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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 30001 |  JPR CHEMBL497058 DB08027 ZINC000003991695 |
2 | C18 H24 Cl N3 O2 S | InChI=1S/C18H24ClN3O2S/c1 -13-4-5-14(10-17(13)19)21 -18(23)20-8-9-25-12-16-7- 6-15(24-16)11-22(2)3/h4-7 ,10H,8-9,11-12H2,1-3H3,(H 2,20,21,23); WEYNBWVKOYCCQT-UHFFFAOYSA-N |
CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc 1; Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C )C; Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN( C)C)C |
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea |
| 30002 |  JPS ZINC000058638780 |
1 | C14 H18 O5 S | InChI=1S/C14H18O5S/c15-10 -6-14(19,13(17)18)9-5-8(4 -3-7-1-2-7)20-12(9)11(10) 16/h5,7,10-11,15-16,19H,1 -4,6H2,(H,17,18)/t10-,11+ ,14-/m1/s1; ZGKGERUMGXJOHU-UHIISALHSA-N |
c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O) O)CCC3CC3; O[CH]1C[C](O)(C(O)=O)c2cc(CCC 3CC3)sc2[CH]1O; c1c(sc2c1C(CC(C2O)O)(C(= O)O)O)CCC3CC3; O[C@@H]1C[C@](O)(C(O)=O)c 2cc(CCC3CC3)sc2[C@H]1O; O=C(O)C2(O)c1cc( sc1C(O)C(O)C2)CCC3CC3 |
(4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID |
| 30003 |  JPT |
1 | C11 H10 O4 S | InChI=1S/C11H10O4S/c12-5- 8-4-9(13)11(14)10(15-8)3- 7-1-2-16-6-7/h1-2,4,6,12, 14H,3,5H2; ULVBQNJLQXBOPK-UHFFFAOYSA-N |
OCC1=CC(=O)C(=C(Cc2cscc2)O1)O; c1cscc1CC 2=C(C(=O)C=C(O2)CO)O |
6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one |
| 30004 |  JPU CHEMBL2107331 DB06582 |
4 | C22 H26 N2 O4 | InChI=1S/C22H26N2O4/c1-7- 15-13(2)23-24-22(14-8-9-1 8(25-3)19(10-14)26-4)17-1 2-21(28-6)20(27-5)11-16(1 5)17/h8-12,15H,7H2,1-6H3; RUJBDQSFYCKFAA-UHFFFAOYSA-N |
CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC )OC)OC; CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3c cc(c(c3)OC)OC)OC)OC; CC[CH]1C(=NN=C(c2cc c(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C; CC[C@H ]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC) cc13)C; COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2c c(OC)c(cc21)OC |
(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine |
| 30005 |  JPV |
2 | C14 H16 N2 O | InChI=1S/C14H16N2O/c17-13 -7-15-8-5-10-9-3-1-2-4-12 (9)16-14(10)11(13)6-8/h1- 4,8,11,13,15-17H,5-7H2/t8 -,11+,13-/m0/s1; JSQMIQJGYNNWQB-KDDOJWQBSA-N |
c1ccc2c(c1)c3c([nH]2)C4CC(C3)NCC4O; c1cc c2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)NC[C@@ H]4O; c21nc3C4C(O)CNC(Cc3c1cccc2)C4; O[C H]1CN[CH]2C[CH]1c3[nH]c4ccccc4c3C2; O[C@ H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2 |
(2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol |
| 30006 |  JPW |
2 | C13 H21 N3 O4 | InChI=1S/C13H21N3O4/c14-9 -3-1-8(2-4-9)7-20-13(19)1 5-10-5-6-11(17)16-12(10)1 8/h8-10H,1-7,14H2,(H,15,1 9)(H,16,17,18)/t8-,9-,10- /m0/s1; HEPIPPZEYDEJHT-GUBZILKMSA-N |
N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2 =O; C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N; C 1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N; N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O )NC2=O |
(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate |
| 30007 |  JPX |
18 | C48 H91 N2 O15 P | InChI=1S/C48H91N2O15P/c1- 5-9-12-15-17-18-19-20-21- 22-24-27-30-33-49-47(57)4 0(37-61-48-44(50-41(52)8- 4)46(56)45(55)39(34-51)64 -48)65-66(58,59)62-36-38( 63-43(54)32-29-25-14-11-7 -3)35-60-42(53)31-28-26-2 3-16-13-10-6-2/h38-40,44- 46,48,51,55-56H,5-37H2,1- 4H3,(H,49,57)(H,50,52)(H, 58,59)/t38-,39-,40-,44-,4 5+,46-,48-/m0/s1; BORXCJRMZBMSCX-GUINJWSRSA-N |
CCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO )O)O)NC(=O)CC)OP(=O)(O)OCC(COC(=O)CCCCCC CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O) [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1 NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCC CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O) [C@H](CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H ](O1)CO)O)O)NC(=O)CC)OP(=O)(O)OC[C@H](CO C(=O)CCCCCCCCC)OC(=O)CCCCCCC; CCCCCCCCCC CCCCCNC(=O)[C@H](CO[C@H]1O[C@@H](CO)[C@@ H](O)[C@@H](O)[C@@H]1NC(=O)CC)O[P](O)(=O )OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
[(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate |
| 30008 |  JPY ZINC000214633224 |
4 | C19 H15 N O | InChI=1S/C19H15NO/c1-12(2 1)20-11-16-8-7-15-6-5-13- 3-2-4-14-9-10-17(16)19(15 )18(13)14/h2-10H,11H2,1H3 ,(H,20,21); IGDIETIXWIPXQF-UHFFFAOYSA-N |
CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34; O=C(NC c4ccc2ccc1cccc3c1c2c4cc3)C; CC(=O)NCc1cc c2ccc3cccc4c3c2c1cc4 |
N-(pyren-1-ylmethyl)acetamide |
| 30009 |  JPZ CHEMBL266540 ZINC000017970819 |
5 | C8 H6 N2 O | InChI=1S/C8H6N2O/c11-8-6- 3-1-2-4-7(6)9-5-10-8/h1-5 H,(H,9,10,11); QMNUDYFKZYBWQX-UHFFFAOYSA-N |
O=C1N=CNc2ccccc12; O=C2N=CNc1ccccc12; c1 ccc2c(c1)C(=O)N=CN2 |
quinazolin-4(1H)-one |
| 30010 |  JQ0 |
0 | C15 H24 N2 O3 | InChI=1S/C15H24N2O3/c1-10 (2)8-12-5-4-11-6-7-16-14( 11)15(19)17(12)9-13(18)20 -3/h4-5,10-12,14,16H,6-9H 2,1-3H3/t11-,12-,14-/m0/s 1; KCQUGXKVGPVKPA-OBJOEFQTSA-N |
CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1C C(=O)OC; COC(=O)CN1[CH](CC(C)C)C=C[CH]2C CN[CH]2C1=O; CC(C)CC1C=CC2CCNC2C(=O)N1CC (=O)OC; COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2 CCN[C@@H]2C1=O |
methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate |
| 30011 |  JQ1 ZINC000103547034 |
9 | C23 H26 Cl N4 O2 S | InChI=1S/C23H25ClN4O2S/c1 -12-13(2)31-22-19(12)20(1 5-7-9-16(24)10-8-15)25-17 (11-18(29)30-23(4,5)6)21- 27-26-14(3)28(21)22/h7-10 ,17H,11H2,1-6H3/p+1/t17-/ m0/s1; DNVXATUJJDPFDM-KRWDZBQOSA-O |
Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)C C(=O)OC(C)(C)C)c4ccc(cc4)Cl)C; Cc1sc2c(c 1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[ n+]23)c4ccc(Cl)cc4; Cc1c(sc-2c1C(=NC(c3[ n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4 )Cl)C; Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C )(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4; O= C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3n nc2C)c4ccc(Cl)cc4 |
(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium |
| 30012 |  JQ2 |
5 | C34 H38 N4 O6 | InChI=1S/C34H38N4O6/c1-6- 20-19(5)33(43)37-26(20)14 -25-17(3)22(8-10-31(39)40 )27(35-25)15-28-23(9-11-3 2(41)42)24-12-13-38-30(16 -29(24)36-28)18(4)21(7-2) 34(38)44/h14-16,35H,6-13H 2,1-5H3,(H,37,43)(H,39,40 )(H,41,42)/b26-14-,28-15-; ZPENGPJFMYEJSJ-DPTABBBISA-N |
CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\ 5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN 2C1=O)CCC(=O)O)C; CCC1=C(C)C2=CC3=NC(=C\ c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC( O)=O)/C(=C3CCN2C1=O)CCC(O)=O; CCC1=C(C)C 2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c (C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O; CC C1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C( C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CC C(=O)O)C |
3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
| 30013 |  JQ3 |
4 | C10 H15 N3 O | InChI=1S/C10H15N3O/c11-10 -12-5-9(6-13-10)14-7-8-3- 1-2-4-8/h5-6,8H,1-4,7H2,( H2,11,12,13); QKFZYPIXUDVGDD-UHFFFAOYSA-N |
c1c(cnc(n1)N)OCC2CCCC2; Nc1ncc(OCC2CCCC2 )cn1 |
5-(cyclopentylmethoxy)pyrimidin-2-amine |
| 30014 |  JQ4 |
2 | C11 H21 N O4 S | InChI=1S/C11H21NO4S/c1-3- 9(13)10-11(14)6-4-8(5-7-1 1)12(10)17(2,15)16/h8-10, 13-14H,3-7H2,1-2H3/t8-,9- ,10-,11-/m0/s1; MMVVKNRDPNJMKW-NAKRPEOUSA-N |
CC[C@@H]([C@H]1C2(CCC(N1S(=O)(=O)C)CC2)O )O; C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2) O; CC[CH](O)[CH]1N(C2CCC1(O)CC2)[S](C)(= O)=O; CCC(C1C2(CCC(N1S(=O)(=O)C)CC2)O)O; CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)( =O)=O |
(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol |
| 30015 |  JQ5 |
8 | C6 H11 O6 P | InChI=1S/C6H11O6P/c1-2-12 -13(10,11)6(9)4-3-5(7)8/h 2-4H2,1H3,(H,7,8)(H,10,11 ); YEJCRQSMXRSGOQ-UHFFFAOYSA-N |
CCO[P](O)(=O)C(=O)CCC(O)=O; CCOP(=O)(C(= O)CCC(=O)O)O |
4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid |
| 30016 |  JQ6 |
9 | C39 H73 N2 O15 P | InChI=1S/C39H73N2O15P/c1- 5-7-9-10-11-12-13-14-15-1 6-17-18-19-20-21-23-34(45 )41-35-37(47)36(46)32(25- 42)55-39(35)52-28-33(38(4 8)40-24-22-8-6-2)56-57(49 ,50)53-27-31(54-30(4)44)2 6-51-29(3)43/h31-33,35-37 ,39,42,46-47H,5-28H2,1-4H 3,(H,40,48)(H,41,45)(H,49 ,50)/t31-,32-,33-,35-,36+ ,37-,39+/m0/s1; ZPGLDLNPYVCZJR-XTLGHBECSA-N |
CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@ H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP (=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O; CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH]( O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH] (COC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCC CCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H ](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](C OC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCCCC CCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)O P(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O |
[(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate |
| 30017 |  JQ7 ZINC000299850190 |
1 | C10 H12 N2 O4 S | InChI=1S/C10H12N2O4S/c11- 10(14)6-12-5-8(13)7-3-1-2 -4-9(7)17(12,15)16/h1-4,8 ,13H,5-6H2,(H2,11,14)/t8- /m0/s1; BCYNBASAOBNZAN-QMMMGPOBSA-N |
NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O; c1 cccc2c1C(CN(CC(N)=O)S2(=O)=O)O; NC(=O)CN 1C[CH](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1) [C@H](CN(S2(=O)=O)CC(=O)N)O; c1ccc2c(c1) C(CN(S2(=O)=O)CC(=O)N)O |
2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide |
| 30018 |  JQ8 CHEMBL4059878 ZINC000000332026 |
5 | C9 H6 O2 | InChI=1S/C9H6O2/c10-9(11) 7-6-8-4-2-1-3-5-8/h1-5H,( H,10,11); XNERWVPQCYSMLC-UHFFFAOYSA-N |
c1ccc(cc1)C#CC(=O)O; OC(=O)C#Cc1ccccc1 | phenylpropiolic acid |
| 30019 |  JQ9 CHEMBL431770 DB11757 ZINC000003803921 |
4 | C20 H24 N4 O4 | InChI=1S/C20H24N4O4/c1-6- 23-18-17(19(25)24(7-2)20( 23)26)22(3)16(21-18)11-9- 13-8-10-14(27-4)15(12-13) 28-5/h8-12H,6-7H2,1-5H3/b 11-9+; IQVRBWUUXZMOPW-PKNBQFBNSA-N |
CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C (=O)N(C1=O)CC; CCN1c2c(n(c(n2)C=Cc3ccc(c (c3)OC)OC)C)C(=O)N(C1=O)CC; CCN1C(=O)N(C C)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O; CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3) n(C)c2C1=O |
8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione; istradefylline |
| 30020 |  JQA |
1 | C16 H20 N2 O2 | InChI=1S/C16H20N2O2/c19-1 6-18(10-11-4-2-1-3-5-11)1 4-7-6-12-8-13(14)15(20-16 )9-17-12/h1-5,12-15,17H,6 -10H2/t12-,13-,14-,15+/m1 /s1; DCWMNVDOEGJMPZ-TUVASFSCSA-N |
c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H ](CN4)OC2=O; O=C1O[CH]2CN[CH]3CC[CH]([CH ]2C3)N1Cc4ccccc4; O=C1O[C@H]2CN[C@@H]3CC [C@H]([C@H]2C3)N1Cc4ccccc4; N1CC4C2C(CCC 1C2)N(Cc3ccccc3)C(=O)O4; c1ccc(cc1)CN2C3 CCC4CC3C(CN4)OC2=O |
(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one |
| 30021 |  JQB CHEMBL4471268 |
2 | C18 H14 N6 O | InChI=1S/C18H14N6O/c19-9- 14-16(22-23-17(14)20)12-4 -3-11-5-7-24(15(11)8-12)1 0-13-2-1-6-21-18(13)25/h1 -8H,10H2,(H,21,25)(H3,20, 22,23); RTLAMMYDMUSFRK-UHFFFAOYSA-N |
c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n 4)N)C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O) c3c2)c1C#N |
5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| 30022 |  JQC |
1 | C20 H18 Cl N5 O | InChI=1S/C20H18ClN5O/c1-1 1-6-12(2)8-13(7-11)19-24- 16-5-4-14(9-17(16)25-19)2 3-20(27)18-15(21)10-22-26 (18)3/h4-10H,1-3H3,(H,23, 27)(H,24,25); RNLFENJAPRXOBL-UHFFFAOYSA-N |
Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc (C)cc(C)c4; Cc1cc(cc(c1)c2[nH]c3ccc(cc3n 2)NC(=O)c4c(cnn4C)Cl)C; O=C(Nc1ccc2[NH]c (nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C |
4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide |
| 30023 |  JQD |
1 | C14 H16 N2 O3 | InChI=1S/C14H16N2O3/c1-18 -10-2-3-11-12(6-10)19-8-9 -7-16-13(17)4-5-15(16)14( 9)11/h2-3,6,9,14H,4-5,7-8 H2,1H3/t9-,14-/m1/s1; RYDULTLYDAYDHF-YMTOWFKASA-N |
COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O; C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O; COc1c cc2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2c(c 1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2 [CH]3[CH](COc2c1)CN4N3CCC4=O |
(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one |
| 30024 |  JQE |
1 | C10 H6 Cl2 O2 S | InChI=1S/C10H6Cl2O2S/c11- 5-1-2-8-6(3-5)7(4-9(13)14 )10(12)15-8/h1-3H,4H2,(H, 13,14); BCQFHYKPVHGTMB-UHFFFAOYSA-N |
c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O; OC(=O)Cc 1c(Cl)sc2ccc(Cl)cc12 |
2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid |
| 30025 |  JQF CHEMBL1572993 ZINC000018051544 |
2 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-12 (2)11-17(23)20-14-9-7-13( 8-10-14)18-21-16-6-4-3-5- 15(16)19(24)22-18/h3-10,1 2H,11H2,1-2H3,(H,20,23)(H ,21,22,24); IJWQZPJVSBDCPK-UHFFFAOYSA-N |
CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N 2; O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3) CC(C)C |
3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE |
| 30026 |  JQG |
3 | C17 H32 N4 O9 P | InChI=1S/C17H32N4O9P/c1-1 1(2)13(21-10-22)15(25)20- 8-7-18-12(23)5-6-19-16(26 )14(24)17(3,4)9-30-31(27, 28)29/h10-11,13-14,24H,5- 9H2,1-4H3,(H,18,23)(H,19, 26)(H,20,25)(H,21,22)(H,2 7,28,29)/t13-,14-/m0/s1; SZJRFDKIBVCSLN-KBPBESRZSA-N |
CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C @H](O)C(C)(C)CO[P](O)(=O)=O; CC(C)[C@@H] (C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP (=O)(=O)O)O)NC=O; CC(C)[CH](NC=O)C(=O)NC CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O )=O; CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C) (C)COP(=O)(=O)O)O)NC=O |
(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide |
| 30027 |  JQH |
2 | C30 H35 N4 O9 P | InChI=1S/C30H35N4O9P/c1-1 5-10-20-24-23(16(15)2)29( 3,4)12-18-11-19(17-8-6-5- 7-9-17)30(34(18)24)26(31- 28(39)32-27(30)38)33(20)1 3-21(35)25(37)22(36)14-43 -44(40,41)42/h5-11,18,21- 22,25,35-37H,12-14H2,1-4H 3,(H,32,38,39)(H2,40,41,4 2)/t18-,21+,22-,25+,30+/m 1/s1; PESIXFCXBGLILZ-QNFINUSWSA-N |
Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4 )c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H ]([C@@H](COP(=O)(O)O)O)O)O)(C)C; Cc1cc2c 3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)C(=O)NC( =O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O )=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C )c(c1C)c25)C=C4c6ccccc6; Cc1cc2N(C[C@H]( O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O )NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C )c25)C=C4c6ccccc6 |
prFMN cofactor and phenylpropiolic acid adduct |
| 30028 |  JQI |
2 | C31 H55 B N8 O6 | InChI=1S/C31H55BN8O6/c1-2 0(2)17-27(32(45)46)40-30( 44)25(12-5-7-16-34)39-29( 43)24(11-4-6-15-33)38-28( 42)19-23-10-8-9-22(18-23) 13-14-26(41)21(3)37-31(35 )36/h8-10,18,20-21,24-25, 27,45-46H,4-7,11-17,19,33 -34H2,1-3H3,(H,38,42)(H,3 9,43)(H,40,44)(H4,35,36,3 7)/t21?,24-,25-,27-/m0/s1; CMFRRGVPVDGVRV-QUCWNPHKSA-N |
CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](C CCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1 )B(O)O; CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC (=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C )NC(N)=N)c1)B(O)O; B([C@H](CC(C)C)NC(=O) [C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1c ccc(c1)CCC(=O)C(C)NC(=N)N)(O)O; B(C(CC(C )C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc1 cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O |
[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid; (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside |
| 30029 |  JQJ |
1 | O54 V20 | InChI=1S/26H2O.28O.20V/h2 6*1H2;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;/q;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;18*+1;2*+4/p-26; YKPFHFIARSLXOW-UHFFFAOYSA-A |
[O][V]1(O2[V]34(O[V]56(O[V]78(O1[V]91(O7 [V]7%10(O8[V]8%11(O7[V]7%12(O8[V]8(O%115 )(O6[V]5(O3)(O8[V]3(O7)(O5[V]56(O3[V](O3 [V](O%12)(O%10)(O7[V]3(O5)(O3[V]7(O9)(O5 [V]2(O1)(O4[V]53(O6)[O])[O])[O])[O])[O]) ([O])O[V]([O])([O])([O])[O])[O])[O])[O]) [O])[O])[O])[O])[O])[O])[O])[O])O[V]([O] )([O])([O])[O]; O.O.O.O.O.O.O.O.O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V] (O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[ V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O [V](O8)O[V](O1)(O3)O[V](O4)O7)O5 |
Polyoxidovanadate complex |
| 30030 |  JQK |
1 | C30 H39 N4 O9 P | InChI=1S/C30H39N4O9P/c1-1 6-12-20-24-23(17(16)2)30( 3,4)13-19(11-10-18-8-6-5- 7-9-18)34(24)25-27(31-29( 39)32-28(25)38)33(20)14-2 1(35)26(37)22(36)15-43-44 (40,41)42/h5-9,12,19,21-2 2,26,35-37H,10-11,13-15H2 ,1-4H3,(H2,40,41,42)(H2,3 1,32,38,39)/t19-,21+,22-, 26+/m1/s1; XFXQWHPAGKZXHS-MRESPNAKSA-N |
Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(= O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C ; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O) (O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c 1C)c24)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(C[ C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP( =O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C) C; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P ](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)( C)c(c1C)c24)C(=O)NC(=N3)O |
[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate |
| 30031 |  JQL |
1 | C24 H24 N6 O2 | InChI=1S/C24H24N6O2/c1-16 -7-6-11-30(16)24(32)19-14 -25-28(2)22(19)23(31)26-1 8-10-12-29-15-20(27-21(29 )13-18)17-8-4-3-5-9-17/h3 -5,8-10,12-16H,6-7,11H2,1 -2H3,(H,26,31); HONRTOICGWVZKJ-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O) Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN 1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc 3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(= O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc 5 |
1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 30032 |  JQN CHEMBL4462187 ZINC000263621010 |
1 | C17 H15 N O2 S | InChI=1S/C17H15NO2S/c1-11 -2-5-14(6-3-11)21-10-16(1 9)12-4-7-15-13(8-12)9-17( 20)18-15/h2-8H,9-10H2,1H3 ,(H,18,20); RXONTIZYFOQKAA-UHFFFAOYSA-N |
Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1; Cc1 ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3 |
5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one |
| 30033 |  JQO |
4 | C17 H27 F N2 O4 S | InChI=1S/C17H27FN2O4S/c1- 11(2)9-14(10-21)19-17(22) 16(12(3)4)20-25(23,24)15- 7-5-13(18)6-8-15/h5-8,11- 12,14,16,20-21H,9-10H2,1- 4H3,(H,19,22)/t14-,16-/m0 /s1; IBRVWKVLICVNRM-HOCLYGCPSA-N |
CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1c cc(F)cc1)C(C)C; CC(C)CC(CO)NC(=O)C(C(C)C )NS(=O)(=O)c1ccc(cc1)F; CC(C)C[C@@H](CO) NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C )C; CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS (=O)(=O)c1ccc(cc1)F |
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide |
| 30034 |  JQP CHEMBL4521096 |
2 | C26 H27 F N6 | InChI=1S/C26H27FN6/c1-17- 13-18(2)15-21(14-17)31-26 -29-12-9-23(32-26)25-24(1 9-3-5-20(27)6-4-19)30-16- 33(25)22-7-10-28-11-8-22/ h3-6,9,12-16,22,28H,7-8,1 0-11H2,1-2H3,(H,29,31,32); DGOVBHLIYNOJOQ-UHFFFAOYSA-N |
Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc 4)C5CCNCC5)c1; c2(nc(Nc1cc(C)cc(C)c1)ncc 2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4; Cc1cc(cc (c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc 5)F)C |
N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine |
| 30035 |  JQQ |
1 | C30 H38 F N4 O9 P | InChI=1S/C30H38FN4O9P/c1- 15-10-19-24-23(16(15)2)30 (3,4)12-20(18(31)11-17-8- 6-5-7-9-17)35(24)25-27(32 -29(40)33-28(25)39)34(19) 13-21(36)26(38)22(37)14-4 4-45(41,42)43/h5-10,18,20 -22,26,36-38H,11-14H2,1-4 H3,(H2,41,42,43)(H2,32,33 ,39,40)/t18-,20-,21-,22+, 26-/m0/s1; ZZALFCQGXPOUSV-UAMVHEEZSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O )=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F )Cc5ccccc5)C(=O)NC(=N3)O; Cc1cc2N(C[C@H] (O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4 [C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccc cc5)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(CC(N3 C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4= O)O)C(Cc5ccccc5)F)(C)C; Cc1cc2c3c(c1C)C( C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](CO P(=O)(O)O)O)O)O)N=C(NC4=O)O)[C@H](Cc5ccc cc5)F)(C)C |
[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| 30036 |  JQR CHEMBL5314441 |
1 | C20 H19 N3 O4 S | InChI=1S/C20H19N3O4S/c1-1 2-4-5-14(11-21-12)19(25)2 3-20-22-16(15-3-2-8-27-15 )18(28-20)17(24)13-6-9-26 -10-7-13/h2-5,8,11,13H,6- 7,9-10H2,1H3,(H,22,23,25); KMFLQPJJHQNKKF-UHFFFAOYSA-N |
Cc1ccc(cn1)C(=O)Nc2nc(c(s2)C(=O)C3CCOCC3 )c4ccco4; Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3C COCC3)c(n2)c4occc4 |
~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide |
| 30037 |  JQS |
6 | C10 H15 N4 O9 P | InChI=1S/C10H15N4O9P/c11- 2-12-8-5(10(17)18)13-3-14 (8)9-7(16)6(15)4(23-9)1-2 2-24(19,20)21/h2-4,6-7,9, 15-16H,1H2,(H2,11,12)(H,1 7,18)(H2,19,20,21)/t4-,6- ,7-,9-/m1/s1; CEVAZLJDKSQTJT-FJGDRVTGSA-N |
c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN )C(=O)O; NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; c2(ncn (C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C (O)=O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H ](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O; NC=N c1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O) [CH](O)[CH]2O |
5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid |
| 30038 |  JQT CHEMBL5835997 |
4 | C36 H33 Cl N2 O7 | InChI=1S/C36H33ClN2O7/c1- 22-26(6-3-7-29(22)25-8-9- 32-35(14-25)44-11-10-43-3 2)21-46-34-16-33(45-20-24 -5-2-4-23(12-24)17-38)27( 13-30(34)37)18-39-19-28(4 0)15-31(39)36(41)42/h2-9, 12-14,16,28,31,40H,10-11, 15,18-21H2,1H3,(H,41,42)/ t28-,31+/m1/s1; QBXVXKRWOVBUDB-MVSFAKPFSA-N |
Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4C l)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6 )C#N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C [CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCC Oc6c5; Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc (c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C #N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C @H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCC Oc6c5 |
(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid |
| 30039 |  JQU |
4 | C18 H14 N4 O S | InChI=1S/C18H14N4OS/c1-12 -14-11-16(20-17(23)13-7-3 -2-4-8-13)24-18(14)22(21- 12)15-9-5-6-10-19-15/h2-1 1H,1H3,(H,20,23); SDTFXLSMMOZWHK-UHFFFAOYSA-N |
Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4; Cc1c2cc(sc2n(n1)c3ccccn3)NC(=O)c4ccccc4 ; O=C(Nc1cc2c(C)nn(c3ccccn3)c2s1)c1ccccc 1 |
N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide |
| 30040 |  JQV |
1 | C52 H76 N4 O17 S | InChI=1S/C52H76N4O17S/c1- 29(16-17-42(73-52(62)45(6 6-11)27-63-8)33(5)48(71-3 4(6)58)30(2)18-19-56(7)28 -57)43(65-10)23-44-32(4)4 1(64-9)14-13-15-46-53-38( 25-68-46)50-55-39(26-70-5 0)51-54-37(24-69-51)49(67 -12)31(3)40(60)22-36(74)2 0-35(59)21-47(61)72-44/h1 3,15,18-19,24-26,28-33,35 -36,41-45,48-49,59,74H,14 ,16-17,20-23,27H2,1-12H3/ b15-13+,19-18+/t29-,30+,3 1-,32+,33-,35-,36-,41-,42 +,43-,44-,45+,48+,49-/m0/ s1; ISNVVRLBNLYOMT-LPKPTKPUSA-N |
CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C( C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C (C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC) O)S)C)OC)OC; C[C@@H]1[C@H](C/C=C/c2nc(co 2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C [C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)C C[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C =O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C) OC)OC; COC[C@@H](OC)C(=O)O[C@H](CC[C@H]( C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S )CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n 3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@ H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O; COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[C H]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[C H](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](O C)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH]( C)C=CN(C)C=O; n2c3c1nc(co1)C(C(C(CC(CC(C C(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C (CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O )C)C)OC(C)=O)C)OC)O)S)=O)C)OC |
Mycalolide B; MycB; Myc; Myb |
| 30041 |  JQW |
1 | C12 H8 Cl2 N4 | InChI=1S/C12H8Cl2N4/c13-8 -2-1-6-7(5-17-11(6)10(8)1 4)9-3-4-16-12(15)18-9/h1- 5,17H,(H2,15,16,18); QTGPPZWMCRJECL-UHFFFAOYSA-N |
c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl; N c1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23 |
4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine |
| 30042 |  JQX CHEMBL5981861 |
1 | C22 H24 Br Cl N2 O2 | InChI=1S/C22H24BrClN2O2/c 1-28-20-4-2-3-19(21(20)23 )22(27)26-12-11-25-13-16( 7-10-18(25)14-26)15-5-8-1 7(24)9-6-15/h2-6,8-9,16,1 8H,7,10-14H2,1H3/t16-,18+ /m0/s1; BKTASVDLNMGMFP-FUHWJXTLSA-N |
COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H] 3C2)c4ccc(Cl)cc4; COc1cccc(c1Br)C(=O)N2C CN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl; COc1 cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4 )Cl; COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[C H]3C2)c4ccc(Cl)cc4 |
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone |
| 30043 |  JQY CHEMBL4452281 |
2 | C26 H27 F N6 | InChI=1S/C26H27FN6/c1-17- 3-8-21(15-18(17)2)31-26-2 9-14-11-23(32-26)25-24(19 -4-6-20(27)7-5-19)30-16-3 3(25)22-9-12-28-13-10-22/ h3-8,11,14-16,22,28H,9-10 ,12-13H2,1-2H3,(H,29,31,3 2); OGDBBVMMKPWVLG-UHFFFAOYSA-N |
c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4) Nc5ccc(c(C)c5)C; Cc1ccc(Nc2nccc(n2)c3n(c nc3c4ccc(F)cc4)C5CCNCC5)cc1C; Cc1ccc(cc1 C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5) F |
N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine |
| 30044 |  JQZ |
3 | C31 H36 N4 O11 P | InChI=1S/C31H36N4O11P/c1- 14-10-17-24-22(15(14)2)30 (3,4)11-18-21(26(39)40)23 (16-8-6-5-7-9-16)31(35(18 )24)27(32-29(42)33-28(31) 41)34(17)12-19(36)25(38)2 0(37)13-46-47(43,44)45/h5 -10,18-20,25,36-38H,11-13 H2,1-4H3,(H,39,40)(H2,43, 44,45)(H2,32,33,41,42)/t1 8-,19-,20+,25-/m0/s1; ADKLHBNMILEONB-KSYXXAMZSA-N |
CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C 1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O) N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O )O; Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5cc ccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH] (O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O; CC 1=CC2=[N](C3=C4(C(=C(C5[N]4=C2C(=C1C)C(C 5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)CC( C(C(COP(=O)(O)O)O)O)O; Cc1cc2c3c(c1C)C(C )(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O )Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O )(O)=O)[n]34)C(O)=O |
prFMN cofactor and phenylpropiolic acid |
| 30045 |  JR0 |
1 | C34 H39 N7 O5 | InChI=1S/C34H39N7O5/c1-22 -19-27(31(42)35-21-23-7-5 -4-6-8-23)38-34(36-22)41- 13-11-24(12-14-41)32(43)3 9-15-17-40(18-16-39)33(44 )28-20-25-26(37-28)9-10-2 9(45-2)30(25)46-3/h4-10,1 9-20,24,37H,11-18,21H2,1- 3H3,(H,35,42); PJHZEAWAAMNJHJ-UHFFFAOYSA-N |
O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1cccc c1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH ]1; Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3 )C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6 ccccc6; COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN (CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NC c6ccccc6 |
N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide |
| 30046 |  JR2 CHEMBL3318486 ZINC000205037570 |
6 | C10 H13 N5 | InChI=1S/C10H13N5/c11-10- 13-8-7(3-4-12-8)9(14-10)1 5-5-1-2-6-15/h3-4H,1-2,5- 6H2,(H3,11,12,13,14); AZLCKCSXUACTMA-UHFFFAOYSA-N |
c1c[nH]c2c1c(nc(n2)N)N3CCCC3; Nc1nc2[nH] ccc2c(n1)N3CCCC3; n1c(nc(c2ccnc12)N3CCCC 3)N |
4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| 30047 |  JR3 |
1 | C24 H28 Cl Ir N4 O5 S | InChI=1S/C14H14N4O5S.C10H 15.ClH.Ir/c15-24(22,23)11 -3-1-9(2-4-11)18-13(20)8- 17-14(21)12-7-10(19)5-6-1 6-12;1-6-7(2)9(4)10(5)8(6 )3;;/h1-7H,8H2,(H5,15,16, 17,18,19,20,21,22,23);1-5 H3;1H;/q;;;+2/p-2; VRRHWAWSKBMLCQ-UHFFFAOYSA-L |
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC( =O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C 3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C 7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl )C |
2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide |
| 30048 |  JR4 CHEMBL4284812 ZINC000064976536 |
1 | C17 H18 F N3 O3 S | InChI=1S/C17H18FN3O3S/c1- 11-8-14-15(21(3)17(22)20( 14)2)9-16(11)25(23,24)19- 10-12-4-6-13(18)7-5-12/h4 -9,19H,10H2,1-3H3; HJRSXSGULYKETP-UHFFFAOYSA-N |
CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc 3ccc(F)cc3; Cc1cc2c(cc1S(=O)(=O)NCc3ccc( cc3)F)N(C(=O)N2C)C |
~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide |
| 30049 |  JR5 ZINC000035596684 |
1 | C18 H21 F N4 O3 S | InChI=1S/C18H21FN4O3S/c1- 22-17(14-4-2-5-15(14)21-2 2)20-18(24)16-6-3-11-23(1 6)27(25,26)13-9-7-12(19)8 -10-13/h7-10,16H,2-6,11H2 ,1H3,(H,20,24)/t16-/m0/s1; ZYGWHQCDHVLXGI-INIZCTEOSA-N |
Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(= O)c4ccc(F)cc4; Cn1c(c2c(n1)CCC2)NC(=O)C3 CCCN3S(=O)(=O)c4ccc(cc4)F; Cn1c(c2c(n1)C CC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4 )F; Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O) (=O)c4ccc(F)cc4 |
(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide |
| 30050 |  JR6 ZINC000023135722 |
1 | C16 H19 N3 O2 S | InChI=1S/C16H19N3O2S/c1-1 9-16(13-4-3-5-14(13)18-19 )17-15(20)10-22-12-8-6-11 (21-2)7-9-12/h6-9H,3-5,10 H2,1-2H3,(H,17,20); HLIFAMDWHQBTKJ-UHFFFAOYSA-N |
Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC; C Oc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1 |
2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide |
| 30051 |  JR7 ZINC000005008289 |
6 | C12 H11 Cl N2 O S | InChI=1S/C12H11ClN2OS/c1- 2-11(16)15-12-14-10(7-17- 12)8-3-5-9(13)6-4-8/h3-7H ,2H2,1H3,(H,14,15,16); NRCYQWNSXCXBPN-UHFFFAOYSA-N |
CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl; C(C)C(=O) Nc1scc(n1)c2ccc(Cl)cc2; CCC(=O)Nc1scc(n1 )c2ccc(Cl)cc2 |
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide |
| 30052 |  JR8 |
1 | C25 H31 Cl Ir N3 O4 S | InChI=1S/C15H16ClN3O4S.C1 0H15.Ir/c16-19(15(21)14-1 0-12(20)7-8-18-14)9-1-2-1 1-3-5-13(6-4-11)24(17,22) 23;1-6-7(2)9(4)10(5)8(6)3 ;/h3-8,10H,1-2,9H2,(H,18, 20)(H2,17,22,23);1-5H3;; UQECZGXOJIIWPV-UHFFFAOYSA-N |
CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C (C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)C l)O)C; [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)( =O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2 |
4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide |
| 30053 |  JR9 ZINC000263620946 |
1 | C21 H18 Br N5 O2 | InChI=1S/C21H18BrN5O2/c22 -15-10-18-17(28-12-29-18) 9-14(15)8-16-20(25-11-13- 4-2-1-3-5-13)27-7-6-24-19 (23)21(27)26-16/h1-7,9-10 ,25H,8,11-12H2,(H2,23,24); QOEANVPMVDTINQ-UHFFFAOYSA-N |
c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4B r)OCO5; Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCO c5cc4Br)nc12; Brc1c(cc2OCOc2c1)Cc4nc5c(n ccn5c4NCc3ccccc3)N |
N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine |
| 30054 |  JRA |
12 | C33 H36 N4 O6 | InChI=1S/C33H36N4O6/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/h7-8,13-15,19-20,34H,1 -2,9-12H2,3-6H3,(H,36,43) (H,37,42)(H,38,39)(H,40,4 1)/b26-13-,27-14-,29-15-/ t19-,20+/m1/s1; WLDQKQLRZDEERT-YTUMONHESA-N |
C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/ c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC (O)=O)C(=C2C)CCC(O)=O; Cc1c(c([nH]c1C=C2 C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C( C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; Cc1 c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C \3/C(=C(C(=N3)/C=C\4/[C@H]([C@H](C(=O)N4 )C)C=C)C)CCC(=O)O)CCC(=O)O; C[CH]1[CH](C =C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C (=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
| 30055 |  JRB ZINC000001865784 |
1 | C10 H15 N3 | InChI=1S/C10H15N3/c11-9-3 -1-2-4-10(9)13-7-5-12-6-8 -13/h1-4,12H,5-8,11H2; TZWRXFPFRACRLO-UHFFFAOYSA-N |
c1c(c(ccc1)N2CCNCC2)N; c1ccc(c(c1)N)N2CC NCC2; Nc1ccccc1N2CCNCC2 |
2-PIPERAZIN-1-YL-ANILINE |
| 30056 |  JRC |
4 | C24 H24 N6 O2 | InChI=1S/C24H24N6O2/c1-16 -7-6-11-30(16)24(32)19-14 -25-28(2)22(19)23(31)26-1 8-10-12-29-15-20(27-21(29 )13-18)17-8-4-3-5-9-17/h3 -5,8-10,12-16H,6-7,11H2,1 -2H3,(H,26,31)/t16-/m1/s1; HONRTOICGWVZKJ-MRXNPFEDSA-N |
O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O) Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN 1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc 3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(= O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc 5 |
1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 30057 |  JRD |
2 | C17 H17 N3 O2 S | InChI=1S/C17H17N3O2S/c1-3 -16(21)20(10-14-9-12(2)19 -22-14)17-18-15(11-23-17) 13-7-5-4-6-8-13/h4-9,11H, 3,10H2,1-2H3; CFQVOLILATVGHO-UHFFFAOYSA-N |
CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3; CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3; O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC |
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide |
| 30058 |  JRE |
2 | C16 H17 Cl N4 O2 | InChI=1S/C16H17ClN4O2/c1- 9(22)14-12(7-19-8-13(14)1 7)11-5-10-3-2-4-21(16(18) 23)15(10)20-6-11/h5-9,22H ,2-4H2,1H3,(H2,18,23)/t9- /m0/s1; QDAISIXQQMBVSS-VIFPVBQESA-N |
C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N) =O; C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2 )C(N)=O; CC(c1c(cncc1Cl)c2cc3c(nc2)N(CCC 3)C(=O)N)O; C[C@@H](c1c(cncc1Cl)c2cc3c(n c2)N(CCC3)C(=O)N)O |
6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide |
| 30059 |  JRF CHEMBL1306462 ZINC000001001156 |
3 | C13 H6 F3 N3 O | InChI=1S/C13H6F3N3O/c14-1 3(15,16)8-5-11(20)19-10-4 -2-1-3-9(10)18-12(19)7(8) 6-17/h1-5,20H; NSMPADIWUYJQKF-UHFFFAOYSA-N |
Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F; c1c cc2c(c1)nc3n2c(cc(c3C#N)C(F)(F)F)O |
1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile; 1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile |
| 30060 |  JRG CHEMBL593097 ZINC000049757183 |
1 | C19 H26 I N3 O6 S | InChI=1S/C19H26IN3O6S/c1- 30-11-9-15(18(27)28)23-19 (29)22-14(17(25)26)4-2-3- 10-21-16(24)12-5-7-13(20) 8-6-12/h5-8,14-15H,2-4,9- 11H2,1H3,(H,21,24)(H,25,2 6)(H,27,28)(H2,22,23,29)/ t14-,15-/m0/s1; AWPLYTCEHNMVNJ-GJZGRUSLSA-N |
CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(= O)c1ccc(cc1)I)C(=O)O; CSCCC(C(=O)O)NC(=O )NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O; CSCC[C H](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O )=O)C(O)=O; CSCC[C@H](NC(=O)N[C@@H](CCCC NC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O; O=C(c1c cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C CSC |
N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| 30061 |  JRH |
3 | C25 H35 N4 O9 P | InChI=1S/C25H35N4O9P/c1-1 1-6-15-19-18(13(11)3)24(4 ,5)8-14-7-12(2)25(29(14)1 9)21(26-23(34)27-22(25)33 )28(15)9-16(30)20(32)17(3 1)10-38-39(35,36)37/h6,12 ,14,16-17,20,30-32H,7-10H 2,1-5H3,(H,27,33,34)(H2,3 5,36,37)/t12-,14-,16+,17- ,20+,25+/m1/s1; FBBFRJDRDBTJFO-VOBMUHBHSA-N |
Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)C)C(=O)NC(= O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C; C [C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[ C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5= NC(=O)NC(=O)[C@]15[N@]2c34; C[CH]1C[CH]2 CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[C H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[ N]2c34; Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@ ]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H]( [C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C |
prFMN cofactor and crotonic acid adduct |
| 30062 |  JRI |
8 | C20 H22 F N5 O2 | InChI=1S/C20H22FN5O2/c1-1 2-10-26(11-18(28-12)20(27 )25-16-9-23-8-15(16)21)17 -5-4-13(7-22)19-14(17)3-2 -6-24-19/h2-6,12,15-16,18 ,23H,8-11H2,1H3,(H,25,27) /t12-,15-,16+,18-/m1/s1; BLEGXEJTJXNGSC-GMLZMKKNSA-N |
C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@ H]2F)c3ccc(C#N)c4ncccc34; C[CH]1CN(C[CH] (O1)C(=O)N[CH]2CNC[CH]2F)c3ccc(C#N)c4ncc cc34; C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2 CNC[C@H]2F)c3ccc(c4c3cccn4)C#N; CC1CN(CC (O1)C(=O)NC2CNCC2F)c3ccc(c4c3cccn4)C#N |
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide |
| 30063 |  JRJ ZINC000098209055 |
3 | C14 H15 Br4 N7 | InChI=1S/C14H15Br4N7/c15- 9-10(16)12(18)14-13(11(9) 17)21-25(22-14)6-3-8-7-24 (23-20-8)5-2-1-4-19/h7H,1 -6,19H2; KAIWWTMLTRXFON-UHFFFAOYSA-N |
Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3) CCCCN; c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c 3Br)Br)Br)Br; NCCCCn1cc(CCn2nc3c(Br)c(Br )c(Br)c(Br)c3n2)nn1 |
4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine |
| 30064 |  JRK |
3 | C26 H33 N4 O11 P | InChI=1S/C26H33N4O11P/c1- 10-6-13-19-18(11(10)2)25( 4,5)7-14-17(21(34)35)12(3 )26(30(14)19)22(27-24(37) 28-23(26)36)29(13)8-15(31 )20(33)16(32)9-41-42(38,3 9)40/h6,14-16,20,31-33H,7 -9H2,1-5H3,(H,34,35)(H,28 ,36,37)(H2,38,39,40)/t14- ,15-,16+,20-,26-/m0/s1; YDFPPSZXINEINN-HHMFRQPQSA-N |
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O )(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H ](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc 2c3c(c1C)C(CC4N3C5(C(=C4C(=O)O)C)C(=O)NC (=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)( O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)( C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc2c3c(c1C )C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)C)C(=O )NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(= O)(O)O)O)O)O)(C)C |
prFMN cofactor and butynoic acid adduct |
| 30065 |  JRL |
4 | C21 H19 N7 O2 | InChI=1S/C21H19N7O2/c1-26 -18(15(12-22-26)20(30)27- 9-5-10-27)19(29)24-17-8-1 1-28-13-16(23-21(28)25-17 )14-6-3-2-4-7-14/h2-4,6-8 ,11-13H,5,9-10H2,1H3,(H,2 3,24,25,29); WIFHDHBCCRURLH-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccc cc1)N1CCC1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O) Nc3ccn4cc(nc4n3)c5ccccc5; Cn1ncc(C(=O)N2 CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5 |
4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide |
| 30066 |  JRM |
2 | C15 H16 N2 O3 S | InChI=1S/C15H16N2O3S/c1-3 -13(18)17(9-14(19)20-2)15 -16-12(10-21-15)11-7-5-4- 6-8-11/h4-8,10H,3,9H2,1-2 H3; RUJYJZHKENFJPK-UHFFFAOYSA-N |
CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2; n1c (N(CC(=O)OC)C(CC)=O)scc1c2ccccc2; CCC(=O )N(CC(=O)OC)c1nc(cs1)c2ccccc2 |
methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate |
| 30067 |  JRN |
1 | C30 H34 F5 N4 O9 P | InChI=1S/C30H32F5N4O9P/c1 -11-7-15-24-18(12(11)2)30 (3,4)8-13(5-6-14-19(31)21 (33)23(35)22(34)20(14)32) 39(24)25-27(36-29(44)37-2 8(25)43)38(15)9-16(40)26( 42)17(41)10-48-49(45,46)4 7/h7,13,16-17,26,40-42H,5 -6,8-10H2,1-4H3,(H2-,37,4 3,44,45,46,47)/p+2/t13-,1 6+,17-,26+/m1/s1; FIWWNQSCRCYESI-SZRLCVSRSA-P |
Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C @@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC( =O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C; C c1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c( F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH ](O)[CH](O)[CH](O)CO[P](O)(O)=O; Cc1cc2c 3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O) (O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F )F)F)F)(C)C; Cc1cc2c3c(c1C)C(C)(C)C[C@@H ](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC (=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[ P](O)(O)=O |
prFMN cofactor and pentafluorocinnamic acid adduct |
| 30068 |  JRO ZINC000095921063 |
2 | C14 H10 O5 | InChI=1S/C14H10O5/c1-6-2- 7-3-10-9(4-8(7)14(18)19-6 )11(15)5-12(16)13(10)17/h 2-5,15-17H,1H3; JSPFABGVYLULRJ-UHFFFAOYSA-N |
O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C; CC1 =Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O; CC1=Cc 2cc3c(O)c(O)cc(O)c3cc2C(=O)O1 |
6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one |
| 30069 |  JRP |
2 | C13 H13 N O2 | InChI=1S/C13H13NO2/c15-12 -10-7-8-5-6-16-13(8,10)9- 3-1-2-4-11(9)14-12/h1-4,8 ,10H,5-7H2,(H,14,15)/t8-, 10+,13+/m1/s1; OZWFNGUWVOXWOF-DVYJOKAKSA-N |
O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14; O=C1N c2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14; c1cc c2c(c1)C34C(CCO3)CC4C(=O)N2; c1ccc2c(c1) [C@]34[C@H](CCO3)C[C@H]4C(=O)N2 |
(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one; (3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one |
| 30070 |  JRQ ZINC000055422027 |
1 | C16 H22 N2 O3 | InChI=1S/C16H22N2O3/c1-3- 21-15(19)10-14-16(20)17-8 -9-18(14)11-13-6-4-12(2)5 -7-13/h4-7,14H,3,8-11H2,1 -2H3,(H,17,20)/t14-/m1/s1; DPGLMZMGVNDMDP-CQSZACIVSA-N |
CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2; C COC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C; C COC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C; CCOC(= O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2 |
ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate |
| 30071 |  JRR CHEMBL607146 ZINC000040977387 |
10 | C21 H29 F N4 O | InChI=1S/C21H29FN4O/c1-15 -9-19(26-21(23)10-15)12-1 7-13-25-14-20(17)27-8-7-2 4-6-5-16-3-2-4-18(22)11-1 6/h2-4,9-11,17,20,24-25H, 5-8,12-14H2,1H3,(H2,23,26 )/t17-,20+/m1/s1; NESZTSPBRDBHCW-XLIONFOSSA-N |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCCc3 cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc 3cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(CNC2)Cc 3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@ @H]2OCCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[C H]2CNC[CH]2OCCNCCc3cccc(F)c3)c1 |
6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 30072 |  JRS CHEMBL1233765 ZINC000040977389 |
6 | C21 H29 F N4 O | InChI=1S/C21H29FN4O/c1-15 -9-19(26-21(23)10-15)12-1 7-13-25-14-20(17)27-8-7-2 4-6-5-16-3-2-4-18(22)11-1 6/h2-4,9-11,17,20,24-25H, 5-8,12-14H2,1H3,(H2,23,26 )/t17-,20-/m0/s1; NESZTSPBRDBHCW-PXNSSMCTSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3 )C; Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNC Cc3cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2O CCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[C@H]2C NC[C@@H]2OCCNCCc3cccc(F)c3)c1 |
6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 30073 |  JRT ZINC000000107144 |
1 | C17 H17 N3 O | InChI=1S/C17H17N3O/c21-17 (18-11-10-14-6-2-1-3-7-14 )12-20-13-19-15-8-4-5-9-1 6(15)20/h1-9,13H,10-12H2, (H,18,21); CAHHWKPTYNNMOV-UHFFFAOYSA-N |
c1ccc(cc1)CCNC(=O)Cn2cnc3c2cccc3; O=C(Cn 1cnc2ccccc12)NCCc3ccccc3 |
2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide |
| 30074 |  JRU |
2 | C21 H23 N5 O5 S | InChI=1S/C21H23N5O5S/c1-1 3(2)32(28,29)18-8-6-5-7-1 5(18)24-20-22-12-23-21(26 -20)25-16-11-14(19(27)31- 4)9-10-17(16)30-3/h5-13H, 1-4H3,(H2,22,23,24,25,26); WOTRNTLJTKFKBA-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c cc3OC)C(=O)OC; COC(=O)c1ccc(OC)c(Nc2ncnc (Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1 |
methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate |
| 30075 |  JRV |
0 | C13 H24 O10 S | InChI=1S/C13H24O10S/c1-21 -12-10(19)8(17)7(16)5(22- 12)3-24-13-11(20)9(18)6(1 5)4(2-14)23-13/h4-20H,2-3 H2,1H3/t4-,5-,6-,7-,8+,9+ ,10-,11-,12-,13+/m1/s1; WUUCBSYQRSZRQS-VHGSIDFWSA-N |
CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH] (O)[CH]2O)[CH](O)[CH](O)[CH]1O; CO[C@H]1 [C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@ @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O ; CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@ @H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[ C@H]1O; COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO )O)O)O)O)O)O; C1(OC(C(O)C(C1O)O)SCC2OC(C (C(C2O)O)O)OC)CO |
methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside; METHYL 6-THIO-BETA-GENTIOBIOSIDE |
| 30076 |  JRW |
1 | C19 H26 N2 O2 | InChI=1S/C19H26N2O2/c1-12 (2)18-11-19(23,21(17(18)2 2)15-5-4-6-15)16-8-7-13(3 )9-14(16)10-20-18/h7-9,12 ,15,20,23H,4-6,10-11H2,1- 3H3/t18-,19-/m0/s1; HABACEYDTYGRSK-OALUTQOASA-N |
Cc1ccc2c(c1)CNC3(CC2(N(C3=O)C4CCC4)O)C(C )C; CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O) c4ccc(C)cc4CN2; CC(C)[C]12C[C](O)(N(C3CC C3)C1=O)c4ccc(C)cc4CN2; Cc1ccc2c(c1)CN[C @@]3(C[C@]2(N(C3=O)C4CCC4)O)C(C)C |
(1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one |
| 30077 |  JRX |
4 | C21 H24 N4 O2 S | InChI=1S/C21H24N4O2S/c1-3 -18-21(23-20-7-5-4-6-19(2 0)22-18)24-12-14-25(15-13 -24)28(26,27)17-10-8-16(2 )9-11-17/h4-11H,3,12-15H2 ,1-2H3; WIAXRTVUAKBHMG-UHFFFAOYSA-N |
CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4c cc(cc4)C; O=S(=O)(c1ccc(C)cc1)N1CCN(CC1) c1nc2ccccc2nc1CC; CCc1nc2ccccc2nc1N3CCN( CC3)[S](=O)(=O)c4ccc(C)cc4 |
2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline |
| 30078 |  JRY |
5 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-2-3- 4-5-6-8-7(9)10/h8H,2-6H2, 1H3,(H,9,10); YAQPZDICKJDHTR-UHFFFAOYSA-N |
CCCCCCNC(O)=O; C(=O)(NCCCCCC)O; CCCCCCNC (=O)O |
hexylcarbamic acid |
| 30079 |  JRZ CHEMBL1233766 ZINC000003872881 |
2 | C17 H27 N O2 | InChI=1S/C17H27NO2/c1-11( 2)18-13(4)16(19)10-20-17- 9-8-12(3)14-6-5-7-15(14)1 7/h8-9,11,13,16,18-19H,5- 7,10H2,1-4H3/t13-,16+/m0/ s1; VFIDUCMKNJIJTO-XJKSGUPXSA-N |
OC(C(NC(C)C)C)COc1ccc(c2c1CCC2)C; CC(C)N [CH](C)[CH](O)COc1ccc(C)c2CCCc12; Cc1ccc (c2c1CCC2)OCC(C(C)NC(C)C)O; CC(C)N[C@@H] (C)[C@H](O)COc1ccc(C)c2CCCc12; Cc1ccc(c2 c1CCC2)OC[C@H]([C@H](C)NC(C)C)O |
(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol |
| 30080 |  JS0 |
1 | C20 H25 N3 O2 | InChI=1S/C20H25N3O2/c1-2- 9-22-11-13-23(14-12-22)10 -4-15-25-19-6-3-5-17-7-8- 18(16-24)21-20(17)19/h1,3 ,5-8,24H,4,9-16H2; CFRADSLCUQTFCF-UHFFFAOYSA-N |
C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO; OC c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1 |
[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol; 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde |
| 30081 |  JS1 CHEMBL1327799 ZINC000000048956 |
2 | C20 H21 N O4 | InChI=1S/C20H21NO4/c1-4-2 4-20(23)18-17-14(12-21(2) 3)15(22)10-11-16(17)25-19 (18)13-8-6-5-7-9-13/h5-11 ,22H,4,12H2,1-3H3; JXUHSUSCLWIKEW-UHFFFAOYSA-N |
CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3cccc c3; CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3cc ccc3; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2) CN(C)C |
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate |
| 30082 |  JS2 ZINC000230470714 |
2 | C14 H23 N5 O12 P2 | InChI=1S/C14H23N5O12P2/c1 5-14-18-8-11(16-6-17-12(8 )22)19(14)3-1-2-4-28-32(2 4,25)31-33(26,27)29-5-7-9 (20)10(21)13(23)30-7/h6-7 ,9-10,13,20-21,23H,1-5H2, (H2,15,18)(H,24,25)(H,26, 27)(H,16,17,22)/t7-,9-,10 -,13+/m1/s1; PAHYBMURMGWUSG-HMMKDHSLSA-N |
O=C3NC=Nc1c3nc(N)n1CCCCOP(=O)(O)OP(=O)(O )OCC2OC(O)C(O)C2O; C1=Nc2c(nc(n2CCCCOP(= O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)N)C(=O) N1; Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[ P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H] 3O; Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[ P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O; C 1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OC[C@@ H]3[C@H]([C@H]([C@H](O3)O)O)O)N)C(=O)N1 |
5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribofuranose; 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribose; 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-D-ribose; 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-ribose |
| 30083 |  JS3 CHEMBL1432218 ZINC000000385250 |
1 | C15 H11 Cl N2 O S | InChI=1S/C15H11ClN2OS/c1- 9-13(20-15(16)17-9)14(19) 18-12-7-6-10-4-2-3-5-11(1 0)8-12/h2-8H,1H3,(H,18,19 ); JUNYYPFCTFDDHR-UHFFFAOYSA-N |
Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2; Cc1c(s c(n1)Cl)C(=O)Nc2ccc3ccccc3c2; O=C(c1sc(C l)nc1C)Nc3cc2ccccc2cc3 |
2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
| 30084 |  JS4 CHEMBL412763 DB04717 ZINC000095540249 |
0 | C28 H57 N7 O14 | InChI=1S/C28H57N7O14/c29- 2-1-3-35-4-5-43-25-23(48- 26-15(33)20(41)18(39)12(7 -30)44-26)14(9-37)46-28(2 5)49-24-17(38)10(31)6-11( 32)22(24)47-27-16(34)21(4 2)19(40)13(8-36)45-27/h10 -28,35-42H,1-9,29-34H2/t1 0-,11+,12+,13-,14-,15-,16 -,17+,18-,19-,20-,21-,22- ,23-,24-,25-,26-,27-,28+/ m1/s1; FJVLHNJZMYGVLT-XXJRHLBLSA-N |
O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O) C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4OCCNCCCN)C O; NCCCNCCO[CH]1[CH](O[CH](CO)[CH]1O[CH] 2O[CH](CN)[CH](O)[CH](O)[CH]2N)O[CH]3[CH ](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[ CH](O)[CH](O)[CH]4N; C1[C@H]([C@@H]([C@H ]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C @@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H](C([ C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([ C@@H](O4)CN)O)O)N)OCCNCCCN)O)N; NCCCNCCO [C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@ @H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@@H]3 [C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O [C@H](CO)[C@@H](O)[C@H](O)[C@H]4N; C1C(C (C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C (O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O )N |
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAM INO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-( HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL; 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2-(1,3 -DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE |
| 30085 |  JS5 |
0 | C31 H61 N7 O14 | InChI=1S/C31H61N7O14/c32- 7-15-21(42)23(44)18(35)29 (47-15)51-26-17(11-40)49- 31(28(26)46-5-4-38-9-12-2 -1-3-37-8-12)52-27-20(41) 13(33)6-14(34)25(27)50-30 -19(36)24(45)22(43)16(10- 39)48-30/h12-31,37-45H,1- 11,32-36H2/t12?,13-,14+,1 5+,16-,17-,18-,19-,20+,21 -,22-,23-,24-,25-,26-,27- ,28-,29-,30-,31+/m1/s1; AHJDGUQMOYBKDU-NSCPTEJBSA-N |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H ](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H ]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H ]4N)[C@@H]2OCCNC[C@@H]5CCCNC5)[C@H](N)[C @@H](O)[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH] (CO)O[CH](O[CH]3[CH](O)[CH](N)C[CH](N)[C H]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[ CH]2OCCNC[CH]5CCCNC5)[CH](N)[CH](O)[CH]1 O; C1CC(CNC1)CNCCO[C@@H]2[C@@H]([C@H](O[ C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3 O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO) O)O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@ H]([C@@H](O5)CN)O)O)N; O(C2C(OC1OC(CO)C( O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C (O)C(O)C3N)C5OCCNCC4CCCNC4)CO; C1CC(CNC1 )CNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4 )CO)O)O)N)N)N)O)CO)OC5C(C(C(C(O5)CN)O)O) N |
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4 ,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDI N-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL; 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(3-ETHY LAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-STREPTAMINE |
| 30086 |  JS6 CHEMBL389421 ZINC000169362577 |
0 | C33 H58 N6 O14 | InChI=1S/C33H58N6O14/c34- 11-17-23(43)25(45)20(37)3 1(48-17)52-28-19(13-41)50 -33(30(28)47-9-8-39-7-6-1 4-4-2-1-3-5-14)53-29-22(4 2)15(35)10-16(36)27(29)51 -32-21(38)26(46)24(44)18( 12-40)49-32/h1-5,15-33,39 -46H,6-13,34-38H2/t15-,16 +,17+,18-,19-,20-,21-,22+ ,23-,24-,25-,26-,27-,28-, 29-,30-,31-,32-,33+/m1/s1; RYWOYAQAVIFICV-KWRLVFCDSA-N |
c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@ H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[ C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H] ([C@@H](O5)CN)O)O)N; c1ccc(cc1)CCNCCOC2C (C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N )N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)N; NC[CH] 1O[CH](O[CH]2[CH](CO)O[CH](O[CH]3[CH](O) [CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH]( O)[CH](O)[CH]4N)[CH]2OCCNCCc5ccccc5)[CH] (N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@@H ]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@ H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@ @H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccc cc5)[C@H](N)[C@@H](O)[C@@H]1O; O(C2C(OC1 OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC 3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO |
|
| 30087 |  JS7 CHEMBL1233768 ZINC000058638843 |
1 | C13 H15 N5 O5 S | InChI=1S/C13H15N5O5S/c1-2 3-13-11(18(19)20)12(16-8- 17-13)15-7-6-9-2-4-10(5-3 -9)24(14,21)22/h2-5,8H,6- 7H2,1H3,(H2,14,21,22)(H,1 5,16,17); ZIQFGPRCONAHFK-UHFFFAOYSA-N |
COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+ ]([O-])=O; O=S(=O)(N)c1ccc(cc1)CCNc2ncnc (OC)c2[N+]([O-])=O; COc1c(c(ncn1)NCCc2cc c(cc2)S(=O)(=O)N)[N+](=O)[O-] |
4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide |
| 30088 |  JS9 |
2 | C31 H35 N5 O4 | InChI=1S/C31H35N5O4/c1-35 (20-31(14-15-31)21-38-2)3 0(37)23-7-5-22(6-8-23)13- 16-36-19-28(33-34-36)24-9 -11-27(32-18-24)26-17-25( 39-3)10-12-29(26)40-4/h5- 12,17-19H,13-16,20-21H2,1 -4H3; MGTHESHOEDYGFD-UHFFFAOYSA-N |
CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3 )c4ccc(nc4)c5cc(ccc5OC)OC; COCC1(CC1)CN( C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(O C)ccc5OC)cc2; COCC1(CC1)CN(C)C(=O)c1ccc( cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC |
4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide |
| 30089 |  JSA |
2 | C22 H38 N6 O7 S | InChI=1S/C22H38N6O7S/c1-2 -3-4-5-6-7-8-9-10-11-16(2 9)27-36(32,33)34-12-15-18 (30)19(31)22(35-15)28-14- 26-17-20(23)24-13-25-21(1 7)28/h13-16,18-19,22,27,2 9-31H,2-12H2,1H3,(H2,23,2 4,25)/t15-,16-,18-,19-,22 -/m1/s1; MDBNEGOGGFLHNH-FBLYDNEXSA-N |
CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[C H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCC CCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2n cnc3N)O)O)O; c23n(C1OC(COS(NC(CCCCCCCCCC C)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N; CCCCCCC CCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H] ([C@@H](O1)n2cnc3c2ncnc3N)O)O)O; CCCCCCC CCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine |
| 30090 |  JSB |
1 | C17 H22 N2 O2 | InChI=1S/C17H22N2O2/c1-11 (2)16-10-17(21,19(15(16)2 0)13-7-8-13)14-6-4-3-5-12 (14)9-18-16/h3-6,11,13,18 ,21H,7-10H2,1-2H3/t16-,17 -/m0/s1; JXXKUMYBOLYKNF-IRXDYDNUSA-N |
CC(C)[C]12C[C](O)(N(C3CC3)C1=O)c4ccccc4C N2; CC(C)C12CC(c3ccccc3CN1)(N(C2=O)C4CC4 )O; CC(C)[C@@]12C[C@@](O)(N(C3CC3)C1=O)c 4ccccc4CN2; CC(C)[C@]12C[C@](c3ccccc3CN1 )(N(C2=O)C4CC4)O |
(1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one |
| 30091 |  JSC |
6 | C22 H17 N2 O6 Ru S | InChI=1S/C17H21N2O6S.C5H5 .Ru/c1-17(2)13(16(24)25)1 9-14(26-17)12(15(22)23)18 -11(21)8-7-10(20)9-5-3-4- 6-9;1-2-4-5-3-1;/h3-6,12- 14,19H,7-8H2,1-2H3,(H,18, 21)(H,22,23)(H,24,25);1-5 H;/t12-,13-,14+;;/m0../s1; DONWCTWXNJLLEK-HTTVLNLHSA-N |
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O )CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63 )[C]2[C]7[C]8[C]9[C]12)C(=O)O)C; CC1(C)S [C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O) C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C| 7%11)|C(C|8C2|9)C3|%10)C(O)=O; O=C(NC(C( =O)O)C1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C 8C9C%10C2[Ru]865489%10%11C3C7C6C5C34; CC 1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[ Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C] 9[C]12)C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)= O)[CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9| %10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|% 10)C(O)=O |
[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium |
| 30092 |  JSD |
7 | C21 H17 N2 O4 Ru S | InChI=1S/C16H21N2O4S.C5H5 .Ru/c1-16(2)14(15(21)22)1 8-13(23-16)9-17-12(20)8-7 -11(19)10-5-3-4-6-10;1-2- 4-5-3-1;/h3-6,13-14,18H,7 -9H2,1-2H3,(H,17,20)(H,21 ,22);1-5H;/t13-,14+;;/m1. ./s1; JRWKHIBMJXULTB-BQFBZIMZSA-N |
CC1([C@@H](N[C@H](S1)CNC(=O)CCC(=O)C23[C ]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8 [C]9[C]12)C(=O)O)C; CC1(C)S[CH](CNC(=O)C CC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C| 5C|6C|7%11)|C(C|8C2|9)C3|%10)N[CH]1C(O)= O; CC1(C(NC(S1)CNC(=O)CCC(=O)C23[C]4[Ru] 2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C ]12)C(=O)O)C; CC1(C)S[C@H](CNC(=O)CCC(=O )C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C |7%11)|C(C|8C2|9)C3|%10)N[C@H]1C(O)=O; O =C(NCC1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C 8C9C%10C2[Ru]865489%10%11C3C7C6C5C34 |
[(1,2,3,4,5-eta)-1-(4-{[(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium |
| 30093 |  JSE |
5 | C22 H17 N2 O6 Ru S | InChI=1S/C17H21N2O6S.C5H5 .Ru/c1-17(2)13(16(24)25)1 9-14(26-17)12(15(22)23)18 -11(21)8-7-10(20)9-5-3-4- 6-9;1-2-4-5-3-1;/h3-6,12- 14,19H,7-8H2,1-2H3,(H,18, 21)(H,22,23)(H,24,25);1-5 H;/t12-,13-,14-;;/m0../s1; DONWCTWXNJLLEK-PAALKQLMSA-N |
CC1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23[C] 4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[ C]9[C]12)C(=O)O)C; CC1(C)S[C@H](N[C@H]1C (O)=O)[C@H](NC(=O)CCC(=O)C23[Ru]|4|5|6|7 |8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9 )C3|%10)C(O)=O; [Ru]%106234789%10C%11C7C 8(C9C%10%11)C(CCC(=O)NC(C(=O)O)C%12NC(C( S%12)(C)C)C(=O)O)=O; CC1([C@@H](N[C@@H]( S1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru ]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[ C]12)C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)=O) [CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%1 0(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10 )C(O)=O |
[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium |
| 30094 |  JSF |
4 | C20 H17 N5 O | InChI=1S/C20H17N5O/c1-13- 8-9-14(2)21-18(13)19(26)2 3-17-10-11-25-12-16(22-20 (25)24-17)15-6-4-3-5-7-15 /h3-12H,1-2H3,(H,22,23,24 ,26); PLVHLXWZSDKRMA-UHFFFAOYSA-N |
Cc1ccc(nc1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4) C; Cc1ccc(C)nc1C(=O)Nc1nc2nc(cn2cc1)c1cc ccc1; Cc1ccc(C)c(n1)C(=O)Nc2ccn3cc(nc3n2 )c4ccccc4 |
3,6-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide |
| 30095 |  JSG |
30 | C131 H240 N2 O63 P4 | InChI=1S/C131H240N2O63P4/ c1-7-13-19-25-31-37-38-44 -50-56-62-68-98(149)180-8 5(66-60-54-48-42-35-29-23 -17-11-5)72-100(151)184-1 19-102(133-96(147)71-84(6 5-59-53-47-41-34-28-22-16 -10-4)179-97(148)67-61-55 -49-43-36-30-24-18-12-6)1 23(177-80-93-104(153)118( 183-99(150)70-83(139)64-5 8-52-46-40-33-27-21-15-9- 3)101(124(181-93)196-200( 173,174)175)132-95(146)69 -82(138)63-57-51-45-39-32 -26-20-14-8-2)182-94(117( 119)193-197(164,165)166)8 1-178-130(128(160)161)74- 92(190-131(129(162)163)73 -86(140)103(152)112(191-1 31)88(142)76-135)116(115( 192-130)90(144)78-137)188 -127-110(159)120(122(195- 199(170,171)172)113(186-1 27)89(143)77-136)189-126- 109(158)107(156)121(194-1 98(167,168)169)114(187-12 6)91(145)79-176-125-108(1 57)105(154)106(155)111(18 5-125)87(141)75-134/h82-9 4,101-127,134-145,152-159 H,7-81H2,1-6H3,(H,132,146 )(H,133,147)(H,160,161)(H ,162,163)(H2,164,165,166) (H2,167,168,169)(H2,170,1 71,172)(H2,173,174,175)/t 82-,83-,84-,85-,86-,87+,8 8-,89+,90-,91+,92-,93-,94 -,101-,102-,103-,104-,105 +,106+,107-,108+,109+,110 +,111-,112-,113-,114-,115 -,116-,117-,118-,119-,120 -,121+,122-,123-,124-,125 +,126-,127-,130-,131-/m1/ s1; MVYTXVAKEAWEGM-SMTLFHDCSA-N |
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC( =O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP (=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2) [C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([ C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C @H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H] 5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O) O)O)O)O)OP(=O)(O)O)O)O)O)O[C@@]6(C[C@H]( [C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C( =O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O 7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O )OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C @@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC; CCCC CCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O [C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC) OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O [P](O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCC CCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[ C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4( C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C (O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O)CO)[ C@@H](O[P](O)(O)=O)[C@H](O[C@H]6O[C@H]([ C@@H](O)CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H ](O)[C@H](O)[C@@H]7O)[C@@H](O[P](O)(O)=O )[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O3)[C@H ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC CCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C( OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)OC 3C(C(C(C(O3)C(CO)O)OP(=O)(O)O)OC4C(C(C(C (O4)C(COC5C(C(C(C(O5)C(CO)O)O)O)O)O)OP(= O)(O)O)O)O)O)OC6(CC(C(C(O6)C(CO)O)O)O)C( =O)O)C(=O)O)OCC7C(C(C(C(O7)OP(=O)(O)O)NC (=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCC C)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCC CCCC; CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCC C)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCC CC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O [P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCC CC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O )O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O )[CH](O4)[CH](O)CO)C(O)=O)[CH](O[CH]5O[C H]([CH](O)CO)[CH](O[P](O)(O)=O)[CH](O[CH ]6O[CH]([CH](O)CO[CH]7O[CH]([CH](O)CO)[C H](O)[CH](O)[CH]7O)[CH](O[P](O)(O)=O)[CH ](O)[CH]6O)[CH]5O)[CH](O3)[CH](O)CO)C(O) =O)[CH]1O[P](O)(O)=O |
(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| 30096 |  JSH |
1 | C30 H37 N4 O9 P | InChI=1S/C30H37N4O9P/c1-1 5-10-20-24-23(16(15)2)29( 3,4)12-18-11-19(17-8-6-5- 7-9-17)30(34(18)24)26(31- 28(39)32-27(30)38)33(20)1 3-21(35)25(37)22(36)14-43 -44(40,41)42/h5-10,18-19, 21-22,25,35-37H,11-14H2,1 -4H3,(H,32,38,39)(H2,40,4 1,42)/t18-,19+,21+,22-,25 +,30+/m1/s1; WCKFFLZBWSLRDK-BEFVXGCNSA-N |
Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H ](C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([ C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C; Cc1 cc2c3c(c1C)C(CC4N3C5(C(C4)c6ccccc6)C(=O) NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C) C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O )(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC (C)(C)c(c1C)c2[N]45)c6ccccc6; Cc1cc2N(C[ C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3= NC(=O)NC(=O)[C@]34[C@@H](C[C@@H]5CC(C)(C )c(c1C)c2[N@]45)c6ccccc6 |
prFMN cofactor and cinnamic acid adduct |
| 30097 |  JSI CHEMBL5499373 |
4 | C14 H11 Br N3 O4 P S | InChI=1S/C14H11BrN3O4PS/c 15-9-1-2-10(8(5-9)3-4-23( 20,21)22)24-11-6-16-13-12 (11)17-7-18-14(13)19/h1-7 ,16H,(H,17,18,19)(H2,20,2 1,22)/b4-3+; MGDUXLLRMUSBMA-ONEGZZNKSA-N |
c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2 N=CNC3=O; O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc 2c[nH]c3C(=O)NC=Nc23; c1cc(c(cc1Br)C=CP( =O)(O)O)Sc2c[nH]c3c2N=CNC3=O; O[P](O)(=O )C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23 |
[(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid |
| 30098 |  JSJ |
2 | C19 H30 N6 O10 P2 S2 | InChI=1S/C19H30N6O10P2S2/ c1-18(2)5-10(19(3,4)25(18 )28)7-38-39-37(31,32)35-3 6(29,30)33-6-11-13(26)14( 27)17(34-11)24-9-23-12-15 (20)21-8-22-16(12)24/h5,8 -9,11,13-14,17,26-28H,6-7 H2,1-4H3,(H,29,30)(H,31,3 2)(H2,20,21,22)/t11-,13-, 14-,17-/m1/s1; FXTBVPRAZDKBSQ-LSCFUAHRSA-N |
CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)O C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc nc4N)O)O)C; CC1(C)C=C(CSS[P](O)(=O)O[P]( O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c (N)ncnc34)C(C)(C)N1O; CC1(C)C=C(CSS[P](O )(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[ C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O; C1( OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C )(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N; CC1(C =C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C( C(C(O2)n3cnc4c3ncnc4N)O)O)C |
5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine |
| 30099 |  JSK |
2 | C17 H25 N7 O4 | InChI=1S/C17H25N7O4/c18-2 2-20-5-6-27-7-8-28-13-3-1 -12(2-4-13)14-10-24(23-21 -14)11-15-17(26)16(25)9-1 9-15/h1-4,10,15-17,19,25- 26H,5-9,11H2,(H2,18,20)/t 15-,16+,17-/m0/s1; WVTAXSQMBJVQAL-BBWFWOEESA-N |
O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N) cc3)[CH]1O; O[C@@H]1CN[C@@H](Cn2cc(nn2)c 3ccc(OCCOCCNN=N)cc3)[C@@H]1O; [H]/N=N/NC COCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C @@H](CN3)O)O; c1cc(ccc1c2cn(nn2)CC3C(C(C N3)O)O)OCCOCCNN=N |
(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol |
| 30100 |  JSL |
2 | C20 H23 N5 O4 S | InChI=1S/C20H23N5O4S/c1-1 3(2)30(26,27)18-8-6-5-7-1 6(18)24-20-22-12-21-19(25 -20)23-15-10-9-14(28-3)11 -17(15)29-4/h5-13H,1-4H3, (H2,21,22,23,24,25); SJDNTFXRKKDOLU-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc( cc3OC)OC; COc1ccc(Nc2ncnc(Nc3ccccc3[S](= O)(=O)C(C)C)n2)c(OC)c1 |
~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine |
| 30101 |  JSM |
1 | C23 H25 N7 O2 | InChI=1S/C23H25N7O2/c1-24 -10-12-28(2)23(32)18-14-2 5-29(3)21(18)22(31)26-17- 9-11-30-15-19(27-20(30)13 -17)16-7-5-4-6-8-16/h4-9, 11,13-15,24H,10,12H2,1-3H 3,(H,26,31); DRIMVSLLPGICRV-UHFFFAOYSA-N |
CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c 2)c4ccccc4)C; O=C(c1cnn(C)c1C(=O)Nc1cc2n c(cn2cc1)c1ccccc1)N(C)CCNC; CNCCN(C)C(=O )c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |
N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 30102 |  JSN |
1 | C14 H15 F2 N3 O2 | InChI=1S/C14H15F2N3O2/c1- 7-11(13(20)19(2)3)12(18-1 4(21)17-7)9-5-4-8(15)6-10 (9)16/h4-6,11-12H,1-3H3,( H,18,21)/t11-,12-/m1/s1; MEHFDOJZBVYYGY-VXGBXAGGSA-N |
CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2 F)F; CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2 F)F; CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c 2ccc(F)cc2F; CN(C)C(=O)[CH]1[CH](NC(=O)N =C1C)c2ccc(F)cc2F |
(6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide |
| 30103 |  JSO CHEMBL14913 ZINC000000403052 |
1 | C7 H7 N5 O | InChI=1S/C7H7N5O/c1-3-2-9 -5-4(10-3)6(13)12-7(8)11- 5/h2H,1H3,(H3,8,9,11,12,1 3); UDOGNMDURIJYQC-UHFFFAOYSA-N |
Cc1cnc2N=C(N)NC(=O)c2n1; Cc1cnc2c(n1)C(= O)NC(=N2)N |
2-azanyl-6-methyl-3~{H}-pteridin-4-one |
| 30104 |  JSP |
0 | C10 H16 N3 O7 P | InChI=1S/C10H16N3O7P/c1-1 3-3-5(9(11)12-10(13)15)7- 2-6(14)8(20-7)4-19-21(16, 17)18/h3,6-8,14H,2,4H2,1H 3,(H2,11,12,15)(H2,16,17, 18)/t6-,7+,8+/m0/s1; NSXSEZCKIMJZGT-XLPZGREQSA-N |
C1(=CN(C(=O)N=C1N)C)C2CC(C(COP(=O)(O)O)O 2)O; CN1C=C([CH]2C[CH](O)[CH](CO[P](O)(O )=O)O2)C(=NC1=O)N; CN1C=C(C(=NC1=O)N)[C@ H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CN1C= C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 )C(=NC1=O)N; CN1C=C(C(=NC1=O)N)C2CC(C(O2 )COP(=O)(O)O)O |
(1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
| 30105 |  JSQ |
2 | C10 H15 F N5 O13 P3 | InChI=1S/C10H15FN5O13P3/c 11-10-14-7(12)4-8(15-10)1 6(2-13-4)9-6(18)5(17)3(27 -9)1-26-31(22,23)29-32(24 ,25)28-30(19,20)21/h2-3,5 -6,9,17-18H,1H2,(H,22,23) (H,24,25)(H2,12,14,15)(H2 ,19,20,21)/t3-,5-,6-,9-/m 1/s1; PIOKUWLZUXUBCO-UUOKFMHZSA-N |
Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(= O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP( =O)(O)OP(=O)(O)O)O)O)F)N; c1nc2c(nc(nc2n 1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O) OP(=O)(O)OP(=O)(O)O)O)O)F)N; Nc1nc(F)nc2 n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O )(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
2-fluoro-ATP |
| 30106 |  JSR CHEMBL1233769 ZINC000040977391 |
4 | C21 H29 F N4 O | InChI=1S/C21H29FN4O/c1-15 -9-19(26-21(23)10-15)12-1 7-13-25-14-20(17)27-8-7-2 4-6-5-16-3-2-4-18(22)11-1 6/h2-4,9-11,17,20,24-25H, 5-8,12-14H2,1H3,(H2,23,26 )/t17-,20-/m1/s1; NESZTSPBRDBHCW-YLJYHZDGSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@H]2OCCNCCc3 cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3 nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@H ]2OCCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[CH] 2CNC[CH]2OCCNCCc3cccc(F)c3)c1 |
6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 30107 |  JSS CHEMBL469987 ZINC000040402515 |
8 | C21 H29 F N4 O | InChI=1S/C21H29FN4O/c1-15 -9-19(26-21(23)10-15)12-1 7-13-25-14-20(17)27-8-7-2 4-6-5-16-3-2-4-18(22)11-1 6/h2-4,9-11,17,20,24-25H, 5-8,12-14H2,1H3,(H2,23,26 )/t17-,20+/m0/s1; NESZTSPBRDBHCW-FXAWDEMLSA-N |
Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc3cccc( F)c3)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3c ccc(c3)F; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2 OCCNCCc3cccc(c3)F; Fc1cccc(c1)CCNCCOC2C( CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[CH]2C NC[CH]2OCCNCCc3cccc(F)c3)c1 |
6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 30108 |  JST DB08028 ZINC000006761168 |
1 | C13 H14 Cl N3 S | InChI=1S/C13H14ClN3S/c1-2 -3-8-15-13-17-16-12(9-18- 13)10-4-6-11(14)7-5-10/h2 ,4-7H,1,3,8-9H2,(H,15,17); ZVZPCRKQNRRBOQ-UHFFFAOYSA-N |
C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl; Clc2ccc( C1=NNC(=N/CC\C=C)/SC1)cc2; Clc1ccc(cc1)C 2=NNC(SC2)=NCCC=C |
BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE; N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE |
| 30109 |  JSU |
2 | C21 H32 Cl3 N3 O2 Rh S | InChI=1S/C21H32N3O2S.3ClH .Rh/c1-12-13(2)15(4)16(14 (12)3)9-10-22-19(25)8-6-5 -7-18-20-17(11-27-18)23-2 1(26)24-20;;;;/h17-18,20H ,5-11H2,1-4H3,(H,22,25)(H 2,23,24,26);3*1H;/q-1;;;; +3/p-3/t17-,18-,20-;;;;/m 0..../s1; VZIPCMCWYKDVTP-PCIMLXTCSA-K |
[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C) [C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N [C@H]23)C; CC12=C3([Rh+3]145([C-]2(C4(=C 53C)C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)([C l-])([Cl-])[Cl-])C; [Cl-].[Cl-].[Cl-].[R h+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH ]2SC[CH]3NC(=O)N[CH]23)C; CC12=C3([Rh+3] 145([C-]2(C4(=C53C)C)CCNC(=O)CCCC[C@H]6[ C@@H]7[C@H](CS6)NC(=O)N7)([Cl-])([Cl-])[ Cl-])C |
trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+) |
| 30110 |  JSV |
0 | C13 H24 O10 S | InChI=1S/C13H24O10S/c1-21 -12-11(9(19)7(17)4(2-14)2 2-12)24-13-10(20)8(18)6(1 6)5(3-15)23-13/h4-20H,2-3 H2,1H3/t4-,5-,6-,7-,8+,9+ ,10-,11-,12-,13+/m1/s1; WAYOKHSZGNFKSX-VHGSIDFWSA-N |
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH] 2O[CH](CO)[CH](O)[CH](O)[CH]2O; CO[C@@H] 1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H ]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O; OC 1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO; COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O )O)O; CO[C@H]1[C@@H]([C@H]([C@@H]([C@H]( O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@ H](O2)CO)O)O)O |
methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside; METHYL 2-THIO-BETA-SOPHOROSIDE |
| 30111 |  JSW |
4 | C18 H21 F2 N5 O2 | InChI=1S/C18H21F2N5O2/c1- 11-22-23-18(27-11)24-6-3- 12(4-7-24)17(26)25-16(2-5 -21-25)13-8-14(19)10-15(2 0)9-13/h8-10,12,16,21H,2- 7H2,1H3/t16-/m0/s1; KYFXWICBRBBWQQ-INIZCTEOSA-N |
Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(c c(c4)F)F; Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@ @H](CCN3)c4cc(cc(c4)F)F; Cc1oc(nn1)N2CCC (CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4; Cc1o c(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)c c(F)c4 |
[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone; DHP77 |
| 30112 |  JSX CHEMBL4093894 ZINC000000126324 |
3 | C13 H10 O3 | InChI=1S/C13H10O3/c14-12- 6-4-9(5-7-12)10-2-1-3-11( 8-10)13(15)16/h1-8,14H,(H ,15,16); WINNQOZTIDYENK-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2ccc(O)cc2; c1cc(cc(c1) C(=O)O)c2ccc(cc2)O |
3-(4-hydroxyphenyl)benzoic acid |
| 30113 |  JSY ZINC000000390261 |
4 | C12 H13 N3 | InChI=1S/C12H13N3/c1-9-3- 5-11(6-4-9)15-12-7-10(2)1 3-8-14-12/h3-8H,1-2H3,(H, 13,14,15); UOTKJOHTPXGQCE-UHFFFAOYSA-N |
Cc1ccc(cc1)Nc2cc(ncn2)C; Cc1ccc(Nc2cc(C) ncn2)cc1; Cc1cc(Nc2ccc(C)cc2)ncn1 |
6-methyl-N-(4-methylphenyl)pyrimidin-4-amine |
| 30114 |  JSZ CHEMBL1233771 ZINC000004008295 |
1 | C18 H25 N O5 | InChI=1S/C18H25NO5/c1-5-2 2-18(21)17-12(4)16-14(7-6 -8-15(16)24-17)23-10-13(2 0)9-19-11(2)3/h6-8,11,13, 19-20H,5,9-10H2,1-4H3/t13 -/m0/s1; QVJVMNUTCGTBCH-ZDUSSCGKSA-N |
CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C) O)C; CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C )O)C; O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1 c2C; CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C) C)c2c1C; CCOC(=O)c1oc2cccc(OC[CH](O)CNC( C)C)c2c1C |
ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate |
| 30115 |  JT0 CHEMBL4516422 ZINC000012701772 |
4 | C16 H19 Cl N2 O3 S | InChI=1S/C16H19ClN2O3S/c1 -21-9-3-8-19(15(20)10-17) 16-18-14(11-23-16)12-4-6- 13(22-2)7-5-12/h4-7,11H,3 ,8-10H2,1-2H3; KZMAWJRXKGLWGS-UHFFFAOYSA-N |
COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl; C (=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2; COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2 |
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide |
| 30116 |  JT1 CHEMBL4297295 DB13095 ZINC000098209057 |
4 | C28 H23 F7 N6 O4 S2 | InChI=1S/C28H23F7N6O4S2/c 29-19-11-15(1-8-21(19)45- 28(33,34)35)12-37-25(42)2 0-14-40(26-39-24-22(46-26 )13-36-23(38-24)16-2-3-16 )9-10-41(20)47(43,44)18-6 -4-17(5-7-18)27(30,31)32/ h1,4-8,11,13,16,20H,2-3,9 -10,12,14H2,(H,37,42)/t20 -/m1/s1; JQLOVYLALGSISI-HXUWFJFHSA-N |
c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(C[C@@H] 2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4 )cnc(n5)C6CC6; Fc1cc(CNC(=O)[C@H]2CN(CCN 2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc( nc5n4)C6CC6)ccc1OC(F)(F)F; FC(F)(F)Oc1cc c(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F )(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6; c1cc( ccc1C(F)(F)F)S(=O)(=O)N2CCN(CC2C(=O)NCc3 ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6 CC6; Fc1cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O )c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6 )ccc1OC(F)(F)F |
(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide |
| 30117 |  JT2 |
3 | C13 H18 N4 S2 | InChI=1S/C13H18N4S2/c1-7( 5-14)17-10-2-8(6-18)3-11- 9(10)4-12(19-11)13(15)16/ h2-4,7,17-18H,5-6,14H2,1H 3,(H3,15,16)/t7-/m0/s1; QYPDCDACLUDSPR-ZETCQYMHSA-N |
[H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN )/N; C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N) =N; CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS; C[ CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N |
4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide |
| 30118 |  JT3 CHEMBL5500028 |
1 | C20 H11 F5 N3 O5 P S | InChI=1S/C20H11F5N3O5PS/c 21-12-13(22)15(24)19(16(2 5)14(12)23)33-9-2-1-3-10( 8(9)4-5-34(30,31)32)35-11 -6-26-18-17(11)27-7-28-20 (18)29/h1-7,26H,(H,27,28, 29)(H2,30,31,32)/b5-4+; HKNCSGKFKMZWJG-SNAWJCMRSA-N |
c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P( =O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F; O[P](O)( =O)\C=C\c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1 Sc3c[nH]c4C(=O)NC=Nc34; O[P](O)(=O)C=Cc1 c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4 C(=O)NC=Nc34; c1cc(c(c(c1)Sc2c[nH]c3c2N= CNC3=O)C=CP(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F )F |
[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid |
| 30119 |  JT4 |
2 | C20 H23 N5 O4 S | InChI=1S/C20H23N5O4S/c1-1 3(2)30(26,27)18-8-6-5-7-1 5(18)23-19-21-12-22-20(25 -19)24-16-11-14(28-3)9-10 -17(16)29-4/h5-13H,1-4H3, (H2,21,22,23,24,25); PGEVTSPIPOQOQQ-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c cc3OC)OC; COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3 [S](=O)(=O)C(C)C)n2)c1 |
~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine |
| 30120 |  JT5 CHEMBL1233772 DB08029 ZINC000053683340 |
2 | C16 H18 N2 O5 S | InChI=1S/C16H18N2O5S/c19- 11-10-18(12-16(20)17-21)2 4(22,23)15-8-6-14(7-9-15) 13-4-2-1-3-5-13/h1-9,19,2 1H,10-12H2,(H,17,20); QQDWEVONJRXVDB-UHFFFAOYSA-N |
OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccc cc2; c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO) CC(=O)NO; O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c 1ccccc1)cc2 |
N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide |
| 30121 |  JT6 CHEMBL38851 DB08030 ZINC000000022419 |
1 | C16 H14 N2 O3 | InChI=1S/C16H14N2O3/c17-1 1-12-1-3-13(4-2-12)14-5-7 -15(8-6-14)21-10-9-16(19) 18-20/h1-8,20H,9-10H2,(H, 18,19); XZWFHJUEAVOHHG-UHFFFAOYSA-N |
ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N; c1cc( ccc1C#N)c2ccc(cc2)OCCC(=O)NO; N#Cc2ccc(c 1ccc(OCCC(=O)NO)cc1)cc2 |
3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide |
| 30122 |  JT7 CHEMBL4566080 |
28 | C19 H30 B Cl N2 O5 | InChI=1S/C19H30BClN2O5/c1 -11(2)8-16(19(25)23-17(20 (26)27)9-12(3)4)22-18(24) 14-7-6-13(28-5)10-15(14)2 1/h6-7,10-12,16-17,26-27H ,8-9H2,1-5H3,(H,22,24)(H, 23,25)/t16-,17-/m0/s1; IUZAVACFOSUDSF-IRXDYDNUSA-N |
Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)= O)ccc(OC)c1; B([C@H](CC(C)C)NC(=O)[C@H]( CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O; COc1cc c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C) C)B(O)O)c(Cl)c1; COc1ccc(C(=O)N[CH](CC(C )C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1; B(C( CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl) OC)(O)O |
N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide |
| 30123 |  JT8 |
1 | C33 H48 N4 O4 | InChI=1S/C33H48N4O4/c38-3 0-25-32(40)37-29(24-27-19 -14-16-21-34-27)33(41)35- 22-15-9-7-5-3-1-2-4-6-8-1 3-20-31(39)36-28(30)23-26 -17-11-10-12-18-26/h10-12 ,14,16-19,21,28-30,38H,1- 9,13,15,20,22-25H2,(H,35, 41)(H,36,39)(H,37,40)/t28 -,29-,30-/m0/s1; XVVTWLRLITWYAF-DTXPUJKBSA-N |
c1ccc(cc1)CC2C(CC(=O)NC(C(=O)NCCCCCCCCCC CCCC(=O)N2)Cc3ccccn3)O; O[CH]1CC(=O)N[CH ](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH ]1Cc3ccccc3; c1ccc(cc1)C[C@H]2[C@H](CC(= O)N[C@H](C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3c cccn3)O; O[C@H]1CC(=O)N[C@@H](Cc2ccccn2) C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3 |
(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione |
| 30124 |  JT9 |
4 | C17 H13 Cl2 N5 O | InChI=1S/C17H13Cl2N5O/c1- 9-10(18)8-11(19)16-22-15( 23-24(9)16)7-6-14-17(25)2 1-13-5-3-2-4-12(13)20-14/ h2-5,8H,6-7H2,1H3,(H,21,2 5); BHMHFOGVMVOAOR-UHFFFAOYSA-N |
Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1C l; Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O )Cl)Cl; O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc( Cl)c(C)n2n1 |
3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one |
| 30125 |  JTA CHEMBL176599 ZINC000005545970 |
2 | C10 H6 N2 O5 | InChI=1S/C10H6N2O5/c13-9- 5-2-1-3-7(12(16)17)8(5)11 -4-6(9)10(14)15/h1-4H,(H, 11,13)(H,14,15); BMIZBCVEHSUUNO-UHFFFAOYSA-N |
c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O- ]; OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O; c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)C(=O)O |
4-hydroxy-8-nitroquinoline-3-carboxylic acid |
| 30126 |  JTB CHEMBL2148074 ZINC000095561226 |
3 | C8 H6 Cl N3 O | InChI=1S/C8H6ClN3O/c9-5-1 -2-8(13)6(3-5)7-4-10-12-1 1-7/h1-4,13H,(H,10,11,12); NBDFMTBYKCBTSW-UHFFFAOYSA-N |
Oc1ccc(Cl)cc1c2cn[nH]n2; c1cc(c(cc1Cl)c2 cn[nH]n2)O |
4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol; MMG-0358 |
| 30127 |  JTC CHEMBL5499212 |
3 | C20 H11 F5 N3 O5 P S | InChI=1S/C20H11F5N3O5PS/c 21-12-13(22)15(24)19(16(2 5)14(12)23)33-9-1-2-10(8( 5-9)3-4-34(30,31)32)35-11 -6-26-18-17(11)27-7-28-20 (18)29/h1-7,26H,(H,27,28, 29)(H2,30,31,32)/b4-3+; IMXBQYQAJSJWFZ-ONEGZZNKSA-N |
c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)/C=C/P( =O)(O)O)Sc3c[nH]c4c3N=CNC4=O; c1cc(c(cc1 Oc2c(c(c(c(c2F)F)F)F)F)C=CP(=O)(O)O)Sc3c [nH]c4c3N=CNC4=O; O[P](O)(=O)C=Cc1cc(Oc2 c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)N C=Nc34; O[P](O)(=O)/C=C/c1cc(Oc2c(F)c(F) c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34 |
[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid |
| 30128 |  JTD |
2 | C54 H105 N O9 | InChI=1S/C54H105NO9/c1-3- 5-7-9-11-13-15-17-18-19-2 0-21-22-23-24-25-26-27-29 -31-33-35-37-39-49(58)55- 46(50(59)47(57)38-36-34-3 2-30-28-16-14-12-10-8-6-4 -2)44-63-54-52(61)51(60)5 3(48(42-56)64-54)62-43-45 -40-41-45/h45-48,50-54,56 -57,59-61H,3-44H2,1-2H3,( H,55,58)/t46-,47+,48+,50- ,51+,52+,53-,54-/m0/s1; CVKVQMALSPWMOL-KGOGAPLFSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC C2CC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O )O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC 1C(C(C(C(O1)CO)OCC2CC2)O)O)C(C(CCCCCCCCC CCCCC)O)O; C2(OC(CO)C(OCC1CC1)C(C2O)O)OC C(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCC CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC CCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCC2C C2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCC CCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C @@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CC2)[C@ H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC CCC |
N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| 30129 |  JTE ZINC000026835939 |
1 | C17 H17 F O2 | InChI=1S/C17H17FO2/c1-10- 6-11(2)8-14(7-10)15-5-4-1 3(9-16(15)18)12(3)17(19)2 0/h4-9,12H,1-3H3,(H,19,20 )/t12-/m1/s1; CSCOFCJZZSLCNM-GFCCVEGCSA-N |
C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2 ; C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc( C)c2; Cc1cc(cc(c1)c2ccc(cc2F)C(C)C(=O)O) C; Cc1cc(cc(c1)c2ccc(cc2F)[C@@H](C)C(=O) O)C |
(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid |
| 30130 |  JTF CHEMBL3586689 ZINC000263620969 |
1 | C14 H19 N3 O | InChI=1S/C14H19N3O/c1-10- 9-11-5-4-6-12(13(11)16-14 (10)18)15-7-8-17(2)3/h4-6 ,9,15H,7-8H2,1-3H3,(H,16, 18); RIMSJTCQEYACPJ-UHFFFAOYSA-N |
CC1=Cc2cccc(c2NC1=O)NCCN(C)C; CN(C)CCNc1 cccc2C=C(C)C(=O)Nc12 |
8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one |
| 30131 |  JTG |
2 | C53 H103 N O9 | InChI=1S/C53H103NO9/c1-4- 7-9-11-13-15-17-19-20-21- 22-23-24-25-26-27-28-29-3 1-33-35-37-39-41-48(57)54 -45(44-62-53-51(60)50(59) 52(61-42-6-3)47(43-55)63- 53)49(58)46(56)40-38-36-3 4-32-30-18-16-14-12-10-8- 5-2/h6,45-47,49-53,55-56, 58-60H,3-5,7-44H2,1-2H3,( H,54,57)/t45-,46+,47+,49- ,50+,51+,52-,53-/m0/s1; ALFONRPZUQLTFA-BDHLTHOMSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC C=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O ; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO [CH]1O[CH](CO)[CH](OCC=C)[CH](O)[CH]1O)[ CH](O)[CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCC CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H ](CO)[C@H](OCC=C)[C@H](O)[C@H]1O)[C@H](O )[C@H](O)CCCCCCCCCCCCCC; C1(C(OC(C(C1O)O C[C@H]=C)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)N C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O; CCCCCC CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O 1)CO)OCC=C)O)O)C(C(CCCCCCCCCCCCCC)O)O |
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide |
| 30132 |  JTH CHEMBL550937 ZINC000005447539 |
4 | C10 H12 O3 | InChI=1S/C10H12O3/c1-6(2) 7-3-4-8(11)10(13)9(12)5-7 /h3-6H,1-2H3,(H2,11,12,13 ); HVGNSPLLPQWYGC-UHFFFAOYSA-N |
CC(C)C1=CC=C(O)C(=O)C(=C1)O; O=C1C(O)=CC =C(C=C1O)C(C)C; CC(C)C1=CC=C(C(=O)C(=C1) O)O |
2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one; beta-thujaplicinol |
| 30133 |  JTI |
1 | C21 H23 Cl N4 O3 | InChI=1S/C21H23ClN4O3/c1- 28-11-10-26-20-12-16(22)4 -7-19(20)25-21(26)24-13-1 7(27)14-29-18-5-2-15(3-6- 18)8-9-23/h2-7,12,17,27H, 8,10-11,13-14H2,1H3,(H,24 ,25)/t17-/m0/s1; MZCRDZUXHLAMCH-KRWDZBQOSA-N |
COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc (Cl)cc13; COCCn1c(NC[C@H](O)COc2ccc(CC#N )cc2)nc3ccc(Cl)cc13; COCCn1c2cc(ccc2nc1N C[C@@H](COc3ccc(cc3)CC#N)O)Cl; COCCn1c2c c(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl |
2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile |
| 30134 |  JTJ |
2 | C58 H107 N O9 | InChI=1S/C58H107NO9/c1-4- 6-8-10-12-14-16-18-19-20- 21-22-23-24-25-26-27-28-3 0-32-34-36-38-40-53(62)59 -50(54(63)51(61)39-37-35- 33-31-29-17-15-13-11-9-7- 5-2)47-67-58-56(65)55(64) 57(52(45-60)68-58)66-46-4 9-43-41-48(3)42-44-49/h41 -44,50-52,54-58,60-61,63- 65H,4-40,45-47H2,1-3H3,(H ,59,62)/t50-,51+,52+,54-, 55+,56+,57-,58-/m0/s1; GIVNZRSPYYODFU-NDRZXRLISA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C H]1O[CH](CO)[CH](OCc2ccc(C)cc2)[CH](O)[C H]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC; O(CC( C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCC CCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(c c2)C)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O) N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H ](O1)CO)OCc2ccc(cc2)C)O)O)[C@@H]([C@@H]( CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCC CCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H ](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O) [C@H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC CCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2c cc(cc2)C)O)O)C(C(CCCCCCCCCCCCCC)O)O |
N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide |
| 30135 |  JTK ZINC000013672463 |
2 | C15 H11 Cl2 F O2 | InChI=1S/C15H11Cl2FO2/c1- 8(15(19)20)9-2-3-13(14(18 )6-9)10-4-11(16)7-12(17)5 -10/h2-8H,1H3,(H,19,20)/t 8-/m1/s1; WFTMOACTNNIYQO-MRVPVSSYSA-N |
C[C@H](c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(= O)O; C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(Cl )cc(Cl)c2; C[CH](C(O)=O)c1ccc(c(F)c1)c2c c(Cl)cc(Cl)c2; CC(c1ccc(c(c1)F)c2cc(cc(c 2)Cl)Cl)C(=O)O |
(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid |
| 30136 |  JTL CHEMBL4580935 ZINC000000156495 |
4 | C14 H11 N3 O S | InChI=1S/C14H11N3OS/c18-1 4(17-9-11-2-1-7-19-11)10- 3-4-12-13(8-10)16-6-5-15- 12/h1-8H,9H2,(H,17,18); ZZCPENMOMKGBMP-UHFFFAOYSA-N |
O=C(NCc1sccc1)c2ccc3nccnc3c2; O=C(NCc1cc cs1)c1cc2nccnc2cc1; c1cc(sc1)CNC(=O)c2cc c3c(c2)nccn3 |
N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide |
| 30137 |  JTM CHEMBL4103817 |
2 | C57 H104 Cl N O9 | InChI=1S/C57H104ClNO9/c1- 3-5-7-9-11-13-15-17-18-19 -20-21-22-23-24-25-26-27- 29-31-33-35-37-39-52(62)5 9-49(53(63)50(61)38-36-34 -32-30-28-16-14-12-10-8-6 -4-2)46-67-57-55(65)54(64 )56(51(44-60)68-57)66-45- 47-40-42-48(58)43-41-47/h 40-43,49-51,53-57,60-61,6 3-65H,3-39,44-46H2,1-2H3, (H,59,62)/t49-,50+,51+,53 -,54+,55+,56-,57-/m0/s1; CFQJQRHBXFESJN-VSVWWTSQSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C (C(C(O1)CO)OCc2ccc(cc2)Cl)O)O)C(C(CCCCCC CCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC (=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]( [C@H](O1)CO)OCc2ccc(cc2)Cl)O)O)[C@@H]([C @@H](CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCC CCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH ](OCc2ccc(Cl)cc2)[CH](O)[CH]1O)[CH](O)[C H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC CCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@ H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H]( O)[C@H](O)CCCCCCCCCCCCCC; C2(OC(CO)C(OCc 1ccc(Cl)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCC CC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| 30138 |  JTN CHEMBL5438441 |
4 | C16 H11 Cl2 F O2 | InChI=1S/C16H11Cl2FO2/c17 -11-5-9(6-12(18)8-11)13-2 -1-10(7-14(13)19)16(3-4-1 6)15(20)21/h1-2,5-8H,3-4H 2,(H,20,21); DFJGLZRYGZSQOR-UHFFFAOYSA-N |
c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl) Cl; OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc (Cl)c3 |
1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid |
| 30139 |  JTO CHEMBL5499996 |
9 | C13 H12 N3 O5 P S | InChI=1S/C13H12N3O5PS/c17 -13-12-11(15-6-16-13)10(5 -14-12)23-9-4-2-1-3-8(9)2 1-7-22(18,19)20/h1-6,14H, 7H2,(H,15,16,17)(H2,18,19 ,20); VOAJLIGXNWIOPN-UHFFFAOYSA-N |
c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC 3=O; O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O )NC=Nc23 |
[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid |
| 30140 |  JTP CHEMBL216647 DB08031 ZINC000016051938 |
2 | C27 H30 N2 O4 | InChI=1S/C27H30N2O4/c1-27 (2,26(31)32)28-25(30)18-1 2-13-19-21(16-18)29-14-15 -33-22-11-7-6-10-20(22)24 (29)23(19)17-8-4-3-5-9-17 /h6-7,10-13,16-17H,3-5,8- 9,14-15H2,1-2H3,(H,28,30) (H,31,32); LNQWELVSNCYKDU-UHFFFAOYSA-N |
CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CC CCC4)-c5ccccc5OCC3; CC(C)(NC(=O)c1ccc2c( c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O; O=C (O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4C CCCC4)cc5)(C)C |
N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE; 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID |
| 30141 |  JTQ |
2 | C13 H10 Cl2 N4 | InChI=1S/C13H10Cl2N4/c1-1 9-5-9(8-4-17-6-18-13(8)16 )7-2-3-10(14)11(15)12(7)1 9/h2-6H,1H3,(H2,16,17,18); QPVJIMUMKNWEER-UHFFFAOYSA-N |
Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N; Cn1cc (c2c1c(c(cc2)Cl)Cl)c3cncnc3N |
5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine |
| 30142 |  JTR |
2 | C19 H21 N5 O3 S | InChI=1S/C19H21N5O3S/c1-1 3(2)28(25,26)17-11-7-5-9- 15(17)23-19-21-12-20-18(2 4-19)22-14-8-4-6-10-16(14 )27-3/h4-13H,1-3H3,(H2,20 ,21,22,23,24); RASVMLMJDOZGLG-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cccc c3OC; COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O) (=O)C(C)C)n2 |
~{N}2-(2-methoxyphenyl)-~{N}4-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine |
| 30143 |  JTS ZINC000082270201 |
1 | C15 H12 N2 O S | InChI=1S/C15H12N2OS/c1-10 -14(19-9-16-10)15(18)17-1 3-7-6-11-4-2-3-5-12(11)8- 13/h2-9H,1H3,(H,17,18); UZLLQPJAEOJDCI-UHFFFAOYSA-N |
Cc1c(scn1)C(=O)Nc2ccc3ccccc3c2; O=C(Nc2c c1ccccc1cc2)c3scnc3C; Cc1ncsc1C(=O)Nc2cc c3ccccc3c2 |
4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
| 30144 |  JTT ZINC000014429132 |
1 | C16 H14 N2 O S | InChI=1S/C16H14N2OS/c1-10 -15(20-11(2)17-10)16(19)1 8-14-8-7-12-5-3-4-6-13(12 )9-14/h3-9H,1-2H3,(H,18,1 9); CXTLAWSTWSPWGT-UHFFFAOYSA-N |
O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3; Cc1c(sc (n1)C)C(=O)Nc2ccc3ccccc3c2; Cc1sc(C(=O)N c2ccc3ccccc3c2)c(C)n1 |
2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
| 30145 |  JTU ZINC000002735561 |
1 | C21 H20 Br N O2 | InChI=1S/C21H20BrNO2/c1-4 -12(2)14-5-7-15(8-6-14)20 -13(3)19(21(24)25)17-11-1 6(22)9-10-18(17)23-20/h5- 12H,4H2,1-3H3,(H,24,25)/t 12-/m1/s1; YMJMVVCOCCXSSD-GFCCVEGCSA-N |
CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)B r)C(=O)O)C; CC[CH](C)c1ccc(cc1)c2nc3ccc( Br)cc3c(C(O)=O)c2C; CCC(C)c1ccc(cc1)c2c( c(c3cc(ccc3n2)Br)C(=O)O)C; CC[C@@H](C)c1 ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C; O=C (O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC |
6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid |
| 30146 |  JTV |
4 | C57 H105 N O9 | InChI=1S/C57H105NO9/c1-3- 5-7-9-11-13-15-17-18-19-2 0-21-22-23-24-25-26-27-29 -31-33-35-40-44-52(61)58- 49(53(62)50(60)43-39-34-3 2-30-28-16-14-12-10-8-6-4 -2)47-66-57-55(64)54(63)5 6(51(45-59)67-57)65-46-48 -41-37-36-38-42-48/h36-38 ,41-42,49-51,53-57,59-60, 62-64H,3-35,39-40,43-47H2 ,1-2H3,(H,58,61)/t49-,50+ ,51+,53-,54+,55+,56-,57-/ m0/s1; XDALVMZANJGPPV-VSVWWTSQSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO [C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O )[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O Cc2ccccc2)O)O)[C@@H]([C@@H](CCCCCCCCCCCC CC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC (COC1C(C(C(C(O1)CO)OCc2ccccc2)O)O)C(C(CC CCCCCCCCCCCC)O)O; C1(OC(C(C(C1OCc2ccccc2 )O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CC CCCCCCCCCCCCCCCCCCCCCCC)CO; CCCCCCCCCCCC CCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO) [CH](OCc2ccccc2)[CH](O)[CH]1O)[CH](O)[CH ](O)CCCCCCCCCCCCCC |
N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide |
| 30147 |  JTW CHEMBL4443095 |
3 | C15 H15 Cl N2 O6 S2 | InChI=1S/C15H15ClN2O6S2/c 16-12-9-13(25(21,22)10-4- 2-1-3-5-10)11(15(20)18-6- 7-19)8-14(12)26(17,23)24/ h1-5,8-9,19H,6-7H2,(H,18, 20)(H2,17,23,24); KLUHDZWPAPUVIW-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S (=O)(=O)N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCO )c(cc1Cl)[S](=O)(=O)c2ccccc2 |
4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide |
| 30148 |  JTX |
4 | C16 H19 F3 N8 | InChI=1S/C16H19F3N8/c1-10 -20-9-11(16(17,18)19)14-2 1-12(23-27(10)14)5-6-13-2 2-15(24-25(13)2)26-7-3-4- 8-26/h9H,3-8H2,1-2H3; QFPMZHXWGQCPET-UHFFFAOYSA-N |
Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F )(F)F; FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc( nn1C)N1CCCC1; Cn1nc(nc1CCc2nn3c(C)ncc(c3 n2)C(F)(F)F)N4CCCC4 |
(4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| 30149 |  JTY |
2 | C10 H8 N2 O4 S2 | InChI=1S/C10H8N2O4S2/c13- 10(14)8-9(17-6-11-8)12-18 (15,16)7-4-2-1-3-5-7/h1-6 ,12H,(H,13,14); XOXXLROXAKZQOM-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O; OC( =O)c1ncsc1N[S](=O)(=O)c2ccccc2 |
5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid |
| 30150 |  JTZ CHEMBL1160734 ZINC000000086599 |
5 | C15 H23 N O2 | InChI=1S/C15H23NO2/c1-4-7 -13-8-5-6-9-15(13)18-11-1 4(17)10-16-12(2)3/h4-6,8- 9,12,14,16-17H,1,7,10-11H 2,2-3H3/t14-/m0/s1; PAZJSJFMUHDSTF-AWEZNQCLSA-N |
O(c1ccccc1C\C=C)CC(O)CNC(C)C; CC(C)NCC(C Oc1ccccc1CC=C)O; CC(C)NC[C@@H](COc1ccccc 1CC=C)O; CC(C)NC[C@H](O)COc1ccccc1CC=C; CC(C)NC[CH](O)COc1ccccc1CC=C |
(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol |
| 30151 |  JU0 CHEMBL5182222 |
1 | C19 H16 Br F3 N4 O4 S | InChI=1S/C19H16BrF3N4O4S/ c20-9-3-10(5-24-4-9)32-19 -18(30)16(17(29)14(7-28)3 1-19)27-6-13(25-26-27)8-1 -11(21)15(23)12(22)2-8/h1 -6,14,16-19,28-30H,7H2/t1 4-,16+,17+,18-,19-/m1/s1; FNCLKJPMEFPXOR-QFACEVIFSA-N |
OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@ H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; c 1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)Sc 4cc(cnc4)Br)CO)O; c1c(cc(c(c1F)F)F)c2cn( nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)S c4cc(cnc4)Br)CO)O; OC[CH]1O[CH](Sc2cncc( Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F )c(F)c(F)c4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol; 5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside |
| 30152 |  JU1 |
2 | C61 H113 N O9 | InChI=1S/C61H113NO9/c1-6- 8-10-12-14-16-18-20-21-22 -23-24-25-26-27-28-29-30- 32-34-36-38-40-42-55(65)6 2-52(56(66)53(64)41-39-37 -35-33-31-19-17-15-13-11- 9-7-2)49-70-60-58(68)57(6 7)59(54(47-63)71-60)69-48 -50-43-45-51(46-44-50)61( 3,4)5/h43-46,52-54,56-60, 63-64,66-68H,6-42,47-49H2 ,1-5H3,(H,62,65)/t52-,53+ ,54+,56-,57+,58+,59-,60-/ m0/s1; SSSKPQWRYUMYKD-XRRYKDCJSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO [C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C )C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC CCCCCCCCC; C2(OC(CO)C(OCc1ccc(C(C)(C)C)c c1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC (=O)CCCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCC CCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH]( CO)[CH](OCc2ccc(cc2)C(C)(C)C)[CH](O)[CH] 1O)[CH](O)[CH](O)CCCCCCCCCCCCCC; CCCCCCC CCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1 )CO)OCc2ccc(cc2)C(C)(C)C)O)O)C(C(CCCCCCC CCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC( =O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([ C@H](O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)[C@@ H]([C@@H](CCCCCCCCCCCCCC)O)O |
N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| 30153 |  JU2 CHEMBL567352 |
4 | C7 H4 Br N5 O | InChI=1S/C7H4BrN5O/c8-4-2 (1-9)3-5(11-4)12-7(10)13- 6(3)14/h(H4,10,11,12,13,1 4); ZIMIZZXLWCGECW-UHFFFAOYSA-N |
C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N; N#Cc1c( Br)nc2N=C(NC(=O)c12)N; NC1=Nc2[nH]c(Br)c (C#N)c2C(=O)N1 |
2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 30154 |  JU3 CHEMBL4061300 ZINC000005158963 |
2 | C20 H18 O6 | InChI=1S/C20H18O6/c1-10(2 )3-4-13-15(22)6-5-12(19(1 3)24)14-9-26-17-8-11(21)7 -16(23)18(17)20(14)25/h3, 5-9,21-24H,4H2,1-2H3; KCUZCRLRQVRBBV-UHFFFAOYSA-N |
CC(=CCc1c(ccc(c1O)C2=COc3cc(cc(c3C2=O)O) O)O)C; CC(C)=CCc1c(O)ccc(c1O)C2=COc3cc(O )cc(O)c3C2=O |
3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one; Licoisoflavone A |
| 30155 |  JU4 |
2 | C57 H103 Cl2 N O9 | InChI=1S/C57H103Cl2NO9/c1 -3-5-7-9-11-13-15-17-18-1 9-20-21-22-23-24-25-26-27 -29-31-33-35-37-39-52(63) 60-49(53(64)50(62)38-36-3 4-32-30-28-16-14-12-10-8- 6-4-2)45-68-57-55(66)54(6 5)56(51(43-61)69-57)67-44 -46-40-41-47(58)48(59)42- 46/h40-42,49-51,53-57,61- 62,64-66H,3-39,43-45H2,1- 2H3,(H,60,63)/t49-,50+,51 +,53-,54+,55+,56-,57-/m0/ s1; FTJOYTBQNUIIIT-VSVWWTSQSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C (C(C(O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)C(C(CC CCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCC CCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C @H]([C@H](O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)[ C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; C2(OCc1 cc(Cl)c(Cl)cc1)C(OC(C(C2O)O)OCC(C(C(CCCC CCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCC CCCCCC)CO; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O )N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)c (Cl)c2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCC CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O )N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc (Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H ](O)CCCCCCCCCCCCCC |
N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| 30156 |  JU5 |
1 | C38 H45 N5 O3 S | InChI=1S/C38H45N5O3S/c1-5 -42(6-2)33-16-15-30-21-34 (38(45)46-35(30)22-33)36- 39-32(26-47-36)25-41-17-9 -10-27(23-41)24-43(19-18- 40(3)4)37(44)31-14-13-28- 11-7-8-12-29(28)20-31/h7- 8,11-16,20-22,26-27H,5-6, 9-10,17-19,23-25H2,1-4H3/ t27-/m0/s1; GQWCXNBMVVVKQB-MHZLTWQESA-N |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)C N4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccc cc6c5; CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc (CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccc cc6c5)n3; CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3 scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5cc c6ccccc6c5)n3; CCN(CC)c1ccc2c(c1)OC(=O)C (=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O )c5ccc6ccccc6c5 |
~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide |
| 30157 |  JU6 CHEMBL3691891 |
1 | C24 H26 F N7 O | InChI=1S/C24H26FN7O/c1-15 -24(28-19-5-3-2-4-18(19)2 6-15)20-12-22-29-21(31-9- 6-16(25)14-31)13-23(32(22 )30-20)27-17-7-10-33-11-8 -17/h2-5,12-13,16-17,27H, 6-11,14H2,1H3; WJHNQPZRFNFKBI-UHFFFAOYSA-N |
Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOC C5)N6CCC(C6)F; Cc1c(nc2ccccc2n1)c3cc4nc( cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F; Cc1nc2 ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[ CH](F)C6; Cc1nc2ccccc2nc1c3cc4nc(cc(NC5C COCC5)n4n3)N6CC[C@@H](F)C6; FC1CCN(C1)c1 cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C |
(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine |
| 30158 |  JU7 |
0 | C18 H34 O6 | InChI=1S/C18H34O6/c19-12- 14-15(20)16(21)17(22)18(2 4-14)23-11-7-2-1-4-8-13-9 -5-3-6-10-13/h13-22H,1-12 H2/t14-,15-,16+,17-,18-/m 1/s1; IKXDBGTYPHAFNV-UYTYNIKBSA-N |
OC[CH]1O[CH](OCCCCCCC2CCCCC2)[CH](O)[CH] (O)[CH]1O; C1CCC(CC1)CCCCCCO[C@H]2[C@@H] ([C@H]([C@@H]([C@H](O2)CO)O)O)O; C1CCC(C C1)CCCCCCOC2C(C(C(C(O2)CO)O)O)O; OC[C@H] 1O[C@@H](OCCCCCCC2CCCCC2)[C@H](O)[C@@H]( O)[C@@H]1O; C1(C(C(C(OC1OCCCCCCC2CCCCC2) CO)O)O)O |
6-cyclohexylhexyl beta-D-glucopyranoside |
| 30159 |  JU8 |
1 | C13 H12 N4 | InChI=1S/C13H12N4/c1-17-7 -11(9-4-2-3-5-12(9)17)10- 6-15-8-16-13(10)14/h2-8H, 1H3,(H2,14,15,16); IQUSYKXSEAUSFE-UHFFFAOYSA-N |
Cn1cc(c2c1cccc2)c3cncnc3N; Cn1cc(c2cncnc 2N)c3ccccc13 |
5-(1-methylindol-3-yl)pyrimidin-4-amine |
| 30160 |  JU9 CHEMBL5499224 |
3 | C15 H14 N3 O5 P S | InChI=1S/C15H14N3O5PS/c1- 23-10-3-2-9(4-5-24(20,21) 22)11(6-10)25-12-7-16-14- 13(12)17-8-18-15(14)19/h2 -8,16H,1H3,(H,17,18,19)(H 2,20,21,22)/b5-4+; KJWNOOLCCNIVMI-SNAWJCMRSA-N |
COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(= O)(O)O; COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3= O)/C=C/P(=O)(O)O; COc1ccc(C=C[P](O)(O)=O )c(Sc2c[nH]c3C(=O)NC=Nc23)c1; COc1ccc(/C =C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23) c1 |
[(~{E})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid |
| 30161 |  JUA |
2 | C26 H36 N8 O5 S | InChI=1S/C26H36N8O5S/c1-3 8-18-11-12-22(39-2)21(16- 18)33-26-31-17-30-25(34-2 6)32-20-9-3-4-10-23(20)40 (36,37)15-7-14-29-24(35)1 9(28)8-5-6-13-27/h3-4,9-1 2,16-17,19H,5-8,13-15,27- 28H2,1-2H3,(H,29,35)(H2,3 0,31,32,33,34)/t19-/m0/s1; DFDOZFPFRRTBOJ-IBGZPJMESA-N |
COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(= O)CCCNC(=O)[C@H](CCCCN)N)OC; COc1ccc(OC) c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[ CH](N)CCCCN)n2)c1; COc1ccc(c(c1)Nc2ncnc( n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)C(CCCCN)N) OC; COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O )(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1 |
(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide |
| 30162 |  JUB |
1 | C35 H42 N7 O5 S | InChI=1S/C35H40N7O5S/c43- 42(44)33-15-14-32(34-35(3 3)37-47-36-34)40-20-17-38 (18-21-40)19-22-41(48(45, 46)31-13-12-29-10-4-5-11- 30(29)23-31)26-28-9-6-16- 39(25-28)24-27-7-2-1-3-8- 27/h1-5,7-8,10-15,23,28H, 6,9,16-22,24-26H2,(H,43,4 4)/q+1/p+2/t28-/m0/s1; QBNBLJUWYPBAGF-NDEPHWFRSA-P |
O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3 CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6c cccc6c5)c7nonc17; c1ccc(cc1)C[NH+]2CCCC( C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+ ](=O)O)S(=O)(=O)c6ccc7ccccc7c6; O[N+](=O )c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+]( C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c 7nonc17; c1ccc(cc1)C[NH+]2CCC[C@@H](C2)C N(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O )O)S(=O)(=O)c6ccc7ccccc7c6 |
[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium |
| 30163 |  JUC CHEMBL3546360 |
4 | C25 H28 F N7 O | InChI=1S/C25H28FN7O/c1-16 -25(28-20-6-4-3-5-19(20)2 7-16)21-13-23-29-22(32-10 -7-17(26)15-32)14-24(33(2 3)30-21)31(2)18-8-11-34-1 2-9-18/h3-6,13-14,17-18H, 7-12,15H2,1-2H3; XJHYZPHNGDXRJW-UHFFFAOYSA-N |
Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5C COCC5)N6CC[C@H](C6)F; CN(C1CCOCC1)c2cc(n c3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6; CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5 nc4C)N6CC[C@@H](F)C6; Cc1c(nc2ccccc2n1)c 3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F; CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC (F)C1)C1CCOCC1 |
(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine |
| 30164 |  JUD |
4 | C58 H104 F3 N O9 | InChI=1S/C58H104F3NO9/c1- 3-5-7-9-11-13-15-17-18-19 -20-21-22-23-24-25-26-27- 29-31-33-35-37-39-52(65)6 2-49(53(66)50(64)38-36-34 -32-30-28-16-14-12-10-8-6 -4-2)46-70-57-55(68)54(67 )56(51(44-63)71-57)69-45- 47-40-42-48(43-41-47)58(5 9,60)61/h40-43,49-51,53-5 7,63-64,66-68H,3-39,44-46 H2,1-2H3,(H,62,65)/t49-,5 0+,51+,53-,54+,55+,56-,57 -/m0/s1; HWUZATREPHXBRD-VSVWWTSQSA-N |
C1(OC(C(C(C1O)O)OCc2ccc(cc2)C(F)(F)F)CO) OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCC CCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC CCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(c c2)C(F)(F)F)O)O)C(C(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC c2ccc(cc2)C(F)(F)F)O)O)[C@@H]([C@@H](CCC CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC CCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2cc c(cc2)C(F)(F)F)[CH](O)[CH]1O)[CH](O)[CH] (O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCC CCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H] (OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C @H](O)[C@H](O)CCCCCCCCCCCCCC |
N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide |
| 30165 |  JUE |
1 | C24 H25 N3 O4 | InChI=1S/C24H25N3O4/c1-15 (2)16-4-9-19(10-5-16)26-2 4(30)22(17-6-11-20(31-3)1 2-7-17)27-23(29)18-8-13-2 1(28)25-14-18/h4-12,14-15 ,22H,13H2,1-3H3,(H,26,30) (H,27,29)/t22-/m1/s1; YAYNXABYSCGEEK-JOCHJYFZSA-N |
CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(= O)C3=CCC(=O)N=C3; COc1ccc(cc1)[CH](NC(=O )C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C; C Oc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C (=O)Nc3ccc(cc3)C(C)C; CC(C)c1ccc(cc1)NC( =O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N =C3 |
~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide |
| 30166 |  JUF CHEMBL2130539 |
2 | C14 H16 N2 O2 S | InChI=1S/C14H16N2O2S/c1-1 8-8-7-16-14(17)11-9-12(19 -13(11)15)10-5-3-2-4-6-10 /h2-6,9H,7-8,15H2,1H3,(H, 16,17); QOTMPSXFERGPKP-UHFFFAOYSA-N |
COCCNC(=O)c1cc(sc1N)c2ccccc2 | 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide |
| 30167 |  JUG CHEMBL43612 ZINC000000526257 |
11 | C10 H6 O3 | InChI=1S/C10H6O3/c11-7-4- 5-9(13)10-6(7)2-1-3-8(10) 12/h1-5,12H; KQPYUDDGWXQXHS-UHFFFAOYSA-N |
Oc1cccc2C(=O)C=CC(=O)c12; O=C2c1c(c(O)cc c1)C(=O)C=C2; c1cc2c(c(c1)O)C(=O)C=CC2=O |
5-hydroxynaphthalene-1,4-dione; Juglone |
| 30168 |  JUH |
1 | C27 H24 F6 N2 O5 S | InChI=1S/C27H24F6N2O5S/c1 -2-41(39,40)21-14-8-18(9- 15-21)23(35-22(36)16-17-6 -4-3-5-7-17)24(37)34-20-1 2-10-19(11-13-20)25(38,26 (28,29)30)27(31,32)33/h3- 15,23,38H,2,16H2,1H3,(H,3 4,37)(H,35,36)/t23-/m1/s1; YNDQSYNAWXKDSD-HSZRJFAPSA-N |
CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccc cc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F )F; CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(c c2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3ccccc 3; CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc c(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3cc ccc3; CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(= O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F) F)C(F)(F)F |
(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide |
| 30169 |  JUJ CHEMBL4448176 |
5 | C18 H16 Cl2 N4 O2 | InChI=1S/C18H16Cl2N4O2/c1 9-12-5-10(9-1-2-14(21)22- 6-9)16-11-7-24(15(26)8-25 )4-3-13(11)23-18(16)17(12 )20/h1-2,5-6,23,25H,3-4,7 -8H2,(H2,21,22); VVUOUIPXYFIWLE-UHFFFAOYSA-N |
Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c 23)C(=O)CO; c1cc(ncc1c2cc(c(c3c2c4c([nH] 3)CCN(C4)C(=O)CO)Cl)Cl)N; C4N(C(CO)=O)Cc 1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4 |
1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one |
| 30170 |  JUK |
1 | C22 H22 N5 O4 | InChI=1S/C22H21N5O4/c23-1 9-16(21(28)24-12-14-5-3-9 -30-14)11-17-20(27(19)13- 15-6-4-10-31-15)25-18-7-1 -2-8-26(18)22(17)29/h1-2, 4,6-8,10-11,14,23H,3,5,9, 12-13H2,(H,24,28)/p+1/t14 -/m0/s1; KUXUMXOWEWRGNF-AWEZNQCLSA-O |
c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O )C(=O)NCC5CCCO5)N; Nc1c(cc2C(=O)N3C=CC=C C3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5; C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+] (Cc3ccco3)c4N)=O; c1cc(oc1)C[n+]2c(c(cc3 c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N ; Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occ c4)C(=O)NC[CH]5CCCO5 |
2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium |
| 30171 |  JUL |
2 | C20 H23 N5 O3 | InChI=1S/C20H23N5O3/c1-27 -13-5-6-17-16(11-13)21-18 (26)12-25(17)19-14-3-2-4- 15(14)22-20(23-19)24-7-9- 28-10-8-24/h5-6,11H,2-4,7 -10,12H2,1H3,(H,21,26); YWUHOQHUHVSXGB-UHFFFAOYSA-N |
COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N5CCOC C5)CCC4; COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4C CCc34)N5CCOCC5; COc1cc2NC(=O)CN(c3nc(nc4 CCCc34)N3CCOCC3)c2cc1 |
7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one |
| 30172 |  JUM CHEMBL5081956 |
1 | C16 H14 Cl2 N4 O2 | InChI=1S/C16H14Cl2N4O2/c1 7-11-3-9(8-4-19-20-5-8)14 -10-6-22(13(24)7-23)2-1-1 2(10)21-16(14)15(11)18/h3 -5,21,23H,1-2,6-7H2,(H,19 ,20); UUDFSTGSYHGEEV-UHFFFAOYSA-N |
c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO )c4c[nH]nc4; OCC(=O)N1CCc2[nH]c3c(Cl)c(C l)cc(c4c[nH]nc4)c3c2C1; C1c2c(CCN1C(CO)= O)nc3c2c(cc(c3Cl)Cl)c4cnnc4 |
1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one |
| 30173 |  JUN CHEMBL4562895 |
1 | C21 H20 F6 N2 O5 S | InChI=1S/C21H20F6N2O5S/c1 -3-35(33,34)16-10-4-13(5- 11-16)17(28-12(2)30)18(31 )29-15-8-6-14(7-9-15)19(3 2,20(22,23)24)21(25,26)27 /h4-11,17,32H,3H2,1-2H3,( H,28,30)(H,29,31)/t17-/m1 /s1; HJJYGXDBXQAVQG-QGZVFWFLSA-N |
CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O )Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F; CCS( =O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F )(F)F)(C(F)(F)F)O)NC(=O)C; CCS(=O)(=O)c1 ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F )(C(F)(F)F)O)NC(=O)C; CC[S](=O)(=O)c1ccc (cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O) (C(F)(F)F)C(F)(F)F |
(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide |
| 30174 |  JUO CHEMBL3318491 ZINC000222799977 |
4 | C11 H12 N6 S | InChI=1S/C11H12N6S/c12-5- 7-6-14-9-8(7)10(16-11(13) 15-9)17-1-3-18-4-2-17/h6H ,1-4H2,(H3,13,14,15,16); GKYUKOOTBHIFIT-UHFFFAOYSA-N |
c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N; Nc1n c2[nH]cc(C#N)c2c(n1)N3CCSCC3; N#Cc2c1c(n c(nc1nc2)N)N3CCSCC3 |
2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 30175 |  JUP CHEMBL2042136 ZINC000084655195 |
1 | C28 H27 F3 N4 O2 S | InChI=1S/C28H27F3N4O2S/c1 -16(20-6-4-5-7-23(20)28(2 9,30)31)37-24-12-18(8-9-2 1(24)27(33)36)22-11-19(13 -34-26(22)32)25-10-17(15- 38-25)14-35(2)3/h4-13,15- 16H,14H2,1-3H3,(H2,32,34) (H2,33,36)/t16-/m1/s1; DNZGEPPZYMAFLN-MRXNPFEDSA-N |
FC(F)(F)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)c4c c(c3scc(c3)CN(C)C)cnc4N)C; CC(c1ccccc1C( F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc( cs4)CN(C)C; C[CH](Oc1cc(ccc1C(N)=O)c2cc( cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F; C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N )c3cc(cnc3N)c4cc(cs4)CN(C)C; C[C@@H](Oc1 cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3 )c4ccccc4C(F)(F)F |
4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE |
| 30176 |  JUQ CHEMBL4525972 |
14 | C24 H23 N3 O4 | InChI=1S/C24H23N3O4/c1-31 -23-20(12-25-22(26-23)21( 28)17-11-18(17)24(29)30)2 7(13-14-9-10-14)19-8-4-6- 15-5-2-3-7-16(15)19/h2-8, 12,14,17-18H,9-11,13H2,1H 3,(H,29,30)/t17-,18-/m0/s 1; QYPOYXFLLPVCEL-ROUUACIJSA-N |
COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O) [CH]5C[CH]5C(O)=O; COc1c(cnc(n1)C(=O)C2C C2C(=O)O)N(CC3CC3)c4cccc5c4cccc5; COc1c( cnc(n1)C(=O)[C@H]2C[C@@H]2C(=O)O)N(CC3CC 3)c4cccc5c4cccc5; COc1nc(ncc1N(CC2CC2)c3 cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O |
(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid |
| 30177 |  JUR |
2 | C20 H23 N5 O | InChI=1S/C20H23N5O/c21-20 (26)19-14-17-13-16(15-3-5 -22-6-4-15)1-2-18(17)25(1 9)12-11-24-9-7-23-8-10-24 /h1-6,13-14,23H,7-12H2,(H 2,21,26); LCACVVKEXNYQMY-UHFFFAOYSA-N |
c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O) N; NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccnc c4 |
1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide |
| 30178 |  JUS CHEMBL3360252 ZINC000095921221 |
9 | C19 H21 N O2 | InChI=1S/C19H21NO2/c1-2-3 -4-5-8-15-11-12-19(17(21) 13-15)22-18-10-7-6-9-16(1 8)14-20/h6-7,9-13,21H,2-5 ,8H2,1H3; RPZKERMNVCALKE-UHFFFAOYSA-N |
CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1; CCCCCCc 1ccc(c(c1)O)Oc2ccccc2C#N; N#Cc2c(Oc1ccc( cc1O)CCCCCC)cccc2 |
2-(2-CYANOPHENOXY)-5-HEXYLPHENOL |
| 30179 |  JUT ZINC000000092387 |
8 | C9 H6 F2 N2 S | InChI=1S/C9H6F2N2S/c10-6- 2-1-5(3-7(6)11)8-4-14-9(1 2)13-8/h1-4H,(H2,12,13); NDCSJUJQMRFHEX-UHFFFAOYSA-N |
Nc1scc(n1)c2ccc(F)c(F)c2; c1cc(c(cc1c2cs c(n2)N)F)F |
4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine |
| 30180 |  JUU |
0 | C18 H22 N2 O3 | InChI=1S/C18H22N2O3/c19-1 6(11-14-7-3-1-4-8-14)17(2 1)13-20(18(22)23)12-15-9- 5-2-6-10-15/h1-10,16-17,2 1H,11-13,19H2,(H,22,23)/t 16-,17+/m0/s1; KDVNXIPFNGHIOW-DLBZAZTESA-N |
c1ccc(cc1)CC(C(CN(Cc2ccccc2)C(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@@H](CN(Cc2ccccc2)C( =O)O)O)N; N[CH](Cc1ccccc1)[CH](O)CN(Cc2c cccc2)C(O)=O; N[C@@H](Cc1ccccc1)[C@H](O) CN(Cc2ccccc2)C(O)=O |
[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid |
| 30181 |  JUV ZINC000013526436 |
1 | C18 H16 O6 | InChI=1S/C18H16O6/c19-14- 6-1-12(2-7-14)5-10-17(21) 24-16(18(22)23)11-13-3-8- 15(20)9-4-13/h1-10,16,19- 20H,11H2,(H,22,23)/b10-5+ /t16-/m1/s1; LVPGCTXCBGXZHO-ZWIJEDICSA-N |
OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2c cc(O)cc2; OC(=O)[CH](Cc1ccc(O)cc1)OC(=O) C=Cc2ccc(O)cc2; c1cc(ccc1CC(C(=O)O)OC(=O )C=Cc2ccc(cc2)O)O; c1cc(ccc1C[C@H](C(=O) O)OC(=O)/C=C/c2ccc(cc2)O)O; c2cc([C@H]=[ C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O |
(2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid; 4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate |
| 30182 |  JUW ZINC000071531628 |
2 | C13 H12 N4 | InChI=1S/C13H12N4/c1-17-8 -10(9-4-2-3-5-12(9)17)11- 6-7-15-13(14)16-11/h2-8H, 1H3,(H2,14,15,16); IEYXYKBZJHPKGV-UHFFFAOYSA-N |
Cn1cc(c2ccnc(N)n2)c3ccccc13; Cn1cc(c2c1c ccc2)c3ccnc(n3)N |
4-(1-methylindol-3-yl)pyrimidin-2-amine |
| 30183 |  JUX CHEMBL2048855 ZINC000084669832 |
2 | C19 H18 N4 O S2 | InChI=1S/C19H18N4OS2/c1-1 3-11-26-19(20-13)23(15-7- 8-15)18(24)12-25-17-10-9- 16(21-22-17)14-5-3-2-4-6- 14/h2-6,9-11,15H,7-8,12H2 ,1H3; DPONSKCACOZTGN-UHFFFAOYSA-N |
Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccc cc4; O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1 nc(C)cs1 |
N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide |
| 30184 |  JUY |
2 | C25 H25 N5 O4 S | InChI=1S/C25H25N5O4S/c31- 21(10-4-1-7-17-12-11-16-6 -5-14-27-22(16)28-17)26-1 5-13-19(25(33)34)29-23(32 )24-30-18-8-2-3-9-20(18)3 5-24/h2-3,5-6,8-9,11-12,1 4,19H,1,4,7,10,13,15H2,(H ,26,31)(H,29,32)(H,33,34) /t19-/m0/s1; WHGYZWMTBKTNLT-IBGZPJMESA-N |
c1ccc2c(c1)nc(s2)C(=O)NC(CCNC(=O)CCCCc3c cc4cccnc4n3)C(=O)O; OC(=O)[C@H](CCNC(=O) CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3; C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O )CCCc3ccc4c(n3)nccc4; c1ccc2c(c1)nc(s2)C (=O)N[C@@H](CCNC(=O)CCCCc3ccc4cccnc4n3)C (=O)O; OC(=O)[CH](CCNC(=O)CCCCc1ccc2cccn c2n1)NC(=O)c3sc4ccccc4n3 |
(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid |
| 30185 |  JUZ CHEMBL4451136 |
1 | C26 H32 N4 O4 S | InChI=1S/C26H32N4O4S/c1-3 5-24-7-3-2-5-17(24)21-6-4 -10-30(21)25(32)14-28-26( 33)27-13-16-8-9-19-18(11- 16)23-12-20(29-19)22(31)1 5-34-23/h2-3,5,7-9,11,20- 23,29,31H,4,6,10,12-15H2, 1H3,(H2,27,28,33)/t20-,21 +,22+,23-/m0/s1; BICVGZIZTMOLHN-AFXVXQJMSA-N |
CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c 3)C5CC(N4)C(CO5)O; CSc1ccccc1[C@H]2CCCN2 C(=O)CNC(=O)NCc3ccc4N[C@H]5C[C@H](OC[C@H ]5O)c4c3; CSc1ccccc1[C@H]2CCCN2C(=O)CNC( =O)NCc3ccc4c(c3)[C@@H]5C[C@H](N4)[C@@H]( CO5)O; CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)N Cc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3 |
1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea |
| 30186 |  JV0 CHEMBL1277380 ZINC000064437103 |
6 | C25 H30 N2 S2 | InChI=1S/C25H30N2S2/c1-4- 20-5-9-23(10-6-20)27-19(2 )22(18-26-13-15-29-16-14- 26)17-25(27)21-7-11-24(28 -3)12-8-21/h5-12,17H,4,13 -16,18H2,1-3H3; NFXQXSBKNGTIEG-UHFFFAOYSA-N |
CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(S C)cc4; S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC )C)CN4CCSCC4)C; CCc1ccc(cc1)n2c(c(cc2c3c cc(cc3)SC)CN4CCSCC4)C |
4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine |
| 30187 |  JV1 CHEMBL455469 ZINC000004276689 |
0 | C16 H11 N O5 | InChI=1S/C16H11NO5/c18-14 (12-2-1-3-13(9-12)17(19)2 0)6-4-11-5-7-15-16(8-11)2 2-10-21-15/h1-9H,10H2/b6- 4+; MALGARLLWBWYQV-GQCTYLIASA-N |
c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3 c(c2)OCO3; [O-][N+](=O)c1cccc(c1)C(=O)\C =C\c2ccc3OCOc3c2; c1cc(cc(c1)[N+](=O)[O- ])C(=O)C=Cc2ccc3c(c2)OCO3; [O-][N+](=O)c 1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2 |
(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
| 30188 |  JV2 CHEMBL4470490 |
1 | C26 H32 N4 O4 S | InChI=1S/C26H32N4O4S/c1-3 5-24-7-3-2-5-17(24)21-6-4 -10-30(21)25(32)14-28-26( 33)27-13-16-8-9-19-18(11- 16)23-12-20(29-19)22(31)1 5-34-23/h2-3,5,7-9,11,20- 23,29,31H,4,6,10,12-15H2, 1H3,(H2,27,28,33)/t20-,21 -,22-,23-/m1/s1; BICVGZIZTMOLHN-SSGKUCQKSA-N |
CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc 4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3; CSc1ccc cc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC( N4)C(CO5)O; CSc1ccccc1[CH]2CCCN2C(=O)CNC (=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3; C Sc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4 c(c3)[C@H]5C[C@@H](N4)[C@@H](CO5)O |
1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea |
| 30189 |  JV3 ZINC000016946089 |
4 | C13 H11 N O2 | InChI=1S/C13H11NO2/c1-16- 13(15)12-4-2-3-11(9-12)10 -5-7-14-8-6-10/h2-9H,1H3; OURDGCXMAZZEBC-UHFFFAOYSA-N |
COC(=O)c1cccc(c1)c2ccncc2 | methyl 3-pyridin-4-ylbenzoate |
| 30190 |  JV4 |
1 | C6 H12 F O8 P | InChI=1S/C6H12FO8P/c7-1-2 -3(8)4(9)5(10)6(14-2)15-1 6(11,12)13/h2-6,8-10H,1H2 ,(H2,11,12,13)/t2-,3-,4+, 5-,6-/m1/s1; ZDQPPJLAZOIPEN-VFUOTHLCSA-N |
O[C@H]1[C@H](O)[C@@H](CF)O[C@H](O[P](O)( O)=O)[C@@H]1O; C1(C(C(OC(C1O)CF)OP(O)(=O )O)O)O; C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O) F; O[CH]1[CH](O)[CH](CF)O[CH](O[P](O)(O) =O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H]([ C@H](O1)OP(=O)(O)O)O)O)O)F |
6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose; 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucose; 6-deoxy-6-fluoro-1-O-phosphono-D-glucose; 6-deoxy-6-fluoro-1-O-phosphono-glucose |
| 30191 |  JV5 CHEMBL4439414 |
1 | C15 H14 N4 O2 | InChI=1S/C15H14N4O2/c1-10 -4-2-3-5-14(10)21-9-15(20 )16-11-6-7-12-13(8-11)18- 19-17-12/h2-8H,9H2,1H3,(H ,16,20)(H,17,18,19); VIBQPIOMWNLUQT-UHFFFAOYSA-N |
Cc1ccccc1OCC(=O)Nc2ccc3c(c2)nn[nH]3; Cc1 ccccc1OCC(=O)Nc2ccc3[nH]nnc3c2 |
~{N}-(1~{H}-benzotriazol-5-yl)-2-(2-methylphenoxy)ethanamide |
| 30192 |  JV6 CHEMBL2289013 ZINC000031334241 |
1 | C12 H14 N6 O7 S | InChI=1S/C12H14N6O7S/c1-1 8-9(6(5-13-18)10(19)20)26 (22,23)17-12(21)16-11-14- 7(24-2)4-8(15-11)25-3/h4- 5H,1-3H3,(H,19,20)(H2,14, 15,16,17,21); VXMNDQDDWDDKOQ-UHFFFAOYSA-N |
COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc 2C(O)=O)n1; Cn1c(c(cn1)C(=O)O)S(=O)(=O)N C(=O)Nc2nc(cc(n2)OC)OC |
5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylic acid |
| 30193 |  JV8 CHEMBL4441123 |
1 | C18 H16 N2 O2 | InChI=1S/C18H16N2O2/c1-13 -4-2-3-5-17(13)22-12-18(2 1)20-16-7-6-15-11-19-9-8- 14(15)10-16/h2-11H,12H2,1 H3,(H,20,21); PEVCERQGPZRIFE-UHFFFAOYSA-N |
Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2 | ~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide |
| 30194 |  JV9 |
2 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c1-18 -17-20-12-5-3-4-11(12)16( 21-17)22-9-15(23)19-13-8- 10(24-2)6-7-14(13)22/h6-8 H,3-5,9H2,1-2H3,(H,19,23) (H,18,20,21); BRTSQLXTBUCXNF-UHFFFAOYSA-N |
CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC 2; CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21) OC; CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)cc c34 |
7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one |
| 30195 |  JVA |
1 | C7 H14 F O7 P | InChI=1S/C7H14FO7P/c8-5-4 (2-16(12,13)14)15-3(1-9)6 (10)7(5)11/h3-7,9-11H,1-2 H2,(H2,12,13,14)/t3-,4-,5 -,6-,7-/m1/s1; CDQMFQZEPGCBTC-NYMZXIIRSA-N |
C1(OC(C(C(C1F)O)O)CO)CP(O)(O)=O; OC[CH]1 O[CH](C[P](O)(O)=O)[CH](F)[CH](O)[CH]1O; OC[C@H]1O[C@H](C[P](O)(O)=O)[C@@H](F)[C @@H](O)[C@@H]1O; C(C1C(C(C(C(O1)CP(=O)(O )O)F)O)O)O; C([C@@H]1[C@H]([C@@H]([C@@H] ([C@H](O1)CP(=O)(O)O)F)O)O)O |
2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol |
| 30196 |  JVB CHEMBL4470075 ZINC000000191601 |
1 | C14 H14 N2 O2 | InChI=1S/C14H14N2O2/c1-11 -5-2-3-7-13(11)18-10-14(1 7)16-12-6-4-8-15-9-12/h2- 9H,10H2,1H3,(H,16,17); MUOTYWWZYLNCGX-UHFFFAOYSA-N |
Cc1ccccc1OCC(=O)Nc2cccnc2 | 2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide |
| 30197 |  JVC |
2 | C34 H50 N10 O5 | InChI=1S/C34H50N10O5/c35- 13-3-1-11-27-33(49)43-28( 17-22-7-5-9-24(15-22)19-3 6)32(48)39-14-4-2-12-26(4 4-34(37)38)31(47)41-21-30 (46)40-20-25-10-6-8-23(16 -25)18-29(45)42-27/h5-10, 15-16,26-28H,1-4,11-14,17 -21,35-36H2,(H,39,48)(H,4 0,46)(H,41,47)(H,42,45)(H ,43,49)(H4,37,38,44)/t26- ,27+,28+/m1/s1; INGPJUUGYREBHI-PKTNWEFCSA-N |
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O) [C@@H](CCCCNC(=O)[C@H](Cc3cccc(CN)c3)NC1 =O)NC(N)=N)c2; [H]/N=C(\N)/N[C@@H]1CCCCN C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c 2)CNC(=O)CNC1=O)CCCCN)Cc3cccc(c3)CN; c1c c2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(= O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N ; NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O) [CH](CCCCNC(=O)[CH](Cc3cccc(CN)c3)NC1=O) NC(N)=N)c2 |
1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
| 30198 |  JVD |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c1-7(2 )8(3)13-12(17)9-4-5-10-11 (6-9)15-16-14-10/h4-8H,1- 3H3,(H,13,17)(H,14,15,16) /t8-/m1/s1; ONKYUGFAMPVNLE-MRVPVSSYSA-N |
C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2; C C(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2; CC(C)[ CH](C)NC(=O)c1ccc2nn[nH]c2c1; CC(C)[C@@H ](C)NC(=O)c1ccc2nn[nH]c2c1; c1cc2c(cc1C( NC(C)C(C)C)=O)nnn2 |
N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide |
| 30199 |  JVE ZINC000118043389 |
1 | C15 H13 F N4 O | InChI=1S/C15H13FN4O/c16-1 0-4-2-1-3-8(10)13-9-5-18- 20-15(9)19-11-6-17-7-12(2 1)14(11)13/h1-5,13,17H,6- 7H2,(H2,18,19,20)/t13-/m0 /s1; ITULOGMVDYUWCK-ZDUSSCGKSA-N |
c1ccc(c(c1)C2c3c[nH]nc3NC4=C2C(=O)CNC4)F ; Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3; F c1ccccc1[CH]2c3c[nH]nc3NC4=C2C(=O)CNC4; c1ccc(c(c1)[C@H]2c3c[nH]nc3NC4=C2C(=O)CN C4)F; Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(= O)CNC4 |
(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one |
| 30200 |  JVF |
2 | C13 H20 N2 O S | InChI=1S/C13H20N2OS/c1-3- 15(4-2)10-9-14-13(16)11-7 -5-6-8-12(11)17/h5-8,17H, 3-4,9-10H2,1-2H3,(H,14,16 ); MFTVFFIYFANPCV-UHFFFAOYSA-N |
CCN(CC)CCNC(=O)c1ccccc1S | ~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide |