3cc[nH]4; NC[C@@H](N C(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4; O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc 4)CN |
N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide |
| 21709 | G96 CHEMBL1098938 ZINC000034285194 |
8 | C24 H27 N7 O3 | InChI=1S/C24H27N7O3/c1-4- 31-18-13-19(33-14-16(25)1 2-15-8-6-5-7-9-15)27-17(1 0-11-24(2,3)32)20(18)28-2 3(31)21-22(26)30-34-29-21 /h5-9,13,16,32H,4,12,14,2 5H2,1-3H3,(H2,26,30)/t16- /m1/s1; YFXZFROOGCONFB-MRXNPFEDSA-N |
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O) OC[C@@H](Cc4ccccc4)N; CCn1c2cc(OC[CH](N) Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N; CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)( C)O)c2nc1c4nonc4N; CCn1c2cc(nc(c2nc1c3c( non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N; n1on c(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4 C#CC(O)(C)C |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
| 21710 | G97 CHEMBL1232944 ZINC000058638906 |
3 | C20 H16 N6 O | InChI=1S/C20H16N6O/c1-2-1 8(27)22-14-8-9-15-16(12-1 4)23-19(13-6-4-3-5-7-13)2 5-20(15)24-17-10-11-21-26 -17/h2-12H,1H2,(H,22,27)( H2,21,23,24,25,26); DBXZXNJCPSGVAC-UHFFFAOYSA-N |
O=C(\C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4n ncc4; C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc 2c1)c4ccccc4; C=CC(=O)Nc1ccc2c(c1)nc(nc2 Nc3cc[nH]n3)c4ccccc4 |
N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide; N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acrylamide |
| 21711 | G98 ZINC000263620726 |
8 | C24 H29 N7 O3 | InChI=1S/C24H29N7O3/c1-4- 31-17-14-19(33-18(11-13-2 5)15-8-6-5-7-9-15)27-16(1 0-12-24(2,3)32)20(17)28-2 3(31)21-22(26)30-34-29-21 /h5-9,14,18,29-30,32H,4,1 1,13,25-26H2,1-3H3/t18-/m 0/s1; LYSNCXJOXXQEIU-SFHVURJKSA-N |
CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C) (C)O)c2nc1C4=C(N)NON4; CCn1c2cc(nc(c2nc1 C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4; CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)( C)O)c2nc1C4=C(N)NON4; CCn1c2cc(nc(c2nc1C 3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccc cc4; OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(n c23)C=4NONC=4N)CC)(C)C |
4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
| 21712 | G9A CHEMBL557347 ZINC000000160274 |
2 | C5 H6 O4 | InChI=1S/C5H6O4/c6-4(7)2- 1-3-5(8)9/h1-2H,3H2,(H,6, 7)(H,8,9)/b2-1+; XVOUMQNXTGKGMA-OWOJBTEDSA-N |
O=C(O)\C=C\CC(=O)O; OC(=O)C/C=C/C(O)=O; C(C=CC(=O)O)C(=O)O; OC(=O)CC=CC(O)=O; C( /C=C/C(=O)O)C(=O)O |
(2E)-pent-2-enedioic acid; Glutaconic acid |
| 21713 | G9B ZINC000263620649 |
2 | C29 H31 N9 O | InChI=1S/C29H31N9O/c1-3-2 6(39)33-20-7-6-8-22(15-20 )38-25-10-5-4-9-23(25)35- 29(38)27-28(30)31-17-24(3 4-27)19-16-32-37(18-19)21 -11-13-36(2)14-12-21/h4-1 0,15-18,21H,3,11-14H2,1-2 H3,(H2,30,31)(H,33,39); KKUKNIKTWVWHBF-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4nc(cnc4 N)c5cnn(c5)C6CCN(C)CC6; CCC(=O)Nc1cccc(c 1)n2c3ccccc3nc2c4c(ncc(n4)c5cnn(c5)C6CCN (CC6)C)N; O=C(Nc1cccc(c1)n2c6ccccc6nc2c5 nc(c3cn(nc3)C4CCN(C)CC4)cnc5N)CC |
N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide |
| 21714 | G9C | 2 | C24 H18 F3 N3 O | InChI=1S/C24H18F3N3O/c1-1 5(21-7-2-3-12-28-21)30-23 (31)18-13-17-5-4-6-20(22( 17)29-14-18)16-8-10-19(11 -9-16)24(25,26)27/h2-15H, 1H3,(H,30,31)/t15-/m0/s1; FUKXXBXVSANFJK-HNNXBMFYSA-N |
C[CH](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)( F)F)c1)c4ccccn4; CC(c1ccccn1)NC(=O)c2cc3 cccc(c3nc2)c4ccc(cc4)C(F)(F)F; C[C@@H](c 1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4) C(F)(F)F; C[C@H](NC(=O)c1cnc2c(cccc2c3cc c(cc3)C(F)(F)F)c1)c4ccccn4 |
N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide |
| 21715 | G9D ZINC000058638448 |
2 | C15 H16 N4 O2 | InChI=1S/C15H16N4O2/c20-1 5-10-2-1-3-12-14(10)11(8- 16-12)13(17-18-15)9-19-4- 6-21-7-5-19/h1-3,8,16H,4- 7,9H2,(H,18,20); VLZMFVRHOYPDFA-UHFFFAOYSA-N |
c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4; O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34 |
3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one |
| 21716 | G9E CHEMBL4469661 |
1 | C22 H21 F3 N4 O3 | InChI=1S/C22H21F3N4O3/c1- 31-14-2-5-17-19(11-14)27- 12-28-20(17)13-6-8-29(9-7 -13)21(30)16-4-3-15(10-18 (16)26)32-22(23,24)25/h2- 5,10-13H,6-9,26H2,1H3; UCMVZMXGBOBQEZ-UHFFFAOYSA-N |
COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(O C(F)(F)F)cc4N; COc1ccc2c(c1)ncnc2C3CCN(C C3)C(=O)c4ccc(cc4N)OC(F)(F)F |
[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone |
| 21717 | G9F CHEMBL480613 ZINC000013858436 |
2 | C21 H24 N4 O2 | InChI=1S/C21H24N4O2/c1-24 (2)12-4-14-27-16-9-7-15(8 -10-16)20-23-18-6-3-5-17- 19(18)25(20)13-11-22-21(1 7)26/h3,5-10H,4,11-14H2,1 -2H3,(H,22,26); MTJCJUPJHXRBGL-UHFFFAOYSA-N |
CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O ; CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn 2c34 |
2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one; 1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6 |
| 21718 | G9G CHEMBL105995 ZINC000003815859 |
2 | C17 H18 N4 O | InChI=1S/C17H18N4O/c1-20- 8-10-21(11-9-20)15-7-6-14 -16(19-15)12-4-2-3-5-13(1 2)17(22)18-14/h2-7H,8-11H 2,1H3,(H,18,22); YRVTWLAUEOBDFG-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(n2)-c4ccccc4C(=O)N3; CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2 |
2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5H)-one |
| 21719 | G9H ZINC000013858429 |
1 | C13 H16 N4 O | InChI=1S/C13H16N4O/c1-16( 2)8-11-15-10-5-3-4-9-12(1 0)17(11)7-6-14-13(9)18/h3 -5H,6-8H2,1-2H3,(H,14,18); QRQMULXVGGGLGB-UHFFFAOYSA-N |
CN(C)Cc1nc2cccc3C(=O)NCCn1c23; CN(C)Cc1n c2cccc3c2n1CCNC3=O |
2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one; 1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one |
| 21720 | G9I ZINC000013858443 |
1 | C23 H26 N4 O | InChI=1S/C23H26N4O/c28-23 -19-4-3-5-20-22(19)27(15- 12-24-23)21(25-20)11-10-1 7-6-8-18(9-7-17)16-26-13- 1-2-14-26/h3-9H,1-2,10-16 H2,(H,24,28); FBCLRDYKHNGUET-UHFFFAOYSA-N |
c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5 CCCC5; O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)n c5cccc1c25 |
2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one; 1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one |
| 21721 | G9J | 11 | C22 H17 I O3 | InChI=1S/C22H17IO3/c1-13- 19-12-18(25)9-10-20(19)26 -22(14-5-7-16(23)8-6-14)2 1(13)15-3-2-4-17(24)11-15 /h2-12,22,24-25H,1H3/t22- /m0/s1; RWKXMXMLZHFKIZ-QFIPXVFZSA-N |
CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c 4cccc(O)c4; CC=1c4c(OC(C=1c2cc(ccc2)O)c3 ccc(cc3)I)ccc(c4)O; CC1=C(C(Oc2c1cc(cc2) O)c3ccc(cc3)I)c4cccc(c4)O; CC1=C([CH](Oc 2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4; CC1 =C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cc cc(c4)O |
(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol |
| 21722 | G9K CHEMBL4175942 |
4 | C21 H15 N3 O4 | InChI=1S/C21H15N3O4/c1-26 -17-8-12(9-18-20(17)28-7- 6-27-18)19(25)16-11-23-21 (24-16)14-10-22-15-5-3-2- 4-13(14)15/h2-11,22H,1H3, (H,23,24); MUEAWGZGNIDGNE-UHFFFAOYSA-N |
COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[ nH]c5c4cccc5; COc2c1c(OC=CO1)cc(c2)C(c3c nc(n3)c5c4c(cccc4)nc5)=O; COc1cc(cc2OC=C Oc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45 |
[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone |
| 21723 | G9L CHEMBL84096 ZINC000013536336 |
3 | C20 H24 F N3 O2 | InChI=1S/C20H24FN3O2/c21- 14-4-5-15-16(12-14)20(26) 22-18-6-11-24(13-17(15)18 )19(25)7-10-23-8-2-1-3-9- 23/h4-5,12H,1-3,6-11,13H2 ,(H,22,26); CTOQXIXQHAILCA-UHFFFAOYSA-N |
Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O )c2c1; c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(= O)CCN4CCCCC4 |
8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one |
| 21724 | G9M CHEMBL1194010 ZINC000003815860 |
2 | C23 H27 N5 O2 | InChI=1S/C23H27N5O2/c29-2 1(15-27-13-9-16(10-14-27) 28-11-3-4-12-28)25-20-8-7 -19-22(26-20)17-5-1-2-6-1 8(17)23(30)24-19/h1-2,5-8 ,16H,3-4,9-15H2,(H,24,30) (H,25,26,29); XEKQXWYAIADGIV-UHFFFAOYSA-N |
O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5cc ccc5c4n3; c1ccc2c(c1)-c3c(ccc(n3)NC(=O)C N4CCC(CC4)N5CCCC5)NC2=O |
N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide |
| 21725 | G9N ZINC000003034976 |
1 | C23 H22 Cl2 N2 O3 S | InChI=1S/C23H22Cl2N2O3S/c 1-30-19-10-9-17(14-18(19) 25)27(21(28)15-24)22(20-8 -5-13-31-20)23(29)26-12-1 1-16-6-3-2-4-7-16/h2-10,1 3-14,22H,11-12,15H2,1H3,( H,26,29)/t22-/m1/s1; UNVKYJSNMVDZJE-JOCHJYFZSA-N |
COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3 sccc3)C(=O)CCl; COc1ccc(cc1Cl)N([C@@H](C (=O)NCCc2ccccc2)c3sccc3)C(=O)CCl; COc1cc c(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(= O)CCl; COc1ccc(cc1Cl)N([C@H](c2cccs2)C(= O)NCCc3ccccc3)C(=O)CCl |
(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide |
| 21726 | G9O CHEMBL1894226 ZINC000072141055 |
2 | C14 H29 N O2 | InChI=1S/C14H29NO2/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14(16)15-17/h17H,2-13H2,1 H3,(H,15,16); XHKBEIYZVFBVAM-UHFFFAOYSA-N |
CCCCCCCCCCCCCC(=O)NO | N-oxidanyltetradecanamide |
| 21727 | G9P ZINC000058638488 |
1 | C15 H11 N O5 S | InChI=1S/C15H11NO5S/c17-1 5-9-2-1-3-13-14(9)11(7-16 -15)10-6-8(22(18,19)20)4- 5-12(10)21-13/h1-6,11H,7H 2,(H,16,17)(H,18,19,20)/t 11-/m1/s1; XIIAPOBAFRAUGJ-LLVKDONJSA-N |
c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O) O; O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H ](c2c1)c34; O[S](=O)(=O)c1ccc2Oc3cccc4C( =O)NC[CH](c2c1)c34; c1cc2c3c(c1)Oc4ccc(c c4[C@H]3CNC2=O)S(=O)(=O)O |
(11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid; 1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid |
| 21728 | G9Q CHEMBL311269 ZINC000026475560 |
1 | C23 H25 N O2 | InChI=1S/C23H25NO2/c1-16( 2)24-14-13-23(3,4)20-15-1 8(9-12-21(20)24)6-5-17-7- 10-19(11-8-17)22(25)26/h7 -12,15-16H,13-14H2,1-4H3, (H,25,26); OCMSZODRCJAGHL-UHFFFAOYSA-N |
CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3) C(O)=O; CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(c c3)C(=O)O)(C)C |
4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid |
| 21729 | G9R | 7 | C54 H70 Mg N4 O6 | InChI=1S/C54H71N4O6.Mg/c1 -12-38-34(7)42-27-46-40(2 9-59)36(9)41(56-46)26-43- 35(8)39(51(57-43)49-50(54 (62)63-11)53(61)48-37(10) 44(58-52(48)49)28-45(38)5 5-42)22-23-47(60)64-25-24 -33(6)21-15-20-32(5)19-14 -18-31(4)17-13-16-30(2)3; /h24,26-32,35,39,50H,12-2 3,25H2,1-11H3,(H-,55,56,5 7,58,59,61);/q-1;+2/p-1/b 33-24+;/t31-,32-,35+,39+, 50+;/m1./s1; QXWRYZIMSXOOPY-WXWFEFDWSA-M |
CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C 6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c( C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C )CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C; CCC1= C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C( C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9C CC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C )C=O)C; CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2= C1C=C7N5C8=C([C@@H](C(=O)C8=C7C)C(=O)OC) C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C( \C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C =O)C; CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2 )C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc 4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CC C[CH](C)CCC[CH](C)CCCC(C)C)C |
CHLOROPHYLL D ISOMER |
| 21730 | G9S | 1 | C27 H53 N2 O8 P S | InChI=1S/C27H53N2O8PS/c1- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-24(31)39-21-20 -28-23(30)18-19-29-26(33) 25(32)27(2,3)22-37-38(34, 35)36/h25,32H,4-22H2,1-3H 3,(H,28,30)(H,29,33)(H2,3 4,35,36)/t25-/m1/s1; JSWBEHRITPIXLC-RUZDIDTESA-N |
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@ @H](O)C(C)(C)CO[P](O)(O)=O; C(NC(CCNC(C( C(C)(COP(O)(=O)O)C)O)=O)=O)CSC(CCCCCCCCC CCCCCC)=O; CCCCCCCCCCCCCCCC(=O)SCCNC(=O) CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O; CCCC CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)( C)COP(=O)(O)O)O; CCCCCCCCCCCCCCCC(=O)SCC NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)= O |
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate |
| 21731 | G9U | 2 | C20 H18 Br N O | InChI=1S/C20H18BrNO/c21-1 6-8-9-17-15(12-22-19(17)1 1-16)10-14-6-3-5-13-4-1-2 -7-18(13)20(14)23/h1-2,4, 7-9,11-12,14,22H,3,5-6,10 H2/t14-/m1/s1; UKUKRDMWVWUMNY-CQSZACIVSA-N |
c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4) Br; c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4 c3ccc(c4)Br; Brc1ccc2c(C[CH]3CCCc4ccccc4 C3=O)c[nH]c2c1; Brc1ccc2c(C[C@H]3CCCc4cc ccc4C3=O)c[nH]c2c1 |
(6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one |
| 21732 | G9V CHEMBL4463538 |
3 | C24 H25 N5 O3 | InChI=1S/C24H25N5O3/c1-3- 4-7-29-14-19(17-5-6-25-22 (17)24(29)31)18-12-16(13- 20-21(18)26-15-27(20)2)23 (30)28-8-10-32-11-9-28/h3 ,5-6,12-15,25H,1,4,7-11H2 ,2H3; XJRUWGFZGQNPPD-UHFFFAOYSA-N |
Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]cc c34)C(=O)N5CCOCC5; Cn1cnc2c1cc(cc2C3=CN( C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5; c3 c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n (C)cn4)C(N5CCOCC5)=O |
6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
| 21733 | G9W ZINC000210419930 |
2 | C16 H19 N O2 | InChI=1S/C16H19NO2/c1-9(2 )14-7-13-12(8-19-14)15-10 (3)5-4-6-11(15)16(18)17-1 3/h4-6,9,14H,7-8H2,1-3H3, (H,17,18)/t14-/m1/s1; IJUFQFXULPPVLY-CQSZACIVSA-N |
Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O; Cc1cc cc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O; O=C2c 1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C; CC(C)[ CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2; CC(C)[ C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2 |
(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one |
| 21734 | G9X | 1 | C20 H18 Cl N O | InChI=1S/C20H18ClNO/c21-1 6-8-9-17-15(12-22-19(17)1 1-16)10-14-6-3-5-13-4-1-2 -7-18(13)20(14)23/h1-2,4, 7-9,11-12,14,22H,3,5-6,10 H2/t14-/m1/s1; GVUXLVCNOFJITN-CQSZACIVSA-N |
c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4) Cl; c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4 c3ccc(c4)Cl; Clc1ccc2c(C[CH]3CCCc4ccccc4 C3=O)c[nH]c2c1; Clc1ccc2c(C[C@H]3CCCc4cc ccc4C3=O)c[nH]c2c1 |
(6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one |
| 21735 | G9Y CHEMBL4463398 |
1 | C22 H23 N3 O3 | InChI=1S/C22H23N3O3/c1-2- 3-9-25-15-19(18-7-8-23-20 (18)22(25)27)16-5-4-6-17( 14-16)21(26)24-10-12-28-1 3-11-24/h2,4-8,14-15,23H, 1,3,9-13H2; SMABWKWHQKFGDR-UHFFFAOYSA-N |
C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[ nH]c4C1=O; C=CCCN1C=C(c2cc[nH]c2C1=O)c3c ccc(c3)C(=O)N4CCOCC4; C(N1C(c4c(C(=C1)c2 cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C |
6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
| 21736 | G9Z | 9 | C11 H17 N O8 | InChI=1S/C11H17NO8/c13-4- 7(15)10(18)9(17)6(14)3-12 -5(11(19)20)1-2-8(12)16/h 1-2,5-7,9-10,13-15,17-18H ,3-4H2,(H,19,20)/t5-,6+,7 +,9+,10+/m0/s1; WYIHPABVKQQJFB-SZWOQXJISA-N |
C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O; OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1 [C@@H](C=CC1=O)C(O)=O; OC[CH](O)[CH](O)[ CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O; C1= CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H ]([C@@H](CO)O)O)O)O |
agropinic acid |
| 21737 | GA DB14524 |
4 | Ga | InChI=1S/Ga/q+3; CKHJYUSOUQDYEN-UHFFFAOYSA-N |
[Ga+3] | GALLIUM (III) ION |
| 21738 | GA0 DB07813 ZINC000053683227 |
1 | C20 H24 N4 O3 | InChI=1S/C20H24N4O3/c1-13 (22-18(25)12-21)20(27)24- 10-4-7-17(24)19(26)23-16- 9-8-14-5-2-3-6-15(14)11-1 6/h2-3,5-6,8-9,11,13,17H, 4,7,10,12,21H2,1H3,(H,22, 25)(H,23,26)/t13-,17-/m0/ s1; KCELZXZDIUJGNM-GUYCJALGSA-N |
C[CH](NC(=O)CN)C(=O)N1CCC[CH]1C(=O)Nc2cc c3ccccc3c2; C[C@@H](C(=O)N1CCC[C@H]1C(=O )Nc2ccc3ccccc3c2)NC(=O)CN; CC(C(=O)N1CCC C1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN; C[C@H]( NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccc cc3c2; O=C(Nc2cc1ccccc1cc2)C3N(C(=O)C(NC (=O)CN)C)CCC3 |
GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE; GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE |
| 21739 | GA2 CHEMBL182 DB01004 ZINC000000001505 |
3 | C9 H13 N5 O4 | InChI=1S/C9H13N5O4/c10-9- 12-7-6(8(17)13-9)11-3-14( 7)4-18-5(1-15)2-16/h3,5,1 5-16H,1-2,4H2,(H3,10,12,1 3,17); IRSCQMHQWWYFCW-UHFFFAOYSA-N |
NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1; c1nc2c(n 1COC(CO)CO)N=C(NC2=O)N; O=C2NC(=Nc1c2ncn 1COC(CO)CO)N |
9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE |
| 21740 | GA3 CHEMBL1232952 DB07814 ZINC000003860467 |
9 | C19 H22 O6 | InChI=1S/C19H22O6/c1-9-7- 17-8-18(9,24)5-3-10(17)19 -6-4-11(20)16(2,15(23)25- 19)13(19)12(17)14(21)22/h 4,6,10-13,20,24H,1,3,5,7- 8H2,2H3,(H,21,22)/t10-,11 +,12-,13-,16-,17+,18+,19- /m1/s1; IXORZMNAPKEEDV-OBDJNFEBSA-N |
C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4C C[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O) =O; CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5 )O)C(=O)O)OC2=O)O; C[C@@]12[C@H](C=C[C@@ ]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)( C(=C)C5)O)C(=O)O)OC2=O)O; C[C]12[CH](O)C =C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[ CH]([CH]23)C(O)=O; O=C(O)C5C21CC(O)(\C(= C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45 |
GIBBERELLIN A3; (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid |
| 21741 | GA4 DB07815 ZINC000004102247 |
17 | C19 H24 O5 | InChI=1S/C19H24O5/c1-9-7- 18-8-10(9)3-4-11(18)19-6- 5-12(20)17(2,16(23)24-19) 14(19)13(18)15(21)22/h10- 14,20H,1,3-8H2,2H3,(H,21, 22)/t10-,11-,12+,13-,14-, 17-,18+,19-/m1/s1; RSQSQJNRHICNNH-NFMPGMCNSA-N |
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@ ]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O )O; CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C (=O)O)OC2=O)O; C[C@]12[C@@H](O)CC[C@@]3( OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H] ([C@H]23)C(O)=O; C[C]12[CH](O)CC[C]3(OC1 =O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C (O)=O; O=C(O)C4C21CC(\C(=C)C1)CCC2C35OC( =O)C(C)(C34)C(O)CC5 |
GIBBERELLIN A4 |
| 21742 | GA5 CHEMBL4444545 |
2 | C37 H49 N3 O8 S | InChI=1S/C37H49N3O8S/c1-2 4(2)22-40(49(45,46)28-15- 13-27(47-6)14-16-28)23-34 (42)32(20-25-10-8-7-9-11- 25)38-35(43)26-12-17-29-3 0(21-26)31(18-19-33(29)41 )39-36(44)48-37(3,4)5/h7- 17,21,24,31-34,41-42H,18- 20,22-23H2,1-6H3,(H,38,43 )(H,39,44)/t31-,32+,33+,3 4-/m1/s1; CBAMANYQGALFBH-ALMGMPQLSA-N |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2c cc3c(c2)[C@@H](CC[C@@H]3O)NC(=O)OC(C)(C) C)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[ S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc ccc2)NC(=O)c3ccc4[C@@H](O)CC[C@@H](NC(=O )OC(C)(C)C)c4c3; CC(C)CN(CC(C(Cc1ccccc1) NC(=O)c2ccc3c(c2)C(CCC3O)NC(=O)OC(C)(C)C )O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S ](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2 )NC(=O)c3ccc4[CH](O)CC[CH](NC(=O)OC(C)(C )C)c4c3; O(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC (c3ccc2C(O)CCC(c2c3)NC(=O)OC(C)(C)C)=O)C c4ccccc4)CC(C)C)=O |
tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate |
| 21743 | GA6 CHEMBL4164533 |
4 | C14 H13 N O4 S | InChI=1S/C14H13NO4S/c1-20 (18,19)15-13-7-5-10(6-8-1 3)11-3-2-4-12(9-11)14(16) 17/h2-9,15H,1H3,(H,16,17); DYJLEZXYMJHNOA-UHFFFAOYSA-N |
CS(=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O; C [S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O |
3-[4-(methylsulfonylamino)phenyl]benzoic acid |
| 21744 | GA7 | 2 | C20 H32 N5 O13 P | InChI=1S/C20H32N5O13P/c1- 7(2-9-12(28)14(30)15(31)1 7(36-9)8(27)3-26)38-39(33 ,34)35-4-10-13(29)16(32)2 0(37-10)25-6-24-11-18(21) 22-5-23-19(11)25/h5-10,12 -17,20,26-32H,2-4H2,1H3,( H,33,34)(H2,21,22,23)/t7- ,8+,9+,10-,12-,13-,14-,15 +,16-,17-,20-/m1/s1; KMYAQBXCNBRSNR-VHKXYEKJSA-N |
CC(CC1C(C(C(C(O1)C(CO)O)O)O)O)OP(=O)(O)O CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; C[C@H](C [C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H]( CO)O)O)O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H] ([C@@H](O2)n3cnc4c3ncnc4N)O)O; C[CH](C[C H]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O) O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3 cnc4c(N)ncnc34; O=P(O)(OC(CC1C(C(O)C(O)C (C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3 ncnc4N; C[C@H](C[C@@H]1O[C@H]([C@@H](O)C O)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)O C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N )ncnc34 |
|
| 21745 | GA8 CHEMBL4532723 |
2 | C36 H47 N3 O7 S2 | InChI=1S/C36H47N3O7S2/c1- 24(2)22-39(48(43,44)28-15 -13-27(45-6)14-16-28)23-3 2(40)31(20-25-10-8-7-9-11 -25)37-34(41)26-12-17-33- 29(21-26)30(18-19-47-33)3 8-35(42)46-36(3,4)5/h7-17 ,21,24,30-32,40H,18-20,22 -23H2,1-6H3,(H,37,41)(H,3 8,42)/t30-,31-,32+/m0/s1; FTKDNKJAEGHLKX-OWHBQTKESA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2ccccc2)NC(=O)c3ccc4SCC[CH](NC(=O )OC(C)(C)C)c4c3; CC(C)CN(CC(C(Cc1ccccc1) NC(=O)c2ccc3c(c2)C(CCS3)NC(=O)OC(C)(C)C) O)S(=O)(=O)c4ccc(cc4)OC; CC(C)CN(C[C@H]( [C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](C CS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4 )OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C @@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4SCC[C @H](NC(=O)OC(C)(C)C)c4c3; COc1ccc(cc1)S( =O)(N(CC(O)C(NC(c3ccc2SCCC(c2c3)NC(=O)OC (C)(C)C)=O)Cc4ccccc4)CC(C)C)=O |
tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate |
| 21746 | GA9 DB04696 ZINC000014881294 |
4 | C24 H13 Br2 Cl O4 | InChI=1S/C24H13Br2ClO4/c2 5-17-10-12(4-8-20(17)28)2 4(13-5-9-21(29)18(26)11-1 3)16-3-1-2-14-19(27)7-6-1 5(22(14)16)23(30)31-24/h1 -11,28-29H; GFGZCXHXQCQRFP-UHFFFAOYSA-N |
c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br )O)c5ccc(c(c5)Br)O)Cl; Brc1c(O)ccc(c1)C4 (OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(B r)c5; Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4c ccc2c34)c5ccc(O)c(Br)c5 |
3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE; 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN |
| 21747 | GAA DB02213 ZINC000006535005 |
15 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-2-6(4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12+/m1/s1; VCCMGHVCRFMITI-IIRVCBMXSA-N |
OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[ C@H](O)[C@@H](O)[C@H]1O; c1cc(cc(c1)OC2C (C(C(C(O2)CO)O)O)O)[N+](=O)[O-]; [O-][N+ ](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)ccc2; OC[ CH]1O[CH](Oc2cccc(c2)[N+]([O-])=O)[CH](O )[CH](O)[CH]1O; c1cc(cc(c1)O[C@@H]2[C@@H ]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O) [O-] |
3-nitrophenyl alpha-D-galactopyranoside; METANITROPHENYL-ALPHA-D-GALACTOSIDE; 3-nitrophenyl alpha-D-galactoside; 3-nitrophenyl D-galactoside; 3-nitrophenyl galactoside |
| 21748 | GAB CHEMBL307782 DB02054 ZINC000000388179 |
15 | C7 H7 N O2 | InChI=1S/C7H7NO2/c8-6-3-1 -2-5(4-6)7(9)10/h1-4H,8H2 ,(H,9,10); XFDUHJPVQKIXHO-UHFFFAOYSA-N |
c1cc(cc(c1)N)C(=O)O; Nc1cccc(c1)C(O)=O; O=C(O)c1cc(N)ccc1 |
3-AMINOBENZOIC ACID; GABACULINE |
| 21749 | GAC | 0 | C25 H45 N O18 | InChI=1S/C25H45NO18/c1-6- 11(26-8-2-7(3-27)12(30)15 (33)13(8)31)14(32)19(37)2 4(40-6)43-22-10(5-29)42-2 5(20(38)17(22)35)44-21-9( 4-28)41-23(39)18(36)16(21 )34/h6-39H,2-5H2,1H3/t6-, 7-,8+,9-,10-,11-,12-,13+, 14+,15+,16-,17-,18-,19-,2 0-,21-,22-,23+,24-,25-/m1 /s1; CUAQESWNTOXZJZ-RTNAABQMSA-N |
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@ @H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@ H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)C O)O)O)N[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4 O)O)O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O) OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4CC(C(C(C4 O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[ C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O) [C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@ @H](O)[C@@H]1N[C@H]4C[C@H](CO)[C@@H](O)[ C@H](O)[C@H]4O; O(C1C(OC(O)C(O)C1O)CO)C4 OC(C(OC3OC(C)C(NC2CC(CO)C(O)C(O)C2O)C(O) C3O)C(O)C4O)CO; C[CH]1O[CH](O[CH]2[CH](O )[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH]( O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[C H]4C[CH](CO)[CH](O)[CH](O)[CH]4O |
DIHYDRO-ACARBOSE |
| 21750 | GAD DB03284 |
29 | C6 H8 O5 | InChI=1S/C6H8O5/c7-3-1-5( 6(9)10)11-2-4(3)8/h1,3-4, 7-8H,2H2,(H,9,10)/t3-,4-/ m0/s1; GQECVRZDTXJRPX-IMJSIDKUSA-N |
O[CH]1COC(=C[CH]1O)C(O)=O; C1[C@@H]([C@H ](C=C(O1)C(=O)O)O)O; O[C@H]1COC(=C[C@@H] 1O)C(O)=O; O=C(O)C=1OCC(O)C(O)C=1; C1C(C (C=C(O1)C(=O)O)O)O |
2,6-anhydro-3-deoxy-L-threo-hex-2-enonic acid |
| 21751 | GAE CHEMBL1232958 ZINC000012359024 |
2 | C6 H10 O8 | InChI=1S/C6H10O8/c7-1(3(9 )5(11)12)2(8)4(10)6(13)14 /h1-4,7-10H,(H,11,12)(H,1 3,14)/t1-,2+,3+,4-; DSLZVSRJTYRBFB-DUHBMQHGSA-N |
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O; O=C(O)C( O)C(O)C(O)C(O)C(=O)O; [C@H]([C@H]([C@@H] (C(=O)O)O)O)([C@H](C(=O)O)O)O; O[CH]([CH ](O)[CH](O)C(O)=O)[CH](O)C(O)=O; O[C@@H] ([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O |
D-galactaric acid |
| 21752 | GAF ZINC000004329330 |
8 | C6 H11 F O5 | InChI=1S/C6H11FO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1H2/t2-,3-,4+,5- ,6+/m1/s1; ZCXUVYAZINUVJD-DVKNGEFBSA-N |
C(C1C(C(C(C(O1)O)F)O)O)O; C([C@@H]1[C@@H ]([C@@H]([C@H]([C@H](O1)O)F)O)O)O; OC[CH ]1O[CH](O)[CH](F)[CH](O)[CH]1O; OC[C@H]1 O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O; FC1C( O)C(O)C(OC1O)CO |
2-deoxy-2-fluoro-alpha-D-galactopyranose; 2-DEOXY-2-FLUORO-GALACTOSE; 2-deoxy-2-fluoro-alpha-D-galactose; 2-deoxy-2-fluoro-D-galactose |
| 21753 | GAG CHEMBL1232960 DB02111 |
1 | C4 H3 N O4 | InChI=1S/C4H3NO4/c6-3-2(4 (7)8)1-9-5-3/h1H,(H,5,6)( H,7,8); JLPHBZYAQYOJND-UHFFFAOYSA-N |
c1c(c(no1)O)C(=O)O; OC(=O)c1conc1O; O=C( O)c1conc1O |
3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID |
| 21754 | GAH DB04697 |
1 | C38 H61 N11 O6 | InChI=1S/C38H61N11O6/c39- 32(51)28(8-4-5-18-44-37(4 0)41)46-34(53)29(20-24-11 -15-27(50)16-12-24)47-35( 54)31-17-19-49(31)36(55)3 0(21-23-6-2-1-3-7-23)48-3 3(52)26-13-9-25(10-14-26) 22-45-38(42)43/h11-12,15- 16,23,25-26,28-31,50H,1-1 0,13-14,17-22H2,(H2,39,51 )(H,46,53)(H,47,54)(H,48, 52)(H4,40,41,44)(H4,42,43 ,45)/t25-,26+,28-,29+,30+ ,31-/m0/s1; PCCHJIAHIWBHDQ-CNXMXSPQSA-N |
NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1) NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O )[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O; O=C(NC (C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O )cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N )CC2)CC3CCCCC3)CC4; c1cc(ccc1CC(C(=O)NC( CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC 3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O; NC(= N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)N C(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC (=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O; [ H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@ H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C @@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[ H])/N |
N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE; TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE |
| 21755 | GAI CHEMBL821 DB00536 ZINC000008101126 |
38 | C H5 N3 | InChI=1S/CH5N3/c2-1(3)4/h (H5,2,3,4); ZRALSGWEFCBTJO-UHFFFAOYSA-N |
[N@H]=C(N)N; C(=N)(N)N; NC(N)=N | GUANIDINE |
| 21756 | GAJ CHEMBL202311 DB04698 ZINC000013681668 |
1 | C14 H9 N5 O4 S | InChI=1S/C14H9N5O4S/c20-1 3-9-3-1-2-4-11(9)23-12-6- 5-8(7-10(12)13)24(21,22)1 7-14-15-18-19-16-14/h1-7H ,(H2,15,16,17,18,19); HJWYZPGYPZNDTN-UHFFFAOYSA-N |
O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4N N=NN4; O=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4 c(Oc2cc3)cccc4; c1ccc2c(c1)C(=O)c3cc(ccc 3O2)S(=O)(=O)N=C4NN=NN4 |
N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE; N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE |
| 21757 | GAK | 4 | Ga2 S2 | InChI=1S/2Ga.2S.2H; VXAXRCXBFUALTA-UHFFFAOYSA-N |
S1[Ga]S[Ga]1 | [2Ga-2S] cluster |
| 21758 | GAL CHEMBL300520 ZINC000002597049 |
2792 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3+,4+,5-,6-/m 1/s1; WQZGKKKJIJFFOK-FPRJBGLDSA-N |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H] 1O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[C H](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(OC(O )C1O)CO; C([C@@H]1[C@@H]([C@@H]([C@H]([C @@H](O1)O)O)O)O)O |
beta-D-galactopyranose; beta-D-galactose; D-galactose; galactose |
| 21759 | GAM CHEMBL38353 ZINC000001757297 |
1 | C6 H11 N O4 | InChI=1S/C6H11NO4/c1-6(7, 5(10)11)3-2-4(8)9/h2-3,7H 2,1H3,(H,8,9)(H,10,11)/t6 -/m0/s1; QHSCIWIRXWFIGH-LURJTMIESA-N |
O=C(O)CCC(N)(C(=O)O)C; C[C](N)(CCC(O)=O) C(O)=O; C[C@](N)(CCC(O)=O)C(O)=O; CC(CCC (=O)O)(C(=O)O)N; C[C@](CCC(=O)O)(C(=O)O) N |
ALPHA-METHYL-L-GLUTAMIC ACID |
| 21760 | GAN CHEMBL506279 ZINC000003942377 |
2 | C32 H51 N5 O5 | InChI=1S/C32H51N5O5/c1-19 (2)27(31(40)36-28(20(3)4) 32(41)42-8)35-30(39)23(7) 37-15-14-26(22(6)34-29(38 )21(5)33)17-25(18-37)16-2 4-12-10-9-11-13-24/h9-13, 17,19-23,25,27-28H,14-16, 18,33H2,1-8H3,(H,34,38)(H ,35,39)(H,36,40)/t21-,22- ,23-,25+,27-,28-/m0/s1; AAROLUGLGDXGEZ-CFILSVQKSA-N |
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C )N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(= O)[C@H](C)N)C(C)C)C(C)C; CC(C)C(C(=O)NC( C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2 ccccc2)C(C)NC(=O)C(C)N; CC(C)[C@@H](C(=O )N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@ @]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(= O)[C@H](C)N; COC(=O)[CH](NC(=O)[CH](NC(= O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH]( C)NC(=O)[CH](C)N)C(C)C)C(C)C; O=C(OC)C(N C(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C( NC(=O)C(N)C)C)C)C(C)C)C(C)C |
2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER |
| 21761 | GAO ZINC000012501413 |
0 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 10-13-7-4(8(18)14-10)12-2 -15(7)9-6(17)5(16)3(23-9) 1-22-24(19,20)21/h2-3,5-6 ,9,16-17H,1H2,(H2,19,20,2 1)(H3,11,13,14,18)/t3-,5- ,6+,9-/m1/s1; RQFCJASXJCIDSX-FJFJXFQQSA-N |
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP (=O)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C (=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H ](O)[C@@H]3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3 O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O; O=C1c 2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N= C(NC2=O)N |
GUANINE ARABINOSE-5'-PHOSPHATE |
| 21762 | GAP | 6 | C12 H17 N6 O8 P | InChI=1S/C12H17N6O8P/c13- 1-6(19)26-27(22,23)24-2-5 -8(20)9(21)12(25-5)18-4-1 7-7-10(14)15-3-16-11(7)18 /h3-5,8-9,12,20-21H,1-2,1 3H2,(H,22,23)(H2,14,15,16 )/t5-,8-,9-,12-/m1/s1; HROXHMRQKGGIFT-JJNLEZRASA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]([O-])(= O)OC(=O)C[NH3+])[CH](O)[CH]3O; c1nc(c2c( n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@@](=O)([O-])OC(=O)C[NH3+])O)O)N; Nc1n cnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O )OC(=O)C[NH3+])[C@@H](O)[C@H]3O; [O-]P(= O)(OC(=O)C[NH3+])OCC3OC(n2cnc1c(ncnc12)N )C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C OP(=O)([O-])OC(=O)C[NH3+])O)O)N |
GLYCYL-ADENOSINE-5'-PHOSPHATE |
| 21763 | GAQ ZINC000001690994 |
2 | C5 H10 O2 | InChI=1S/C5H10O2/c6-4-2-1 -3-5-7/h4,7H,1-3,5H2; CNRGMQRNYAIBTN-UHFFFAOYSA-N |
O=CCCCCO; C(CCO)CC=O; OCCCCC=O | 5-HYDROXYPENTANAL |
| 21764 | GAR | 40 | C7 H13 N2 O8 P | InChI=1S/C7H15N2O8P/c8-1- 4(10)9-7-6(12)5(11)3(17-7 )2-16-18(13,14)15/h3,5-7, 11-12H,1-2,8H2,(H,9,10)(H 2,13,14,15)/p-2/t3-,5-,6- ,7-/m1/s1; OBQMLSFOUZUIOB-SHUUEZRQSA-L |
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN) O)O)OP(=O)([O-])[O-]; O=C(NC1OC(C(O)C1O) COP([O-])([O-])=O)CN; NCC(=O)N[CH]1O[CH] (CO[P]([O-])([O-])=O)[CH](O)[CH]1O; C(C1 C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]; NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])= O)[C@@H](O)[C@H]1O |
GLYCINAMIDE RIBONUCLEOTIDE |
| 21765 | GAS CHEMBL170077 DB07816 |
6 | C23 H20 N4 O2 | InChI=1S/C23H20N4O2/c24-1 5-17-11-13-20(14-12-17)26 -23(25-16-21(28)29)27-22( 18-7-3-1-4-8-18)19-9-5-2- 6-10-19/h1-14,22H,16H2,(H ,28,29)(H2,25,26,27); KGHMYJFHUHFOGL-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc (cc3)C#N; N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1c cccc1)c2ccccc2)cc3; OC(=O)CN=C(NC(c1cccc c1)c2ccccc2)Nc3ccc(cc3)C#N |
N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID |
| 21766 | GAT DB03242 |
5 | C12 H17 N O6 | InChI=1S/C12H17NO6/c13-6- 1-3-7(4-2-6)18-12-11(17)1 0(16)9(15)8(5-14)19-12/h1 -4,8-12,14-17H,5,13H2/t8- ,9+,10+,11-,12+/m1/s1; MIAKOEWBCMPCQR-IIRVCBMXSA-N |
c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C @H](O2)CO)O)O)O; Nc1ccc(O[C@H]2O[C@H](CO )[C@H](O)[C@H](O)[C@H]2O)cc1; Nc1ccc(O[C H]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1; c1 cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O; O(c1ccc (N)cc1)C2OC(C(O)C(O)C2O)CO |
4-aminophenyl alpha-D-galactopyranoside; 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; 4-aminophenyl alpha-D-galactoside; 4-aminophenyl D-galactoside; 4-aminophenyl galactoside |
| 21767 | GAU ZINC000033836585 |
4 | C5 H11 N O3 | InChI=1S/C5H11NO3/c6-4(3- 7)1-2-5(8)9/h4,7H,1-3,6H2 ,(H,8,9)/t4-/m0/s1; JPYGFLFUDLRNKX-BYPYZUCNSA-N |
C(CC(=O)O)C(CO)N; O=C(O)CCC(N)CO; C(CC(= O)O)[C@@H](CO)N; N[CH](CO)CCC(O)=O; N[C@ H](CO)CCC(O)=O |
(4S)-4-AMINO-5-HYDROXYPENTANOIC ACID; L-GLUTAMOL |
| 21768 | GAV | 11 | C10 H16 N5 O13 P3 S | InChI=1S/C10H16N5O13P3S/c 11-10-13-7-4(8(18)14-10)1 2-2-15(7)9-6(17)5(16)3(26 -9)1-25-31(24,32)28-30(22 ,23)27-29(19,20)21/h2-3,5 -6,9,16-17H,1H2,(H,22,23) (H,24,32)(H2,19,20,21)(H3 ,11,13,14,18)/t3-,5-,6-,9 -,31-/m1/s1; YRUWXBKVSXSSGS-KIOICMOXSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S) (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3 O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO [P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H ](O)[C@H]3O; O=P(O)(O)OP(=O)(O)OP(=O)(S) OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; c1nc 2c(n1C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)( O)O)S)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C @@H]([C@@H]([C@H](O3)CO[P@](=O)(O[P@@](= O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N |
GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE |
| 21769 | GAW CHEMBL206253 DB09048 ZINC000011681563 |
1 | C30 H32 F6 N4 O | InChI=1S/C30H32F6N4O/c1-1 9-8-6-7-9-23(19)24-17-26( 40-12-10-38(4)11-13-40)37 -18-25(24)39(5)27(41)28(2 ,3)20-14-21(29(31,32)33)1 6-22(15-20)30(34,35)36/h6 -9,14-18H,10-13H2,1-5H3; WAXQNWCZJDTGBU-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3 cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C; Cc 1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc( c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C |
2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide |
| 21770 | GAX DB07817 ZINC000016052530 |
5 | C19 H20 N6 O3 S2 | InChI=1S/C19H20N6O3S2/c26 -18(23-19-21-8-13-29-19)2 2-15-4-3-5-16(14-15)30(27 ,28)25-11-9-24(10-12-25)1 7-6-1-2-7-20-17/h1-8,13-1 4H,9-12H2,(H2,21,22,23,26 ); NJPVZSIGDRLLTD-UHFFFAOYSA-N |
O=C(Nc1cccc(c1)S(=O)(=O)N3CCN(c2ncccc2)C C3)Nc4nccs4; O=C(Nc1sccn1)Nc2cccc(c2)[S] (=O)(=O)N3CCN(CC3)c4ccccn4; c1ccnc(c1)N2 CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs 4 |
1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea |
| 21771 | GAY | 3 | C22 H19 F N4 O3 | InChI=1S/C22H19FN4O3/c1-1 3(28)19-10-17(20-9-15(30- 3)7-8-27(19)20)22(29)25-1 8-6-4-5-16(21(18)23)14-11 -24-26(2)12-14/h4-12H,1-3 H3,(H,25,29); KERKYEVISFXSSG-UHFFFAOYSA-N |
CC(=O)c1cc(c2n1ccc(c2)OC)C(=O)Nc3cccc(c3 F)c4cnn(c4)C; COc1ccn2c(cc(C(=O)Nc3cccc( c3F)c4cnn(C)c4)c2c1)C(C)=O |
3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide |
| 21772 | GAZ | 1 | C20 H27 N3 O9 S | InChI=1S/C20H27N3O9S/c1-3 1-15-5-3-11(7-16(15)32-2) 14(24)10-33-9-13(19(28)22 -8-18(26)27)23-17(25)6-4- 12(21)20(29)30/h3,5,7,10, 12-13,33H,4,6,8-9,21H2,1- 2H3,(H,22,28)(H,23,25)(H, 26,27)(H,29,30)/t12-,13-/ m0/s1; RZTBZJFXQSGYRQ-STQMWFEESA-N |
COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O) CC[C@H](N)C(O)=O)C(=O)NCC(O)=O; COc1ccc( cc1OC)C(=O)C=[SH]C[CH](NC(=O)CC[CH](N)C( O)=O)C(=O)NCC(O)=O; COc1ccc(cc1OC)C(=O)/ C=S/C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H] (C(=O)O)N; NC(C(O)=O)CCC(=O)NC(C(=O)NCC( O)=O)C\S=C\C(c1cc(OC)c(OC)cc1)=O; COc1cc c(cc1OC)C(=O)C=SCC(C(=O)NCC(=O)O)NC(=O)C CC(C(=O)O)N |
L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine |
| 21773 | GB CHEMBL122938 ZINC000084544184 |
14 | C H5 O3 P | InChI=1S/CH5O3P/c1-5(2,3) 4/h1H3,(H2,2,3,4); YACKEPLHDIMKIO-UHFFFAOYSA-N |
C[P](O)(O)=O; CP(=O)(O)O; O=P(O)(O)C | METHYLPHOSPHONIC ACID ESTER GROUP |
| 21774 | GB0 | 2 | C50 H58 Mg N4 O5 | InChI=1S/C50H59N4O5.Mg/c1 -12-34-30(7)37-24-39-32(9 )36(20-21-43(55)59-23-22- 29(6)19-15-18-28(5)17-14- 16-27(3)4)47(53-39)45-46( 50(57)58-11)49(56)44-33(1 0)40(54-48(44)45)26-42-35 (13-2)31(8)38(52-42)25-41 (34)51-37;/h16,18,22,24-2 6,46H,12-15,17,19-21,23H2 ,1-11H3,(H-,51,52,53,54,5 6);/q-1;+2/p-1/b28-18+,29 -22+,37-24-,38-25-,39-24- ,40-26-,41-25-,42-26-,47- 45-;/t46-;/m0./s1; LRFAKGNZCOQNAG-QUMYBLOASA-M |
CCc1c(c2n3c1C=C4C(=C5C(=O)[C@H](C6=C7C(= C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C( =C9C)CC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/C CC=C(C)C)C(=O)OC)C)C; CCC1=C(C)C2=NC1=Cc 3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC =C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7 =C(C)C(=Cc4c(CC)c3C)N=C67)C; C(\C=C(/C)C C\C=C(\CC\C=C(/C)C)C)OC(CCC=4C5=C2C1=N7C (C(=C1C(C2C(=O)OC)=O)C)=Cc9c(c(c8C=C3N6= C(C(=C3CC)C)C=C(C=4C)N5[Mg]67n89)C)CC)=O ; CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C( C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C 9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C )C(=O)OC)C)C; CCC1=C(C)C2=NC1=Cc3n4[Mg][ N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CC\C=C( C)\CCC=C(C)C)C5=C6[C@H](C(=O)OC)C(=O)C7= C(C)C(=Cc4c(CC)c3C)N=C67)C |
Bacteriochlorophyll g' |
| 21775 | GB1 CHEMBL425723 |
1 | C13 H20 N2 O3 | InChI=1S/C13H20N2O3/c16-8 -11(9-4-2-1-3-5-9)14-6-10 -13(18)12(17)7-15-10/h1-5 ,10-18H,6-8H2/t10-,11+,12 +,13-/m1/s1; OGMKEJTXCCFISS-MROQNXINSA-N |
OC1C(NCC1O)CNC(c2ccccc2)CO; c1ccc(cc1)C( CO)NCC2C(C(CN2)O)O; c1ccc(cc1)[C@H](CO)N C[C@@H]2[C@H]([C@H](CN2)O)O; OC[CH](NC[C H]1NC[CH](O)[CH]1O)c2ccccc2; OC[C@H](NC[ C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2 |
(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL |
| 21776 | GB2 CHEMBL189366 ZINC000040538222 |
1 | C13 H20 N2 O3 | InChI=1S/C13H20N2O3/c16-8 -11(9-4-2-1-3-5-9)14-6-10 -13(18)12(17)7-15-10/h1-5 ,10-18H,6-8H2/t10-,11-,12 +,13-/m1/s1; OGMKEJTXCCFISS-FVCCEPFGSA-N |
c1ccc(cc1)[C@@H](CO)NC[C@@H]2[C@H]([C@H] (CN2)O)O; OC1C(NCC1O)CNC(c2ccccc2)CO; c1 ccc(cc1)C(CO)NCC2C(C(CN2)O)O; OC[CH](NC[ CH]1NC[CH](O)[CH]1O)c2ccccc2; OC[C@@H](N C[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2 |
(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL |
| 21777 | GB3 ZINC000022940640 |
1 | C14 H22 N2 O3 | InChI=1S/C14H22N2O3/c1-9- 13(18)14(19)11(16-9)7-15- 12(8-17)10-5-3-2-4-6-10/h 2-6,9,11-19H,7-8H2,1H3/t9 -,11-,12+,13+,14-/m1/s1; KHLOMLBNZUMIHX-QKGWFMCXSA-N |
C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[C H]1O; C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2 )[C@@H](O)[C@H]1O; OC2C(NC(CNC(c1ccccc1) CO)C2O)C; CC1C(C(C(N1)CNC(CO)c2ccccc2)O) O; C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@ H](CO)c2ccccc2)O)O |
(2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL |
| 21778 | GB4 CHEMBL237370 DB07818 |
2 | C9 H7 Cl2 N O2 | InChI=1S/C9H7Cl2NO2/c10-7 -3-1-6(8(11)5-7)2-4-9(13) 12-14/h1-5,14H,(H,12,13)/ b4-2+; LHTLDFWBUPYUDR-DUXPYHPUSA-N |
c1cc(c(cc1Cl)Cl)C=CC(=O)NO; c1cc(c(cc1Cl )Cl)\C=C\C(=O)NO; ONC(=O)C=Cc1ccc(Cl)cc1 Cl; ONC(=O)\C=C\c1ccc(Cl)cc1Cl; Clc1cc(C l)ccc1/C=C/C(=O)NO |
(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE; 2,4-DICHLOROCINNAMYLHYDROXAMATE |
| 21779 | GB5 CHEMBL1232971 DB07819 ZINC000012583773 |
2 | C9 H8 Cl N O2 | InChI=1S/C9H8ClNO2/c10-8- 4-1-7(2-5-8)3-6-9(12)11-1 3/h1-6,13H,(H,11,12)/b6-3 +; YPYUWBDOEMPXSK-ZZXKWVIFSA-N |
c1cc(ccc1C=CC(=O)NO)Cl; c1cc(ccc1\C=C\C( =O)NO)Cl; ONC(=O)\C=C\c1ccc(Cl)cc1; Clc1 ccc(/C=C/C(=O)NO)cc1; ONC(=O)C=Cc1ccc(Cl )cc1 |
(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE; 4-CHLOROCINNAMYLHYDROXAMATE |
| 21780 | GB6 CHEMBL476925 ZINC000024982350 |
1 | C13 H18 N2 O4 | InChI=1S/C13H18N2O4/c16-7 -10(8-4-2-1-3-5-8)14-6-9- 11(17)12(18)13(19)15-9/h1 -5,9-12,14,16-18H,6-7H2,( H,15,19)/t9-,10+,11-,12-/ m1/s1; KRKSNZJFCXFNFF-WRWGMCAJSA-N |
OC[CH](NC[CH]1NC(=O)[CH](O)[CH]1O)c2cccc c2; O=C2NC(CNC(c1ccccc1)CO)C(O)C2O; OC[C @H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c2ccc cc2; c1ccc(cc1)C(CO)NCC2C(C(C(=O)N2)O)O; c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H] (C(=O)N2)O)O |
(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one |
| 21781 | GB7 CHEMBL476926 ZINC000024982404 |
1 | C14 H20 N2 O4 | InChI=1S/C14H20N2O4/c1-16 -11(12(18)13(19)14(16)20) 7-15-10(8-17)9-5-3-2-4-6- 9/h2-6,10-13,15,17-19H,7- 8H2,1H3/t10-,11+,12+,13+/ m0/s1; DNDCXXSXVWBCJF-UMSGYPCISA-N |
CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H]( CO)c2ccccc2; CN1[C@H](CN[C@@H](CO)c2cccc c2)[C@@H](O)[C@@H](O)C1=O; CN1[CH](CN[CH ](CO)c2ccccc2)[CH](O)[CH](O)C1=O; O=C2N( C)C(CNC(c1ccccc1)CO)C(O)C2O; CN1C(C(C(C1 =O)O)O)CNC(CO)c2ccccc2 |
(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one |
| 21782 | GB8 CHEMBL515570 ZINC000040405662 |
1 | C20 H21 N7 O4 | InChI=1S/C20H21N7O4/c21-1 7-14-18(25-9-24-17)27(19- 16(30)15(29)13(8-28)31-19 )20(26-14)23-7-10-3-4-12- 11(6-10)2-1-5-22-12/h1-6, 9,13,15-16,19,28-30H,7-8H 2,(H,23,26)(H2,21,24,25)/ t13-,15-,16-,19-/m1/s1; ZPAVHMFARWZWPX-NVQRDWNXSA-N |
Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c( NCc4ccc5ncccc5c4)nc12; c1cc2cc(ccc2nc1)C Nc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N; c1cc 2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H] ([C@@H]([C@H](O5)CO)O)O)N; Nc1ncnc2n([C@ @H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc 5ncccc5c4)nc12 |
(2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol |
| 21783 | GB9 CHEMBL1454208 ZINC000004106322 |
8 | C12 H8 Cl F N2 O | InChI=1S/C12H8ClFN2O/c13- 11-6-5-10(7-15-11)16-12(1 7)8-1-3-9(14)4-2-8/h1-7H, (H,16,17); URPKVELJRWKNQS-UHFFFAOYSA-N |
Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2; c1cc(ccc1 C(=O)Nc2ccc(nc2)Cl)F |
N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide; ztz240 |
| 21784 | GBA CHEMBL1775009 ZINC000000155675 |
17 | C10 H12 Br N5 O4 | InChI=1S/C10H12BrN5O4/c11 -10-15-4-7(12)13-2-14-8(4 )16(10)9-6(19)5(18)3(1-17 )20-9/h2-3,5-6,9,17-19H,1 H2,(H2,12,13,14)/t3-,5-,6 -,9-/m1/s1; VJUPMOPLUQHMLE-UUOKFMHZSA-N |
c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO)O)O)N; c12n(c(Br)nc1c(ncn2 )N)C3C(O)C(O)C(CO)O3; Nc1ncnc2n([CH]3O[C H](CO)[CH](O)[CH]3O)c(Br)nc12; Nc1ncnc2n ([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br) nc12; c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)C O)O)O)N |
8-bromoadenosine |
| 21785 | GBC CHEMBL1232972 ZINC000006761019 |
2 | C7 H11 N O2 | InChI=1S/C7H11NO2/c8-6-3- 1-2-5(4-6)7(9)10/h4,6H,1- 3,8H2,(H,9,10)/t6-/m1/s1; ZCGFCFMGAXXBTD-ZCFIWIBFSA-N |
N[CH]1CCCC(=C1)C(O)=O; N[C@@H]1CCCC(=C1) C(O)=O; O=C(O)C1=CC(N)CCC1; C1CC(C=C(C1) C(=O)O)N |
GABACULINE |
| 21786 | GBD CHEMBL1232973 DB03162 ZINC000006523896 |
1 | C3 H2 N2 O3 S | InChI=1S/C3H2N2O3S/c6-2-1 (3(7)8)4-9-5-2/h(H,5,6)(H ,7,8); FVZITYNLUYJDOE-UHFFFAOYSA-N |
c1(c(nsn1)O)C(=O)O; OC(=O)c1nsnc1O; O=C( O)c1nsnc1O |
4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID |
| 21787 | GBE ZINC000098208930 |
1 | C15 H30 N2 O9 S | InChI=1S/C15H30N2O9S/c18- 10-11-12(19)13(20)14(21)1 5(26-11)25-8-7-17-5-3-16( 4-6-17)2-1-9-27(22,23)24/ h11-15,18-21H,1-10H2,(H,2 2,23,24)/t11-,12-,13+,14- ,15-/m1/s1; DAJNLGJHGLHERP-UXXRCYHCSA-N |
C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([ C@H]([C@@H]([C@H](O2)CO)O)O)O; O=S(=O)(O )CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2; C1 CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO) O)O)O; OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(= O)=O)CC2)[CH](O)[CH](O)[CH]1O; OC[C@H]1O [C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H ](O)[C@@H](O)[C@@H]1O |
3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid |
| 21788 | GBF | 25 | C50 H58 Mg N4 O5 | InChI=1S/C50H59N4O5.Mg/c1 -12-34-30(7)37-24-39-32(9 )36(20-21-43(55)59-23-22- 29(6)19-15-18-28(5)17-14- 16-27(3)4)47(53-39)45-46( 50(57)58-11)49(56)44-33(1 0)40(54-48(44)45)26-42-35 (13-2)31(8)38(52-42)25-41 (34)51-37;/h16,18,22,24-2 6,46H,12-15,17,19-21,23H2 ,1-11H3,(H-,51,52,53,54,5 6);/q-1;+2/p-1/b28-18+,29 -22-,37-24-,38-25-,39-24- ,40-26-,41-25-,42-26-,47- 45-;/t46-;/m1./s1; LRFAKGNZCOQNAG-QZHKZBCOSA-M |
CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C( CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[C H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N= C67)C; CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(= C2)C(=C(CCC(=O)OC\C=C(\C)CC\C=C(/C)CCC=C (C)C)C5=C6[C@@H](C(=O)OC)C(=O)C7=C(C)C(= Cc4c(CC)c3C)N=C67)C; CCc1c(c2n3c1C=C4C(= C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87) [N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C( C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C; CCc1c(c 2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=C(C8=C C9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C C)C)CCC(=O)OC/C=C(/C)\CC/C=C(\C)/CCC=C(C )C)C(=O)OC)C)C; [Mg]321N4C5=C9C8=N1C(=Cc 7n2c(C=C6N3=C(C=C4C(=C5CCC(=O)OC\C=C(\C) CC\C=C(/C)CC\C=C(/C)C)C)C(=C6CC)C)c(c7CC )C)C(=C8C(=O)C9C(=O)OC)C |
Bacteriochlorophyll g |
| 21789 | GBG | 1 | C8 H16 Cl N3 O2 | InChI=1S/C8H16ClN3O2/c9-5 -7(11)12-4-2-1-3-6(10)8(1 3)14/h6H,1-5,10H2,(H2,11, 12)(H,13,14)/t6-/m0/s1; MVFMGXXYJDHANY-LURJTMIESA-N |
C(CCNC(=N)CCl)CC(C(=O)O)N; N[CH](CCCCNC( =N)CCl)C(O)=O; [H]/N=C(\CCl)/NCCCC[C@@H] (C(=O)O)N; C(CC(N)C(O)=O)CCN/C(CCl)=N; N [C@@H](CCCCNC(=N)CCl)C(O)=O |
N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine |
| 21790 | GBH ZINC000098208931 |
2 | C14 H28 N2 O9 S | InChI=1S/C14H28N2O9S/c17- 9-10-11(18)12(19)13(20)14 (25-10)24-7-5-15-1-3-16(4 -2-15)6-8-26(21,22)23/h10 -14,17-20H,1-9H2,(H,21,22 ,23)/t10-,11-,12+,13-,14- /m1/s1; RRNQQJMHWBFGHX-RKQHYHRCSA-N |
C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O )(=O)O; OC[CH]1O[CH](OCCN2CCN(CC2)CC[S]( O)(=O)=O)[CH](O)[CH](O)[CH]1O; C1CN(CCN1 CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO )O)O)O)CCS(=O)(=O)O; O=S(=O)(O)CCN2CCN(C COC1OC(C(O)C(O)C1O)CO)CC2; OC[C@H]1O[C@@ H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[ C@@H](O)[C@@H]1O |
2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid |
| 21791 | GBI DB04341 ZINC000014881179 |
2 | C17 H22 I N3 O6 S | InChI=1S/C17H22IN3O6S/c18 -11-3-1-2-10(6-11)8-28-9- 13(16(25)20-7-15(23)24)21 -14(22)5-4-12(19)17(26)27 /h1-3,6,12-13H,4-5,7-9,19 H2,(H,20,25)(H,21,22)(H,2 3,24)(H,26,27)/t12-,13-/m 0/s1; AHWSFXKKIDTZBI-STQMWFEESA-N |
N[CH](CCC(=O)N[CH](CSCc1cccc(I)c1)C(=O)N CC(O)=O)C(O)=O; c1cc(cc(c1)I)CSC[C@@H](C (=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N; Ic 1cc(ccc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C( =O)O)N; c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O) NC(=O)CCC(C(=O)O)N; N[C@@H](CCC(=O)N[C@@ H](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O |
S-(3-IODOBENZYL)GLUTATHIONE |
| 21792 | GBJ CHEMBL480477 ZINC000004098719 |
6 | C20 H20 O4 | InChI=1S/C20H20O4/c1-20(2 )8-7-16-18(24-20)6-3-12-9 -13(11-23-19(12)16)15-5-4 -14(21)10-17(15)22/h3-8,1 0,13,21-22H,9,11H2,1-2H3/ t13-/m0/s1; LBQIJVLKGVZRIW-ZDUSSCGKSA-N |
CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1) C; CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc (O)cc4O; CC1(C)Oc2ccc3C[CH](COc3c2C=C1)c 4ccc(O)cc4O; O4c2c1C=CC(Oc1ccc2CC(c3ccc( O)cc3O)C4)(C)C; CC1(C=Cc2c(ccc3c2OC[C@H] (C3)c4ccc(cc4O)O)O1)C |
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol; glabridin |
| 21793 | GBK CHEMBL441225 ZINC000022441784 |
1 | C19 H24 N2 O | InChI=1S/C19H24N2O/c1-22- 18-12-6-5-10-16(18)14-21- 17-11-7-13-20-19(17)15-8- 3-2-4-9-15/h2-6,8-10,12,1 7,19-21H,7,11,13-14H2,1H3 /t17-,19-/m0/s1; DTQNEFOKTXXQKV-HKUYNNGSSA-N |
COc1ccccc1CNC2CCCNC2c3ccccc3; COc1ccccc1 CN[CH]2CCCN[CH]2c3ccccc3; COc1ccccc1CN[C @H]2CCCN[C@H]2c3ccccc3 |
(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine |
| 21794 | GBL CHEMBL95681 DB04699 ZINC000004658567 |
30 | C4 H6 O2 | InChI=1S/C4H6O2/c5-4-2-1- 3-6-4/h1-3H2; YEJRWHAVMIAJKC-UHFFFAOYSA-N |
C1CC(=O)OC1; O=C1OCCC1; O=C1CCCO1 | GAMMA-BUTYROLACTONE; DIHYDROFURAN-2(3H)-ONE |
| 21795 | GBM CHEMBL472 DB01016 ZINC000000537805 |
28 | C23 H28 Cl N3 O5 S | InChI=1S/C23H28ClN3O5S/c1 -32-21-12-9-17(24)15-20(2 1)22(28)25-14-13-16-7-10- 19(11-8-16)33(30,31)27-23 (29)26-18-5-3-2-4-6-18/h7 -12,15,18H,2-6,13-14H2,1H 3,(H,25,28)(H2,26,27,29); ZNNLBTZKUZBEKO-UHFFFAOYSA-N |
O=C(NC1CCCCC1)NS(=O)(=O)c3ccc(CCNC(=O)c2 c(OC)ccc(Cl)c2)cc3; COc1ccc(Cl)cc1C(=O)N CCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3; COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC (=O)NC3CCCCC3)Cl |
5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide; Glibenclamide; Glyburide |
| 21796 | GBN CHEMBL940 DB00996 ZINC000000004949 |
15 | C9 H17 N O2 | InChI=1S/C9H17NO2/c10-7-9 (6-8(11)12)4-2-1-3-5-9/h1 -7,10H2,(H,11,12); UGJMXCAKCUNAIE-UHFFFAOYSA-N |
C1CCC(CC1)(CC(=O)O)CN; NCC1(CCCCC1)CC(O) =O; O=C(O)CC1(CN)CCCCC1 |
[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID; GABAPENTIN |
| 21797 | GBO CHEMBL1229267 ZINC000039204008 |
3 | C20 H35 N3 O9 P2 S | InChI=1S/C20H35N3O9P2S/c1 -14(10-11-31-34(29,30)32- 33(26,27)28)6-5-7-15(2)12 -21-18(24)9-4-3-8-17-19-1 6(13-35-17)22-20(25)23-19 /h7,10,16-17,19H,3-6,8-9, 11-13H2,1-2H3,(H,21,24)(H ,29,30)(H2,22,23,25)(H2,2 6,27,28)/b14-10+,15-7+/t1 6-,17-,19-/m0/s1; XZJFCDBLIMGOSX-VRLLXNLQSA-N |
CC(CCC=C(C)CNC(=O)CCCC[CH]1SC[CH]2NC(=O) N[CH]12)=CCO[P](O)(=O)O[P](O)(O)=O; C\C( CC\C=C(/C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC( =O)N[C@H]12)=C/CO[P@](O)(=O)O[P](O)(O)=O ; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNC( =O)CCCCC1C2C(CS1)NC(=O)N2; C/C(=C\CO[P@@ ](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\CNC(=O)CC CC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O=C1N C2C(SCC2N1)CCCCC(=O)NCC(=C/CCC(=C/COP(=O )(O)OP(=O)(O)O)/C)/C |
(2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate; Biotin-GPP |
| 21798 | GBP DB03889 ZINC000058660391 |
1 | C17 H23 Br N4 O8 S | InChI=1S/C17H23BrN4O8S/c1 8-9-1-3-10(4-2-9)22(30)17 (29)31-8-12(15(26)20-7-14 (24)25)21-13(23)6-5-11(19 )16(27)28/h1-4,11-12,17,2 9-30H,5-8,19H2,(H,20,26)( H,21,23)(H,24,25)(H,27,28 )/t11-,12-,17-/m0/s1; OGZMPQOWGQBWAV-PRXAMGSTSA-N |
c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC (=O)CC[C@@H](C(=O)O)N)O)Br; N[CH](CCC(=O )N[CH](CS[CH](O)N(O)c1ccc(Br)cc1)C(=O)NC C(O)=O)C(O)=O; Brc1ccc(N(O)C(O)SCC(C(=O) NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1; c1cc(cc c1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O )O)N)O)Br; N[C@@H](CCC(=O)N[C@@H](CS[C@H ](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)= O |
S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE |
| 21799 | GBQ CHEMBL1471 DB00673 ZINC000027428713 |
3 | C23 H21 F7 N4 O3 | InChI=1S/C23H21F7N4O3/c1- 12(14-8-15(22(25,26)27)10 -16(9-14)23(28,29)30)37-2 0-19(13-2-4-17(24)5-3-13) 34(6-7-36-20)11-18-31-21( 35)33-32-18/h2-5,8-10,12, 19-20H,6-7,11H2,1H3,(H2,3 1,32,33,35)/t12-,19+,20-/ m1/s1; ATALOFNDEOCMKK-OITMNORJSA-N |
C[CH](O[CH]1OCCN(CC2=NC(=O)NN2)[CH]1c3cc c(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F; C[ C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1c3 ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F; CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(C CO2)CC3=NC(=O)NN3)c4ccc(cc4)F; C[C@H](c1 cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H ](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F |
5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one |
| 21800 | GBR ZINC000058639066 |
1 | C11 H17 Br N5 O12 P3 | InChI=1S/C11H17BrN5O12P3/ c12-10(30(20,21)22)31(23, 24)29-32(25,26)27-2-5-4(1 8)1-6(28-5)17-3-14-7-8(17 )15-11(13)16-9(7)19/h3-6, 10,18H,1-2H2,(H,23,24)(H, 25,26)(H2,20,21,22)(H3,13 ,15,16,19)/t4-,5+,6+,10+/ m0/s1; NBJGMAKPACFZHS-AVAJSQPUSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P( =O)(O)O)Br)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc 2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)( =O)O[P](O)(=O)[C@H](Br)[P](O)(O)=O)O3; O =P(O)(O)C(Br)P(=O)(O)OP(=O)(O)OCC3OC(n2c nc1c2N=C(N)NC1=O)CC3O; NC1=Nc2n(cnc2C(=O )N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O )(=O)[CH](Br)[P](O)(O)=O)O3; c1nc2c(n1[C @H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@] (=O)([C@@H](P(=O)(O)O)Br)O)O)N=C(NC2=O)N |
5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine |