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# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
1201 | 118 | 17 | C24 H20 Sb | InChI=1S/4C6H5.Sb/c4*1-2- 4-6-5-3-1;/h4*1-5H;/q;;;; +1; SZOUUWBVOLRGQM-UHFFFAOYSA-N |
c1c(cccc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccc cc4; c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3) c4ccccc4 |
TETRAPHENYLANTIMONIUM ION |
1202 | 119 | 0 | C24 H20 P | InChI=1/C24H20P/c1-5-13-2 1(14-6-1)25(22-15-7-2-8-1 6-22,23-17-9-3-10-18-23)2 4-19-11-4-12-20-24/h1-20H /q+1; USFPINLPPFWTJW-UHFFFAOYAM |
c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4cccc c4; c1c(cccc1)[P+](c2ccccc2)(c3ccccc3)c4 ccccc4 |
TETRAPHENYLPHOSPHONIUM ION |
1203 | 11A CHEMBL108030 DB16857 ZINC000001586297 |
6 | C11 H22 O2 | InChI=1S/C11H22O2/c1-2-3- 4-5-6-7-8-9-10-11(12)13/h 2-10H2,1H3,(H,12,13); ZDPHROOEEOARMN-UHFFFAOYSA-N |
CCCCCCCCCCC(O)=O; CCCCCCCCCCC(=O)O; O=C( O)CCCCCCCCCC |
UNDECANOIC ACID |
1204 | 11B ZINC000016052380 |
3 | C23 H31 N4 O7 P | InChI=1S/C23H31N4O7P/c1-2 -3-5-13-19(27-23(30)33-15 -16-9-6-4-7-10-16)35(31,3 2)34-20(21(28)29)17-11-8- 12-18(14-17)26-22(24)25/h 4,6-12,14,19-20H,2-3,5,13 ,15H2,1H3,(H,27,30)(H,28, 29)(H,31,32)(H4,24,25,26) /t19-,20+/m1/s1; XFGOBDZHGXXQBF-UXHICEINSA-N |
[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CC CCC)NC(=O)OCc2ccccc2)O; [H]/N=C(/N)\Nc1c ccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCC CC)NC(=O)OCc2ccccc2)O; CCCCC[C@H](NC(=O) OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2c ccc(NC(N)=N)c2; CCCCC[CH](NC(=O)OCc1cccc c1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N )c2; O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC( c2cc(NC(=[N@H])N)ccc2)C(=O)O |
(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
1205 | 11C CHEMBL1169505 ZINC000001678992 |
2 | C6 H11 N O4 | InChI=1S/C6H11NO4/c7-4(6( 10)11)2-1-3-5(8)9/h4H,1-3 ,7H2,(H,8,9)(H,10,11)/t4- /m1/s1; OYIFNHCXNCRBQI-SCSAIBSYSA-N |
C(C[C@H](C(=O)O)N)CC(=O)O; O=C(O)C(N)CCC C(=O)O; C(CC(C(=O)O)N)CC(=O)O; N[C@H](CC CC(O)=O)C(O)=O; N[CH](CCCC(O)=O)C(O)=O |
(2R)-2-aminohexanedioic acid; D-2-aminoadipate |
1206 | 11D ZINC000014982711 |
18 | C23 H34 N2 O4 S | InChI=1S/C23H34N2O4S/c1-2 5(2)21-15-11-14-20-19(21) 13-12-16-22(20)30(28,29)2 4-18-10-8-6-4-3-5-7-9-17- 23(26)27/h11-16,24H,3-10, 17-18H2,1-2H3,(H,26,27); CEPGVMDMVJGHFQ-UHFFFAOYSA-N |
O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc1 2)N(C)C; CN(C)c1cccc2c1cccc2S(=O)(=O)NCC CCCCCCCCC(=O)O; CN(C)c1cccc2c1cccc2[S](= O)(=O)NCCCCCCCCCCC(O)=O |
11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid; 11-(Dansylamino)undecanoic acid |
1207 | 11E | 1 | C10 H9 N3 O3 S | InChI=1S/C10H9N3O3S/c11-1 0-13-6-2-1-5(3-7(6)17-10) 9(16)12-4-8(14)15/h1-3H,4 H2,(H2,11,13)(H,12,16)(H, 14,15); JTXHRLUPQXMVPR-UHFFFAOYSA-N |
O=C(O)CNC(=O)c1ccc2nc(sc2c1)N; c1cc2c(cc 1C(=O)NCC(=O)O)sc(n2)N; Nc1sc2cc(ccc2n1) C(=O)NCC(O)=O |
N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine |
1208 | 11F CHEMBL573306 DB06847 ZINC000034633889 |
2 | C22 H22 N4 O | InChI=1S/C22H22N4O/c1-14( 9-11-18-15(2)25-22(24)26- 21(18)23)17-10-12-19(20(1 3-17)27-3)16-7-5-4-6-8-16 /h4-8,10,12-14H,1-3H3,(H4 ,23,24,25,26)/t14-/m1/s1; YYCPXVRHQUEVAW-CQSZACIVSA-N |
COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N )nc3N; Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c 2)OC)c3ccccc3; Cc1c(c(nc(n1)N)N)C#C[C@@H ](C)c2ccc(c(c2)OC)c3ccccc3; COc1cc(ccc1c 2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N; C(#C C(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N )N |
5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine; 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine |
1209 | 11G ZINC000095921026 |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-3-1 1-14(19)17(2)12-8-15-9-16 -13(12)18(11)10-6-4-5-7-1 0/h8-11H,3-7H2,1-2H3/t11- /m1/s1; WQXIWGBBMQMEGH-LLVKDONJSA-N |
CCC1C(=O)N(c2cncnc2N1C3CCCC3)C; CC[CH]1N (C2CCCC2)c3ncncc3N(C)C1=O; O=C1N(c3cncnc 3N(C1CC)C2CCCC2)C; CC[C@@H]1C(=O)N(c2cnc nc2N1C3CCCC3)C; CC[C@H]1N(C2CCCC2)c3ncnc c3N(C)C1=O |
(7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one |
1210 | 11H CHEMBL3747842 ZINC000003964228 |
3 | C14 H8 O8 S2 | InChI=1S/C14H8O8S2/c15-13 -9-3-1-7(23(17,18)19)5-11 (9)14(16)10-4-2-8(6-12(10 )13)24(20,21)22/h1-6H,(H, 17,18,19)(H,20,21,22); MSSUFHMGCXOVBZ-UHFFFAOYSA-N |
O=S(=O)(O)c3ccc2C(=O)c1c(ccc(c1)S(=O)(=O )O)C(=O)c2c3; c1cc2c(cc1S(=O)(=O)O)C(=O) c3ccc(cc3C2=O)S(=O)(=O)O; O[S](=O)(=O)c1 ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O |
9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid |
1211 | 11I | 4 | C25 H28 Cl N O4 | InChI=1S/C25H28ClNO4/c1-1 8-5-3-4-6-20(18)17-27-13- 11-25(12-14-27,16-19-7-9- 21(26)10-8-19)23(29)15-22 (28)24(30)31-2/h3-10,15,2 8H,11-14,16-17H2,1-2H3/b2 2-15-; PZKMJGGFECCDNI-JCMHNJIXSA-N |
Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O) C=C(C(=O)OC)O; COC(=O)C(O)=CC(=O)C1(CCN( CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3; Cc1ccccc1C N2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O )OC)\O; COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)C c2ccccc2C)Cc3ccc(Cl)cc3 |
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate |
1212 | 11J ZINC000064746563 |
2 | C19 H14 I N O | InChI=1S/C19H14INO/c20-18 -12-5-4-11-17(18)19(22)21 -16-10-6-9-15(13-16)14-7- 2-1-3-8-14/h1-13H,(H,21,2 2); HKKUOXBTPBBQJA-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2)NC(=O)c3ccccc3I; Ic1 ccccc1C(=O)Nc2cccc(c2)c3ccccc3 |
N-biphenyl-3-yl-2-iodobenzamide |
1213 | 11K CHEMBL323821 ZINC000012354980 |
1 | C20 H26 N4 O2 | InChI=1S/C20H26N4O2/c25-2 0(21-19-14-18(22-23-19)16 -5-6-16)13-15-3-7-17(8-4- 15)26-12-11-24-9-1-2-10-2 4/h3-4,7-8,14,16H,1-2,5-6 ,9-13H2,(H2,21,22,23,25); RBPFQBARVLHLER-UHFFFAOYSA-N |
O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C 4CC4; O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CC CC3)cc4; c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3C C3)OCCN4CCCC4 |
N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide |
1214 | 11M DB06848 ZINC000039023028 |
4 | C23 H24 N2 O2 S2 | InChI=1S/C23H24N2O2S2/c1- 28-22-17-5-3-2-4-16(17)20 (29-22)21(26)25-10-8-23(9 -11-25)14-27-19-7-6-15(13 -24)12-18(19)23/h2-7,12H, 8-11,13-14,24H2,1H3; VCUDZTCDUDDJGG-UHFFFAOYSA-N |
CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c 5ccccc15; CSc1c2ccccc2c(s1)C(=O)N3CCC4(C C3)COc5c4cc(cc5)CN; O=C(c1sc(SC)c2ccccc1 2)N5CCC3(c4cc(ccc4OC3)CN)CC5 |
1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine |
1215 | 11N DB06849 ZINC000039023241 |
4 | C22 H24 N2 O2 | InChI=1S/C22H24N2O2/c23-1 5-18-6-8-20-19(14-18)22(1 6-26-20)10-12-24(13-11-22 )21(25)9-7-17-4-2-1-3-5-1 7/h1-9,14H,10-13,15-16,23 H2/b9-7+; RQWYWHUKHYFIPB-VQHVLOKHSA-N |
NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2 c1; O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C= C\c4ccccc4; c1ccc(cc1)C=CC(=O)N2CCC3(CC2 )COc4c3cc(cc4)CN; NCc1ccc2OCC3(CCN(CC3)C (=O)/C=C/c4ccccc4)c2c1 |
1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine |
1216 | 11O ZINC000005973326 |
1 | C18 H32 O4 | InChI=1S/C18H32O4/c1-2-3- 9-13-16-18(22-16)15(19)12 -10-7-5-4-6-8-11-14-17(20 )21/h10,12,15-16,18-19H,2 -9,11,13-14H2,1H3,(H,20,2 1)/b12-10-/t15-,16+,18+/m 0/s1; UZCLYICSWADYGM-RXWDXHPSSA-N |
CCCCC[C@H]1O[C@@H]1[C@@H](O)\C=C/CCCCCCC C(O)=O; CCCCCC1C(O1)C(C=CCCCCCCCC(=O)O)O ; CCCCC[C@@H]1[C@H](O1)[C@H](\C=C/CCCCCC CC(=O)O)O; CCCCC[CH]1O[CH]1[CH](O)C=CCCC CCCCC(O)=O; O=C(O)CCCCCCC/C=C\C(O)C1OC1C CCCC |
(TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID |
1217 | 11P ZINC000016052517 |
1 | C9 H13 N O7 P2 | InChI=1S/C9H13NO7P2/c11-9 (18(12,13)14,19(15,16)17) 8-2-1-6-3-4-10-5-7(6)8/h3 -5,8,11H,1-2H2,(H2,12,13, 14)(H2,15,16,17)/t8-/m1/s 1; WBALRBOBYFLYPZ-MRVPVSSYSA-N |
OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)( O)=O; OC([C@@H]1CCc2ccncc12)([P](O)(O)=O )[P](O)(O)=O; c1cncc2c1CCC2C(O)(P(=O)(O) O)P(=O)(O)O; c1cncc2c1CC[C@H]2C(O)(P(=O) (O)O)P(=O)(O)O; O=P(O)(O)C(O)(C2c1c(ccnc 1)CC2)P(=O)(O)O |
[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid) |
1218 | 11Q ZINC000008699068 |
0 | C12 H21 N O2 | InChI=1S/C12H21NO2/c14-12 (15)11-7-4-8-13(11)9-10-5 -2-1-3-6-10/h10-11H,1-9H2 ,(H,14,15)/t11-/m0/s1; XRYRJXQJSTWFDB-NSHDSACASA-N |
O=C(O)C2N(CC1CCCCC1)CCC2; C1CCC(CC1)CN2C CCC2C(=O)O; C1CCC(CC1)CN2CCC[C@H]2C(=O)O ; OC(=O)[C@@H]1CCCN1CC2CCCCC2; OC(=O)[CH ]1CCCN1CC2CCCCC2 |
1-(cyclohexylmethyl)-L-proline |
1219 | 11R | 1 | C51 H75 N7 O Ru | InChI=1S/C31H41N3O.C10H18 N2.C10H16N2.Ru/c1-34(2)27 -16-12-17-28(24-27)35-23- 11-9-7-5-3-4-6-8-10-14-25 -20-22-33-31-29(25)19-18- 26-15-13-21-32-30(26)31;2 *1-3-7-11-9(5-1)10-6-2-4- 8-12-10;/h12-13,15-21,24, 29H,3-11,14,22-23H2,1-2H3 ;9-10H,1-8H2;1,5,9-10H,2- 4,6-8H2;/q3*-2;+6/t;;9?,1 0-;/m..0./s1; SFKGVLGUYUYVDK-LBBQGTRISA-N |
CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C= CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9C CCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11) c1; CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5 N(C=CC=C5C=C[C@@H]24)[Ru]367(N8CCCC[C@H] 8[C@@H]9CCCCN69)N%10CCCC[C@H]%10[C@@H]%1 1C=CCCN7%11)c1; CN(C)c1cccc(c1)OCCCCCCCC CCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8 C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24; CN( C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C= CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1 CCC=CC1C1CCCCN12 |
RUTHENIUM WIRE, 11 CARBON LINKER; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
1220 | 11S CHEMBL555013 ZINC000000157082 |
1 | C8 H6 Cl N | InChI=1S/C8H6ClN/c9-7-1-2 -8-6(5-7)3-4-10-8/h1-5,10 H; MYTGFBZJLDLWQG-UHFFFAOYSA-N |
Clc1cc2c(cc1)ncc2; c1cc2c(cc[nH]2)cc1Cl; Clc1ccc2[nH]ccc2c1 |
5-chloro-1H-indole |
1221 | 11U DB06850 ZINC000039035255 |
3 | C21 H31 N5 O2 | InChI=1S/C21H31N5O2/c22-2 0(23)16-10-8-15(9-11-16)1 3-25-21(28)18-7-4-12-26(1 8)19(27)14-24-17-5-2-1-3- 6-17/h8-11,17-18,24H,1-7, 12-14H2,(H3,22,23)(H,25,2 8)/t18-/m0/s1; RYKFVFFOIYLADT-SFHVURJKSA-N |
[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C( =O)CNC3CCCCC3)\N; NC(=N)c1ccc(CNC(=O)[CH ]2CCCN2C(=O)CNC3CCCCC3)cc1; O=C(NCc1ccc( C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3; c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3) C(=N)N; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C (=O)CNC3CCCCC3)cc1 |
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide; (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide |
1222 | 11V CHEMBL3393979 ZINC000071316078 |
2 | C25 H27 Cl N6 O S | InChI=1S/C25H27ClN6OS/c26 -22(19-7-3-1-4-8-19)18-32 -24-21(17-27-32)23(28-20- 9-5-2-6-10-20)29-25(30-24 )34-16-13-31-11-14-33-15- 12-31/h1-10,17,22H,11-16, 18H2,(H,28,29,30)/t22-/m0 /s1; VXPRLPJXOGZRAZ-QFIPXVFZSA-N |
c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOC C4)Nc5ccccc5)Cl; ClC(c1ccccc1)Cn4ncc3c(n c(SCCN2CCOCC2)nc34)Nc5ccccc5; c1ccc(cc1) [C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5 ccccc5)Cl; Cl[CH](Cn1ncc2c(Nc3ccccc3)nc( SCCN4CCOCC4)nc12)c5ccccc5; Cl[C@@H](Cn1n cc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccc cc5 |
1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
1223 | 11W ZINC000035090113 |
1 | C20 H21 N3 O4 | InChI=1S/C20H21N3O4/c21-1 8(20(26)27)13-15(19(24)25 )6-4-5-14-9-11-17(12-10-1 4)23-22-16-7-2-1-3-8-16/h 1-5,7-12,15,18H,6,13,21H2 ,(H,24,25)(H,26,27)/b5-4+ ,23-22+/t15-,18+/m1/s1; MUSRDKYERZDIAD-MTDKYJNHSA-N |
c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C @@H](C(=O)O)N)C(=O)O; N[CH](C[CH](CC=Cc1 ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O; O=C(O )C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1 )cc2; N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N= Nc2ccccc2)C(O)=O)C(O)=O; c1ccc(cc1)N=Nc2 ccc(cc2)C=CCC(CC(C(=O)O)N)C(=O)O |
(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid; trans-GluAzo |
1224 | 11X CHEMBL264669 DB06851 ZINC000000798246 |
3 | C12 H12 N2 | InChI=1S/C12H12N2/c1-2-6- 12(7-3-1)14-10-11-5-4-8-1 3-9-11/h1-9,14H,10H2; BJXLHKJBRORJJJ-UHFFFAOYSA-N |
C(Nc1ccccc1)c2cccnc2; c1ccc(cc1)NCc2cccn c2; n1cccc(c1)CNc2ccccc2 |
N-(pyridin-3-ylmethyl)aniline; PHENYL-PYRIDIN-3-YLMETHYL-AMINE |
1225 | 11Y ZINC000098207910 |
2 | C22 H13 Br Cl N O5 S | InChI=1S/C22H13BrClNO5S/c 23-12-8-16(31-10-12)18-17 (19(26)11-4-2-1-3-5-11)20 (27)21(28)25(18)13-6-7-15 (24)14(9-13)22(29)30/h1-1 0,18,27H,(H,29,30)/t18-/m 0/s1; CERSDUPIILKAJP-SFHVURJKSA-N |
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(cs3)Br )c4ccc(c(c4)C(=O)O)Cl)O; OC(=O)c1cc(ccc1 Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O )c4ccccc4; Brc1cc(sc1)C3N(C(=O)C(O)=C3C( =O)c2ccccc2)c4cc(C(=O)O)c(Cl)cc4; c1ccc( cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c 4ccc(c(c4)C(=O)O)Cl)O; OC(=O)c1cc(ccc1Cl )N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4c cccc4 |
5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid |
1226 | 11Z | 5 | C17 H32 O2 | InChI=1S/C17H32O2/c18-17( 19)15-11-6-4-2-1-3-5-8-12 -16-13-9-7-10-14-16/h16H, 1-15H2,(H,18,19); WFTPSUGFEZHCGU-UHFFFAOYSA-N |
O=C(O)CCCCCCCCCCC1CCCCC1; OC(=O)CCCCCCCC CCC1CCCCC1; C1CCC(CC1)CCCCCCCCCCC(=O)O |
11-cyclohexylundecanoic acid |
1227 | 120 DB04442 |
3 | C13 H12 N5 O | InChI=1S/C13H11N5O/c14-11 (15)7-3-4-9-10(6-7)18-12( 17-9)8-2-1-5-16-13(8)19/h 1-6H,(H3,14,15)(H,16,19)( H,17,18)/p+1; PUOKYJMONGPAIM-UHFFFAOYSA-O |
NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3= O; c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC= CNC3=O; O=C3NC=CC=C3c2nc1cc(ccc1n2)\C(=[ NH2+])N |
2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1228 | 121 | 1 | C13 H12 N5 O | InChI=1S/C13H11N5O/c14-12 (15)7-3-4-8-9(6-7)18-13(1 7-8)11-10(19)2-1-5-16-11/ h1-6,19H,(H3,14,15)(H,17, 18)/p+1; FQCDQFDJHSXQKY-UHFFFAOYSA-O |
Oc3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N; NC (=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O; c1 cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O |
2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1229 | 122 DB02287 |
2 | C14 H13 N4 O | InChI=1S/C14H12N4O/c15-13 (16)8-5-6-10-11(7-8)18-14 (17-10)9-3-1-2-4-12(9)19/ h1-7,19H,(H3,15,16)(H,17, 18)/p+1; URJKRCBBKTXOHS-UHFFFAOYSA-O |
Oc3ccccc3c2nc1ccc(cc1n2)\C(=[NH2+])N; c1 ccc(c(c1)c2[nH]c3cc(ccc3n2)C(=[NH2+])N)O ; NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O |
2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1230 | 123 DB01905 |
2 | C15 H15 N4 O2 | InChI=1S/C15H14N4O2/c1-21 -9-3-5-13(20)10(7-9)15-18 -11-4-2-8(14(16)17)6-12(1 1)19-15/h2-7,20H,1H3,(H3, 16,17)(H,18,19)/p+1; ZFCKHJJALHETHG-UHFFFAOYSA-O |
COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[N H2+]; COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(= [NH2+])N)O; O(c3cc(c2nc1cc(ccc1n2)\C(=[N H2+])N)c(O)cc3)C |
2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1231 | 124 DB02463 |
1 | C15 H14 N3 O | InChI=1S/C15H13N3O/c16-15 (17)9-5-6-12-10(7-9)8-13( 18-12)11-3-1-2-4-14(11)19 /h1-8,18-19H,(H3,16,17)/p +1; JPGNPKIYCTXJPG-UHFFFAOYSA-O |
c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N )O; NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc 3O; Oc3ccccc3c2cc1cc(ccc1n2)\C(=[NH2+])N |
2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE |
1232 | 125 ZINC000048015760 |
0 | C12 H18 F N2 O9 P | InChI=1S/C12H18FN2O9P/c1- 6-4-15(12(18)14-10(6)17)1 1-9(22-3-2-13)8(16)7(24-1 1)5-23-25(19,20)21/h4,7-9 ,11,16H,2-3,5H2,1H3,(H,14 ,17,18)(H2,19,20,21)/t7-, 8-,9-,11-/m1/s1; MUGZYWKCXQUUJO-TURQNECASA-N |
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H ](O)[C@H]2OCCF)C(=O)NC1=O; CC1=CN(C(=O)N C1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCF; CC1= CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2 OCCF)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC( C(O)C2OCCF)COP(=O)(O)O; CC1=CN(C(=O)NC1= O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O )O)O)OCCF |
2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE |
1233 | 126 ZINC000058631969 |
0 | C17 H29 N2 O12 P | InChI=1S/C17H29N2O12P/c1- 11-9-19(17(22)18-15(11)21 )16-14(13(20)12(31-16)10- 30-32(23,24)25)29-8-7-28- 6-5-27-4-3-26-2/h9,12-14, 16,20H,3-8,10H2,1-2H3,(H, 18,21,22)(H2,23,24,25)/t1 2-,13-,14-,16-/m1/s1; ACTYZQFOUQVCOE-IXYNUQLISA-N |
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)O)O)OCCOCCOCCOC; COCCOC COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O )O[C@H]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O) NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOCCOCC OC; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCOCCO CCOC)COP(=O)(O)O; COCCOCCOCCO[CH]1[CH](O )[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)N C2=O |
2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHOSPHATE |
1234 | 127 ZINC000048015766 |
0 | C12 H20 N3 O10 P | InChI=1S/C12H20N3O10P/c1- 6-4-15(12(18)14-10(6)17)1 1-9(22-2-3-23-13)8(16)7(2 5-11)5-24-26(19,20)21/h4, 7-9,11,16H,2-3,5,13H2,1H3 ,(H,14,17,18)(H2,19,20,21 )/t7-,8-,9-,11-/m1/s1; JDSWLJMCXJILRI-TURQNECASA-N |
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[ CH]2OCCON)C(=O)NC1=O; CC1=CN(C(=O)NC1=O) [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O )O)OCCON; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O CCON)COP(=O)(O)O; CC1=CN(C(=O)NC1=O)C2C( C(C(O2)COP(=O)(O)O)O)OCCON; CC1=CN([C@@H ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC CON)C(=O)NC1=O |
2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE |
1235 | 128 DB02524 ZINC000096900390 |
18 | C16 H17 N8 O19 P3 | InChI=1S/C16H17N8O19P3/c1 7-13-10-14(19-4-18-13)21( 5-20-10)15-12-11(7(39-15) 3-38-45(34,35)43-46(36,37 )42-44(31,32)33)40-16(41- 12)8(23(27)28)1-6(22(25)2 6)2-9(16)24(29)30/h1-2,4- 5,7,11-12,15H,3H2,(H,25,2 6)(H,34,35)(H,36,37)(H2,1 7,18,19)(H2,31,32,33)/t7- ,11-,12-,15-/m1/s1; XFMMHXLUHKBKQE-UHEGPQQHSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]3 4)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-]) [N+]([O-])=O; c1nc(c2c(n1)n(cn2)C3C4C(C( O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4) C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+] (=O)[O-])N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H ]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP( =O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N +](=O)[O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc 12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[ C@@](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]( [O-])=O; P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OC C1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-]) =[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncn c45 |
SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE |
1236 | 129 DB03135 |
1 | C3 H8 N O5 P | InChI=1S/C3H8NO5P/c5-3-4( 6)1-2-10(7,8)9/h3,6H,1-2H 2,(H2,7,8,9); NBAIGNUEKZLOMI-UHFFFAOYSA-N |
ON(CC[P](O)(O)=O)C=O; C(CP(=O)(O)O)N(C=O )O; O=P(O)(O)CCN(O)C=O |
[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID |
1237 | 12A ZINC000058660722 |
0 | C16 H23 N6 O11 P S | InChI=1S/C16H23N6O11PS/c1 -5(23)7(14(26)27)18-15(28 )19-11-8-12(21-16(20-11)3 5-2)22(4-17-8)13-10(25)9( 24)6(33-13)3-32-34(29,30) 31/h4-7,9-10,13,23-25H,3H 2,1-2H3,(H,26,27)(H2,29,3 0,31)(H2,18,19,20,21,28)/ t5-,6-,7+,9-,10-,13-/m1/s 1; CVAJCPGRFVTHBT-DWVDDHQFSA-N |
O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O )C2O)COP(=O)(O)O)C(O)C; CSc1nc(NC(=O)N[C @@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@ H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1; CSc1nc(NC(=O)N[CH]([CH](C)O)C(O)=O)c2ncn ([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O) c2n1; C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c( nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H] (O3)COP(=O)(O)O)O)O)O; CC(C(C(=O)O)NC(=O )Nc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O )(O)O)O)O)O |
2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE |
1238 | 12B CHEMBL217045 ZINC000000162129 |
4 | C11 H7 N O | InChI=1S/C11H7NO/c13-11-8 -5-1-3-7-4-2-6-9(12-11)10 (7)8/h1-6H,(H,12,13); GPYLCFQEKPUWLD-UHFFFAOYSA-N |
O=C1Nc2cccc3cccc1c23; c1cc2cccc3c2c(c1)C (=O)N3; O=C3c2cccc1cccc(c12)N3 |
BENZO[CD]INDOL-2(1H)-ONE |
1239 | 12C CHEMBL377312 DB06852 ZINC000033295958 |
1 | C23 H22 Cl N5 O | InChI=1S/C23H22ClN5O/c24- 14-5-6-16-15(11-14)21(25- 19-12-29-9-7-13(19)8-10-2 9)20(23(30)28-16)22-26-17 -3-1-2-4-18(17)27-22/h1-6 ,11,13,19H,7-10,12H2,(H,2 6,27)(H2,25,28,30)/t19-/m 1/s1; MOVBBVMDHIRCTG-LJQANCHMSA-N |
Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2 c1)c5[nH]c6ccccc6n5; Clc1ccc6c(c1)C(NC3C 2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6; c1 ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl )N[C@@H]5CN6CCC5CC6; c1ccc2c(c1)[nH]c(n2 )C3=C(c4cc(ccc4NC3=O)Cl)NC5CN6CCC5CC6; C lc1ccc2NC(=O)C(=C(N[CH]3CN4CCC3CC4)c2c1) c5[nH]c6ccccc6n5 |
4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE |
1240 | 12D ZINC000195770735 |
2 | C16 H16 N8 O16 P2 | InChI=1S/C16H16N8O16P2/c1 7-13-10-14(19-4-18-13)21( 5-20-10)15-12-11(7(37-15) 3-36-42(34,35)40-41(31,32 )33)38-16(39-12)8(23(27)2 8)1-6(22(25)26)2-9(16)24( 29)30/h1-2,4-5,7-8,11-12, 15H,3H2,(H,34,35)(H2,17,1 8,19)(H2,31,32,33)/t7-,8- ,11-,12-,15-,16-/m1/s1; WYOHYTDXVJMKHS-BENPRDFYSA-N |
[O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+]( [O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3 )COP(=O)(O)OP(=O)(O)O; c1nc(c2c(n1)n(cn2 )[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)( O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[ N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O) O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)[CH](C=C (C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-] )=O; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O )(O)OP(=O)(O)O)OC5(O4)C(C=C(C=C5[N+](=O) [O-])[N+](=O)[O-])[N+](=O)[O-])N; Nc1ncn c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[ P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H ](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+] ([O-])=O |
2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate) |
1241 | 12E ZINC000058632232 |
2 | C13 H18 N4 O5 S | InChI=1S/C13H18N4O5S/c18- 6-8-9(19)10(20)11(21)12(2 2-8)16-13(23)17-15-5-7-1- 3-14-4-2-7/h1-5,8-12,18-2 1H,6H2,(H2,16,17,23)/b15- 5+/t8-,9-,10+,11-,12-/m1/ s1; KHZWKRXKMLEULJ-XYUJZHSNSA-N |
c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([ C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[CH](NC (=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O; O C[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H ](O)[C@@H](O)[C@@H]1O; S=C(NC1OC(C(O)C(O )C1O)CO)N/N=C/c2ccncc2; c1cnccc1C=NNC(=S )NC2C(C(C(C(O2)CO)O)O)O |
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine; 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucosylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-glucosylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-glucosylamine |
1242 | 12F | 1 | C43 H48 F N9 O17 P2 | InChI=1S/C43H48FN9O17P2/c 1-20-11-26-27(12-21(20)2) 53-31(56)13-24(23-9-6-10- 25(44)36(23)66-15-22-7-4- 3-5-8-22)43(53)40(49-42(6 1)50-41(43)60)51(26)14-28 (54)33(57)29(55)16-67-71( 62,63)70-72(64,65)68-17-3 0-34(58)35(59)39(69-30)52 -19-48-32-37(45)46-18-47- 38(32)52/h3-12,18-19,24,2 8-31,33-35,39,54-59H,13-1 7H2,1-2H3,(H,62,63)(H,64, 65)(H2,45,46,47)(H,50,60, 61)/t24-,28+,29-,30-,31-, 33+,34-,35-,39-,43+/m1/s1; MHNGLOZRWDKFEV-BJXRDEIQSA-N |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@ @]2[C@@H](C[C@@H]4c5cccc(c5OCc6ccccc6)F) O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P @@](=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7 )n8cnc9c8ncnc9N)O)O)O)O)O; Cc1cc2N(C[CH] (O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O) OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncn c45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c 2cc1C)c8cccc(F)c8OCc9ccccc9; Cc1cc2c(cc1 C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP( =O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc 7N)O)O)O)O)O)c8cccc(c8OCc9ccccc9)F)O; Cc 1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)( =O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@ @H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C @]67[C@H](C[C@@H](O)N7c2cc1C)c8cccc(F)c8 OCc9ccccc9 |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate; [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE |
1243 | 12G ZINC000013194577 |
2 | C25 H17 Cl2 N O5 | InChI=1S/C25H17Cl2NO5/c26 -18-7-3-1-5-16(18)22-21(2 3(31)17-6-2-4-8-19(17)27) 24(32)25(33)28(22)15-11-9 -14(10-12-15)13-20(29)30/ h1-12,22,32H,13H2,(H,29,3 0)/t22-/m0/s1; PDDRNBYLNRVKJE-QFIPXVFZSA-N |
OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(= C(O)C2=O)C(=O)c4ccccc4Cl; c1ccc(c(c1)[C@ H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O) c4ccccc4Cl)Cl; c1ccc(c(c1)C2C(=C(C(=O)N2 c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl; OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C( O)C2=O)C(=O)c4ccccc4Cl; Clc1ccccc1C(=O)C 3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc 4Cl |
{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid |
1244 | 12H CHEMBL55068 DB03704 ZINC000001531061 |
5 | C12 H24 O3 | InChI=1S/C12H24O3/c13-11- 9-7-5-3-1-2-4-6-8-10-12(1 4)15/h13H,1-11H2,(H,14,15 ); ZDHCZVWCTKTBRY-UHFFFAOYSA-N |
OCCCCCCCCCCCC(O)=O; O=C(O)CCCCCCCCCCCO; C(CCCCCC(=O)O)CCCCCO |
12-HYDROXYDODECANOIC ACID |
1245 | 12I CHEMBL506969 |
2 | C13 H16 N4 | InChI=1S/C13H16N4/c1-16-6 -8-17(9-7-16)13-11-4-2-3- 5-12(11)14-10-15-13/h2-5, 10H,6-9H2,1H3; RDYFSMILBPHDCN-UHFFFAOYSA-N |
n2c(N1CCN(C)CC1)c3ccccc3nc2; CN1CCN(CC1) c2ncnc3ccccc23; CN1CCN(CC1)c2c3ccccc3ncn 2 |
4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE |
1246 | 12J ZINC000014796278 |
8 | C16 H16 I N O2 | InChI=1S/C16H16INO2/c1-11 (2)20-13-7-5-6-12(10-13)1 8-16(19)14-8-3-4-9-15(14) 17/h3-11H,1-2H3,(H,18,19); NBAUMFNNRDRNGY-UHFFFAOYSA-N |
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2I; CC(C)Oc 1cccc(NC(=O)c2ccccc2I)c1 |
2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide; 2-Iodo-N-(3-isopropoxyphenyl)benzamide |
1247 | 12K ZINC000082227638 |
0 | C8 H15 N O2 | InChI=1S/C8H15NO2/c1-8(9- 7(10)11)5-3-2-4-6-8/h9H,2 -6H2,1H3,(H,10,11); SZIUEGFGVMDZLJ-UHFFFAOYSA-N |
CC1(CCCCC1)NC(=O)O; CC1(CCCCC1)NC(O)=O; O=C(O)NC1(CCCCC1)C |
(1-methylcyclohexyl)carbamic acid |
1248 | 12L ZINC000085224122 |
0 | C8 H13 N O2 | InChI=1S/C8H13NO2/c1-8(2) 4-3-9-6(5(4)8)7(10)11/h4- 6,9H,3H2,1-2H3,(H,10,11)/ t4-,5-,6-/m0/s1; SSKYNJZREFFALT-ZLUOBGJFSA-N |
O=C(O)C1NCC2C1C2(C)C; CC1(C2C1C(NC2)C(=O )O)C; CC1(C)[CH]2CN[CH]([CH]12)C(O)=O; C C1([C@@H]2[C@H]1[C@H](NC2)C(=O)O)C; CC1( C)[C@H]2CN[C@@H]([C@@H]12)C(O)=O |
(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid |
1249 | 12M CHEMBL386156 ZINC000002506781 |
6 | C9 H12 O | InChI=1S/C9H12O/c1-2-8-5- 3-4-6-9(8)7-10/h3-6,10H,2 ,7H2,1H3; SBUIQTMDIOLKAL-UHFFFAOYSA-N |
CCc1ccccc1CO; OCc1ccccc1CC | (2-ETHYLPHENYL)METHANOL |
1250 | 12N ZINC000098207911 |
0 | C8 H15 N O3 | InChI=1S/C8H15NO3/c9-6(7( 10)8(11)12)4-5-2-1-3-5/h5 -7,10H,1-4,9H2,(H,11,12)/ t6-,7+/m0/s1; GKGGRKROASKKFG-NKWVEPMBSA-N |
C1CC(C1)C[C@@H]([C@H](C(=O)O)O)N; O=C(O) C(O)C(N)CC1CCC1; N[C@@H](CC1CCC1)[C@@H]( O)C(O)=O; C1CC(C1)CC(C(C(=O)O)O)N; N[CH] (CC1CCC1)[CH](O)C(O)=O |
(2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid |
1251 | 12O CHEMBL2381966 ZINC000095872205 |
1 | C26 H26 N2 O5 | InChI=1S/C26H26N2O5/c29-2 3(20-11-5-6-12-21(20)26(3 2)33)27-14-13-16-7-1-2-8- 17(16)22(27)15-28-24(30)1 8-9-3-4-10-19(18)25(28)31 /h1-4,7-10,20-22H,5-6,11- 15H2,(H,32,33)/t20-,21-,2 2-/m1/s1; LNENLABLFGGAFF-YPAWHYETSA-N |
c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C( =O)C5CCCCC5C(=O)O; OC(=O)[CH]1CCCC[CH]1C (=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4= O; O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2) CN4C(=O)c3ccccc3C4=O; c1ccc2c(c1)CCN([C@ @H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCC C[C@H]5C(=O)O; OC(=O)[C@@H]1CCCC[C@H]1C( =O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4= O |
(1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid |
1252 | 12P ZINC000016051517 |
0 | C24 H50 O13 | InChI=1S/C24H50O13/c25-1- 3-27-5-7-29-9-11-31-13-15 -33-17-19-35-21-23-37-24- 22-36-20-18-34-16-14-32-1 2-10-30-8-6-28-4-2-26/h25 -26H,1-24H2; WRZXKWFJEFFURH-UHFFFAOYSA-N |
O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO; C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O ; OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
DODECAETHYLENE GLYCOL; POLYETHYLENE GLYCOL PEG400 |
1253 | 12Q CHEMBL216146 DB04580 ZINC000000336851 |
10 | C10 H9 N O | InChI=1S/C10H9NO/c1-11-9- 5-3-2-4-8(9)6-7-10(11)12/ h2-7H,1H3; QYEMNJMSULGQRD-UHFFFAOYSA-N |
CN1c2ccccc2C=CC1=O; CN1C(=O)C=Cc2ccccc12 ; O=C2C=Cc1c(cccc1)N2C |
1-METHYLQUINOLIN-2(1H)-ONE; 1-METHYL-2-QUINOLONE |
1254 | 12R CHEMBL2323558 ZINC000095583179 |
2 | C11 H10 N6 | InChI=1S/C11H10N6/c1-2-4- 8(5-3-1)15-17-11-9-6-14-1 6-10(9)12-7-13-11/h1-7,15 H,(H2,12,13,14,16,17); TUVLUZBAHCXFSC-UHFFFAOYSA-N |
c1ccc(cc1)NNc2c3cn[nH]c3ncn2; n1c3c(c(nc 1)NNc2ccccc2)cnn3; N(Nc1ncnc2[nH]ncc12)c 3ccccc3 |
4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine |
1255 | 12S CHEMBL2326358 ZINC000095581143 |
4 | C25 H33 N5 | InChI=1S/C25H33N5/c1-17-1 0-22(29-24(27)12-17)7-5-2 0-14-19(4-3-9-26)15-21(16 -20)6-8-23-11-18(2)13-25( 28)30-23/h10-16H,3-9,26H2 ,1-2H3,(H2,27,29)(H2,28,3 0); TUMIYXWSFLIVFR-UHFFFAOYSA-N |
Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N) n3)c2)c1; Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc 3cc(cc(n3)N)C)CCCN; n1c(N)cc(cc1CCc2cc(c c(c2)CCCN)CCc3nc(N)cc(c3)C)C |
6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine) |
1256 | 12T ZINC000000389863 |
1 | C8 H7 N O4 | InChI=1S/C8H7NO4/c9-6-3-4 (7(10)11)1-2-5(6)8(12)13/ h1-3H,9H2,(H,10,11)(H,12, 13); GPNNOCMCNFXRAO-UHFFFAOYSA-N |
c1cc(c(cc1C(=O)O)N)C(=O)O; O=C(O)c1cc(N) c(C(=O)O)cc1; Nc1cc(ccc1C(O)=O)C(O)=O |
2-aminobenzene-1,4-dicarboxylic acid |
1257 | 12U DB06853 ZINC000039024438 |
3 | C22 H33 N5 O2 | InChI=1S/C22H33N5O2/c23-2 1(24)17-11-9-16(10-12-17) 14-26-22(29)19-8-5-13-27( 19)20(28)15-25-18-6-3-1-2 -4-7-18/h9-12,18-19,25H,1 -8,13-15H2,(H3,23,24)(H,2 6,29)/t19-/m0/s1; BYTJPDBCLWUEBU-IBGZPJMESA-N |
c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3) C(=N)N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C (=O)CNC2CCCCCC2)CCC3; [H]/N=C(/c1ccc(cc1 )CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)\N; NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3C CCCCC3)cc1; NC(=N)c1ccc(CNC(=O)[C@@H]2CC CN2C(=O)CNC3CCCCCC3)cc1 |
N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide; (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide |
1258 | 12V CHEMBL3596221 ZINC000098207912 |
27 | C17 H27 N3 O16 P2 S | InChI=1S/C17H27N3O16P2S/c 1-6(22)18-10-13(26)12(25) 8(4-21)39-16(10)35-38(31, 32)36-37(29,30)33-5-7-11( 24)14(27)15(34-7)20-3-2-9 (23)19-17(20)28/h2-3,7-8, 10-16,21,24-27H,4-5H2,1H3 ,(H,18,22)(H,29,30)(H,31, 32)(H,19,23,28)/t7-,8-,10 -,11-,12-,13-,14-,15-,16+ /m1/s1; JPRVHSQHWXZSNC-UBDZBXRQSA-N |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](S[C@@H] 1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]( [C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O; O= P(OC1SC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O )OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CC(=O)N [CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P](O) (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2 O)N3C=CC(=O)NC3=O; CC(=O)NC1C(C(C(SC1OP( =O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC 3=O)O)O)CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[ C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P] (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N 3C=CC(=O)NC3=O |
(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE |
1259 | 12W ZINC000034850006 |
0 | C6 H10 O3 | InChI=1S/C6H10O3/c7-6(8)9 -5-3-1-2-4-5/h5H,1-4H2,(H ,7,8); AVOZEJJQAGFSRD-UHFFFAOYSA-N |
O=C(O)OC1CCCC1; OC(=O)OC1CCCC1; C1CCC(C1 )OC(=O)O |
cyclopentyl hydrogen carbonate |
1260 | 12X ZINC000098207913 |
0 | C22 H23 Br N4 O5 S | InChI=1S/C22H23BrN4O5S/c1 -10(2)20(28)27-22-26-15(9 -33-22)13-7-17(32-11-6-14 (21(29)30)24-8-11)12-4-5- 16(31-3)18(23)19(12)25-13 /h4-5,7,9-11,14,24H,6,8H2 ,1-3H3,(H,29,30)(H,26,27, 28)/t11-,14+/m1/s1; QSUXZKXMOTVMGR-RISCZKNCSA-N |
CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br )OC)O[C@@H]4C[C@H](NC4)C(=O)O; COc1ccc2c (O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1Br)c4 csc(NC(=O)C(C)C)n4; CC(C)C(=O)Nc1nc(cs1) c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(NC4)C(=O)O ; O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2 )ccc(OC)c3Br)cs4)C(C)C; COc1ccc2c(O[CH]3 CN[CH](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O) C(C)C)n4 |
(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
1261 | 12Y ZINC000098207914 |
0 | C22 H24 N4 O5 S | InChI=1S/C22H24N4O5S/c1-1 1(2)20(27)26-22-25-18(10- 32-22)16-8-19(31-13-7-17( 21(28)29)23-9-13)14-5-4-1 2(30-3)6-15(14)24-16/h4-6 ,8,10-11,13,17,23H,7,9H2, 1-3H3,(H,28,29)(H,25,26,2 7)/t13-,17+/m1/s1; IKWNXRAYNMPEFW-DYVFJYSZSA-N |
COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c 1)c4csc(NC(=O)C(C)C)n4; CC(C)C(=O)Nc1nc( cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](N C4)C(=O)O; COc1ccc2c(O[C@H]3CN[C@@H](C3) C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4; CC (C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC 4CC(NC4)C(=O)O; O=C(Nc4nc(c2nc3c(c(OC1CC (C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C |
(4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
1262 | 12Z CHEMBL2377829 ZINC000095920778 |
1 | C15 H18 N4 O S | InChI=1S/C15H18N4OS/c16-1 4-13(12(20)10-5-4-8-17-9- 10)21-15(19-14)18-11-6-2- 1-3-7-11/h4-5,8-9,11H,1-3 ,6-7,16H2,(H,18,19); GAZJAWWHSQBFHM-UHFFFAOYSA-N |
c1cc(cnc1)C(=O)c2c(nc(s2)NC3CCCCC3)N; Nc 1nc(NC2CCCCC2)sc1C(=O)c3cccnc3; O=C(c1sc (nc1N)NC2CCCCC2)c3cccnc3 |
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone |
1263 | 130 CHEMBL327715 DB01725 ZINC000002047577 |
3 | C20 H16 N4 O | InChI=1S/C20H16N4O/c21-19 (22)13-9-10-16-17(11-13)2 4-20(23-16)15-8-4-7-14(18 (15)25)12-5-2-1-3-6-12/h1 -11,25H,(H3,21,22)(H,23,2 4); LMGQGPVCSYOMNS-UHFFFAOYSA-N |
NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccc cc4; [H]N=C(c1ccc2c(c1)nc([nH]2)c3cccc(c 3O)c4ccccc4)N; Oc4c(c1ccccc1)cccc4c3nc2c c(ccc2n3)C(=[N@H])N; [H]/N=C(\c1ccc2c(c1 )nc([nH]2)c3cccc(c3O)c4ccccc4)/N |
2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1264 | 132 DB03865 |
4 | C21 H17 Cl N3 O | InChI=1S/C21H16ClN3O/c22- 17-11-18-13(9-16(17)21(23 )24)10-19(25-18)15-8-4-7- 14(20(15)26)12-5-2-1-3-6- 12/h1-11,25-26H,(H3,23,24 )/p+1; FEKRWNWZMOSVBX-UHFFFAOYSA-O |
Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O) \C(=[NH2+])N; c1ccc(cc1)c2cccc(c2O)c3cc4 cc(c(cc4[nH]3)Cl)C(=[NH2+])N; NC(=[NH2+] )c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4 |
6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE |
1265 | 133 CHEMBL62836 DB06855 ZINC000005882036 |
1 | C18 H19 F N4 O2 | InChI=1S/C18H19FN4O2/c1-9 (2)8-25-15-5-3-4-10(16(15 )24)18-22-13-6-11(17(20)2 1)12(19)7-14(13)23-18/h3- 7,9,24H,8H2,1-2H3,(H3,20, 21)(H,22,23); NSUDDASMRZSVON-UHFFFAOYSA-N |
[H]N=C(c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)O CC(C)C)N; CC(C)COc1cccc(c1O)c2[nH]c3cc(F )c(cc3n2)C(N)=N; [H]/N=C(\c1cc2c(cc1F)[n H]c(n2)c3cccc(c3O)OCC(C)C)/N; Fc3cc1c(nc (n1)c2cccc(OCC(C)C)c2O)cc3C(=[N@H])N |
6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE |
1266 | 134 DB06856 ZINC000006494961 |
1 | C22 H24 F N3 O2 | InChI=1S/C22H24FN3O2/c1-1 2-5-2-3-7-19(12)28-20-8-4 -6-14(21(20)27)18-10-13-9 -15(22(24)25)16(23)11-17( 13)26-18/h4,6,8-12,19,26- 27H,2-3,5,7H2,1H3,(H3,24, 25)/t12-,19-/m0/s1; HUYQYLFFFNSAAX-BUXKBTBVSA-N |
[H]N=C(c1cc2cc([nH]c2cc1F)c3cccc(c3O)OC4 CCCCC4C)N; Fc1c(cc2c(c1)nc(c2)c4cccc(OC3 CCCCC3C)c4O)C(=[N@H])N; [H]/N=C(\c1cc2cc ([nH]c2cc1F)c3cccc(c3O)O[C@H]4CCCC[C@@H] 4C)/N; C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[ nH]c4cc(F)c(cc4c3)C(N)=N; C[CH]1CCCC[CH] 1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N |
6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE |
1267 | 135 CHEMBL64708 ZINC000003591050 |
3 | C14 H13 N3 O2 | InChI=1S/C14H13N3O2/c15-1 3(16)9-5-7-10(8-6-9)17-14 (19)11-3-1-2-4-12(11)18/h 1-8,18H,(H3,15,16)(H,17,1 9); MYHDBRFFPZXDMX-UHFFFAOYSA-N |
[H]N=C(c1ccc(cc1)NC(=O)c2ccccc2O)N; [H]/ N=C(\c1ccc(cc1)NC(=O)c2ccccc2O)/N; NC(=N )c1ccc(NC(=O)c2ccccc2O)cc1; O=C(c1ccccc1 O)Nc2ccc(C(=[N@H])N)cc2 |
N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE |
1268 | 136 CHEMBL62897 DB06857 ZINC000003591047 |
1 | C15 H13 Cl I N3 O2 | InChI=1S/C15H13ClIN3O2/c1 -7-4-10(13(21)12(17)5-7)1 5(22)20-8-2-3-9(14(18)19) 11(16)6-8/h2-6,21H,1H3,(H 3,18,19)(H,20,22); QKGFTDAISIBIBV-UHFFFAOYSA-N |
[H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C )N; Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N) c(Cl)c2; [H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc (cc(c2O)I)C)/N; Clc1cc(ccc1C(=[N@H])N)NC (=O)c2cc(cc(I)c2O)C |
N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE |
1269 | 137 DB03543 ZINC000002047810 |
19 | C12 H18 N O9 P | InChI=1S/C12H18NO9P/c14-9 (11(16)10(15)6-22-23(19,2 0)21)5-13-8-4-2-1-3-7(8)1 2(17)18/h1-4,9-11,13-16H, 5-6H2,(H,17,18)(H2,19,20, 21)/t9-,10-,11+/m1/s1; AULMJMUNCOBRHC-MXWKQRLJSA-N |
O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O; c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H] (COP(=O)(O)O)O)O)O; O[C@H](CNc1ccccc1C(O )=O)[C@H](O)[C@H](O)CO[P](O)(O)=O; O[CH] (CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O) (O)=O; c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O) (O)O)O)O)O |
1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE |
1270 | 138 DB02794 ZINC000098207915 |
4 | C30 H37 N6 O15 P | InChI=1S/C30H37N6O15P/c31 -29-34-18-6-1-14(9-17(18) 26(43)36-29)10-30(46,16-4 -2-15(3-5-16)25(42)33-19( 28(44)45)7-8-22(38)39)13- 32-11-21(37)35-27-24(41)2 3(40)20(51-27)12-50-52(47 ,48)49/h1-6,9,19-20,23-24 ,27,32,40-41,46H,7-8,10-1 3H2,(H,33,42)(H,35,37)(H, 38,39)(H,44,45)(H2,47,48, 49)(H3,31,34,36,43)/t19-, 20+,23+,24+,27+,30+/m0/s1; QZUCAWXKEZPFBV-PRICPSHJSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C @@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C @H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O )O)O; Nc1nc(O)c2cc(C[C](O)(CNCC(=O)N[CH] 3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ccc (cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)C(Cc2cc c3c(c2)c(nc(n3)N)O)(CNCC(=O)NC4C(C(C(O4) COP(=O)(O)O)O)O)O; O=C(NC1OC(C(O)C1O)COP (=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CC C(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N; Nc1nc( O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H]( CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4 )C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1 |
N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE |
1271 | 139 ZINC000058661292 |
1 | C19 H25 N7 O14 P2 | InChI=1S/C19H25N7O14P2/c2 0-16-13-17(22-6-21-16)26( 7-23-13)18-15(30)14(29)10 (38-18)5-36-41(32,33)40-4 2(34,35)39-8-3-12(37-9(8) 4-27)25-2-1-11(28)24-19(2 5)31/h1-2,6-10,12,14-15,1 8,27,29-30H,3-5H2,(H,32,3 3)(H,34,35)(H2,20,21,22)( H,24,28,31)/t8-,9+,10+,12 +,14+,15+,18+/m0/s1; NGHFJGUDQJTSRY-LNAOLWRRSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[CH]4C[CH](O[CH]4CO)N5C=CC(=O )NC5=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2) C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4C O)N5C=CC(=O)NC5=O)O)O)N; c1nc(c2c(n1)n(c n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@]( =O)(O)O[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H ]4CO)N5C=CC(=O)NC5=O)O)O)N; O=C1C=CN(C(= O)N1)C5OC(CO)C(OP(=O)(O)OP(=O)(O)OCC4OC( n3cnc2c(ncnc23)N)C(O)C4O)C5; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O) (=O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O) NC5=O)[C@@H](O)[C@H]3O |
ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE |
1272 | 13A CHEMBL485481 ZINC000014979157 |
2 | C9 H12 N4 O7 S | InChI=1S/C9H12N4O7S/c14-1 -3-5(15)6(16)9(20-3)13-2- 10-4-7(13)11-21(18,19)12- 8(4)17/h2-3,5-6,9,11,14-1 6H,1H2,(H,12,17)/t3-,5-,6 -,9-/m1/s1; IHLOTZVBEUFDMD-UUOKFMHZSA-N |
OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[ S](=O)(=O)Nc23; OC[C@H]1O[C@H]([C@H](O)[ C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23; c1n c2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)C O)O)O)NS(=O)(=O)NC2=O; O=C3NS(=O)(=O)Nc1 c3ncn1C2OC(CO)C(O)C2O |
7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE |
1273 | 13C ZINC000095920645 |
4 | C17 H20 Cl N O4 | InChI=1S/C17H20ClNO4/c18- 16-12-9-11(20)7-5-3-1-2-4 -6-8-19-17(23)15(12)13(21 )10-14(16)22/h2,4,10,21-2 2H,1,3,5-9H2,(H,19,23)/b4 -2+; VRMUAANRIKUQHN-DUXPYHPUSA-N |
c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O; Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl; Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl |
(5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE |
1274 | 13D CHEMBL174324 ZINC000005828682 |
11 | C3 H10 N2 | InChI=1S/C3H10N2/c4-2-1-3 -5/h1-5H2; XFNJVJPLKCPIBV-UHFFFAOYSA-N |
C(CN)CN; NCCCN | 1,3-DIAMINOPROPANE |
1275 | 13E ZINC000098207916 |
0 | C14 H22 N2 O2 S | InChI=1S/C14H22N2O2S/c1-1 9-8-7-13(14(17)18)16-10-1 2(15)9-11-5-3-2-4-6-11/h2 -6,12-13,16H,7-10,15H2,1H 3,(H,17,18)/t12-,13-/m0/s 1; NHMOMUGXIBIDTK-STQMWFEESA-N |
CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O; CSCC [C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N; O=C(O )C(NCC(N)Cc1ccccc1)CCSC; CSCCC(C(=O)O)NC C(Cc1ccccc1)N; CSCC[C@H](NC[C@@H](N)Cc1c cccc1)C(O)=O |
N-[(2S)-2-amino-3-phenylpropyl]-L-methionine |
1276 | 13F CHEMBL2179384 ZINC000095574451 |
1 | C15 H15 N3 O3 S | InChI=1S/C15H15N3O3S/c1-1 8-10-11-9-13(7-8-14(11)16 -15(18)19)22(20,21)17-12- 5-3-2-4-6-12/h2-9,17H,10H 2,1H3,(H,16,19); MUQCGKPYCUDNMX-UHFFFAOYSA-N |
CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3; CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3; O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3 |
3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide |
1277 | 13H | 0 | C18 H32 O3 | InChI=1/C18H32O3/c1-2-3-1 1-14-17(19)15-12-9-7-5-4- 6-8-10-13-16-18(20)21/h7, 9,12,15,17,19H,2-6,8,10-1 1,13-14,16H2,1H3,(H,20,21 )/b9-7-,15-12+/t17-/m0/s1 /f/h20H; HNICUWMFWZBIFP-ASWMAHLQDH |
CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O; CCCCC[C @@H](\C=C\C=C/CCCCCCCC(=O)O)O; CCCCC[C@H ](O)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCCCCC C/C=C\C=C\C(O)CCCCC; CCCCCC(C=CC=CCCCCCC CC(=O)O)O |
(9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID |
1278 | 13I ZINC000095921250 |
1 | C20 H26 Cl N O6 | InChI=1S/C20H26ClNO6/c1-2 -28-20(27)12-8-6-4-3-5-7- 9-22-19(26)17-13(10-14(12 )23)18(21)16(25)11-15(17) 24/h3,5,11-12,20,24-25,27 H,2,4,6-10H2,1H3,(H,22,26 )/b5-3+/t12-,20+/m0/s1; YLRTXPICDJPGMD-CVRKFZKPSA-N |
CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl )O)O)O; CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c 2c(cc(c(c2CC1=O)Cl)O)O)O; CCO[CH](O)[CH] 1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O; CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O) cc(O)c(Cl)c2CC1=O |
(E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE |
1279 | 13J ZINC000098207917 |
1 | C29 H33 N7 O2 | InChI=1S/C29H33N7O2/c1-4- 24(37)35-14-6-9-23(16-35) 36-28-25(27(30)31-17-32-2 8)26(34-36)20-7-5-8-21(15 -20)29(38)33-22-12-10-19( 11-13-22)18(2)3/h5,7-8,10 -13,15,17-18,23H,4,6,9,14 ,16H2,1-3H3,(H,33,38)(H2, 30,31,32)/t23-/m0/s1; OQUNLLPGZMGVNR-QHCPKHFHSA-N |
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C( =O)Nc5ccc(cc5)C(C)C)c(ncn3)N; CCC(=O)N1C CC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4 )C(C)C)c5c(N)ncnc25; CCC(=O)N1CCC[C@@H]( C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5) C(C)C)c(ncn3)N; CCC(=O)N1CCC[C@@H](C1)n2 nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N )ncnc25; O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3n n(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 |
3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide |
1280 | 13K CHEMBL2017978 ZINC000084633124 |
1 | C20 H23 N7 O3 | InChI=1S/C20H23N7O3/c1-28 -16-4-3-14(9-17(16)29-2)2 4-18-10-15(13-11-22-19(21 )23-12-13)25-20(26-18)27- 5-7-30-8-6-27/h3-4,9-12H, 5-8H2,1-2H3,(H2,21,22,23) (H,24,25,26); AAKJGXGPYVKGQA-UHFFFAOYSA-N |
COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc (nc4)N; n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CC OCC3)c4cnc(nc4)N; COc1ccc(Nc2cc(nc(n2)N3 CCOCC3)c4cnc(N)nc4)cc1OC |
N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine |
1281 | 13L ZINC000098207918 |
1 | C29 H33 N7 O2 | InChI=1S/C29H33N7O2/c1-4- 24(37)35-14-6-9-23(16-35) 36-28-25(27(30)31-17-32-2 8)26(34-36)20-7-5-8-21(15 -20)29(38)33-22-12-10-19( 11-13-22)18(2)3/h5,7-8,10 -13,15,17-18,23H,4,6,9,14 ,16H2,1-3H3,(H,33,38)(H2, 30,31,32)/t23-/m1/s1; OQUNLLPGZMGVNR-HSZRJFAPSA-N |
CCC(=O)N1CCC[C@H](C1)n2nc(c3cccc(c3)C(=O )Nc4ccc(cc4)C(C)C)c5c(N)ncnc25; CCC(=O)N 1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5cc c(cc5)C(C)C)c(ncn3)N; CCC(=O)N1CCC[CH](C 1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c 5c(N)ncnc25; CCC(=O)N1CCC[C@H](C1)n2c3c( c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(n cn3)N; O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn( c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 |
3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide |
1282 | 13M CHEMBL1956149 ZINC000073313429 |
1 | C30 H27 N O4 | InChI=1S/C30H27NO4/c1-3-1 9(30(33)34)15-18-7-14-26( 35-2)23(16-18)17-31-29(32 )25-13-11-22-9-8-20-5-4-6 -21-10-12-24(25)28(22)27( 20)21/h4-14,16,19H,3,15,1 7H2,1-2H3,(H,31,32)(H,33, 34)/t19-/m0/s1; WXYOTFKPGLXJBW-IBGZPJMESA-N |
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cc cc5ccc2c3c45)c1)C(O)=O; CCC(Cc1ccc(c(c1) CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O) O; CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4c ccc5ccc2c3c45)c1)C(O)=O; CC[C@@H](Cc1ccc (c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC )C(=O)O; O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(= O)c5c2c4c3c(cc2)cccc3ccc4cc5 |
(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid |
1283 | 13N ZINC000103521359 |
1 | C25 H27 Cl N2 O5 | InChI=1S/C25H27ClN2O5/c26 -23-18-13-19(29)17(24(32) 28-15-16-9-5-4-6-10-16)11 -7-2-1-3-8-12-27-25(33)22 (18)20(30)14-21(23)31/h1, 3-6,9-10,14,17,30-31H,2,7 -8,11-13,15H2,(H,27,33)(H ,28,32)/b3-1+/t17-/m1/s1; POTAVWZRFSZHOW-XKKXFUJGSA-N |
c1ccc(cc1)CNC(=O)[C@@H]2CCC\C=C\CCNC(=O) c3c(cc(c(c3CC2=O)Cl)O)O; Oc1cc(O)c2C(=O) NCCC=CCCC[CH](C(=O)Cc2c1Cl)C(=O)NCc3cccc c3; c1ccc(cc1)CNC(=O)C2CCCC=CCCNC(=O)c3c (cc(c(c3CC2=O)Cl)O)O; Oc1cc(O)c2C(=O)NCC /C=C/CCC[C@H](C(=O)Cc2c1Cl)C(=O)NCc3cccc c3 |
(5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE |
1284 | 13P CHEMBL1161998 DB04326 ZINC000024492326 |
1 | C3 H7 O6 P | InChI=1S/C3H7O6P/c4-1-3(5 )2-9-10(6,7)8/h4H,1-2H2,( H2,6,7,8); GNGACRATGGDKBX-UHFFFAOYSA-N |
O=P(O)(O)OCC(=O)CO; OCC(=O)CO[P](O)(O)=O ; C(C(=O)COP(=O)(O)O)O |
1,3-DIHYDROXYACETONEPHOSPHATE |
1285 | 13Q CHEMBL2177813 ZINC000095576270 |
1 | C23 H23 Cl2 N O3 | InChI=1S/C23H23Cl2NO3/c24 -18-8-6-15(7-9-18)22-20(1 6-2-1-3-19(25)10-16)11-17 (12-21(27)28)23(29)26(22) 13-14-4-5-14/h1-3,6-10,14 ,17,20,22H,4-5,11-13H2,(H ,27,28)/t17-,20-,22-/m1/s 1; OMAPWASVHLHIRY-NQSCKRDGSA-N |
OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3c cc(Cl)cc3)c4cccc(Cl)c4; OC(=O)C[C@H]1C[C @@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4 cccc(Cl)c4; c1cc(cc(c1)Cl)C2CC(C(=O)N(C2 c3ccc(cc3)Cl)CC4CC4)CC(=O)O; O=C(O)CC4C( =O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c 3)C4; c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N ([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O |
[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid |
1286 | 13R ZINC000008219595 |
1 | C18 H32 O4 | InChI=1S/C18H32O4/c1-2-3- 11-14-17(22-21)15-12-9-7- 5-4-6-8-10-13-16-18(19)20 /h7,9,12,15,17,21H,2-6,8, 10-11,13-14,16H2,1H3,(H,1 9,20)/b9-7-,15-12+/t17-/m 1/s1; JDSRHVWSAMTSSN-PIHGWCCBSA-N |
CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O; CCCCC[ C@H](\C=C\C=C/CCCCCCCC(=O)O)OO; CCCCC[C@ @H](OO)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCC CCCC/C=C\C=C\C(OO)CCCCC; CCCCCC(C=CC=CCC CCCCCC(=O)O)OO |
13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID |
1287 | 13S CHEMBL1229641 ZINC000008219593 |
1 | C18 H32 O4 | InChI=1S/C18H32O4/c1-2-3- 11-14-17(22-21)15-12-9-7- 5-4-6-8-10-13-16-18(19)20 /h7,9,12,15,17,21H,2-6,8, 10-11,13-14,16H2,1H3,(H,1 9,20)/b9-7-,15-12+/t17-/m 0/s1; JDSRHVWSAMTSSN-IRQZEAMPSA-N |
CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)OO; C CCCC[CH](OO)C=CC=CCCCCCCCC(O)=O; CCCCC[C @H](OO)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCC CCCC/C=C\C=C\C(OO)CCCCC; CCCCCC(C=CC=CCC CCCCCC(=O)O)OO |
13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID |
1288 | 13T ZINC000095628103 |
1 | C32 H50 O10 | InChI=1S/C32H50O10/c1-10- 11-17(3)30-32(8,42-30)29( 38)22-15-41-31(39)27(37)2 8(40-9)21(7)26(36)20(6)24 (34)19(5)14-18(4)23(33)13 -12-16(2)25(22)35/h10-11, 14,16-18,20-22,24,27-30,3 4,37-38H,12-13,15H2,1-9H3 /b11-10-,19-14+/t16-,17+, 18+,20-,21-,22+,24+,27-,2 8+,29+,30-,32-/m1/s1; YTOSLGBJMGPGPA-AYJAMTIUSA-N |
C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([ C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@ @H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O )C)C)/C)O)C)C)OC)O)O; CO[CH]1[CH](C)C(=O )[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C) C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[ CH]2[CH](C)C=CC)C; CC=CC(C)C1C(O1)(C)C(C 2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2 =O)C)C)C)O)C)C)OC)O)O; CO[C@H]1[C@H](C)C (=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O) CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C @H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C ; O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C) C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C )C)C |
13-DEOXYTEDANOLIDE |
1289 | 13U DB06858 ZINC000039025304 |
2 | C23 H35 N5 O2 | InChI=1S/C23H35N5O2/c24-2 2(25)18-12-10-17(11-13-18 )15-27-23(30)20-9-6-14-28 (20)21(29)16-26-19-7-4-2- 1-3-5-8-19/h10-13,19-20,2 6H,1-9,14-16H2,(H3,24,25) (H,27,30)/t20-/m0/s1; MMLOIDMSBRJZAE-FQEVSTJZSA-N |
c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3 )C(=N)N; NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C( =O)CNC3CCCCCCC3)cc1; NC(=N)c1ccc(CNC(=O) [C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1; [H]/N =C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CN C3CCCCCCC3)\N; O=C(NCc1ccc(C(=[N@H])N)cc 1)C3N(C(=O)CNC2CCCCCCC2)CCC3 |
N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide; (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide |
1290 | 13V CHEMBL2334589 ZINC000095589262 |
4 | C20 H22 N4 O3 | InChI=1S/C20H22N4O3/c1-20 (2,25)7-6-13-4-5-16-14(10 -13)15(11-22-16)18-17(27- 9-8-26-3)12-23-19(21)24-1 8/h4-5,10-12,22,25H,8-9H2 ,1-3H3,(H2,21,23,24); ZZIZLABGKZWVAW-UHFFFAOYSA-N |
COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C )(C)O; O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C) C)ccc1nc2)N; CC(C)(C#Cc1ccc2c(c1)c(c[nH] 2)c3c(cnc(n3)N)OCCOC)O |
4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol |
1291 | 13W CHEMBL2151138 ZINC000035965205 |
2 | C17 H16 N4 O S | InChI=1S/C17H16N4OS/c1-17 (8-15(22)21(2)16(19)20-17 )14-7-13(10-23-14)12-5-3- 4-11(6-12)9-18/h3-7,10H,8 H2,1-2H3,(H2,19,20)/t17-/ m0/s1; MLNWGLXMDFUREO-KRWDZBQOSA-N |
CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3 )C#N; CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c 3cccc(c3)C#N; [H]/N=C/1\N[C@](CC(=O)N1C) (C)c2cc(cs2)c3cccc(c3)C#N; CC1(CC(=O)N(C (=N)N1)C)c2cc(cs2)c3cccc(c3)C#N; O=C3N(C (=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3) C |
3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile |
1292 | 13X CHEMBL473159 DB12944 ZINC000000391883 |
11 | C6 H6 O3 | InChI=1S/C6H6O3/c7-4-1-5( 8)3-6(9)2-4/h1-3,7-9H; QCDYQQDYXPDABM-UHFFFAOYSA-N |
Oc1cc(O)cc(O)c1; c1c(cc(cc1O)O)O | benzene-1,3,5-triol; Phloroglucinol |
1293 | 13Y CHEMBL2179275 ZINC000095572257 |
2 | C28 H32 Cl N3 O5 | InChI=1S/C28H32ClN3O5/c1- 17(2)12-24(31-11-5-7-21(1 6-31)32-15-18(3)26(33)30- 28(32)36)19-9-10-23(27(34 )35)25(13-19)37-22-8-4-6- 20(29)14-22/h4,6,8-10,13- 15,17,21,24H,5,7,11-12,16 H2,1-3H3,(H,34,35)(H,30,3 3,36)/t21-,24+/m0/s1; DUMBOKZAFBZKLT-XUZZJYLKSA-N |
CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2 =O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3; CC1= CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C )c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O; CC(C)C [C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O )c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3; O=C(O) c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C( =O)NC3=O)C)C4)CC(C)C; CC1=CN(C(=O)NC1=O) C2CCCN(C2)C(CC(C)C)c3ccc(c(c3)Oc4cccc(c4 )Cl)C(=O)O |
2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
1294 | 13Z CHEMBL1229644 ZINC000038965465 |
4 | C17 H29 F N4 O4 | InChI=1S/C17H29FN4O4/c1-1 6(2,3)15-21-20-14(26-15)1 3(25)11-6-10(18)8-22(11)1 2(24)7-19-17(4,5)9-23/h10 -11,13,19,23,25H,6-9H2,1- 5H3/t10-,11-,13+/m0/s1; PHTMASAWZAGGEK-GMXVVIOVSA-N |
FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2 )C(C)(C)C; CC(C)(C)c1nnc(o1)[C@@H]([C@@H ]2C[C@@H](CN2C(=O)CNC(C)(C)CO)F)O; CC(C) (C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C (=O)CNC(C)(C)CO; CC(C)(C)c1nnc(o1)C(C2CC (CN2C(=O)CNC(C)(C)CO)F)O; CC(C)(C)c1oc(n n1)[CH](O)[CH]2C[CH](F)CN2C(=O)CNC(C)(C) CO |
2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol |
1295 | 140 CHEMBL226117 DB03440 ZINC000008689962 |
13 | C18 H35 N O3 | InChI=1S/C18H35NO3/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 14-15-17(20)19-16-18(21)2 2/h2-16H2,1H3,(H,19,20)(H ,21,22); KVTFEOAKFFQCCX-UHFFFAOYSA-N |
O=C(NCC(=O)O)CCCCCCCCCCCCCCC; CCCCCCCCCC CCCCCC(=O)NCC(=O)O; CCCCCCCCCCCCCCCC(=O) NCC(O)=O |
N-PALMITOYLGLYCINE; N-HEXADECANOYLGLYCINE |
1296 | 141 CHEMBL859 DB05262 ZINC000084462581 |
8 | C5 H4 N4 O2 | InChI=1S/C5H4N4O2/c10-4-2 -1-6-9-3(2)7-5(11)8-4/h1H ,(H3,6,7,8,9,10,11); HXNFUBHNUDHIGC-UHFFFAOYSA-N |
O=C1N=C2C(C(=O)N1)=CNN2; C1=C2C(=NC(=O)N C2=O)NN1; O=C1NC(=O)C2=CNNC2=N1 |
Oxypurinol; Alloxanthine |
1297 | 142 CHEMBL1201236 DB00190 ZINC000019168887 |
7 | C10 H14 N2 O4 | InChI=1S/C10H14N2O4/c1-10 (12-11,9(15)16)5-6-2-3-7( 13)8(14)4-6/h2-4,12-14H,5 ,11H2,1H3,(H,15,16)/t10-/ m0/s1; TZFNLOMSOLWIDK-JTQLQIEISA-N |
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O; O=C(O )C(NN)(Cc1cc(O)c(O)cc1)C; C[C](Cc1ccc(O) c(O)c1)(NN)C(O)=O; CC(Cc1ccc(c(c1)O)O)(C (=O)O)NN; C[C@](Cc1ccc(c(c1)O)O)(C(=O)O) NN |
CARBIDOPA; KINSON; 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID |
1298 | 143 DB01974 ZINC000006361271 |
0 | C8 H13 N3 O5 S | InChI=1S/C8H13N3O5S/c9-3( 7(12)13)2-17-5-1-4(16-11- 5)6(10)8(14)15/h1,3,5-6,1 1H,2,9-10H2,(H,12,13)(H,1 4,15)/t3-,5+,6-/m0/s1; BKLXHXYNMPKLBR-LFRDXLMFSA-N |
C1=C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C (=O)O)N; N[C@@H](CS[C@H]1NOC(=C1)[C@H](N )C(O)=O)C(O)=O; N[CH](CS[CH]1NOC(=C1)[CH ](N)C(O)=O)C(O)=O; O=C(O)C(C=1ONC(SCC(N) C(=O)O)C=1)N; C1=C(ONC1SCC(C(=O)O)N)C(C( =O)O)N |
S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE; 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID |
1299 | 144 DB03570 |
0 | C4 H12 N O3 | InChI=1S/C4H12NO3/c1-5(2- 6,3-7)4-8/h6-8H,2-4H2,1H3 /q+1; DRDCQJADRSJFFD-UHFFFAOYSA-N |
OC[N+](C)(CO)CO; C[N+](CO)(CO)CO | TRIS-HYDROXYMETHYL-METHYL-AMMONIUM |
1300 | 145 CHEMBL1229648 DB01920 ZINC000003860652 |
15 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-4-2-1-3-6(7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12-/m1/s1; KUWPCJHYPSUOFW-YBXAARCKSA-N |
[O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)ccc c2; c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O 2)CO)O)O)O; c1ccc(c(c1)[N+](=O)[O-])O[C@ H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O; OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[ C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](Oc 2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
2-nitrophenyl beta-D-galactopyranoside; 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 2-nitrophenyl beta-D-galactoside; 2-nitrophenyl D-galactoside; 2-nitrophenyl galactoside |
1301 | 146 CHEMBL11266 DB02729 ZINC000085548773 |
4 | C49 H44 N8 O5 | InChI=1S/C49H44N8O5/c58-4 3-41(27-31-13-3-1-4-14-31 )56(29-33-17-11-19-35(25- 33)45(60)54-47-50-37-21-7 -8-22-38(37)51-47)49(62)5 7(42(44(43)59)28-32-15-5- 2-6-16-32)30-34-18-12-20- 36(26-34)46(61)55-48-52-3 9-23-9-10-24-40(39)53-48/ h1-26,41-44,58-59H,27-30H 2,(H2,50,51,54,60)(H2,52, 53,55,61)/t41-,42-,43+,44 +/m1/s1; UWSVAGUSMAEUKO-QHQGJXSCSA-N |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3c ccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6 cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[C@@H]1Cc 9ccccc9; O[CH]1[CH](O)[CH](Cc2ccccc2)N(C c3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N( Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[CH]1C c9ccccc9; O=C(Nc1nc2ccccc2n1)c3cc(ccc3)C N5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6 )Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9; c1ccc(c c1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4 [nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8 ccccc8n7)Cc9ccccc9)O)O; c1ccc(cc1)C[C@@H ]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3 )C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O) Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O |
[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE]; SD146 |
1302 | 147 CHEMBL157265 DB02632 ZINC000003956718 |
19 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12-/m1/s1; IFBHRQDFSNCLOZ-YBXAARCKSA-N |
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O) [C@H](O)[C@@H](O)[C@H]1O; [O-][N+](=O)c2 ccc(OC1OC(C(O)C(O)C1O)CO)cc2; c1cc(ccc1[ N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C @H](O2)CO)O)O)O; c1cc(ccc1[N+](=O)[O-])O C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
4-nitrophenyl beta-D-galactopyranoside; 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 4-nitrophenyl beta-D-galactoside; 4-nitrophenyl D-galactoside; 4-nitrophenyl galactoside |
1303 | 148 | 0 | C8 H19 N O5 | InChI=1/C8H19NO5/c10-3-1- 9(2-4-11)8(5-12,6-13)7-14 /h10-14H,1-7H2; OWMVSZAMULFTJU-UHFFFAOYAD |
C(CO)N(CCO)C(CO)(CO)CO; OCCN(C(CO)(CO)CO )CCO; OCCN(CCO)C(CO)(CO)CO |
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL |
1304 | 149 DB01885 ZINC000003881805 |
32 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 5,7-10H,1H2/t2-,3+,4+,5-/ m1/s1; PHOQVHQSTUBQQK-MGCNEYSASA-N |
OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O; C([C@ @H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O; O=C1OC(CO)C(O)C(O)C1O; C(C1C(C(C(C(=O)O 1)O)O)O)O; OC[C@H]1OC(=O)[C@H](O)[C@@H]( O)[C@H]1O |
D-galactonolactone; (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one |
1305 | 14A CHEMBL123440 DB06859 ZINC000032304132 |
1 | C19 H27 Cl N4 O3 | InChI=1S/C19H27ClN4O3/c1- 2-8-24(16-6-3-4-7-16)18(2 5)14-11-15(20)13-17(12-14 )26-9-5-10-27-23-19(21)22 /h2,11-13,16H,1,3-10H2,(H 4,21,22,23); XWIUMAPBZWNFNV-UHFFFAOYSA-N |
O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H]) N)cc(Cl)c2; C=CCN(C1CCCC1)C(=O)c2cc(cc(c 2)Cl)OCCCONC(=N)N; NC(=N)NOCCCOc1cc(Cl)c c(c1)C(=O)N(CC=C)C2CCCC2 |
N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE |
1306 | 14B CHEMBL1459243 ZINC000000154792 |
6 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-5-3- 6(2)8(10)7(4-5)9(11)12/h3 -4H,10H2,1-2H3,(H,11,12); GIMYRAQQQBFFFJ-UHFFFAOYSA-N |
O=C(O)c1cc(cc(c1N)C)C; Cc1cc(c(c(c1)C(=O )O)N)C; Cc1cc(C)c(N)c(c1)C(O)=O |
2-amino-3,5-dimethylbenzoic acid |
1307 | 14C CHEMBL1229651 DB06860 ZINC000039047805 |
2 | C14 H9 Cl N2 O2 | InChI=1S/C14H9ClN2O2/c1-8 -3-2-4-10-12(8)14(19)17(1 3(10)18)9-5-6-16-11(15)7- 9/h2-7H,1H3; YDJMWNHJNJVVMM-UHFFFAOYSA-N |
Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12; Cl c1nccc(c1)N3C(=O)c2cccc(c2C3=O)C; Cc1ccc c2c1C(=O)N(C2=O)c3ccnc(c3)Cl |
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione |
1308 | 14D ZINC000095576357 |
1 | C24 H24 F3 N3 O3 | InChI=1S/C24H24F3N3O3/c1- 16-13-30(23(32)28-22(16)3 1)19-7-4-10-29(15-19)14-1 7-5-2-8-20(11-17)33-21-9- 3-6-18(12-21)24(25,26)27/ h2-3,5-6,8-9,11-13,19H,4, 7,10,14-15H2,1H3,(H,28,31 ,32)/t19-/m0/s1; OVDFDRSJZJQKLN-IBGZPJMESA-N |
CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C (F)(F)F)c3)C(=O)NC1=O; CC1=CN([C@H]2CCCN (C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O) NC1=O; CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cc cc(c3)Oc4cccc(c4)C(F)(F)F; CC1=CN(C(=O)N C1=O)[C@H]2CCCN(C2)Cc3cccc(c3)Oc4cccc(c4 )C(F)(F)F; FC(F)(F)c4cc(Oc1cc(ccc1)CN3CC CC(N2C=C(C(=O)NC2=O)C)C3)ccc4 |
5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione |
1309 | 14E ZINC000098207919 |
0 | C19 H17 Br N O5 P | InChI=1S/C19H17BrNO5P/c20 -15-6-8-17(9-7-15)27(24,2 5)12-14(19(22)23)10-16-11 -18(21-26-16)13-4-2-1-3-5 -13/h1-9,11,14H,10,12H2,( H,22,23)(H,24,25)/t14-/m1 /s1; YMPWYPMPNHEEBQ-CQSZACIVSA-N |
c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)B r)O)C(=O)O; OC(=O)[C@H](Cc1onc(c1)c2cccc c2)C[P](O)(=O)c3ccc(Br)cc3; OC(=O)[CH](C c1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc 3; c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3cc c(cc3)Br)O)C(=O)O; Brc1ccc(cc1)P(=O)(O)C C(C(=O)O)Cc3onc(c2ccccc2)c3 |
(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid |
1310 | 14F ZINC000000154784 |
1 | C9 H11 N O4 | InChI=1S/C9H11NO4/c1-13-7 -3-5(9(11)12)6(10)4-8(7)1 4-2/h3-4H,10H2,1-2H3,(H,1 1,12); HJVAVGOPTDJYOJ-UHFFFAOYSA-N |
COc1cc(N)c(cc1OC)C(O)=O; O=C(O)c1c(cc(OC )c(OC)c1)N; COc1cc(c(cc1OC)N)C(=O)O |
2-amino-4,5-dimethoxybenzoic acid |
1311 | 14H CHEMBL123985 ZINC000043362162 |
2 | C24 H41 N O3 | InChI=1S/C24H41NO3/c1-2-3 -4-5-6-7-8-9-10-11-15-18- 24(28)25-22(20-26)19-23(2 7)21-16-13-12-14-17-21/h1 2-14,16-17,22-23,26-27H,2 -11,15,18-20H2,1H3,(H,25, 28)/t22-,23-/m1/s1; MWVNSXPNTJYJDR-DHIUTWEWSA-N |
CCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccc cc1; CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H ](O)c1ccccc1; CCCCCCCCCCCCCC(=O)NC(CC(c1 ccccc1)O)CO; O=C(NC(CC(O)c1ccccc1)CO)CCC CCCCCCCCCC; CCCCCCCCCCCCCC(=O)N[C@H](C[C @H](c1ccccc1)O)CO |
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide |
1312 | 14I ZINC000044460278 |
1 | C16 H8 O6 | InChI=1S/C16H8O6/c17-15(1 8)12-5-8-10(21-12)3-1-7-2 -4-11-9(14(7)8)6-13(22-11 )16(19)20/h1-6H,(H,17,18) (H,19,20); KPCHRAXFURQEBV-UHFFFAOYSA-N |
c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O )O; O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(= O)O)c4; OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1) C(O)=O |
naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid |
1313 | 14J ZINC000000066017 |
1 | C5 H3 Br O3 | InChI=1S/C5H3BrO3/c6-4-2- 1-3(9-4)5(7)8/h1-2H,(H,7, 8); YVTQHZDUDUCGRD-UHFFFAOYSA-N |
c1cc(oc1C(=O)O)Br; O=C(O)c1oc(Br)cc1; OC (=O)c1oc(Br)cc1 |
5-bromofuran-2-carboxylic acid |
1314 | 14K CHEMBL2170081 |
1 | C22 H28 F N9 O3 S | InChI=1S/C22H28FN9O3S/c1- 13(31-5-7-32(8-6-31)36(4, 33)34)15-9-17(20-27-14(2) 28-22(24)30-20)19(25-11-1 5)29-16-10-18(23)21(35-3) 26-12-16/h9-13H,5-8H2,1-4 H3,(H,25,29)(H2,24,27,28, 30)/t13-/m1/s1; KUGIFHQBIIHRIZ-CYBMUJFWSA-N |
COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C) N4CCN(CC4)[S](C)(=O)=O)cc1F; Cc1nc(nc(n1 )N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(C C4)S(=O)(=O)C; Cc1nc(nc(n1)N)c2cc(cnc2Nc 3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)( =O)C; O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N) C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C; COc1nc c(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CC N(CC4)[S](C)(=O)=O)cc1F |
4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine |
1315 | 14L ZINC000095920910 |
0 | C24 H18 O3 | InChI=1S/C24H18O3/c25-19- 11-17-18(23(26)24(19)27)1 0-13-9-8-12-4-3-7-15-14-5 -1-2-6-16(14)22(17)21(13) 20(12)15/h1-10,19,23-27H, 11H2/t19-,23-,24-/m0/s1; HWQNIRBJKZENJU-IGKWTDBASA-N |
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C (C6)O)O)O; O[CH]1Cc2c(cc3ccc4cccc5c6cccc c6c2c3c45)[CH](O)[CH]1O; OC6c3c(c2c1cccc c1c5c4c2c(c3)ccc4ccc5)CC(O)C6O; O[C@H]1C c2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H](O) [C@H]1O; c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5 cc4)[C@@H]([C@H]([C@H](C6)O)O)O |
(11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol |
1316 | 14M CHEMBL2153191 DB14875 ZINC000095575356 |
2 | C22 H33 N3 O3 S | InChI=1S/C22H33N3O3S/c1-2 -13-29-22-18(21(28)23-17- 8-4-3-5-9-17)10-11-19(24- 22)25-12-6-7-16(15-25)14- 20(26)27/h10-11,16-17H,2- 9,12-15H2,1H3,(H,23,28)(H ,26,27)/t16-/m0/s1; NCDZABJPWMBMIQ-INIZCTEOSA-N |
CCCSc1c(ccc(n1)N2CCCC(C2)CC(=O)O)C(=O)NC 3CCCCC3; CCCSc1c(ccc(n1)N2CCC[C@H](C2)CC (=O)O)C(=O)NC3CCCCC3; O=C(O)CC3CCCN(c2nc (SCCC)c(C(=O)NC1CCCCC1)cc2)C3; CCCSc1nc( ccc1C(=O)NC2CCCCC2)N3CCC[CH](C3)CC(O)=O; CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H]( C3)CC(O)=O |
{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid |
1317 | 14N CHEMBL2326882 ZINC000000158905 |
2 | C12 H16 N2 O2 | InChI=1S/C12H16N2O2/c1-13 -6-8-14(9-7-13)11-4-2-10( 3-5-11)12(15)16/h2-5H,6-9 H2,1H3,(H,15,16); UCFZVQHKTRSZMM-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(cc2)C(O)=O; CN1CCN(CC1) c2ccc(cc2)C(=O)O; O=C(O)c1ccc(cc1)N2CCN( C)CC2 |
4-(4-methylpiperazin-1-yl)benzoic acid |
1318 | 14O CHEMBL555457 ZINC000000388684 |
3 | C8 H6 F N | InChI=1S/C8H6FN/c9-7-1-2- 8-6(5-7)3-4-10-8/h1-5,10H; ODFFPRGJZRXNHZ-UHFFFAOYSA-N |
Fc1ccc2[nH]ccc2c1; Fc1cc2c(cc1)ncc2; c1c c2c(cc[nH]2)cc1F |
5-fluoro-1H-indole |
1319 | 14Q ZINC000095921193 |
4 | C23 H22 N4 O3 | InChI=1S/C23H22N4O3/c1-3- 19-18(22(24)27-23(25)26-1 9)6-4-5-14-9-16(11-17(10- 14)28-2)15-7-8-20-21(12-1 5)30-13-29-20/h7-12H,3,5, 13H2,1-2H3,(H4,24,25,26,2 7); DEWBMLVREOXAJX-UHFFFAOYSA-N |
O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc( nc4N)N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(OC)c c(c2)c3ccc4OCOc4c3; CCc1c(c(nc(n1)N)N)C# CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4 |
5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine |
1320 | 14R CHEMBL2322437 ZINC000095580780 |
1 | C31 H27 N7 O | InChI=1S/C31H27N7O/c1-2-2 8-32-26-16-17-37(19-20-8- 4-3-5-9-20)31(39)29(26)38 (28)27-15-13-22-18-21(12- 14-24(22)27)23-10-6-7-11- 25(23)30-33-35-36-34-30/h 3-12,14,16-18,27H,2,13,15 ,19H2,1H3,(H,33,34,35,36) /t27-/m0/s1; QAYQVTMHUMLSNG-MHZLTWQESA-N |
CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc 5cc(ccc45)c6ccccc6c7[nH]nnn7; CCc1nc2C=C N(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c 6ccccc6c7[nH]nnn7; O=C1N(C=Cc2nc(n(c12)C 6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7cccc c7; CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6 [nH]nnn6)C(=O)N(C=C2)Cc7ccccc7; CCc1nc2c (n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6 )C(=O)N(C=C2)Cc7ccccc7 |
5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one |
1321 | 14S CHEMBL2312301 ZINC000095597132 |
1 | C25 H34 N6 O3 | InChI=1S/C25H34N6O3/c1-34 -21-11-5-2-8-18(21)16-27- 25-28-17-20(23(30-25)29-1 9-9-3-4-10-19)24(33)26-13 -7-15-31-14-6-12-22(31)32 /h2,5,8,11,17,19H,3-4,6-7 ,9-10,12-16H2,1H3,(H,26,3 3)(H2,27,28,29,30); ZXZLVQGNVOKCAS-UHFFFAOYSA-N |
COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(N C4CCCC4)n2; COc1ccccc1CNc2ncc(c(n2)NC3CC CC3)C(=O)NCCCN4CCCC4=O; O=C4N(CCCNC(=O)c 2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4 |
4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
1322 | 14T ZINC000058632992 |
2 | C14 H15 F4 N O6 | InChI=1S/C14H15F4NO6/c15- 6-2-1-5(3-7(6)16)24-14-9( 19-13(23)12(17)18)11(22)1 0(21)8(4-20)25-14/h1-3,8- 12,14,20-22H,4H2,(H,19,23 )/t8-,9-,10-,11-,14-/m1/s 1; YFQSDCPFGCAUBD-GOBQNSBTSA-N |
OC[C@H]1O[C@@H](Oc2ccc(F)c(F)c2)[C@H](NC (=O)C(F)F)[C@@H](O)[C@@H]1O; OC[CH]1O[CH ](Oc2ccc(F)c(F)c2)[CH](NC(=O)C(F)F)[CH]( O)[CH]1O; c1cc(c(cc1OC2C(C(C(C(O2)CO)O)O )NC(=O)C(F)F)F)F; c1cc(c(cc1O[C@H]2[C@@H ]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C(F )F)F)F; FC(F)C(=O)NC2C(O)C(O)C(OC2Oc1cc( F)c(F)cc1)CO |
3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucopyranoside; 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucoside; 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-D-glucoside; 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-glucoside |
1323 | 14U ZINC000098207921 |
2 | C19 H36 O3 | InChI=1S/C19H36O3/c1-3-4- 5-6-7-8-9-10-11-12-13-14- 15-16-18(20)17(2)19(21)22 /h17H,3-16H2,1-2H3,(H,21, 22)/t17-/m0/s1; CTAVBSJDGRRDNY-KRWDZBQOSA-N |
O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C; CCCCCCCC CCCCCCCC(=O)[CH](C)C(O)=O; CCCCCCCCCCCCC CCC(=O)[C@H](C)C(O)=O; CCCCCCCCCCCCCCCC( =O)C(C)C(=O)O |
(2S)-2-methyl-3-oxooctadecanoic acid |
1324 | 14V ZINC000103521405 |
2 | C20 H36 O4 | InChI=1S/C20H36O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-18(21)16-19(22)17-20 (23)24/h2-17H2,1H3,(H,23, 24); DAKTXSDZCYKITO-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)O; CCCCC CCCCCCCCCCC(=O)CC(=O)CC(O)=O; O=C(CC(=O) CC(=O)O)CCCCCCCCCCCCCCC |
3,5-dioxoicosanoic acid |
1325 | 14W CHEMBL107251 DB02044 ZINC000003870614 |
5 | C10 H15 N3 | InChI=1S/C10H15N3/c1-8(12 )13-7-10-4-2-3-9(5-10)6-1 1/h2-5H,6-7,11H2,1H3,(H2, 12,13); RODUKNYOEVZQPR-UHFFFAOYSA-N |
CC(=N)NCc1cccc(CN)c1; [N@H]=C(NCc1cccc(c 1)CN)C; [H]N=C(C)NCc1cccc(c1)CN; [H]/N=C (/C)\NCc1cccc(c1)CN |
N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE |
1326 | 14X CHEMBL2179382 ZINC000095574527 |
1 | C13 H17 N3 O3 S | InChI=1S/C13H17N3O3S/c1-1 5-9-10-8-11(4-5-12(10)14- 13(15)17)20(18,19)16-6-2- 3-7-16/h4-5,8H,2-3,6-7,9H 2,1H3,(H,14,17); JPBCSPCBFLTTPI-UHFFFAOYSA-N |
CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3; C N1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3; O=S( =O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3 |
3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one |
1327 | 14Y ZINC000008218511 |
0 | C19 H36 O2 | InChI=1S/C19H36O2/c1-3-4- 5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19(20)21-2/h1 0-11H,3-9,12-18H2,1-2H3/b 11-10+; QYDYPVFESGNLHU-ZHACJKMWSA-N |
CCCCCCCC/C=C/CCCCCCCC(=O)OC; CCCCCCCCC=C CCCCCCCC(=O)OC |
METHYL(E)-OCTADEC-9-ENOATE |
1328 | 14Z CHEMBL2179383 ZINC000095572222 |
1 | C11 H15 N3 O3 S | InChI=1S/C11H15N3O3S/c1-3 -12-18(16,17)9-4-5-10-8(6 -9)7-14(2)11(15)13-10/h4- 6,12H,3,7H2,1-2H3,(H,13,1 5); AUPWODYXIHOKFV-UHFFFAOYSA-N |
O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)NCC; CCNS( =O)(=O)c1ccc2c(c1)CN(C(=O)N2)C; CCN[S](= O)(=O)c1ccc2NC(=O)N(C)Cc2c1 |
N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide |
1329 | 150 CHEMBL1229654 DB03180 ZINC000000153351 |
1 | C8 H12 N2 | InChI=1S/C8H12N2/c1-5-3-7 (9)8(10)4-6(5)2/h3-4H,9-1 0H2,1-2H3; XSZYBMMYQCYIPC-UHFFFAOYSA-N |
Cc1cc(N)c(N)cc1C; Cc1cc(c(cc1C)N)N; Nc1c c(c(cc1N)C)C |
4,5-DIMETHYL-1,2-PHENYLENEDIAMINE |
1330 | 151 ZINC000031976729 |
2 | C19 H30 N4 O6 S | InChI=1S/C19H30N4O6S/c1-1 2(2)16(19(25)26)17-13(21- 30(3,27)28)6-9-23(17)18(2 4)14-11-29-15(20-14)10-22 -7-4-5-8-22/h11-13,16-17, 21H,4-10H2,1-3H3,(H,25,26 )/t13-,16+,17-/m1/s1; PWBJTGRBTWYVSH-XOKHGSTOSA-N |
CC(C)C(C1C(CCN1C(=O)c2coc(n2)CN3CCCC3)NS (=O)(=O)C)C(=O)O; CC(C)[C@@H]([C@H]1[C@@ H](CCN1C(=O)c2coc(n2)CN3CCCC3)NS(=O)(=O) C)C(=O)O; CC(C)[CH]([CH]1[CH](CCN1C(=O)c 2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(O)=O; C C(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(C N3CCCC3)n2)N[S](C)(=O)=O)C(O)=O; O=C(O)C (C(C)C)C3N(C(=O)c1nc(oc1)CN2CCCC2)CCC3NS (=O)(=O)C |
(2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID |
1331 | 152 CHEMBL1229656 DB02648 ZINC000003079340 |
30 | C7 H16 N O3 | InChI=1S/C7H15NO3/c1-8(2, 3)5-6(9)4-7(10)11/h6,9H,4 -5H2,1-3H3/p+1/t6-/m1/s1; PHIQHXFUZVPYII-ZCFIWIBFSA-O |
C[N+](C)(C)C[C@@H](CC(=O)O)O; C[N+](C)(C )C[CH](O)CC(O)=O; C[N+](C)(C)CC(CC(=O)O) O; C[N+](C)(C)C[C@H](O)CC(O)=O; O=C(O)CC (O)C[N+](C)(C)C |
CARNITINE; (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM |
1332 | 153 CHEMBL24547 DB03605 ZINC000001554205 |
2 | C24 H18 Cl2 F3 N O3 | InChI=1S/C24H18Cl2F3NO3/c 25-18-9-10-19(20(26)13-18 )22(31)30(14-16-7-4-8-17( 11-16)24(27,28)29)21(23(3 2)33)12-15-5-2-1-3-6-15/h 1-11,13,21H,12,14H2,(H,32 ,33)/t21-/m0/s1; LAJJKGIZTCCOHY-NRFANRHFSA-N |
O=C(c1ccc(Cl)cc1Cl)N(C(C(=O)O)Cc2ccccc2) Cc3cccc(c3)C(F)(F)F; c1ccc(cc1)CC(C(=O)O )N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(cc3Cl) Cl; c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2cccc(c 2)C(F)(F)F)C(=O)c3ccc(cc3Cl)Cl; OC(=O)[C H](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O) c3ccc(Cl)cc3Cl; OC(=O)[C@H](Cc1ccccc1)N( Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl |
(2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID |
1333 | 154 CHEMBL278785 DB02331 ZINC000014880309 |
2 | C29 H21 Cl2 N O4 S | InChI=1S/C29H21Cl2NO4S/c3 0-20-10-12-22(23(31)16-20 )28(33)32(24(29(34)35)14- 18-6-2-1-3-7-18)17-21-11- 13-27(37-21)26-15-19-8-4- 5-9-25(19)36-26/h1-13,15- 16,24H,14,17H2,(H,34,35)/ t24-/m0/s1; YBULOUKTPCHXAL-DEOSSOPVSA-N |
OC(=O)[CH](Cc1ccccc1)N(Cc2sc(cc2)c3oc4cc ccc4c3)C(=O)c5ccc(Cl)cc5Cl; OC(=O)[C@H]( Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O )c5ccc(Cl)cc5Cl; c1ccc(cc1)C[C@@H](C(=O) O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(c c5Cl)Cl; Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O )Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5; c1 ccc(cc1)CC(C(=O)O)N(Cc2ccc(s2)c3cc4ccccc 4o3)C(=O)c5ccc(cc5Cl)Cl |
(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID |
1334 | 155 CHEMBL109367 DB02473 ZINC000005962501 |
1 | C24 H24 N4 O | InChI=1S/C24H24N4O/c1-14( 2)22-21-13-20(8-7-15(21)9 -10-27-22)28-24(29)19-6-4 -16-11-18(23(25)26)5-3-17 (16)12-19/h3-8,11-14H,9-1 0H2,1-2H3,(H3,25,26)(H,28 ,29); XRHANBWAKSYPEN-UHFFFAOYSA-N |
CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C (N)=N)cc12; O=C(c2cc1ccc(C(=[N@H])N)cc1c c2)Nc4ccc3c(C(=NCC3)C(C)C)c4; CC(C)C1=NC Cc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N |
6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE; 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE |
1335 | 156 CHEMBL95700 DB02466 |
1 | C24 H26 O3 | InChI=1S/C24H26O3/c1-23(2 )13-14-24(3,4)20-15-18(10 -11-19(20)23)21(25)12-7-1 6-5-8-17(9-6-16)22(26)27/ h5-12,15H,13-14H2,1-4H3,( H,26,27)/b12-7+; ZXQHMEUGMCXKLO-KPKJPENVSA-N |
CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(= O)O)(C)C)C; CC1(C)CCC(C)(C)c2cc(ccc12)C( =O)C=Cc3ccc(cc3)C(O)=O; CC1(C)CCC(C)(C)c 2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O; CC 1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(= O)O)(C)C)C; O=C(O)c1ccc(cc1)\C=C\C(=O)c2 ccc3c(c2)C(CCC3(C)C)(C)C |
4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID |
1336 | 157 CHEMBL1229657 DB06861 ZINC000015894724 |
1 | C12 H22 N2 O2 | InChI=1S/C12H22N2O2/c13-1 2(14)7-2-1-4-9(8-15)10-5- 3-6-11(10)16/h8-11,16H,1- 7H2,(H3,13,14)/t9-,10+,11 -/m0/s1; FCDJKFJACUMSOZ-AXFHLTTASA-N |
C1CC(C(C1)O)C(CCCCC(=N)N)C=O; O=CC(CCCCC (=[N@H])N)C1CCCC1O; NC(=N)CCCC[CH](C=O)[ CH]1CCC[CH]1O; NC(=N)CCCC[C@@H](C=O)[C@H ]1CCC[C@@H]1O; C1C[C@@H]([C@H](C1)O)[C@@ H](CCCCC(=N)N)C=O |
6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE; GR157368 |
1337 | 158 ZINC000006363626 |
4 | C7 H11 N O4 S | InChI=1S/C7H11NO4S/c1-4(9 )5(2-7(11)12)8-6(10)3-13/ h5,13H,2-3H2,1H3,(H,8,10) (H,11,12)/t5-/m0/s1; BSLDCFOJAJXQLY-YFKPBYRVSA-N |
CC(=O)[C@H](CC(O)=O)NC(=O)CS; CC(=O)[C@H ](CC(=O)O)NC(=O)CS; CC(=O)[CH](CC(O)=O)N C(=O)CS; O=C(C(NC(=O)CS)CC(=O)O)C; CC(=O )C(CC(=O)O)NC(=O)CS |
3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID |
1338 | 159 DB06862 ZINC000002047615 |
1 | C9 H11 N O5 S2 | InChI=1S/C9H11NO5S2/c11-8 -2-1-6(5-7(8)9(12)13)17(1 4,15)10-3-4-16/h1-2,5,10- 11,16H,3-4H2,(H,12,13); UCQUNSCHVXCSCJ-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O; O=C(O) c1cc(ccc1O)S(=O)(=O)NCCS; OC(=O)c1cc(ccc 1O)[S](=O)(=O)NCCS |
2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID |
1339 | 15A CHEMBL1213402 ZINC000016052635 |
2 | C8 H17 N3 O4 | InChI=1S/C8H17N3O4/c9-1-2 -10-8-7(15)6(14)5(13)4(3- 12)11-8/h4-7,12-15H,1-3,9 H2,(H,10,11)/t4-,5-,6+,7+ /m1/s1; ZLIQDFHJGBHZAQ-JWXFUTCRSA-N |
NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H] 1O; NCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O ; OC1C(O)C(O)C(=N/CCN)/NC1CO; C(CN=C1C(C (C(C(N1)CO)O)O)O)N; C(C/N=C\1/[C@H]([C@H ]([C@@H]([C@H](N1)CO)O)O)O)N |
(2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol |
1340 | 15B DB04073 ZINC000058631849 |
4 | C23 H37 N5 O9 | InChI=1S/C23H37N5O9/c24-3 -1-5-26-7-9-27(10-8-26)6- 2-4-25-22(33)15-11-16(28( 34)35)13-17(12-15)36-23-2 1(32)20(31)19(30)18(14-29 )37-23/h11-13,18-21,23,29 -32H,1-10,14,24H2,(H,25,3 3)/t18-,19+,20+,21-,23-/m 1/s1; UEIGEWJJVQHIAX-DLBZZEGUSA-N |
c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO) O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; c1c(cc(cc 1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]( [C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCC N; NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H ](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]( [O-])=O)CC1; [O-][N+](=O)c3cc(OC1OC(C(O) C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3 ; NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO )[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O )CC1 |
N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE |
1341 | 15C CHEMBL1229661 ZINC000058631919 |
1 | C17 H13 N O3 | InChI=1S/C17H13NO3/c1-10- 4-3-5-14-15(10)17(21)18(1 6(14)20)13-8-6-12(7-9-13) 11(2)19/h3-9H,1-2H3; RQFQRVRMHYMTAU-UHFFFAOYSA-N |
Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C(=O)C; CC(=O)c1ccc(cc1)N2C(=O)c3cccc(C)c3C2=O; O=C(c1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C)C |
2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione |
1342 | 15E CHEMBL2179381 ZINC000004141959 |
5 | C9 H9 Br N2 O | InChI=1S/C9H9BrN2O/c1-12- 5-6-4-7(10)2-3-8(6)11-9(1 2)13/h2-4H,5H2,1H3,(H,11, 13); FZPAKYJRNKYQBY-UHFFFAOYSA-N |
CN1Cc2cc(ccc2NC1=O)Br; Brc1ccc2NC(=O)N(C c2c1)C; CN1Cc2cc(Br)ccc2NC1=O |
6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one |
1343 | 15F | 1 | C15 H14 Cl3 N2 O | InChI=1S/C15H14Cl3N2O/c16 -15(17,18)14(19)21-11-13- 6-8-20(9-7-13)10-12-4-2-1 -3-5-12/h1-9,19H,10-11H2/ q+1/b19-14-; TWCUCVXJAMETKX-RGEXLXHISA-N |
ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[ N@H]; c1ccc(cc1)C[n+]2ccc(cc2)COC(=N)C(C l)(Cl)Cl; [H]/N=C(/C(Cl)(Cl)Cl)\OCc1cc[n +](cc1)Cc2ccccc2; ClC(Cl)(Cl)C(=N)OCc1cc [n+](Cc2ccccc2)cc1 |
1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM |
1344 | 15G CHEMBL2203563 ZINC000095558235 |
4 | C20 H17 F2 N3 O3 | InChI=1S/C20H17F2N3O3/c1- 27-19-9-24-11(10-28-12-2- 3-15(21)16(22)7-12)6-13(1 9)18-8-14-17(25-18)4-5-23 -20(14)26/h2-3,6-9,25H,4- 5,10H2,1H3,(H,23,26); GMIKNOQZLHKCFH-UHFFFAOYSA-N |
COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc( c(c4)F)F; COc1cnc(COc2ccc(F)c(F)c2)cc1c3 [nH]c4CCNC(=O)c4c3; Fc4ccc(OCc3ncc(OC)c( c2cc1C(=O)NCCc1n2)c3)cc4F |
2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
1345 | 15H ZINC000095561827 |
2 | C24 H25 N5 O2 S | InChI=1S/C24H25N5O2S/c1-1 6(30)17-10-14-29(15-11-17 )22-23(26-13-12-25-22)31- 19-8-6-18(7-9-19)27-24-28 -20-4-2-3-5-21(20)32-24/h 2-9,12-13,16-17,30H,10-11 ,14-15H2,1H3,(H,27,28)/t1 6-/m0/s1; GNWKATFENPQMIQ-INIZCTEOSA-N |
C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)N c4nc5ccccc5s4)O; OC(C)C5CCN(c4nccnc4Oc1c cc(cc1)Nc2nc3ccccc3s2)CC5; C[C@H](O)C1CC N(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3; CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc 5ccccc5s4)O; C[CH](O)C1CCN(CC1)c2nccnc2O c3ccc(Nc4sc5ccccc5n4)cc3 |
(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol |
1346 | 15I CHEMBL2420911 ZINC000095920628 |
1 | C14 H20 N6 | InChI=1S/C14H20N6/c1-2-14 (8-15-5-1)3-6-20(7-4-14)1 3-11-12(17-9-16-11)18-10- 19-13/h9-10,15H,1-8H2,(H, 16,17,18,19); ZXMGQAIKNOIWHC-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3; C 1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34; n4c1 c(ncnc1N3CCC2(CCCNC2)CC3)nc4 |
6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine |
1347 | 15J CHEMBL2206214 ZINC000095559579 |
2 | C24 H25 N5 O2 | InChI=1S/C24H25N5O2/c30-1 6-17-11-14-29(15-12-17)23 -22(6-3-13-25-23)31-19-9- 7-18(8-10-19)26-24-27-20- 4-1-2-5-21(20)28-24/h1-10 ,13,17,30H,11-12,14-16H2, (H2,26,27,28); XGFBQNCOZRNUGL-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4 N5CCC(CC5)CO; n4cccc(Oc3ccc(Nc2nc1ccccc1 n2)cc3)c4N5CCC(CC5)CO; OCC1CCN(CC1)c2ncc cc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3 |
(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol |
1348 | 15L | 3 | C6 H8 O7 | InChI=1S/C6H8O7/c7-1-2(8) 4(5(10)11)13-6(12)3(1)9/h 1-4,7-9H,(H,10,11)/t1-,2+ ,3+,4-/m0/s1; YLKFQNUGXOLRNI-KXMYSMCESA-N |
[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O) O)O)O; O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H ]1O)C(O)=O; C1(C(C(OC(=O)C1O)C(=O)O)O)O; O[CH]1[CH](O)[CH](OC(=O)[CH]1O)C(O)=O; O=C(O)C1OC(=O)C(O)C(O)C1O |
D-galactaro-1,5-lactone; galactaro-1,5-lactone; (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-oxidotetrahydro-2H-pyran-2-carboxylate |
1349 | 15M CHEMBL1200963 DB00905 ZINC000004474405 |
1 | C25 H37 N O4 | InChI=1S/C25H37NO4/c1-2-2 6-25(30)13-9-4-3-8-12-21- 22(24(29)18-23(21)28)17-1 6-20(27)15-14-19-10-6-5-7 -11-19/h3,5-8,10-11,16-17 ,20-24,27-29H,2,4,9,12-15 ,18H2,1H3,(H,26,30)/b8-3- ,17-16+/t20-,21+,22+,23-, 24+/m0/s1; AQOKCDNYWBIDND-FTOWTWDKSA-N |
CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@ H]1\C=C\[C@H](CCc2ccccc2)O)O)O; O=C(NCC) CCC/C=C\CC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2 O; CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2cccc c2)O)O)O; CCNC(=O)CCCC=CC[CH]1[CH](O)C[C H](O)[CH]1C=C[CH](O)CCc2ccccc2; CCNC(=O) CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H] 1\C=C\[C@@H](O)CCc2ccccc2 |
(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE; BIMATOPROST |
1350 | 15N ZINC000000054812 |
2 | C9 H8 O4 | InChI=1S/C9H8O4/c10-9(11) 8-5-12-6-3-1-2-4-7(6)13-8 /h1-4,8H,5H2,(H,10,11)/t8 -/m1/s1; HMBHAQMOBKLWRX-MRVPVSSYSA-N |
c1ccc2c(c1)OC[C@@H](O2)C(=O)O; OC(=O)[C@ H]1COc2ccccc2O1; OC(=O)[CH]1COc2ccccc2O1 ; c1ccc2c(c1)OCC(O2)C(=O)O; O=C(O)C1Oc2c cccc2OC1 |
(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid |
1351 | 15O CHEMBL195338 ZINC000001693310 |
1 | C10 H7 Cl | InChI=1S/C10H7Cl/c11-10-7 -3-5-8-4-1-2-6-9(8)10/h1- 7H; JTPNRXUCIXHOKM-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2Cl; Clc2cccc1ccccc12; Cl c1cccc2ccccc12 |
1-chloronaphthalene |
1352 | 15P | 0 | C69 H140 O35 | InChI=1S/C69H140O35/c1-71 -4-5-73-8-9-75-12-13-77-1 6-17-79-20-21-81-24-25-83 -28-29-85-32-33-87-36-37- 89-40-41-91-44-45-93-48-4 9-95-52-53-97-56-57-99-60 -61-101-64-65-103-68-69-1 04-67-66-102-63-62-100-59 -58-98-55-54-96-51-50-94- 47-46-92-43-42-90-39-38-8 8-35-34-86-31-30-84-27-26 -82-23-22-80-19-18-78-15- 14-76-11-10-74-7-6-72-3-2 -70/h70H,2-69H2,1H3; VUYXVWGKCKTUMF-UHFFFAOYSA-N |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCO)CCOCC OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC COCCOCCOCCOC |
POLYETHYLENE GLYCOL (N=34); PEG 1500 |
1353 | 15Q CHEMBL1782958 ZINC000071294751 |
2 | C13 H9 Cl F N O3 | InChI=1S/C13H9ClFNO3/c14- 13-8(2-4-11(17)9(13)6-16- 19)7-1-3-12(18)10(15)5-7/ h1-6,17-19H/b16-6+; CWBFECUIDZXHBY-OMCISZLKSA-N |
c1cc(c(cc1c2ccc(c(c2Cl)C=NO)O)F)O; c1cc( c(cc1c2ccc(c(c2Cl)/C=N/O)O)F)O; ON=Cc1c( O)ccc(c2ccc(O)c(F)c2)c1Cl; O\N=C\c1c(O)c cc(c2ccc(O)c(F)c2)c1Cl; Clc2c(c(O)ccc2c1 cc(F)c(O)cc1)\C=N\O |
2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol |
1354 | 15R ZINC000095582651 |
4 | C33 H30 F N5 O4 | InChI=1S/C33H30FN5O4/c34- 26-9-8-19(17-27-22-5-1-2- 6-23(22)31(41)37-36-27)16 -25(26)33(43)38-13-10-21( 11-14-38)32(42)39-15-12-2 0-4-3-7-24-29(20)28(39)18 -35-30(24)40/h1-9,16,21,2 8H,10-15,17-18H2,(H,35,40 )(H,37,41)/t28-/m0/s1; CSCBNPVHZXDTDS-NDEPHWFRSA-N |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4 CCC(CC4)C(=O)N5CCc6cccc7c6C5CNC7=O)F; O= C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc (c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7; Fc 1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC( CC4)C(=O)N5CCc6cccc7C(=O)NC[CH]5c67; c1c cc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC (CC4)C(=O)N5CCc6cccc7c6[C@@H]5CNC7=O)F; Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CC C(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67 |
(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one |
1355 | 15S ZINC000095585844 |
4 | C27 H29 F N4 O3 | InChI=1S/C27H29FN4O3/c1-1 7(27(35)31-12-9-19(10-13- 31)18-5-7-21(28)8-6-18)30 -24(33)16-32-14-11-20-3-2 -4-22-25(20)23(32)15-29-2 6(22)34/h2-9,17,23H,10-16 H2,1H3,(H,29,34)(H,30,33) /t17-,23-/m0/s1; GXUDQLGOCXKORM-SBUREZEXSA-N |
Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c( cccc3C(=O)NC2)CC4)C)CC5; C[C@@H](C(=O)N1 CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c 4[C@@H]3CNC5=O; C[C@H](NC(=O)CN1CCc2cccc 3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc( F)cc5; C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[C H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5; CC(C (=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4 cccc5c4C3CNC5=O |
N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide |
1356 | 15T CHEMBL2386636 |
2 | C19 H23 N5 O | InChI=1S/C19H23N5O/c1-12( 25)19-23-16-11-22-18-15(8 -10-21-18)17(16)24(19)14- 6-4-13(5-7-14)3-2-9-20/h8 ,10-14,25H,2-7H2,1H3,(H,2 1,22)/t12-,13-,14-/m1/s1; LLRNGFSFYHDPKW-MGPQQGTHSA-N |
C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc [nH]3)O; CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC #N)cc[nH]3)O; C[CH](O)c1nc2cnc3[nH]ccc3c 2n1[CH]4CC[CH](CCC#N)CC4; C[C@@H](O)c1nc 2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4 ; N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)C C4 |
3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile |
1357 | 15U CHEMBL502016 ZINC000003917722 |
4 | C23 H36 N6 O5 S | InChI=1S/C23H36N6O5S/c1-1 4-8-10-29(18(12-14)22(31) 32)21(30)17(6-4-9-26-23(2 4)25)28-35(33,34)19-7-3-5 -16-11-15(2)13-27-20(16)1 9/h3,5,7,14-15,17-18,27-2 8H,4,6,8-13H2,1-2H3,(H,31 ,32)(H4,24,25,26)/t14-,15 +,17+,18-/m1/s1; KXNPVXPOPUZYGB-MXSMSXNCSA-N |
[H]/N=C(\N)/NCCC[C@@H](C(=O)N1CC[C@H](C[ C@@H]1C(=O)O)C)NS(=O)(=O)c2cccc3c2NC[C@H ](C3)C; O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O) (=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N; CC 1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O )(=O)c2cccc3c2NCC(C3)C; C[C@@H]1CCN([C@H ](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](= O)(=O)c2cccc3C[C@H](C)CNc23; C[CH]1CCN([ CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=N)N[S]( =O)(=O)c2cccc3C[CH](C)CNc23 |
(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid; S-argatroban |
1358 | 15V CHEMBL2178806 |
2 | C17 H13 Cl N6 O | InChI=1S/C17H13ClN6O/c1-1 1-8-15(24(22-11)13-5-2-4- 12(18)9-13)21-17(25)14-10 -20-23-7-3-6-19-16(14)23/ h2-10H,1H3,(H,21,25); YLBXBHSEZZNJPX-UHFFFAOYSA-N |
Cc1cc(n(n1)c2cccc(c2)Cl)NC(=O)c3cnn4c3nc cc4; Clc1cccc(c1)n2nc(cc2NC(=O)c3c4ncccn 4nc3)C; Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c 4cccc(Cl)c4 |
N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
1359 | 15W CHEMBL16751 ZINC000005733557 |
1 | C16 H12 O4 | InChI=1S/C16H12O4/c1-19-1 2-5-2-10(3-6-12)15-9-14(1 8)13-7-4-11(17)8-16(13)20 -15/h2-9,17H,1H3; SQVXWIUVAILQRH-UHFFFAOYSA-N |
COc1ccc(cc1)C2=CC(=O)c3ccc(cc3O2)O; COc1 ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2; O=C1c3c( OC(=C1)c2ccc(OC)cc2)cc(O)cc3 |
7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one; 7-hydroxy-4'-methoxyflavone |
1360 | 15X CHEMBL1229663 ZINC000044667950 |
4 | C21 H18 F N3 O4 | InChI=1S/C21H18FN3O4/c1-2 9-18-10-7-15(11-13-5-8-16 (9-6-13)24-21(23)26)20(22 )19(18)14-3-2-4-17(12-14) 25(27)28/h2-10,12H,11H2,1 H3,(H3,23,24,26); ANIKIUAKBPWSRA-UHFFFAOYSA-N |
COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc( c3)[N](=O)=O; O=N(=O)c3cccc(c1c(F)c(ccc1 OC)Cc2ccc(NC(=O)N)cc2)c3; COc1ccc(c(c1c2 cccc(c2)N(=O)=O)F)Cc3ccc(cc3)NC(=O)N |
1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea |
1361 | 15Y | 0 | C10 H13 N O3 S | InChI=1S/C10H13NO3S/c1-7- 5-8-3-2-4-9(15(12,13)14)1 0(8)11-6-7/h2-4,7,11H,5-6 H2,1H3,(H,12,13,14)/t7-/m 0/s1; HDGVSYYMMRPVBX-ZETCQYMHSA-N |
CC1Cc2cccc(c2NC1)S(=O)(=O)O; C[CH]1CNc2c (C1)cccc2[S](O)(=O)=O; O=S(=O)(O)c1cccc2 c1NCC(C2)C; C[C@H]1Cc2cccc(c2NC1)S(=O)(= O)O; C[C@@H]1CNc2c(C1)cccc2[S](O)(=O)=O |
(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid |
1362 | 15Z CHEMBL301624 ZINC000006092199 |
2 | C15 H10 O5 | InChI=1S/C15H10O5/c16-9-2 -3-10-12(18)7-14(20-15(10 )6-9)8-1-4-11(17)13(19)5- 8/h1-7,16-17,19H; PVFGJHYLIHMCQD-UHFFFAOYSA-N |
c1cc(c(cc1C2=CC(=O)c3ccc(cc3O2)O)O)O; O= C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3; Oc 1ccc2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3 |
2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one; 7,3',4'-Trihydroxyflavone |
1363 | 160 ZINC000015821976 |
2 | C20 H24 N2 O8 S5 | InChI=1S/C20H24N2O8S5/c1- 13(23)16(11-18(24)25)22-3 5(29,30)15-5-3-4-14(10-15 )12-32-31-9-8-21-20(26)17 -6-7-19(33-17)34(2,27)28/ h3-7,10,16,22H,8-9,11-12H 2,1-2H3,(H,21,26)(H,24,25 )/t16-/m0/s1; VIJJMTFSKSTKFB-INIZCTEOSA-N |
CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(c1) CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C; CC(=O)[C H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O )c2sc(cc2)[S](C)(=O)=O)c1; O=C(c1sc(cc1) S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C (=O)C)CC(=O)O; CC(=O)C(CC(=O)O)NS(=O)(=O )c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O) C; CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1ccc c(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1 |
3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID |
1364 | 161 DB03124 ZINC000012503088 |
2 | C20 H20 N2 O9 S | InChI=1S/C20H20N2O9S/c1-1 1(23)16(9-18(25)26)22-19( 27)13-4-2-12(3-5-13)10-21 -32(30,31)14-6-7-17(24)15 (8-14)20(28)29/h2-8,16,21 ,24H,9-10H2,1H3,(H,22,27) (H,25,26)(H,28,29)/t16-/m 0/s1; LBAHOXPDTNUYCX-INIZCTEOSA-N |
CC(=O)[CH](CC(O)=O)NC(=O)c1ccc(CN[S](=O) (=O)c2ccc(O)c(c2)C(O)=O)cc1; O=C(O)c1cc( ccc1O)S(=O)(=O)NCc2ccc(C(=O)NC(C(=O)C)CC (=O)O)cc2; CC(=O)[C@H](CC(O)=O)NC(=O)c1c cc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1; CC(=O)C(CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O) (=O)c2ccc(c(c2)C(=O)O)O; CC(=O)[C@H](CC( =O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c( c2)C(=O)O)O |
5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID |
1365 | 162 ZINC000033821163 |
1 | C23 H32 N6 O4 | InChI=1S/C23H32N6O4/c1-28 -14-16(11-19(28)21(24)25) 12-27-22(32)18-8-5-9-29(1 8)23(33)17(26-13-20(30)31 )10-15-6-3-2-4-7-15/h5,8- 9,11,14-15,17,26H,2-4,6-7 ,10,12-13H2,1H3,(H3,24,25 )(H,27,32)(H,30,31)/t17-/ m1/s1; NWTFRWIXCVUIDS-QGZVFWFLSA-N |
Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3 CCCCC3)NCC(=O)O; Cn1cc(CNC(=O)c2cccn2C(= O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N; O =C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3 cc(C(=[N@H])N)n(c3)C; Cn1cc(CNC(=O)c2ccc n2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N ; Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@ @H](CC3CCCCC3)NCC(=O)O |
(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID |
1366 | 163 ZINC000033821164 |
1 | C23 H32 N6 O4 | InChI=1S/C23H32N6O4/c1-28 -16(9-10-18(28)21(24)25)1 3-27-22(32)19-8-5-11-29(1 9)23(33)17(26-14-20(30)31 )12-15-6-3-2-4-7-15/h5,8- 11,15,17,26H,2-4,6-7,12-1 4H2,1H3,(H3,24,25)(H,27,3 2)(H,30,31)/t17-/m1/s1; AXMHAIYMRMPDQD-QGZVFWFLSA-N |
Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H ](CC3CCCCC3)NCC(=O)O; Cn1c(CNC(=O)c2cccn 2C(=O)[CH](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N ; Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)C(C C3CCCCC3)NCC(=O)O; Cn1c(CNC(=O)c2cccn2C( =O)[C@@H](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N; O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NC c3ccc(C(=[N@H])N)n3C |
(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID |
1367 | 164 DB06864 ZINC000004096915 |
5 | C11 H12 O6 | InChI=1S/C11H12O6/c12-7(4 -5-9(14)15)6-2-1-3-8(13)1 0(6)11(16)17/h1-3,8,10,13 H,4-5H2,(H,14,15)(H,16,17 )/t8-,10-/m1/s1; QJYRAJSESKVEAE-PSASIEDQSA-N |
O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O; C1=C[C @H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O; C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O; O [CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O; O [C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O |
2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID |
1368 | 165 ZINC000033359947 |
1 | C28 H35 N5 O4 S2 | InChI=1S/C28H35N5O4S2/c29 -28-31-22-14-13-21(17-25( 22)38-28)30-26(34)24-12-7 -15-33(24)27(35)23(16-19- 8-3-1-4-9-19)32-39(36,37) 18-20-10-5-2-6-11-20/h2,5 -6,10-11,13-14,17,19,23-2 4,32H,1,3-4,7-9,12,15-16, 18H2,(H2,29,31)(H,30,34)/ t23-,24+/m1/s1; HDSAIJKTEVRQHF-RPWUZVMVSA-N |
Nc1sc2cc(NC(=O)[CH]3CCCN3C(=O)[CH](CC4CC CCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1; O=S(= O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N )CC4CCCCC4)Cc5ccccc5; Nc1sc2cc(NC(=O)[C@ @H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)( =O)Cc5ccccc5)ccc2n1; c1ccc(cc1)CS(=O)(=O )N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)N c4ccc5c(c4)sc(n5)N; c1ccc(cc1)CS(=O)(=O) NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(c 4)sc(n5)N |
N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE |
1369 | 166 DB06865 ZINC000006536377 |
1 | C22 H26 N2 O4 | InChI=1S/C22H26N2O4/c23-2 0(24)4-2-1-3-17(22(27)28) 21-18-11-14(5-6-15(18)12- 19(21)26)13-7-9-16(25)10- 8-13/h5-11,17,19,21,25-26 H,1-4,12H2,(H3,23,24)(H,2 7,28)/t17-,19+,21+/m1/s1; ZSRRBAKATXAISL-LMNJBCLMSA-N |
c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N) N)C(=O)O)O; NC(=N)CCCC[CH]([CH]1[CH](O)C c2ccc(cc12)c3ccc(O)cc3)C(O)=O; O=C(O)C(C 2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H]) N; NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2cc c(cc12)c3ccc(O)cc3)C(O)=O; c1cc(ccc1c2cc c3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N )N)C(=O)O)O |
6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID; GR166081 |
1370 | 167 DB06866 ZINC000033922526 |
1 | C23 H28 N2 O4 | InChI=1S/C23H28N2O4/c1-29 -17-6-4-5-14(12-17)15-9-1 0-18-16(11-15)13-20(26)22 (18)19(23(27)28)7-2-3-8-2 1(24)25/h4-6,9-12,19-20,2 2,26H,2-3,7-8,13H2,1H3,(H 3,24,25)(H,27,28)/t19-,20 +,22-/m1/s1; NMOUMGFCBOWPAB-RZUBCFFCSA-N |
COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH] (CCCCC(N)=N)C(O)=O; COc1cccc(c1)c2ccc3[C @@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C( O)=O; O=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC) c3)CCCCC(=[N@H])N; COc1cccc(c1)c2ccc3c(c 2)CC(C3C(CCCCC(=N)N)C(=O)O)O; COc1cccc(c 1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC( =N)N)C(=O)O)O |
6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID; GR167088 |
1371 | 168 DB03045 ZINC000005857066 |
2 | C18 H32 N2 O7 | InChI=1S/C18H32N2O7/c1-12 (21)26-10-9-19-13(22)7-8- 20-15(24)14(23)18(5,6)11- 27-16(25)17(2,3)4/h14,23H ,7-11H2,1-6H3,(H,19,22)(H ,20,24)/t14-/m0/s1; MILJVOHYMMUVQM-AWEZNQCLSA-N |
CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC (=O)C(C)(C)C; CC(=O)OCCNC(=O)CCNC(=O)C(C (C)(C)COC(=O)C(C)(C)C)O; CC(=O)OCCNC(=O) CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C; CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC (=O)C(C)(C)C)O; O=C(NCCC(=O)NCCOC(=O)C)C (O)C(COC(=O)C(C)(C)C)(C)C |
PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID |
1372 | 169 DB03417 ZINC000012503583 |
1 | C18 H33 N7 O5 | InChI=1S/C18H33N7O5/c1-18 (2,3)23-17(30)25-9-7-24(8 -10-25)16(29)22-13(14(27) 28)12(11-26)5-4-6-21-15(1 9)20/h11-13H,4-10H2,1-3H3 ,(H,22,29)(H,23,30)(H,27, 28)(H4,19,20,21)/t12-,13- /m0/s1; BVNQCAHTTOIOEK-STQMWFEESA-N |
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@ @H](CCCNC(=N)N)C=O)C(=O)O; CC(C)(C)NC(=O )N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)= N)C=O)C(O)=O; O=C(NC(C)(C)C)N1CCN(C(=O)N C(C(=O)O)C(C=O)CCCNC(=[N@H])N)CC1; CC(C) (C)NC(=O)N1CCN(CC1)C(=O)N[CH]([CH](CCCNC (N)=N)C=O)C(O)=O; CC(C)(C)NC(=O)N1CCN(CC 1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O |
1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID |
1373 | 16A CHEMBL1183605 DB01718 ZINC000006846023 |
43 | C19 H42 N | InChI=1S/C19H42N/c1-5-6-7 -8-9-10-11-12-13-14-15-16 -17-18-19-20(2,3)4/h5-19H 2,1-4H3/q+1; RLGQACBPNDBWTB-UHFFFAOYSA-N |
C(CCCC[N+](C)(C)C)CCCCCCCCCCC; CCCCCCCCC CCCCCCC[N+](C)(C)C |
CETYL-TRIMETHYL-AMMONIUM |
1374 | 16B CHEMBL2221214 |
5 | C9 H14 N3 O9 P | InChI=1S/C9H14N3O9P/c13-6 -4(3-20-22(17,18)19)21-8( 7(6)14)12-2-1-5(11-16)10- 9(12)15/h1-2,4,6-8,13-14, 16H,3H2,(H,10,11,15)(H2,1 7,18,19)/t4-,6-,7-,8-/m1/ s1; DYOUVDKCXLKHKY-XVFCMESISA-N |
ONC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O) =O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1NO)C2C( C(C(O2)COP(=O)(O)O)O)O; ONC1=NC(=O)N(C=C 1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[ C@H]2O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([ C@@H]([C@H](O2)COP(=O)(O)O)O)O; O=P(O)(O )OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O |
N-hydroxycytidine 5'-(dihydrogen phosphate) |
1375 | 16C CHEMBL35292 ZINC000008860497 |
16 | C34 H67 N O3 | InChI=1S/C34H67NO3/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-33(37)32(31-36) 35-34(38)30-28-26-24-22-2 0-18-16-14-12-10-8-6-4-2/ h27,29,32-33,36-37H,3-26, 28,30-31H2,1-2H3,(H,35,38 )/b29-27+/t32-,33+/m0/s1; YDNKGFDKKRUKPY-TURZORIXSA-N |
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCC CCCC)O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[ C@@H](\C=C\CCCCCCCCCCCCC)O; O=C(NC(CO)C( O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC; CC CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C= C\CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C H](CO)[CH](O)C=CCCCCCCCCCCCCC |
N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE; C16-CERAMIDE; N-PALMITOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL |
1376 | 16D CHEMBL303004 DB03260 ZINC000001543408 |
22 | C6 H16 N2 | InChI=1S/C6H16N2/c7-5-3-1 -2-4-6-8/h1-8H2; NAQMVNRVTILPCV-UHFFFAOYSA-N |
C(CCCN)CCN; NCCCCCCN | HEXANE-1,6-DIAMINE; 1,6-DIAMINOHEXANE |
1377 | 16E ZINC000098207924 |
0 | C21 H37 N O7 | InChI=1S/C21H37NO7/c23-18 (22-17(21(28)29)15-16-20( 26)27)13-11-9-7-5-3-1-2-4 -6-8-10-12-14-19(24)25/h1 7H,1-16H2,(H,22,23)(H,24, 25)(H,26,27)(H,28,29)/t17 -/m0/s1; SGIVALYPXQHYAY-KRWDZBQOSA-N |
C(CCCCCCCC(=O)O)CCCCCCC(=O)NC(CCC(=O)O)C (=O)O; OC(=O)CCCCCCCCCCCCCCC(=O)N[CH](CC C(O)=O)C(O)=O; OC(=O)CCCCCCCCCCCCCCC(=O) N[C@@H](CCC(O)=O)C(O)=O; C(CCCCCCCC(=O)O )CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C (NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC(=O)O |
N-(16-Carboxyhexadecanoyl)-L-glutamic acid |
1378 | 16F ZINC000058633273 |
2 | C14 H19 N3 O6 S | InChI=1S/C14H19N3O6S/c18- 6-9-10(20)11(21)12(22)13( 23-9)16-14(24)17-15-5-7-2 -1-3-8(19)4-7/h1-5,9-13,1 8-22H,6H2,(H2,16,17,24)/b 15-5-/t9-,10-,11+,12-,13- /m1/s1; FGOQDTKKNPWEBN-ARDSGTFASA-N |
S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2cccc(O) c2; c1cc(cc(c1)O)C=NNC(=S)NC2C(C(C(C(O2) CO)O)O)O; c1cc(cc(c1)O)/C=N\NC(=S)N[C@H] 2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[CH](NC(=S)NN=Cc2cccc(O)c2)[CH]( O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](NC(=S)N \N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H] 1O |
N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine; 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine |
1379 | 16G ZINC000004097100 |
38 | C8 H16 N O9 P | InChI=1S/C8H16NO9P/c1-3(1 0)9-5-7(12)6(11)4(18-8(5) 13)2-17-19(14,15)16/h4-8, 11-13H,2H2,1H3,(H,9,10)(H 2,14,15,16)/t4-,5-,6-,7-, 8+/m1/s1; BRGMHAYQAZFZDJ-PVFLNQBWSA-N |
CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[ CH](O)[CH]1O; CC(=O)NC1C(C(C(OC1O)COP(=O )(O)O)O)O; O=P(O)(O)OCC1OC(O)C(NC(=O)C)C (O)C1O; CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@@H]1O; CC(=O)N[C@ @H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O) (O)O)O)O |
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose; N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE; N-acetyl-6-O-phosphono-alpha-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose |
1380 | 16H CHEMBL122784 ZINC000043362096 |
2 | C26 H45 N O3 | InChI=1S/C26H45NO3/c1-2-3 -4-5-6-7-8-9-10-11-12-13- 17-20-26(30)27-24(22-28)2 1-25(29)23-18-15-14-16-19 -23/h14-16,18-19,24-25,28 -29H,2-13,17,20-22H2,1H3, (H,27,30)/t24-,25-/m1/s1; BDMBWENRFFKJON-JWQCQUIFSA-N |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O )c1ccccc1; CCCCCCCCCCCCCCCC(=O)NC(CC(c1c cccc1)O)CO; O=C(NC(CC(O)c1ccccc1)CO)CCCC CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C@H]( C[C@H](c1ccccc1)O)CO; CCCCCCCCCCCCCCCC(= O)N[CH](CO)C[CH](O)c1ccccc1 |
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide |
1381 | 16I CHEMBL3431396 ZINC000018051553 |
2 | C19 H13 N3 O2 S | InChI=1S/C19H13N3O2S/c23- 18-14-4-1-2-5-15(14)21-17 (22-18)12-7-9-13(10-8-12) 20-19(24)16-6-3-11-25-16/ h1-11H,(H,20,24)(H,21,22, 23); ZYFVSGVBEBJHCD-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c 4cccs4; O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O) N2)c4sccc4; O=C(Nc3ccc(C2=Nc1ccccc1C(=O) N2)cc3)c4sccc4 |
N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE |
1382 | 16J CHEMBL3103347 ZINC000000619421 |
1 | C15 H20 Cl N3 O2 | InChI=1S/C15H20ClN3O2/c16 -13-1-3-14(4-2-13)17-5-7- 18(8-6-17)15(20)19-9-11-2 1-12-10-19/h1-4H,5-12H2; KDSIRFZJOTZBPT-UHFFFAOYSA-N |
c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl; Clc 1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3; O=C(N2 CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3 |
[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone |
1383 | 16K CHEMBL45408 ZINC000013559871 |
1 | C15 H13 N5 O2 S | InChI=1S/C15H13N5O2S/c1-9 -14(23-10(2)17-9)13-6-7-1 6-15(19-13)18-11-4-3-5-12 (8-11)20(21)22/h3-8H,1-2H 3,(H,16,18,19); DEIGLICSSNUYPO-UHFFFAOYSA-N |
Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](= O)[O-]; Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[ N+]([O-])=O)n2; [O-][N+](=O)c1cccc(c1)Nc 3nc(c2sc(nc2C)C)ccn3 |
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine |
1384 | 16L ZINC000095921082 |
2 | C19 H19 N O2 | InChI=1S/C19H19NO2/c1-4-1 8(21)20-17-7-5-6-15(12-17 )8-9-16-10-13(2)19(22)14( 3)11-16/h4-12,22H,1H2,2-3 H3,(H,20,21)/b9-8+; DRLFABBDFNCSSQ-CMDGGOBGSA-N |
Cc1cc(cc(c1O)C)C=Cc2cccc(c2)NC(=O)C=C; C c1cc(C=Cc2cccc(NC(=O)C=C)c2)cc(C)c1O; Cc 1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O; O =C(\C=C)Nc1cccc(c1)\C=C\c2cc(c(O)c(c2)C) C; Cc1cc(cc(c1O)C)/C=C/c2cccc(c2)NC(=O)C =C |
N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide |
1385 | 16M ZINC000001674079 |
1 | C8 H10 S | InChI=1S/C8H10S/c1-2-9-8- 6-4-3-5-7-8/h3-7H,2H2,1H3; AEHWKBXBXYNPCX-UHFFFAOYSA-N |
sulfide; CCSc1ccccc1 | (ethylsulfanyl)benzene; ethy lphenyl sulfide |
1386 | 16N CHEMBL370687 ZINC000001680824 |
4 | C9 H10 | InChI=1S/C9H10/c1-2-5-9-7 -3-6-8(9)4-1/h1-2,4-5H,3, 6-7H2; PQNFLJBBNBOBRQ-UHFFFAOYSA-N |
c1ccc2c(c1)CCC2; C1Cc2ccccc2C1; c1cccc2c 1CCC2 |
2,3-dihydro-1H-indene; indan |
1387 | 16O ZINC000058632149 |
2 | C14 H18 Br N3 O5 S | InChI=1S/C14H18BrN3O5S/c1 5-8-3-1-7(2-4-8)5-16-18-1 4(24)17-13-12(22)11(21)10 (20)9(6-19)23-13/h1-5,9-1 3,19-22H,6H2,(H2,17,18,24 )/b16-5+/t9-,10-,11+,12-, 13-/m1/s1; BNLZUNIPJMEPID-QCOQDYPWSA-N |
OC[CH]1O[CH](NC(=S)NN=Cc2ccc(Br)cc2)[CH] (O)[CH](O)[CH]1O; S=C(NC1OC(C(O)C(O)C1O) CO)N/N=C/c2ccc(Br)cc2; c1cc(ccc1C=NNC(=S )NC2C(C(C(C(O2)CO)O)O)O)Br; OC[C@H]1O[C@ @H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@ @H](O)[C@@H]1O; c1cc(ccc1/C=N/NC(=S)N[C@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O )Br |
N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine; 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone; N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine |
1388 | 16P DB06867 |
0 | C14 H30 O6 | InChI=1S/C14H30O6/c1-3-15 -5-7-17-9-11-19-13-14-20- 12-10-18-8-6-16-4-2/h3-14 H2,1-2H3; IXFAFGFZFQHRLB-UHFFFAOYSA-N |
CCOCCOCCOCCOCCOCCOCC; O(CCOCC)CCOCCOCCOC COCC |
3,6,9,12,15,18-HEXAOXAICOSANE |
1389 | 16Q CHEMBL499585 ZINC000001599383 |
1 | C8 H10 O | InChI=1S/C8H10O/c1-2-9-8- 6-4-3-5-7-8/h3-7H,2H2,1H3; DLRJIFUOBPOJNS-UHFFFAOYSA-N |
ether; CCOc1ccccc1 | ethoxybenzene |
1390 | 16R CHEMBL192899 ZINC000001688763 |
2 | C7 H8 S | InChI=1S/C7H8S/c1-8-7-5-3 -2-4-6-7/h2-6H,1H3; HNKJADCVZUBCPG-UHFFFAOYSA-N |
CSc1ccccc1 | (methylsulfanyl)benzene; methyl phenyl sulfide |
1391 | 16S CHEMBL222556 ZINC000000057659 |
2 | C15 H10 O4 | InChI=1S/C15H10O4/c16-11- 6-5-9(7-13(11)18)15-8-12( 17)10-3-1-2-4-14(10)19-15 /h1-8,16,18H; SRNPMQHYWVKBAV-UHFFFAOYSA-N |
Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2; c1ccc2c (c1)C(=O)C=C(O2)c3ccc(c(c3)O)O; O=C1c3c( OC(=C1)c2ccc(O)c(O)c2)cccc3 |
2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; 3',4'-Dihydroxyflavone |
1392 | 16T CHEMBL2331747 ZINC000095586555 |
2 | C22 H22 Cl N3 O6 S | InChI=1S/C22H22ClN3O6S/c1 -14-12-26(22(29)24-21(14) 28)16-5-3-9-25(13-16)33(3 0,31)18-7-8-19(27)20(11-1 8)32-17-6-2-4-15(23)10-17 /h2,4,6-8,10-12,16,27H,3, 5,9,13H2,1H3,(H,24,28,29) /t16-/m0/s1; IDMZBDJWQBWWLK-INIZCTEOSA-N |
O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCC C(N3C=C(C(=O)NC3=O)C)C4; CC1=CN([C@H]2CC CN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4 )c3)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CCCN (C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O; CC1=CN([CH]2CCCN(C2)[S](=O)(=O)c3ccc(O) c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O; CC1=CN(C( =O)NC1=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(c( c3)Oc4cccc(c4)Cl)O |
1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
1393 | 16U CHEMBL1229677 DB06868 ZINC000039137935 |
1 | C18 H25 Cl N2 O2 | InChI=1S/C18H25ClN2O2/c1- 13(2)8-9-17(22)21-10-4-7- 16(21)18(23)20-12-14-5-3- 6-15(19)11-14/h3,5-6,11,1 3,16H,4,7-10,12H2,1-2H3,( H,20,23)/t16-/m0/s1; PQUULPKGCNPPBX-INIZCTEOSA-N |
O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2 ; CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl )c2; CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2 )Cl; CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc c(Cl)c2; CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc 2cccc(c2)Cl |
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide |
1394 | 16V CHEMBL3940890 DB17999 ZINC000098207925 |
2 | C15 H17 F N2 O3 | InChI=1S/C15H17FN2O3/c1-9 -12(10(2)18-17-9)4-3-7-21 -14-8-11(15(19)20)5-6-13( 14)16/h5-6,8H,3-4,7H2,1-2 H3,(H,17,18)(H,19,20); WBFUHHBPNXWNCC-UHFFFAOYSA-N |
Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O; C c1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O; O=C( O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2 |
3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid |
1395 | 16W CHEMBL2069623 ZINC000043207291 |
4 | C17 H18 Cl N5 O2 | InChI=1S/C17H18ClN5O2/c18 -11-2-1-3-13(8-11)25-9-14 -15-16(19)20-10-21-17(15) 23(22-14)12-4-6-24-7-5-12 /h1-3,8,10,12H,4-7,9H2,(H 2,19,20,21); AUMDBEHGJRZSOO-UHFFFAOYSA-N |
Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4 ; Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3) c4; c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CC OCC4)N |
3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
1396 | 16X ZINC000038792293 |
2 | C14 H12 N6 O2 S | InChI=1S/C14H12N6O2S/c1-8 -12(23-13(15)17-8)11-5-6- 16-14(19-11)18-9-3-2-4-10 (7-9)20-21-22-20/h2-7H,1H 3,(H2,15,17)(H,16,18,19); ZESXKVDYAMYFKD-UHFFFAOYSA-N |
Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2; C c1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4; n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4 |
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine |
1397 | 16Y CHEMBL4281719 ZINC000003861297 |
2 | C16 H32 O3 | InChI=1S/C16H32O3/c17-15- 13-11-9-7-5-3-1-2-4-6-8-1 0-12-14-16(18)19/h17H,1-1 5H2,(H,18,19); UGAGPNKCDRTDHP-UHFFFAOYSA-N |
O=C(O)CCCCCCCCCCCCCCCO; C(CCCCCCCC(=O)O) CCCCCCCO; OCCCCCCCCCCCCCCCC(O)=O |
16-hydroxyhexadecanoic acid |
1398 | 16Z ZINC000095921322 |
2 | C13 H19 N O3 | InChI=1S/C13H19NO3/c1-8-1 2(15)13(16)11(14(8)2)9-4- 6-10(17-3)7-5-9/h4-8,11-1 3,15-16H,1-3H3/t8-,11-,12 +,13-/m0/s1; GJZNAEFHIYPPEM-KNDHEWATSA-N |
COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2 C; CC1C(C(C(N1C)c2ccc(cc2)OC)O)O; OC2C(c 1ccc(OC)cc1)N(C)C(C)C2O; C[C@H]1[C@H]([C @H]([C@@H](N1C)c2ccc(cc2)OC)O)O; COc1ccc (cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C |
(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol; 4-epi-(+)-Codonopsinine |
1399 | 170 CHEMBL103461 ZINC000001489348 |
1 | C21 H17 Cl2 F2 N9 O3 | InChI=1S/C21H17Cl2F2N9O3/ c22-14-4-5-15(33-12-29-30 -31-33)13(7-14)8-26-18(35 )10-32-17(23)9-27-19(20(3 2)36)28-11-21(24,25)16-3- 1-2-6-34(16)37/h1-7,9,12H ,8,10-11H2,(H,26,35)(H,27 ,28); QOKFRQVFMZFNBC-UHFFFAOYSA-N |
[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2= O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4; c1cc[n+]( c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc 3n4cnnn4)Cl)Cl)(F)F)[O-]; [O-][n+]1ccccc 1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)c cc3n4cnnn4)C2=O |
(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE |
1400 | 171 DB02283 ZINC000002170599 |
2 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c10-13 (11,12)7-6-9-8-4-2-1-3-5- 8/h1-5,9H,6-7H2,(H,10,11, 12); IAVHKMVGTPXJIC-UHFFFAOYSA-N |
O[S](=O)(=O)CCNc1ccccc1; O=S(=O)(O)CCNc1 ccccc1; c1ccc(cc1)NCCS(=O)(=O)O |
2-PHENYLAMINO-ETHANESULFONIC ACID |