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# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
3201 | 2NL ZINC000098208214 |
2 | C14 H14 Cl N3 O2 | InChI=1S/C14H14ClN3O2/c1- 16-14(19)9-20-12-4-2-3-11 (8-12)18-13-7-10(15)5-6-1 7-13/h2-8H,9H2,1H3,(H,16, 19)(H,17,18); CPVIJBMDWOGCHR-UHFFFAOYSA-N |
O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2; CNC(=O )COc1cccc(Nc2cc(Cl)ccn2)c1; CNC(=O)COc1c ccc(c1)Nc2cc(ccn2)Cl |
2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide |
3202 | 2NM | 2 | C11 H9 F3 N2 O | InChI=1S/C11H9F3N2O/c1-17 -8-4-2-3-7(5-8)9-6-10(16- 15-9)11(12,13)14/h2-6H,1H 3,(H,15,16); ZYXHXNGIOSVJRA-UHFFFAOYSA-N |
COc1cccc(c1)c2cc([nH]n2)C(F)(F)F; FC(F)( F)c1cc(nn1)c2cc(OC)ccc2 |
3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole |
3203 | 2NO CHEMBL1161681 DB09112 |
1 | N O2 | InChI=1S/HNO2/c2-1-3/h(H, 2,3); IOVCWXUNBOPUCH-UHFFFAOYSA-N |
ON=O; [O]N=O; N(=O)[O] | NITROGEN DIOXIDE |
3204 | 2NP DB02892 ZINC000002046788 |
1 | C8 H13 N O4 | InChI=1S/C8H13NO4/c1-5(7( 10)11)3-2-4-6(9)8(12)13/h 6H,1-4,9H2,(H,10,11)(H,12 ,13)/t6-/m0/s1; SGAIRWMSXVAPOO-LURJTMIESA-N |
C=C(CCCC(C(=O)O)N)C(=O)O; C=C(CCC[C@@H]( C(=O)O)N)C(=O)O; N[CH](CCCC(=C)C(O)=O)C( O)=O; N[C@@H](CCCC(=C)C(O)=O)C(O)=O; O=C (O)/C(=C)CCCC(N)C(=O)O |
L-2-AMINO-6-METHYLENE-PIMELIC ACID |
3205 | 2NQ CHEMBL1738719 ZINC000066156936 |
1 | C24 H20 Cl F N4 O3 S | InChI=1S/C24H20ClFN4O3S/c 25-24-22(29-34(31,32)19-4 -2-18(26)3-5-19)14-17(15- 28-24)16-1-6-21-20(13-16) 23(7-8-27-21)30-9-11-33-1 2-10-30/h1-8,13-15,29H,9- 12H2; RTARVPHTCQRSDW-UHFFFAOYSA-N |
Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc 4nccc(N5CCOCC5)c4c3; c1cc(ccc1F)S(=O)(=O )Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5 ; Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3 c(ccnc3cc4)N5CCOCC5 |
N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide |
3206 | 2NR CHEMBL3297945 ZINC000098208216 |
1 | C23 H21 F N2 O5 | InChI=1S/C23H21FN2O5/c1-2 7-17-10-6-8-15(24)20(17)1 4-7-5-9-16-21(14)31-23(26 -16)25-13-11-18(28-2)22(3 0-4)19(12-13)29-3/h5-12H, 1-4H3,(H,25,26); ZDYXRELDNKSUBF-UHFFFAOYSA-N |
COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc( OC)c1OC; Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3 cc(OC)c(OC)c(OC)c3; COc1cccc(c1c2cccc3c2 oc(n3)Nc4cc(c(c(c4)OC)OC)OC)F |
7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine |
3207 | 2NS CHEMBL3298194 ZINC000098208217 |
1 | C23 H20 N4 O4 | InChI=1S/C23H20N4O4/c1-28 -18-10-13(11-19(29-2)22(1 8)30-3)26-23-27-17-9-5-7- 15(21(17)31-23)14-6-4-8-1 6-20(14)25-12-24-16/h4-12 H,1-3H3,(H,24,25)(H,26,27 ); ZWUCWBYYVLQXEP-UHFFFAOYSA-N |
COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2) cc(OC)c1OC; COc1cc(cc(c1OC)OC)Nc2nc3cccc (c3o2)c4cccc5c4[nH]cn5; O(c1cc(cc(OC)c1O C)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C |
7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine |
3208 | 2NT ZINC000058638396 |
0 | C13 H22 N3 O11 P | InChI=1S/C13H22N3O11P/c1- 7-4-16(13(20)15-11(7)19)1 2-10(24-2-3-25-14-6-17)9( 18)8(27-12)5-26-28(21,22) 23/h4,8-10,12,14,17-18H,2 -3,5-6H2,1H3,(H,15,19,20) (H2,21,22,23)/t8-,9-,10-, 12-/m1/s1; FVJMEWQZKWJLGQ-DNRKLUKYSA-N |
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[ CH]2OCCONCO)C(=O)NC1=O; CC1=CN([C@@H]2O[ C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCONC O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C(C(C( O2)COP(=O)(O)O)O)OCCONCO; O=C1NC(=O)N(C= C1C)C2OC(C(O)C2OCCONCO)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)OCCONCO |
2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-MONOPHOSPHATE |
3209 | 2NU ZINC000049306719 |
4 | C9 H12 Br N3 O | InChI=1S/C9H12BrN3O/c1-12 (8-2-3-8)9(14)6-13-5-7(10 )4-11-13/h4-5,8H,2-3,6H2, 1H3; WFHPYRQFVJBTSS-UHFFFAOYSA-N |
CN(C1CC1)C(=O)Cn2cc(Br)cn2; CN(C1CC1)C(= O)Cn2cc(cn2)Br |
2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide |
3210 | 2NV ZINC000098208218 |
8 | C13 H29 N O5 | InChI=1S/C13H29NO5/c1-3-1 5-4-5-16-6-7-17-8-9-18-10 -11-19-12-13(2)14/h13H,3- 12,14H2,1-2H3/t13-/m1/s1; LPPZTQZWMYYVLK-CYBMUJFWSA-N |
NC(C)COCCOCCOCCOCCOCC; CCOCCOCCOCCOCCOC[ CH](C)N; CCOCCOCCOCCOCCOC[C@@H](C)N; CCO CCOCCOCCOCCOCC(C)N |
3,6,9,12,15-pentaoxaoctadecan-17-amine; Jeffamine ED-2001 |
3211 | 2NW ZINC000000331160 |
1 | C9 H7 Br N2 | InChI=1S/C9H7BrN2/c10-7-5 -12-8-4-2-1-3-6(8)9(7)11/ h1-5H,(H2,11,12); TYGUEEGQSYNEHB-UHFFFAOYSA-N |
c1ccc2c(c1)c(c(cn2)Br)N; Nc1c(Br)cnc2ccc cc12; Brc1c(c2ccccc2nc1)N |
3-bromoquinolin-4-amine |
3212 | 2NX ZINC000013739037 |
1 | C9 H12 N O4 P | InChI=1S/C9H12NO4P/c1-13- 15(12,14-2)10-9(11)8-6-4- 3-5-7-8/h3-7H,1-2H3,(H,10 ,11,12); IJZVLPFIUWFOFA-UHFFFAOYSA-N |
COP(=O)(NC(=O)c1ccccc1)OC; O=C(NP(=O)(OC )OC)c1ccccc1; CO[P](=O)(NC(=O)c1ccccc1)O C |
dimethyl benzoylphosphoramidate |
3213 | 2NY | 1 | C12 H16 N4 | InChI=1S/C12H16N4/c1-3-16 (4-2)12-14-10-8-6-5-7-9(1 0)11(13)15-12/h5-8H,3-4H2 ,1-2H3,(H2,13,14,15); JJINOCDZQXZAML-UHFFFAOYSA-N |
n2c1c(cccc1)c(nc2N(CC)CC)N; CCN(CC)c1nc2 ccccc2c(n1)N; CCN(CC)c1nc(N)c2ccccc2n1 |
N~2~,N~2~-diethylquinazoline-2,4-diamine |
3214 | 2NZ ZINC000034979991 |
2 | C10 H10 N2 O | InChI=1S/C10H10N2O/c1-8(1 3)6-12-7-11-9-4-2-3-5-10( 9)12/h2-5,7H,6H2,1H3; LKIVJBZMVMCCCL-UHFFFAOYSA-N |
CC(=O)Cn1cnc2c1cccc2; CC(=O)Cn1cnc2ccccc 12; O=C(C)Cn1c2ccccc2nc1 |
1-(1H-benzimidazol-1-yl)propan-2-one |
3215 | 2O0 CHEMBL1895548 ZINC000000203341 |
1 | C10 H11 N3 O | InChI=1S/C10H11N3O/c11-10 (14)5-6-13-7-12-8-3-1-2-4 -9(8)13/h1-4,7H,5-6H2,(H2 ,11,14); UTOCMNYFMMLILL-UHFFFAOYSA-N |
NC(=O)CCn1cnc2ccccc12; c1ccc2c(c1)ncn2CC C(=O)N; O=C(N)CCn1c2ccccc2nc1 |
3-(1H-benzimidazol-1-yl)propanamide |
3216 | 2O1 ZINC000000519712 |
1 | C12 H10 N2 O | InChI=1S/C12H10N2O/c15-11 -5-6-13-12-8-3-1-2-4-10(8 )14-7-9(11)12/h1-4,7,13H, 5-6H2; PTMYWDHBZAMKMN-UHFFFAOYSA-N |
c1ccc2c(c1)c3c(cn2)C(=O)CCN3; O=C1CCNc2c 1cnc3ccccc23; O=C3c2cnc1ccccc1c2NCC3 |
2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one |
3217 | 2O2 ZINC000263620255 |
4 | C18 H20 N2 O11 P2 | InChI=1S/C18H20N2O11P2/c2 1-16-11(6-7-32(23,24)25)9 -20(17(22)19-16)15-8-13-1 4(30-15)10-29-18(31-13,33 (26,27)28)12-4-2-1-3-5-12 /h1-7,9,13-15H,8,10H2,(H, 19,21,22)(H2,23,24,25)(H2 ,26,27,28)/b7-6+/t13-,14- ,15-,18-/m1/s1; AYSYVLQGVXZPIY-OAIWFRFLSA-N |
c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H ](O3)N4C=C(C(=O)NC4=O)/C=C/P(=O)(O)O)P(= O)(O)O; O[P](O)(=O)/C=C/C1=CN([C@H]2C[C@ H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)= O)C(=O)NC1=O; O=P(O)(O)/C=C/C1=CN(C(=O)N C1=O)C4OC2C(OC(OC2)(c3ccccc3)P(=O)(O)O)C 4; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4C=C(C(= O)NC4=O)C=CP(=O)(O)O)P(=O)(O)O; O[P](O)( =O)C=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c 4ccccc4)[P](O)(O)=O)C(=O)NC1=O |
1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione |
3218 | 2O3 CHEMBL4216748 ZINC000095920545 |
1 | C22 H26 N4 O2 | InChI=1S/C22H26N4O2/c1-15 -21(27)25-18-10-4-9-17(20 (18)24-15)22(28)23-12-6-1 4-26-13-5-8-16-7-2-3-11-1 9(16)26/h2-4,7,9-11,15,24 H,5-6,8,12-14H2,1H3,(H,23 ,28)(H,25,27)/t15-/m1/s1; XBNNWBHEMSYHTJ-OAHLLOKOSA-N |
C[CH]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4cc ccc34; C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN 3CCCc4ccccc34; C[C@@H]1C(=O)Nc2cccc(c2N1 )C(=O)NCCCN3CCCc4c3cccc4; O=C2Nc1cccc(c1 NC2C)C(=O)NCCCN4c3ccccc3CCC4; CC1C(=O)Nc 2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4 |
(3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide |
3219 | 2O4 CHEMBL3752296 ZINC000095920544 |
1 | C23 H28 N4 O3 | InChI=1S/C23H28N4O3/c1-15 -22(28)26-19-8-3-7-18(21( 19)25-15)23(29)24-11-5-13 -27-12-4-6-16-9-10-17(30- 2)14-20(16)27/h3,7-10,14- 15,25H,4-6,11-13H2,1-2H3, (H,24,29)(H,26,28)/t15-/m 1/s1; FBGWKDHQIRVFSD-OAHLLOKOSA-N |
COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H ](C)Nc34)c2c1; CC1C(=O)Nc2cccc(c2N1)C(=O )NCCCN3CCCc4c3cc(cc4)OC; COc1ccc2CCCN(CC CNC(=O)c3cccc4NC(=O)[CH](C)Nc34)c2c1; C[ C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4 c3cc(cc4)OC; O=C2Nc1cccc(c1NC2C)C(=O)NCC CN4c3cc(OC)ccc3CCC4 |
(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide |
3220 | 2O5 CHEMBL3315251 ZINC000143245588 |
1 | C20 H17 Cl N4 O2 | InChI=1S/C20H17ClN4O2/c21 -15-3-1-2-14(11-15)19-23- 18(13-6-7-13)24-20(25-19) 22-16-8-4-12(5-9-16)10-17 (26)27/h1-5,8-9,11,13H,6- 7,10H2,(H,26,27)(H,22,23, 24,25); CJQFUKZLNADPJB-UHFFFAOYSA-N |
O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4ccc c(Cl)c4; OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc (Cl)c3)C4CC4)cc1; c1cc(cc(c1)Cl)c2nc(nc( n2)Nc3ccc(cc3)CC(=O)O)C4CC4 |
(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid |
3221 | 2O6 ZINC000039470954 |
1 | C8 H5 F3 N2 O | InChI=1S/C8H5F3N2O/c9-8(1 0,11)4-1-2-6-5(3-4)7(12)1 3-14-6/h1-3H,(H2,12,13); LSKOZQNIAMSAIB-UHFFFAOYSA-N |
c1cc2c(cc1C(F)(F)F)c(no2)N; Nc1noc2ccc(c c12)C(F)(F)F; FC(F)(F)c2cc1c(onc1N)cc2 |
5-(trifluoromethyl)-1,2-benzoxazol-3-amine |
3222 | 2O7 CHEMBL232942 DB06972 ZINC000016052276 |
1 | C22 H15 Cl2 N3 O | InChI=1S/C22H15Cl2N3O/c23 -17-8-16(9-18(24)10-17)20 -19(13-26)22(6-1-7-27(22) 21(20)28)11-14-2-4-15(12- 25)5-3-14/h2-5,8-10H,1,6- 7,11H2/t22-/m0/s1; TZCXQSNBTXDAJG-QFIPXVFZSA-N |
Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O) Cc4ccc(cc4)C#N; Clc4cc(C=1C(=O)N3C(C=1C# N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4; Clc1cc( Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc (cc4)C#N; c1cc(ccc1CC23CCCN2C(=O)C(=C3C# N)c4cc(cc(c4)Cl)Cl)C#N; c1cc(ccc1C[C@]23 CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N |
7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile; (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile |
3223 | 2O8 ZINC000003306788 |
2 | C8 H6 F3 N O S | InChI=1S/C8H6F3NOS/c9-8(1 0,11)14-6-3-1-5(2-4-6)7(1 2)13/h1-4H,(H2,12,13); ILYWYSLTZOUSID-UHFFFAOYSA-N |
NC(=O)c1ccc(SC(F)(F)F)cc1; FC(F)(F)Sc1cc c(cc1)C(=O)N; c1cc(ccc1C(=O)N)SC(F)(F)F |
4-[(trifluoromethyl)sulfanyl]benzamide |
3224 | 2OA | 0 | C10 H16 N5 O12 P3 | InChI=1/C10H16N5O12P3/c11 -9-8-10(13-3-12-9)15(4-14 -8)7-1-5(16)6(25-7)2-24-2 9(20,21)27-30(22,23)26-28 (17,18)19/h3-7,16H,1-2H2, (H,20,21)(H,22,23)(H2,11, 12,13)(H2,17,18,19)/t5-,6 +,7+/m0/s1/f/h17-18,20,22 H,11H2; SUYVUBYJARFZHO-NMFACBEJDB |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1nc(c 2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H] 3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O )(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@H ]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O) (=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)O P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
2'DEOXYADENOSINE-5'-TRIPHOSPHATE |
3225 | 2OB CHEMBL1097567 ZINC000008437791 |
6 | C45 H78 O2 | InChI=1S/C45H78O2/c1-7-8- 9-10-11-12-13-14-15-16-17 -18-19-20-21-25-43(46)47- 38-30-32-44(5)37(34-38)26 -27-39-41-29-28-40(36(4)2 4-22-23-35(2)3)45(41,6)33 -31-42(39)44/h14-15,26,35 -36,38-42H,7-13,16-25,27- 34H2,1-6H3/b15-14-/t36-,3 8+,39+,40-,41+,42+,44+,45 -/m1/s1; RJECHNNFRHZQKU-RMUVNZEASA-N |
O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC 1)(C)CCC23)C4)C)CCCCCCC\C=C/CCCCCCCC; CC CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3 CC=C2C1)CCC4C(C)CCCC(C)C)C)C; CCCCCCCCC= CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4( C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C )C; CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C @]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@ H]3CC=C2C1)[C@H](C)CCCC(C)C; CCCCCCCC\C= C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C @]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H]( C)CCCC(C)C)C)C |
CHOLESTERYL OLEATE; (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE |
3226 | 2OD CHEMBL3109630 ZINC000095921314 |
4 | C19 H27 N3 O2 | InChI=1S/C19H27N3O2/c1-23 -16-12-14-15(21-18(20)19( 14)6-4-7-19)13-17(16)24-1 1-5-10-22-8-2-3-9-22/h12- 13H,2-11H2,1H3,(H2,20,21); BKCDJTRMYWSXMC-UHFFFAOYSA-N |
O(c2cc1N=C(N)C3(c1cc2OC)CCC3)CCCN4CCCC4; COc1cc2c(cc1OCCCN3CCCC3)N=C(N)C24CCC4; COc1cc2c(cc1OCCCN3CCCC3)N=C(C24CCC4)N |
5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine |
3227 | 2OE CHEMBL2178856 ZINC000095576518 |
1 | C18 H15 N O2 | InChI=1S/C18H15NO2/c1-13- 10-17(21-16-9-5-8-15(20)1 1-16)12-18(19-13)14-6-3-2 -4-7-14/h2-12,20H,1H3; SJHYRSDSTDNDIP-UHFFFAOYSA-N |
O(c1cccc(O)c1)c2cc(nc(c2)C)c3ccccc3; Cc1 cc(Oc2cccc(O)c2)cc(n1)c3ccccc3; Cc1cc(cc (n1)c2ccccc2)Oc3cccc(c3)O |
3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol |
3228 | 2OF | 0 | Fe H4 O2 | InChI=1/Fe.2H2O/h;2*1H2/q +2;;/rFeH4O2/c2-1-3/h2-3H 2/q+2; NCNCGGDMXMBVIA-AQMPOSBLAQ |
[OH2][Fe+2][OH2]; O|[Fe++]|O | FERROUS ION, 2 WATERS COORDINATED |
3229 | 2OG | 0 | C5 H6 O5 | InChI=1/C5H6O5/c6-3(5(9)1 0)1-2-4(7)8/h1-2H2,(H,7,8 )(H,9,10)/f/h7,9H; KPGXRSRHYNQIFN-AUDIXQRPCH |
O=C(O)C(=O)CCC(=O)O; C(CC(=O)O)C(=O)C(=O )O; OC(=O)CCC(=O)C(O)=O |
2-OXO-GLUTARIC ACID |
3230 | 2OH CHEMBL418971 DB06973 ZINC000000056434 |
13 | C15 H16 O2 | InChI=1S/C15H16O2/c1-15(2 ,11-3-7-13(16)8-4-11)12-5 -9-14(17)10-6-12/h3-10,16 -17H,1-2H3; IISBACLAFKSPIT-UHFFFAOYSA-N |
Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C; CC(C)(c1c cc(cc1)O)c2ccc(cc2)O; CC(C)(c1ccc(O)cc1) c2ccc(O)cc2 |
4,4'-PROPANE-2,2-DIYLDIPHENOL; 4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A |
3231 | 2OI | 1 | C19 H17 Cl N2 O2 | InChI=1S/C19H17ClN2O2/c1- 24-16-7-6-14-17-13(8-9-21 -19(14)23)15(22-18(16)17) 10-11-2-4-12(20)5-3-11/h2 -7,22H,8-10H2,1H3,(H,21,2 3); BBDGBXJCUOGYNT-UHFFFAOYSA-N |
COc1ccc2c3c1[nH]c(c3CCNC2=O)Cc4ccc(cc4)C l; COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH ]c1c23 |
2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one |
3232 | 2OJ CHEMBL3343300 ZINC000150340312 |
1 | C40 H50 Cl N3 O14 S | InChI=1S/C40H50ClN3O14S/c 1-22(2)44-15-13-27(14-16- 44)39(49)42-35-29(9-7-10- 30(35)53-20-28-19-31(58-4 3-28)33-11-12-34(41)59-33 )50-17-8-18-51-40-38(56-2 6(6)48)37(55-25(5)47)36(5 4-24(4)46)32(57-40)21-52- 23(3)45/h7,9-12,19,22,27, 32,36-38,40H,8,13-18,20-2 1H2,1-6H3,(H,42,49)/t32-, 36-,37+,38-,40-/m1/s1; GNVQZTIXGHEXLF-NIURAOKHSA-N |
CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C @H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)= O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl) cc5; Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC( COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c 4NC(=O)C3CCN(C(C)C)CC3)cc5; CC(C)N1CCC(C C1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl )OCCCOC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(= O)C)OC(=O)C; CC(C)N1CCC(CC1)C(=O)Nc2c(OC CCO[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH] (OC(C)=O)[CH]3OC(C)=O)cccc2OCc4cc(on4)c5 sc(Cl)cc5; CC(C)N1CCC(CC1)C(=O)Nc2c(cccc 2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H ]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C )OC(=O)C)OC(=O)C |
N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide |
3233 | 2OK CHEMBL2178862 ZINC000095572133 |
4 | C21 H21 N O3 | InChI=1S/C21H21NO3/c1-14- 9-18(24-4)12-19(10-14)25- 20-11-15(2)22-21(13-20)16 -5-7-17(23-3)8-6-16/h5-13 H,1-4H3; WAAJEIGWGSZNPQ-UHFFFAOYSA-N |
Cc1cc(cc(c1)Oc2cc(nc(c2)c3ccc(cc3)OC)C)O C; COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc( C)n2; O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3c cc(OC)cc3 |
4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine |
3234 | 2OL CHEMBL3128042 ZINC000098208220 |
2 | C22 H26 N6 O2 | InChI=1S/C22H26N6O2/c1-30 -14-13-25-21-26-17-6-5-16 (7-11-22(29)9-3-2-4-10-22 )15-18(17)28(21)19-8-12-2 4-20(23)27-19/h5-6,8,12,1 5,29H,2-4,9-10,13-14H2,1H 3,(H,25,26)(H2,23,24,27); RZXMIHOUHYSGJO-UHFFFAOYSA-N |
COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)C CCCC4; OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc (ncc3)N)CCCCC4; COCCNc1nc2ccc(cc2n1c3ccn c(n3)N)C#CC4(CCCCC4)O |
1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol |
3235 | 2OM ZINC000058633028 |
24 | C10 H15 N2 O11 P | InChI=1S/C10H15N2O11P/c13 -5-1-3(9(16)17)12(10(18)1 1-5)8-7(15)6(14)4(23-8)2- 22-24(19,20)21/h3-4,6-8,1 4-15H,1-2H2,(H,16,17)(H,1 1,13,18)(H2,19,20,21)/t3- ,4-,6-,7-,8-/m1/s1; ZVESSEXVBFSYOC-NFTAXOAUSA-N |
C1C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O) O)O)C(=O)O; C1[C@@H](N(C(=O)NC1=O)[C@H]2 [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C (=O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO [P](O)(O)=O)N2[C@H](CC(=O)NC2=O)C(O)=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2 [CH](CC(=O)NC2=O)C(O)=O; O=C(O)C1N(C(=O) NC(=O)C1)C2OC(C(O)C2O)COP(=O)(O)O |
5,6-dihydroorotidine 5'-monophosphate |
3236 | 2ON CHEMBL218762 ZINC000018127213 |
3 | C5 H4 N4 O S | InChI=1S/C5H4N4OS/c10-4-2 -3(7-1-6-2)8-5(11)9-4/h1H ,(H3,6,7,8,9,10,11); XNHFAGRBSMMFKL-UHFFFAOYSA-N |
O=C1c2ncnc2N=C(S)N1; SC1=Nc2[nH]cnc2C(=O )N1; c1[nH]c2c(n1)C(=O)NC(=N2)S |
2-sulfanyl-1,9-dihydro-6H-purin-6-one |
3237 | 2OO CHEMBL3128055 ZINC000098208221 |
1 | C17 H19 N7 O | InChI=1S/C17H19N7O/c1-4-1 9-15-22-12-6-5-11(7-8-17( 2,3)25)9-13(12)24(15)16-2 1-10-20-14(18)23-16/h5-6, 9-10,25H,4H2,1-3H3,(H,19, 22)(H2,18,20,21,23); NDZPPXQOOUNQTQ-UHFFFAOYSA-N |
CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O ; CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C )O; n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncn c(n3)N |
4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol |
3238 | 2OP CHEMBL330546 DB14475 ZINC000004658560 |
0 | C3 H6 O3 | InChI=1S/C3H6O3/c1-2(4)3( 5)6/h2,4H,1H3,(H,5,6)/t2- /m0/s1; JVTAAEKCZFNVCJ-REOHCLBHSA-N |
C[C@@H](C(=O)O)O; O=C(O)C(O)C; C[CH](O)C (O)=O; C[C@H](O)C(O)=O; CC(C(=O)O)O |
(2S)-2-HYDROXYPROPANOIC ACID |
3239 | 2OQ CHEMBL3128050 ZINC000098208222 |
1 | C19 H20 N6 O | InChI=1S/C19H20N6O/c1-13- 23-15-6-5-14(7-10-19(26)8 -3-2-4-9-19)11-16(15)25(1 3)18-22-12-21-17(20)24-18 /h5-6,11-12,26H,2-4,8-9H2 ,1H3,(H2,20,21,22,24); RSIUBEYNBJJYTG-UHFFFAOYSA-N |
Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4) O; Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CC CCC4; n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4 ncnc(n4)N |
1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol |
3240 | 2OR | 2 | C6 H15 N4 O4 | InChI=1S/C6H14N4O4/c7-3(5 (13)14)4(12)2(11)1-10-6(8 )9/h2-4,11-12H,1,7H2,(H,1 3,14)(H4,8,9,10)/p+1/t2-, 3+,4+/m1/s1; LYAOXRAIEOXDDL-UZBSEBFBSA-O |
N[CH]([CH](O)[CH](O)CNC(N)=[NH2+])C(O)=O ; C(C(C(C(C(=O)O)N)O)O)NC(=[NH2+])N; C([ C@H]([C@@H]([C@@H](C(=O)O)N)O)O)NC(=[NH2 +])N; N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[N H2+])C(O)=O; O=C(O)C(N)C(O)C(O)CNC(=[NH2 +])\N |
amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium |
3241 | 2OS | 0 | C20 H36 O12 | InChI=1S/C20H36O12/c1-2-3 -4-5-6-7-13(24)30-17-14(2 5)11(8-21)29-19(16(17)27) 32-20(10-23)18(28)15(26)1 2(9-22)31-20/h11-12,14-19 ,21-23,25-28H,2-10H2,1H3/ t11-,12-,14-,15-,16-,17+, 18+,19-,20+/m1/s1; NMVDZWILYFXVBZ-PQJCEUABSA-N |
CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O [C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O; O =C(OC1C(O)C(OC(CO)C1O)OC2(OC(C(O)C2O)CO) CO)CCCCCCC; CCCCCCCC(=O)O[C@H]1[C@H](O)[ C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@ H](O)[C@@H]2O)[C@@H]1O; CCCCCCCC(=O)OC1C (C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O; C CCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([ C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO) O)O)CO)CO)O |
3-N-OCTANOYLSUCROSE; 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE |
3242 | 2OT ZINC000058655666 |
0 | C14 H24 N3 O10 P | InChI=1S/C14H24N3O10P/c1- 8-6-17(14(20)15-12(8)19)1 3-11(24-4-5-25-16(2)3)10( 18)9(27-13)7-26-28(21,22) 23/h6,9-11,13,18H,4-5,7H2 ,1-3H3,(H,15,19,20)(H2,21 ,22,23)/t9-,10-,11-,13-/m 1/s1; OPZZJWKFPFNZJV-PRULPYPASA-N |
CN(C)OCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O) O[CH]1N2C=C(C)C(=O)NC2=O; CN(C)OCCO[C@@H ]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2 C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)C2C( C(C(O2)COP(=O)(O)O)O)OCCON(C)C; CC1=CN(C (=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C OP(=O)(O)O)O)OCCON(C)C; O=C1NC(=O)N(C=C1 C)C2OC(C(O)C2OCCON(C)C)COP(=O)(O)O |
2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE |
3243 | 2OU ZINC000263620677 |
1 | C15 H25 O22 P5 | InChI=1S/C15H25O22P5/c16- 9(7-38(17,18)19)33-11-14( 36-41(26,27)28)12(34-39(2 0,21)22)10(32-6-8-4-2-1-3 -5-8)13(35-40(23,24)25)15 (11)37-42(29,30)31/h1-5,1 0-15H,6-7H2,(H2,17,18,19) (H2,20,21,22)(H2,23,24,25 )(H2,26,27,28)(H2,29,30,3 1)/t10-,11+,12+,13-,14+,1 5-; KVXFVNYXADEMDE-FYYZZUKCSA-N |
O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O )[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH]( O[P](O)(O)=O)[CH]1O[P](O)(O)=O; c1ccc(cc 1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OC (=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[ P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O) =O)[C@H](O[P](O)(O)=O)[C@H](OCc2ccccc2)[ C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O; c1 ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2 OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)O P(=O)(O)O)OP(=O)(O)O; O=P(O)(O)CC(=O)OC2 C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C (OP(=O)(O)O)C2OP(=O)(O)O |
(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid |
3244 | 2OV ZINC000263621363 |
1 | C20 H28 O18 P4 | InChI=1S/C20H28O18P4/c21- 39(22,23)35-17-15(33-11-1 3-7-3-1-4-8-13)18(36-40(2 4,25)26)20(38-42(30,31)32 )16(19(17)37-41(27,28)29) 34-12-14-9-5-2-6-10-14/h1 -10,15-20H,11-12H2,(H2,21 ,22,23)(H2,24,25,26)(H2,2 7,28,29)(H2,30,31,32)/t15 -,16+,17-,18+,19-,20+; ZTUVPCVFCISGDF-YUNYCSSDSA-N |
c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H ]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O )(O)O)OP(=O)(O)O; O=P(O)(O)OC3C(OCc1cccc c1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc 2)C3OP(=O)(O)O; O[P](O)(=O)O[C@@H]1[C@@H ](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O [P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P] (O)(O)=O; c1ccc(cc1)COC2C(C(C(C(C2OP(=O) (O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP (=O)(O)O; O[P](O)(=O)O[CH]1[CH](OCc2cccc c2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[ CH](OCc3ccccc3)[CH]1O[P](O)(O)=O |
(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)] |
3245 | 2OW CHEMBL1800955 DB11816 ZINC000038253214 |
6 | C20 H24 F N5 O3 | InChI=1S/C20H24FN5O3/c1-1 4-6-7-16(12-22-14)23-19(2 7)24-17-5-3-4-15(18(17)21 )13-25-8-10-26(11-9-25)20 (28)29-2/h3-7,12H,8-11,13 H2,1-2H3,(H2,23,24,27); RFUBTTPMWSKEIW-UHFFFAOYSA-N |
O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C )ccc2)CC3; Cc1ccc(cn1)NC(=O)Nc2cccc(c2F) CN3CCN(CC3)C(=O)OC; COC(=O)N1CCN(CC1)Cc2 cccc(NC(=O)Nc3ccc(C)nc3)c2F |
methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate; omecamtiv mercarbil |
3246 | 2OX CHEMBL4280965 ZINC000098208226 |
4 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c1-8- 12(18)13(19)11(14-8)10-7- 17(16-15-10)9-5-3-2-4-6-9 /h2-8,11-14,18-19H,1H3/t8 -,11-,12+,13-/m0/s1; HPPFSIKUULBMIZ-KNDHEWATSA-N |
C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3 ccccc3)O)O; CC1C(C(C(N1)c2cn(nn2)c3ccccc 3)O)O; C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn 2)c3ccccc3; n2nn(c1ccccc1)cc2C3NC(C)C(O) C3O; C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2c n(nn2)c3ccccc3 |
(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol |
3247 | 2OY ZINC000098208227 |
8 | C14 H23 Cl N2 O3 S | InChI=1S/C14H23ClN2O3S/c1 -11-5-7-12(8-6-11)21(19,2 0)17-13(14(18)10-15)4-2-3 -9-16/h5-8,13-14,17-18H,2 -4,9-10,16H2,1H3/t13-,14+ /m0/s1; HBYAITRXPLQDLO-UONOGXRCSA-N |
O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C; Cc 1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H]( O)CCl; Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(CC l)O; Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)[ C@@H](CCl)O; Cc1ccc(cc1)[S](=O)(=O)N[CH] (CCCCN)[CH](O)CCl |
N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form); Tosyllysine Chloromethyl Ketone (Bound Form) |
3248 | 2OZ ZINC000098208228 |
2 | C13 H17 F N2 O4 S | InChI=1S/C13H17FN2O4S/c14 -7-1-3-8(4-2-7)15-13(21)1 6-5-10(18)12(20)11(19)9(1 6)6-17/h1-4,9-12,17-20H,5 -6H2,(H,15,21)/t9-,10+,11 +,12-/m1/s1; WPBCEOLJVINCLL-NOOOWODRSA-N |
c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F; c1 cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H] 2CO)O)O)O)F; OC[CH]1[CH](O)[CH](O)[CH](O )CN1C(=S)Nc2ccc(F)cc2; OC[C@@H]1[C@H](O) [C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2; S =C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO |
(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide |
3249 | 2P0 CHEMBL1160294 ZINC000095539351 |
6 | C7 H13 N O10 P2 | InChI=1S/C7H13NO10P2/c9-6 (8-3-1-2-5(8)7(10)11)4-17 -20(15,16)18-19(12,13)14/ h5H,1-4H2,(H,10,11)(H,15, 16)(H2,12,13,14)/t5-/m0/s 1; JFTJDUMMWOSHFL-YFKPBYRVSA-N |
OC(=O)[C@@H]1CCCN1C(=O)CO[P](O)(=O)O[P]( O)(O)=O; C1CC(N(C1)C(=O)COP(=O)(O)OP(=O) (O)O)C(=O)O; O=C(N1C(C(=O)O)CCC1)COP(=O) (O)OP(=O)(O)O; C1C[C@H](N(C1)C(=O)CO[P@] (=O)(O)OP(=O)(O)O)C(=O)O; OC(=O)[CH]1CCC N1C(=O)CO[P](O)(=O)O[P](O)(O)=O |
1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline; diphosphoglycolylproline |
3250 | 2P1 CHEMBL3260358 |
5 | C21 H15 F3 N4 O3 S | InChI=1S/C21H15F3N4O3S/c2 2-21(23,24)16-2-1-3-18(9- 16)32(30,31)17-6-4-13(5-7 -17)10-26-20(29)15-8-14-1 2-27-28-19(14)25-11-15/h1 -9,11-12H,10H2,(H,26,29)( H,25,27,28); LKBHAGGICJWHQQ-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3c c4c[nH]nc4nc3)C(F)(F)F; FC(F)(F)c1cccc(c 1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4 c3)cc2; FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc (cc2)CNC(=O)c3cc4cnnc4nc3 |
N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
3251 | 2P2 ZINC000095920963 |
1 | C25 H38 N2 O4 | InChI=1S/C25H38N2O4/c1-25 (2,3)22-15-14-20(24(31)26 -16-8-12-19(26)21(29)17-2 8)27(22)23(30)13-7-11-18- 9-5-4-6-10-18/h4-6,9-10,1 9-22,28-29H,7-8,11-17H2,1 -3H3/t19-,20-,21-,22+/m0/ s1; JCVMLVYNFGCSKG-MYGLTJDJSA-N |
CC(C)(C)C1CCC(N1C(=O)CCCc2ccccc2)C(=O)N3 CCCC3C(CO)O; CC(C)(C)[C@H]1CC[C@H](N1C(= O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@H](CO)O ; O=C(N2C(C(=O)N1C(C(O)CO)CCC1)CCC2C(C)( C)C)CCCc3ccccc3; CC(C)(C)[CH]1CC[CH](N1C (=O)CCCc2ccccc2)C(=O)N3CCC[CH]3[CH](O)CO ; CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2cccc c2)C(=O)N3CCC[C@H]3[C@@H](O)CO |
1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one |
3252 | 2P3 ZINC000013556315 |
5 | C10 H9 N3 O2 S | InChI=1S/C10H9N3O2S/c16-1 0-11-9(12-13-10)8-5-14-6- 3-1-2-4-7(6)15-8/h1-4,8H, 5H2,(H2,11,12,13,16)/t8-/ m1/s1; WDUGNJIRKJHDNF-MRVPVSSYSA-N |
S=C1NN=C(N1)[CH]2COc3ccccc3O2; S=C1NN=C( N1)C2Oc3ccccc3OC2; c1ccc2c(c1)OC[C@@H](O 2)C3=NNC(=S)N3; S=C1NN=C(N1)[C@H]2COc3cc ccc3O2; c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3 |
5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
3253 | 2P4 ZINC000095920865 |
1 | C20 H26 N2 O4 | InChI=1S/C20H26N2O4/c23-1 3-18(24)17-10-5-11-22(17) 20(26)16-9-4-8-15(16)19(2 5)21-12-14-6-2-1-3-7-14/h 1-3,6-8,16-18,23-24H,4-5, 9-13H2,(H,21,25)/t16-,17+ ,18+/m1/s1; YWYIBAJVRQWUCG-SQNIBIBYSA-N |
OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCC=C2C(=O) NCc3ccccc3; O=C(N1C(C(O)CO)CCC1)C3C(C(=O )NCc2ccccc2)=CCC3; c1ccc(cc1)CNC(=O)C2=C CC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O; OC[C @H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O )NCc3ccccc3; c1ccc(cc1)CNC(=O)C2=CCCC2C( =O)N3CCCC3C(CO)O |
(5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide |
3254 | 2P5 CHEMBL3263640 ZINC000098208229 |
2 | C34 H35 N7 O3 | InChI=1S/C34H35N7O3/c1-21 -26(6-5-7-27(21)38-32(42) 22-8-12-24(13-9-22)34(2,3 )4)29-39-30-28(35-20-36-3 0)31(40-29)37-25-14-10-23 (11-15-25)33(43)41-16-18- 44-19-17-41/h5-15,20H,16- 19H2,1-4H3,(H,38,42)(H2,3 5,36,37,39,40); IGXJXMLDIIGDNE-UHFFFAOYSA-N |
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc( Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3; O =C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3 ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6; Cc1c( cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n 3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4 |
4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide |
3255 | 2P6 CHEMBL189620 ZINC000013584669 |
1 | C20 H25 N3 O2 | InChI=1S/C20H25N3O2/c21-1 5-17-10-5-13-22(17)20(25) 18-11-6-14-23(18)19(24)12 -4-9-16-7-2-1-3-8-16/h1-3 ,7-8,17-18H,4-6,9-14H2/t1 7-,18-/m0/s1; SPXFAUXQZWJGCJ-ROUUACIJSA-N |
c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N ; O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[C H]3C#N; O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2c cccc2)CCC3; O=C(CCCc1ccccc1)N2CCC[C@H]2C (=O)N3CCC[C@H]3C#N; c1ccc(cc1)CCCC(=O)N2 CCC[C@H]2C(=O)N3CCC[C@H]3C#N |
(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile |
3256 | 2P7 CHEMBL2146887 ZINC000060326296 |
1 | C16 H12 F3 I N2 O2 | InChI=1S/C16H12F3IN2O2/c1 7-11-3-2-10(16(24)22-6-9( 23)7-22)15(14(11)19)21-13 -4-1-8(20)5-12(13)18/h1-5 ,9,21,23H,6-7H2; COACPTNNJAFVAN-UHFFFAOYSA-N |
c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C 3)O; OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc( I)cc3F; O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc 2)N3CC(O)C3 |
[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE |
3257 | 2P8 ZINC000095920866 |
1 | C19 H27 N3 O4 | InChI=1S/C19H27N3O4/c23-1 3-17(24)15-8-4-10-21(15)1 8(25)16-9-5-11-22(16)19(2 6)20-12-14-6-2-1-3-7-14/h 1-3,6-7,15-17,23-24H,4-5, 8-13H2,(H,20,26)/t15-,16- ,17-/m0/s1; KPSYULVHJGJVEA-ULQDDVLXSA-N |
OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)N Cc3ccccc3; OC[C@H](O)[C@@H]1CCCN1C(=O)[C @@H]2CCCN2C(=O)NCc3ccccc3; c1ccc(cc1)CNC (=O)N2CCCC2C(=O)N3CCCC3C(CO)O; O=C(N1C(C (O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3; c1c cc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H] 3[C@H](CO)O |
(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide |
3258 | 2P9 CHEMBL3088230 ZINC000098208230 |
1 | C29 H18 Cl3 N3 O5 S | InChI=1S/C29H18Cl3N3O5S/c 30-20-8-6-18(12-22(20)32) 35-24(13-23(34-35)28(36)3 7)16-3-1-15(2-4-16)14-33- 27(41)19-7-5-17(11-21(19) 31)25-9-10-26(40-25)29(38 )39/h1-13H,14H2,(H,33,41) (H,36,37)(H,38,39); RSWLTGWUCSWTHA-UHFFFAOYSA-N |
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3cc c(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O; c 1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O )O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O; O=C( O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C NC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 |
5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
3259 | 2PA CHEMBL333905 ZINC000267324716 |
4 | H5 N2 O2 P | InChI=1S/H5N2O2P/c1-5(2,3 )4/h(H5,1,2,3,4); ANCLJVISBRWUTR-UHFFFAOYSA-N |
O=P(O)(N)N; NP(=O)(N)O; N[P](N)(O)=O | DIAMIDOPHOSPHATE |
3260 | 2PB DB04340 |
1 | C7 H5 O5 P | InChI=1S/C7H7O5P/c8-7(9)5 -3-1-2-4-6(5)12-13(10)11/ h1-4,13H,(H,8,9)(H,10,11) /p-2; BTPFLIXGJHTRNG-UHFFFAOYSA-L |
[O-]C(=O)c1ccccc1O[PH]([O-])=O; c1ccc(c( c1)C(=O)[O-])O[P@H](=O)[O-]; c1ccc(c(c1) C(=O)[O-])OP(=O)[O-]; O=P([O-])Oc1ccccc1 C([O-])=O |
2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE |
3261 | 2PC CHEMBL18591 DB02838 |
2 | C5 H7 N O2 | InChI=1S/C5H7NO2/c7-5(8)4 -2-1-3-6-4/h1-3H2,(H,7,8); RHTAIKJZSXNELN-UHFFFAOYSA-N |
[O-]C(=O)C1=[NH+]CCC1; C1CC(=[NH+]C1)C(= O)[O-] |
3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE |
3262 | 2PD CHEMBL255134 DB06974 ZINC000029128056 |
2 | C23 H24 N4 O5 S | InChI=1S/C23H24N4O5S/c1-1 4(2)11-12-27-23(29)19(21( 28)20(25-27)15-7-5-4-6-8- 15)22-24-17-10-9-16(32-3) 13-18(17)33(30,31)26-22/h 4-10,13-14,28H,11-12H2,1- 3H3,(H,24,26); HTTWNUWLEOXVKB-UHFFFAOYSA-N |
CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=N c4ccc(cc4S(=O)(=O)N3)OC; O=C4N(N=C(c1ccc cc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3 )CCC(C)C; COc1ccc2N=C(N[S](=O)(=O)c2c1)C 3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4 |
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one; 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one |
3263 | 2PE ZINC000003874716 |
0 | C18 H38 O10 | InChI=1S/C18H38O10/c19-1- 3-21-5-7-23-9-11-25-13-15 -27-17-18-28-16-14-26-12- 10-24-8-6-22-4-2-20/h19-2 0H,1-18H2; YZUUTMGDONTGTN-UHFFFAOYSA-N |
C(COCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOCCOC COCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO)CCOCCO CCOCCOCCOCCO |
NONAETHYLENE GLYCOL |
3264 | 2PF | 1 | C36 H38 F5 N9 O16 P2 | InChI=1S/C36H38F5N9O16P2/ c1-11-3-14-15(4-12(11)2)5 0-19(53)5-13(20-21(37)23( 39)25(41)24(40)22(20)38)3 6(50)33(46-35(58)47-34(36 )57)48(14)6-16(51)27(54)1 7(52)7-63-67(59,60)66-68( 61,62)64-8-18-28(55)29(56 )32(65-18)49-10-45-26-30( 42)43-9-44-31(26)49/h3-4, 9-10,13,16-19,27-29,32,51 -56H,5-8H2,1-2H3,(H,59,60 )(H,61,62)(H2,42,43,44)(H ,47,57,58)/t13-,16+,17-,1 8-,19-,27+,28-,29-,32-,36 +/m1/s1; QDMUANQYABZWEZ-AWBLDTLLSA-N |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@ @]2[C@@H](C[C@@H]4c5c(c(c(c(c5F)F)F)F)F) O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P @@](=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6 )n7cnc8c7ncnc8N)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)c8c(F)c(F)c(F)c(F)c8F; Cc1cc2N(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)n4c nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H] (C[C@@H](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8 F; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C 4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O 5)n6cnc7c6ncnc7N)O)O)O)O)O)c8c(c(c(c(c8F )F)F)F)F)O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate |
3265 | 2PG DB01709 ZINC000003869232 |
72 | C3 H7 O7 P | InChI=1S/C3H7O7P/c4-1-2(3 (5)6)10-11(7,8)9/h2,4H,1H 2,(H,5,6)(H2,7,8,9)/t2-/m 1/s1; GXIURPTVHJPJLF-UWTATZPHSA-N |
C(C(C(=O)O)OP(=O)(O)O)O; O=P(O)(O)OC(C(= O)O)CO; C([C@H](C(=O)O)OP(=O)(O)O)O; OC[ C@@H](O[P](O)(O)=O)C(O)=O; OC[CH](O[P](O )(O)=O)C(O)=O |
2-PHOSPHOGLYCERIC ACID |
3266 | 2PH CHEMBL1229984 |
1 | C7 H11 N5 O8 P2 | InChI=1S/C7H11N5O8P2/c8-7 -11-5-4(6(13)12-7)10-3(1- 9-5)2-19-22(17,18)20-21(1 4,15)16/h1-2H2,(H,17,18)( H2,14,15,16)(H4,8,9,11,12 ,13); FCQGJGLSOWZZON-UHFFFAOYSA-N |
C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(= O)(O)O; C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@ ](=O)(O)OP(=O)(O)O; O=P(O)(O)OP(=O)(O)OC C1=NC=2C(=O)NC(=NC=2NC1)N; NC1=NC2=C(N=C (CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1; NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O) =O)C(=O)N1 |
[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE |
3267 | 2PI | 0 | C5 H11 N O2 | InChI=1/C5H11NO2/c1-2-3-4 (6)5(7)8/h4H,2-3,6H2,1H3, (H,7,8)/t4-/m0/s1/f/h7H; SNDPXSYFESPGGJ-XWEZEGGSDX |
CCC[CH](N)C(O)=O; CCC[C@H](N)C(O)=O; CCC [C@@H](C(=O)O)N; O=C(O)C(N)CCC; CCCC(C(= O)O)N |
2-AMINO-PENTANOIC ACID |
3268 | 2PJ ZINC000230583357 |
2 | C23 H24 F2 N2 O2 | InChI=1S/C23H24F2N2O2/c1- 23(2,3)29-22(28)27-14-17( 19-12-18(24)8-9-20(19)25) 11-15-10-16-6-4-5-7-21(16 )26-13-15/h4-10,12-13,17H ,11,14H2,1-3H3,(H,27,28)/ t17-/m1/s1; IRFHMTUHTBSEBK-QGZVFWFLSA-N |
Fc1cc(c(F)cc1)C(CNC(=O)OC(C)(C)C)Cc2cc3c cccc3nc2; CC(C)(C)OC(=O)NCC(Cc1cc2ccccc2 nc1)c3cc(ccc3F)F; CC(C)(C)OC(=O)NC[CH](C c1cnc2ccccc2c1)c3cc(F)ccc3F; CC(C)(C)OC( =O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F ; CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1 )c3cc(ccc3F)F |
tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate |
3269 | 2PK ZINC000004473160 |
2 | C10 H8 N2 O2 S | InChI=1S/C10H8N2O2S/c11-1 0-12-9(14)8(15-10)5-6-1-3 -7(13)4-2-6/h1-5,13H,(H2, 11,12,14)/b8-5+; YBHQCJILTOVLHD-VMPITWQZSA-N |
c1cc(ccc1C=C2C(=O)NC(=N)S2)O; Oc1ccc(cc1 )C=C2SC(=N)NC2=O; [H]/N=C\1/NC(=O)/C(=C\ c2ccc(cc2)O)/S1; Oc1ccc(cc1)\C=C/2SC(=N) NC/2=O |
(5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one |
3270 | 2PL | 0 | C2 H5 O6 P | InChI=1/C2H5O6P/c3-2(4)1- 8-9(5,6)7/h1H2,(H,3,4)(H2 ,5,6,7)/f/h3,5-6H; ASCFNMCAHFUBCO-VDBCHIHOCB |
OC(=O)CO[P](O)(O)=O; C(C(=O)O)OP(=O)(O)O ; O=P(O)(O)OCC(=O)O |
PHOSPHOGLYCOLIC ACID |
3271 | 2PM CHEMBL657 DB01075 ZINC000000020244 |
3 | C17 H21 N O | InChI=1S/C17H21NO/c1-18(2 )13-14-19-17(15-9-5-3-6-1 0-15)16-11-7-4-8-12-16/h3 -12,17H,13-14H2,1-2H3; ZZVUWRFHKOJYTH-UHFFFAOYSA-N |
O(CCN(C)C)C(c1ccccc1)c2ccccc2; CN(C)CCOC (c1ccccc1)c2ccccc2 |
N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE; DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE |
3272 | 2PN CHEMBL265450 ZINC000263621374 |
34 | H5 N O6 P2 | InChI=1S/H5NO6P2/c2-8(3,4 )1-9(5,6)7/h(H5,1,2,3,4,5 ,6,7); GNGSOPFGGKKDQP-UHFFFAOYSA-N |
O[P](O)(=O)N[P](O)(O)=O; N(P(=O)(O)O)P(= O)(O)O; O=P(O)(O)NP(=O)(O)O |
IMIDODIPHOSPHORIC ACID |
3273 | 2PO | 17 | H O3 P | InChI=1S/H3O3P/c1-4(2)3/h 4H,(H2,1,2,3)/p-2; ABLZXFCXXLZCGV-UHFFFAOYSA-L |
[O-]P([O-])=O; [O-][PH]([O-])=O; [O-]P(= O)[O-] |
PHOSPHONATE |
3274 | 2PP CHEMBL109 DB00313 ZINC000003008621 |
0 | C8 H16 O2 | InChI=1S/C8H16O2/c1-3-5-7 (6-4-2)8(9)10/h7H,3-6H2,1 -2H3,(H,9,10); NIJJYAXOARWZEE-UHFFFAOYSA-N |
O=C(O)C(CCC)CCC; CCCC(CCC)C(O)=O; CCCC(C CC)C(=O)O |
2-PROPYL-PENTANOIC ACID |
3275 | 2PQ CHEMBL508163 ZINC000042834179 |
1 | C38 H41 N O5 | InChI=1S/C38H41NO5/c1-4-1 1-30-26-31(36(40)29-19-17 -28(18-20-29)27-12-6-5-7- 13-27)21-22-34(30)43-25-1 0-24-39-23-9-14-32-33(39) 15-8-16-35(32)44-38(2,3)3 7(41)42/h5-8,12-13,15-22, 26H,4,9-11,14,23-25H2,1-3 H3,(H,41,42); JWJGBYOYIUOQEB-UHFFFAOYSA-N |
CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C( =O)O)C(=O)c4ccc(cc4)c5ccccc5; O=C(O)C(Oc 1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3cccc c3)cc4)cc5CCC)(C)C; CCCc1cc(ccc1OCCCN2CC Cc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc 4)c5ccccc5 |
2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid |
3276 | 2PR ZINC000058631576 |
0 | C10 H14 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 10-12-2-5-9(14-10)15(4-13 -5)8-1-6(16)7(21-8)3-20-2 2(17,18)19/h2,4,6-8,16H,1 ,3H2,(H2,11,12,14)(H2,17, 18,19)/t6-,7+,8+/m0/s1; XLBUIHNMZIQVTK-XLPZGREQSA-N |
c1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H]( O3)COP(=O)(O)O)O; Nc1ncc2ncn([CH]3C[CH]( O)[CH](CO[P](O)(O)=O)O3)c2n1; Nc1ncc2ncn ([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3) c2n1; c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP( =O)(O)O)O; O=P(O)(O)OCC3OC(n2cnc1cnc(nc1 2)N)CC3O |
2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSPHATE; 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE |
3277 | 2PS ZINC000098208231 |
0 | C17 H21 N O3 S | InChI=1S/C17H21NO3S/c18-1 6(12-11-15-7-3-1-4-8-15)1 3-14-22(19,20)21-17-9-5-2 -6-10-17/h1-10,16H,11-14, 18H2/t16-/m0/s1; QVFYBMULUDUABA-INIZCTEOSA-N |
c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)N; N[ C@@H](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2; c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2 )N; O=S(=O)(Oc1ccccc1)CCC(N)CCc2ccccc2; N[CH](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2 |
phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate |
3278 | 2PT | 0 | C20 H29 N6 Pt S | InChI=1S/C18H20N4S.C2H8N2 .Pt/c1-19-18(23)22(2)12-1 1-20-17-13-7-3-5-9-15(13) 21-16-10-6-4-8-14(16)17;3 -1-2-4;/h3-10H,11-12H2,1- 2H3,(H,19,23)(H,20,21);1- 4H2;/q;;+2/p+1; OKAPUBIJKIBDMC-UHFFFAOYSA-O |
[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3cccc c3[nH+]c4ccccc24; CNC(=[S][Pt+2]1[NH2]CC [NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4 |
1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE |
3279 | 2PU CHEMBL359020 DB06976 ZINC000005974264 |
1 | C19 H22 N6 O2 | InChI=1S/C19H22N6O2/c26-1 8-11-4-1-5-13(17(11)15-7- 3-9-25(15)18)21-19(27)22- 16-10-14(23-24-16)12-6-2- 8-20-12/h1,4-5,10,12,15,2 0H,2-3,6-9H2,(H3,21,22,23 ,24,27)/t12-,15-/m0/s1; IWOOJEZSDPRYAZ-WFASDCNBSA-N |
c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C 5CCCN5C2=O; c1cc2c(c(c1)NC(=O)Nc3cc([nH] n3)[C@@H]4CCCN4)[C@@H]5CCCN5C2=O; O=C2c1 cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5; O=C(Nc1cc([nH]n1)[CH]2CCCN2)Nc3cccc4C(= O)N5CCC[CH]5c34; O=C(Nc1cc([nH]n1)[C@@H] 2CCCN2)Nc3cccc4C(=O)N5CCC[C@H]5c34 |
1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA; N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA |
3280 | 2PV | 2 | C10 H9 N3 O S | InChI=1S/C10H9N3OS/c11-7- 3-1-6(2-4-7)5-8-9(14)13-1 0(12)15-8/h1-5H,11H2,(H2, 12,13,14)/b8-5+; QXOIZYPBCJHYLN-VMPITWQZSA-N |
[H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)N)/S1; N c1ccc(cc1)C=C2SC(=N)NC2=O; Nc1ccc(cc1)\C =C/2SC(=N)NC/2=O; c1cc(ccc1C=C2C(=O)NC(= N)S2)N |
(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one |
3281 | 2PW | 2 | C14 H15 N O2 S2 | InChI=1S/C14H15NO2S2/c1-3 -9(2)15-13(17)12(19-14(15 )18)8-10-4-6-11(16)7-5-10 /h4-9,16H,3H2,1-2H3/b12-8 +/t9-/m1/s1; REONZIRLQDMCHL-YXYQAXARSA-N |
CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1= O; CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S; C C[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O; CC [C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S |
(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
3282 | 2PX CHEMBL4166974 ZINC000098208232 |
1 | C26 H31 N5 O | InChI=1S/C26H31N5O/c1-17- 6-7-25-22(12-17)19(15-29- 25)16-31-10-8-20(9-11-31) 30-26(32)23(27)13-18-14-2 8-24-5-3-2-4-21(18)24/h2- 7,12,14-15,20,23,28-29H,8 -11,13,16,27H2,1H3,(H,30, 32)/t23-/m0/s1; HAGXHOXTZOWANA-QHCPKHFHSA-N |
Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc 4c[nH]c5ccccc45)c2c1; Cc1ccc2c(c1)c(c[nH ]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cc cc5)N; O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3) C(N)Cc5c4ccccc4nc5; Cc1ccc2c(c1)c(c[nH]2 )CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N; Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N )Cc4c[nH]c5ccccc45)c2c1 |
N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
3283 | 2PY DB06977 |
1 | C23 H21 N5 O | InChI=1S/C23H21N5O/c24-19 (8-17-11-26-23-4-2-1-3-21 (17)23)14-29-20-9-16(10-2 5-13-20)15-5-6-22-18(7-15 )12-27-28-22/h1-7,9-13,19 ,23H,8,14,24H2,(H,27,28)/ t19-,23?/m0/s1; CAASENZOSQYNPX-HSTJUUNISA-N |
N[C@H](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4= C5C=CC=C[C@@H]5N=C4; c1cc2c(cc1c3cc(cnc3 )OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2; N [CH](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5 C=CC=C[CH]5N=C4; N1=CC(=C2C=CC=CC12)CC(N )COc5cc(c3cc4c(cc3)nnc4)cnc5; c1cc2c(cc1 c3cc(cnc3)OCC(CC4=C5C=CC=CC5N=C4)N)cn[nH ]2 |
(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE |
3284 | 2PZ CHEMBL4169930 ZINC000098208233 |
1 | C16 H22 N4 O | InChI=1S/C16H22N4O/c17-9- 16(21)19-13-5-7-20(8-6-13 )11-12-10-18-15-4-2-1-3-1 4(12)15/h1-4,10,13,18H,5- 9,11,17H2,(H,19,21); CVIHXVZLCLPGPP-UHFFFAOYSA-N |
O=C(NC3CCN(Cc1cnc2ccccc12)CC3)CN; NCC(=O )NC1CCN(CC1)Cc2c[nH]c3ccccc23; c1ccc2c(c 1)c(c[nH]2)CN3CCC(CC3)NC(=O)CN |
N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]glycinamide |
3285 | 2Q0 ZINC000002707200 |
2 | C14 H15 N O2 S2 | InChI=1S/C14H15NO2S2/c1-9 (2)8-15-13(17)12(19-14(15 )18)7-10-3-5-11(16)6-4-10 /h3-7,9,16H,8H2,1-2H3/b12 -7-; GPURHDUTZUYAFI-GHXNOFRVSA-N |
CC(C)CN1C(=O)/C(=C/c2ccc(cc2)O)/SC1=S; C C(C)CN1C(=O)C(=Cc2ccc(cc2)O)SC1=S; CC(C) CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=O; CC(C)CN 1C(=S)SC(=Cc2ccc(O)cc2)C1=O |
(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
3286 | 2Q2 ZINC000001532586 |
10 | C6 H12 O7 | InChI=1S/C6H12O7/c7-1-2(8 )3(9)4(10)5(11)6(12)13/h2 -5,7-11H,1H2,(H,12,13)/t2 -,3+,4+,5-/m0/s1; RGHNJXZEOKUKBD-RSJOWCBRSA-N |
C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O )O)O; C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@H ](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O; OC [CH](O)[CH](O)[CH](O)[CH](O)C(O)=O; O=C( O)C(O)C(O)C(O)C(O)CO |
L-galactonic acid |
3287 | 2Q4 CHEMBL2398716 ZINC000096272183 |
1 | C23 H35 Cl N2 O4 | InChI=1S/C23H35ClN2O4/c1- 15(2)19(25-18(27)13-22(5, 6)29)20(28)26-12-11-23(30 ,21(3,4)14-26)16-7-9-17(2 4)10-8-16/h7-10,15,19,29- 30H,11-14H2,1-6H3,(H,25,2 7)/t19-,23+/m1/s1; PTNKPLPRPJERNR-XXBNENTESA-N |
CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@ ](O)(c2ccc(Cl)cc2)C(C)(C)C1; O=C(N2CCC(O )(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C )C)C(C)C; CC(C)[C@H](C(=O)N1CC[C@@](C(C1 )(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O; C C(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl )O)NC(=O)CC(C)(C)O; CC(C)[CH](NC(=O)CC(C )(C)O)C(=O)N1CC[C](O)(c2ccc(Cl)cc2)C(C)( C)C1 |
N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide |
3288 | 2Q5 ZINC000098208234 |
8 | C12 H26 O5 | InChI=1S/C12H26O5/c1-9(14 )6-15-11(3)8-17-12(4)7-16 -10(2)5-13/h9-14H,5-8H2,1 -4H3/t9-,10-,11+,12-/m1/s 1; QVHMSMOUDQXMRS-WISYIIOYSA-N |
C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C )CO; OC(COC(COC(COC(C)CO)C)C)C; C[C@H](C O)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O; C[C H](O)CO[CH](C)CO[CH](C)CO[CH](C)CO; CC(C O)OCC(C)OCC(C)OCC(C)O |
(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol |
3289 | 2Q6 CHEMBL4437643 ZINC000230583416 |
2 | C44 H55 N5 O5 | InChI=1S/C44H55N5O5/c1-53 -44(52)47-30-36(28-32-27- 35-14-7-8-16-40(35)46-29- 32)33-19-23-38(24-20-33)5 4-26-9-3-4-11-31-17-21-37 (22-18-31)48-42(50)41(34- 12-5-2-6-13-34)49-25-10-1 5-39(45)43(49)51/h7-8,14, 16-24,27,29,34,36,39,41H, 2-6,9-13,15,25-26,28,30,4 5H2,1H3,(H,47,52)(H,48,50 )/t36-,39+,41+/m1/s1; IGRIVAWLJUPVMM-UDEWTJCRSA-N |
COC(=O)NCC(Cc1cc2ccccc2nc1)c3ccc(cc3)OCC CCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6= O)N; COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3c cc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CC C[C@H](N)C6=O)cc4)cc3; COC(=O)NC[C@@H](C c1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4 )NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N ; O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O )C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6cc ccc6nc5; COC(=O)NC[CH](Cc1cnc2ccccc2c1)c 3ccc(OCCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6C CC[CH](N)C6=O)cc4)cc3 |
methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate |
3290 | 2Q7 CHEMBL5273641 |
1 | C27 H35 F2 N11 O4 | InChI=1S/C27H35F2N11O4/c1 -2-19(41)37-5-3-17(4-6-37 )24(43)31-16-20(42)38-7-9 -39(10-8-38)26-34-23(18-1 5-32-25(30)33-21(18)22(28 )29)35-27(36-26)40-11-13- 44-14-12-40/h2,15,17,22H, 1,3-14,16H2,(H,31,43)(H2, 30,32,33); YAPSKJOBRAWBJI-UHFFFAOYSA-N |
C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N1CCN(CC1) c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1; Nc 1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4 CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F; C= CC(=O)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC2)c3 nc(nc(n3)N4CCOCC4)c5cnc(nc5C(F)F)N |
N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide |
3291 | 2Q8 CHEMBL3235330 ZINC000169307782 |
1 | C21 H25 N3 O2 | InChI=1S/C21H25N3O2/c1-21 (2)10-16-19(18(25)11-21)1 5-8-9-23(3)12-17(15)24(16 )14-6-4-13(5-7-14)20(22)2 6/h4-7H,8-12H2,1-3H3,(H2, 22,26); SMJJAAHWGIEVIU-UHFFFAOYSA-N |
O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C 3)(C)C)cc4; CC1(Cc2c(c3c(n2c4ccc(cc4)C(= O)N)CN(CC3)C)C(=O)C1)C; CN1CCc2c(C1)n(c3 CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O |
4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide |
3292 | 2Q9 CHEMBL3235345 ZINC000098208235 |
1 | C26 H34 N4 O2 | InChI=1S/C26H34N4O2/c1-15 (2)28-19-11-17(10-16-6-8- 27-25(32)23(16)19)30-20-1 2-26(3,4)13-22(31)24(20)1 8-7-9-29(5)14-21(18)30/h1 0-11,15,28H,6-9,12-14H2,1 -5H3,(H,27,32); SAYWXJCRCITRBW-UHFFFAOYSA-N |
CC(C)Nc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(C C5)C)C(=O)CC(C4)(C)C; O=C5NCCc4cc(n1c3c( c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c 45; CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)C Cc4c5C(=O)CC(C)(C)Cc35 |
2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one |
3293 | 2QA CHEMBL3235353 ZINC000098208236 |
1 | C25 H30 N2 O2 | InChI=1S/C25H30N2O2/c1-15 -14-27(20-12-25(2,3)13-21 (28)22(15)20)18-10-17-8-9 -26-24(29)23(17)19(11-18) 16-6-4-5-7-16/h10-11,14,1 6H,4-9,12-13H2,1-3H3,(H,2 6,29); AMWZXPSBURRZMG-UHFFFAOYSA-N |
O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC (C4)(C)C)c(c5)C; Cc1cn(c2c1C(=O)CC(C2)(C )C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4; Cc1cn( c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3) C5CCCC5 |
8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one |
3294 | 2QB | 0 | C6 H8 N6 | InChI=1S/C6H8N6/c1-4-9-2- 5(3-10-12-8)6(7)11-4/h2H, 3H2,1H3,(H2,7,9,11); HRZOZFYDZBEQQQ-UHFFFAOYSA-N |
Cc1ncc(CN=[N+]=[N-])c(N)n1; Cc1ncc(c(n1) N)CN=[N+]=[N-]; [N-]=[N+]=N/Cc1cnc(nc1N) C |
5-(azidomethyl)-2-methylpyrimidin-4-amine |
3295 | 2QC CHEMBL3775458 ZINC000000158841 |
4 | C9 H9 N3 S | InChI=1S/C9H9N3S/c10-5-7- 1-3-8(4-2-7)9-6-13-12-11- 9/h1-4,6H,5,10H2; FWSCINFUBQNPJM-UHFFFAOYSA-N |
c1cc(ccc1CN)c2csnn2; NCc1ccc(cc1)c2csnn2 ; n1nscc1c2ccc(cc2)CN |
1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine |
3296 | 2QD CHEMBL500042 ZINC000040974521 |
1 | C9 H16 N2 O5 | InChI=1S/C9H16N2O5/c1-11- 7(12)3-2-5(8(13)14)4-6(10 )9(15)16/h5-6H,2-4,10H2,1 H3,(H,11,12)(H,13,14)(H,1 5,16)/t5-,6+/m1/s1; NIJAFEMYFNBSBE-RITPCOANSA-N |
O=C(O)C(N)CC(C(=O)O)CCC(=O)NC; CNC(=O)CC [C@H](C[C@@H](C(=O)O)N)C(=O)O; CNC(=O)CC [C@H](C[C@H](N)C(O)=O)C(O)=O; CNC(=O)CC[ CH](C[CH](N)C(O)=O)C(O)=O; CNC(=O)CCC(CC (C(=O)O)N)C(=O)O |
(4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid |
3297 | 2QE CHEMBL482080 ZINC000040934342 |
1 | C9 H15 N O6 | InChI=1S/C9H15NO6/c1-16-7 (11)3-2-5(8(12)13)4-6(10) 9(14)15/h5-6H,2-4,10H2,1H 3,(H,12,13)(H,14,15)/t5-, 6+/m1/s1; IPTIKQIFOOZKAT-RITPCOANSA-N |
COC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O; COC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O; O=C (OC)CCC(C(=O)O)CC(C(=O)O)N; COC(=O)CC[C@ H](C[C@H](N)C(O)=O)C(O)=O; COC(=O)CCC(CC (C(=O)O)N)C(=O)O |
(2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid; (4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid |
3298 | 2QF ZINC000098208237 |
3 | C22 H16 F2 N2 O3 S | InChI=1S/C22H16F2N2O3S/c2 3-17-11-18(24)13-21(12-17 )30(28,29)20-5-3-15(4-6-2 0)14-25-22(27)16-7-9-26-8 -1-2-19(26)10-16/h1-13H,1 4H2,(H,25,27); XVCMNEXVVACQMR-UHFFFAOYSA-N |
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3 ccn4cccc4c3)cc2; c1cc2cc(ccn2c1)C(=O)NCc 3ccc(cc3)S(=O)(=O)c4cc(cc(c4)F)F; Fc1cc( cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3c ccn3cc4 |
N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide |
3299 | 2QG CHEMBL17289 DB12980 ZINC000013282570 |
3 | C19 H22 Cl N5 O | InChI=1S/C19H22ClN5O/c20- 16-5-7-18(8-6-16)26-14-4- 2-1-3-11-23-19(24-15-21)2 5-17-9-12-22-13-10-17/h5- 10,12-13H,1-4,11,14H2,(H2 ,22,23,24,25); BOIPLTNGIAPDBY-UHFFFAOYSA-N |
Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2; c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)C l; Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1 ; c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl |
2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine |
3300 | 2QH ZINC000073313174 |
1 | C25 H22 F3 N5 O | InChI=1S/C25H22F3N5O/c1-1 5-10-17(6-8-21(15)34-2)25 (22-31-13-24(27,28)14-33( 22)23(29)32-25)18-5-7-20( 26)19(11-18)16-4-3-9-30-1 2-16/h3-12H,13-14H2,1-2H3 ,(H2,29,32)/t25-/m1/s1; YGQLOGGNUHAJMB-RUZDIDTESA-N |
Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)( F)C3)c5ccc(OC)c(c5)C; COc1ccc(cc1C)[C@@] 2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5 cccnc5; COc1ccc(cc1C)[C]2(N=C(N)N3CC(F)( F)CN=C23)c4ccc(F)c(c4)c5cccnc5; Cc1cc(cc c1OC)[C@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc( c(c4)c5cccnc5)F; Cc1cc(ccc1OC)C2(C3=NCC( CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F |
(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine |
3301 | 2QI CHEMBL3544529 ZINC000038791535 |
1 | C23 H34 O4 | InChI=1S/C23H34O4/c1-14(1 1-22(26)27)19-8-9-20-16(5 -4-10-23(19,20)3)6-7-17-1 2-18(24)13-21(25)15(17)2/ h6-7,14,18-21,24-25H,2,4- 5,8-13H2,1,3H3,(H,26,27)/ b16-6+,17-7-/t14-,18-,19- ,20+,21+,23-/m1/s1; MBLYZRMZFUWLOZ-ZTIKAOTBSA-N |
CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3= C)O)O)C; C[C@H](CC(O)=O)[C@H]1CC[C@H]2\C (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C 3=C; C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]1 2C)=CC=C3C[CH](O)C[CH](O)C3=C; C[C@H](CC (=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C= C/3\C[C@H](C[C@@H](C3=C)O)O)C |
calcitroic acid; (3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid |
3302 | 2QJ ZINC000098208238 |
2 | C16 H12 Br Cl F3 N O4 S | InChI=1S/C16H12BrClF3NO4S /c1-15(24,16(19,20)21)14( 23)22-13-6-5-11(8-12(13)1 8)27(25,26)10-4-2-3-9(17) 7-10/h2-8,24H,1H3,(H,22,2 3)/t15-/m1/s1; NPCYFKFOPWAEFV-OAHLLOKOSA-N |
C[C](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2c ccc(Br)c2)C(F)(F)F; O=S(=O)(c1cc(Br)ccc1 )c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(Cl)c2; CC (C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br )(C(F)(F)F)O; C[C@@](C(=O)Nc1ccc(cc1Cl)S (=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O; C[C@@] (O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc( Br)c2)C(F)(F)F |
(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide |
3303 | 2QK CHEMBL3422063 ZINC000146673675 |
2 | C29 H31 Cl N4 O2 | InChI=1S/C29H31ClN4O2/c1- 3-26(23-6-4-5-7-25(23)30) 31-29(35)20-10-13-27-24(1 8-20)28(33-32-27)19-8-11- 21(12-9-19)36-22-14-16-34 (2)17-15-22/h4-13,18,22,2 6H,3,14-17H2,1-2H3,(H,31, 35)(H,32,33)/t26-/m1/s1; XEADJJXUBNVGAN-AREMUKBSSA-N |
CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3 )c4ccc(cc4)OC5CCN(CC5)C; CC[C@H](c1ccccc 1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4) OC5CCN(CC5)C; CC[C@@H](NC(=O)c1ccc2[nH]n c(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl ; CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN (C)CC4)cc3)c2c1)c5ccccc5Cl; Clc1ccccc1C( NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4) cc5)CC |
N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide |
3304 | 2QL ZINC000098208239 |
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-/m1/s1; HWQNIRBJKZENJU-CTUHWIOQSA-N |
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C (C6)O)O)O; O[CH]1Cc2c(cc3ccc4cccc5c6cccc c6c2c3c45)[CH](O)[CH]1O; O[C@@H]1Cc2c(cc 3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H ]1O; OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc 5)CC(O)C6O; c1ccc2c(c1)c3cccc4c3c5c2c6c( cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O |
(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol |
3305 | 2QM CHEMBL594019 ZINC000049756986 |
1 | C22 H24 I N3 O7 | InChI=1S/C22H24IN3O7/c23- 15-8-4-14(5-9-15)19(28)24 -12-2-1-3-17(20(29)30)25- 22(33)26-18(21(31)32)13-6 -10-16(27)11-7-13/h4-11,1 7-18,27H,1-3,12H2,(H,24,2 8)(H,29,30)(H,31,32)(H2,2 5,26,33)/t17-,18-/m0/s1; GVEULWULTXBFPM-ROUUACIJSA-N |
c1cc(ccc1C(C(=O)O)NC(=O)NC(CCCCNC(=O)c2c cc(cc2)I)C(=O)O)O; c1cc(ccc1[C@@H](C(=O) O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C( =O)O)O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc 1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2; Ic1cc c(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc( O)cc2)C(=O)O; OC(=O)[CH](CCCCNC(=O)c1ccc (I)cc1)NC(=O)N[CH](C(O)=O)c2ccc(O)cc2 |
N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
3306 | 2QN CHEMBL593331 ZINC000049757101 |
1 | C22 H25 I N4 O6 | InChI=1S/C22H25IN4O6/c23- 16-6-4-15(5-7-16)19(28)25 -10-2-1-3-17(20(29)30)26- 22(33)27-18(21(31)32)13-1 4-8-11-24-12-9-14/h4-9,11 -12,17-18H,1-3,10,13H2,(H ,25,28)(H,29,30)(H,31,32) (H2,26,27,33)/t17-,18-/m0 /s1; AHYKHJQLXJPPOS-ROUUACIJSA-N |
c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(Cc2 ccncc2)C(=O)O)I; Ic1ccc(cc1)C(=O)NCCCCC( C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2; c1cc(c cc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H] (Cc2ccncc2)C(=O)O)I; OC(=O)[CH](CCCCNC(= O)c1ccc(I)cc1)NC(=O)N[CH](Cc2ccncc2)C(O) =O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC (=O)N[C@@H](Cc2ccncc2)C(O)=O |
N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
3307 | 2QO ZINC000213029638 |
1 | C18 H16 O3 | InChI=1S/C18H16O3/c1-2-4- 13-5-3-6-15(11-13)16-12-1 4(7-9-17(16)19)8-10-18(20 )21/h2-3,5-12,19H,1,4H2,( H,20,21)/b10-8+; RHYATHLMUIVCPK-CSKARUKUSA-N |
OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2; O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2; C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O; O C(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2; C=C Cc1cccc(c1)c2cc(ccc2O)C=CC(=O)O |
(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid; (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid |
3308 | 2QP CHEMBL604257 ZINC000049766737 |
1 | C21 H24 I N3 O7 | InChI=1S/C21H24IN3O7/c22- 14-8-6-13(7-9-14)18(26)23 -10-2-1-5-16(19(27)28)24- 21(31)25-17(20(29)30)12-1 5-4-3-11-32-15/h3-4,6-9,1 1,16-17H,1-2,5,10,12H2,(H ,23,26)(H,27,28)(H,29,30) (H2,24,25,31)/t16-,17-/m0 /s1; XDHPABCLBICMJM-IRXDYDNUSA-N |
c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CC CCNC(=O)c2ccc(cc2)I)C(=O)O; c1cc(oc1)CC( C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C( =O)O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1) NC(=O)N[C@@H](Cc2occc2)C(O)=O; OC(=O)[CH ](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2o ccc2)C(O)=O; Ic1ccc(cc1)C(=O)NCCCCC(C(=O )O)NC(=O)NC(C(=O)O)Cc2occc2 |
N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
3309 | 2QQ CHEMBL595408 ZINC000045350090 |
1 | C19 H22 I N3 O6 | InChI=1S/C19H22IN3O6/c1-2 -5-14(17(25)26)22-19(29)2 3-15(18(27)28)6-3-4-11-21 -16(24)12-7-9-13(20)10-8- 12/h1,7-10,14-15H,3-6,11H 2,(H,21,24)(H,25,26)(H,27 ,28)(H2,22,23,29)/t14-,15 -/m0/s1; RJKIJHLQIZZWQR-GJZGRUSLSA-N |
O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C (=O)O)CC#C; C#CCC(C(=O)O)NC(=O)NC(CCCCNC (=O)c1ccc(cc1)I)C(=O)O; C#CC[C@@H](C(=O) O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C( =O)O; OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)N C(=O)N[CH](CC#C)C(O)=O; OC(=O)[C@H](CCCC NC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O )=O |
N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
3310 | 2QR ZINC000098208240 |
1 | C22 H33 N4 O20 P3 | InChI=1S/C22H33N4O20P3/c1 -9-15(28)11(10(4-23-9)6-4 2-47(34,35)36)5-24-12-7-4 1-21(19(32)16(12)29)45-49 (39,40)46-48(37,38)43-8-1 3-17(30)18(31)20(44-13)26 -3-2-14(27)25-22(26)33/h2 -4,12-13,16-21,24,28-32H, 5-8H2,1H3,(H,37,38)(H,39, 40)(H,25,27,33)(H2,34,35, 36)/t12-,13+,16-,17+,18+, 19+,20+,21+/m0/s1; SNDXWZNPMTZYQI-LLAQWDROSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H]2CO[C@H](O [P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H ](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@ H]2O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC2C OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O 3)N4C=CC(=O)NC4=O)O)O)O; Cc1ncc(CO[P](O) (O)=O)c(CN[CH]2CO[CH](O[P](O)(=O)O[P](O) (=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O )NC4=O)[CH](O)[CH]2O)c1O; O=C1C=CN(C(=O) N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OCC(NC c3c(cnc(c3O)C)COP(=O)(O)O)C(O)C4O)O)O; C c1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2CO[C@@H] ([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OC[C @@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4 =O)O)O)O |
(2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyr an-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; PLP-UDP-Ara4N |
3311 | 2QS ZINC000049766592 |
1 | C19 H24 I N3 O7 | InChI=1S/C19H24IN3O7/c20- 12-6-4-11(5-7-12)16(24)21 -8-2-1-3-14(17(25)26)22-1 9(29)23-15(18(27)28)9-13- 10-30-13/h4-7,13-15H,1-3, 8-10H2,(H,21,24)(H,25,26) (H,27,28)(H2,22,23,29)/t1 3-,14-,15-/m0/s1; JIMADGCYCYENTN-KKUMJFAQSA-N |
c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CC2 CO2)C(=O)O)I; c1cc(ccc1C(=O)NCCCC[C@@H]( C(=O)O)NC(=O)N[C@@H](C[C@H]2CO2)C(=O)O)I ; OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O )N[CH](C[CH]2CO2)C(O)=O; OC(=O)[C@H](CCC CNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2 CO2)C(O)=O; O=C(NC(C(=O)O)CC1OC1)NC(C(=O )O)CCCCNC(=O)c2ccc(I)cc2 |
(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name) |
3312 | 2QT CHEMBL3262592 ZINC000098208241 |
1 | C20 H20 F N5 O | InChI=1S/C20H20FN5O/c21-1 5-7-14(13-3-4-18-17(9-13) 20(22)24-12-23-18)8-16(10 -15)25-19(27)11-26-5-1-2- 6-26/h3-4,7-10,12H,1-2,5- 6,11H2,(H,25,27)(H2,22,23 ,24); GDCGMGVDMXRLGC-UHFFFAOYSA-N |
c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c( ncn2)N; O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F )c3)CN4CCCC4; Nc1ncnc2ccc(cc12)c3cc(F)cc (NC(=O)CN4CCCC4)c3 |
N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide |
3313 | 2QU CHEMBL3262590 ZINC000098208242 |
1 | C12 H8 F N5 | InChI=1S/C12H8FN5/c13-10- 5-7(3-4-15-10)8-1-2-9-11( 18-8)12(14)17-6-16-9/h1-6 H,(H2,14,16,17); CLODUYRNZMIONW-UHFFFAOYSA-N |
Nc1ncnc2ccc(nc12)c3ccnc(F)c3; Fc3nccc(c2 nc1c(ncnc1N)cc2)c3; c1cc(nc2c1ncnc2N)c3c cnc(c3)F |
6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine |
3314 | 2QV CHEMBL3262583 ZINC000098208243 |
1 | C14 H10 Cl N3 | InChI=1S/C14H10ClN3/c15-1 1-3-1-2-9(6-11)10-4-5-13- 12(7-10)14(16)18-8-17-13/ h1-8H,(H2,16,17,18); NFVSMRPXCHVTAG-UHFFFAOYSA-N |
Nc1ncnc2ccc(cc12)c3cccc(Cl)c3; c1cc(cc(c 1)Cl)c2ccc3c(c2)c(ncn3)N; Clc3cccc(c2cc1 c(ncnc1N)cc2)c3 |
6-(3-chlorophenyl)quinazolin-4-amine |
3315 | 2QW | 2 | C20 H31 N3 O2 Se | InChI=1S/C20H31N3O2Se/c1- 14-8-10-16(11-9-14)22-20( 25)18(15-6-4-3-5-7-15)23- 19(24)17(21)12-13-26-2/h8 -11,15,17-18H,3-7,12-13,2 1H2,1-2H3,(H,22,25)(H,23, 24)/t17-,18-/m0/s1; VAUYIWWHFJNKTF-ROUUACIJSA-N |
Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C @H](CC[Se]C)N; C[Se]CC[CH](N)C(=O)N[CH]( C1CCCCC1)C(=O)Nc2ccc(C)cc2; O=C(Nc1ccc(c c1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2; C[Se] CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2 ccc(C)cc2; Cc1ccc(cc1)NC(=O)C(C2CCCCC2)N C(=O)C(CC[Se]C)N |
(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide |
3316 | 2QX ZINC000230583478 |
2 | C44 H54 F N5 O4 | InChI=1S/C44H54FN5O4/c1-5 4-44(53)48-29-35(26-32-25 -34-15-8-9-17-40(34)47-28 -32)37-27-31(20-23-38(37) 45)12-5-2-4-11-30-18-21-3 6(22-19-30)49-42(51)41(33 -13-6-3-7-14-33)50-24-10- 16-39(46)43(50)52/h8-9,15 ,17-23,25,27-28,33,35,39, 41H,2-7,10-14,16,24,26,29 ,46H2,1H3,(H,48,53)(H,49, 51)/t35-,39+,41+/m1/s1; SDVPSGCYRLUZSS-WXSHXSFMSA-N |
COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(CCCCC c4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6 =O)cc4)ccc3F; COC(=O)NC[C@@H](Cc1cnc2ccc cc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCC C5)N6CCC[C@H](N)C6=O)cc4)ccc3F; O=C(OC)N CC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N 3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5; COC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)C CCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6 =O)N; COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3 cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)[C@H](C5CC CCC5)N6CCC[C@@H](C6=O)N |
methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate |
3317 | 2QY ZINC000103524198 |
0 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-11- 9(10(13)14)6-7-2-4-8(12)5 -3-7/h2-6,11-12H,1H3,(H,1 3,14)/b9-6-; LTQMUTIZFFDZNT-TWGQIWQCSA-N |
CN/C(=C\c1ccc(cc1)O)/C(=O)O; CNC(=Cc1ccc (O)cc1)C(O)=O; O=C(O)/C(=C/c1ccc(O)cc1)N C; CNC(=Cc1ccc(cc1)O)C(=O)O; CN\C(=C/c1c cc(O)cc1)C(O)=O |
(2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic acid |
3318 | 2QZ | 0 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-4(8) 5(6(9)10)7(2)3/h4-5,8H,1- 3H3,(H,9,10)/t4-,5+/m1/s1; CIVVRPHZRYVSCF-UHNVWZDZSA-N |
C[C@@H](O)[C@H](N(C)C)C(O)=O; C[CH](O)[C H](N(C)C)C(O)=O; CC(C(C(=O)O)N(C)C)O; C[ C@H]([C@@H](C(=O)O)N(C)C)O; O=C(O)C(N(C) C)C(O)C |
N,N-dimethyl-L-threonine |
3319 | 2R1 ZINC000103524206 |
0 | C6 H9 N O4 | InChI=1S/C6H9NO4/c7-5(6(9 )10)3(1-8)4-2-11-4/h4,8H, 1-2,7H2,(H,9,10)/b5-3+/t4 -/m0/s1; YMRVZAJPNVCTTL-MXFQXMHVSA-N |
NC(C(O)=O)=C(CO)[CH]1CO1; C1C(O1)C(=C(C( =O)O)N)CO; C1[C@H](O1)/C(=C(\C(=O)O)/N)/ CO; N\C(C(O)=O)=C(CO)\[C@@H]1CO1; O=C(O) /C(N)=C(/CO)C1OC1 |
(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid |
3320 | 2R2 CHEMBL3741545 ZINC000263620243 |
2 | C17 H19 F3 N4 O4 S | InChI=1S/C17H19F3N4O4S/c1 -10-11(17(18,19)20)9-12-1 4(13(10)24(26)27)29-15(21 -12)16(25)23-5-3-22(4-6-2 3)7-8-28-2/h9H,3-8H2,1-2H 3; AOMUWGOWJLARPE-UHFFFAOYSA-N |
Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CC N(CC3)CCOC)C(F)(F)F; COCCN1CCN(CC1)C(=O) c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2 ; FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O) C(=O)N3CCN(CCOC)CC3 |
[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone |
3321 | 2R3 ZINC000011887869 |
0 | C10 H13 N O4 | InChI=1S/C10H13NO4/c1-15- 7-4-2-6(3-5-7)9(12)8(11)1 0(13)14/h2-5,8-9,12H,11H2 ,1H3,(H,13,14)/t8-,9+/m0/ s1; YEMITEDRQMFNKS-DTWKUNHWSA-N |
COc1ccc(cc1)C(C(C(=O)O)N)O; COc1ccc(cc1) [C@H]([C@@H](C(=O)O)N)O; COc1ccc(cc1)[C@ @H](O)[C@H](N)C(O)=O; COc1ccc(cc1)[CH](O )[CH](N)C(O)=O; O=C(O)C(N)C(O)c1ccc(OC)c c1 |
(betaR)-beta-hydroxy-O-methyl-L-tyrosine |
3322 | 2R4 CHEMBL188678 ZINC000003938693 |
2 | C25 H19 N O3 S | InChI=1S/C25H19NO3S/c27-2 1-15-23(26-11-13-28-14-12 -26)29-24-17(6-3-9-20(21) 24)19-8-4-7-18-16-5-1-2-1 0-22(16)30-25(18)19/h1-10 ,15H,11-14H2; JAMULYFATHSZJM-UHFFFAOYSA-N |
O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4 CCOCC4)=C5; O=C1C=C(Oc2c1cccc2c3cccc4c3s c5ccccc45)N6CCOCC6; c1ccc2c(c1)c3cccc(c3 s2)c4cccc5c4OC(=CC5=O)N6CCOCC6 |
8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one; NU7441 |
3323 | 2R5 ZINC000098208247 |
0 | C27 H32 N6 O3 S | InChI=1S/C27H32N6O3S/c1-2 0-19-28-26(30-21-10-12-23 (13-11-21)36-17-16-33-14- 5-6-15-33)31-25(20)29-22- 8-7-9-24(18-22)37(34,35)3 2-27(2,3)4/h5-15,18-19,32 H,16-17H2,1-4H3,(H2,28,29 ,30,31); PDGYCXUDHRCGRT-UHFFFAOYSA-N |
Cc1cnc(Nc2ccc(OCCn3cccc3)cc2)nc1Nc4cccc( c4)[S](=O)(=O)NC(C)(C)C; Cc1cnc(nc1Nc2cc cc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCn 4cccc4; O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2n c(ncc2C)Nc4ccc(OCCn3cccc3)cc4 |
N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide; TG101348 |
3324 | 2R6 CHEMBL3235352 ZINC000098208248 |
1 | C24 H30 N2 O2 | InChI=1S/C24H30N2O2/c1-14 (2)8-17-10-18(9-16-6-7-25 -23(28)22(16)17)26-13-15( 3)21-19(26)11-24(4,5)12-2 0(21)27/h9-10,13-14H,6-8, 11-12H2,1-5H3,(H,25,28); WLNBQNXELZHTAX-UHFFFAOYSA-N |
CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O) CC(C)(C)Cc34; O=C2NCCc1cc(cc(c12)CC(C)C) n4c3c(C(=O)CC(C3)(C)C)c(c4)C; Cc1cn(c2c1 C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O) NCC4 |
8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one |
3325 | 2R7 CHEMBL593155 ZINC000045348777 |
1 | C18 H22 I N3 O6 | InChI=1S/C18H22IN3O6/c19- 12-6-4-11(5-7-12)14(23)20 -10-2-1-3-13(15(24)25)21- 17(28)22-18(8-9-18)16(26) 27/h4-7,13H,1-3,8-10H2,(H ,20,23)(H,24,25)(H,26,27) (H2,21,22,28)/t13-/m0/s1; VRNHYZLBDDWTFH-ZDUSSCGKSA-N |
c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC 2)C(=O)O)I; O=C(NC(C(=O)O)CCCCNC(=O)c1cc c(I)cc1)NC2(C(=O)O)CC2; OC(=O)[CH](CCCCN C(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O; c 1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC 2(CC2)C(=O)O)I; OC(=O)[C@H](CCCCNC(=O)c1 ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O |
N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine |
3326 | 2R8 CHEMBL2403888 ZINC000096923135 |
1 | C35 H47 N5 O9 S | InChI=1S/C35H47N5O9S/c1-9 -21-18-35(21,31(43)39-50( 45,46)24-11-12-24)38-28(4 1)26-17-23(48-29-25-13-10 -22(47-8)16-20(25)14-15-3 6-29)19-40(26)30(42)27(33 (2,3)4)37-32(44)49-34(5,6 )7/h9-10,13-16,21,23-24,2 6-27H,1,11-12,17-19H2,2-8 H3,(H,37,44)(H,38,41)(H,3 9,43)/t21-,23-,26+,27-,35 -/m1/s1; IYWRCNFZPNEADN-CXODAYGWSA-N |
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H ](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4( C[C@H]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c 1; CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C= C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4) OC)NC(=O)OC(C)(C)C; CC(C)(C)[C@@H](C(=O) N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C )C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)O C)NC(=O)OC(C)(C)C; COc1ccc2c(O[CH]3C[CH] (N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C )C(=O)N[C]4(C[CH]4C=C)C(=O)N[S](=O)(=O)C 5CC5)nccc2c1; O=C(N5C(C(=O)NC2(C(=O)NS(= O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC) c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C |
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide |
3327 | 2R9 CHEMBL2105735 DB11586 ZINC000085540202 |
5 | C35 H46 Cl N5 O9 S | InChI=1S/C35H46ClN5O9S/c1 -9-19-16-35(19,31(44)40-5 1(46,47)22-11-12-22)39-28 (42)25-15-21(49-29-24-14- 20(36)10-13-23(24)26(48-8 )17-37-29)18-41(25)30(43) 27(33(2,3)4)38-32(45)50-3 4(5,6)7/h9-10,13-14,17,19 ,21-22,25,27H,1,11-12,15- 16,18H2,2-8H3,(H,38,45)(H ,39,42)(H,40,44)/t19-,21- ,25+,27-,35-/m1/s1; XRWSZZJLZRKHHD-WVWIJVSJSA-N |
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(= O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC 3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C) C; COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@ H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3 (C[C@H]3C=C)C(=O)N[S](=O)(=O)C4CC4)c5cc( Cl)ccc15; O=C(N5C(C(=O)NC2(C(=O)NS(=O)(= O)C1CC1)CC2/C=C)CC(Oc3ncc(OC)c4c3cc(Cl)c c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C; CC(C)( C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS (=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC (=O)OC(C)(C)C; COc1cnc(O[CH]2C[CH](N(C2) C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O) N[C]3(C[CH]3C=C)C(=O)N[S](=O)(=O)C4CC4)c 5cc(Cl)ccc15 |
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide; Asunaprevir |
3328 | 2RA CHEMBL420464 ZINC000019363627 |
6 | C3 H8 N2 O2 | InChI=1S/C3H8N2O2/c4-1-2( 5)3(6)7/h2H,1,4-5H2,(H,6, 7)/t2-/m1/s1; PECYZEOJVXMISF-UWTATZPHSA-N |
NC[C@@H](N)C(O)=O; NC[CH](N)C(O)=O; C([C @H](C(=O)O)N)N; O=C(O)C(N)CN; C(C(C(=O)O )N)N |
3-amino-D-alanine; diaminopropanoic acid |
3329 | 2RB CHEMBL492514 DB06978 ZINC000009190152 |
4 | C15 H12 Br2 N2 O4 | InChI=1S/C15H12Br2N2O4/c1 -23-10-4-2-8(3-5-10)15(22 )19-18-7-9-6-11(16)14(21) 12(17)13(9)20/h2-7,20-21H ,1H3,(H,19,22)/b18-7+; BMGXNERTVNWBJG-CNHKJKLMSA-N |
COc1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O )Br; Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2cc c(OC)cc2; COc1ccc(cc1)C(=O)NN=Cc2cc(c(c( c2O)Br)O)Br; COc1ccc(cc1)C(=O)NN=Cc2cc(B r)c(O)c(Br)c2O; COc1ccc(cc1)C(=O)N\N=C\c 2cc(Br)c(O)c(Br)c2O |
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide |
3330 | 2RC CHEMBL2103830 DB12010 ZINC000043131420 |
1 | C23 H26 F N6 O9 P | InChI=1S/C23H26FN6O9P/c1- 23(2)21(31)30(11-38-40(32 ,33)34)20-14(39-23)6-7-17 (28-20)27-19-13(24)10-25- 22(29-19)26-12-8-15(35-3) 18(37-5)16(9-12)36-4/h6-1 0H,11H2,1-5H3,(H2,32,33,3 4)(H2,25,26,27,28,29); GKDRMWXFWHEQQT-UHFFFAOYSA-N |
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N( CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC; Fc1cnc (nc1Nc2nc3N(C(=O)C(Oc3cc2)(C)C)COP(=O)(O )O)Nc4cc(OC)c(OC)c(OC)c4; CC1(C(=O)N(c2c (ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)O C)F)O1)COP(=O)(O)O)C |
[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate; Fostamatinib |
3331 | 2RD CHEMBL1229989 DB06979 ZINC000016052525 |
1 | C15 H27 N3 O2 S | InChI=1S/C15H27N3O2S/c1-2 -3-4-5-6-7-8-9-10-11-12-2 1-14-13(15(19)20)16-18-17 -14/h2-12H2,1H3,(H,19,20) (H,16,17,18); IEZPFPQAXAREGM-UHFFFAOYSA-N |
CCCCCCCCCCCCSc1[nH]nnc1C(O)=O; CCCCCCCCC CCCSc1c(nn[nH]1)C(=O)O; O=C(O)c1nnnc1SCC CCCCCCCCCC |
5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid; 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole |
3332 | 2RE CHEMBL278041 ZINC000089221712 |
2 | C20 H14 F N3 O | InChI=1S/C20H14FN3O/c21-1 6-5-1-13(2-6-16)18-19(14- 9-11-22-12-10-14)24-20(23 -18)15-3-7-17(25)8-4-15/h 1-12,25H,(H,23,24); QHKYPYXTTXKZST-UHFFFAOYSA-N |
Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F )cc4; c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F) c4ccncc4)O; Fc4ccc(c2nc(c1ccc(O)cc1)nc2c 3ccncc3)cc4 |
4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol |
3333 | 2RF CHEMBL160333 ZINC000014946002 |
1 | C16 H10 Cl2 N2 O3 | InChI=1S/C16H10Cl2N2O3/c1 7-9-3-1-2-8(6-9)13-14(16( 23)20-15(13)22)19-10-4-5- 12(21)11(18)7-10/h1-7,21H ,(H2,19,20,22,23); YYGKSMKAYKZSBC-UHFFFAOYSA-N |
O=C2C(Nc1cc(Cl)c(O)cc1)=C(C(=O)N2)c3cccc (Cl)c3; Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(C l)c3)cc1Cl; c1cc(cc(c1)Cl)C2=C(C(=O)NC2= O)Nc3ccc(c(c3)Cl)O |
3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione |
3334 | 2RG ZINC000058631760 |
17 | C22 H27 N3 O7 S | InChI=1S/C22H27N3O7S/c1-1 0-17(15(9-26)11(2)27)25-1 8(22(31)32)19(10)33-14-7- 16(23-8-14)20(28)24-13-5- 3-4-12(6-13)21(29)30/h3-6 ,9-11,14-17,19,23,27H,7-8 H2,1-2H3,(H,24,28)(H,29,3 0)(H,31,32)/t10-,11-,14+, 15-,16+,17-,19+/m1/s1; RALHTEQYPKBGFO-SAGZMZRGSA-N |
CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2) C(=O)Nc3cccc(c3)C(=O)O; C[C@H]1[C@@H](C( =N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@ H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O; C[ CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH ](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)= O; O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC( C2C)C(C=O)C(O)C)C(=O)O)C3; C[C@@H](O)[C@ @H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@ H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C( O)=O |
(2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; ERTAPENEM, bound form POST-ISOMERIZED |
3335 | 2RH ZINC000000407032 |
2 | C6 H12 O3 | InChI=1S/C6H12O3/c1-4(2)3 -5(7)6(8)9/h4-5,7H,3H2,1- 2H3,(H,8,9)/t5-/m1/s1; LVRFTAZAXQPQHI-RXMQYKEDSA-N |
CC(C)C[C@H](C(=O)O)O; CC(C)C[C@@H](O)C(O )=O; CC(C)C[CH](O)C(O)=O; CC(C)CC(C(=O)O )O; O=C(O)C(O)CC(C)C |
(2R)-2-hydroxy-4-methylpentanoic acid; (R)-2-hydroxyisocaproate |
3336 | 2RI | 2 | C30 H26 F N3 O4 | InChI=1S/C30H26FN3O4/c1-1 8(20-9-11-22(31)12-10-20) 33-29(36)28(21-6-5-15-32- 17-21)34(30(37)19(2)35)23 -13-14-25-24-7-3-4-8-26(2 4)38-27(25)16-23/h3-19,28 ,35H,1-2H3,(H,33,36)/t18- ,19+,28+/m0/s1; ZZPWEZVCHNBBBZ-DORSKGMSSA-N |
CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4 c5ccccc5oc4c3)C(=O)C(C)O; C[C@@H](c1ccc( cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5cc ccc5oc4c3)C(=O)[C@@H](C)O; C[C@@H](O)C(= O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2 cccnc2)c3ccc4c(oc5ccccc45)c3; C[CH](O)C( =O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2ccc nc2)c3ccc4c(oc5ccccc45)c3 |
(2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide |
3337 | 2RJ CHEMBL14212 ZINC000036127069 |
1 | C26 H26 F N5 O | InChI=1S/C26H26FN5O/c1-17 -4-3-5-23(18(17)2)33-26-2 9-15-12-22(31-26)25-24(19 -6-8-20(27)9-7-19)30-16-3 2(25)21-10-13-28-14-11-21 /h3-9,12,15-16,21,28H,10- 11,13-14H2,1-2H3; YJNZNIAEANFDMJ-UHFFFAOYSA-N |
Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C 4CCNCC4)cc5; Cc1cccc(c1C)Oc2nccc(n2)c3c( ncn3C4CCNCC4)c5ccc(cc5)F; Cc1cccc(Oc2ncc c(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C |
2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine |
3338 | 2RK ZINC000103524237 |
1 | C22 H23 N5 O | InChI=1S/C22H23N5O/c28-27 -19-4-2-16-13-17(1-3-18(1 6)19)21-20(14-5-9-23-10-6 -14)25-22(26-21)15-7-11-2 4-12-8-15/h1,3,5-6,9-10,1 3,15,23-24H,2,4,7-8,11-12 H2,(H,25,26)/b21-17-; GRRXVMYMOIITEW-FXBPSFAMSA-N |
O=NC1=C2C=CC(C=C2CC1)=C3N=C(NC3=C4C=CNC= C4)C5CCNCC5; C1CNCCC1C2=NC(=C3C=CC4=C(CC C4=C3)N=O)C(=C5C=CNC=C5)N2; O=NC1=C2C=C\ C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC 5; O=NC2=C1C=C/C(C=C1CC2)=C\4/N=C(N\C/4= C3\C=CNC=C3)C5CCNCC5 |
4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine |
3339 | 2RL CHEMBL270548 |
1 | C26 H22 Cl N3 O5 | InChI=1S/C26H22ClN3O5/c1- 32-24-14-19-20(15-25(24)3 3-2)28-10-9-22(19)35-18-7 -8-21-23(13-18)34-12-11-3 0(21)26(31)29-17-5-3-16(2 7)4-6-17/h3-10,13-15H,11- 12H2,1-2H3,(H,29,31); RNHWXYKRVZUXGO-UHFFFAOYSA-N |
COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(= O)Nc5ccc(cc5)Cl; COc1cc2nccc(Oc3ccc4N(CC Oc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC; Clc1cc c(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(O C)cc4ncc3)cc5 |
N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE |
3340 | 2RM ZINC000098208250 |
2 | C22 H16 F2 N2 O3 S | InChI=1S/C22H16F2N2O3S/c2 3-17-10-18(24)12-21(11-17 )30(28,29)20-7-3-15(4-8-2 0)13-25-22(27)16-5-6-19-2 -1-9-26(19)14-16/h1-12,14 H,13H2,(H,25,27); HRYUEDONVSHEJS-UHFFFAOYSA-N |
c1cc2ccc(cn2c1)C(=O)NCc3ccc(cc3)S(=O)(=O )c4cc(cc(c4)F)F; Fc1cc(F)cc(c1)[S](=O)(= O)c2ccc(CNC(=O)c3ccc4cccn4c3)cc2; Fc1cc( cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4ccc3 cccn3c4 |
N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide |
3341 | 2RN CHEMBL304624 ZINC000008536641 |
6 | C20 H15 N3 O | InChI=1S/C20H15N3O/c24-17 -8-4-7-16(13-17)19-18(14- 9-11-21-12-10-14)22-20(23 -19)15-5-2-1-3-6-15/h1-13 ,24H,(H,22,23); KPDQHNUZQHJLSJ-UHFFFAOYSA-N |
n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4; c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c 4)O; Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4cc ccc4 |
3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol |
3342 | 2RO CHEMBL3990817 ZINC000095920973 |
2 | C17 H20 N2 O4 | InChI=1S/C17H20N2O4/c1-17 (2,3)11-7-4-10(5-8-11)6-9 -12-13(15(21)22)18-16(23) 19-14(12)20/h4-5,7-8H,6,9 H2,1-3H3,(H,21,22)(H2,18, 19,20,23); SSILBIHZUGTHHN-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(= O)O; CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C( O)=O)cc1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c cc(cc2)C(C)(C)C |
5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
3343 | 2RP ZINC000002504420 |
4 | C5 H12 O | InChI=1S/C5H12O/c1-3-4-5( 2)6/h5-6H,3-4H2,1-2H3/t5- /m1/s1; JYVLIDXNZAXMDK-RXMQYKEDSA-N |
CCC[CH](C)O; OC(C)CCC; CCC[C@@H](C)O; CC CC(C)O |
(2R)-pentan-2-ol |
3344 | 2RQ CHEMBL417804 ZINC000034753280 |
2 | C25 H24 F N5 O2 | InChI=1S/C25H24FN5O2/c1-3 2-21-4-2-3-5-22(21)33-25- 28-15-12-20(30-25)24-23(1 7-6-8-18(26)9-7-17)29-16- 31(24)19-10-13-27-14-11-1 9/h2-9,12,15-16,19,27H,10 -11,13-14H2,1H3; RGWJYCCSHANDCO-UHFFFAOYSA-N |
Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4C CNCC4)cc5; COc1ccccc1Oc2nccc(n2)c3n(cnc3 c4ccc(F)cc4)C5CCNCC5; COc1ccccc1Oc2nccc( n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F |
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine |
3345 | 2RR CHEMBL3422109 ZINC000038331604 |
3 | C20 H17 N7 O2 | InChI=1S/C20H17N7O2/c21-1 0-3-11-23-19-18(25-29-26- 19)20-24-15-4-1-2-5-16(15 )27(20)12-17(28)13-6-8-14 (22)9-7-13/h1-2,4-9H,3,11 -12,22H2,(H,23,26); LSFOZQQVTWFMNS-UHFFFAOYSA-N |
O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCC C#N; Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4non c4NCCC#N; c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc 3)N)c4c(non4)NCCC#N |
3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile |
3346 | 2RS CHEMBL2418592 ZINC000096911467 |
1 | C26 H31 N7 O2 | InChI=1S/C26H31N7O2/c1-18 -15-19(2)23(20(3)16-18)29 -25-30-24(28-22-7-5-21(17 -27)6-8-22)31-26(32-25)35 -12-4-9-33-10-13-34-14-11 -33/h5-8,15-16H,4,9-14H2, 1-3H3,(H2,28,29,30,31,32); WHJBZYIBIYGODX-UHFFFAOYSA-N |
Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4 CCOCC4)n2)c(C)c1; N#Cc1ccc(cc1)Nc2nc(nc( n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4; Cc1cc( c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc (cc4)C#N)C |
4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile |
3347 | 2RT CHEMBL71728 ZINC000005930594 |
1 | C19 H18 N6 | InChI=1S/C19H18N6/c1-12-8 -13(2)17(14(3)9-12)24-19- 22-11-21-18(25-19)23-16-6 -4-15(10-20)5-7-16/h4-9,1 1H,1-3H3,(H2,21,22,23,24, 25); SOPKWXMQSHLEKD-UHFFFAOYSA-N |
Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N )C; Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2) c(C)c1; N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc( cc3C)C)C |
4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile |
3348 | 2RU CHEMBL3327064 |
1 | C17 H22 F3 N3 O2 | InChI=1S/C17H22F3N3O2/c1- 11(2)15(24)23-9-7-14(8-10 -23)22-16(25)21-13-5-3-12 (4-6-13)17(18,19)20/h3-6, 11,14H,7-10H2,1-2H3,(H2,2 1,22,25); KKMHGEIPUCNGMV-UHFFFAOYSA-N |
CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F )(F)F; O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F )F)CC2)C(C)C |
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea |
3349 | 2RV CHEMBL1258904 ZINC000036388980 |
1 | C16 H20 F3 N3 O3 | InChI=1S/C16H20F3N3O3/c1- 2-14(23)22-9-7-12(8-10-22 )21-15(24)20-11-3-5-13(6- 4-11)25-16(17,18)19/h3-6, 12H,2,7-10H2,1H3,(H2,20,2 1,24); AAJMQTLFRTZCJK-UHFFFAOYSA-N |
O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2 )CC; CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)O C(F)(F)F; CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc( OC(F)(F)F)cc2 |
1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea |
3350 | 2RW ZINC000098208251 |
0 | C15 H23 N5 O12 P2 | InChI=1S/C15H23N5O12P2/c1 6-13-10-14(18-5-17-13)20( 6-19-10)15-12(23)11(22)9( 31-15)4-30-34(26,27)32-33 (24,25)29-3-8-7(21)1-2-28 -8/h5-9,11-12,15,21-23H,1 -4H2,(H,24,25)(H,26,27)(H 2,16,17,18)/t7-,8+,9+,11+ ,12+,15+/m0/s1; ZJGNPGFGXQKXSY-IBCGMDAMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H] (CCO4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OCC[CH]4 O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC C[C@@H]4O)[C@@H](O)[C@H]3O; O=P(OCC1OCCC 1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C (O)C4O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP (=O)(O)OP(=O)(O)OCC4C(CCO4)O)O)O)N |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
3351 | 2RX | 0 | C3 H8 N O5 P S | InChI=1S/C3H8NO5PS/c4-2(3 (5)6)1-9-10(7,8)11/h2H,1, 4H2,(H,5,6)(H2,7,8,11)/t2 -/m0/s1; ZJBBSLCTZULSLL-REOHCLBHSA-N |
C(C(C(=O)O)N)OP(=O)(O)S; N[CH](CO[P](O)( S)=O)C(O)=O; N[C@@H](CO[P](O)(S)=O)C(O)= O; O=P(OCC(C(=O)O)N)(O)S; C([C@@H](C(=O) O)N)OP(=O)(O)S |
O-thiophosphono-L-serine |
3352 | 2RY CHEMBL3288147 ZINC000169348410 |
2 | C22 H21 F3 N4 O S | InChI=1S/C22H21F3N4OS/c23 -22(24,25)16-6-2-1-4-14(1 6)12-18(30)28-8-10-29(11- 9-28)20-19-15-5-3-7-17(15 )31-21(19)27-13-26-20/h1- 2,4,6,13H,3,5,7-12H2; XMIMIFRXLOGETC-UHFFFAOYSA-N |
FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4s c5CCCc5c34; c1ccc(c(c1)CC(=O)N2CCN(CC2)c 3c4c5c(sc4ncn3)CCC5)C(F)(F)F |
1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone |
3353 | 2RZ CHEMBL3321925 ZINC000098208253 |
4 | C29 H34 N4 O6 | InChI=1S/C29H34N4O6/c1-36 -23-12-10-20(15-25(23)38- 3)17-27(34)33-29(30)32-22 (14-19-8-6-5-7-9-19)28(35 )31-18-21-11-13-24(37-2)2 6(16-21)39-4/h5-13,15-16, 22H,14,17-18H2,1-4H3,(H,3 1,35)(H3,30,32,33,34)/t22 -/m1/s1; IZIUZEPBXLRZLW-JOCHJYFZSA-N |
O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1 )Cc2ccccc2)Cc3ccc(OC)c(OC)c3; COc1ccc(cc 1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3cc c(c(c3)OC)OC; COc1ccc(CNC(=O)[CH](Cc2ccc cc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC; [H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc( c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC; COc 1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O )Cc3ccc(OC)c(OC)c3)cc1OC |
N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide |
3354 | 2S0 CHEMBL260538 ZINC000003920657 |
1 | C30 H37 N O4 | InChI=1S/C30H37NO4/c1-18( 32)30(35-19(2)33)15-14-27 -25-12-8-21-16-23(34)11-1 3-24(21)28(25)26(17-29(27 ,30)3)20-6-9-22(10-7-20)3 1(4)5/h6-7,9-10,16,25-27H ,8,11-15,17H2,1-5H3/t25-, 26+,27-,29-,30-/m0/s1; OOLLAFOLCSJHRE-ZHAKMVSLSA-N |
CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23 )c5ccc(cc5)N(C)C)C)OC(=O)C; CN(C)c1ccc(c c1)[CH]2C[C]3(C)[CH](CC[C]3(OC(C)=O)C(C) =O)[CH]4CCC5=CC(=O)CCC5=C24; O=C5C=C1C(= C3C(CC1)C4C(C)(CC3c2ccc(N(C)C)cc2)C(OC(= O)C)(C(=O)C)CC4)CC5; CN(C)c1ccc(cc1)[C@H ]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)= O)[C@@H]4CCC5=CC(=O)CCC5=C24; CC(=O)[C@] 1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C= C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C |
[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate; ulipristal acetate |
3355 | 2S1 CHEMBL81927 ZINC000150340387 |
2 | C44 H40 Br Cl2 N3 O8 | InChI=1S/C44H40BrCl2N3O8/ c1-56-39-24-34(35(45)25-4 0(39)57-2)42(53)48-37(22- 27-9-8-12-31(21-27)58-30- 10-4-3-5-11-30)38(51)26-4 9(19-17-28-15-16-29(46)23 -36(28)47)41(52)18-20-50- 43(54)32-13-6-7-14-33(32) 44(50)55/h3-16,21,23-25,3 7-38,51H,17-20,22,26H2,1- 2H3,(H,48,53)/t37-,38-/m0 /s1; DQHKQRXAVNDAFY-UWXQCODUSA-N |
COc1cc(c(cc1OC)Br)C(=O)N[C@@H](Cc2cccc(c 2)Oc3ccccc3)[C@H](CN(CCc4ccc(cc4Cl)Cl)C( =O)CCN5C(=O)c6ccccc6C5=O)O; COc1cc(Br)c( cc1OC)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2) [C@@H](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C( =O)c6ccccc6C5=O; COc1cc(c(cc1OC)Br)C(=O) NC(Cc2cccc(c2)Oc3ccccc3)C(CN(CCc4ccc(cc4 Cl)Cl)C(=O)CCN5C(=O)c6ccccc6C5=O)O; COc1 cc(Br)c(cc1OC)C(=O)N[CH](Cc2cccc(Oc3cccc c3)c2)[CH](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CC N5C(=O)c6ccccc6C5=O; Brc1cc(OC)c(OC)cc1C (=O)NC(Cc3cccc(Oc2ccccc2)c3)C(O)CN(C(=O) CCN5C(=O)c4ccccc4C5=O)CCc6ccc(Cl)cc6Cl |
2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide |
3356 | 2S2 DB06980 |
1 | C14 H17 N O2 | InChI=1S/C14H17NO2/c1-2-3 -6-11(14(16)17)12-9-15-13 -8-5-4-7-10(12)13/h4-5,7- 9,11,15H,2-3,6H2,1H3,(H,1 6,17)/t11-/m0/s1; RCBHCHBXRBYJGU-NSHDSACASA-N |
CCCCC(c1c[nH]c2c1cccc2)C(=O)O; CCCC[C@H] (C(O)=O)c1c[nH]c2ccccc12; O=C(O)C(c2c1cc ccc1nc2)CCCC; CCCC[CH](C(O)=O)c1c[nH]c2c cccc12; CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O )O |
(2S)-2-(1H-indol-3-yl)hexanoic acid |
3357 | 2S3 DB06981 ZINC000039119680 |
1 | C13 H15 N O2 | InChI=1S/C13H15NO2/c1-2-5 -10(13(15)16)11-8-14-12-7 -4-3-6-9(11)12/h3-4,6-8,1 0,14H,2,5H2,1H3,(H,15,16) /t10-/m0/s1; QRCBLBWFQJDFJQ-JTQLQIEISA-N |
CCCC(c1c[nH]c2c1cccc2)C(=O)O; CCC[C@@H]( c1c[nH]c2c1cccc2)C(=O)O; CCC[CH](C(O)=O) c1c[nH]c2ccccc12; CCC[C@H](C(O)=O)c1c[nH ]c2ccccc12; O=C(O)C(c2c1ccccc1nc2)CCC |
(2S)-2-(1H-indol-3-yl)pentanoic acid |
3358 | 2S4 CHEMBL3321915 ZINC000098208254 |
2 | C19 H23 N3 O3 | InChI=1S/C19H23N3O3/c1-13 -4-6-14(7-5-13)12-21-19(2 0)22-18(23)11-15-8-9-16(2 4-2)17(10-15)25-3/h4-10H, 11-12H2,1-3H3,(H3,20,21,2 2,23); LDSKOSCPBKZJCO-UHFFFAOYSA-N |
O=C(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(O C)cc2; [H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2 ccc(c(c2)OC)OC; COc1ccc(CC(=O)NC(=N)NCc2 ccc(C)cc2)cc1OC; Cc1ccc(cc1)CNC(=N)NC(=O )Cc2ccc(c(c2)OC)OC |
2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide |
3359 | 2S6 CHEMBL3126187 ZINC000098208255 |
1 | C27 H34 N2 O2 | InChI=1S/C27H34N2O2/c28-2 1-22-11-13-26(14-12-22)31 -20-6-17-29-18-15-25(16-1 9-29)27(30,24-9-4-5-10-24 )23-7-2-1-3-8-23/h1-3,7-8 ,11-14,24-25,30H,4-6,9-10 ,15-20H2/t27-/m1/s1; QBITUTDDFZQXDO-HHHXNRCGSA-N |
O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)C C2)c4ccccc4; N#Cc4ccc(OCCCN1CCC(CC1)C(O) (c2ccccc2)C3CCCC3)cc4; c1ccc(cc1)C(C2CCC C2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O; O[C]( C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4c cccc4; c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC 3)CCCOc4ccc(cc4)C#N)O |
4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile |
3360 | 2S7 CHEMBL3126201 ZINC000098208256 |
1 | C26 H33 N3 O2 | InChI=1S/C26H33N3O2/c27-2 0-21-9-11-24(12-10-21)31- 19-5-16-29-17-13-23(14-18 -29)26(30,22-6-1-2-7-22)2 5-8-3-4-15-28-25/h3-4,8-1 2,15,22-23,30H,1-2,5-7,13 -14,16-19H2/t26-/m0/s1; CXFJNJZPBYIKCK-SANMLTNESA-N |
c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4 ccc(cc4)C#N)O; N#Cc4ccc(OCCCN1CCC(CC1)C( O)(c2ncccc2)C3CCCC3)cc4; O[C@@](C1CCCC1) (C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4; O [C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2 )c4ccccn4; c1ccnc(c1)C(C2CCCC2)(C3CCN(CC 3)CCCOc4ccc(cc4)C#N)O |
4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile |
3361 | 2S8 DB06982 ZINC000053683754 |
1 | C21 H30 N2 O4 | InChI=1S/C21H30N2O4/c1-21 (2,3)27-20(26)22-13-9-5-4 -6-11-16(19(24)25)17-14-2 3-18-12-8-7-10-15(17)18/h 7-8,10,12,14,16,23H,4-6,9 ,11,13H2,1-3H3,(H,22,26)( H,24,25)/t16-/m0/s1; AWVCKFLATUTBCX-INIZCTEOSA-N |
CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH] c2ccccc12; CC(C)(C)OC(=O)NCCCCCC[C@@H](c 1c[nH]c2c1cccc2)C(=O)O; CC(C)(C)OC(=O)NC CCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12; O=C( OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O; CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2 )C(=O)O |
(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid |
3362 | 2S9 ZINC000098208257 |
1 | C27 H33 F N2 O2 | InChI=1S/C27H33FN2O2/c28- 25-8-3-7-24(19-25)27(31,2 2-5-1-2-6-22)23-13-16-30( 17-14-23)15-4-18-32-26-11 -9-21(20-29)10-12-26/h3,7 -12,19,22-23,31H,1-2,4-6, 13-18H2/t27-/m1/s1; FTSMDZBUBLYVKI-HHHXNRCGSA-N |
c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4 ccc(cc4)C#N)O; O[C@](C1CCCC1)(C2CCN(CCCO c3ccc(cc3)C#N)CC2)c4cccc(F)c4; Fc1cccc(c 1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCC C4; O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C# N)CC2)c4cccc(F)c4; c1cc(cc(c1)F)[C@@](C2 CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O |
4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile |
3363 | 2SA DB04418 ZINC000004096207 |
17 | C14 H18 N5 O11 P | InChI=1S/C14H18N5O11P/c20 -7(21)1-5(14(24)25)18-11- 8-12(16-3-15-11)19(4-17-8 )13-10(23)9(22)6(30-13)2- 29-31(26,27)28/h3-6,9-10, 13,22-23H,1-2H2,(H,20,21) (H,24,25)(H,15,16,18)(H2, 26,27,28)/t5-,6+,9+,10+,1 3+/m0/s1; OFBHPPMPBOJXRT-VWJPMABRSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O )O)O)NC(CC(=O)O)C(=O)O; O[C@H]1[C@@H](O) [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C @@H](CC(O)=O)C(O)=O)ncnc23; c1nc(c2c(n1) n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O; O[CH] 1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c (N[CH](CC(O)=O)C(O)=O)ncnc23; O=C(O)CC(C (=O)O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O) (O)O |
2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID; ADENYLOSUCCINIC ACID |
3364 | 2SB ZINC000095920820 |
1 | C15 H14 Br N3 O2 | InChI=1S/C15H14BrN3O2/c16 -12-8-10(6-7-13(12)20)9-1 8-19-15(21)14(17)11-4-2-1 -3-5-11/h1-9,14,20H,17H2, (H,19,21)/b18-9+/t14-/m0/ s1; LFYFEEHPORTFLQ-RMNBPEERSA-N |
c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)B r)O)N; N[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2 ccccc2; N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c 1)c2ccccc2; Brc2cc(/C=N/NC(=O)C(c1ccccc1 )N)ccc2O; c1ccc(cc1)C(C(=O)NN=Cc2ccc(c(c 2)Br)O)N |
(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide |
3365 | 2SC CHEMBL400520 DB06983 ZINC000028958754 |
1 | C19 H17 N5 O | InChI=1S/C19H17N5O/c25-13 -16-12-22-24-18(21-11-14- 5-4-8-20-10-14)9-17(23-19 (16)24)15-6-2-1-3-7-15/h1 -10,12,21,25H,11,13H2; RBLKWWBHDUBPFN-UHFFFAOYSA-N |
OCc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4; n 1c(cc(n2ncc(c12)CO)NCc3cccnc3)c4ccccc4; c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc 4 |
(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol |
3366 | 2SE ZINC000098208258 |
1 | C25 H35 N3 O4 S | InChI=1S/C25H35N3O4S/c26- 33(30,31)23-11-9-22(10-12 -23)32-19-5-16-28-17-13-2 1(14-18-28)25(29,20-6-1-2 -7-20)24-8-3-4-15-27-24/h 3-4,8-12,15,20-21,29H,1-2 ,5-7,13-14,16-19H2,(H2,26 ,30,31)/t25-/m0/s1; NQXVDDGKDJESCO-VWLOTQADSA-N |
c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4 ccc(cc4)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc( OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4) cc1; O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)( c2ncccc2)C3CCCC3)cc4; c1ccnc(c1)C(C2CCCC 2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)( C3CCCC3)c4ccccn4)cc1 |
4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide |
3367 | 2SF CHEMBL3126198 ZINC000098208259 |
1 | C27 H35 N3 O | InChI=1S/C27H35N3O/c28-21 -22-11-13-26(14-12-22)31- 20-6-17-30-18-15-25(16-19 -30)27(29,24-9-4-5-10-24) 23-7-2-1-3-8-23/h1-3,7-8, 11-14,24-25H,4-6,9-10,15- 20,29H2/t27-/m1/s1; AUWUGRCKTQSGJY-HHHXNRCGSA-N |
c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc (cc4)C#N)N; N[C](C1CCCC1)(C2CCN(CCCOc3cc c(cc3)C#N)CC2)c4ccccc4; c1ccc(cc1)[C@@]( C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N; N[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)C C2)c4ccccc4; N#Cc4ccc(OCCCN1CCC(CC1)C(c2 ccccc2)(N)C3CCCC3)cc4 |
4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile |
3368 | 2SG | 0 | C10 H16 N5 O6 P S2 | InChI=1S/C10H16N5O6PS2/c1 1-10-13-7-4(8(18)14-10)12 -2-15(7)9-6(17)5(16)3(21- 9)1-20-22(19,23)24/h2-3,5 -6,9,16-17,19,22-24H,1H2, (H3,11,13,14,18)/t3-,5-,6 -,9-/m1/s1; QDXYMRDLKNFEJR-UUOKFMHZSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[PH ](O)(S)S)[C@@H](O)[C@H]3O; O=C1c2ncn(c2N =C(N)N1)C3OC(C(O)C3O)COP(O)(S)S; c1nc2c( n1C3C(C(C(O3)COP(O)(S)S)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[PH]( O)(S)S)[CH](O)[CH]3O; c1nc2c(n1[C@H]3[C@ @H]([C@@H]([C@H](O3)COP(O)(S)S)O)O)N=C(N C2=O)N |
guanosine phosphorodithioate |
3369 | 2SH CHEMBL3298414 ZINC000098208260 |
1 | C21 H25 Cl F N5 O3 | InChI=1S/C21H25ClFN5O3/c2 2-16-9-13(1-2-17(16)23)19 (12-29)27-21(30)28-6-3-14 -10-24-20(26-18(14)11-28) 25-15-4-7-31-8-5-15/h1-2, 9-10,15,19,29H,3-8,11-12H 2,(H,27,30)(H,24,25,26)/t 19-/m1/s1; QTZUMCMRRPENJM-LJQANCHMSA-N |
OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1 )c4ccc(F)c(Cl)c4; c1cc(c(cc1[C@@H](CO)NC (=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F; OC[C H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc (F)c(Cl)c4; Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc (ncc2CC3)NC4CCOCC4)CO; c1cc(c(cc1C(CO)NC (=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F |
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide |
3370 | 2SI | 0 | C6 H10 O10 S | InChI=1/C6H10O10S/c7-1-2( 8)4(16-17(12,13)14)6(11)1 5-3(1)5(9)10/h1-4,6-8,11H ,(H,9,10)(H,12,13,14)/t1- ,2-,3+,4+,6+/m0/s1/f/h9,1 2H; COJBCAMFZDFGFK-SHXJWGCWDY |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C @@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O) (=O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[ CH](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H] 1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(= O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C (=O)O)O |
2-O-SULFO-A-L-IDURONIC ACID |
3371 | 2SJ CHEMBL142588 ZINC000002040495 |
1 | C21 H23 N O6 | InChI=1S/C21H23NO6/c1-11( 23)22-15-7-5-12-9-18(26-2 )20(27-3)21(28-4)19(12)13 -6-8-16(24)17(25)10-14(13 )15/h6,8-10,15H,5,7H2,1-4 H3,(H,22,23)(H,24,25)/t15 -/m0/s1; PRGILOMAMBLWNG-HNNXBMFYSA-N |
CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C =C13)O)OC)OC)OC; COc1cc2CC[CH](NC(C)=O)C 3=CC(=O)C(=CC=C3c2c(OC)c1OC)O; CC(=O)NC1 CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC) OC; O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC (=O)C)=CC=C3O; COc1cc2CC[C@H](NC(C)=O)C3 =CC(=O)C(=CC=C3c2c(OC)c1OC)O |
N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide; Colchiceine |
3372 | 2SK DB06984 ZINC000038191910 |
1 | C13 H19 N O3 S | InChI=1S/C13H19NO3S/c1-18 -13-9(10(15)11(16)12(13)1 7)14-7-8-5-3-2-4-6-8/h2-6 ,9-17H,7H2,1H3/t9-,10+,11 +,12+,13+/m0/s1; CHTYSDQNKZIWBZ-ZOLYEBIHSA-N |
CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccc cc2; CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O) O)O)NCc2ccccc2; CSC1C(C(C(C1O)O)O)NCc2cc ccc2; OC2C(O)C(NCc1ccccc1)C(SC)C2O; CS[C @H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2c cccc2 |
(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL |
3373 | 2SL ZINC000002539567 |
0 | C5 H12 O | InChI=1S/C5H12O/c1-3-4-5( 2)6/h5-6H,3-4H2,1-2H3/t5- /m0/s1; JYVLIDXNZAXMDK-YFKPBYRVSA-N |
CCC[CH](C)O; OC(C)CCC; CCCC(C)O; CCC[C@H ](C)O |
(2S)-pentan-2-ol; (S)-2-pentanol |
3374 | 2SM CHEMBL1229998 ZINC000039008242 |
1 | C14 H14 N4 O5 S | InChI=1S/C14H14N4O5S/c1-9 -7-8-15-13(16-9)17-14(20) 18-24(21,22)11-6-4-3-5-10 (11)12(19)23-2/h3-8H,1-2H 3,(H2,15,16,17,18,20); VGBNSONMEGTIDX-UHFFFAOYSA-N |
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O) OC; COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2n ccc(C)n2; O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2c cccc2C(=O)OC |
methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate |
3375 | 2SN CHEMBL3736594 ZINC000263620654 |
7 | C19 H22 N4 | InChI=1S/C19H22N4/c1-23(2 )13-15-4-3-5-17(10-15)21- 12-14-6-7-16-8-9-19(20)22 -18(16)11-14/h3-11,21H,12 -13H2,1-2H3,(H2,20,22); KLVQNBMBSWDRJZ-UHFFFAOYSA-N |
CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1; CN( C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N |
7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine |
3376 | 2SO ZINC000098208261 |
0 | C24 H38 N3 O4 | InChI=1S/C24H37N3O4/c25-2 3(24(30)31)16-21-17-26(15 -13-22(29)18-28)19-27(21) 14-9-4-2-1-3-6-10-20-11-7 -5-8-12-20/h5,7-8,11-12,1 7,19,22-23,28-29H,1-4,6,9 -10,13-16,18,25H2/p+1/t22 -,23+/m1/s1; PZWWHPFQBVZCHO-PKTZIBPZSA-O |
c1ccc(cc1)CCCCCCCCn2c[n+](cc2C[C@@H](C(= O)O)N)CC[C@H](CO)O; N[CH](Cc1c[n+](CC[CH ](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O; N[C@@ H](Cc1c[n+](CC[C@@H](O)CO)cn1CCCCCCCCc2c cccc2)C(O)=O; O=C(O)C(N)Cc1c[n+](cn1CCCC CCCCc2ccccc2)CCC(O)CO; c1ccc(cc1)CCCCCCC Cn2c[n+](cc2CC(C(=O)O)N)CCC(CO)O |
3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine |
3377 | 2SP | 0 | C39 H77 O8 P | InChI=1/C39H77O8P/c1-3-5- 7-9-11-13-15-17-19-21-23- 25-27-29-31-33-38(40)45-3 5-37(36-46-48(42,43)44)47 -39(41)34-32-30-28-26-24- 22-20-18-16-14-12-10-8-6- 4-2/h37H,3-36H2,1-2H3,(H2 ,42,43,44)/t37-/m1/s1/f/h 42-43H; YFWHNAWEOZTIPI-WVQMWINSDM |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O) O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC CCCCCCCC; O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC CCCC)COC(=O)CCCCCCCCCCCCCCCCC)O; CCCCCCC CCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(= O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC( =O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCC CCCCCCCC |
(1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEARATE |
3378 | 2SQ ZINC000098208262 |
5 | C26 H28 F N O5 | InChI=1S/C26H28FNO5/c1-14 -15-11-8-12-32-22(15)19(2 7)13-18(14)20-16-9-6-7-10 -17(16)24(29)28(5)21(20)2 3(25(30)31)33-26(2,3)4/h6 -7,9-10,13,23H,8,11-12H2, 1-5H3,(H,30,31)/t23-/m0/s 1; LDALHHGVIZRJPA-QHCPKHFHSA-N |
CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O) =O)c3cc(F)c4OCCCc4c3C; CN1C(=O)c2ccccc2C (=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCC c4c3C; O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccc cc1C=4c3cc(F)c2OCCCc2c3C)C; Cc1c(cc(c2c1 CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O )OC(C)(C)C; Cc1c(cc(c2c1CCCO2)F)C3=C(N(C (=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C |
(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid |
3379 | 2SR ZINC000222801689 |
4 | C23 H26 O5 | InChI=1S/C23H26O5/c1-14-1 0-17(16-4-5-20(25-2)22(12 -16)26-3)23-18(11-14)19(2 4)13-21(28-23)15-6-8-27-9 -7-15/h4-5,10-13,15,21,24 H,6-9H2,1-3H3/t21-/m0/s1; RVKGQUJUMMUCKA-NRFANRHFSA-N |
COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4 CCOCC4)O; Cc1cc(c2c(c1)C(=C[C@H](O2)C3CC OCC3)O)c4ccc(c(c4)OC)OC; COc1ccc(cc1OC)c 2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O; O3c2 c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC 4)C; Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4 ccc(c(c4)OC)OC |
(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol |
3380 | 2SS ZINC000098208263 |
4 | C29 H34 N2 O7 | InChI=1S/C29H34N2O7/c1-2- 14-31(16-20-8-3-4-9-23(20 )28(34)30-15-19-6-5-7-19) 17-21-10-12-24-27(26(21)2 9(35)36)37-18-22(38-24)11 -13-25(32)33/h2-4,8-10,12 ,19,22H,1,5-7,11,13-18H2, (H,30,34)(H,32,33)(H,35,3 6)/t22-/m0/s1; RSUHSHHLBHNUAK-QFIPXVFZSA-N |
C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3 C(=O)O)OC[C@@H](O4)CCC(=O)O; OC(=O)CC[C@ H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NC C4CCC4)c2C(O)=O; OC(=O)CC[CH]1COc2c(O1)c cc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O) =O; C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4 c(c3C(=O)O)OCC(O4)CCC(=O)O; O=C(NCC1CCC1 )c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O )CCC(=O)O |
(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
3381 | 2ST | 0 | C11 H17 N2 O8 P Se | InChI=1S/C11H17N2O8PSe/c1 -5-3-13(11(16)12-9(5)15)1 0-8(23-2)7(14)6(21-10)4-2 0-22(17,18)19/h3,6-8,10,1 4H,4H2,1-2H3,(H,12,15,16) (H2,17,18,19)/t6-,7-,8-,1 0-/m1/s1; KLYIIOBIPBBIGV-FDDDBJFASA-N |
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)[Se]C; C[Se][CH]1[CH](O)[CH](CO[P](O) (O)=O)O[CH]1N2C=C(C)C(=O)NC2=O; O=C1NC(= O)N(C=C1C)C2OC(C(O)C2[Se]C)COP(=O)(O)O; C[Se][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)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(= O)(O)O)O)[Se]C |
5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN PHOSPHATE) |
3382 | 2SU | 4 | C12 H13 F N2 O2 | InChI=1S/C12H13FN2O2/c13- 7-12(14,11(16)17)5-8-6-15 -10-4-2-1-3-9(8)10/h1-4,6 ,15H,5,7,14H2,(H,16,17)/t 12-/m0/s1; BZEQVHKJCVLJMC-LBPRGKRZSA-N |
O=C(O)C(N)(CF)Cc2c1ccccc1nc2; c1ccc2c(c1 )c(c[nH]2)C[C@](CF)(C(=O)O)N; N[C](CF)(C c1c[nH]c2ccccc12)C(O)=O; N[C@](CF)(Cc1c[ nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[nH]2 )CC(CF)(C(=O)O)N |
alpha-(fluoromethyl)-D-tryptophan |
3383 | 2SW CHEMBL3125527 ZINC000098208264 |
3 | C28 H35 Cl2 N O5 S | InChI=1S/C28H35Cl2NO5S/c1 -6-22(17-37(35,36)27(2,3) 4)31-25(18-10-12-20(29)13 -11-18)23(19-8-7-9-21(30) 14-19)15-28(5,26(31)34)16 -24(32)33/h7-14,22-23,25H ,6,15-17H2,1-5H3,(H,32,33 )/t22-,23+,25+,28+/m0/s1; AXQMSOFCQLTJGV-ZJTSJXPUSA-N |
CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([ C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2) c3ccc(Cl)cc3; O=C(O)CC3(C(=O)N(C(CS(=O)( =O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(C l)c2)C3)C; CCC(CS(=O)(=O)C(C)(C)C)N1C(C( CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc 3)Cl; CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@ H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2 )Cl)c3ccc(cc3)Cl; CC[CH](C[S](=O)(=O)C(C )(C)C)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c 2cccc(Cl)c2)c3ccc(Cl)cc3 |
[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid |
3384 | 2SX CHEMBL82440 ZINC000000404314 |
2 | C10 H8 Br N O2 | InChI=1S/C10H8BrNO2/c11-7 -1-2-9-8(4-7)6(5-12-9)3-1 0(13)14/h1-2,4-5,12H,3H2, (H,13,14); WTFGHMZUJMRWBK-UHFFFAOYSA-N |
OC(=O)Cc1c[nH]c2ccc(Br)cc12; c1cc2c(cc1B r)c(c[nH]2)CC(=O)O; O=C(O)Cc2c1cc(Br)ccc 1nc2 |
(5-bromo-1H-indol-3-yl)acetic acid |
3385 | 2SY CHEMBL186124 ZINC000000170003 |
1 | C17 H14 Cl N O2 | InChI=1S/C17H14ClNO2/c18- 14-5-3-4-12(8-14)10-19-11 -13(9-17(20)21)15-6-1-2-7 -16(15)19/h1-8,11H,9-10H2 ,(H,20,21); BMZCMTIGPMYJKO-UHFFFAOYSA-N |
O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3; OC( =O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13; c1ccc2 c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O |
[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid |
3386 | 2SZ ZINC000098208265 |
2 | C32 H29 N7 O2 | InChI=1S/C32H29N7O2/c1-37 -14-16-38(17-15-37)21-27- 13-10-24(19-33-27)7-6-23- 8-11-25(12-9-23)28-18-26( 32(40)36-41)20-34-31(28)3 9-22-35-29-4-2-3-5-30(29) 39/h2-5,8-13,18-20,22,41H ,14-17,21H2,1H3,(H,36,40); YJCPLYNHCKYCMY-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc( cnc4n5cnc6c5cccc6)C(=O)NO; CN1CCN(CC1)Cc 2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccc cc56)C(=O)NO; O=C(NO)c1cc(c(nc1)n2c3cccc c3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc 6 |
6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide |
3387 | 2T0 CHEMBL565809 ZINC000039035257 |
4 | C11 H11 N2 O4 P S | InChI=1S/C11H11N2O4PS/c12 -11-13-10-8-5-7(17-18(14, 15)16)3-1-6(8)2-4-9(10)19 -11/h1,3,5H,2,4H2,(H2,12, 13)(H2,14,15,16); SJPRRARYUZBNAD-UHFFFAOYSA-N |
O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3; c1cc 2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2; Nc1sc 2CCc3ccc(O[P](O)(O)=O)cc3c2n1 |
2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate |
3388 | 2T1 CHEMBL1230001 DB06985 ZINC000044559762 |
3 | C20 H19 F3 N2 O3 | InChI=1S/C20H19F3N2O3/c21 -20(22,23)16-7-3-1-5-14(1 6)13-9-11-25(12-10-13)19( 28)24-17-8-4-2-6-15(17)18 (26)27/h1-8,13H,9-12H2,(H ,24,28)(H,26,27); MEAQCLPMSVEOQF-UHFFFAOYSA-N |
c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O) O)C(F)(F)F; O=C(Nc1ccccc1C(=O)O)N3CCC(c2 ccccc2C(F)(F)F)CC3; OC(=O)c1ccccc1NC(=O) N2CCC(CC2)c3ccccc3C(F)(F)F |
2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid |
3389 | 2T2 CHEMBL3120360 ZINC000098208266 |
1 | C19 H15 N O2 | InChI=1S/C19H15NO2/c1-2-1 4-6-5-7-15(10-14)12-20-13 -16(11-19(21)22)17-8-3-4- 9-18(17)20/h1,3-10,13H,11 -12H2,(H,21,22); WFNGIMUEXODKKQ-UHFFFAOYSA-N |
C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O; OC (=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13; O=C( O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3 |
[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid |
3390 | 2T3 ZINC000002379613 |
0 | C10 H11 N O5 | InChI=1S/C10H11NO5/c12-7( 8(13)10(15)16)9(14)11-6-4 -2-1-3-5-6/h1-5,7-8,12-13 H,(H,11,14)(H,15,16)/t7-, 8-/m1/s1; ZWXNRJCDXZFNLJ-HTQZYQBOSA-N |
c1ccc(cc1)NC(=O)C(C(C(=O)O)O)O; O[CH]([C H](O)C(=O)Nc1ccccc1)C(O)=O; O=C(Nc1ccccc 1)C(O)C(O)C(=O)O; c1ccc(cc1)NC(=O)[C@@H] ([C@H](C(=O)O)O)O; O[C@H]([C@@H](O)C(=O) Nc1ccccc1)C(O)=O |
(2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID |
3391 | 2T4 CHEMBL567704 ZINC000045259341 |
4 | C11 H11 N2 O4 P S | InChI=1S/C11H11N2O4PS/c12 -11-13-10-8(19-11)4-6-2-1 -3-7(9(6)10)17-5-18(14,15 )16/h1-3H,4-5H2,(H2,12,13 )(H2,14,15,16); UVWYMQWTZQHZHH-UHFFFAOYSA-N |
c1cc2c(c(c1)OCP(=O)(O)O)-c3c(sc(n3)N)C2; Nc1sc2Cc3cccc(OC[P](O)(O)=O)c3c2n1; O=P (O)(O)COc1c2c(ccc1)Cc3sc(nc23)N |
{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid |
3392 | 2T5 CHEMBL592390 ZINC000045338071 |
4 | C11 H10 N O4 P S | InChI=1S/C11H10NO4PS/c13- 17(14,15)6-16-8-3-1-2-7-4 -9-11(10(7)8)12-5-18-9/h1 -3,5H,4,6H2,(H2,13,14,15); SMDILGWFXDZUOB-UHFFFAOYSA-N |
c1cc2c(c(c1)OCP(=O)(O)O)-c3c(scn3)C2; O[ P](O)(=O)COc1cccc2Cc3scnc3c12; O=P(O)(O) COc1c2c(ccc1)Cc3scnc23 |
[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid |
3393 | 2T6 CHEMBL589266 ZINC000035017878 |
4 | C12 H11 N2 O5 P S | InChI=1S/C12H11N2O5PS/c13 -12(15)6-1-2-8(19-5-20(16 ,17)18)10-7(6)3-9-11(10)1 4-4-21-9/h1-2,4H,3,5H2,(H 2,13,15)(H2,16,17,18); APAVSBDDVLUPIF-UHFFFAOYSA-N |
c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O ; O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc2 3; NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc 23 |
{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid |
3394 | 2T7 CHEMBL3120364 ZINC000098208267 |
1 | C18 H16 N2 O5 | InChI=1S/C18H16N2O5/c1-25 -17-7-6-14(20(23)24)8-13( 17)11-19-10-12(9-18(21)22 )15-4-2-3-5-16(15)19/h2-8 ,10H,9,11H2,1H3,(H,21,22); SPKRNUOKDWWUGW-UHFFFAOYSA-N |
COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]( [O-])=O; [O-][N+](=O)c1cc(c(OC)cc1)Cn3c2 ccccc2c(c3)CC(=O)O; COc1ccc(cc1Cn2cc(c3c 2cccc3)CC(=O)O)[N+](=O)[O-] |
[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid |
3395 | 2T8 | 12 | C Cl4 Ir O2 | InChI=1S/CO.4ClH.Ir.O/c1- 2;;;;;;/h;4*1H;;/q+1;;;;; +4;-1/p-4; OTOHNVZCVDSLDT-UHFFFAOYSA-J |
C(#[O+])[Ir]([O-])(Cl)(Cl)(Cl)Cl; [O-][I r](Cl)(Cl)(Cl)(Cl)C#[O+] |
carbonyl(tetrachloro)oxidoiridium |
3396 | 2T9 CHEMBL3120370 ZINC000098208268 |
1 | C24 H22 N4 O5 | InChI=1S/C24H22N4O5/c1-33 -23-5-3-20(28(31)32)8-17( 23)13-27-12-16(10-24(29)3 0)21-4-2-14(9-22(21)27)15 -6-18(25)11-19(26)7-15/h2 -9,11-12H,10,13,25-26H2,1 H3,(H,29,30); TWAXPCWGTXLAOX-UHFFFAOYSA-N |
COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N )N)CC(=O)O)[N+](=O)[O-]; COc1ccc(cc1Cn2c c(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+] ([O-])=O; [O-][N+](=O)c1cc(c(OC)cc1)Cn3c 2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4 |
[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid |
3397 | 2TA CHEMBL1287853 DB12500 ZINC000019862646 |
9 | C27 H36 N6 O3 S | InChI=1S/C27H36N6O3S/c1-2 0-19-28-26(30-21-10-12-23 (13-11-21)36-17-16-33-14- 5-6-15-33)31-25(20)29-22- 8-7-9-24(18-22)37(34,35)3 2-27(2,3)4/h7-13,18-19,32 H,5-6,14-17H2,1-4H3,(H2,2 8,29,30,31); JOOXLOJCABQBSG-UHFFFAOYSA-N |
O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C) Nc4ccc(OCCN3CCCC3)cc4; Cc1cnc(nc1Nc2cccc (c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4C CCC4; Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc 4cccc(c4)[S](=O)(=O)NC(C)(C)C |
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide; Fedratinib |
3398 | 2TB | 0 | C6 H16 N2 O3 | InChI=1S/C6H14N2O3/c7-2-1 -3(8)5(10)6(11)4(2)9/h2-6 ,9-11H,1,7-8H2/p+2/t2-,3+ ,4+,5-,6-; DTFAJAKTSMLKAT-JDCCYXBGSA-P |
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H ](O)[C@H]1O; C1C(C(C(C(C1[NH3+])O)O)O)[N H3+]; C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3 +])O)O)O)[NH3+]; [NH3+][CH]1C[CH]([NH3+] )[CH](O)[CH](O)[CH]1O; OC1C([NH3+])CC(C( O)C1O)[NH3+] |
1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE |
3399 | 2TC ZINC000103524336 |
1 | C22 H21 Cl N2 O7 | InChI=1S/C22H21ClN2O7/c1- 21(16-12(23)4-5-13(26)15( 16)20(30)32-21)9-6-11-17( 25(2)3)18(28)10(8-24)19(2 9)22(11,31)14(27)7-9/h4-5 ,9,11,17,26,28,31H,6-7H2, 1-3H3/t9-,11-,17-,21-,22- /m0/s1; LLGMOYSDYFLOGF-REEKZYMCSA-N |
CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C (=C1O)C#N)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34; CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O )C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc (Cl)c34; C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl) [C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O )C3)O)C#N)O)N(C)C; CC1(c2c(ccc(c2C(=O)O1 )O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C#N) O)N(C)C; O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c1 2)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C |
(4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE; 7-CHLOR-2-CYANO-ISO-TETRACYCLINE |
3400 | 2TD | 2 | C13 H24 O | InChI=1S/C13H24O/c1-3-4-5 -6-7-8-9-10-11-12-13(2)14 /h3H,1,4-12H2,2H3; UYCZPLKICNDOCL-UHFFFAOYSA-N |
CC(=O)CCCCCCCCCC=C; O=C(CCCCCCCCC\C=C)C | tridec-12-en-2-one |