Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 44801 |  VLR |
0 | C45 H55 N6 O7 S2 | InChI=1S/C45H54N6O7S2/c1- 50-20-17-33(35-27-32(13-1 6-37(35)50)31-11-14-34(55 -2)15-12-31)28-43-51(38-7 -3-4-8-39(38)60-43)29-42( 53)47-19-22-57-24-26-58-2 5-23-56-21-18-46-41(52)10 -6-5-9-40-44-36(30-59-40) 48-45(54)49-44/h3-4,7-8,1 1-17,20,27-28,36,40,44H,5 -6,9-10,18-19,21-26,29-30 H2,1-2H3,(H3-,46,47,48,49 ,52,53,54)/p+1/t36-,40-,4 4+/m1/s1; WHIFPTXUSZXQNM-FPNRCKICSA-O |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc 5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6 SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(= O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5 [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7 )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4 3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc 3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6 7)c3c2 |
3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| 44802 |  VLS ZINC000001587260 |
4 | C6 H13 N O5 | InChI=1S/C6H13NO5/c8-2-6( 3-9,4-10)7-1-5(11)12/h7-1 0H,1-4H2,(H,11,12); SEQKRHFRPICQDD-UHFFFAOYSA-N |
C(C(=O)O)NC(CO)(CO)CO; C(CNC(CO)(CO)CO)( O)=O; OCC(CO)(CO)NCC(O)=O |
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine |
| 44803 |  VLT ZINC000098209529 |
0 | C11 H13 N O3 | InChI=1S/C11H13NO3/c12-9( 3-6-11(14)15)7-8-1-4-10(1 3)5-2-8/h1-6,9,13H,7,12H2 ,(H,14,15)/b6-3+/t9-/m1/s 1; ZAFPASBXHDOXMD-BSPAPZMXSA-N |
N[CH](Cc1ccc(O)cc1)C=CC(O)=O; c1cc(ccc1C C(C=CC(=O)O)N)O; N[C@@H](Cc1ccc(O)cc1)\C =C\C(O)=O; O=C(O)\C=C\C(N)Cc1ccc(O)cc1; c1cc(ccc1C[C@@H](/C=C/C(=O)O)N)O |
(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid |
| 44804 |  VLU |
2 | C24 H36 Cl N3 O8 S2 | InChI=1S/C24H36ClN3O8S2/c 1-14(2)10-18(28-23(32)36- 13-24(3,4)37-17-7-5-6-16( 25)12-17)21(30)27-19(22(3 1)38(33,34)35)11-15-8-9-2 6-20(15)29/h5-7,12,14-15, 18-19,22,31H,8-11,13H2,1- 4H3,(H,26,29)(H,27,30)(H, 28,32)(H,33,34,35)/t15-,1 8-,19-,22+/m0/s1; MOYGJNHMYWCTOO-SXTKRDDTSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C @H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[ C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O) =O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S]( O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@ @H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC (C)(C)Sc2cccc(c2)Cl; CC(C)CC(NC(=O)OCC(C )(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O |
(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 44805 |  VLV CHEMBL2069328 ZINC000043169747 |
1 | C20 H26 N4 O3 S | InChI=1S/C20H26N4O3S/c1-1 2-17(15-8-6-14(7-9-15)13( 2)25)28-19(22-12)23-18(27 )21-11-10-16(26)24-20(3,4 )5/h6-9H,10-11H2,1-5H3,(H ,24,26)(H2,21,22,23,27); IUPXLLWDLOWEBR-UHFFFAOYSA-N |
C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2 )=O)NC(C)(C)C; Cc1c(sc(n1)NC(=O)NCCC(=O) NC(C)(C)C)c2ccc(cc2)C(=O)C; CC(=O)c1ccc( cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C |
N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide |
| 44806 |  VLW CHEMBL5430500 |
1 | C26 H30 N4 O | InChI=1S/C26H30N4O/c1-28- 13-15-29(16-14-28)21-5-8- 23-19(17-21)18-24(30-12-1 1-27-25(23)30)26(9-10-26) 20-3-6-22(31-2)7-4-20/h3- 8,17-18H,9-16H2,1-2H3; PAHRGUYMKQCNRV-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(c2)C=C(N4C3=NCC4)C5(C C5)c6ccc(cc6)OC; COc1ccc(cc1)C2(CC2)C3=C c4cc(ccc4C5=NCCN35)N6CCN(C)CC6 |
5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
| 44807 |  VLX CHEMBL607400 DB05541 ZINC000003979899 |
4 | C11 H20 N2 O2 | InChI=1S/C11H20N2O2/c1-3- 5-8-6-10(14)13(7-8)9(4-2) 11(12)15/h8-9H,3-7H2,1-2H 3,(H2,12,15)/t8-,9+/m1/s1; MSYKRHVOOPPJKU-BDAKNGLRSA-N |
CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1; CCC[C @@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N; CCC[C@ H]1CN([C@@H](CC)C(N)=O)C(=O)C1; CCCC1CC( =O)N(C1)C(CC)C(=O)N |
(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide |
| 44808 |  VLY CHEMBL4876602 |
1 | C20 H18 N4 O S | InChI=1S/C20H18N4OS/c1-14 (15-9-5-3-6-10-15)26-20-2 2-18-17(13-21-23(18)2)19( 25)24(20)16-11-7-4-8-12-1 6/h3-14H,1-2H3/t14-/m1/s1; JNPNRKXZLIGUCT-CQSZACIVSA-N |
C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4 ccccc4; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3 ccccc3)c4ccccc4; CC(c1ccccc1)SC2=Nc3c(cn n3C)C(=O)N2c4ccccc4; C2(=O)N(c1ccccc1)C( =Nc3c2cnn3C)SC(C)c4ccccc4; C[CH](SC1=Nc2 n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4 |
1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 44809 |  VLZ ZINC000085576165 |
1 | C15 H30 O4 | InChI=1S/C15H30O4/c1-2-3- 4-5-6-7-8-9-10-11-15(18)1 9-14(12-16)13-17/h14,16-1 7H,2-13H2,1H3; ZUCMOZYYSZYRRM-UHFFFAOYSA-N |
CCCCCCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O )CCCCCCCCCCC |
1,3-dihydroxypropan-2-yl dodecanoate; 2-lauroylglycerol |
| 44810 |  VM0 |
2 | C24 H36 Cl N3 O8 S2 | InChI=1S/C24H36ClN3O8S2/c 1-14(2)10-18(28-23(32)36- 13-24(3,4)37-17-7-5-6-16( 25)12-17)21(30)27-19(22(3 1)38(33,34)35)11-15-8-9-2 6-20(15)29/h5-7,12,14-15, 18-19,22,31H,8-11,13H2,1- 4H3,(H,26,29)(H,27,30)(H, 28,32)(H,33,34,35)/t15-,1 8-,19-,22-/m0/s1; MOYGJNHMYWCTOO-BCSOYYNPSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H] (O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2) Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S]( O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1 cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O) [C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC (C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C (O)S(=O)(=O)O |
(1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 44811 |  VM1 ZINC000000158696 |
2 | C10 H7 N O2 S | InChI=1S/C10H7NO2S/c12-10 (13)8-4-7(5-11-6-8)9-2-1- 3-14-9/h1-6H,(H,12,13); DFWKRZGYBOVSKW-UHFFFAOYSA-N |
c1cc(sc1)c2cc(cnc2)C(=O)O; O=C(O)c2cncc( c1sccc1)c2; OC(=O)c1cncc(c1)c2sccc2 |
5-(2-thienyl)nicotinic acid; 5-thiophen-2-ylpyridine-3-carboxylic acid; 5-(thien-2-yl)nicotinic acid |
| 44812 |  VM2 ZINC000095920860 |
2 | C13 H25 N O4 | InChI=1S/C13H25NO4/c15-7- 9-10(12(17)13(18)11(9)16) 14-6-8-4-2-1-3-5-8/h8-18H ,1-7H2/t9-,10+,11+,12-,13 -/m0/s1; PETSRUBXPDOLKZ-QWQWKMKNSA-N |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H ]1NCC2CCCCC2; C1CCC(CC1)CNC2C(C(C(C2O)O) O)CO; C1CCC(CC1)CN[C@@H]2[C@@H]([C@H]([C @@H]([C@H]2O)O)O)CO; OC[CH]1[CH](O)[CH]( O)[CH](O)[CH]1NCC2CCCCC2; OC2C(NCC1CCCCC 1)C(C(O)C2O)CO |
(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol |
| 44813 |  VM3 |
2 | C20 H15 Cl N2 | InChI=1S/C20H15ClN2/c21-1 6-7-5-15(6-8-16)20(9-10-2 0)18-13-14-3-1-2-4-17(14) 19-22-11-12-23(18)19/h1-8 ,11-13H,9-10H2; ASWUWXCCIBIVFW-UHFFFAOYSA-N |
c1ccc2c(c1)cc(n3c2ncc3)C4(CC4)c5ccc(cc5) Cl; Clc1ccc(cc1)C2(CC2)c3cc4ccccc4c5nccn 35 |
5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline |
| 44814 |  VM4 |
1 | C20 H18 N4 O2 S | InChI=1S/C20H18N4O2S/c1-1 3(14-7-6-10-16(25)11-14)2 7-20-22-18-17(12-21-23(18 )2)19(26)24(20)15-8-4-3-5 -9-15/h3-13,25H,1-2H3/t13 -/m1/s1; RTSMRTUJWIBZAN-CYBMUJFWSA-N |
C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N 2c4ccccc4; C[CH](SC1=Nc2n(C)ncc2C(=O)N1c 3ccccc3)c4cccc(O)c4; O=C2N(c1ccccc1)C(=N c3c2cnn3C)SC(C)c4cc(ccc4)O; CC(c1cccc(c1 )O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4; C[C@@ H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc (O)c4 |
6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 44815 |  VM5 CHEMBL4438269 DB18890 ZINC000043172139 |
1 | C21 H13 Br Cl2 F N3 O4 S | InChI=1S/C21H13BrCl2FN3O4 S/c22-16-3-1-12(20(25)21( 16)32-14-6-11(10-26)5-13( 23)8-14)7-19(29)28-18-4-2 -15(9-17(18)24)33(27,30)3 1/h1-6,8-9H,7H2,(H,28,29) (H2,27,30,31); SBUUICLVCQQMFP-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c 2F)Oc3cc(cc(c3)Cl)C#N)Br; N[S](=O)(=O)c1 ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N )c2F)c(Cl)c1; Brc1ccc(CC(=O)Nc2ccc(cc2Cl )S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1 |
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide |
| 44816 |  VM6 |
0 | C31 H41 N2 O5 P | InChI=1S/C31H41N2O5P/c1-3 0(2)24-14-8-10-16-26(24)3 2(20-12-22-34)28(30)18-6- 5-7-19-29-31(3,4)25-15-9- 11-17-27(25)33(29)21-13-2 3-38-39(35,36)37/h5-6,8-1 1,14-19,34H,7,12-13,20-23 H2,1-4H3,(H2,35,36,37)/b6 -5-,28-18+,29-19+; JZJHOUUCIMFVDB-LBWZNSRUSA-N |
CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CC CO)(C)C)CCCOP(=O)(O)O)C; CC1(C)C(=CCC=CC =C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O) =O)c4ccccc14; CC1(C)c2ccccc2N(CCCO)\C1=C \C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C )C; CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c 4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C; CC1( C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C )N(CCCO[P](O)(O)=O)c4ccccc14 |
3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite |
| 44817 |  VM7 CHEMBL4159633 ZINC000065336921 |
2 | C14 H12 O4 S | InChI=1S/C14H12O4S/c1-19( 17,18)13-7-3-5-11(9-13)10 -4-2-6-12(8-10)14(15)16/h 2-9H,1H3,(H,15,16); CRFKLEDBWMGUED-UHFFFAOYSA-N |
CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O; C[ S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O |
3-(3-methylsulfonylphenyl)benzoic acid |
| 44818 |  VM8 |
2 | C21 H20 N2 | InChI=1S/C21H20N2/c1-21(2 ,15-16-8-4-3-5-9-16)19-14 -17-10-6-7-11-18(17)20-22 -12-13-23(19)20/h3-14H,15 H2,1-2H3; XLRFROIINIWWJO-UHFFFAOYSA-N |
CC(C)(Cc1ccccc1)c2cc3ccccc3c4n2ccn4; CC( C)(Cc1ccccc1)c2cc3ccccc3c4nccn24 |
5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline |
| 44819 |  VM9 |
2 | C29 H31 Cl F5 N7 O | InChI=1S/C29H31ClF5N7O/c1 -14-7-20(36)38-25(22(14)2 9(33,34)35)21-19(30)8-18- 24(23(21)32)39-27(40-26(1 8)41-11-16-3-4-17(12-41)3 7-16)43-13-28-5-2-6-42(28 )10-15(31)9-28/h7-8,15-17 ,37H,2-6,9-13H2,1H3,(H2,3 6,38)/t15-,16-,17+,28+/m1 /s1; YODMLRHFGATDGU-SBYGXYMLSA-N |
Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N 4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C @@H](C7)F)Cl)N; Cc1cc(N)nc(c2c(Cl)cc3c(n c(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C @@H]7CC[C@H](C6)N7)c1C(F)(F)F; Cc1cc(N)n c(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5) nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F; Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N 4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N; FC 1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3 C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1 |
(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine |
| 44820 |  VMA |
1 | C19 H17 N5 O S | InChI=1S/C19H17N5OS/c1-13 (16-10-6-7-11-20-16)26-19 -22-17-15(12-21-23(17)2)1 8(25)24(19)14-8-4-3-5-9-1 4/h3-13H,1-2H3/t13-/m1/s1; DFGGDGDTSVXBMC-CYBMUJFWSA-N |
c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4 ccccc4; C[C@H](c1ccccn1)SC2=Nc3c(cnn3C)C (=O)N2c4ccccc4; CC(c1ccccn1)SC2=Nc3c(cnn 3C)C(=O)N2c4ccccc4; C[CH](SC1=Nc2n(C)ncc 2C(=O)N1c3ccccc3)c4ccccn4; C[C@@H](SC1=N c2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4 |
1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 44821 |  VMB CHEMBL5416566 |
2 | C25 H20 F6 N2 O2 | InChI=1S/C25H20F6N2O2/c1- 33(2)23(35)21(16-6-5-7-18 (14-16)25(29,30)31)32-22( 34)20-9-4-3-8-19(20)15-10 -12-17(13-11-15)24(26,27) 28/h3-14,21H,1-2H3,(H,32, 34)/t21-/m0/s1; XHKLRVAMXWYKMX-NRFANRHFSA-N |
CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2 )C(F)(F)F)c3cccc(c3)C(F)(F)F; CN(C)C(=O) C(c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc (cc3)C(F)(F)F; CN(C)C(=O)[CH](NC(=O)c1cc ccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F) F; CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC (=O)c2ccccc2c3ccc(cc3)C(F)(F)F; O=C(NC(c 1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1c cc(cc1)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide |
| 44822 |  VMC ZINC000065536492 |
3 | C23 H27 N3 O2 | InChI=1S/C23H27N3O2/c1-25 -13-6-9-19(25)12-14-26-16 -24-22(17-7-4-3-5-8-17)23 (26)18-10-11-20(27)21(15- 18)28-2/h3-5,7-8,10-11,15 -16,19,27H,6,9,12-14H2,1- 2H3/t19-/m0/s1; YGPHAIXUDLLWHC-IBGZPJMESA-N |
CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4 ccccc4; COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C )cnc2c4ccccc4; COc1cc(ccc1O)c2n(CC[CH]3C CCN3C)cnc2c4ccccc4; CN1CCCC1CCn2cnc(c2c3 ccc(c(c3)OC)O)c4ccccc4; Oc1c(OC)cc(cc1)c 2n(cnc2c3ccccc3)CCC4N(CCC4)C |
2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol |
| 44823 |  VMD |
2 | C20 H32 N6 O5 S | InChI=1S/C20H32N6O5S/c1-1 4-19(31-20(2,3)30-14)18(2 7)12-22-9-4-10-26-13-16(2 4-25-26)11-23-15-5-7-17(8 -6-15)32(21,28)29/h5-8,13 -14,18-19,22-23,27H,4,9-1 2H2,1-3H3,(H2,21,28,29)/t 14-,18-,19-/m1/s1; FIIMEVMRINWZGW-NIKGAXFTSA-N |
CC1C(OC(O1)(C)C)C(CNCCCn2cc(nn2)CNc3ccc( cc3)S(=O)(=O)N)O; C[C@H]1OC(C)(C)O[C@H]1 [C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O) =O)nn2; C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCC n2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2; C[C@@ H]1[C@@H](OC(O1)(C)C)[C@@H](CNCCCn2cc(nn 2)CNc3ccc(cc3)S(=O)(=O)N)O |
4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
| 44824 |  VME CHEMBL1209949 ZINC000054954741 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-4(2) 5(7)6(8)9-3/h4-5H,7H2,1-3 H3/t5-/m0/s1; CEMZBWPSKYISTN-YFKPBYRVSA-N |
CC(C)[C@@H](C(=O)OC)N; COC(=O)[CH](N)C(C )C; O=C(OC)C(N)C(C)C; COC(=O)[C@@H](N)C( C)C; CC(C)C(C(=O)OC)N |
METHYL L-VALINATE; O-METHYLVALINE |
| 44825 |  VMF CHEMBL469844 ZINC000005766623 |
4 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-1-3- 5(10)6(11)4(2-9)7-3/h3-11 H,1-2H2/t3-,4-,5-,6+/m1/s 1; PFYHYHZGDNWFIF-KAZBKCHUSA-N |
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O; C(C1 C(C(C(N1)CO)O)O)O; C([C@@H]1[C@H]([C@H]( [C@H](N1)CO)O)O)O; OC[CH]1N[CH](CO)[CH]( O)[CH]1O |
(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol |
| 44826 |  VMG |
1 | C22 H22 N4 O2 S | InChI=1S/C22H22N4O2S/c1-1 5(17-6-4-3-5-7-17)29-22-2 4-20-19(14-23-25(20)2)21( 28)26(22)18-10-8-16(9-11- 18)12-13-27/h3-11,14-15,2 7H,12-13H2,1-2H3/t15-/m1/ s1; ZYDLSTYFDFDODX-OAHLLOKOSA-N |
C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc 3)c4ccccc4; C[C@H](c1ccccc1)SC2=Nc3c(cnn 3C)C(=O)N2c4ccc(cc4)CCO; O=C2c1cnn(c1N=C (N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C; CC(c1c cccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CC O; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(C CO)cc3)c4ccccc4 |
5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 44827 |  VMH CHEMBL5421826 |
2 | C29 H24 F6 N4 O2 | InChI=1S/C29H24F6N4O2/c1- 38(2)27(41)25(19-5-4-6-21 (15-19)29(33,34)35)37-26( 40)23-16-18(24-13-14-36-3 9(24)3)9-12-22(23)17-7-10 -20(11-8-17)28(30,31)32/h 4-16,25H,1-3H3,(H,37,40)/ t25-/m0/s1; KNKLXKBJJSPVFJ-VWLOTQADSA-N |
Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C (F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F; C N(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; CN( C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; Cn1 nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(= O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F; Cn1c(c cn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C( F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F |
(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide |
| 44828 |  VMI |
2 | C18 H32 N4 O11 P3 S | InChI=1S/C18H31N4O11P3S/c 1-5-6-8-31-34(24,25)18(4, 23)17-22(11-14-10-20-13(3 )21-16(14)19)12(2)15(37-1 7)7-9-32-36(29,30)33-35(2 6,27)28/h10,23H,5-9,11H2, 1-4H3,(H5-,19,20,21,24,25 ,26,27,28,29,30)/p+1/t18- /m0/s1; KQPODQFTFSEDTF-SFHVURJKSA-O |
CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(= O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C CCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(= O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C CCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O) OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O; CCCCOP(= O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP( =O)(O)O)C)Cc2cnc(nc2N)C)O)O |
[(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid |
| 44829 |  VMJ |
1 | C21 H20 N4 O2 S | InChI=1S/C21H20N4O2S/c1-1 4(16-6-4-3-5-7-16)28-21-2 3-19-18(12-22-24(19)2)20( 27)25(21)17-10-8-15(13-26 )9-11-17/h3-12,14,26H,13H 2,1-2H3/t14-/m1/s1; CXENUIKHQIZUDG-CQSZACIVSA-N |
C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4 ccc(cc4)CO; C[CH](SC1=Nc2n(C)ncc2C(=O)N1 c3ccc(CO)cc3)c4ccccc4; CC(c1ccccc1)SC2=N c3c(cnn3C)C(=O)N2c4ccc(cc4)CO; C[C@@H](S C1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4cccc c4; O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC( C)c4ccccc4 |
5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 44830 |  VMK CHEMBL4301324 |
1 | C14 H14 F N | InChI=1S/C14H14FN/c15-14- 3-1-2-13(10-14)12-6-4-11( 5-7-12)8-9-16/h1-7,10H,8- 9,16H2; QQIZQBKKQAFAJV-UHFFFAOYSA-N |
NCCc1ccc(cc1)c2cccc(F)c2; c1cc(cc(c1)F)c 2ccc(cc2)CCN |
2-[4-(3-fluorophenyl)phenyl]ethanamine |
| 44831 |  VML CHEMBL5434369 |
2 | C24 H19 F6 N3 O2 | InChI=1S/C24H19F6N3O2/c1- 33(2)22(35)20(15-4-3-5-17 (12-15)24(28,29)30)32-21( 34)19-13-31-11-10-18(19)1 4-6-8-16(9-7-14)23(25,26) 27/h3-13,20H,1-2H3,(H,32, 34)/t20-/m0/s1; ZMELGOOSPVFBKG-FQEVSTJZSA-N |
CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O )c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[ CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3c ccc(c3)C(F)(F)F; CN(C)C(=O)C(c1cccc(c1)C (F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F ; CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(c c2)C(F)(F)F)c3cccc(c3)C(F)(F)F; O=C(NC(c 1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1c cc(cc1)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 44832 |  VMM |
1 | C10 H16 N6 O7 S | InChI=1S/C10H16N6O7S/c1-1 1-9(13-19)8-7-5(3-12-15(7 )2)6(4-16(8)10(17)18)14-2 3-24(20,21)22/h3,6,8,14,1 9H,4H2,1-2H3,(H,11,13)(H, 17,18)(H,20,21,22)/t6-,8- /m0/s1; TVYRNFNEBLNAMJ-XPUUQOCRSA-N |
CNC(=N/O)\[C@H]1N(C[C@H](NO[S](O)(=O)=O) c2cnn(C)c12)C(O)=O; CN/C(=N\O)/[C@@H]1c2 c(cnn2C)[C@H](CN1C(=O)O)NOS(=O)(=O)O; CN C(=NO)[CH]1N(C[CH](NO[S](O)(=O)=O)c2cnn( C)c12)C(O)=O; c12cnn(C)c1C(C(\NC)=N\O)N( C(=O)O)CC2NOS(=O)(O)=O; CNC(=NO)C1c2c(cn n2C)C(CN1C(=O)O)NOS(=O)(=O)O |
ETX0462 (Bound form); (4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid |
| 44833 |  VMN |
1 | C12 H10 Cl N O2 | InChI=1S/C12H10ClNO2/c13- 10-3-1-9(2-4-10)8-14-6-5- 11(15)7-12(14)16/h1-7,15H ,8H2; BQQOYSQBBQLOAB-UHFFFAOYSA-N |
OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1; Clc1ccc( cc1)CN1C=CC(O)=CC1=O; c1cc(ccc1CN2C=CC(= CC2=O)O)Cl |
1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1H)-one |
| 44834 |  VMO |
2 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-7-2- 5(9)6(10)4(7)3-8/h4-6,8-1 0H,2-3H2,1H3/t4-,5-,6+/m1 /s1; UBVOJPDDTVFNFJ-PBXRRBTRSA-N |
CN1CC(C(C1CO)O)O; CN1C[C@H]([C@H]([C@H]1 CO)O)O; CN1C[C@@H](O)[C@@H](O)[C@H]1CO; CN1C[CH](O)[CH](O)[CH]1CO |
(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol |
| 44835 |  VMP CHEMBL490001 ZINC000045506153 |
2 | C18 H20 N2 O7 | InChI=1S/C18H20N2O7/c21-8 -12-13(22)14(23)15(24)17( 27-12)20-18(26)19-16(25)1 1-6-5-9-3-1-2-4-10(9)7-11 /h1-7,12-15,17,21-24H,8H2 ,(H2,19,20,25,26)/t12-,13 -,14+,15-,17-/m1/s1; CWTXJPICSREUOK-OWVAZHOYSA-N |
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3 c2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC( C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3; OC[ CH]1O[CH](NC(=O)NC(=O)c2ccc3ccccc3c2)[CH ](O)[CH](O)[CH]1O; c1ccc2cc(ccc2c1)C(=O) NC(=O)NC3C(C(C(C(O3)CO)O)O)O; c1ccc2cc(c cc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@ @H]([C@H](O3)CO)O)O)O |
N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide |
| 44836 |  VMQ CHEMBL5420013 |
2 | C25 H18 F9 N3 O2 | InChI=1S/C25H18F9N3O2/c1- 37(2)22(39)20(14-9-16(24( 29,30)31)11-17(10-14)25(3 2,33)34)36-21(38)19-12-35 -8-7-18(19)13-3-5-15(6-4- 13)23(26,27)28/h3-12,20H, 1-2H3,(H,36,38)/t20-/m0/s 1; DCMIBXDFFZEPBX-FQEVSTJZSA-N |
CN(C)C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F )NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C) C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F) (F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; CN(C) C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F )F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; O=C(NC( c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C) c1cnccc1c1ccc(cc1)C(F)(F)F; CN(C)C(=O)[C @H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c 2cnccc2c3ccc(cc3)C(F)(F)F |
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 44837 |  VMR |
1 | C16 H15 Cl N2 O | InChI=1S/C16H15ClN2O/c17- 13-4-6-14(7-5-13)20-15-3- 1-2-11(8-15)12-9-16(18)19 -10-12/h1-8,12H,9-10H2,(H 2,18,19)/t12-/m0/s1; YHXWMEXRFSXVKK-LBPRGKRZSA-N |
Clc1ccc(Oc2cccc(c2)[C@@H]3CNC(=N)C3)cc1; c1cc(cc(c1)Oc2ccc(cc2)Cl)C3CC(=N)NC3; C lc1ccc(Oc2cccc(c2)[CH]3CNC(=N)C3)cc1; [H ]/N=C\1/C[C@@H](CN1)c2cccc(c2)Oc3ccc(cc3 )Cl |
(4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine |
| 44838 |  VMS CHEMBL1163084 ZINC000016051621 |
1 | C15 H23 N7 O7 S | InChI=1S/C15H23N7O7S/c1-6 (2)8(16)14(25)21-30(26,27 )28-3-7-10(23)11(24)15(29 -7)22-5-20-9-12(17)18-4-1 9-13(9)22/h4-8,10-11,15,2 3-24H,3,16H2,1-2H3,(H,21, 25)(H2,17,18,19)/t7-,8+,1 0-,11-,15-/m1/s1; TXCZGHBHNXNXMA-CYUGOOACSA-N |
CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc 3c2ncnc3N)O)O)N; O=C(NS(=O)(=O)OCC3OC(n2 cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C; CC(C)[ C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[ C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([ C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)[ CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH] (O)[CH]1O)n2cnc3c(N)ncnc23 |
5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE |
| 44839 |  VMT CHEMBL476516 ZINC000000406936 |
8 | C8 H10 Br N | InChI=1S/C8H10BrN/c9-8-3- 1-7(2-4-8)5-6-10/h1-4H,5- 6,10H2; ZSZCXAOQVBEPME-UHFFFAOYSA-N |
NCCc1ccc(Br)cc1; c1cc(ccc1CCN)Br | 2-(4-bromophenyl)ethanamine; 4-Bromophenethylamine |
| 44840 |  VMV ZINC000040917430 |
1 | C20 H25 N7 O5 | InChI=1S/C20H25N7O5/c21-1 7-16-13(26-20(22)27-17)6- 5-12(24-16)9-23-11-3-1-10 (2-4-11)18(30)25-14(19(31 )32)7-8-15(28)29/h1-4,12, 14,23-24H,5-9H2,(H,25,30) (H,28,29)(H,31,32)(H4,21, 22,26,27)/t12-,14-/m0/s1; NJZPEYYRVZHUEO-JSGCOSHPSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@@H]2CCc3c(c(nc(n3)N)N)N2; Nc1nc(N)c2N [C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](C CC(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O) O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2; Nc1nc (N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH] (CCC(O)=O)C(O)=O; c2(N)nc3CCC(CNc1ccc(C( NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N |
N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid |
| 44841 |  VMW CHEMBL5405635 |
2 | C25 H21 F6 N3 O2 | InChI=1S/C25H21F6N3O2/c1- 14-10-16(12-18(11-14)25(2 9,30)31)21(23(36)34(2)3)3 3-22(35)20-13-32-9-8-19(2 0)15-4-6-17(7-5-15)24(26, 27)28/h4-13,21H,1-3H3,(H, 33,35)/t21-/m0/s1; KPDNRBOZALCFHR-NRFANRHFSA-N |
Cc1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)C)NC(=O) c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[C H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc (C)cc(c3)C(F)(F)F; CN(C)C(=O)[C@@H](NC(= O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c 3)C(F)(F)F; O=C(NC(c1cc(C)cc(c1)C(F)(F)F )C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F; Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N(C)C)N C(=O)c2cnccc2c3ccc(cc3)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 44842 |  VMX ZINC000058638696 |
3 | C13 H21 N7 O5 S | InChI=1S/C13H21N7O5S/c14- 2-1-3-26(23,24)19-4-7-9(2 1)10(22)13(25-7)20-6-18-8 -11(15)16-5-17-12(8)20/h5 -7,9-10,13,19,21-22H,1-4, 14H2,(H2,15,16,17)/t7-,9- ,10-,13-/m1/s1; GCNSCCULRVBOML-QYVSTXNMSA-N |
NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(N)ncnc23; NCCC[S](=O)(=O)NC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@ H]([C@H](O3)CNS(=O)(=O)CCCN)O)O)N; c1nc( c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)CCCN) O)O)N |
5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine |
| 44843 |  VMY CHEMBL3088172 ZINC000095921165 |
6 | C18 H16 F2 N6 O S2 | InChI=1S/C18H16F2N6OS2/c1 -10-9-28-15(21-10)18(2,27 )16-23-24-17(29-16)22-14- 6-7-26(25-14)8-11-12(19)4 -3-5-13(11)20/h3-7,9,27H, 8H2,1-2H3,(H,22,24,25)/t1 8-/m0/s1; UXRSVTXAGGLLHU-SFHVURJKSA-N |
Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cc cc4F)n3)nn2; Fc1cccc(F)c1Cn4nc(Nc2nnc(s2 )C(O)(c3nc(cs3)C)C)cc4; Cc1csc(n1)[C@@]( C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O; C c1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cc cc4F)F)O; Cc1csc(n1)[C@](C)(O)c2sc(Nc3cc n(Cc4c(F)cccc4F)n3)nn2 |
(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL |
| 44844 |  VMZ CHEMBL5397181 |
2 | C27 H33 Cl N6 O | InChI=1S/C27H33ClN6O/c1-1 9(35)33-14-16-34(17-15-33 )22-8-9-23-24(18-22)31-26 (32-25(23)30-13-12-29)27( 10-2-3-11-27)20-4-6-21(28 )7-5-20/h4-9,18H,2-3,10-1 7,29H2,1H3,(H,30,31,32); QNLFBABAPIXMQM-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4 (CCCC4)c5ccc(Cl)cc5; CC(=O)N1CCN(CC1)c2c cc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl |
1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone |
| 44845 |  VN0 |
2 | C7 H16 N2 O3 | InChI=1S/C7H16N2O3/c1-8-2 -4-6(11)7(12)5(3-10)9-4/h 4-12H,2-3H2,1H3/t4-,5-,6- ,7+/m1/s1; LPOCSFFEUYJDFL-GBNDHIKLSA-N |
CNC[CH]1N[CH](CO)[CH](O)[CH]1O; CNC[C@H] 1N[C@H](CO)[C@H](O)[C@@H]1O; CNCC1C(C(C( N1)CO)O)O; CNC[C@@H]1[C@H]([C@H]([C@H](N 1)CO)O)O |
(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol |
| 44846 |  VN1 |
8 | C22 H33 N9 O2 | InChI=1S/C22H33N9O2/c1-4- 15(2)21(18-13-30(28-27-18 )10-6-5-9-23)31-12-17(26- 29-31)14-33-19-8-7-16(22( 24)25)11-20(19)32-3/h7-8, 11-13,15,21H,4-6,9-10,14, 23H2,1-3H3,(H3,24,25)/t15 -,21-/m0/s1; DNIWQYWTKVVYDZ-BTYIYWSLSA-N |
CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc( cc3OC)C(=N)N; [H]/N=C(\c1ccc(c(c1)OC)OCc 2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC )/N; CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c( cc(/C(N)=N)cc3)OC)CC; CC[C@H](C)[C@H](n1 cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)n n3; CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N )=N)nn1)c3cn(CCCCN)nn3 |
4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide |
| 44847 |  VN2 |
2 | C34 H21 F9 N4 O2 | InChI=1S/C34H21F9N4O2/c35 -32(36,37)22-8-4-19(5-9-2 2)25-12-14-44-17-27(25)30 (48)47-29(21-2-1-3-24(16- 21)34(41,42)43)31(49)46-2 8-18-45-15-13-26(28)20-6- 10-23(11-7-20)33(38,39)40 /h1-18,29H,(H,46,49)(H,47 ,48)/t29-/m0/s1; BXBAJPGXWPVCNU-LJAQVGFWSA-N |
O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O) c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F )(F)F; c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N c2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc 4c5ccc(cc5)C(F)(F)F; FC(F)(F)c1ccc(cc1)c 2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc( cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F; c1cc(cc (c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C (F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F ; FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](N C(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c 5)C(F)(F)F |
N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 44848 |  VN3 |
6 | O3 V | InChI=1S/3O.V/q;;;-1; YTVPPYMZCLYRBX-UHFFFAOYSA-N |
O=[V-](=O)=O | VANADATE ION; METAVANADATE |
| 44849 |  VN4 |
29 | O3 V | InChI=1S/3O.V/q;;-1;; ALTWGIIQPLQAAM-UHFFFAOYSA-N |
[O-][V](=O)=O | oxido(dioxo)vanadium |
| 44850 |  VN5 CHEMBL5409735 |
1 | C25 H32 N6 O | InChI=1S/C25H32N6O/c1-30- 13-15-31(16-14-30)19-5-8- 21-22(17-19)28-24(29-23(2 1)27-12-11-26)25(9-10-25) 18-3-6-20(32-2)7-4-18/h3- 8,17H,9-16,26H2,1-2H3,(H, 27,28,29); XTLPTSDXAUSHCD-UHFFFAOYSA-N |
COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3 )N5CCN(C)CC5; CN1CCN(CC1)c2ccc3c(c2)nc(n c3NCCN)C4(CC4)c5ccc(cc5)OC |
~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine |
| 44851 |  VN6 |
1 | C30 H37 N9 O5 S2 | InChI=1S/C30H37N9O5S2/c1- 21-14-25(17-32)35-30(33-2 1)38-10-12-39(13-11-38)46 (43,44)26-7-5-24(6-8-26)3 4-29(40)27-15-22(18-37-19 -23(16-31)20-37)4-9-28(27 )36(2)45(3,41)42/h4-9,14- 15,23H,10-13,16,18-20,31H 2,1-3H3,(H,34,40); YZXAAZBUIFNWLC-UHFFFAOYSA-N |
CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3) [S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S ](C)(=O)=O; Cc1cc(nc(n1)N2CCN(CC2)S(=O)( =O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O )C)CN5CC(C5)CN)C#N |
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
| 44852 |  VN8 |
2 | C23 H25 Cl2 N3 O2 | InChI=1S/C23H25Cl2N3O2/c1 -26-19-8-9-28(14-16-10-17 (24)13-18(25)11-16)21(19) 23(30)27(2)20(22(26)29)12 -15-6-4-3-5-7-15/h3-7,10- 11,13,19-21H,8-9,12,14H2, 1-2H3/t19-,20+,21+/m1/s1; MWJQVEWYXAWYBM-HKBOAZHASA-N |
CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C (=O)N(C)[C@@H](Cc4ccccc4)C1=O; CN1C2CCN( C2C(=O)N(C(C1=O)Cc3ccccc3)C)Cc4cc(cc(c4) Cl)Cl; CN1[CH]2CCN(Cc3cc(Cl)cc(Cl)c3)[CH ]2C(=O)N(C)[CH](Cc4ccccc4)C1=O; Clc1cc(c c(Cl)c1)CN1CCC2N(C)C(=O)C(Cc3ccccc3)N(C) C(=O)C21; CN1[C@@H]2CCN([C@@H]2C(=O)N([C @H](C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl |
(3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione |
| 44853 |  VN9 CHEMBL388582 ZINC000000164635 |
5 | C9 H9 N O | InChI=1S/C9H9NO/c11-9-6-5 -7-3-1-2-4-8(7)10-9/h1-4H ,5-6H2,(H,10,11); TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
O=C1CCc2ccccc2N1; c1ccc2c(c1)CCC(=O)N2 | 3,4-dihydro-1~{H}-quinolin-2-one |
| 44854 |  VNB |
2 | C8 H18 N2 O3 | InChI=1S/C8H18N2O3/c1-10( 2)3-5-7(12)8(13)6(4-11)9- 5/h5-9,11-13H,3-4H2,1-2H3 /t5-,6-,7-,8+/m1/s1; UTJUIABWRUKQDR-XUTVFYLZSA-N |
CN(C)C[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O ; CN(C)C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O ; CN(C)C[CH]1N[CH](CO)[CH](O)[CH]1O; CN( C)CC1C(C(C(N1)CO)O)O |
(2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| 44855 |  VNC ZINC000006734240 |
1 | C10 H13 N O4 S | InChI=1S/C10H13NO4S/c1-11 (8-10(12)15-2)16(13,14)9- 6-4-3-5-7-9/h3-7H,8H2,1-2 H3; LGGYBAUTKKAFGO-UHFFFAOYSA-N |
O=S(=O)(N(C)CC(=O)OC)c1ccccc1; CN(CC(=O) OC)S(=O)(=O)c1ccccc1; COC(=O)CN(C)[S](=O )(=O)c1ccccc1 |
methyl N-(benzenesulfonyl)-N-methylglycinate |
| 44856 |  VND CHEMBL5190093 |
4 | C11 H23 N O5 | InChI=1S/C11H23NO5/c1-2-3 -4-12-7-5-11(17,6-13)10(1 6)9(15)8(7)14/h7-10,12-17 H,2-6H2,1H3/t7-,8-,9+,10- ,11-/m0/s1; OSBGPDPUURWCPT-HHKYUTTNSA-N |
CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O) [C@H]1O; N(C1CC(C(C(C1O)O)O)(CO)O)CCCC; CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O )O)(CO)O; CCCCNC1CC(C(C(C1O)O)O)(CO)O; C CCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O |
(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 44857 |  VNE |
1 | C12 H11 N O2 | InChI=1S/C12H11NO2/c1-15- 11-6-4-5-10(9-11)12(14)13 -7-2-3-8-13/h2-9H,1H3; ZOOZENPHQZOTKS-UHFFFAOYSA-N |
COc1cccc(c1)C(=O)n2cccc2 | (3-methoxyphenyl)-pyrrol-1-yl-methanone |
| 44858 |  VNF CHEMBL1236676 ZINC000034629627 |
1 | C24 H20 Cl N3 O | InChI=1S/C24H20ClN3O/c25- 22-12-10-19(11-13-22)18-6 -8-21(9-7-18)24(29)27-23( 16-28-15-14-26-17-28)20-4 -2-1-3-5-20/h1-15,17,23H, 16H2,(H,27,29)/t23-/m0/s1; CIFIVCCKVZFJFT-QHCPKHFHSA-N |
c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3 )c4ccc(cc4)Cl; Clc1ccc(cc1)c2ccc(cc2)C(= O)N[C@@H](Cn3ccnc3)c4ccccc4; c1ccc(cc1)C (Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl; Clc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](Cn3ccnc 3)c4ccccc4 |
4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide |
| 44859 |  VNG |
1 | C15 H12 N4 O2 S | InChI=1S/C15H12N4O2S/c20- 15(9-1-2-9)18-13-7-10(5-6 -16-13)11-3-4-12(22-11)14 -17-8-21-19-14/h3-9H,1-2H 2,(H,16,18,20); MRPLZYZSVZVELT-UHFFFAOYSA-N |
O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4; c 1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4 |
N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide |
| 44860 |  VNI CHEMBL1236677 ZINC000058655680 |
6 | C26 H19 Cl2 N5 O2 | InChI=1S/C26H19Cl2N5O2/c2 7-20-10-11-21(22(28)14-20 )23(15-33-13-12-29-16-33) 30-24(34)17-6-8-19(9-7-17 )26-32-31-25(35-26)18-4-2 -1-3-5-18/h1-14,16,23H,15 H2,(H,30,34)/t23-/m0/s1; CJPLMXOWZZCYHJ-QHCPKHFHSA-N |
c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4 ccnc4)c5ccc(cc5Cl)Cl; Clc1ccc([CH](Cn2cc nc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c( Cl)c1; c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O )N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl; Clc1cc c([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn 4)c5ccccc5)c(Cl)c1; Clc1ccc(c(Cl)c1)C(NC (=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5 |
N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide |
| 44861 |  VNJ CHEMBL2251601 ZINC000000164490 |
2 | C8 H9 N O | InChI=1S/C8H9NO/c1-6(10)7 -4-2-3-5-8(7)9/h2-5H,9H2, 1H3; GTDQGKWDWVUKTI-UHFFFAOYSA-N |
O=C(c1ccccc1N)C; CC(=O)c1ccccc1N | 2-aminoacetophenone |
| 44862 |  VNK ZINC000098209530 |
6 | C27 H52 N4 O5 | InChI=1S/C27H52N4O5/c1-10 -11-12-13-22(32)30-24(18( 4)5)27(36)28-20(14-15-23( 33)31(8)9)26(35)29-21(16- 17(2)3)25(34)19(6)7/h17-2 1,24-25,34H,10-16H2,1-9H3 ,(H,28,36)(H,29,35)(H,30, 32)/t20-,21-,24-,25-/m0/s 1; NHNWMUWCUHYJIR-NBMBROAQSA-N |
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C (C)C; CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@ H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H ](C(C)C)O; CCCCCC(=O)N[CH](C(C)C)C(=O)N[ CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH]( O)C(C)C; CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC( =O)N(C)C)C(=O)NC(CC(C)C)C(C(C)C)O; O=C(N C(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC )C(C)C)CCC(=O)N(C)C |
N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide; vinylketone carmaphycin analogue VNK1, double bound form |
| 44863 |  VNL DB02130 |
42 | C8 H7 O4 | InChI=1S/C8H8O4/c1-12-7-4 -5(8(10)11)2-3-6(7)9/h2-4 ,9H,1H3,(H,10,11)/p-1; WKOLLVMJNQIZCI-UHFFFAOYSA-M |
[O-]C(=O)c1cc(OC)c(O)cc1; COc1cc(ccc1O)C (=O)[O-]; COc1cc(ccc1O)C([O-])=O |
4-HYDROXY-3-METHOXYBENZOATE; vanillate |
| 44864 |  VNM |
1 | C30 H38 N9 O13 P | InChI=1S/C30H38N9O13P/c31 -25-24-18(35-29(32)36-25) 6-5-17(10-33-16-3-1-14(2- 4-16)26(43)34-19(28(45)46 )7-8-23(41)42)38(24)11-15 -12-39(30(47)37-27(15)44) 22-9-20(40)21(52-22)13-51 -53(48,49)50/h1-4,12,17,1 9-22,33,40H,5-11,13H2,(H, 34,43)(H,41,42)(H,45,46)( H,37,44,47)(H2,48,49,50)( H4,31,32,35,36)/t17-,19-, 20-,21+,22+/m0/s1; OYTZJQBUPHBEFY-GLOJMNGXSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)N C4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O) O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2 CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)NC4=O)C5 CC(C(O5)COP(=O)(O)O)O; C1(=O)N(C=C(C(N1) =O)CN2c4c(N)nc(nc4CCC2CNc3ccc(C(NC(C(=O) O)CCC(O)=O)=O)cc3)N)C5CC(O)C(COP(O)(=O)O )O5; Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O)[CH ](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CCc2n 1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O ; Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@ H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@@H](CC c2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C (O)=O |
(2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) |
| 44865 |  VNN ZINC000016580790 |
2 | C11 H16 N2 O S | InChI=1S/C11H16N2OS/c1-9- 7-10(8-15-9)11(14)13-5-3- 12(2)4-6-13/h7-8H,3-6H2,1 -2H3; SXUGOFSFLSCLEM-UHFFFAOYSA-N |
Cc1cc(cs1)C(=O)N1CCN(C)CC1; Cc1cc(cs1)C( =O)N2CCN(CC2)C; CN1CCN(CC1)C(=O)c2csc(C) c2 |
(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone |
| 44866 |  VNO |
2 | C8 H18 N2 O3 S | InChI=1S/C8H18N2O3S/c1-5- 14(12,13)7-6-10(4)8(11)9( 2)3/h5-7H2,1-4H3; UOXRWMXCKRZTCY-UHFFFAOYSA-N |
CC[S](=O)(=O)CCN(C)C(=O)N(C)C; CCS(=O)(= O)CCN(C)C(=O)N(C)C |
1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea |
| 44867 |  VNP ZINC000036470935 |
4 | C12 H20 N5 O6 P2 S | InChI=1S/C12H19N5O6P2S/c1 -8-11(3-4-23-25(21,22)16- 24(18,19)20)26-7-17(8)6-1 0-5-14-9(2)15-12(10)13/h5 ,7H,3-4,6H2,1-2H3,(H5-,13 ,14,15,16,18,19,20,21,22) /p+1; LWNISHVQCROCTL-UHFFFAOYSA-O |
Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O )=O)c2C)c(N)n1; Cc1ncc(C[n+]2csc(CCO[P]( O)(=O)N[P](O)(O)=O)c2C)c(N)n1; Cc1c(sc[n +]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O; O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(n c(nc2)C)N; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO [P@](=O)(NP(=O)(O)O)O |
3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-I UM; THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID |
| 44868 |  VNQ |
2 | C7 H15 N O4 | InChI=1S/C7H15NO4/c1-8-4( 2-9)6(11)7(12)5(8)3-10/h4 -7,9-12H,2-3H2,1H3/t4-,5- ,6-,7+/m1/s1; YWBPEHFIHKFMMC-GBNDHIKLSA-N |
CN1C(C(C(C1CO)O)O)CO; CN1[C@H](CO)[C@H]( O)[C@H](O)[C@H]1CO; CN1[C@@H]([C@H]([C@H ]([C@H]1CO)O)O)CO; CN1[CH](CO)[CH](O)[CH ](O)[CH]1CO |
(2~{R},3~{S},4~{R},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol |
| 44869 |  VNR ZINC000098209531 |
4 | C23 H35 N4 O16 P3 | InChI=1S/C23H35N4O16P3/c1 -4-14(5-6-41-46(39,40)43- 45(36,37)38)9-23-20(24-22 (32)25-21(23)31)27(16-8-1 3(3)12(2)7-15(16)26-23)10 -17(28)19(30)18(29)11-42- 44(33,34)35/h4,7-8,17-19, 26,28-30H,5-6,9-11H2,1-3H 3,(H,39,40)(H,25,31,32)(H 2,33,34,35)(H2,36,37,38)/ b14-4+/t17-,18+,19-,23+/m 0/s1; OAOWJIIZSRFUAL-QCJQWHCGSA-N |
CC=C(CCOP(=O)(O)OP(=O)(O)O)CC12C(=O)NC(= O)N=C1N(c3cc(c(cc3N2)C)C)CC(C(C(COP(=O)( O)O)O)O)O; CC=C(CCO[P](O)(=O)O[P](O)(O)= O)C[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O) [CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O; C/C =C(CCO[P](O)(=O)O[P](O)(O)=O)/C[C@@]12Nc 3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O) CO[P](O)(O)=O)C1=NC(=O)NC2=O; O=P(O)(O)O CC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc( c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O) O; C/C=C(\CCO[P@](=O)(O)OP(=O)(O)O)/C[C@ ]12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)C[C @@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 44870 |  VNS |
19 | C31 H29 F N4 O3 S | InChI=1S/C31H29FN4O3S/c1- 35-13-10-21(11-14-35)19-2 -4-20(5-3-19)22-6-7-23-18 -36(30(39)25(23)16-22)28( 26-17-24(32)8-9-27(26)37) 29(38)34-31-33-12-15-40-3 1/h2-9,12,15-17,21,28,37H ,10-11,13-14,18H2,1H3,(H, 33,34,38)/t28-/m1/s1; SYTVDTWRIZNVEW-MUUNZHRXSA-N |
CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(= O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3; O=C(N c1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4 ccc(cc4)C5CCN(C)CC5)C6)=O; CN1CCC(CC1)c2 ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc (F)ccc6O)C(=O)c4c3; CN1CCC(CC1)c2ccc(cc2 )c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(= O)Nc6nccs6; CN1CCC(CC1)c2ccc(cc2)c3ccc4c (c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc 6nccs6 |
(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide |
| 44871 |  VNT ZINC000098209532 |
4 | C25 H18 Cl2 N6 O2 | InChI=1S/C25H18Cl2N6O2/c2 6-19-10-11-20(21(27)12-19 )22(13-33-15-28-14-29-33) 30-23(34)16-6-8-18(9-7-16 )25-32-31-24(35-25)17-4-2 -1-3-5-17/h1-12,14-15,22H ,13H2,(H,30,34)/t22-/m0/s 1; KSMSKLCCSVEWDM-QFIPXVFZSA-N |
Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c 3ccccc3)cc4)Cn5ncnc5; c1ccc(cc1)c2nnc(o2 )c3ccc(cc3)C(=O)NC(Cn4cncn4)c5ccc(cc5Cl) Cl; c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[ C@@H](Cn4cncn4)c5ccc(cc5Cl)Cl; Clc1ccc([ CH](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5 ccccc5)c(Cl)c1; Clc1ccc([C@H](Cn2cncn2)N C(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1 |
N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide |
| 44872 |  VNU |
2 | C12 H16 N2 O | InChI=1S/C12H16N2O/c13-9- 11(15)14-12(7-4-8-12)10-5 -2-1-3-6-10/h1-3,5-6H,4,7 -9,13H2,(H,14,15); NFWJLHQGYPHNHW-UHFFFAOYSA-N |
c1ccc(cc1)C2(CCC2)NC(=O)CN; O=C(NC1(CCC1 )c1ccccc1)CN; NCC(=O)NC1(CCC1)c2ccccc2 |
N-(1-phenylcyclobutyl)glycinamide |
| 44873 |  VNV ZINC000000333972 |
4 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-9-6- 8(11-12-9)7-4-2-1-3-5-7/h 1-6H,10H2; HLOHVVZZMMMDMM-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(on2)N; Nc1onc(c1)c2ccccc2 | 3-phenyl-1,2-oxazol-5-amine |
| 44874 |  VNW |
0 | C11 H10 N2 O2 Se | InChI=1S/C11H10N2O2Se/c1- 16-9-5-8(11(14)15)13-10-6 (9)3-2-4-7(10)12/h2-5H,12 H2,1H3,(H,14,15); XNDKSZNZLHRFIR-UHFFFAOYSA-N |
C[Se]c1cc(nc2c(N)cccc12)C(O)=O; C[Se]c1c c(nc2c1cccc2N)C(=O)O |
8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid |
| 44875 |  VNX ZINC000002559289 |
1 | C4 H6 N4 | InChI=1S/C4H6N4/c1-2-3(1) 4-5-7-8-6-4/h3H,1-2H2,(H, 5,6,7,8); JOMBXHCJYIMCPC-UHFFFAOYSA-N |
C1CC1c2n[nH]nn2; C1CC1c1n[NH]nn1 | 5-cyclopropyl-2H-tetrazole |
| 44876 |  VNY ZINC000584905731 |
1 | C21 H24 O5 | InChI=1S/C21H24O5/c1-13(1 1-17-19(23)21(25)20(24)18 (12-22)26-17)14-7-9-16(10 -8-14)15-5-3-2-4-6-15/h2- 11,17-25H,12H2,1H3/b13-11 +/t17-,18-,19-,20-,21-/m1 /s1; CZOUTUOSDBYBBC-OBPXZMPXSA-N |
C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O) [C@@H]1O)c2ccc(cc2)c3ccccc3; C/C(=C\[C@@ H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O) /c2ccc(cc2)c3ccccc3; CC(=C[CH]1O[CH](CO) [CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3; CC(=CC1C(C(C(C(O1)CO)O)O)O)c2ccc(cc2)c3 ccccc3 |
PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE |
| 44877 |  VNZ CHEMBL471737 DB09083 ZINC000003805768 |
6 | C27 H36 N2 O5 | InChI=1S/C27H36N2O5/c1-28 (17-21-11-20-14-25(33-4)2 6(34-5)16-22(20)21)8-6-9- 29-10-7-18-12-23(31-2)24( 32-3)13-19(18)15-27(29)30 /h12-14,16,21H,6-11,15,17 H2,1-5H3/t21-/m1/s1; ACRHBAYQBXXRTO-OAQYLSRUSA-N |
CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3C c4c3cc(c(c4)OC)OC; COc1cc2CCN(CCCN(C)C[C @H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC; CO c1cc2CCN(CCCN(C)C[CH]3Cc4cc(OC)c(OC)cc34 )C(=O)Cc2cc1OC; CN(CCCN1CCc2cc(c(cc2CC1= O)OC)OC)CC3Cc4c3cc(c(c4)OC)OC |
Ivabradine; 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one; 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one |
| 44878 |  VO0 |
2 | C7 H16 N2 O3 | InChI=1S/C7H16N2O3/c1-9-4 (2-8)6(11)7(12)5(9)3-10/h 4-7,10-12H,2-3,8H2,1H3/t4 -,5-,6-,7+/m1/s1; NUCGMCIENZGSKH-GBNDHIKLSA-N |
CN1[C@H](CN)[C@@H](O)[C@@H](O)[C@H]1CO; CN1C(C(C(C1CO)O)O)CN; CN1[C@@H]([C@H]([C @H]([C@H]1CO)O)O)CN; CN1[CH](CN)[CH](O)[ CH](O)[CH]1CO |
(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol |
| 44879 |  VO1 CHEMBL2430868 ZINC000095081166 |
1 | C16 H15 N3 O S | InChI=1S/C16H15N3OS/c1-12 -11-21-16(18-12)19-15-14( 8-5-9-17-15)20-10-13-6-3- 2-4-7-13/h2-9,11H,10H2,1H 3,(H,17,18,19); LPJWCRSWBACCSH-UHFFFAOYSA-N |
Cc1csc(Nc2ncccc2OCc3ccccc3)n1; n2cccc(OC c1ccccc1)c2Nc3nc(cs3)C; Cc1csc(n1)Nc2c(c ccn2)OCc3ccccc3 |
3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine |
| 44880 |  VO2 CHEMBL2430855 ZINC000095921074 |
1 | C17 H17 N3 O S | InChI=1S/C17H17N3OS/c1-12 -8-15(21-10-14-6-4-3-5-7- 14)16(18-9-12)20-17-19-13 (2)11-22-17/h3-9,11H,10H2 ,1-2H3,(H,18,19,20); QFOFZZJJRFMLKB-UHFFFAOYSA-N |
n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C; Cc1c nc(Nc2scc(C)n2)c(OCc3ccccc3)c1; Cc1cc(c( nc1)Nc2nc(cs2)C)OCc3ccccc3 |
3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine |
| 44881 |  VO3 |
1 | O13 V4 | InChI=1S/13O.4V/q;;;;;;;6 *-1;;;;; JXIADNYSXBZKBU-UHFFFAOYSA-N |
[O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)( [O-])O[V](=O)([O-])[O-]; [O-][V]([O-])(= O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-]) ([O-])=O |
TETRAMETAVANADATE |
| 44882 |  VO4 |
106 | O4 V | InChI=1S/4O.V/q;3*-1;; LSGOVYNHVSXFFJ-UHFFFAOYSA-N |
[O-][V]([O-])([O-])=O; [O-][V](=O)([O-]) [O-] |
VANADATE ION |
| 44883 |  VO5 ZINC000037022059 |
2 | C9 H13 N O3 S | InChI=1S/C9H13NO3S/c1-3-1 0-14(11,12)9-7-5-4-6-8(9) 13-2/h4-7,10H,3H2,1-2H3; WLSLKKLIABBOLC-UHFFFAOYSA-N |
CCNS(=O)(=O)c1ccccc1OC; O=S(=O)(NCC)c1cc ccc1OC; CCN[S](=O)(=O)c1ccccc1OC |
N-ethyl-2-methoxybenzene-1-sulfonamide |
| 44884 |  VO6 |
1 | C12 H15 As N6 O S2 | InChI=1S/C12H15AsN6OS2/c1 4-10-17-11(15)19-12(18-10 )16-8-3-1-7(2-4-8)13-21-6 -9(5-20)22-13/h1-4,9,20H, 5-6H2,(H5,14,15,16,17,18, 19)/t9-,13+/m0/s1; JCYZMTMYPZHVBF-TVQRCGJNSA-N |
c1cc(ccc1Nc2nc(nc(n2)N)N)[As@@]3SC[C@@H] (S3)CO; Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH ](CO)S3)n1; Nc1nc(N)nc(Nc2ccc(cc2)[As@@] 3SC[C@H](CO)S3)n1; c1cc(ccc1Nc2nc(nc(n2) N)N)[As]3SCC(S3)CO |
[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol |
| 44885 |  VO7 CHEMBL3353411 ZINC000147059673 |
5 | C27 H31 N7 O2 | InChI=1S/C27H31N7O2/c1-6- 26(35)30-22-15-23(25(36-5 )16-24(22)34(4)14-13-33(2 )3)32-27-28-12-11-21(31-2 7)19-17-29-20-10-8-7-9-18 (19)20/h6-12,15-17,29H,1, 13-14H2,2-5H3,(H,30,35)(H ,28,31,32); IQNVEOMHJHBNHC-UHFFFAOYSA-N |
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc c(n2)c3c[nH]c4ccccc34; CN(C)CCN(C)c1cc(c (cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc 4)OC; c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c 3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C |
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide; AZ5104 |
| 44886 |  VO8 |
1 | C29 H23 N3 O4 | InChI=1S/C29H23N3O4/c1-2- 28(33)32-24-10-4-3-9-23(2 4)31(29(32)34)16-17-35-26 -11-5-6-12-27(26)36-25-13 -7-8-21-18-20(19-30)14-15 -22(21)25/h3-15,18H,2,16- 17H2,1H3; LHEUAVBYYKCINL-UHFFFAOYSA-N |
CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cc cc5c4ccc(c5)C#N; N#Cc1ccc2c(c1)cccc2Oc1c cccc1OCCN1c2ccccc2N(C(=O)CC)C1=O; CCC(=O )N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C# N)c5ccccc15 |
5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile |
| 44887 |  VO9 ZINC000036129980 |
2 | C10 H13 N O2 S | InChI=1S/C10H13NO2S/c12-6 -5-11(8-3-4-8)10(13)9-2-1 -7-14-9/h1-2,7-8,12H,3-6H 2; SOFDWZUMJONKNV-UHFFFAOYSA-N |
c1cc(sc1)C(=O)N(CCO)C2CC2; O=C(N(CCO)C1C C1)c1cccs1; OCCN(C1CC1)C(=O)c2sccc2 |
N-cyclopropyl-N-(2-hydroxyethyl)thiophene-2-carboxamide |
| 44888 |  VOA |
20 | C20 H19 Cl N4 O2 | InChI=1S/C20H19ClN4O2/c1- 12(20(26)25-15-3-5-19(21) 23-10-15)24-14-2-4-18-17( 8-14)16-6-7-27-11-13(16)9 -22-18/h2-5,8-10,12,24H,6 -7,11H2,1H3,(H,25,26)/t12 -/m0/s1; KABILIUXKOMPNU-LBPRGKRZSA-N |
CC(C(=O)Nc1ccc(nc1)Cl)Nc2ccc3c(c2)c4c(cn 3)COCC4; C[C@@H](C(=O)Nc1ccc(nc1)Cl)Nc2c cc3c(c2)c4c(cn3)COCC4; C[CH](Nc1ccc2ncc3 COCCc3c2c1)C(=O)Nc4ccc(Cl)nc4; Clc1ccc(c n1)NC(=O)C(C)Nc1cc2c3CCOCc3cnc2cc1; C[C@ H](Nc1ccc2ncc3COCCc3c2c1)C(=O)Nc4ccc(Cl) nc4 |
N-(6-chloropyridin-3-yl)-N~2~-(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)-L-alaninamide |
| 44889 |  VOB |
1 | C12 H18 N2 O3 | InChI=1S/C12H18N2O3/c1-3- 13(4-2)9-10-17-12-7-5-11( 6-8-12)14(15)16/h5-8H,3-4 ,9-10H2,1-2H3/q+4; WUOVDRBJVQQBFM-UHFFFAOYSA-N |
CCN(CC)CCOc1ccc(cc1)[N+4](=O)=O | ~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine |
| 44890 |  VOC CHEMBL5597334 |
1 | C16 H16 N4 O2 | InChI=1S/C16H16N4O2/c1-2- 10-4-3-5-11-14(10)18-19-1 5(11)16(21)20-7-6-13-12(8 -20)17-9-22-13/h3-5,9H,2, 6-8H2,1H3,(H,18,19); JCOAMLYFOYJAMQ-UHFFFAOYSA-N |
CCc1cccc2c([nH]nc12)C(=O)N3CCc4ocnc4C3; CCc1cccc2c1n[nH]c2C(=O)N3CCc4c(nco4)C3 |
6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone |
| 44891 |  VOD |
1 | C9 H10 O3 S | InChI=1S/C9H10O3S/c1-2-8- 3-5-9(6-4-8)7-13(10,11)12 /h2-6H,1,7H2,(H,10,11,12); SDXKWPVFZWZYNK-UHFFFAOYSA-N |
O=S(=O)(O)Cc1ccc(cc1)\C=C; C=Cc1ccc(cc1) CS(=O)(=O)O; O[S](=O)(=O)Cc1ccc(C=C)cc1 |
(4-VINYLPHENYL)METHANESULFONIC ACID |
| 44892 |  VOE ZINC000001598924 |
1 | C10 H15 N | InChI=1S/C10H15N/c1-2-9(8 -11)10-6-4-3-5-7-10/h3-7, 9H,2,8,11H2,1H3/t9-/m0/s1; PLWALTDUYKDGRF-VIFPVBQESA-N |
CC[C@@H](CN)c1ccccc1; NCC(CC)c1ccccc1; C C[CH](CN)c1ccccc1; CCC(CN)c1ccccc1 |
(2R)-2-phenylbutan-1-amine |
| 44893 |  VOF |
1 | C10 H8 F2 N3 O | InChI=1S/C10H8F2N3O/c11-1 0(15-7-14(12)6-13-15)9(16 )8-4-2-1-3-5-8/h1-7,10H/t 10-/m0/s1; RVNIFDQWHFAHJY-JTQLQIEISA-N |
F[CH](n1c[n](F)cn1)C(=O)c2ccccc2; c1ccc( cc1)C(=O)[C@H](N2C=[N](C=N2)F)F; F[C@@H] (n1c[n](F)cn1)C(=O)c2ccccc2; c1ccc(cc1)C (=O)C(N2C=[N](C=N2)F)F |
(2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone |
| 44894 |  VOG CHEMBL476960 DB04878 ZINC000003788703 |
4 | C10 H21 N O7 | InChI=1S/C10H21NO7/c12-2- 5(3-13)11-6-1-10(18,4-14) 9(17)8(16)7(6)15/h5-9,11- 18H,1-4H2/t6-,7-,8+,9-,10 -/m0/s1; FZNCGRZWXLXZSZ-CIQUZCHMSA-N |
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H] (O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)NC(C O)CO; C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1 (CO)O)O)O)O)NC(CO)CO; C1(CC(C(C(C1O)O)O) NC(CO)CO)(O)CO; OCC(CO)N[CH]1C[C](O)(CO) [CH](O)[CH](O)[CH]1O |
(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; voglibose |
| 44895 |  VOH ZINC000000388569 |
7 | C9 H12 O3 | InChI=1S/C9H12O3/c1-11-8- 4-3-7(6-10)5-9(8)12-2/h3- 5,10H,6H2,1-2H3; OEGPRYNGFWGMMV-UHFFFAOYSA-N |
COc1ccc(cc1OC)CO; COc1ccc(CO)cc1OC | Veratryl alcohol |
| 44896 |  VOI CHEMBL5646898 |
1 | C20 H19 N3 O3 | InChI=1S/C20H19N3O3/c1-22 (2)20(24)9-11-25-18-6-3-4 -7-19(18)26-17-8-5-10-23- 14-15(13-21)12-16(17)23/h 3-8,10,12,14H,9,11H2,1-2H 3; UENZVQQFHDXFGK-UHFFFAOYSA-N |
CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N ; CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C #N; CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23 )C#N |
3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide |
| 44897 |  VOJ CHEMBL4787096 |
2 | C20 H19 F N6 O | InChI=1S/C20H19FN6O/c1-12 -17(11-24-26-12)14-8-19(2 0(22)23-10-14)28-13(2)16- 9-15(21)4-5-18(16)27-7-3- 6-25-27/h3-11,13H,1-2H3,( H2,22,23)(H,24,26)/t13-/m 0/s1; NLKNKFKEIUZQIO-ZDUSSCGKSA-N |
C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc 3n4cccn4; n3c(c(OC(c2cc(ccc2n1cccn1)F)C) cc(c3)c4cnnc4C)N; Cc1c(c[nH]n1)c2cc(c(nc 2)N)OC(C)c3cc(ccc3n4cccn4)F; Cc1c(c[nH]n 1)c2cc(c(nc2)N)O[C@@H](C)c3cc(ccc3n4cccn 4)F; C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc (F)ccc3n4cccn4 |
3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine |
| 44898 |  VOK CHEMBL450 DB00463 ZINC000005508997 |
1 | C9 H14 N2 O3 | InChI=1S/C9H14N2O3/c1-4-9 (5-2)6(12)10-8(14)11(3)7( 9)13/h4-5H2,1-3H3,(H,10,1 2,14); FWJKNZONDWOGMI-UHFFFAOYSA-N |
CCC1(C(=O)NC(=O)N(C1=O)C)CC; O=C1NC(=O)N (C)C(=O)C1(CC)CC; CCC1(CC)C(=O)NC(=O)N(C )C1=O |
5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione |
| 44899 |  VOL DB04383 ZINC000000392015 |
0 | C5 H13 N O | InChI=1S/C5H13NO/c1-4(2)5 (6)3-7/h4-5,7H,3,6H2,1-2H 3/t5-/m1/s1; NWYYWIJOWOLJNR-RXMQYKEDSA-N |
OCC(N)C(C)C; CC(C)[C@H](N)CO; CC(C)[CH]( N)CO; CC(C)[C@@H](CO)N; CC(C)C(CO)N |
L-VALINOL |
| 44900 |  VOM CHEMBL4783261 |
4 | C21 H18 F N5 O2 | InChI=1S/C21H18FN5O2/c1-1 2(16-11-15(22)4-6-18(16)2 7-8-2-7-25-27)29-19-10-14 -9-13(21(24)28)3-5-17(14) 26-20(19)23/h2-12H,1H3,(H 2,23,26)(H2,24,28)/t12-/m 0/s1; NWHCWMITPAFCOH-LBPRGKRZSA-N |
C[CH](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)cc c3n4cccn4; c1c(c(ccc1F)n2nccc2)C(Oc4c(nc 3c(cc(cc3)C(N)=O)c4)N)C; C[C@@H](c1cc(cc c1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N; C[ C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc 3n4cccn4; CC(c1cc(ccc1n2cccn2)F)Oc3cc4cc (ccc4nc3N)C(=O)N |
2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide |
| 44901 |  VON |
5 | C6 H11 N O5 | InChI=1S/C6H11NO5/c8-3-2( 6(11)12)1-7-5(10)4(3)9/h2 -5,7-10H,1H2,(H,11,12)/t2 -,3-,4-,5+/m0/s1; ZIPHSWANMLXHEB-NEEWWZBLSA-N |
C1[C@@H]([C@@H]([C@@H]([C@H](N1)O)O)O)C( =O)O; O[C@H]1NC[C@@H]([C@H](O)[C@@H]1O)C (O)=O; C1C(C(C(C(N1)O)O)O)C(=O)O; O[CH]1 NC[CH]([CH](O)[CH]1O)C(O)=O |
(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid |
| 44902 |  VOO |
2 | C26 H26 F N5 O2 | InChI=1S/C26H26FN5O2/c1-2 8-22-15-21(27)13-19-14-23 (30-24(19)22)26(34)32-10- 6-17-4-5-18(12-20(17)16-3 2)25(33)29-7-11-31-8-2-3- 9-31/h2-5,8-9,12-15,28,30 H,6-7,10-11,16H2,1H3,(H,2 9,33); TWEWJYKJVHDAKD-UHFFFAOYSA-N |
CNc1cc(cc2c1[nH]c(c2)C(=O)N3CCc4ccc(cc4C 3)C(=O)NCCn5cccc5)F; CNc1cc(F)cc2cc([nH] c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5 |
2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide |
| 44903 |  VOP CHEMBL4778770 |
4 | C23 H19 F N6 O3 | InChI=1S/C23H19FN6O3/c1-1 3(33-21-9-14-7-16(24)3-4- 18(14)28-23(21)25)17-10-1 9-15(11-27-30(19)12-22(31 )32)8-20(17)29-6-2-5-26-2 9/h2-11,13H,12H2,1H3,(H2, 25,28)(H,31,32)/t13-/m0/s 1; WCNGWEDHZJYDQQ-ZDUSSCGKSA-N |
C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)= O)ncc4cc3n5cccn5; c1c(c(cc2cnn(c12)CC(O) =O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N; C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O )ncc4cc3n5cccn5; CC(c1cc2c(cc1n3cccn3)cn n2CC(=O)O)Oc4cc5cc(ccc5nc4N)F; C[C@@H](c 1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(cc c5nc4N)F |
[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid |
| 44904 |  VOQ ZINC000041665020 |
1 | C11 H19 N3 O2 | InChI=1S/C11H19N3O2/c1-7- 9(8(2)16-13-7)6-14(5)10(1 5)11(3,4)12/h6,12H2,1-5H3; RELIAECMPOCXRD-UHFFFAOYSA-N |
CN(Cc1c(C)onc1C)C(=O)C(C)(C)N; Cc1c(c(on 1)C)CN(C)C(=O)C(C)(C)N |
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-L-alaninamide |
| 44905 |  VOR CHEMBL638 DB00582 ZINC000000014864 |
12 | C16 H14 F3 N5 O | InChI=1S/C16H14F3N5O/c1-1 0(15-14(19)5-20-7-22-15)1 6(25,6-24-9-21-8-23-24)12 -3-2-11(17)4-13(12)18/h2- 5,7-10,25H,6H2,1H3/t10-,1 6+/m0/s1; BCEHBSKCWLPMDN-MGPLVRAMSA-N |
CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F) O; C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3 ccc(cc3F)F)O; C[C@@H](c1ncncc1F)[C@](O)( Cn2cncn2)c3ccc(F)cc3F; Fc1cncnc1C(C(O)(c 2ccc(F)cc2F)Cn3ncnc3)C; C[CH](c1ncncc1F) [C](O)(Cn2cncn2)c3ccc(F)cc3F |
Voriconazole; (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol |
| 44906 |  VOT |
8 | C31 H44 N6 O6 | InChI=1S/C31H44N6O6/c1-4- 21-6-10-23(11-7-21)36-37- 24-12-8-22(9-13-24)17-28( 41)35-29(20(3)38)31(43)34 -26-18-25(39)15-16-32-27( 40)14-5-19(2)33-30(26)42/ h6-13,19-20,25-26,29,36-3 9H,4-5,14-18H2,1-3H3,(H,3 2,40)(H,33,42)(H,34,43)(H ,35,41)/t19-,20+,25-,26-, 29-/m0/s1; RFGUMPPDEDFOAF-HXNWBPOKSA-N |
CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)NC(C(C)O)C (=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O; CCc1ccc (NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH] 3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1; CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)N[C@@H]([ C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[ C@@H](NC3=O)C)O; CCc1ccc(NNc2ccc(CC(=O)N [C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O) CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1 |
(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide |
| 44907 |  VOU CHEMBL5646838 |
1 | C22 H21 N3 O3 | InChI=1S/C22H21N3O3/c23-1 5-17-14-18-19(8-5-12-25(1 8)16-17)28-21-7-2-1-6-20( 21)27-13-9-22(26)24-10-3- 4-11-24/h1-2,5-8,12,14,16 H,3-4,9-11,13H2; PEIZFCTZWSLJCB-UHFFFAOYSA-N |
c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc( c4)C#N; O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc 21)N1CCCC1; O=C(CCOc1ccccc1Oc2cccn3cc(cc 23)C#N)N4CCCC4 |
(4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile |
| 44908 |  VOV |
30 | C35 H34 Fe N4 O6 | InChI=1S/C35H36N4O6.Fe/c1 -6-21-17(2)25-13-26-18(3) 23(8-11-34(42)43)31(37-26 )16-32-24(9-12-35(44)45)2 0(5)28(39-32)15-30-22(7-1 0-33(40)41)19(4)27(38-30) 14-29(21)36-25;/h6,13-16H ,1,7-12H2,2-5H3,(H5,36,37 ,38,39,40,41,42,43,44,45) ;/q;+2/p-2/b25-13-,26-13- ,27-14-,28-15-,29-14-,30- 15-,31-16-,32-16-;; WHUQBNXBFVNCIJ-RGGAHWMASA-L |
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe] 36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(= C(C7=C2)C)C=C)C)CCC(=O)O; CC1=C(CCC(O)=O )C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC (O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2 )C; CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=C C6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C (CCC(O)=O)C5=CC1=N2)C |
harderoheme (III) |
| 44909 |  VOW ZINC000169743251 |
1 | C8 H11 B O3 | InChI=1S/C8H11BO3/c1-2-12 -8-5-3-7(4-6-8)9(10)11/h3 -6,10-11H,2H2,1H3; WRQNDLDUNQMTCL-UHFFFAOYSA-N |
B(c1ccc(cc1)OCC)(O)O; CCOc1ccc(cc1)B(O)O | (4-ethoxyphenyl)-oxidanyl-oxidanylidene-boron |
| 44910 |  VOX |
7 | C35 H52 N6 O6 | InChI=1S/C35H52N6O6/c1-23 -10-15-27(16-11-23)40-41- 28-17-13-26(14-18-28)8-6- 4-5-7-9-32(45)39-33(25(3) 42)35(47)38-30-22-29(43)2 0-21-36-31(44)19-12-24(2) 37-34(30)46/h10-11,13-18, 24-25,29-30,33,40-43H,4-9 ,12,19-22H2,1-3H3,(H,36,4 4)(H,37,46)(H,38,47)(H,39 ,45)/t24-,25+,29-,30-,33- /m0/s1; RLZPHOGHHZBJIN-RPQORNJFSA-N |
Cc1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)N[C@@H ]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O) CC[C@@H](NC3=O)C)O; C[C@@H](O)[C@H](NC(= O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[C @H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O; C c1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)NC(C(C) O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O; C[CH ](O)[CH](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2 )cc1)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C )NC3=O |
~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide |
| 44911 |  VOY CHEMBL5567125 |
8 | C31 H30 N8 O3 | InChI=1S/C31H30N8O3/c1-5- 41-28-16-25-24(15-26(28)3 7-30(40)7-6-11-38(3)4)31( 21(17-32)18-33-25)36-22-8 -9-27(20(2)13-22)42-23-10 -12-39-29(14-23)34-19-35- 39/h6-10,12-16,18-19H,5,1 1H2,1-4H3,(H,33,36)(H,37, 40)/b7-6+; XBWYQGMQBNVPMF-VOTSOKGWSA-N |
CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4) c(C)c3)c2cc1NC(=O)/C=C/CN(C)C; CCOc2cc1n cc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc( c(cc3)Oc5cc4ncnn4cc5)C)C#N; CCOc1cc2c(cc 1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3 )C)Oc4ccn5c(c4)ncn5; CCOc1cc2c(cc1NC(=O) /C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc 4ccn5c(c4)ncn5; CCOc1cc2ncc(C#N)c(Nc3ccc (Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN( C)C |
(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide |
| 44912 |  VOZ CHEMBL5597368 |
2 | C21 H21 N3 O | InChI=1S/C21H21N3O/c25-21 (24-9-1-2-17-12-22-8-7-18 (17)13-24)20-11-16-6-5-15 (14-3-4-14)10-19(16)23-20 /h5-8,10-12,14,23H,1-4,9, 13H2; FOEUSFMNKKBIIE-UHFFFAOYSA-N |
c1cc(cc2c1cc([nH]2)C(=O)N3CCCc4cnccc4C3) C5CC5; O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(cc c4c3)C5CC5 |
(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone |
| 44913 |  VP0 ZINC000000064906 |
1 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-9(1 5)14-7-6-10-4-2-3-5-11(10 )12(14)8-13(16)17/h2-5,12 H,6-8H2,1H3,(H,16,17)/t12 -/m0/s1; QZBDYCNMWXWQNV-LBPRGKRZSA-N |
CC(=O)N1CCc2ccccc2[CH]1CC(O)=O; CC(=O)N1 CCc2ccccc2[C@@H]1CC(=O)O; CC(=O)N1CCc2cc ccc2C1CC(=O)O; CC(=O)N1CCc2ccccc2[C@@H]1 CC(O)=O; O=C(O)CC1c2ccccc2CCN1C(C)=O |
[(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid |
| 44914 |  VP1 ZINC000000388382 |
2 | C15 H11 Cl O2 | InChI=1S/C15H11ClO2/c16-1 5(17)18-9-14-12-7-3-1-5-1 0(12)11-6-2-4-8-13(11)14/ h1-8,14H,9H2; IRXSLJNXXZKURP-UHFFFAOYSA-N |
ClC(=O)OCC1c2ccccc2c3ccccc13; c1ccc2c(c1 )-c3ccccc3C2COC(=O)Cl |
Fluorenylmethyloxycarbonyl chloride |
| 44915 |  VP2 CHEMBL5639498 |
1 | C20 H17 F2 N3 O3 | InChI=1S/C20H17F2N3O3/c21 -19(22)12-24-20(26)7-9-27 -17-4-1-2-5-18(17)28-16-6 -3-8-25-13-14(11-23)10-15 (16)25/h1-6,8,10,13,19H,7 ,9,12H2,(H,24,26); PTNLADVCXMBZFS-UHFFFAOYSA-N |
FC(F)CNC(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C #N; FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc 12)C#N; c1ccc(c(c1)OCCC(=O)NCC(F)F)Oc2cc cn3c2cc(c3)C#N |
3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide |
| 44916 |  VP3 CHEMBL3544869 ZINC000000128838 |
1 | C10 H9 F O3 | InChI=1S/C10H9FO3/c11-8-3 -1-7(2-4-8)9(12)5-6-10(13 )14/h1-4H,5-6H2,(H,13,14); WUYWHIAAQYQKPP-UHFFFAOYSA-N |
OC(=O)CCC(=O)c1ccc(F)cc1; c1cc(ccc1C(=O) CCC(=O)O)F; O=C(CCC(=O)O)c1ccc(F)cc1 |
4-(4-fluorophenyl)-4-oxobutanoic acid |
| 44917 |  VP4 |
18 | C21 H23 Cl N4 O2 | InChI=1S/C21H23ClN4O2/c1- 13(21(28)25-17-4-6-18(22) 20(10-17)26(2)3)24-16-5-7 -19-15(9-16)8-14(12-27)11 -23-19/h4-11,13,24,27H,12 H2,1-3H3,(H,25,28)/t13-/m 0/s1; DPOWTSNHUDZSRA-ZDUSSCGKSA-N |
CC(C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2 )cc(cn3)CO; C[C@@H](C(=O)Nc1ccc(c(c1)N(C )C)Cl)Nc2ccc3c(c2)cc(cn3)CO; C[CH](Nc1cc c2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C ; CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)c c(cn3)CO)C; C[C@H](Nc1ccc2ncc(CO)cc2c1)C (=O)Nc3ccc(Cl)c(c3)N(C)C |
N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide |
| 44918 |  VP5 |
3 | C6 H11 N O5 | InChI=1S/C6H11NO5/c8-4-3( 5(9)10)1-7-2-6(4,11)12/h3 -4,7-8,11-12H,1-2H2,(H,9, 10)/t3-,4+/m0/s1; VJJFPBNJYGLWRR-IUYQGCFVSA-N |
C1C(C(C(CN1)(O)O)O)C(=O)O; C1[C@@H]([C@H ](C(CN1)(O)O)O)C(=O)O; O[CH]1[CH](CNCC1( O)O)C(O)=O; O[C@@H]1[C@H](CNCC1(O)O)C(O) =O |
(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid |
| 44919 |  VP6 CHEMBL5597635 |
2 | C21 H23 F N4 O2 | InChI=1S/C21H23FN4O2/c1-2 1(2,28)14-6-5-12-8-17(25- 16(12)9-14)20(27)26-7-3-4 -13-10-24-19(23)18(22)15( 13)11-26/h5-6,8-10,25,28H ,3-4,7,11H2,1-2H3,(H2,23, 24); GKQSKUWMVJZQIF-UHFFFAOYSA-N |
CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc( c(c4C3)F)N)O; CC(C)(O)c1ccc2cc([nH]c2c1) C(=O)N3CCCc4cnc(N)c(F)c4C3 |
(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone |
| 44920 |  VP7 CHEMBL2334586 ZINC000095589024 |
2 | C20 H20 N4 O | InChI=1S/C20H20N4O/c1-20( 2,25)9-8-12-6-7-15-14(10- 12)17-16(23-15)5-3-4-13-1 1-22-19(21)24-18(13)17/h6 -7,10-11,23,25H,3-5H2,1-2 H3,(H2,21,22,24); DGLFSNZWRYADFC-UHFFFAOYSA-N |
n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O )cc4; CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N) nc4c3c2c1; CC(C)(C#Cc1ccc2c(c1)c-3c([nH] 2)CCCc4c3nc(nc4)N)O |
4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol |
| 44921 |  VP8 ZINC000169743510 |
0 | C8 H11 B O3 | InChI=1S/C8H11BO3/c1-2-12 -8-5-3-4-7(6-8)9(10)11/h3 -6,10-11H,2H2,1H3; CHCWUTJYLUBETR-UHFFFAOYSA-N |
B(c1cccc(c1)OCC)(O)O; CCOc1cccc(c1)B(O)O | (3-ethoxyphenyl)boronic acid |
| 44922 |  VP9 |
1 | C14 H13 N3 O5 | InChI=1S/C14H13N3O5/c1-22 -8-4-2-6(15)10-11(8)14(21 )17(13(10)20)7-3-5-9(18)1 6-12(7)19/h2,4,7H,3,5,15H 2,1H3,(H,16,18,19)/t7-/m0 /s1; JQKAGYPIPZUGHW-ZETCQYMHSA-N |
COc1ccc(c2c1C(=O)N(C2=O)[C@H]3CCC(=O)NC3 =O)N; COc1ccc(N)c2C(=O)N([C@H]3CCC(=O)NC 3=O)C(=O)c12; COc1ccc(N)c2C(=O)N([CH]3CC C(=O)NC3=O)C(=O)c12; COc1ccc(c2c1C(=O)N( C2=O)C3CCC(=O)NC3=O)N |
4-azanyl-2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-7-methoxy-isoindole-1,3-dione |
| 44923 |  VPA ZINC000098209533 |
3 | C19 H28 N2 O9 | InChI=1S/C19H28N2O9/c20-1 2(6-9-4-2-1-3-5-9)21-18-1 6(26)15(25)14(24)11(30-18 )8-29-19-17(27)13(23)10(2 2)7-28-19/h1-5,10-11,13-1 9,22-27H,6-8H2,(H2,20,21) /t10-,11-,13+,14-,15+,16- ,17-,18-,19+/m1/s1; SKGTWJNDCFMXKU-GZDQRYBESA-N |
O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)Cc3ccccc 3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; O[ C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3 ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O )[C@H]1O; c1ccc(cc1)CC(=N)NC2C(C(C(C(O2) COC3C(C(C(CO3)O)O)O)O)O)O; [H]/N=C(\Cc1c cccc1)/N[C@H]2[C@@H]([C@H]([C@@H]([C@H]( O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O )O)O)O; O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O) C(O)C2O)C3OCC(O)C(O)C3O |
2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine; 2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide |
| 44924 |  VPB CHEMBL5646651 |
1 | C22 H21 N3 O4 | InChI=1S/C22H21N3O4/c23-1 5-17-14-18-19(6-3-8-25(18 )16-17)29-21-5-2-1-4-20(2 1)28-11-7-22(26)24-9-12-2 7-13-10-24/h1-6,8,14,16H, 7,9-13H2; QXEAIZYIBWVAEX-UHFFFAOYSA-N |
O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCO CC4; O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21) N1CCOCC1; c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc 3cccn4c3cc(c4)C#N |
(4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile |
| 44925 |  VPC |
2 | C32 H16 Ga N8 | InChI=1S/C32H16N8.Ga/c1-2 -10-18-17(9-1)25-33-26(18 )38-28-21-13-5-6-14-22(21 )30(35-28)40-32-24-16-8-7 -15-23(24)31(36-32)39-29- 20-12-4-3-11-19(20)27(34- 29)37-25;/h1-16H;/q-2;+2; WBSOKGMOXCALAG-UHFFFAOYSA-N |
c1ccc2c(c1)c3n4c2N=C5c6ccccc6C7=[N]5[Ga] 48N9C(=NC1=[N]8C(=N3)c2c1cccc2)c1ccccc1C 9=N7; [Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N =C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccc cc4%10 |
Phthalocyanine containing GA; Gallium(III)-phthalocyanine |
| 44926 |  VPD CHEMBL4764985 |
4 | C19 H29 Cl N5 O9 P | InChI=1S/C19H29ClN5O9P/c1 -32-9-19(8-26,35(29,30)31 )33-7-12-13(27)14(28)17(3 4-12)25-16-11(6-21-25)15( 23-18(20)24-16)22-10-4-2- 3-5-10/h6,10,12-14,17,26- 28H,2-5,7-9H2,1H3,(H,22,2 3,24)(H2,29,30,31)/t12-,1 3-,14-,17-,19-/m1/s1; BQCRMLSBGAKPFW-RTPDKIPNSA-N |
COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3) Cl)NC4CCCC4)O)O)P(=O)(O)O; COC[C@](CO)(O C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(N C4CCCC4)nc(Cl)nc23)[P](O)(O)=O; C(CO)(OC C1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4 )O)O)(COC)P(=O)(O)O; COC[C](CO)(OC[CH]1O [CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(C l)nc23)[P](O)(O)=O; COC[C@](CO)(OC[C@@H] 1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3 )Cl)NC4CCCC4)O)O)P(=O)(O)O |
6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine; OP-0105244 |
| 44927 |  VPE ZINC000000544774 |
2 | C9 H12 N2 O3 S | InChI=1S/C9H12N2O3S/c1-6( 5-8(13)14)4-7(12)11-9-10- 2-3-15-9/h2-3,6H,4-5H2,1H 3,(H,13,14)(H,10,11,12)/t 6-/m0/s1; XBVSCWDDCLBNGM-LURJTMIESA-N |
C[C@@H](CC(=O)Nc1nccs1)CC(=O)O; O=C(CC(C )CC(=O)O)Nc1nccs1; CC(CC(=O)Nc1nccs1)CC( =O)O; C[C@H](CC(O)=O)CC(=O)Nc1sccn1; C[C H](CC(O)=O)CC(=O)Nc1sccn1 |
(3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid |
| 44928 |  VPF ZINC000098209534 |
2 | C22 H32 N3 O8 P | InChI=1S/C22H32N3O8P/c1-1 4(2)20(23-17(26)10-11-19( 27)28)22(30)25-12-6-9-16( 25)21(29)24-18(34(31,32)3 3)13-15-7-4-3-5-8-15/h3-5 ,7-8,14,16,18,20H,6,9-13H 2,1-2H3,(H,23,26)(H,24,29 )(H,27,28)(H2,31,32,33)/t 16-,18-,20-/m0/s1; KPGFVOVOBVGIMY-QRFRQXIXSA-N |
CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(= O)(O)O)NC(=O)CCC(=O)O; CC(C)[C@H](NC(=O) CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2 ccccc2)[P](O)(O)=O; CC(C)[C@@H](C(=O)N1C CC[C@H]1C(=O)N[C@H](Cc2ccccc2)P(=O)(O)O) NC(=O)CCC(=O)O; CC(C)[CH](NC(=O)CCC(O)=O )C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P] (O)(O)=O; O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N (C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2 |
N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide |
| 44929 |  VPG CHEMBL4785716 |
2 | C18 H20 Cl2 N5 O7 P | InChI=1S/C18H20Cl2N5O7P/c 19-11-4-2-1-3-9(11)5-21-1 5-10-6-22-25(16(10)24-18( 20)23-15)17-14(27)13(26)1 2(32-17)7-31-8-33(28,29)3 0/h1-4,6,12-14,17,26-27H, 5,7-8H2,(H,21,23,24)(H2,2 8,29,30)/t12-,13-,14-,17- /m1/s1; VAGWGCSOWAKFTM-VMUDFCTBSA-N |
c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)C4C(C(C( O4)COCP(=O)(O)O)O)O)Cl; c1ccc(c(c1)CNc2c 3cnn(c3nc(n2)Cl)[C@H]4[C@@H]([C@@H]([C@H ](O4)COCP(=O)(O)O)O)O)Cl; O[C@H]1[C@@H]( O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c( NCc4ccccc4Cl)nc(Cl)nc23; c1(c(cccc1)CNc2 c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O) O4)O)O)Cl; O[CH]1[CH](O)[CH](O[CH]1COC[P ](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc2 3 |
6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 44930 |  VPH |
1 | C8 H14 O6 | InChI=1S/C8H14O6/c1-13-8( 12)5-2-4(10)7(11)6(3-9)14 -5/h4-7,9-11H,2-3H2,1H3/t 4-,5-,6-,7-/m1/s1; GCROCZNWGKBWPY-DBRKOABJSA-N |
COC(=O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C O)O1; COC(=O)[CH]1C[CH](O)[CH](O)[CH](CO )O1; COC(=O)C1CC(C(C(O1)CO)O)O; COC(=O)[ C@H]1C[C@H]([C@H]([C@H](O1)CO)O)O |
methyl (2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxylate |
| 44931 |  VPI |
2 | C17 H34 N3 O8 P | InChI=1S/C17H34N3O8P/c1-1 3(21)18-9-6-4-5-7-10-19-1 4(22)8-11-20-16(24)15(23) 17(2,3)12-28-29(25,26)27/ h15,23H,4-12H2,1-3H3,(H,1 8,21)(H,19,22)(H,20,24)(H 2,25,26,27)/t15-/m0/s1; KSMJRHVJQGTOAX-HNNXBMFYSA-N |
CC(=O)NCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C )COP(=O)(O)O)O; CC(=O)NCCCCCCNC(=O)CCNC( =O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CC(=O)N CCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O )O; CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C( C)(C)CO[P](O)(O)=O |
[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
| 44932 |  VPJ |
1 | C17 H19 F N8 O S2 | InChI=1S/C17H19FN8OS2/c18 -10-3-5-11(6-4-10)21-15-2 3-13(22-14(19)24-15)9-28- 17-26-25-16(29-17)20-8-12 -2-1-7-27-12/h3-6,12H,1-2 ,7-9H2,(H,20,25)(H3,19,21 ,22,23,24); YMCUEXLWILKXTO-UHFFFAOYSA-N |
c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CC CO4)F; Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4 ccc(F)cc4)n1; c2(NCC1CCCO1)nnc(s2)SCc4nc (Nc3ccc(cc3)F)nc(n4)N |
N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine |
| 44933 |  VPK ZINC000001668824 |
2 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c1-2-1 2-8(11)10-7-4-3-5-9-6-7/h 3-6H,2H2,1H3,(H,10,11); YLRSARVOZNPQKX-UHFFFAOYSA-N |
CCOC(=O)Nc1cccnc1; O=C(OCC)Nc1cccnc1 | ethyl pyridin-3-ylcarbamate |
| 44934 |  VPL |
1 | C7 H13 N O5 | InChI=1S/C7H13NO5/c8-7(12 )4-1-3(10)6(11)5(2-9)13-4 /h3-6,9-11H,1-2H2,(H2,8,1 2)/t3-,4-,5-,6-/m1/s1; XSQZVCXBAGPICS-KVTDHHQDSA-N |
C1[C@H]([C@H]([C@H](O[C@H]1C(=O)N)CO)O)O ; C1C(C(C(OC1C(=O)N)CO)O)O; NC(=O)[CH]1C [CH](O)[CH](O)[CH](CO)O1; NC(=O)[C@H]1C[ C@@H](O)[C@@H](O)[C@@H](CO)O1 |
(2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide |
| 44935 |  VPM ZINC000000389562 |
1 | C7 H12 O5 | InChI=1S/C7H12O5/c1-4(2)7 (12,6(10)11)3-5(8)9/h4,12 H,3H2,1-2H3,(H,8,9)(H,10, 11)/t7-/m0/s1; BITYXLXUCSKTJS-ZETCQYMHSA-N |
CC(C)C(CC(=O)O)(C(=O)O)O; CC(C)[C@@](CC( =O)O)(C(=O)O)O; CC(C)[C@@](O)(CC(O)=O)C( O)=O; CC(C)[C](O)(CC(O)=O)C(O)=O; O=C(O) C(O)(CC(=O)O)C(C)C |
(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid |
| 44936 |  VPN |
11 | C45 H83 Br4 O13 P | InChI=1S/C45H83Br4O13P/c1 -3-5-7-9-13-19-25-34(46)3 6(48)27-21-15-11-17-23-29 -38(50)59-31-33(32-60-63( 57,58)62-45-43(55)41(53)4 0(52)42(54)44(45)56)61-39 (51)30-24-18-12-16-22-28- 37(49)35(47)26-20-14-10-8 -6-4-2/h33-37,40-45,52-56 H,3-32H2,1-2H3,(H,57,58)/ t33-,34-,35?,36+,37?,40-, 41-,42+,43+,44+,45-/m0/s1; CXUUJLFCERQNTC-GLNOFRAPSA-N |
CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)OC[C@@ H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@ H]1O)O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)B r)Br)Br)Br; CCCCCCCC[CH](Br)[CH](Br)CCCC CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O) [CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCC CC(Br)C(Br)CCCCCCCC; CCCCCCCC[C@H](Br)[C @H](Br)CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O) O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O )[C@H]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC ; CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O) OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC(C( CCCCCCCC)Br)Br)Br)Br; OP(=O)(OC1C(O)C(O) C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br) CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC |
(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
| 44937 |  VPP ZINC000098209535 |
4 | C23 H29 N5 O8 S | InChI=1S/C23H29N5O8S/c1-4 -27-10-11-28(19(31)18(27) 30)22(36)25-13(12-8-6-5-7 -9-12)16(29)24-14(20(32)3 3)17-26-15(21(34)35)23(2, 3)37-17/h5-9,13-15,17,26H ,4,10-11H2,1-3H3,(H,24,29 )(H,25,36)(H,32,33)(H,34, 35)/t13-,14+,15+,17+/m1/s 1; OKSUEATVFIVTFV-AESZEHBQSA-N |
CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH] (C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C 1=O; CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc cc2)C(=O)N[C@@H]([C@H]3N[C@H](C(S3)(C)C) C(=O)O)C(=O)O; O=C(NC(C(=O)O)C1SC(C(N1)C (=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O) N(CC)CC3; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@ @H]([C@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)= O)c3ccccc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O) C(=O)NC(c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C) C(=O)O)C(=O)O |
(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; (5S)-Penicilloic Acid |
| 44938 |  VPQ |
1 | C7 H13 N O6 | InChI=1S/C7H13NO6/c8-7(13 )6-5(12)4(11)3(10)2(1-9)1 4-6/h2-6,9-12H,1H2,(H2,8, 13)/t2-,3-,4+,5+,6-/m1/s1; UKWLGCFJAVEFPE-RWOPYEJCSA-N |
NC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O ; NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]( O)[C@@H]1O; C(C1C(C(C(C(O1)C(=O)N)O)O)O) O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O 1)C(=O)N)O)O)O)O |
(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide |
| 44939 |  VPR CHEMBL93836 DB04165 ZINC000000002238 |
7 | C8 H17 N O | InChI=1S/C8H17NO/c1-3-5-7 (6-4-2)8(9)10/h7H,3-6H2,1 -2H3,(H2,9,10); OMOMUFTZPTXCHP-UHFFFAOYSA-N |
O=C(N)C(CCC)CCC; CCCC(CCC)C(=O)N; CCCC(C CC)C(N)=O |
2-PROPYLPENTANAMIDE; VALPROMIDE |
| 44940 |  VPS |
1 | C17 H12 N6 O3 | InChI=1S/C17H12N6O3/c18-9 -10-4-6-12(7-5-10)20-16-2 1-15(19)22-17(23-16)26-13 -3-1-2-11(8-13)14(24)25/h 1-8H,(H,24,25)(H3,19,20,2 1,22,23); WKFGNLUJVJDVRJ-UHFFFAOYSA-N |
Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)= O)n1; c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc (C(O)=O)c3)N; c1cc(cc(c1)Oc2nc(nc(n2)Nc3 ccc(cc3)C#N)N)C(=O)O |
3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid |
| 44941 |  VPT |
2 | C20 H20 N6 O8 S | InChI=1S/C20H20N6O8S/c1-2 -6-32-12-5-3-4-11(7-12)19 (29)25-35(30,31)33-8-13-1 5(27)16(28)20(34-13)26-10 -24-14-17(21)22-9-23-18(1 4)26/h1,3-5,7,9-10,13,15- 16,20,27-28H,6,8H2,(H,25, 29)(H2,21,22,23)/t13-,15- ,16-,20-/m1/s1; CEBNTACPQUEIBR-KHTYJDQRSA-N |
C#CCOc1cccc(c1)C(=O)NS(=O)(=O)OCC2C(C(C( O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[ CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(OCC# C)c4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@ H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(OCC# C)c4)[C@@H](O)[C@H]3O; C#CCOc1cccc(c1)C( =O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H] (O2)n3cnc4c3ncnc4N)O)O |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-prop-2-ynoxyphenyl)carbonylsulfamate |
| 44942 |  VPU CHEMBL256732 DB08704 ZINC000035859848 |
1 | C18 H25 N3 O7 | InChI=1S/C18H25N3O7/c1-2- 3-9-13(23)20-14-16(25)15( 24)12(10-22)27-17(14)21-2 8-18(26)19-11-7-5-4-6-8-1 1/h4-8,12,14-16,22,24-25H ,2-3,9-10H2,1H3,(H,19,26) (H,20,23)/b21-17-/t12-,14 -,15-,16-/m1/s1; NUNQIQQEEPOGDJ-JDOAOKHLSA-N |
CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C 1=N\OC(=O)Nc2ccccc2)CO)O)O; O=C(O\N=C1/O C(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2; CCC CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NO C(=O)Nc2ccccc2; CCCCC(=O)NC1C(C(C(OC1=NO C(=O)Nc2ccccc2)CO)O)O; CCCCC(=O)N[C@@H]\ 1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O )Nc2ccccc2 |
[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate; N-Valeryl-PUGNAc |
| 44943 |  VPV |
0 | C13 H22 N2 O7 | InChI=1S/C13H22N2O7/c14-9 (12(19)20)3-1-2-6-15-10(1 3(21)22)7-8(16)4-5-11(17) 18/h8-9,16H,1-7,14H2,(H,1 7,18)(H,19,20)(H,21,22)/b 15-10+/t8-,9+/m1/s1; SZZIBLQGBUJBOW-SFBSIPHCSA-N |
C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O )O; C(CC/N=C(\C[C@@H](CCC(=O)O)O)/C(=O)O )C[C@@H](C(=O)O)N; C(CCN=C(CC(CCC(=O)O)O )C(=O)O)CC(C(=O)O)N; N[C@@H](CCCCN=C(C[C @H](O)CCC(O)=O)C(O)=O)C(O)=O; N[CH](CCCC N=C(C[CH](O)CCC(O)=O)C(O)=O)C(O)=O |
(2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid |
| 44944 |  VPW CHEMBL101664 ZINC000000155174 |
1 | C11 H12 Cl N | InChI=1S/C11H12ClN/c12-11 -3-1-9(2-4-11)10-5-7-13-8 -6-10/h1-5,13H,6-8H2; SXOMHACGFSJBIO-UHFFFAOYSA-N |
c1cc(ccc1C2=CCNCC2)Cl; Clc1ccc(cc1)C2=CC NCC2; Clc1ccc(cc1)C1=CCNCC1 |
4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine |
| 44945 |  VPX CHEMBL493982 DB09030 ZINC000003925861 |
1 | C29 H33 F N2 O4 | InChI=1S/C29H33FN2O4/c1-3 -35-29(34)32-23-10-11-24- 20(14-23)15-26-27(17(2)36 -28(26)33)25(24)12-9-22-8 -7-19(16-31-22)18-5-4-6-2 1(30)13-18/h4-9,12-13,16- 17,20,23-27H,3,10-11,14-1 5H2,1-2H3,(H,32,34)/b12-9 +/t17-,20+,23-,24-,25+,26 -,27+/m1/s1; ZBGXUVOIWDMMJE-QHNZEKIYSA-N |
CCOC(=O)NC1CCC2C(C1)CC3C(C2C=Cc4ccc(cn4) c5cccc(c5)F)C(OC3=O)C; CCOC(=O)N[CH]1CC[ CH]2[CH](C1)C[CH]3[CH]([CH](C)OC3=O)[CH] 2C=Cc4ccc(cn4)c5cccc(F)c5; Fc1cccc(c1)c2 ccc(nc2)\C=C\C4C3C(CC(NC(=O)OCC)CC3)CC5C (=O)OC(C45)C; CCOC(=O)N[C@@H]1CC[C@@H]2[ C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc( cn4)c5cccc(c5)F)[C@H](OC3=O)C; CCOC(=O)N [C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H] ([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5c ccc(F)c5 |
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate; vorapaxar |
| 44946 |  VPY ZINC000027645633 |
2 | C23 H38 O3 S | InChI=1S/C23H38O3S/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-18-19-23(26)2 7-21-22(25)20-24/h6-7,9-1 0,12-13,15-16,22,24-25H,2 -5,8,11,14,17-21H2,1H3/b7 -6-,10-9-,13-12-,16-15-/t 22-/m1/s1; UUOPRYPOAXYNLX-NZRYSPDRSA-N |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O; CC CCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO; C CCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@ H](O)CO; S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@ H]C[C@H]=[C@H]CCCCC)CC(O)CO; CCCCC/C=C\C /C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O |
S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate |
| 44947 |  VPZ CHEMBL5416485 |
2 | C17 H15 Cl2 F N4 O4 S2 | InChI=1S/C17H15Cl2FN4O4S2 /c18-8-3-7(4-9(19)12(8)20 )30-17-15(27)13(14(26)11( 6-25)28-17)24-5-10(22-23- 24)16-21-1-2-29-16/h1-5,1 1,13-15,17,25-27H,6H2/t11 -,13+,14+,15-,17-/m1/s1; QJQNWNOQNZZJCB-YNIRGQLTSA-N |
c1csc(n1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@ @H]([C@@H]3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O; c1csc(n1)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(c(c (c4)Cl)F)Cl)CO)O; OC[C@H]1O[C@H](Sc2cc(C l)c(F)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc (nn3)c4sccn4; OC[CH]1O[CH](Sc2cc(Cl)c(F) c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sc cn4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 44948 |  VQ0 CHEMBL1923482 ZINC000073156487 |
1 | C19 H12 Cl3 N3 O4 | InChI=1S/C19H12Cl3N3O4/c2 0-12-1-2-16(29-14-6-11(9- 23)5-13(21)7-14)17(8-12)2 8-4-3-25-10-15(22)18(26)2 4-19(25)27/h1-2,5-8,10H,3 -4H2,(H,24,26,27); MPBULEIWOAXAKX-UHFFFAOYSA-N |
Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl )C(=O)NC3=O)c1; c1cc(c(cc1Cl)OCCN2C=C(C( =O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N; N#Cc1cc( cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)N C1=O |
3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile |
| 44949 |  VQ1 CHEMBL4278090 ZINC000004097334 |
2 | C24 H31 N7 O6 | InChI=1S/C24H31N7O6/c1-13 (33)28-16(9-14-5-7-15(36- 4)8-6-14)23(35)29-18-17(1 0-32)37-24(20(18)34)31-12 -27-19-21(30(2)3)25-11-26 -22(19)31/h5-8,11-12,16-1 8,20,24,32,34H,9-10H2,1-4 H3,(H,28,33)(H,29,35)/t16 -,17+,18+,20+,24+/m0/s1; LADKVYSQIGJMFP-IYRMOJGWSA-N |
COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H ](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C )C)cc1; CC(=O)NC(Cc1ccc(cc1)OC)C(=O)NC2C (OC(C2O)n3cnc4c3ncnc4N(C)C)CO; CC(=O)N[C @@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[ C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO; C2( C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2 n3cnc4c3ncnc4N(C)C)O; COc1ccc(C[CH](NC(C )=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cn c4c(ncnc34)N(C)C)cc1 |
N-Acetylpuromycin; 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine |
| 44950 |  VQ2 ZINC000169744979 |
1 | C11 H16 B N O3 | InChI=1S/C11H16BNO3/c1-3- 13(4-2)11(14)9-5-7-10(8-6 -9)12(15)16/h5-8,15-16H,3 -4H2,1-2H3; ZCGVBHIMRVYWOH-UHFFFAOYSA-N |
CCN(CC)C(=O)c1ccc(cc1)B(O)O; B(c1ccc(cc1 )C(=O)N(CC)CC)(O)O; O=C(N(CC)CC)c1ccc(cc 1)B(O)O |
[4-(diethylcarbamoyl)phenyl]boronic acid |
| 44951 |  VQ5 |
2 | C18 H19 Cl N6 O7 S | InChI=1S/C18H19ClN6O7S/c1 -8-9(3-2-4-10(8)19)17(28) 24-33(29,30)31-5-11-13(26 )14(27)18(32-11)25-7-23-1 2-15(20)21-6-22-16(12)25/ h2-4,6-7,11,13-14,18,26-2 7H,5H2,1H3,(H,24,28)(H2,2 0,21,22)/t11-,13-,14-,18- /m1/s1; NHHJUHWTWOXCDU-XWXWGSFUSA-N |
Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OCC2C(C(C(O2 )n3cnc4c3ncnc4N)O)O; Cc1c(cccc1Cl)C(=O)N S(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2) n3cnc4c3ncnc4N)O)O; Cc1c(Cl)cccc1C(=O)N[ S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c nc4c(N)ncnc34; Cc1c(Cl)cccc1C(=O)N[S](=O )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c nc4c(N)ncnc34 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-chloranyl-2-methyl-phenyl)carbonylsulfamate |
| 44952 |  VQ6 ZINC000037183603 |
1 | C11 H11 F2 N O2 | InChI=1S/C11H11F2NO2/c12- 7-2-1-3-8(13)9(7)10(11(15 )16)14-6-4-5-6/h1-3,6,10, 14H,4-5H2,(H,15,16)/t10-/ m1/s1; LLCVJLSDVSYPMV-SNVBAGLBSA-N |
c1cc(c(c(c1)F)C(C(=O)O)NC2CC2)F; OC(=O)C (NC1CC1)c1c(F)cccc1F; OC(=O)[C@H](NC1CC1 )c2c(F)cccc2F; OC(=O)[CH](NC1CC1)c2c(F)c ccc2F; c1cc(c(c(c1)F)[C@H](C(=O)O)NC2CC2 )F |
(2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid |
| 44953 |  VQ7 CHEMBL3792924 ZINC000584905732 |
2 | C23 H19 Cl F5 N3 O5 S | InChI=1S/C23H19ClF5N3O5S/ c1-31-20(32-4-6-38(34,35) 7-5-32)11-19(30-22(31)33) 36-12-13-8-17(25)21(18(26 )9-13)37-14-2-3-16(24)15( 10-14)23(27,28)29/h2-3,8- 11H,4-7,12H2,1H3; FLCSHCSBIFPQJJ-UHFFFAOYSA-N |
CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c (c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4; CN1C (=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F )F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4 |
6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one |
| 44954 |  VQ8 |
1 | Fe4 O3 S2 | InChI=1S/4Fe.3O.2S; DEAINXNPDRNZAH-UHFFFAOYSA-N |
O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3; O1[Fe]O[F e]2O[Fe](S[Fe]1)S2 |
hybrid cluster |
| 44955 |  VQ9 |
1 | C26 H27 F3 N4 O5 S2 | InChI=1S/C26H27F3N4O5S2/c 1-31(39(2,35)36)24-9-4-3- 8-23(24)25(34)30-20-10-12 -22(13-11-20)40(37,38)33- 16-14-32(15-17-33)21-7-5- 6-19(18-21)26(27,28)29/h3 -13,18H,14-17H2,1-2H3,(H, 30,34); JURGWQSEARSCQN-UHFFFAOYSA-N |
CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC N(CC3)c4cccc(c4)C(F)(F)F)S(=O)(=O)C; CN( c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN (CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O |
2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide |
| 44956 |  VQA CHEMBL4288251 |
1 | C32 H40 O3 | InChI=1S/C32H40O3/c1-24(2 5-15-10-7-11-16-25)32-22- 21-29(33)28(32)23-27(31(3 2)26-17-12-8-13-18-26)19- 9-5-3-2-4-6-14-20-30(34)3 5/h7-8,10-13,15-18,28-29, 33H,1-6,9,14,19-23H2,(H,3 4,35)/t28-,29+,32-/m0/s1; YGTFMMNUBBGVSN-LBRLCBGXSA-N |
c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c 2ccccc2)C(O)CC3)cc4; C=C(c1ccccc1)[C@@]2 3CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCC C(=O)O)O; O[CH]1CC[C]2([CH]1CC(=C2c3cccc c3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4; C=C(c1 ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCC C(=O)O)O; O[C@@H]1CC[C@@]2([C@H]1CC(=C2c 3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4 |
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid |
| 44957 |  VQB CHEMBL1905991 ZINC000000802036 |
1 | C8 H11 Cl N4 | InChI=1S/C8H11ClN4/c9-7-6 (10)8(12-5-11-7)13-3-1-2- 4-13/h5H,1-4,10H2; HGBSHFZMWYKLPY-UHFFFAOYSA-N |
c1nc(c(c(n1)Cl)N)N2CCCC2; Nc1c(Cl)ncnc1N 2CCCC2; Nc1c(ncnc1Cl)N1CCCC1 |
4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine |
| 44958 |  VQC ZINC000013520267 |
2 | C19 H29 N O4 S | InChI=1S/C19H29NO4S/c1-18 -9-7-13(24-25(20,22)23)11 -12(18)3-4-14-15-5-6-17(2 1)19(15,2)10-8-16(14)18/h 3,13-16H,4-11H2,1-2H3,(H2 ,20,22,23)/t13-,14-,15-,1 6-,18-,19-/m0/s1; PGZGPYMGHNIKHG-USOAJAOKSA-N |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@] 34C)O[S](N)(=O)=O)[C@@H]1CCC2=O; C[C]12C C[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(= O)=O)[CH]1CCC2=O; CC12CCC3C(C1CCC2=O)CC= C4C3(CCC(C4)OS(=O)(=O)N)C; C[C@]12CC[C@H ]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@ H](C4)OS(=O)(=O)N)C |
[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
| 44959 |  VQD |
2 | C27 H25 F2 N5 O4 | InChI=1S/C27H25F2N5O4/c28 -22-8-7-20(13-23(22)29)27 (36)33-9-10-38-16-25(33)2 4-15-34(32-30-24)21(14-26 (35)31-37)12-17-5-6-18-3- 1-2-4-19(18)11-17/h1-8,11 ,13,15,21,25,37H,9-10,12, 14,16H2,(H,31,35)/t21-,25 +/m1/s1; DDQJIEMCJUWZNL-BWKNWUBXSA-N |
c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3CO CCN3C(=O)c4ccc(c(c4)F)F)c5; c1ccc2cc(ccc 2c1)CC(CC(=O)NO)n3cc(nn3)C4COCCN4C(=O)c5 ccc(c(c5)F)F; ONC(=O)C[CH](Cc1ccc2ccccc2 c1)n3cc(nn3)[CH]4COCCN4C(=O)c5ccc(F)c(F) c5; ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc( nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5; c1 ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)[ C@@H]4COCCN4C(=O)c5ccc(c(c5)F)F |
(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide |
| 44960 |  VQE CHEMBL5199065 DB21703 |
1 | C16 H25 N5 | InChI=1S/C16H25N5/c1-3-11 (4-2)14-10-16(19-13-6-5-1 2(17)9-13)21-15(20-14)7-8 -18-21/h7-8,10-13,19H,3-6 ,9,17H2,1-2H3; VYKCLMALANGCDF-UHFFFAOYSA-N |
CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n 1; CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3 n1; CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@ @H](C3)N; CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC (C3)N |
(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine |
| 44961 |  VQF |
3 | C9 H15 N3 O2 | InChI=1S/C9H15N3O2/c1-4-5 -6-7(10)11(2)9(14)12(3)8( 6)13/h6,10H,4-5H2,1-3H3/b 10-7-/t6-/m0/s1; HYOCAKGKTNODNY-FQUWQITNSA-N |
CN1C(=O)C(CCC)C(=N)N(C)C1=O; [H]/N=C\1/C (C(=O)N(C(=O)N1C)C)CCC; CCC[C@H]1C(=N)N( C)C(=O)N(C)C1=O; CCCC1C(=N)N(C(=O)N(C1=O )C)C; CCC[CH]1C(=N)N(C)C(=O)N(C)C1=O |
(5S,6Z)-6-imino-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione |
| 44962 |  VQG |
2 | C25 H27 F2 N5 O3 | InChI=1S/C25H27F2N5O3/c1- 15(28-25(34)19-8-9-21(26) 22(27)12-19)23-14-32(31-2 9-23)20(13-24(33)30-35)11 -16-6-7-17-4-2-3-5-18(17) 10-16/h6-10,12,14-15,20,3 5H,2-5,11,13H2,1H3,(H,28, 34)(H,30,33)/t15-,20+/m0/ s1; VQGQRXDQPMXXSZ-MGPUTAFESA-N |
CC(c1cn(nn1)C(Cc2ccc3c(c2)CCCC3)CC(=O)NO )NC(=O)c4ccc(c(c4)F)F; C[CH](NC(=O)c1ccc (F)c(F)c1)c2cn(nn2)[CH](CC(=O)NO)Cc3ccc4 CCCCc4c3; C[C@H](NC(=O)c1ccc(F)c(F)c1)c2 cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4CCCCc4c3; C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C (C)NC(=O)c4ccc(c(F)c4)F; C[C@@H](c1cn(nn 1)[C@H](Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O )c4ccc(c(c4)F)F |
3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide |
| 44963 |  VQH |
2 | C20 H31 N O4 S | InChI=1S/C20H31NO4S/c1-19 -9-7-15(25-26(21,23)24)11 -13(19)3-5-16-17-6-4-14(1 2-22)20(17,2)10-8-18(16)1 9/h3,12,14-18H,4-11H2,1-2 H3,(H2,21,23,24)/t14-,15+ ,16+,17+,18+,19+,20-/m1/s 1; BSUGDHVLNLTINT-IPOQXWOTSA-N |
CC12CCC3C(C1CCC2C=O)CC=C4C3(CCC(C4)OS(=O )(=O)N)C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC [C@@H]2C=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O )(=O)N)C; C[C]12CC[CH]3[CH](CC=C4C[CH](C C[C]34C)O[S](N)(=O)=O)[CH]1CC[CH]2C=O; C [C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]3 4C)O[S](N)(=O)=O)[C@@H]1CC[C@@H]2C=O |
[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 44964 |  VQI CHEMBL3775060 ZINC000263620472 |
1 | C23 H27 N O3 | InChI=1S/C23H27NO3/c1-15( 2)14-24-11-10-19-13-21(25 )16(3)12-20(19)23(24)18-7 -4-17(5-8-18)6-9-22(26)27 /h4-9,12-13,15,23,25H,10- 11,14H2,1-3H3,(H,26,27)/b 9-6+/t23-/m1/s1; GPXQLFBYCIDAAI-MFJULSPGSA-N |
Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)C C(C)C; Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3 )/C=C/C(=O)O)CC(C)C; CC(C)CN1CCc2cc(O)c( C)cc2[CH]1c3ccc(C=CC(O)=O)cc3; CC(C)CN1C Cc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)c c3 |
(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid |
| 44965 |  VQJ |
2 | C23 H20 F2 N6 O3 | InChI=1S/C23H20F2N6O3/c24 -19-6-5-16(10-20(19)25)23 (33)27-12-17-13-31(30-28- 17)18(11-22(32)29-34)8-14 -3-4-15-2-1-7-26-21(15)9- 14/h1-7,9-10,13,18,34H,8, 11-12H2,(H,27,33)(H,29,32 )/t18-/m1/s1; NEONSMDVMOADLB-GOSISDBHSA-N |
ONC(=O)C[CH](Cc1ccc2cccnc2c1)n3cc(CNC(=O )c4ccc(F)c(F)c4)nn3; c1cc2ccc(cc2nc1)C[C @H](CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(c(c4) F)F; ONC(=O)C[C@@H](Cc1ccc2cccnc2c1)n3cc (CNC(=O)c4ccc(F)c(F)c4)nn3; c4c3ccc(CC(C C(=O)NO)n2cc(CNC(=O)c1ccc(c(c1)F)F)nn2)c c3ncc4; c1cc2ccc(cc2nc1)CC(CC(=O)NO)n3cc (nn3)CNC(=O)c4ccc(c(c4)F)F |
3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide |
| 44966 |  VQK CHEMBL5646768 |
1 | C24 H18 Cl2 N2 O3 | InChI=1S/C24H18Cl2N2O3/c1 -2-24(29)28-20-5-3-4-16(1 1-20)8-9-30-23-14-18(25)6 -7-22(23)31-21-12-17(15-2 7)10-19(26)13-21/h2-7,10- 14H,1,8-9H2,(H,28,29); JKEJVDFTNRUUBQ-UHFFFAOYSA-N |
C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc( c3)Cl)C#N)Cl; Clc1ccc(Oc2cc(Cl)cc(c2)C#N )c(OCCc3cccc(NC(=O)C=C)c3)c1; Clc1cc(OCC c2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2 )cc1 |
N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide |
| 44967 |  VQL ZINC000000122724 |
1 | C8 H9 N5 S2 | InChI=1S/C8H9N5S2/c1-4-10 -5(3-15-4)6-11-7(9)13-8(1 2-6)14-2/h3H,1-2H3,(H2,9, 11,12,13); CONHQKZCNGTWSR-UHFFFAOYSA-N |
Cc1nc(cs1)c1nc(SC)nc(N)n1; CSc1nc(N)nc(n 1)c2csc(C)n2; Cc1nc(cs1)c2nc(nc(n2)SC)N |
(6P)-4-(methylsulfanyl)-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine |
| 44968 |  VQN |
1 | C46 H57 F N8 O9 | InChI=1S/C46H57FN8O9/c1-2 8(2)22-36(50-46(63)64-27- 30-6-4-3-5-7-30)42(59)49- 32(23-31-12-15-48-41(31)5 8)8-11-40(57)54-20-18-52( 19-21-54)26-29-13-16-53(1 7-14-29)38-25-34-33(24-35 (38)47)44(61)55(45(34)62) 37-9-10-39(56)51-43(37)60 /h3-8,11,24-25,28-29,31-3 2,36-37H,9-10,12-23,26-27 H2,1-2H3,(H,48,58)(H,49,5 9)(H,50,63)(H,51,56,60)/b 11-8-/t31-,32-,36-,37-/m1 /s1; OZVSHTNTPRENCA-MFMCKUBZSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C=CC(=O)N2CCN (CC2)CC3CCN(CC3)c4cc5c(cc4F)C(=O)N(C5=O) C6CCC(=O)NC6=O)NC(=O)OCc7ccccc7; CC(C)C[ C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@ H]2CCNC2=O)\C=C/C(=O)N3CCN(CC3)CC4CCN(CC 4)c5cc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c 6cc5F; CC(C)C[C@H](C(=O)N[C@@H](C[C@H]1C CNC1=O)/C=C\C(=O)N2CCN(CC2)CC3CCN(CC3)c4 cc5c(cc4F)C(=O)N(C5=O)[C@@H]6CCC(=O)NC6= O)NC(=O)OCc7ccccc7; CC(C)C[CH](NC(=O)OCc 1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O )N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7C CC(=O)NC7=O)C(=O)c6cc5F |
(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 44969 |  VQO |
5 | C H2 N O | InChI=1S/CH3NO/c2-1-3/h1H ,(H2,2,3)/p-1; ZHNUHDYFZUAESO-UHFFFAOYSA-M |
C(=N)[O-]; [O-]C=N; [H]/N=C\[O-] | methanimidate |
| 44970 |  VQP CHEMBL4780060 |
4 | C23 H27 F2 N5 O2 | InChI=1S/C23H27F2N5O2/c1- 13-10-14(24)18(29-22(32)2 6-9-8-23(2,3)4)11-17(13)2 8-16-7-6-15-19(20(16)25)2 1(31)30(5)12-27-15/h6-7,1 0-12,28H,8-9H2,1-5H3,(H2, 26,29,32); LERFSNRPSMKJCV-UHFFFAOYSA-N |
Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC (=O)NCCC(C)(C)C)F; c1(cc(c(cc1NC(NCCC(C) (C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F; CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F) cc3C)c(F)c2C1=O |
N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea |
| 44971 |  VQQ ZINC000011951781 |
4 | C9 H12 Cl N O | InChI=1S/C9H12ClNO/c1-12- 9-3-2-8(10)6-7(9)4-5-11/h 2-3,6H,4-5,11H2,1H3; YDRHMPXHIWRLIE-UHFFFAOYSA-N |
COc1ccc(cc1CCN)Cl; COc1ccc(Cl)cc1CCN | 2-(5-chloro-2-methoxyphenyl)ethan-1-amine |
| 44972 |  VQR |
2 | C24 H35 N3 O6 | InChI=1S/C24H35N3O6/c1-16 (2)13-20(27-24(31)33-15-1 7-7-5-4-6-8-17)23(30)26-1 9(9-10-21(28)32-3)14-18-1 1-12-25-22(18)29/h4-8,16, 18-20H,9-15H2,1-3H3,(H,25 ,29)(H,26,30)(H,27,31)/t1 8-,19-,20-/m0/s1; JGJNNQJIGUGNAT-UFYCRDLUSA-N |
CC(C)CC(C(=O)NC(CCC(=O)OC)CC1CCNC1=O)NC( =O)OCc2ccccc2; COC(=O)CC[CH](C[CH]1CCNC1 =O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2; C C(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C[C@@ H]1CCNC1=O)NC(=O)OCc2ccccc2; COC(=O)CC[C @@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C) NC(=O)OCc2ccccc2 |
methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
| 44973 |  VQS CHEMBL3410672 ZINC000147632641 |
1 | C24 H31 N5 O4 S2 | InChI=1S/C24H31N5O4S2/c1- 16-15-33-13-11-29(16)21-1 4-20(24(8-9-24)35(31,32)1 9-6-7-19)27-22(28-21)17-2 -4-18(5-3-17)26-23(34)25- 10-12-30/h2-5,14,16,19,30 H,6-13,15H2,1H3,(H2,25,26 ,34)/t16-/m0/s1; JWGVUDPAMQEIJU-INIZCTEOSA-N |
C[CH]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO) cc3)C4(CC4)[S](=O)(=O)C5CC5; C1C(C1)S(C5 (c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)C OCC4)CC5)(=O)=O; C[C@H]1COCCN1c2cc(nc(n2 )c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5 CC5; CC1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S )NCCO)C4(CC4)S(=O)(=O)C5CC5; C[C@H]1COCC N1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4 )[S](=O)(=O)C5CC5 |
N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea |
| 44974 |  VQT |
1 | C29 H29 Cl F3 N7 O S | InChI=1S/C29H29ClF3N7OS/c 30-19-8-18-23(22(33)21(19 )17-4-5-20(32)25-24(17)36 -27(34)42-25)37-28(38-26( 18)39-11-15-2-3-16(12-39) 35-15)41-13-29-6-1-7-40(2 9)10-14(31)9-29/h4-5,8,14 -16,35H,1-3,6-7,9-13H2,(H 2,34,36)/t14-,15-,16+,29+ /m1/s1; SDXLEIDIYQSYQN-VKUCFUFASA-N |
Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C]5 6CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C 7)N8; Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc( OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@ H]8CC[C@H](C7)N8; FC1CC2(CCCN2C1)COc1nc2 c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N 1CC2CCC(N2)C1; c1cc(c2c(c1c3c(cc4c(c3F)n c(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl )nc(s2)N)F; c1cc(c2c(c1c3c(cc4c(c3F)nc(n c4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7 C[C@@H](C8)F)Cl)nc(s2)N)F |
(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine |
| 44975 |  VQU ZINC000000295207 |
1 | C9 H10 N2 O2 S | InChI=1S/C9H10N2O2S/c12-9 (13)7-5-14-8(11-7)6-2-1-3 -10-4-6/h1-4,7-8,11H,5H2, (H,12,13)/t7-,8-/m1/s1; FSNGLHIMQHWTNF-HTQZYQBOSA-N |
c1cc(cnc1)C2N[C@H](CS2)C(=O)O; OC(=O)C1N C(SC1)c1cnccc1; OC(=O)[C@H]1CS[C@@H](N1) c2cccnc2; c1cc(cnc1)C2NC(CS2)C(=O)O; OC( =O)[CH]1CS[CH](N1)c2cccnc2 |
(2R,4S)-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid |
| 44976 |  VQV |
3 | C9 H14 N2 O12 P2 | InChI=1S/C9H14N2O12P2/c12 -5-1-2-11(9(14)10-5)8-6(1 3)7(23-25(18,19)20)4(22-8 )3-21-24(15,16)17/h1-2,4, 6-8,13H,3H2,(H,10,12,14)( H2,15,16,17)(H2,18,19,20) /t4-,6-,7+,8+/m0/s1; ZPVPRWPOZBXDKD-ZAKLUEHWSA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@ H](O2)COP(=O)(O)O)OP(=O)(O)O)O; O=C1N(C= CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)= O)O2; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O )(O)O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O )=O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)N C2=O; O[C@H]1[C@H](O[P](O)(O)=O)[C@H](CO [P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O |
1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 44977 |  VQW |
2 | C20 H33 N O4 S | InChI=1S/C20H33NO4S/c1-12 -10-17(22)20(3)9-7-16-15( 18(12)20)5-4-13-11-14(25- 26(21,23)24)6-8-19(13,16) 2/h12-16,18H,4-11H2,1-3H3 ,(H2,21,23,24)/t12-,13-,1 4-,15-,16+,18+,19+,20-/m1 /s1; DFYROWLUBVOBKY-VXQQXVLUSA-N |
CC1CC(=O)C2(C1C3CCC4CC(CCC4(C3CC2)C)OS(= O)(=O)N)C; C[C@@H]1CC(=O)[C@@]2([C@@H]1[ C@@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC 2)C)OS(=O)(=O)N)C; C[CH]1CC(=O)[C]2(C)CC [CH]3[CH](CC[CH]4C[CH](CC[C]34C)O[S](N)( =O)=O)[CH]12; C[C@@H]1CC(=O)[C@@]2(C)CC[ C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O [S](N)(=O)=O)[C@H]12 |
[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
| 44978 |  VQX |
4 | C15 H26 N4 O5 | InChI=1S/C15H26N4O5/c16-1 8-17-7-5-3-1-2-4-6-10(21) 19-11-9(8-20)13(22)15(24) 14(23)12(11)19/h9,11-15,2 0,22-24H,1-8H2/t9-,11-,12 -,13-,14-,15-,19-/m0/s1; BVEYUFNXLOTLDG-DWDHYAMMSA-N |
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H] 2[C@H]1N2C(=O)CCCCCCCN=[N+]=[N-]; OC[CH] 1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)C CCCCCCN=[N+]=[N-]; C(CCCC(=O)N1C2C1C(C(C (C2CO)O)O)O)CCCN=[N+]=[N-]; C(CCCC(=O)N1 [C@@H]2C1[C@@H]([C@H]([C@H]([C@H]2CO)O)O )O)CCCN=[N+]=[N-] |
8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one |
| 44979 |  VQY |
1 | C36 H53 N O5 P | InChI=1S/C36H52NO5P/c1-29 (30-18-13-10-14-19-30)36- 24-23-34(38)33(36)28-32(3 5(36)31-20-15-11-16-21-31 )22-12-8-6-5-7-9-17-26-41 -43(39,40)42-27-25-37(2,3 )4/h10-11,13-16,18-21,33- 34,38H,1,5-9,12,17,22-28H 2,2-4H3/p+1/t33-,34+,36-/ m0/s1; MBOVKUNNAXYQOK-LFBNJJMOSA-O |
C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c 2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccc cc4; C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC 1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1 )C(=C)c4ccccc4; C[N+](C)(C)CCOP(=O)(O)OC CCCCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3 )c4ccccc4; c4ccc(C(/C31C(CC(=C1c2ccccc2) CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3 )=C)cc4; C[N+](C)(C)CCOP(=O)(O)OCCCCCCCC CC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3 ccccc3)c4ccccc4 |
9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate |
| 44980 |  VQZ ZINC000021958676 |
1 | C8 H12 N2 O2 S | InChI=1S/C8H12N2O2S/c1-13 (11,12)10-8-5-3-2-4-7(8)6 -9/h2-5,10H,6,9H2,1H3; GUCNMQCZHRIZSR-UHFFFAOYSA-N |
CS(=O)(=O)Nc1ccccc1CN; O=S(C)(=O)Nc1cccc c1CN; C[S](=O)(=O)Nc1ccccc1CN |
N-[2-(aminomethyl)phenyl]methanesulfonamide |
| 44981 |  VR ZINC000034742777 |
1 | C5 H13 O3 P | InChI=1S/C5H13O3P/c1-5(2) 4-8-9(3,6)7/h5H,4H2,1-3H3 ,(H,6,7); ZNGLGLXWTVMUCL-UHFFFAOYSA-N |
CC(C)CO[P@@](=O)(C)O; CC(C)CO[P](C)(O)=O ; CC(C)COP(=O)(C)O; O=P(O)(OCC(C)C)C |
2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE |
| 44982 |  VR0 ZINC000098209536 |
0 | C8 H17 N5 O3 | InChI=1S/C8H17N5O3/c1-11- 8(16)13-7(10)12-4-2-3-5(9 )6(14)15/h5H,2-4,9H2,1H3, (H,14,15)(H4,10,11,12,13, 16)/t5-/m0/s1; HXZSPNCUGZQZJU-YFKPBYRVSA-N |
CNC(=O)NC(=N)NCCC[CH](N)C(O)=O; [H]/N=C( /NCCC[C@@H](C(=O)O)N)\NC(=O)NC; CNC(=O)N C(=N)NCCCC(C(=O)O)N; CNC(=O)NC(=N)NCCC[C @H](N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])NC( =O)NC |
N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine |
| 44983 |  VR1 CHEMBL232545 ZINC000028822376 |
2 | C24 H19 F N4 O7 S2 | InChI=1S/C24H19FN4O7S2/c1 -2-17-9-10-18(36-17)13-20 -22(30)27-24(37-20)26-21( 14-3-5-15(25)6-4-14)23(31 )28-38(34,35)19-11-7-16(8 -12-19)29(32)33/h3-13,21H ,2H2,1H3,(H,28,31)(H,26,2 7,30)/b20-13-/t21-/m0/s1; RNPVTWTZIDCHEC-MSTPFNHUSA-N |
CCc1oc(cc1)\C=C\2SC(=NC\2=O)N[C@H](C(=O) N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc (F)cc4; O=C(NS(=O)(=O)c1ccc([N+]([O-])=O )cc1)C(NC2=NC(=O)C(\S2)=C\c3oc(cc3)CC)c4 ccc(F)cc4; CCc1ccc(o1)C=C2C(=O)N=C(S2)NC (c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N +](=O)[O-]; CCc1ccc(o1)\C=C/2\C(=O)N=C(S 2)N[C@@H](c3ccc(cc3)F)C(=O)NS(=O)(=O)c4c cc(cc4)[N+](=O)[O-]; CCc1oc(cc1)C=C2SC(= NC2=O)N[CH](C(=O)N[S](=O)(=O)c3ccc(cc3)[ N+]([O-])=O)c4ccc(F)cc4 |
(2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE |
| 44984 |  VR2 ZINC000098209537 |
1 | C20 H24 I N3 O2 | InChI=1S/C20H24IN3O2/c1-1 6(9-15-26-19-4-2-17(21)3- 5-19)8-12-23-13-14-24(20( 23)25)18-6-10-22-11-7-18/ h2-7,10-11,16H,8-9,12-15H 2,1H3/t16-/m0/s1; SVYVYARVADIYRJ-INIZCTEOSA-N |
Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc 3; C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3c cncc3; C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2= O)c3ccncc3; C[C@@H](CCN1CCN(C1=O)c2ccncc 2)CCOc3ccc(cc3)I; CC(CCN1CCN(C1=O)c2ccnc c2)CCOc3ccc(cc3)I |
1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one |
| 44985 |  VR3 |
1 | C19 H31 N O3 S | InChI=1S/C19H31NO3S/c1-18 -9-3-4-16(18)15-6-5-13-12 -14(23-24(20,21)22)7-11-1 9(13,2)17(15)8-10-18/h5,1 4-17H,3-4,6-12H2,1-2H3,(H 2,20,21,22)/t14-,15-,16-, 17-,18-,19-/m0/s1; YUEPLWPAJBAOGC-DYKIIFRCSA-N |
C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C @@]4([C@H]3CC2)C)OS(=O)(=O)N; CC12CCCC1C 3CC=C4CC(CCC4(C3CC2)C)OS(=O)(=O)N; C[C@@ ]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C )[C@H]3CC2)O[S](N)(=O)=O; C[C]12CCC[CH]1 [CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC2)O[S](N )(=O)=O |
[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 44986 |  VR4 GC376 alpha-ketoamide analog (bound form) |
4 | C29 H38 N4 O6 | InChI=1S/C29H38N4O6/c1-19 (2)15-24(33-29(38)39-18-2 1-11-7-4-8-12-21)27(36)32 -23(16-22-13-14-30-26(22) 35)25(34)28(37)31-17-20-9 -5-3-6-10-20/h3-12,19,22- 25,34H,13-18H2,1-2H3,(H,3 0,35)(H,31,37)(H,32,36)(H ,33,38)/t22-,23-,24-,25+/ m0/s1; MPMTWRHFCLPCDF-OJJQZRKESA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NCc2cc ccc2)O)NC(=O)OCc3ccccc3; CC(C)C[CH](NC(= O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[C H](O)C(=O)NCc3ccccc3; CC(C)C[C@H](NC(=O) OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O) [C@@H](O)C(=O)NCc3ccccc3; C(c1ccccc1)OC( NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3= O)CC(C)C)=O; CC(C)C[C@@H](C(=O)N[C@@H](C [C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O)N C(=O)OCc3ccccc3 |
N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide; |
| 44987 |  VR5 |
2 | C32 H29 F6 N7 O S | InChI=1S/C32H29F6N7OS/c33 -15-9-31(6-1-7-45(31)11-1 5)14-46-30-42-26-19(29(43 -30)44-12-16-2-3-17(13-44 )41-16)8-21(32(36,37)38)2 4(25(26)35)18-4-5-22(34)2 7-23(18)20(10-39)28(40)47 -27/h4-5,8,15-17,41H,1-3, 6-7,9,11-14,40H2/t15-,16- ,17+,31+/m1/s1; KFVWCOMHUKVKIB-QHXZRSOMSA-N |
c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6C C[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F )C(F)(F)F)c(c(s2)N)C#N)F; Nc1sc2c(F)ccc( c3c(F)c4nc(OC[C]56CCCN5C[CH](F)C6)nc(N7C [CH]8CC[CH](C7)N8)c4cc3C(F)(F)F)c2c1C#N; FC(F)(F)c1cc2c(nc(OCC34CCCN4CC(F)C3)nc2 c(F)c1c1ccc(F)c2sc(N)c(C#N)c12)N1CC2CCC( N2)C1; Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C@@]5 6CCCN5C[C@H](F)C6)nc(N7C[C@H]8CC[C@@H](C 7)N8)c4cc3C(F)(F)F)c2c1C#N; c1cc(c2c(c1c 3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CC CN7CC(C8)F)C(F)(F)F)c(c(s2)N)C#N)F |
(4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile |
| 44988 |  VR6 ZINC000035287222 |
1 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-2- 6-14-12(5-1)16-9-7-13-10- 11-4-3-8-15-11/h1-6,8,13H ,7,9-10H2; RMGIKRSEGHAEEZ-UHFFFAOYSA-N |
C(CNCc1ccco1)Oc1ccccn1; c1ccnc(c1)OCCNCc 2ccco2; C(COc1ccccn1)NCc2occc2 |
N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine |
| 44989 |  VR7 CHEMBL4245097 |
1 | C11 H8 O3 S | InChI=1S/C11H8O3S/c12-10- 2-1-7(5-9(10)11(13)14)8-3 -4-15-6-8/h1-6,12H,(H,13, 14); ZGSXCSMJOZJLKM-UHFFFAOYSA-N |
OC(=O)c1cc(ccc1O)c2cscc2; c1cc(c(cc1c2cc sc2)C(=O)O)O; c1c(ccc(c1C(O)=O)O)c2ccsc2 |
2-hydroxy-5-(thiophen-3-yl)benzoic acid |
| 44990 |  VR9 |
1 | C21 H20 Cl N3 O3 | InChI=1S/C21H20ClN3O3/c1- 3-21(26)24(2)9-10-27-20-1 2-16(22)6-7-19(20)28-18-5 -4-8-25-14-15(13-23)11-17 (18)25/h4-8,11-12,14H,3,9 -10H2,1-2H3; JGVPYFGTILBIQL-UHFFFAOYSA-N |
CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc2 3)C#N; CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn 2cc(cc12)C#N; CCC(=O)N(C)CCOc1cc(ccc1Oc2 cccn3c2cc(c3)C#N)Cl |
N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide |
| 44991 |  VRA CHEMBL1236682 DB06309 ZINC000039187987 |
1 | C19 H20 F3 I N2 O5 S | InChI=1S/C19H20F3IN2O5S/c 1-30-15-7-13(21)16(22)18( 24-14-3-2-10(23)6-12(14)2 0)17(15)25-31(28,29)19(4- 5-19)8-11(27)9-26/h2-3,6- 7,11,24-27H,4-5,8-9H2,1H3 /t11-/m0/s1; RDSACQWTXKSHJT-NSHDSACASA-N |
COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc 3ccc(cc3F)I)F)F; COc1cc(F)c(F)c(Nc2ccc(I )cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO; C Oc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO) O)Nc3ccc(cc3F)I)F)F; COc1cc(F)c(F)c(Nc2c cc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O) CO; O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)c c2OC)C3(CC(O)CO)CC3 |
N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide |
| 44992 |  VRB ZINC000098209538 |
11 | C33 H42 N4 O6 | InChI=1S/C33H42N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h13,27,34-35H,7-12,14- 15H2,1-6H3,(H,36,43)(H,37 ,42)(H,38,39)(H,40,41)/b2 6-13-/t27-/m1/s1; KTSIPBCNIBDFRK-JTNIOKRPSA-N |
CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(Cc3[nH]c(C= C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O )=O)c2C; CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)CC)C)C )CCC(=O)O)CCC(=O)O)C)C; CCC1=C(C)C(=O)N[ C@@H]1Cc2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C 4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C; CCC 1=C(C(=O)NC1Cc2c(c(c([nH]2)Cc3c(c(c([nH] 3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(= O)O)C)C |
Phycoviolobilin, blue light-absorbing form; 3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyr rol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
| 44993 |  VRC |
1 | C7 H8 N2 O3 | InChI=1S/C7H8N2O3/c8-4-5- 3-6(9(11)12)1-2-7(5)10/h1 -3,6H,4,8H2; RIRRHVGTJTXLLP-UHFFFAOYSA-N |
C1=CC(=O)C(=CC1N(=O)=O)CN; O=N(=O)C1C=CC (=O)C(CN)=C1; NCC1=C[C@H](C=CC1=O)[N](=O )=O; NCC1=C[CH](C=CC1=O)[N](=O)=O |
(4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one |
| 44994 |  VRD CHEMBL148674 DB11909 ZINC000001543773 |
10 | C21 H20 N2 O5 | InChI=1S/C21H20N2O5/c1-2- 14-19(20(26)21(22)27)18-1 5(9-6-10-16(18)28-12-17(2 4)25)23(14)11-13-7-4-3-5- 8-13/h3-10H,2,11-12H2,1H3 ,(H2,22,27)(H,24,25); BHLXTPHDSZUFHR-UHFFFAOYSA-N |
CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)O CC(=O)O; CCc1c(c2c(n1Cc3ccccc3)cccc2OCC( =O)O)C(=O)C(=O)N; CCc1n(Cc2ccccc2)c3cccc (OCC(O)=O)c3c1C(=O)C(N)=O |
({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid; Varespladib |
| 44995 |  VRF CHEMBL5647299 |
1 | C23 H20 N2 O3 | InChI=1S/C23H20N2O3/c1-3- 23(26)25(2)13-14-27-21-8- 4-5-9-22(21)28-20-10-6-7- 18-15-17(16-24)11-12-19(1 8)20/h3-12,15H,1,13-14H2, 2H3; WLNNVBKTQQOUDW-UHFFFAOYSA-N |
CN(CCOc1ccccc1Oc2cccc3c2ccc(c3)C#N)C(=O) C=C; C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C #N)ccc21; CN(CCOc1ccccc1Oc2cccc3cc(ccc23 )C#N)C(=O)C=C |
N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide |
| 44996 |  VRG ZINC000024975004 |
0 | C24 H35 N7 O8 | InChI=1S/C24H35N7O8/c1-14 (32)28-16(10-7-11-27-23(2 5)30-24(39)26-2)21(36)31( 3)18(12-15-8-5-4-6-9-15)2 0(35)29-17(22(37)38)13-19 (33)34/h4-6,8-9,16-18H,7, 10-13H2,1-3H3,(H,28,32)(H ,29,35)(H,33,34)(H,37,38) (H4,25,26,27,30,39)/t16-, 17-,18-/m0/s1; UFMHANUUWPWJKF-BZSNNMDCSA-N |
[H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1c cccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O) C)/NC(=O)NC; CC(=O)NC(CCCNC(=N)NC(=O)NC) C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)O)C(= O)O; O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O )N(C(C(=O)NC(C(=O)O)CC(=O)O)Cc1ccccc1)C; CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C )[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C (O)=O; CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(= O)N(C)[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O) C(O)=O |
N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid |
| 44997 |  VRH ZINC000025821504 |
2 | C11 H15 N O4 | InChI=1S/C11H15NO4/c1-8-4 -5-9(10(6-8)14-2)16-7-11( 13)12-15-3/h4-6H,7H2,1-3H 3,(H,12,13); YEBZKMWVAQUTLC-UHFFFAOYSA-N |
CONC(=O)COc1ccc(C)cc1OC; Cc1ccc(c(c1)OC) OCC(=O)NOC; COc1cc(C)ccc1OCC(=O)NOC |
N-methoxy-2-(2-methoxy-4-methylphenoxy)acetamide |
| 44998 |  VRI |
2 | C21 H35 N O4 S | InChI=1S/C21H35NO4S/c1-13 (23)17-6-7-18-16-5-4-14-1 2-15(26-27(22,24)25)8-10- 20(14,2)19(16)9-11-21(17, 18)3/h14-19H,4-12H2,1-3H3 ,(H2,22,24,25)/t14-,15+,1 6-,17+,18-,19-,20-,21+/m0 /s1; TULYOJHBEVGAOD-SYBPFIFISA-N |
CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C ]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O; CC(=O) C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)N )C)C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H ]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O )(=O)N)C)C; CC(=O)[C@H]1CC[C@H]2[C@@H]3C C[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C )O[S](N)(=O)=O |
[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 44999 |  VRJ CHEMBL6030437 |
1 | C26 H27 F N2 O5 S | InChI=1S/C26H27FN2O5S/c1- 26(2,3)35(32,33)29-25(31) 20-10-8-18(27)14-22(20)16 -7-9-21-23(13-16)34-15-17 (24(21)30)12-19-6-4-5-11- 28-19/h4-11,13-14,17,24,3 0H,12,15H2,1-3H3,(H,29,31 )/t17-,24+/m0/s1; DJXXSNJFTPBZSH-BXKMTCNYSA-N |
CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c( c2)OCC(C3O)Cc4ccccn4)F; CC(C)(C)[S](=O)( =O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H]( COc3c2)Cc4ccccn4; CC(C)(C)S(=O)(=O)NC(=O )c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc 4ccccn4)F; O=S(=O)(C(C)(C)C)NC(=O)c4c(c3 ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F; CC( C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[ CH](O)[CH](COc3c2)Cc4ccccn4 |
N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide |
| 45000 |  VRK |
1 | C20 H27 N O3 | InChI=1S/C20H27NO3/c21-10 -17-14-1-2-16(22)19(23)15 (14)6-18(24-17)20-7-11-3- 12(8-20)5-13(4-11)9-20/h1 -2,11-13,17-18,22-23H,3-1 0,21H2/t11-,12+,13-,17-,1 8-,20-/m1/s1; QLJOSZATCBCBDR-HHDLIXMQSA-N |
NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC (CC(C5)C3)C4; c1cc(c(c2c1[C@H](O[C@H](C2 )C34CC5CC(C3)CC(C5)C4)CN)O)O; NC[CH]1O[C H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 ; c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C 4)CN)O)O |
(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol |