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The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.

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#	ID	Count	Chemical formula	InChI; InChIKey	SMILES	Ligand Name
32801	PW8	1	C13 H11 Br N2 O3	InChI=1S/C13H11BrN2O3/c14 -10-3-1-2-8-7-15-11(6-9(8 )10)16-12(17)4-5-13(18)19 /h1-3,6-7H,4-5H2,(H,18,19 )(H,15,16,17); AJBZFYAXPKNJJI-UHFFFAOYSA-N	c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O; OC(= O)CCC(=O)Nc1cc2c(Br)cccc2cn1	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
32802	PW9	3	O34 P W9	InChI=1S/O4P.30O.9W/c1-5( 2,3)4;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;/q+4;; ;;;;;;;;;;;;;;15*-1;;;;;; ;;;; FITSDOGSJOFYAU-UHFFFAOYSA-N	[O-][W]123([O-])O[W]45([O-])([O-])O[W]67 ([O-])([O-])O[W]89([O-])([O-])O[W]%10%11 ([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]% 13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W] ([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O +]35)([O+]%11%12)[O+]79; [O-][W]123(O[W] 45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]2 8([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W] (O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-]) [O-])([O-])[O-])([O-])[O-])([O-])[O-])([ O-])[O-])([O-])[O-])[O-]	Trilacunary Keggin
32803	PWA CHEMBL1949849 ZINC000002548718	5	C8 H5 F N2 O	InChI=1S/C8H5FN2O/c9-5-1- 2-6-7(3-5)10-4-11-8(6)12/ h1-4H,(H,10,11,12); KCORZHJVTZIZFD-UHFFFAOYSA-N	c1cc2c(cc1F)N=CNC2=O; Fc1ccc2C(=O)NC=Nc2 c1; N1C(c2c(N=C1)cc(cc2)F)=O	7-fluoroquinazolin-4(3H)-one
32804	PWB	3	C20 H24 F2 N10 O9 P2 S	InChI=1S/C20H22F2N10O9P2S /c21-9-13-8(39-19(9)31-5- 29-11-15(23)25-3-27-17(11 )31)2-37-43(35,44)41-14-7 (1-36-42(33,34)40-13)38-2 0(10(14)22)32-6-30-12-16( 24)26-4-28-18(12)32/h3-10 ,13-14,19-20H,1-2H2,(H,33 ,34)(H,35,44)(H2,23,25,27 )(H2,24,26,28)/p+2/t7-,8- ,9-,10-,13-,14-,19-,20-,4 3-/m1/s1; ACFLUKTZBKNITE-VIORMFSVSA-P	[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S) (=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O) O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67; [NH3 +]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S )(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P ](O)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])nc nc67; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(= O)(OC5C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc 7[NH3+])O)F)[NH3+]; c1nc(c2c(n1)n(cn2)[C @H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H ]5[C@@H](COP(=O)(O4)S)O[C@H]([C@@H]5F)n6 cnc7c6ncnc7[NH3+])O)F)[NH3+]	3',3'-c-[2'FdAMP-2'FdAM(PS)]; 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
32805	PWC	1	C37 H44 Cl N5 O9	InChI=1S/C37H44ClN5O9/c1- 21-8-7-9-29(49-6)37(47)20 -28(50-35(46)41-37)22(2)3 3-36(3,52-33)30(51-34(45) 25-12-10-23(11-13-25)14-1 5-40-42-39)19-31(44)43(4) 26-17-24(16-21)18-27(48-5 )32(26)38/h7-13,17-18,22, 28-30,33,47H,14-16,19-20H 2,1-6H3,(H,41,46)/b9-7+,2 1-8+/t22-,28+,29-,30+,33+ ,36+,37+/m1/s1; DJSVVZJDEHZVOP-YZSAATMKSA-N	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc 3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H](C4([C@H] 1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N-])C)\C )OC)(NC(=O)O2)O; CO[C@@H]1\C=C\C=C(C)\Cc 2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c 3ccc(CCN=[N+]=[N-])cc3)[C@]4(C)O[C@H]4[C @H](C)[C@@H]5C[C@@]1(O)NC(=O)O5; CO[CH]1 C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C H](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C]4(C) O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5; CC1C 2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C C(C4(C1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N- ])C)C)OC)(NC(=O)O2)O	[(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate
32806	PWD CHEMBL4532450 ZINC000014400996	5	C7 H5 F N2	InChI=1S/C7H5FN2/c8-6-3-5 -1-2-9-7(5)10-4-6/h1-4H,( H,9,10); BALBNSFYMXBWNM-UHFFFAOYSA-N	c1c[nH]c2c1cc(cn2)F; n1c2c(cc1)cc(cn2)F; Fc1cnc2[nH]ccc2c1	5-fluoro-1H-pyrrolo[2,3-b]pyridine
32807	PWE	4	C29 H56 O16 P2	InChI=1S/C29H56O16P2/c1-3 -5-6-7-8-9-10-11-12-13-14 -15-16-18-23(31)43-21(19- 41-22(30)17-4-2)20-42-47( 39,40)45-29-26(34)24(32)2 5(33)28(27(29)35)44-46(36 ,37)38/h21,24-29,32-35H,3 -20H2,1-2H3,(H,39,40)(H2, 36,37,38)/t21-,24+,25+,26 +,27-,28+,29+/m1/s1; NJKPWDMBQIOYJP-IKLUZTLWSA-N	C1(C(C(OP(O)(O)=O)C(O)C(C1O)O)O)OP(O)(=O )OCC(COC(CCC)=O)OC(CCCCCCCCCCCCCCC)=O; C CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COP (=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H]( [C@H]1O)OP(=O)(O)O)O)O)O; CCCCCCCCCCCCCC CC(=O)O[C@H](COC(=O)CCC)CO[P](O)(=O)O[C@ H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[P]( O)(O)=O)[C@H]1O; CCCCCCCCCCCCCCCC(=O)O[C H](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[ CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O; C CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O) (O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O	(2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate
32808	PWF CHEMBL442022 ZINC000001642021	2	C18 H18 O4	InChI=1S/C18H18O4/c1-21-1 7-13-15(7-9-16(17)19)8-10 -18(20)22-12-11-14-5-3-2- 4-6-14/h2-10,13,19H,11-12 H2,1H3/b10-8+; CZQNYPBIOHVQQN-CSKARUKUSA-N	COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2; COc1 cc(ccc1O)C=CC(=O)OCCc2ccccc2; COc1cc(ccc 1O)/C=C/C(=O)OCCc2ccccc2; O=C(OCCc1ccccc 1)\C=C\c2cc(OC)c(O)cc2	2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
32809	PWG ZINC000001406513	6	C8 H4 F5 N3	InChI=1S/C8H4F5N3/c9-5(10 )7-15-14-6-4(8(11,12)13)2 -1-3-16(6)7/h1-3,5H; IXNLNZKUZJOGKO-UHFFFAOYSA-N	n2c1c(C(F)(F)F)cccn1c(n2)C(F)F; FC(F)c1n nc2n1cccc2C(F)(F)F; c1cc(c2nnc(n2c1)C(F) F)C(F)(F)F	3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
32810	PWH CHEMBL471184 ZINC000001531861	2	C14 H16 O4	InChI=1S/C14H16O4/c1-10(2 )7-8-18-14(17)6-4-11-3-5- 12(15)13(16)9-11/h3-7,9,1 5-16H,8H2,1-2H3/b6-4+; TTYOHMFLCXENHR-GQCTYLIASA-N	O=C(OC\C=C(/C)C)\C=C\c1cc(O)c(O)cc1; CC( C)=CCOC(=O)C=Cc1ccc(O)c(O)c1; CC(=CCOC(= O)C=Cc1ccc(c(c1)O)O)C; CC(=CCOC(=O)/C=C/ c1ccc(c(c1)O)O)C; CC(C)=CCOC(=O)/C=C/c1c cc(O)c(O)c1	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
32811	PWI	1	C18 H17 Cl2 N O	InChI=1S/C18H17Cl2NO/c1-2 1-10-2-3-11-22-13-15-12-1 7(20)8-9-18(15)14-4-6-16( 19)7-5-14/h4-9,12,21H,10- 11,13H2,1H3; FJNMVNJFSRLFRZ-UHFFFAOYSA-N	CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2; CNCC# CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
32812	PWJ ZINC000043827502	4	C9 H3 Cl F3 N3	InChI=1S/C9H3ClF3N3/c10-7 -5(3-14)6(9(11,12)13)4-16 -2-1-15-8(7)16/h1-2,4H; LZNKCWCPVGMYFS-UHFFFAOYSA-N	FC(F)(F)c1cn2ccnc2c(Cl)c1C#N; n21c(ncc1) c(c(c(c2)C(F)(F)F)C#N)Cl; c1cn2cc(c(c(c2 n1)Cl)C#N)C(F)(F)F	8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
32813	PWK CHEMBL375927 ZINC000001863457	2	C20 H26 O4	InChI=1S/C20H26O4/c1-13(9 -15-5-7-17(21)19(11-15)23 -3)14(2)10-16-6-8-18(22)2 0(12-16)24-4/h5-8,11-14,2 1-22H,9-10H2,1-4H3/t13-,1 4-/m1/s1; ADFOLUXMYYCTRR-ZIAGYGMSSA-N	COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c 2)ccc1O; Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O) c(OC)c2; CC(Cc1ccc(c(c1)OC)O)C(C)Cc2ccc( c(c2)OC)O; C[C@H](Cc1ccc(c(c1)OC)O)[C@H] (C)Cc2ccc(c(c2)OC)O; COc1cc(C[CH](C)[CH] (C)Cc2ccc(O)c(OC)c2)ccc1O	4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol); Dihydroguaiaretic acid
32814	PWL CHEMBL4932251 ZINC000253400185	1	C7 H6 Br N3	InChI=1S/C7H6BrN3/c8-4-3- 6-5(1-2-10-6)11-7(4)9/h1- 3,10H,(H2,9,11); KWMNCAVOUYPKNE-UHFFFAOYSA-N	c1c[nH]c2c1nc(c(c2)Br)N; Brc1cc2[NH]ccc2 nc1N; Nc1nc2cc[nH]c2cc1Br	6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine
32815	PWM CHEMBL1949840 ZINC000016159494	6	C8 H5 F N2 O	InChI=1S/C8H5FN2O/c9-5-2- 1-3-6-7(5)8(12)11-4-10-6/ h1-4H,(H,10,11,12); UXEZULVIMJVIFB-UHFFFAOYSA-N	c1cc2c(c(c1)F)C(=O)NC=N2; N1C(=O)c2c(N=C 1)cccc2F; Fc1cccc2N=CNC(=O)c12	5-fluoroquinazolin-4(3H)-one
32816	PWN	2	C12 H12 N2 O4	InChI=1S/C12H12N2O4/c15-7 -3-6-11(16)14-13-8-9-4-1- 2-5-10(9)12(17)18/h1-2,4- 5,7-8H,3,6H2,(H,14,16)(H, 17,18)/b13-8+; OXKLPPJJEXEJQI-MDWZMJQESA-N	c1ccc(c(c1)/C=N/NC(=O)CCC=O)C(=O)O; OC(= O)c1ccccc1/C=N/NC(=O)CCC=O; c1ccc(c(c1)C =NNC(=O)CCC=O)C(=O)O; OC(=O)c1ccccc1C=NN C(=O)CCC=O	2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid
32817	PWP CHEMBL1949843 ZINC000016082604	6	C8 H5 F N2 O	InChI=1S/C8H5FN2O/c9-5-1- 2-7-6(3-5)8(12)11-4-10-7/ h1-4H,(H,10,11,12); WCSMZAHKVXOYLH-UHFFFAOYSA-N	c1cc2c(cc1F)C(=O)NC=N2; N2C(c1cc(F)ccc1N =C2)=O; Fc1ccc2N=CNC(=O)c2c1	6-fluoroquinazolin-4(3H)-one
32818	PWQ	1	C12 H12 N2 O4	InChI=1S/C12H12N2O4/c15-7 -1-2-11(16)14-13-8-9-3-5- 10(6-4-9)12(17)18/h3-8H,1 -2H2,(H,14,16)(H,17,18)/b 13-8+; YBTAMVPSZKNTLP-MDWZMJQESA-N	c1cc(ccc1C=NNC(=O)CCC=O)C(=O)O; OC(=O)c1 ccc(cc1)/C=N/NC(=O)CCC=O; c1cc(ccc1/C=N/ NC(=O)CCC=O)C(=O)O; OC(=O)c1ccc(cc1)C=NN C(=O)CCC=O	4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid
32819	PWR	1	C19 H15 Cl N2 O3	InChI=1S/C19H15ClN2O3/c20 -13-5-6-18-16(9-13)15(7-8 -25-18)19(23)21-17-11-22( 24)10-12-3-1-2-4-14(12)17 /h1-6,9-11,15H,7-8H2,(H,2 1,23)/t15-/m1/s1; CJFRFTLFKMUSPS-OAHLLOKOSA-N	[O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc( Cl)cc21; c1ccc2c(c1)c[n+](cc2NC(=O)C3CCO c4c3cc(cc4)Cl)[O-]; c1ccc2c(c1)c[n+](cc2 NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-]; [O-] [n+]1cc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c4cc ccc4c1; [O-][n+]1cc(NC(=O)[C@@H]2CCOc3cc c(Cl)cc23)c4ccccc4c1	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
32820	PWS ZINC000001400831	8	C7 H7 F3 N2 O S	InChI=1S/C7H7F3N2OS/c1-12 -5(13)3-4(7(8,9)10)11-6(1 2)14-2/h3H,1-2H3; PBQNVDKEOYJSNU-UHFFFAOYSA-N	CN1C(=O)C=C(N=C1SC)C(F)(F)F; N=1C(C(F)(F )F)=CC(=O)N(C)C=1SC; CSC1=NC(=CC(=O)N1C) C(F)(F)F	3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
32821	PWT	2	C13 H16 N2 O4	InChI=1S/C13H16N2O4/c16-8 -4-3-7-12(17)15-14-9-10-5 -1-2-6-11(10)13(18)19/h1- 2,5-6,8,14H,3-4,7,9H2,(H, 15,17)(H,18,19); WAEOIFKXEDZIQC-UHFFFAOYSA-N	c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O; OC(=O) c1ccccc1CNNC(=O)CCCC=O	2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
32822	PWU ZINC000203654395	2	C26 H27 N7 O2	InChI=1S/C26H27N7O2/c1-16 (2)35-26(34)33-22(20-13-2 9-31(4)15-20)10-19-12-28- 25(11-23(19)33)30-21-8-6- 18(7-9-21)24-14-27-17(3)3 2(24)5/h6-16H,1-5H3,(H,28 ,30); QKSPDHVBPRPUFS-UHFFFAOYSA-N	Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)O C(C)C)c5cnn(c5)C)cn3; CC(C)OC(=O)n1c2cc( Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5	ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
32823	PWV CHEMBL4297610 DB16267	2	C18 H15 Cl N4 O2	InChI=1S/C18H15ClN4O2/c1- 10(21-16-6-4-13(9-20)23(2 )18(16)25)14-8-11-7-12(19 )3-5-15(11)22-17(14)24/h3 -8,10,21H,1-2H3,(H,22,24) /t10-/m0/s1; NEQYWYXGTJDAKR-JTQLQIEISA-N	CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O )C)C#N; C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=C c3cc(Cl)ccc3NC2=O; C[C@@H](C1=Cc2cc(ccc2 NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N; O=C1C(=C c2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C )=O)C; C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=C c3cc(Cl)ccc3NC2=O	5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
32824	PWW	1	C13 H14 N2 O4	InChI=1S/C13H14N2O4/c16-8 -2-1-3-12(17)15-14-9-10-4 -6-11(7-5-10)13(18)19/h4- 9H,1-3H2,(H,15,17)(H,18,1 9)/b14-9+; UZWVZLUSNSIXTA-NTEUORMPSA-N	c1cc(ccc1C=NNC(=O)CCCC=O)C(=O)O; OC(=O)c 1ccc(cc1)C=NNC(=O)CCCC=O; c1cc(ccc1/C=N/ NC(=O)CCCC=O)C(=O)O; OC(=O)c1ccc(cc1)/C= N/NC(=O)CCCC=O	4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid
32825	PWX CHEMBL5197731 ZINC000036899015	1	C8 H8 Cl N3	InChI=1S/C8H8ClN3/c1-12-7 -5(9)3-2-4-6(7)11-8(12)10 /h2-4H,1H3,(H2,10,11); SXLPXHZFEJYXBB-UHFFFAOYSA-N	Cn1c2c(cccc2Cl)nc1N; Clc1cccc2nc(N)n(C)c 12; Cn1c(N)nc2cccc(Cl)c12	7-chloro-1-methyl-1H-benzimidazol-2-amine
32826	PWY CHEMBL1105 ZINC000002014886	3	C13 H12 O3	InChI=1S/C13H12O3/c1-16-1 2-5-4-10-6-9(7-13(14)15)2 -3-11(10)8-12/h2-6,8H,7H2 ,1H3,(H,14,15); PHJFLPMVEFKEPL-UHFFFAOYSA-N	COc1ccc2cc(ccc2c1)CC(=O)O; COc1ccc2cc(CC (O)=O)ccc2c1; c1cc(CC(=O)O)cc2c1cc(cc2)O C	(6-methoxynaphthalen-2-yl)acetic acid
32827	PWZ ZINC000064857962	2	C21 H34 O4	InChI=1S/C21H34O4/c1-2-3- 6-9-17(22)12-13-18-16-14- 20(25-15-16)19(18)10-7-4- 5-8-11-21(23)24/h4,7,12-1 3,16-20,22H,2-3,5-6,8-11, 14-15H2,1H3,(H,23,24)/b7- 4+,13-12+/t16-,17+,18+,19 -,20-/m1/s1; DJKDIKIDYDXHDD-JVCJGEKZSA-N	CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2 )[C@@H]1C\C=C\CCCC(O)=O; CCCCC[C@@H](/C= C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C/CCCC( =O)O)OC2)O; CCCCC[CH](O)C=C[CH]1[CH]2CO[ CH](C2)[CH]1CC=CCCCC(O)=O; O=C(O)CCC/C=C /CC2C1OCC(C1)C2/C=C/C(O)CCCCC; CCCCCC(C= CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
32828	PX0	1	C39 H53 Cl N2 O11	InChI=1S/C39H53ClN2O11/c1 -24-15-14-16-30(50-6)39(4 8)23-29(51-37(47)41-39)25 (2)36-38(3,53-36)31(52-34 (46)18-13-11-9-7-8-10-12- 17-33(44)45)22-32(43)42(4 )27-20-26(19-24)21-28(49- 5)35(27)40/h12,14-17,20-2 1,25,29-31,36,48H,7-11,13 ,18-19,22-23H2,1-6H3,(H,4 1,47)(H,44,45)/b16-14+,17 -12-,24-15+/t25-,29-,30-, 31+,36+,38+,39+/m1/s1; JELCYAFKJPYLGA-UKDIEPIHSA-N	C[C@@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3 cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@ H]1O4)C)OC(=O)CCCCCCC/C=C\C(=O)O)C)\C)OC )(NC(=O)O2)O; CC1C2CC(C(C=CC=C(Cc3cc(c(c (c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCC CCCC=CC(=O)O)C)C)OC)(NC(=O)O2)O; CO[CH]1 C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C H](OC(=O)CCCCCCCC=CC(O)=O)[C]3(C)O[CH]3[ CH](C)[CH]4C[C]1(O)NC(=O)O4; CO[C@@H]1\C =C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[ C@H](OC(=O)CCCCCCC\C=C/C(O)=O)[C@]3(C)O[ C@H]3[C@H](C)[C@H]4C[C@@]1(O)NC(=O)O4	(~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid
32829	PX1	0	C16 H13 N3 O6	InChI=1S/C16H13N3O6/c1-4- 7(17)3-6(15(21)22)10-13(4 )25-14-5(2)12(20)9(18)8(1 6(23)24)11(14)19-10/h3,18 ,23-24H,17H2,1-2H3,(H,21, 22)/b18-9-; LOBCIKZSYRQAOC-NVMNQCDNSA-N	Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N) C3=C(O)O)Oc12; Cc1c(cc(c2c1OC3=C(C(=O)C( =N)C(=C(O)O)C3=N2)C)C(=O)O)N; [H]/N=C\1/ C(=C(O)O)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N )C(=O)O; O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2 C)c(c(cc3C=O)N)C)=C\O	(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
32830	PX2	0	C27 H52 O8 P	InChI=1S/C27H53O8P/c1-3-5 -7-9-11-13-15-17-19-21-26 (28)33-23-25(24-34-36(30, 31)32)35-27(29)22-20-18-1 6-14-12-10-8-6-4-2/h25H,3 -24H2,1-2H3,(H2,30,31,32) /p-1/t25-/m1/s1; OKLASJZQBDJAPH-RUZDIDTESA-M	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@H](CO [P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC; CCCC CCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC( =O)CCCCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CC CCCCCCCCC)COC(=O)CCCCCCCCCCC; CCCCCCCCCC CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC CCCCCCC	1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE
32831	PX3 ZINC000095921328	4	C28 H28 N2 O6	InChI=1S/C28H28N2O6/c1-3- 14-30(17-21-10-13-24-26(3 6-18-35-24)25(21)28(32)33 )16-20-6-4-5-7-23(20)27(3 1)29-15-19-8-11-22(34-2)1 2-9-19/h3-13H,1,14-18H2,2 H3,(H,29,31)(H,32,33); WRLIFDLBMCTVHJ-UHFFFAOYSA-N	COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OC Oc4c3C(O)=O)cc1; O=C(NCc1ccc(OC)cc1)c2cc ccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O; COc1c cc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c 3C(=O)O)OCO4	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
32832	PX4 CHEMBL1235508 ZINC000024782119	0	C36 H73 N O8 P	InChI=1S/C36H72NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -26-28-35(38)42-32-34(33- 44-46(40,41)43-31-30-37(3 ,4)5)45-36(39)29-27-25-23 -21-19-17-15-13-11-9-7-2/ h34H,6-33H2,1-5H3/p+1/t34 -/m1/s1; CITHEXJVPOWHKC-UUWRZZSWSA-O	CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O CC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCC CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+]( C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC CC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C )C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(= O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC CCCCCCCCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCC) COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC	1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
32833	PX5 CHEMBL151831 ZINC000000009111	4	C13 H9 N O2 S	InChI=1S/C13H9NO2S/c15-9- 5-7-13(16,8-6-9)12-14-10- 3-1-2-4-11(10)17-12/h1-8, 16H; SDYBYKXWYDVVKP-UHFFFAOYSA-N	c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O; O=C3 C=CC(O)(c1nc2ccccc2s1)C=C3; OC1(C=CC(=O) C=C1)c2sc3ccccc3n2	4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one; 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone
32834	PX6	2	C35 H68 O8 P	InChI=1S/C35H69O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-34(36)41-31-33( 32-42-44(38,39)40)43-35(3 7)30-28-26-24-22-20-18-16 -14-12-10-8-6-4-2/h33H,3- 32H2,1-2H3,(H2,38,39,40)/ p-1/t33-/m1/s1; PORPENFLTBBHSG-MGBGTMOVSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)( O)[O-])OC(=O)CCCCCCCCCCCCCCC; O=P([O-])( O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC CCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H]( CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])O C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(= O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCC CCCCCCC	1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE
32835	PX7 CHEMBL4521083 ZINC000015443491	4	C8 H8 N2 O3 S	InChI=1S/C8H8N2O3S/c1-10- 6-4-2-3-5-7(6)14(12,13)9- 8(10)11/h2-5H,1H3,(H,9,11 ); RQCMUVKZNMGOOY-UHFFFAOYSA-N	CN1C(=O)N[S](=O)(=O)c2ccccc12; N2S(c1ccc cc1N(C2=O)C)(=O)=O; CN1c2ccccc2S(=O)(=O) NC1=O	4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
32836	PX8	0	C39 H76 O8 P	InChI=1S/C39H77O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-38(40)45- 35-37(36-46-48(42,43)44)4 7-39(41)34-32-30-28-26-24 -22-20-18-16-14-12-10-8-6 -4-2/h37H,3-36H2,1-2H3,(H 2,42,43,44)/p-1/t37-/m1/s 1; YFWHNAWEOZTIPI-DIPNUNPCSA-M	O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC) COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCC CCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCC CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H ](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P] (O)([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC; CCC CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-] )=O)OC(=O)CCCCCCCCCCCCCCCCC	1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE
32837	PX9 CHEMBL1198 DB09345 ZINC000019594594	6	C17 H27 N O3	InChI=1S/C17H27NO3/c1-2-3 -12-20-16-5-7-17(8-6-16)2 1-13-4-9-18-10-14-19-15-1 1-18/h5-8H,2-4,9-15H2,1H3; DQKXQSGTHWVTAD-UHFFFAOYSA-N	CCCCOc1ccc(OCCCN2CCOCC2)cc1; CCCCOc1ccc( cc1)OCCCN2CCOCC2; O(c2ccc(OCCCN1CCOCC1)c c2)CCCC	Pramocaine
32838	PXA ZINC000033430555	0	C15 H11 N3 O6	InChI=1S/C15H11N3O6/c1-4- 3-17-10(15(22)23)9-12(4)2 4-13-5(2)11(19)7(16)6(14( 20)21)8(13)18-9/h3H,16H2, 1-2H3,(H,20,21)(H,22,23); HKYXOCMZOYRJAU-UHFFFAOYSA-N	Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O) N)C)C(=O)O; Cc1cnc(C(O)=O)c2N=C3C(=C(C)C (=O)C(=C3C(O)=O)N)Oc12; O=CC=2C1=Nc3c(nc c(c3OC1=C(C(=O)C=2N)C)C)C=O	2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-AZA)PHENOXAZINE; (8-AZA)PHENOXAZINE
32839	PXB CHEMBL1206690 DB08439 ZINC000005761797	1	C19 H18 N2 O4 S	InChI=1S/C19H18N2O4S/c1-3 -17(22)21-26(23,24)16-11- 9-14(10-12-16)18-13(2)25- 20-19(18)15-7-5-4-6-8-15/ h4-12H,3H2,1-2H3,(H,21,22 ); TZRHLKRLEZJVIJ-UHFFFAOYSA-N	O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)c c3)CC; CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(on c2c3ccccc3)C; CCC(=O)N[S](=O)(=O)c1ccc(c c1)c2c(C)onc2c3ccccc3	parecoxib; N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
32840	PXC CHEMBL1235512 ZINC000004102350	2	C14 H8 N2 O4	InChI=1S/C14H8N2O4/c17-13 (18)7-3-1-5-9-11(7)16-10- 6-2-4-8(14(19)20)12(10)15 -9/h1-6H,(H,17,18)(H,19,2 0); MJALVONLCNWZHK-UHFFFAOYSA-N	c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O; OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12	phenazine-1,6-dicarboxylic acid
32841	PXD CHEMBL1895913 ZINC000013827750	10	C16 H14 F5 N5 O5 S	InChI=1S/C16H14F5N5O5S/c1 -29-10-6-22-15(30-2)26-13 (10)23-14(24-26)25-32(27, 28)12-8(16(19,20)21)4-3-5 -9(12)31-7-11(17)18/h3-6, 11H,7H2,1-2H3,(H,24,25); SYJGKVOENHZYMQ-UHFFFAOYSA-N	FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3 c(OC)cnc(OC)n3n2; COc1cnc(n2c1nc(n2)NS(= O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC; COc1 cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc 3C(F)(F)F)nc12	2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide; Penoxsulam
32842	PXE ZINC000100459574	1	C10 H13 N O2	InChI=1S/C10H13NO2/c1-6(2 )8-5-9(11-13)7(3)4-10(8)1 2/h4-6,13H,1-3H3/b11-9+; LFDOSYRMCCGDBT-PKNBQFBNSA-N	CC1=CC(=O)C(=CC1=NO)C(C)C; CC(C)C1=C\C(= N/O)C(=CC1=O)C; O=C1C=C(\C(=N\O)C=C1C(C) C)C; CC(C)C1=CC(=NO)C(=CC1=O)C	2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime; (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone
32843	PXF ZINC000033430664	0	C16 H11 F N2 O6	InChI=1S/C16H11FN2O6/c1-4 -3-6(17)7(15(21)22)10-13( 4)25-14-5(2)12(20)9(18)8( 16(23)24)11(14)19-10/h3H, 18H2,1-2H3,(H,21,22)(H,23 ,24); ICZZEXATIFONSA-UHFFFAOYSA-N	Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O )N)C)C(=O)O)F; C1(C=O)=C(N)C(=O)C(=C2Oc3 c(cc(F)c(C=O)c3N=C12)C)C; Cc1cc(F)c(C(O) =O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12	2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE; 8-FLUORO-PHENOXAZINE
32844	PXG	35	C15 H17 N2 O7 P	InChI=1S/C15H17N2O7P/c1-9 -14(18)13(11(6-16-9)8-24- 25(21,22)23)7-17-12-4-2-3 -10(5-12)15(19)20/h2-6,17 -18H,7-8H2,1H3,(H,19,20)( H2,21,22,23); WSOQXCGRIUHULI-UHFFFAOYSA-N	O=C(O)c1cc(ccc1)NCc2c(cnc(c2O)C)COP(=O)( O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c 2)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNc2c ccc(c2)C(O)=O)c1O	3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
32845	PXH	1	C15 H21 N O4 S2	InChI=1S/C15H21NO4S2/c1-1 5(2)12(14(19)20)16-13(22- 15)10(8-17)11(18)6-5-9-4- 3-7-21-9/h3-4,7-8,10-13,1 6,18H,5-6H2,1-2H3,(H,19,2 0)/t10-,11-,12+,13-/m1/s1; RTEPAFLPRWPVOF-FVCCEPFGSA-N	CC1([C@@H](N[C@H](S1)[C@H](C=O)[C@@H](CC c2cccs2)O)C(=O)O)C; CC1(C)S[C@@H](N[C@H] 1C(O)=O)[C@H](C=O)[C@H](O)CCc2sccc2; CC1 (C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CC c2sccc2; CC1(C(NC(S1)C(C=O)C(CCc2cccs2)O )C(=O)O)C	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
32846	PXI ZINC000016051863	10	C25 H43 N O6	InChI=1S/C25H43NO6/c1-9-2 1-14(2)10-11-20(27)15(3)1 2-16(4)23(18(6)24(29)31-2 1)32-25-22(28)19(26(7)8)1 3-17(5)30-25/h10-11,14-19 ,21-23,25,28H,9,12-13H2,1 -8H3/b11-10+/t14-,15+,16+ ,17+,18-,19-,21-,22+,23+, 25-/m1/s1; DZGHWPQKGWXOHD-OYZFACIPSA-N	CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C [CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C= C[CH]1C; O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC 1OC(CC(N(C)C)C1O)C)C2C)C)C; CCC1C(C=CC(= O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C) C)O)C)C)C; CC[C@H]1OC(=O)[C@H](C)[C@@H]( O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[ C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C; CC[C @@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@ H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H]( C[C@@H](O2)C)N(C)C)O)C)C)C	4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
32847	PXJ CHEMBL5285407	1	C20 H24 N2 O6	InChI=1S/C20H24N2O6/c23-1 5-9-5-7-13(17(15)25)19(27 )21-11-3-1-2-4-12-22-20(2 8)14-8-6-10-16(24)18(14)2 6/h5-10,23-26H,1-4,11-12H 2,(H,21,27)(H,22,28); JWUBPLNIABBTRS-UHFFFAOYSA-N	Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c 1O; c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2 cccc(c2O)O	N,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)
32848	PXK ZINC000144336186	2	C12 H14 N2 S	InChI=1S/C12H14N2S/c1-12( 2,3)6-4-5-9-7-13-11-10(9) 15-8-14-11/h7-8,13H,5H2,1 -3H3; JBYBLGDRQOCKRZ-UHFFFAOYSA-N	CC(C)(C)C#CCc1c[nH]c2c1scn2; CC(C)(C)C#C Cc1c[nH]c2ncsc12	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
32849	PXL CHEMBL102970 DB00147 ZINC000000120249	22	C8 H9 N O3	InChI=1S/C8H9NO3/c1-5-8(1 2)7(4-11)6(3-10)2-9-5/h2, 4,10,12H,3H2,1H3; RADKZDMFGJYCBB-UHFFFAOYSA-N	Cc1c(c(c(cn1)CO)C=O)O; O=Cc1c(cnc(c1O)C) CO; Cc1ncc(CO)c(C=O)c1O	3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE; PYRIDOXAL
32850	PXM CHEMBL593019 DB11673 ZINC000034926229	7	C8 H12 N2 O2	InChI=1S/C8H12N2O2/c1-5-8 (12)7(2-9)6(4-11)3-10-5/h 3,11-12H,2,4,9H2,1H3; NHZMQXZHNVQTQA-UHFFFAOYSA-N	Cc1c(c(c(cn1)CO)CN)O; Oc1c(c(cnc1C)CO)CN ; Cc1ncc(CO)c(CN)c1O	4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL; PYRIDOXAMINE
32851	PXN	10	C17 H36 O8	InChI=1S/C17H36O8/c1-13(1 8)5-22-9-17(10-23-6-14(2) 19,11-24-7-15(3)20)12-25- 8-16(4)21/h13-16,18-21H,5 -12H2,1-4H3/t13-,14-,15-, 16+/m1/s1; GXEZGLLPFFKHGE-FPCVCCKLSA-N	C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O )COC[C@H](C)O)O; C[C@@H](O)COC[C@](COC[C @H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O; CC (COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O; O(C C(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C; C[ CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)CO C[CH](C)O	(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol; PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
32852	PXO ZINC000100162432	4	C3 H7 N O	InChI=1S/C3H7NO/c1-2-3-4- 5/h3,5H,2H2,1H3/b4-3-; IFDZZSXEPSSHNC-ARJAWSKDSA-N	CC\C=N/O; N(/O)=C/CC; CCC=NO	(1Z)-propanal oxime; (Z)-propionaldoxime
32853	PXP DB02209 ZINC000001532705	16	C8 H12 N O6 P	InChI=1S/C8H12NO6P/c1-5-8 (11)7(3-10)6(2-9-5)4-15-1 6(12,13)14/h2,10-11H,3-4H 2,1H3,(H2,12,13,14); WHOMFKWHIQZTHY-UHFFFAOYSA-N	Cc1ncc(CO[P](O)(O)=O)c(CO)c1O; O=P(O)(O) OCc1cnc(c(O)c1CO)C; Cc1c(c(c(cn1)COP(=O) (O)O)CO)O	PYRIDOXINE-5'-PHOSPHATE
32854	PXQ	20	C33 H42 N4 O6	InChI=1S/C33H42N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h13,19-20,34-35H,7-12, 14-15H2,1-6H3,(H,36,43)(H ,38,39)(H,40,41)/b26-13-/ t19-,20-/m1/s1; RIXXCMVADHNPLY-UKJJQICTSA-N	CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c (C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CC C(O)=O)c2C; CC[C@@H]1[C@@H](C)C(=O)N=C1C c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c (C)c3CCC(O)=O)c(CCC(O)=O)c2C; CCC1C(C(=O )N=C1Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)C=C4C (=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C ; CC[C@@H]1[C@H](C(=O)N=C1Cc2c(c(c([nH]2 )Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)CC)C )C)CCC(=O)O)CCC(=O)O)C)C	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
32855	PXR	1	C22 H27 N O2	InChI=1S/C22H27NO2/c1-23- 15-18-11-13-21(14-12-18)2 4-17-20-9-5-6-10-22(20)25 -16-19-7-3-2-4-8-19/h2-4, 6-8,10-11,13,23H,5,9,12,1 4-17H2,1H3; JMIJSVWEMHQQSV-UHFFFAOYSA-N	CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2; CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3	N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
32856	PXS	1	C35 H68 O4	InChI=1S/C35H68O4/c1-4-6- 8-10-12-14-16-18-20-22-24 -26-28-30-34(36)38-32-33( 3)39-35(37)31-29-27-25-23 -21-19-17-15-13-11-9-7-5- 2/h33H,4-32H2,1-3H3/t33-/ m0/s1; UWTZRBLIYNMYTC-XIFFEERXSA-N	CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C)O C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(= O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCC; O=C(OC (C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC C	(2S)-propane-1,2-diyl dihexadecanoate
32857	PXT CHEMBL1235520 ZINC000263621103	2	C47 H68 O14	InChI=1S/C47H68O14/c1-26- 10-11-32-34(22-37(54-32)4 7(52)39(49)28(3)14-20-53- 47)55-41(51)29(4)31-9-8-1 5-45(56-31)17-12-33(57-45 )40(50)44(7)24-30(48)38(6 0-44)35-25-43(6)18-19-46( 58-35,61-43)36-13-16-42(5 ,59-36)23-27(2)21-26/h10- 11,21,27,29,31-38,40,49-5 0,52H,8-9,12-20,22-25H2,1 -7H3/b11-10+,26-21+/t27-, 29+,31-,32+,33-,34+,35+,3 6+,37-,38-,40-,42+,43-,44 +,45+,46-,47+/m0/s1; UUHLZWPSPOPYFR-LTNDQFMQSA-N	C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC [C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O )[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C @@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/ C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4; C[ C@@H]/1C[C@]2(CC[C@@H](O2)[C@]34CC[C@](O 3)(CC(O4)[C@@H]5C(=O)C[C@@](O5)([C@H]([C @@H]6CC[C@]7(O6)CCC[C@H](O7)[C@H](C(=O)O [C@@H]8C[C@H](O[C@@H]8\C=C\C(=C1)\C)[C@@ ]9(C(=C(CCO9)C)O)O)C)O)C)C)C; C[CH]1C[C] 2(C)CC[CH](O2)[C]34CC[C](C)(C[CH](O3)[CH ]5O[C](C)(CC5=O)[CH](O)[CH]6CC[C]7(CCC[C H](O7)[CH](C)C(=O)O[CH]8C[CH](O[CH]8C=CC (=C1)C)[C]9(O)OCCC(=C9O)C)O6)O4; CC1CC2( CCC(O2)C34CCC(O3)(CC(O4)C5C(=O)CC(O5)(C( C6CCC7(O6)CCCC(O7)C(C(=O)OC8CC(OC8C=CC(= C1)C)C9(C(=C(CCO9)C)O)O)C)O)C)C)C; O=C6O C2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC 3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C 8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C	PECTENOTOXIN-2
32858	PXU ZINC000075524014	0	C5 H9 N O3	InChI=1S/C5H9NO3/c7-4(8)5 (9)2-1-3-6-5/h6,9H,1-3H2, (H,7,8)/t5-/m1/s1; JNKCXIWJIVUIMN-RXMQYKEDSA-N	C1C[C@](NC1)(C(=O)O)O; OC(=O)[C]1(O)CCCN 1; O=C(O)C1(O)NCCC1; C1CC(NC1)(C(=O)O)O; OC(=O)[C@]1(O)CCCN1	2-hydroxy-L-proline
32859	PXV	3	C16 H25 N O3	InChI=1S/C16H25NO3/c1-20- 15-10-8-14(9-11-15)16(19) 17-12-6-4-2-3-5-7-13-18/h 8-11,18H,2-7,12-13H2,1H3, (H,17,19); NQLXMEWCEUVFAX-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)NCCCCCCCCO; C(CO)CCCCCC NC(c1ccc(cc1)OC)=O	N-(8-hydroxyoctyl)-4-methoxybenzamide
32860	PXW	1	C24 H24 Cl N4 O S	InChI=1S/C24H23ClN4OS/c25 -19-11-15(14-2-1-3-16(10- 14)24(13-26)8-9-24)4-6-18 (19)22(30)28-20-12-17-5-7 -21(20)29(17)23(27)31/h1- 4,6,10-11,17,20-21H,5,7-9 ,12H2,(H3,27,28,30,31)/p+ 1/t17-,20+,21+/m0/s1; QYJCMFNKFUMQPQ-IOMROCGXSA-O	c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O )NC4CC5CCC4[N+]5=C(N)S; S/C(N)=[N+]1\C2C C(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3 )C1CC2; c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3 )Cl)C(=O)N[C@@H]4C[C@@H]5CC[C@H]4[N+]5=C (N)S; NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC( =O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N; N\C (S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(= O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
32861	PXX DB08440 ZINC000053683165	44	C14 H11 N3 O	InChI=1S/C14H11N3O/c1-9(1 8)17-12-8-10-4-2-6-15-13( 10)14-11(12)5-3-7-16-14/h 2-8H,1H3,(H,17,18); AAJXINSCZMZERD-UHFFFAOYSA-N	CC(=O)Nc1cc2cccnc2c3c1cccn3; CC(=O)Nc1cc 2cccnc2c3ncccc13; O=C(Nc2cc1cccnc1c3nccc c23)C	N-1,10-phenanthrolin-5-ylacetamide
32862	PXY CHEMBL31561 ZINC000000968254	4	C8 H10	InChI=1S/C8H10/c1-7-3-5-8 (2)6-4-7/h3-6H,1-2H3; URLKBWYHVLBVBO-UHFFFAOYSA-N	Cc1ccc(cc1)C; Cc1ccc(C)cc1; c1cc(ccc1C)C	PARA-XYLENE
32863	PXZ ZINC000033430665	0	C16 H12 N2 O6	InChI=1S/C16H12N2O6/c1-5- 3-4-7(15(20)21)10-13(5)24 -14-6(2)12(19)9(17)8(16(2 2)23)11(14)18-10/h3-4H,17 H2,1-2H3,(H,20,21)(H,22,2 3); KXRMREPJUITWDU-UHFFFAOYSA-N	Cc1ccc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O )=O)N)Oc12; Cc1ccc(c2c1OC3=C(C(=O)C(=C(C 3=N2)C(=O)O)N)C)C(=O)O; O=CC=2C1=Nc3c(OC 1=C(C(=O)C=2N)C)c(ccc3C=O)C	2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE; PHENOXAZINE
32864	PY0	10	C3 H8 N O3	InChI=1S/C3H8NO3/c1-2(5)3 (4,6)7/h2,5-6H,4H2,1H3/q- 1/t2-,3+/m0/s1; ISJWJWXATCJUBY-STHAYSLISA-N	CC(C(N)(O)[O-])O; C[CH](O)[C](N)(O)[O-]; C[C@@H]([C@@](N)(O)[O-])O; [O-]C(O)(N)C (O)C; C[C@H](O)[C@@](N)(O)[O-]	(1S,2S)-1-amino-1,2-dihydroxypropan-1-olate
32865	PY1 CHEMBL261454 DB03921 ZINC000015894680	1	C17 H12 N4	InChI=1S/C17H12N4/c1-2-6- 15-13(5-1)12(8-10-19-15)1 4-11-20-21-17(14)16-7-3-4 -9-18-16/h1-11H,(H,20,21); IBCXZJCWDGCXQT-UHFFFAOYSA-N	[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4; c1 ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4; n3cc c(c1c(nnc1)c2ncccc2)c4ccccc34	4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
32866	PY2	0	C6 H7 N S	InChI=1S/C6H7NS/c8-5-6-2- 1-3-7-4-6/h1-4,8H,5H2; MBXKCLHOVPXMCJ-UHFFFAOYSA-N	c1cc(cnc1)CS; SCc1cccnc1	3-(MERCAPTOMETHYLENE)PYRIDINE
32867	PY3 CHEMBL372240 ZINC000024715631	1	C34 H40 N10 O4	InChI=1S/C34H40N10O4/c1-5 -20(4)42-32(46)24-12-23(1 3-25(35)14-24)28-17-40-31 (41-19(2)3)34(48)44(28)18 -29(45)39-16-22-7-6-21(30 (36)37)15-27(22)33(47)43- 26-8-10-38-11-9-26/h6-15, 17,19-20H,5,16,18,35H2,1- 4H3,(H3,36,37)(H,39,45)(H ,40,41)(H,42,46)(H,38,43, 47)/t20-/m1/s1; HLQIVSDFLBJBKY-HXUWFJFHSA-N	CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2 CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)N C(C)C; CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2= CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccn cc4)C(=N)N)NC(C)C; CC[C@@H](C)NC(=O)c1cc (N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc 3ccc(cc3C(=O)Nc4ccncc4)C(N)=N; O=C(Nc1cc ncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN =C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4 ; CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC (C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccn cc4)C(N)=N	5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE
32868	PY4 ZINC000002047163	2	C12 H19 N2 O7 P	InChI=1S/C12H19N2O7P/c1-3 -10(12(16)17)14-5-9-8(6-2 1-22(18,19)20)4-13-7(2)11 (9)15/h4,10,14-15H,3,5-6H 2,1-2H3,(H,16,17)(H2,18,1 9,20)/t10-/m1/s1; VRMPGTOTVVJQMU-SNVBAGLBSA-N	CC[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C (O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O )O)CC; CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)CO P(=O)(O)O; CC[CH](NCc1c(O)c(C)ncc1CO[P]( O)(O)=O)C(O)=O; CCC(C(=O)O)NCc1c(cnc(c1O )C)COP(=O)(O)O	2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID; VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
32869	PY5 DB03662 ZINC000002047162	4	C13 H21 N2 O7 P	InChI=1S/C13H21N2O7P/c1-3 -4-11(13(17)18)15-6-10-9( 7-22-23(19,20)21)5-14-8(2 )12(10)16/h5,11,15-16H,3- 4,6-7H2,1-2H3,(H,17,18)(H 2,19,20,21)/t11-/m0/s1; YYAMSLLSQINIQO-NSHDSACASA-N	CCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C( O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O) O)CCC; CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(= O)(O)O; CCC[C@H](NCc1c(O)c(C)ncc1CO[P](O )(O)=O)C(O)=O; CCC[C@@H](C(=O)O)NCc1c(cn c(c1O)C)COP(=O)(O)O	2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID; VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
32870	PY6 DB02981 ZINC000002047161	2	C14 H23 N2 O7 P	InChI=1S/C14H23N2O7P/c1-3 -4-5-12(14(18)19)16-7-11- 10(8-23-24(20,21)22)6-15- 9(2)13(11)17/h6,12,16-17H ,3-5,7-8H2,1-2H3,(H,18,19 )(H2,20,21,22)/t12-/m0/s1; NHVFCSUYJRWFNW-LBPRGKRZSA-N	CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O) C(O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)( O)O)CCCC; CCCC[C@@H](C(=O)O)NCc1c(cnc(c1 O)C)COP(=O)(O)O; CCCCC(C(=O)O)NCc1c(cnc( c1O)C)COP(=O)(O)O; CCCC[CH](NCc1c(O)c(C) ncc1CO[P](O)(O)=O)C(O)=O	2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID; VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
32871	PY7 CHEMBL1235528 ZINC000000158595	1	C6 H7 N O	InChI=1S/C6H7NO/c8-5-6-1- 3-7-4-2-6/h1-4,8H,5H2; PTMBWNZJOQBTBK-UHFFFAOYSA-N	OCc1ccncc1; c1cnccc1CO	PYRIDIN-4-YLMETHANOL; 4-PYRIDYLCARBINOL
32872	PY8 CHEMBL1235529 DB08441 ZINC000003942821	1	C13 H14 Br N5 O2 S	InChI=1S/C13H14BrN5O2S/c1 4-11-8-16-13-18-9-3-1-4-1 0(7-9)22(20,21)17-6-2-5-1 5-12(11)19-13/h1,3-4,7-8, 17H,2,5-6H2,(H2,15,16,18, 19); AWSQADBSXFTFKL-UHFFFAOYSA-N	c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)B r; Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCC N3; Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc 1n2	6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE; 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE
32873	PY9 CHEMBL470365 DB08442	2	C18 H19 N O3	InChI=1S/C18H19NO3/c1-12- 5-2-3-6-14(12)16-7-4-10-1 9(16)18(22)15-9-8-13(20)1 1-17(15)21/h2-3,5-6,8-9,1 1,16,20-21H,4,7,10H2,1H3/ t16-/m1/s1; TWODFUZHWYZBHZ-MRXNPFEDSA-N	Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O; O =C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C; Cc1c cccc1C2CCCN2C(=O)c3ccc(cc3O)O; Cc1ccccc1 [CH]2CCCN2C(=O)c3ccc(O)cc3O; Cc1ccccc1[C @H]2CCCN2C(=O)c3ccc(O)cc3O	4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
32874	PYA DB01659 ZINC000006548293	0	C15 H13 N3 O2	InChI=1S/C15H13N3O2/c16-1 2(15(19)20)8-11-6-5-10-4- 3-9-2-1-7-17-13(9)14(10)1 8-11/h1-7,12H,8,16H2,(H,1 9,20)/t12-/m0/s1; LODBCIBKOKOGNL-LBPRGKRZSA-N	c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)O)N; O=C(O )C(N)Cc3nc2c(ccc1cccnc12)cc3; N[CH](Cc1c cc2ccc3cccnc3c2n1)C(O)=O; N[C@@H](Cc1ccc 2ccc3cccnc3c2n1)C(O)=O; c1cc2ccc3ccc(nc3 c2nc1)C[C@@H](C(=O)O)N	3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
32875	PYB ZINC000033430670	0	C6 H8 N2 O2	InChI=1S/C6H8N2O2/c1-8-3- 4(7)2-5(8)6(9)10/h2-3H,7H 2,1H3,(H,9,10); MUEOQEUSJMFYHV-UHFFFAOYSA-N	O=C(O)c1cc(N)cn1C; Cn1cc(N)cc1C(O)=O; Cn 1cc(cc1C(=O)O)N	4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID
32876	PYC	24	C5 H4 N O2	InChI=1S/C5H5NO2/c7-5(8)4 -2-1-3-6-4/h1-3,6H,(H,7,8 )/p-1; WRHZVMBBRYBTKZ-UHFFFAOYSA-M	[O-]C(=O)c1[nH]ccc1; [O-]C(=O)c1cccn1; c 1cc([nH]c1)C(=O)[O-]	PYRROLE-2-CARBOXYLATE
32877	PYD CHEMBL1235533 DB02372 ZINC000003591110	10	C6 H9 N3	InChI=1S/C6H9N3/c1-4-3-8- 5(2)9-6(4)7/h3H,1-2H3,(H2 ,7,8,9); UXKNAXNFIYFMIB-UHFFFAOYSA-N	Cc1cnc(nc1N)C; n1c(N)c(cnc1C)C; Cc1ncc(C )c(N)n1	2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
32878	PYE DB02412 ZINC000001692451	1	C5 H10 O	InChI=1S/C5H10O/c1-2-4-6- 5-3-1/h1-5H2; DHXVGJBLRPWPCS-UHFFFAOYSA-N	C1CCOCC1; O1CCCCC1	TETRAHYDROPYRAN
32879	PYF CHEMBL1235535 DB04145 ZINC000000001799	2	C6 H7 N O	InChI=1S/C6H7NO/c8-5-6-2- 1-3-7-4-6/h1-4,8H,5H2; MVQVNTPHUGQQHK-UHFFFAOYSA-N	OCc1cccnc1; c1cc(cnc1)CO	3-PYRIDINYLCARBINOL; PYRIDIN-3-YLMETHANOL
32880	PYG CHEMBL307145 ZINC000000330141	23	C6 H6 O3	InChI=1S/C6H6O3/c7-4-2-1- 3-5(8)6(4)9/h1-3,7-9H; WQGWDDDVZFFDIG-UHFFFAOYSA-N	c1cc(c(c(c1)O)O)O; Oc1cccc(O)c1O	BENZENE-1,2,3-TRIOL; PYROGALLOL
32881	PYH	0	C12 H21 N3 O3	InChI=1S/C12H21N3O3/c1-8- 5-7-14-10(8)11(16)15-6-3- 2-4-9(13)12(17)18/h7-10H, 2-6,13H2,1H3,(H,15,16)(H, 17,18)/t8-,9+,10-/m1/s1; ZFOMKMMPBOQKMC-KXUCPTDWSA-N	O=C(NCCCCC(C(=O)O)N)C1N=CCC1C; CC1CC=NC1 C(=O)NCCCCC(C(=O)O)N; C[CH]1CC=N[CH]1C(= O)NCCCC[CH](N)C(O)=O; C[C@@H]1CC=N[C@H]1 C(=O)NCCCC[C@@H](C(=O)O)N; C[C@@H]1CC=N[ C@H]1C(=O)NCCCC[C@H](N)C(O)=O	N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARBONYL}-L-LYSINE; PYRROLYSINE
32882	PYI DB04768 ZINC000012504503	4	C14 H21 N4 O7 P2	InChI=1S/C14H20N4O7P2/c1- 10-12(5-7-24-27(22,23)25- 26(19,20)21)4-3-6-18(10)9 -13-8-16-11(2)17-14(13)15 /h3-4,6,8H,5,7,9H2,1-2H3, (H4-,15,16,17,19,20,21,22 ,23)/p+1; ZHKSTKOYQKNDSJ-UHFFFAOYSA-O	Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)( O)=O)c2C)c(N)n1; Cc1ncc(C[n+]2cccc(CCO[P ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cc c[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O) O; O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc 2cnc(nc2N)C; Cc1c(ccc[n+]1Cc2cnc(nc2N)C) CCO[P@@](=O)(O)OP(=O)(O)O	1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM; PYRITHIAMIN PYROPHOSPHATE
32883	PYJ CHEMBL371561 ZINC000000968270	12	C8 H10	InChI=1S/C8H10/c1-2-8-6-4 -3-5-7-8/h3-7H,2H2,1H3; YNQLUTRBYVCPMQ-UHFFFAOYSA-N	c1ccccc1CC; CCc1ccccc1	PHENYLETHANE
32884	PYL	3	C12 H21 N3 O3	InChI=1S/C12H21N3O3/c1-8- 5-7-14-10(8)11(16)15-6-3- 2-4-9(13)12(17)18/h7-10H, 2-6,13H2,1H3,(H,15,16)(H, 17,18)/t8-,9+,10-/m1/s1; ZFOMKMMPBOQKMC-KXUCPTDWSA-N	O=C(NCCCCC(C(=O)O)N)C1N=CCC1C; CC1CC=NC1 C(=O)NCCCCC(C(=O)O)N; C[CH]1CC=N[CH]1C(= O)NCCCC[CH](N)C(O)=O; C[C@@H]1CC=N[C@H]1 C(=O)NCCCC[C@@H](C(=O)O)N; C[C@@H]1CC=N[ C@H]1C(=O)NCCCC[C@H](N)C(O)=O	PYRROLYSINE
32885	PYM DB03578 ZINC000001581119	2	C3 H5 N O2	InChI=1S/C3H5NO2/c1-2(5)3 (4)6/h1H3,(H2,4,6); FPOLWERNILTNDK-UHFFFAOYSA-N	O=C(C(=O)N)C; CC(=O)C(N)=O; CC(=O)C(=O)N	PYRUVAMIDE
32886	PYN CHEMBL79900 ZINC000013527892	0	C27 H33 N5 O2	InChI=1S/C27H33N5O2/c33-2 6(9-15-31-11-1-2-12-31)28 -22-7-5-20-17-21-6-8-23(1 9-25(21)30-24(20)18-22)29 -27(34)10-16-32-13-3-4-14 -32/h5-8,17-19H,1-4,9-16H 2,(H,28,33)(H,29,34); WQSTTZVZUNIDBE-UHFFFAOYSA-N	c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)N C(=O)CCN5CCCC5; O=C(Nc4cc3nc2cc(NC(=O)CC N1CCCC1)ccc2cc3cc4)CCN5CCCC5; O=C(CCN1CC CC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3 c2	3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
32887	PYO ZINC000016052085	0	C9 H13 N2 O8 P	InChI=1S/C9H13N2O8P/c12-6 -5(4-18-20(15,16)17)19-8( 7(6)13)11-3-1-2-10-9(11)1 4/h1-3,5-8,12-13H,4H2,(H2 ,15,16,17)/t5-,6-,7-,8-/m 1/s1; LBWXMAFPEFFHIJ-WCTZXXKLSA-N	C1=CN(C(=O)N=C1)C2C(C(C(O2)COP(=O)(O)O)O )O; O=C1N=CC=CN1C2OC(C(O)C2O)COP(=O)(O)O ; C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(O)=O)N2C=CC=NC2=O; O[C@ H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O )N2C=CC=NC2=O	1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
32888	PYP ZINC000058650253	0	C21 H19 O6 P	InChI=1S/C21H19O6P/c22-17 -10-18(27-19(17)11-26-28( 23,24)25)15-8-6-14-5-4-12 -2-1-3-13-7-9-16(15)21(14 )20(12)13/h1-9,17-19,22H, 10-11H2,(H2,23,24,25)/t17 -,18+,19+/m0/s1; JJJZGYICTVDZQU-IPMKNSEASA-N	O=P(OCC5OC(c4c1c3c2c(cc1)cccc2ccc3cc4)CC 5O)(O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O) (O)=O)c2ccc3ccc4cccc5ccc2c3c45; c1cc2ccc 3ccc(c4c3c2c(c1)cc4)C5CC(C(O5)COP(=O)(O) O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2c cc3ccc4cccc5ccc2c3c45; c1cc2ccc3ccc(c4c3 c2c(c1)cc4)[C@H]5C[C@@H]([C@H](O5)COP(=O )(O)O)O	2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
32889	PYQ CHEMBL144366 DB02756 ZINC000000173360	5	C11 H11 N O	InChI=1S/C11H11NO/c13-10- 5-4-8-2-1-3-9-6-7-12(10)1 1(8)9/h1-3H,4-7H2; XRJLAOUDSILTFT-UHFFFAOYSA-N	O=C1CCc2cccc3CCN1c23; c1cc2c3c(c1)CCN3C( =O)CC2; O=C3N2c1c(cccc1CC2)CC3	PYROQUILON; 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
32890	PYR CHEMBL1162144 DB00119 ZINC000001532517	545	C3 H4 O3	InChI=1S/C3H4O3/c1-2(4)3( 5)6/h1H3,(H,5,6); LCTONWCANYUPML-UHFFFAOYSA-N	CC(=O)C(O)=O; CC(=O)C(=O)O; O=C(C(=O)O)C	PYRUVIC ACID
32891	PYS CHEMBL1235541 DB03329 ZINC000000403023	4	C5 H5 N S	InChI=1S/C5H5NS/c7-5-3-1- 2-4-6-5/h1-4H,(H,6,7); WHMDPDGBKYUEMW-UHFFFAOYSA-N	c1ccnc(c1)S; Sc1ccccn1; Sc1ncccc1	2-PYRIDINETHIOL
32892	PYT DB02002 ZINC000100031476	0	C3 H6 N2 O	InChI=1S/C3H6N2O/c1-2(4)3 (5)6/h1,4H2,(H2,5,6); IUMRWGYGZHKZKF-UHFFFAOYSA-N	NC(=C)C(N)=O; O=C(C(=C)\N)N; C=C(C(=O)N) N	2-AMINOPROP-2-ENAMIDE
32893	PYU CHEMBL513225 DB08443 ZINC000096006136	2	C11 H9 N O4	InChI=1S/C11H9NO4/c13-7-5 -8(14)10(9(15)6-7)11(16)1 2-3-1-2-4-12/h1-6,13-15H; RYGSNHBTZDYVSS-UHFFFAOYSA-N	Oc1cc(O)c(c(O)c1)C(=O)n2cccc2; O=C(c1c(O )cc(O)cc1O)n2cccc2; c1ccn(c1)C(=O)c2c(cc (cc2O)O)O	2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
32894	PYV CHEMBL1235543 ZINC000000864555	30	C16 H13 Br N2 O2 S	InChI=1S/C16H13BrN2O2S/c1 7-15-8-9-16(14-7-2-1-6-13 (14)15)22(20,21)19-11-12- 5-3-4-10-18-12/h1-10,19H, 11H2; GJSDYQXOSHKOGX-UHFFFAOYSA-N	Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3; c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3 ; Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn 3	4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide; Pyrabactin
32895	PYW CHEMBL2323585 ZINC000059727542	9	C27 H32 N4 O8	InChI=1S/C27H32N4O8/c1-5- 14(2)23-27(37)38-16(4)20( 31-25(35)21-19(32)9-7-11- 29-21)24(34)30-18(12-17-8 -6-10-28-13-17)22(33)15(3 )26(36)39-23/h6-11,13,15- 16,18,20,22,32-33H,5,12H2 ,1-4H3,(H,30,34)(H,31,35) /b23-14-/t15-,16-,18+,20+ ,22+/m1/s1; WHIKSLGSXKIHCA-IGCCMALHSA-N	CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O )Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C; CCC(\C )=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccn c2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C )OC1=O; O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1 =C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C; CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H ]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(= O)c3c(cccn3)O)C)/C; CCC(C)=C1OC(=O)[CH]( C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O )c3ncccc3O)[CH](C)OC1=O	Pyridomycin
32896	PYX ZINC000033432453	0	C11 H17 N3 O3 S2	InChI=1S/C11H17N3O3S2/c1- 6-10(15)8(2-12)7(3-14-6)4 -18-19-5-9(13)11(16)17/h3 ,9,15H,2,4-5,12-13H2,1H3, (H,16,17)/t9-/m0/s1; GNMYVMXAEUCEOO-VIFPVBQESA-N	Cc1c(c(c(cn1)CSSCC(C(=O)O)N)CN)O; O=C(O) C(N)CSSCc1cnc(c(O)c1CN)C; Cc1c(c(c(cn1)C SSC[C@@H](C(=O)O)N)CN)O; Cc1ncc(CSSC[C@H ](N)C(O)=O)c(CN)c1O; Cc1ncc(CSSC[CH](N)C (O)=O)c(CN)c1O	S-[S-THIOPYRIDOXAMINYL]CYSTEINE
32897	PYY ZINC000058638770	0	C11 H15 O7 P	InChI=1S/C11H15O7P/c12-9- 8(6-17-19(14,15)16)18-11( 10(9)13)7-4-2-1-3-5-7/h1- 5,8-13H,6H2,(H2,14,15,16) /t8-,9-,10-,11+/m1/s1; UQFRVRKERMOLHL-DBIOUOCHSA-N	c1ccc(cc1)C2C(C(C(O2)COP(=O)(O)O)O)O; O= P(OCC2OC(c1ccccc1)C(O)C2O)(O)O; c1ccc(cc 1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O )O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O) (O)=O)c2ccccc2; O[C@H]1[C@@H](O)[C@@H](O [C@@H]1CO[P](O)(O)=O)c2ccccc2	D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
32898	PYZ DB02721 ZINC000002046962	33	C3 H3 I N2	InChI=1S/C3H3IN2/c4-3-1-5 -6-2-3/h1-2H,(H,5,6); LLNQWPTUJJYTTE-UHFFFAOYSA-N	Ic1cnnc1; c1c(cn[nH]1)I; Ic1c[nH]nc1	4-IODOPYRAZOLE
32899	PZ0	1	C22 H22 Cl N O2	InChI=1S/C22H22ClNO2/c1-2 4-14-17-7-10-21(11-8-17)2 5-16-19-13-20(23)9-12-22( 19)26-15-18-5-3-2-4-6-18/ h2-13,24H,14-16H2,1H3; KKMPHNRWOFIHIE-UHFFFAOYSA-N	CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1; C NCc1ccc(cc1)OCc2cc(ccc2OCc3ccccc3)Cl	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine
32900	PZ1	2	C34 H41 N3 O6	InChI=1S/C34H41N3O6/c1-40 -33-9-3-2-7-27(33)24-41-1 9-6-20-42-30-14-11-28(12- 15-30)37-29(22-35-23-34(3 7)39)25-43-31-13-10-26-8- 4-16-36(17-5-18-38)32(26) 21-31/h2-4,7-16,21,29,32, 35,38H,5-6,17-20,22-25H2, 1H3/t29-,32?/m1/s1; BSWXEYZBVSQHOV-UYEDPJPISA-N	COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3= O)COC4=CC5C(=CC=CN5CCCO)C=C4; COc1ccccc1 COCCCOc2ccc(cc2)N3C(CNCC3=O)COC4=CC5C(=C C=CN5CCCO)C=C4; O=C5N(c2ccc(OCCCOCc1cccc c1OC)cc2)C(COC=4C=CC3=CC=CN(CCCO)C3C=4)C NC5; COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CN CC3=O)COC4=C[CH]5N(CCCO)C=CC=C5C=C4; COc 1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)C OC4=C[C@H]5N(CCCO)C=CC=C5C=C4	(6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE
32901	PZ2 CHEMBL459170 DB08444 ZINC000040864726	1	C20 H14 Br N5 O	InChI=1S/C20H14BrN5O/c1-1 2-6-14(11-22)8-15(7-12)27 -19-3-2-13(9-17(19)21)10- 18-16-4-5-23-25-20(16)26- 24-18/h2-9H,10H2,1H3,(H,2 4,25,26); YYGZQXRLQMFHDH-UHFFFAOYSA-N	Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH] n3)C#N; N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nncc c23)cc(c4)C; Cc1cc(Oc2ccc(Cc3n[nH]c4nncc c34)cc2Br)cc(c1)C#N	3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
32902	PZ3 CHEMBL1738867 ZINC000095548737	1	C41 H39 N5 O7 S	InChI=1S/C41H39N5O7S/c1-4 4-28-42-23-34(44)26-45-25 -33(20-29-8-11-36(12-9-29 )53-41(48)43-22-30-6-4-3- 5-7-30)46(54(49,50)38-16- 13-35(51-2)14-17-38)24-32 -21-31(10-18-39(32)45)40- 19-15-37(27-47)52-40/h3-1 9,21,23,27-28,33H,20,22,2 4-26H2,1-2H3,(H,43,48)/t3 3-/m1/s1; GAZNDTRYZUUOKB-MGBGTMOVSA-N	COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C @H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6 C)c7oc(C=O)cc7; COc1ccc(cc1)[S](=O)(=O)N 2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5cccc c5)cc4)Cc6cncn6C)c7oc(C=O)cc7; O=Cc7oc(c 1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3cc c(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6) cc7; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o 4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O C(=O)NCc7ccccc7; Cn1cncc1CN2C[C@H]([N@@] (Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc (cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7	4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
32903	PZ4	2	C11 H9 F N6	InChI=1S/C11H9FN6/c1-13-1 1-8(12)4-16-10(18-11)7-3- 15-9-6(7)2-14-5-17-9/h2-5 H,1H3,(H,13,16,18)(H,14,1 5,17); VCAWVIOIVGOEIB-UHFFFAOYSA-N	CNc1nc(ncc1F)c2c[nH]c3ncncc23; CNc1c(cnc (n1)c2c[nH]c3c2cncn3)F; CNc3nc(c2cnc1c2c ncn1)ncc3F	5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
32904	PZ5 ZINC000263621177	1	C26 H26 N3	InChI=1S/C26H25N3/c1-2-3- 4-5-9-16-29-25-18-21(28)1 3-15-23(25)22-14-12-20(27 )17-24(22)26(29)19-10-7-6 -8-11-19/h1,6-8,10-15,17- 18,28H,3-5,9,16,27H2/p+1; WJXZOVZRCNSPKF-UHFFFAOYSA-O	Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4cccc c4)c2c1; C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3 c1c4ccccc4)N)N	5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
32905	PZ6	1	C20 H18 Cl N3 O2	InChI=1S/C20H18ClN3O2/c21 -14-5-6-18-16(9-14)20(12- 22,7-8-26-18)19(25)24-17- 11-23-10-13-3-1-2-4-15(13 )17/h1-6,9-11H,7-8,12,22H 2,(H,24,25)/t20-/m1/s1; ILSGMAUMNXSNQB-HXUWFJFHSA-N	c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)C l)CN; Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc 2ccccc21; c1ccc2c(c1)cncc2NC(=O)[C@]3(CC Oc4c3cc(cc4)Cl)CN; NC[C]1(CCOc2ccc(Cl)cc 12)C(=O)Nc3cncc4ccccc34; NC[C@@]1(CCOc2c cc(Cl)cc12)C(=O)Nc3cncc4ccccc34	(4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
32906	PZ7	2	C28 H36 F3 N8 O14 P2	InChI=1S/C28H35F3N8O14P2/ c1-14(36(2)27(44)33-11-28 (29,30)31)15-3-6-37(7-4-1 5)25-21(42)19(40)16(51-25 )9-49-54(45,46)53-55(47,4 8)50-10-17-20(41)22(43)26 (52-17)39-13-34-18-23-32- 5-8-38(23)12-35-24(18)39/ h3-8,12-14,16-17,19-22,25 -26,40-43H,9-11H2,1-2H3,( H2-,33,44,45,46,47,48)/p+ 1/t14-,16+,17+,19+,20+,21 +,22+,25+,26+/m0/s1; HWZJNOWKRSQFHS-SCQTVLMASA-O	C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[ CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3 O[CH]([CH](O)[CH]3O)n4cnc5c6nccn6cnc45)[ CH](O)[CH]2O; C[C@@H](c1cc[n+](cc1)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O) (O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5 c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F ; C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc 1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c6n ccn6cnc45)[C@@H](O)[C@H]2O; CC(c1cc[n+]( cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C( C(C(O3)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C( =O)NCC(F)(F)F; FC(F)(F)CNC(=O)N(C)C(C)c1 cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2O C(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O	[[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
32907	PZ8 CHEMBL4645532 ZINC000019949328	1	C13 H12 Cl N O2	InChI=1S/C13H12ClNO2/c1-8 -6-12(13(16)17)9(2)15(8)1 1-5-3-4-10(14)7-11/h3-7H, 1-2H3,(H,16,17); SNPBYQCWMKALIT-UHFFFAOYSA-N	Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2; Cc1cc(c (n1c2cccc(c2)Cl)C)C(=O)O	1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
32908	PZA CHEMBL614 DB00339 ZINC000000002005	12	C5 H5 N3 O	InChI=1S/C5H5N3O/c6-5(9)4 -3-7-1-2-8-4/h1-3H,(H2,6, 9); IPEHBUMCGVEMRF-UHFFFAOYSA-N	c1cnc(cn1)C(=O)N; O=C(N)c1nccnc1; NC(=O) c1cnccn1	PYRAZINE-2-CARBOXAMIDE; Pyrazinamide
32909	PZB ZINC000004693272	1	C15 H12 N2 O3	InChI=1S/C15H12N2O3/c18-1 0-6-7-12(13(19)8-10)15-14 (9-16-17-15)20-11-4-2-1-3 -5-11/h1-9,18-19H,(H,16,1 7); WUNNLMRNOJZGQB-UHFFFAOYSA-N	Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3; Oc3cc (O)c(c2nncc2Oc1ccccc1)cc3; c1ccc(cc1)Oc2 c[nH]nc2c3ccc(cc3O)O	4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
32910	PZC	2	C27 H50 N6 O11	InChI=1S/C27H50N6O11/c1-1 3(35)32-16-5-4-14(11-31-8 -9-34)42-25(16)43-21-15(2 9)10-17(33-24(39)18(36)6- 7-28)22(19(21)37)44-26-20 (38)23(30-3)27(2,40)12-41 -26/h4,15-23,25-26,30-31, 34,36-38,40H,5-12,28-29H2 ,1-3H3,(H,32,35)(H,33,39) /t15-,16+,17+,18-,19-,20+ ,21+,22-,23+,25+,26+,27-/ m0/s1; PALSFHNAOHBRHX-ARRQPEMVSA-N	CC(=O)NC1CC=C(OC1OC2C(CC(C(C2O)OC3C(C(C( CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO; CN[ CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O) [CH](O[CH]3OC(=CC[CH]3NC(C)=O)CNCCO)[CH] (N)C[CH]2NC(=O)[CH](O)CCN; CNC1C(COC(C1O )OC3C(O)C(OC2C(CC=C(CNCCO)O2)NC(C)=O)C(N )CC3NC(=O)C(CCN)O)(C)O; CC(=O)N[C@@H]1CC =C(O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([ C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C )O)NC)O)NC(=O)[C@H](CCN)O)N)CNCCO; CN[C@ @H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[ C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O )CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CC N	(2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide; acetylated-plazomicin
32911	PZD ZINC000058638836	0	C24 H22 N2 O3	InChI=1S/C24H22N2O3/c1-28 -22-11-20-21(12-23(22)29- 2)25-13-19-10-18(14-26(19 )24(20)27)17-8-7-15-5-3-4 -6-16(15)9-17/h3-9,11-12, 14,19,25H,10,13H2,1-2H3/t 19-/m0/s1; QCHVNYAXOGUSSL-IBGZPJMESA-N	O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccc cc3cc4)C5; COc1cc2c(cc1OC)NCC3CC(=CN3C2= O)c4ccc5ccccc5c4; COc1cc2NC[CH]3CC(=CN3C (=O)c2cc1OC)c4ccc5ccccc5c4; COc1cc2NC[C@ @H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4; COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4cc c5ccccc5c4	(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
32912	PZE CHEMBL1412 DB00592 ZINC000005850277	3	C4 H10 N2	InChI=1S/C4H10N2/c1-2-6-4 -3-5-1/h5-6H,1-4H2; GLUUGHFHXGJENI-UHFFFAOYSA-N	C1CNCCN1; N1CCNCC1	piperazine
32913	PZF CHEMBL237786 DB08445 ZINC000028823849	2	C20 H18 F3 N5 O	InChI=1S/C20H18F3N5O/c1-2 9-20-3-2-11(7-25-20)18-6- 19(27-10-26-18)28-8-13(17 (24)9-28)12-4-15(22)16(23 )5-14(12)21/h2-7,10,13,17 H,8-9,24H2,1H3/t13-,17+/m 1/s1; IFKWHPAWYJARQJ-DYVFJYSZSA-N	COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3 )N)c4cc(c(cc4F)F)F; COc1ccc(cn1)c2cc(ncn 2)N3CC(C(C3)N)c4cc(c(cc4F)F)F; COc1ccc(c n1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F) c(F)cc4F; Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2c cc(OC)nc2)c3)CC4N; COc1ccc(cn1)c2cc(ncn2 )N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F	(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
32914	PZG ZINC000584905660	0	C14 H18 N7 O7 P	InChI=1S/C14H18N7O7P/c1-5 -7(2-17-20-5)29(25,26)27- 3-6-9(22)10(23)13(28-6)21 -4-16-8-11(21)18-14(15)19 -12(8)24/h2,4,6,9-10,13,2 2-23H,3H2,1H3,(H,17,20)(H ,25,26)(H3,15,18,19,24)/t 6-,9-,10-,13-/m1/s1; KSGRBDIXLOOOHG-ZRFIDHNTSA-N	Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c (c[nH]n1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1n[nH ]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4C(=O)NC(=Nc34)N; Cc1c(c[nH]n1)P(= O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O) O	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid
32915	PZH CHEMBL138621 ZINC000000404752	4	C7 H8 Br N	InChI=1S/C7H8BrN/c8-7-3-1 -6(5-9)2-4-7/h1-4H,5,9H2; XRNVSPDQTPVECU-UHFFFAOYSA-N	Brc1ccc(cc1)CN; NCc1ccc(Br)cc1; c1cc(ccc 1CN)Br	1-(4-BROMOPHENYL)METHANAMINE; 4-BROMOBENZYLAMINE
32916	PZI CHEMBL36715 DB09210 ZINC000003812874	17	C6 H10 N2 O2	InChI=1S/C6H10N2O2/c7-5(9 )4-8-3-1-2-6(8)10/h1-4H2, (H2,7,9); GMZVRMREEHBGGF-UHFFFAOYSA-N	C1CC(=O)N(C1)CC(=O)N; NC(=O)CN1CCCC1=O	2-(2-oxopyrrolidin-1-yl)acetamide
32917	PZJ CHEMBL4533934 ZINC000032743327	7	C14 H19 Cl N2 O3 S	InChI=1S/C14H19ClN2O3S/c1 5-11-3-1-2-4-12(11)16-5-7 -17(8-6-16)13-9-21(19,20) 10-14(13)18/h1-4,13-14,18 H,5-10H2/t13-,14-/m0/s1; CRYVRLLTCKZRFB-KBPBESRZSA-N	C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O ; O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3cc ccc3Cl; c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O )CC3O)Cl; c1ccc(c(c1)N2CCN(CC2)[C@H]3CS( =O)(=O)C[C@@H]3O)Cl; O[C@H]1C[S](=O)(=O) C[C@@H]1N2CCN(CC2)c3ccccc3Cl	(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
32918	PZK	1	C15 H11 F N6	InChI=1S/C15H11FN6/c16-12 -3-1-2-10(4-12)7-22-8-11( 6-21-22)14-13(5-17)15(18) 20-9-19-14/h1-4,6,8-9H,7H 2,(H2,18,19,20); VYNWCICHANBKCE-UHFFFAOYSA-N	c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N; Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
32919	PZL CHEMBL456649 DB08446 ZINC000033360191	1	C19 H10 Br Cl F N5 O	InChI=1S/C19H10BrClFN5O/c 20-15-2-1-11(7-16-14-3-4- 24-26-19(14)27-25-16)17(2 2)18(15)28-13-6-10(9-23)5 -12(21)8-13/h1-6,8H,7H2,( H,25,26,27); OHQMEDBYNUAVNE-UHFFFAOYSA-N	Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl )cc(c4)C#N; N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3n nc2nnccc23)cc(Cl)c4; c1cc(c(c(c1Cc2c3ccn nc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br	3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
32920	PZM CHEMBL12720 ZINC000000157596	4	C8 H11 N O	InChI=1S/C8H11NO/c1-10-8- 4-2-7(6-9)3-5-8/h2-5H,6,9 H2,1H3; IDPURXSQCKYKIJ-UHFFFAOYSA-N	COc1ccc(cc1)CN; O(c1ccc(cc1)CN)C; COc1cc c(CN)cc1	1-(4-METHOXYPHENYL)METHANAMINE; P-METHOXYBENZYLAMINE
32921	PZN	4	C28 H44 N7 O6	InChI=1S/C28H45N7O6/c1-8- 10-11-12-13-34(7)16-22(36 )19(14-24(37)38)30-26(39) 21(9-2)35-17-23(28(4,5)6) 31-25(27(35)40)29-15-20-1 8(3)32-41-33-20/h17,19,21 H,8-16H2,1-7H3,(H,29,31)( H,30,39)(H,37,38)/p-1/t19 -,21-/m0/s1; XIMITGPWYYFUQF-FPOVZHCZSA-M	CCCCCCN(C)CC(=O)C(CC(=O)[O-])NC(=O)C(CC) N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C; CC CCCCN(C)CC(=O)[CH](CC([O-])=O)NC(=O)[CH] (CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C; [O-]C(=O)CC(C(=O)CN(CCCCCC)C)NC(=O)C(N1C (=O)C(=NC(=C1)C(C)(C)C)NCc2nonc2C)CC; CC CCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@ H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C ; CCCCCC[N@](C)CC(=O)[C@H](CC(=O)[O-])NC (=O)[C@H](CC)N1C=C(N=C(C1=O)NCc2c(non2)C )C(C)(C)C	3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION
32922	PZO CHEMBL15967 DB02757 ZINC000000895257	13	C3 H4 N2	InChI=1S/C3H4N2/c1-2-4-5- 3-1/h1-3H,(H,4,5); WTKZEGDFNFYCGP-UHFFFAOYSA-N	n1cccn1; [nH]1cccn1; c1c[nH]nc1	PYRAZOLE
32923	PZP	1	C8 H11 N2 O5 P	InChI=1S/C8H11N2O5P/c1-5- 8(11)7(2-9)6(3-10-5)4-15- 16(12,13)14/h2-3,9,11H,4H 2,1H3,(H2,12,13,14)/b9-2+; CLOXDHRIVOURLQ-XNWCZRBMSA-N	Cc1c(c(c(cn1)COP(=O)(O)O)C=N)O; O=P(O)(O )OCc1cnc(c(O)c1C=[N@H])C; Cc1ncc(CO[P](O )(O)=O)c(C=N)c1O; [H]/N=C/c1c(cnc(c1O)C) COP(=O)(O)O	[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate; pyridoximine-5'-phosphate
32924	PZQ CHEMBL1235551 DB11749 ZINC000000000655	1	C19 H24 N2 O2	InChI=1S/C19H24N2O2/c22-1 8-13-20(19(23)15-7-2-1-3- 8-15)12-17-16-9-5-4-6-14( 16)10-11-21(17)18/h4-6,9, 15,17H,1-3,7-8,10-13H2/t1 7-/m0/s1; FSVJFNAIGNNGKK-KRWDZBQOSA-N	O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCC C4; O=C1CN(C[CH]2N1CCc3ccccc23)C(=O)C4CC CCC4; c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O )C4CCCCC4; c1ccc2c(c1)CCN3C2CN(CC3=O)C(= O)C4CCCCC4; O=C4N2CCc1c(cccc1)C2CN(C(=O) C3CCCCC3)C4	PRAZIQUANTEL
32925	PZR ZINC000058041726	0	C6 H5 N3	InChI=1S/C6H5N3/c1-2-7-3- 5-4-8-9-6(1)5/h1-4H,(H,8, 9); WCXFPLXZZSWROM-UHFFFAOYSA-N	[nH]1ncc2cnccc12; n1ccc2c(c1)cnn2; c1cnc c2c1[nH]nc2	1H-pyrazolo[4,3-c]pyridine
32926	PZS ZINC000584905664	1	C22 H25 N O6	InChI=1S/C22H25NO6/c1-4-5 -6-10-13-16-14(2)17(24)21 (29-16)19(26)22(28-3,23-2 0(21)27)18(25)15-11-8-7-9 -12-15/h7-13,19,26H,4-6H2 ,1-3H3,(H,23,27)/b13-10+/ t19-,21-,22-/m1/s1; WDHGEYIVJHPIOB-HVQJOPHCSA-N	CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC 2=O)(OC)C(=O)c3ccccc3; CCCC/C=C/C1=C(C(= O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3cc ccc3)OC)O)C; CCCC\C=C\C1=C(C)C(=O)[C@@]2 (O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc 3; CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(= O)c3ccccc3)OC)O)C	(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
32927	PZU	0	C6 H12 O4	InChI=1S/C6H12O4/c1-3-4(7 )2-5(8)6(9)10-3/h3-9H,2H2 ,1H3/t3-,4+,5-,6+/m1/s1; KYPWIZMAJMNPMJ-MOJAZDJTSA-N	CC1C(CC(C(O1)O)O)O; C[C@H]1O[C@H](O)[C@H ](O)C[C@@H]1O; C[CH]1O[CH](O)[CH](O)C[CH ]1O; OC1C(OC(O)C(O)C1)C; C[C@@H]1[C@H](C [C@H]([C@H](O1)O)O)O	alpha-D-Paratopyranose; alpha-D-Paratose; 3,6-dideoxy-alpha-D-ribo-hexopyranose; 3,6-dideoxy-alpha-D-glucopyranose; 3,6-dideoxy-alpha-D-allopyranose; 3-deoxy-alpha-D-quinovopyranose; D-Paratose; Paratose
32928	PZV CHEMBL4470644 ZINC000058290514	8	C16 H15 F N2 O3 S	InChI=1S/C16H15FN2O3S/c1- 18-23(21,22)12-6-7-15-11( 10-12)8-9-19(15)16(20)13- 4-2-3-5-14(13)17/h2-7,10, 18H,8-9H2,1H3; MLAUXXOCJYXBIG-UHFFFAOYSA-N	c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c 23; CN[S](=O)(=O)c1ccc2N(CCc2c1)C(=O)c3c cccc3F; CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c 3ccccc3F	1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
32929	PZW CHEMBL3356470 ZINC000098209327	2	C15 H19 N5 O2	InChI=1S/C15H19N5O2/c1-8- 3-13-12(4-11(8)17-10-5-16 -6-10)20-9(2)15(21)19-18- 14(20)7-22-13/h3-4,9-10,1 6-17H,5-7H2,1-2H3,(H,19,2 1)/t9-/m1/s1; YWULJUISHNTGOC-SECBINFHSA-N	C[CH]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc2 3; Cc1cc2c(cc1NC3CNC3)N4C(C(=O)NN=C4CO2) C; Cc1cc2c(cc1NC3CNC3)N4[C@@H](C(=O)NN=C 4CO2)C; C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC 4CNC4)cc23; O=C4NN=C1N(c3c(OC1)cc(c(NC2C NC2)c3)C)C4C	(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
32930	PZX ZINC000048764436	1	C11 H11 N3 O2	InChI=1S/C11H11N3O2/c1-8- 5-10(14-13-8)11(15)16-7-9 -3-2-4-12-6-9/h2-6H,7H2,1 H3,(H,13,14); VPQUTEUTVVBFOS-UHFFFAOYSA-N	Cc1cc(n[nH]1)C(=O)OCc2cccnc2; Cc1[nH]nc( c1)C(=O)OCc2cccnc2; O=C(OCc1cccnc1)c2nnc (c2)C	pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
32931	PZY CHEMBL4576854	3	C30 H37 N3 O4 S2	InChI=1S/C30H37N3O4S2/c1- 30(2,3)25-11-9-24(10-12-2 5)22-32-16-18-33(19-17-32 )39(36,37)31-28-14-13-26( 21-27(28)29(34)35)38-20-1 5-23-7-5-4-6-8-23/h4-14,2 1,31H,15-20,22H2,1-3H3,(H ,34,35); WIWNZUYJVZDDEH-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc 3ccc(cc3C(=O)O)SCCc4ccccc4; CC(C)(C)c1cc c(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4cccc c4)cc3C(O)=O)cc1; N(c1ccc(cc1C(O)=O)SCCc 2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4) (=O)=O	2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
32932	PZZ DB08447 ZINC000016052442	3	C14 H20 N2 O	InChI=1S/C14H20N2O/c1-16( 2)10-12-9-15-14-11(6-4-8- 17)5-3-7-13(12)14/h3,5,7, 9,15,17H,4,6,8,10H2,1-2H3; KKQDXWHOFSMCSA-UHFFFAOYSA-N	CN(C)Cc1c[nH]c2c1cccc2CCCO; CN(C)Cc1c[nH ]c2c(CCCO)cccc12; OCCCc1cccc2c1ncc2CN(C) C	3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
32933	Q00 ZINC000098209328	0	C19 H24 N2 O2	InChI=1S/C19H24N2O2/c20-1 7(13-15-7-3-1-4-8-15)11-1 2-21-18(19(22)23)14-16-9- 5-2-6-10-16/h1-10,17-18,2 1H,11-14,20H2,(H,22,23)/t 17-,18+/m1/s1; SVTKCQQHQNLSOX-MSOLQXFVSA-N	c1ccc(cc1)CC(CCNC(Cc2ccccc2)C(=O)O)N; N[ CH](CCN[CH](Cc1ccccc1)C(O)=O)Cc2ccccc2; c1ccc(cc1)C[C@@H](CCN[C@@H](Cc2ccccc2)C( =O)O)N; N[C@H](CCN[C@@H](Cc1ccccc1)C(O)= O)Cc2ccccc2; O=C(O)C(NCCC(N)Cc1ccccc1)Cc 2ccccc2	N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine
32934	Q01 CHEMBL4525910	6	C30 H36 N4 O5 S2	InChI=1S/C30H36N4O5S2/c1- 30(2,3)22-9-11-24(12-10-2 2)33-16-18-34(19-17-33)41 (38,39)32-27-14-13-25(21- 26(27)29(36)37)40-20-15-2 8(35)31-23-7-5-4-6-8-23/h 4-14,21,32H,15-20H2,1-3H3 ,(H,31,35)(H,36,37); STJXGZZMVAELRV-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3 ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4; CC(C)(C )c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(S CCC(=O)Nc4ccccc4)cc3C(O)=O; c1(ccccc1)NC (CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc( C(C)(C)C)cc2)CC3)cc4)=O	2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
32935	Q02 ZINC000001643275	2	C7 H10 N O3 P	InChI=1S/C7H10NO3P/c8-7(1 2(9,10)11)6-4-2-1-3-5-6/h 1-5,7H,8H2,(H2,9,10,11)/t 7-/m1/s1; ZKFNOUUKULVDOB-SSDOTTSWSA-N	N[CH](c1ccccc1)[P](O)(O)=O; N[C@@H](c1cc ccc1)[P](O)(O)=O; O=P(O)(O)C(N)c1ccccc1; c1ccc(cc1)C(N)P(=O)(O)O; c1ccc(cc1)[C@H ](N)P(=O)(O)O	[(R)-amino(phenyl)methyl]phosphonic acid
32936	Q03 CHEMBL1673067	1	C7 H16 N O3 P	InChI=1S/C7H16NO3P/c8-7(1 2(9,10)11)6-4-2-1-3-5-6/h 6-7H,1-5,8H2,(H2,9,10,11) /t7-/m1/s1; OOGDWWCJEPHBDQ-SSDOTTSWSA-N	C1CCC(CC1)[C@H](N)P(=O)(O)O; C1CCC(CC1)C (N)P(=O)(O)O; N[CH](C1CCCCC1)[P](O)(O)=O ; O=P(O)(O)C(N)C1CCCCC1; N[C@@H](C1CCCCC 1)[P](O)(O)=O	[(R)-amino(cyclohexyl)methyl]phosphonic acid
32937	Q04	1	C8 H18 N O3 P	InChI=1S/C8H18NO3P/c9-8(1 3(10,11)12)6-7-4-2-1-3-5- 7/h7-8H,1-6,9H2,(H2,10,11 ,12)/t8-/m1/s1; VWVYLBIQWASACG-MRVPVSSYSA-N	C1CCC(CC1)C[C@H](N)P(=O)(O)O; C1CCC(CC1) CC(N)P(=O)(O)O; N[CH](CC1CCCCC1)[P](O)(O )=O; O=P(O)(O)C(N)CC1CCCCC1; N[C@@H](CC1 CCCCC1)[P](O)(O)=O	[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid
32938	Q05 CHEMBL2414435 ZINC000095921104	3	C22 H24 F N3 O	InChI=1S/C22H24FN3O/c1-16 -10-20(26-22(24)11-16)15- 27-21-7-3-5-18(13-21)14-2 5-9-8-17-4-2-6-19(23)12-1 7/h2-7,10-13,25H,8-9,14-1 5H2,1H3,(H2,24,26); DDZKIKXHCIUETL-UHFFFAOYSA-N	Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc 3; Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c 2)c1; Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cc cc(c3)F	6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
32939	Q06 ZINC000035882179	1	C8 H18 N O3 P	InChI=1S/C8H18NO3P/c9-8(1 3(10,11)12)6-5-7-3-1-2-4- 7/h7-8H,1-6,9H2,(H2,10,11 ,12)/t8-/m1/s1; ZLDKOVICXZHRSD-MRVPVSSYSA-N	N[CH](CCC1CCCC1)[P](O)(O)=O; N[C@@H](CCC 1CCCC1)[P](O)(O)=O; C1CCC(C1)CCC(N)P(=O) (O)O; O=P(O)(O)C(N)CCC1CCCC1; C1CCC(C1)C C[C@H](N)P(=O)(O)O	[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid
32940	Q07	2	C6 H16 N O3 P	InChI=1S/C6H16NO3P/c1-3-4 -5(2)6(7)11(8,9)10/h5-6H, 3-4,7H2,1-2H3,(H2,8,9,10) /t5-,6+/m0/s1; AMCULSZUZIHVRH-NTSWFWBYSA-N	CCC[C@H](C)[C@H](N)[P](O)(O)=O; CCC[CH]( C)[CH](N)[P](O)(O)=O; O=P(O)(O)C(N)C(CCC )C; CCCC(C)C(N)P(=O)(O)O; CCC[C@H](C)[C@ H](N)P(=O)(O)O	[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid
32941	Q08 ZINC000035962600	2	C8 H20 N O3 P	InChI=1S/C8H20NO3P/c1-3-5 -7(6-4-2)8(9)13(10,11)12/ h7-8H,3-6,9H2,1-2H3,(H2,1 0,11,12)/t8-/m1/s1; PERCJHHIZBJKQX-MRVPVSSYSA-N	CCCC(CCC)[C@H](N)P(=O)(O)O; CCCC(CCC)[C@ H](N)[P](O)(O)=O; CCCC(CCC)[CH](N)[P](O) (O)=O; O=P(O)(O)C(N)C(CCC)CCC; CCCC(CCC) C(N)P(=O)(O)O	[(1R)-1-amino-2-propylpentyl]phosphonic acid
32942	Q09 ZINC000003044946	2	C27 H33 N3 O2	InChI=1S/C27H33N3O2/c1-3- 32-22-14-12-21(13-15-22)2 6-19-24(23-10-4-5-11-25(2 3)29-26)27(31)28-16-8-18- 30-17-7-6-9-20(30)2/h4-5, 10-15,19-20H,3,6-9,16-18H 2,1-2H3,(H,28,31)/t20-/m1 /s1; CJAGKBRBMHETMY-HXUWFJFHSA-N	CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C) c4ccccc4n2; CCOc1ccc(cc1)c2cc(c3ccccc3n2 )C(=O)NCCCN4CCCCC4C; CCOc1ccc(cc1)c2cc(c 3ccccc3n2)C(=O)NCCCN4CCCC[C@H]4C; CCOc1c cc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccc cc4n2	2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide
32943	Q0A CHEMBL4440719	8	C26 H28 F N3 O4 S2	InChI=1S/C26H28FN3O4S2/c2 7-22-8-6-21(7-9-22)19-29- 13-15-30(16-14-29)36(33,3 4)28-25-11-10-23(18-24(25 )26(31)32)35-17-12-20-4-2 -1-3-5-20/h1-11,18,28H,12 -17,19H2,(H,31,32); WLQPDKMUGJLFLQ-UHFFFAOYSA-N	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N 3CCN(CC3)Cc4ccc(F)cc4; c1ccc(cc1)CCSc2cc c(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc (cc4)F; c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)C C2)=O)ccc(SCCc3ccccc3)c4)C(O)=O	2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
32944	Q0B ZINC000002195776	1	C22 H22 Cl N5 O2	InChI=1S/C22H22ClN5O2/c1- 2-30-13-7-12-25-22(29)18- 19-21(27-16-10-5-4-9-15(1 6)26-19)28(20(18)24)17-11 -6-3-8-14(17)23/h3-6,8-11 H,2,7,12-13,24H2,1H3,(H,2 5,29); JFHMDUNXLJNQOU-UHFFFAOYSA-N	Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCC COCC)N; CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n( c1N)c4ccccc4Cl; CCOCCCNC(=O)c1c(N)n(c2cc ccc2Cl)c3nc4ccccc4nc13	2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
32945	Q0C	2	C18 H17 Cl N4 O	InChI=1S/C18H17ClN4O/c1-1 2-17(14-8-10-20-11-9-14)2 2-23-18(12)21-16(24)7-4-1 3-2-5-15(19)6-3-13/h2-3,5 -6,8-11H,4,7H2,1H3,(H2,21 ,22,23,24); YPBDFUFBFVQJPF-UHFFFAOYSA-N	Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc 3; Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2 )c1C; Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc (Cl)cc3	3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
32946	Q0D CHEMBL4457901	4	C25 H21 N O4 S2	InChI=1S/C25H21NO4S2/c27- 25(28)23-17-21(31-15-14-1 8-6-2-1-3-7-18)11-13-24(2 3)26-32(29,30)22-12-10-19 -8-4-5-9-20(19)16-22/h1-1 3,16-17,26H,14-15H2,(H,27 ,28); NSEKHDVVZNMXDE-UHFFFAOYSA-N	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c 3ccc4ccccc4c3; c1ccc(cc1)CCSc2ccc(c(c2)C (=O)O)NS(=O)(=O)c3ccc4ccccc4c3; c1(cc(cc c1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C (O)=O	2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
32947	Q0E	1	C14 H11 N7	InChI=1S/C14H11N7/c15-4-1 2-13(18-9-19-14(12)16)11- 6-20-21(8-11)7-10-2-1-3-1 7-5-10/h1-3,5-6,8-9H,7H2, (H2,16,18,19); CXHWYZDXLJBAJA-UHFFFAOYSA-N	c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N; Nc 1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
32948	Q0F	1	C33 H43 Cl N2 O9	InChI=1S/C33H43ClN2O9/c1- 8-9-13-28(38)44-26-17-27( 37)36(5)22-15-21(16-23(41 -6)29(22)34)14-19(2)11-10 -12-25(42-7)33(40)18-24(4 3-31(39)35-33)20(3)30-32( 26,4)45-30/h8,10-12,15-16 ,20,24-26,30,40H,1,9,13-1 4,17-18H2,2-7H3,(H,35,39) /b12-10+,19-11+/t20-,24-, 25-,26+,30+,32+,33+/m1/s1; LEFRLETVDBIZOP-JPOUEXQWSA-N	C[C@@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3 cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@ H]1O4)C)OC(=O)CCC=C)C)\C)OC)(NC(=O)O2)O; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C) C(=O)C[CH](OC(=O)CCC=C)[C]3(C)O[CH]3[CH] (C)[CH]4C[C]1(O)NC(=O)O4; CC1C2CC(C(C=CC =C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4) C)OC(=O)CCC=C)C)C)OC)(NC(=O)O2)O; CO[C@@ H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C( =O)C[C@H](OC(=O)CCC=C)[C@]3(C)O[C@H]3[C@ H](C)[C@H]4C[C@@]1(O)NC(=O)O4	[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate
32949	Q0G CHEMBL4475729	3	C25 H27 N3 O4 S2	InChI=1S/C25H27N3O4S2/c29 -25(30)23-19-22(33-18-13- 20-7-3-1-4-8-20)11-12-24( 23)26-34(31,32)28-16-14-2 7(15-17-28)21-9-5-2-6-10- 21/h1-12,19,26H,13-18H2,( H,29,30); DTSFWGSGVLNQNG-UHFFFAOYSA-N	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O )N3CCN(CC3)c4ccccc4; C2CN(c1ccccc1)CCN2S (=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O; OC (=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3C CN(CC3)c4ccccc4	5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
32950	Q0H	1	C15 H10 F2 N6	InChI=1S/C15H10F2N6/c16-1 2-2-1-9(3-13(12)17)6-23-7 -10(5-22-23)14-11(4-18)15 (19)21-8-20-14/h1-3,5,7-8 H,6H2,(H2,19,20,21); XIBXZPKIDAMNCF-UHFFFAOYSA-N	c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F ; Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
32951	Q0I	5	C22 H19 Cl N2 O3	InChI=1S/C22H19ClN2O3/c1- 2-21(26)25(19-13-24-12-14 -5-3-4-6-16(14)19)22(27)1 7-9-10-28-20-8-7-15(23)11 -18(17)20/h3-8,11-13,17H, 2,9-10H2,1H3/t17-/m1/s1; ODIAOSOAUUATBH-QGZVFWFLSA-N	CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc 4c3cc(cc4)Cl; CCC(=O)N(C(=O)[CH]1CCOc2cc c(Cl)cc12)c3cncc4ccccc34; CCC(=O)N(c1cnc c2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21; CCC(= O)N(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4) Cl; CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc1 2)c3cncc4ccccc34	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
32952	Q0J CHEMBL487581 ZINC000040423352	1	C19 H14 F N3	InChI=1S/C19H14FN3/c1-13- 2-7-17-18(14-8-10-21-11-9 -14)19(22-23(17)12-13)15- 3-5-16(20)6-4-15/h2-12H,1 H3; DLJKUEGEDDMTMQ-UHFFFAOYSA-N	Cc1ccc2n(c1)nc(c3ccc(F)cc3)c2c4ccncc4; c 1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F; Cc 1ccc2c(c(nn2c1)c3ccc(cc3)F)c4ccncc4	2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
32953	Q0K CHEMBL3318496 ZINC000222800223	4	C13 H12 N4 O	InChI=1S/C13H12N4O/c1-7-2 -4-8(5-3-7)9-6-15-11-10(9 )12(18)17-13(14)16-11/h2- 6H,1H3,(H4,14,15,16,17,18 ); ZVGJANRRWBZTJO-UHFFFAOYSA-N	O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C; Cc1ccc (cc1)c2c[nH]c3N=C(N)NC(=O)c23; Cc1ccc(cc 1)c2c[nH]c3c2C(=O)NC(=N3)N	2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
32954	Q0L	2	C33 H39 Cl N9 O14 P2	InChI=1S/C33H38ClN9O14P2/ c1-16-23(40-41-30(16)39-2 2(44)7-4-17-2-5-19(34)6-3 -17)18-8-10-42(11-9-18)32 -27(47)25(45)20(55-32)12- 53-58(49,50)57-59(51,52)5 4-13-21-26(46)28(48)33(56 -21)43-15-38-24-29(35)36- 14-37-31(24)43/h2-3,5-6,8 -11,14-15,20-21,25-28,32- 33,45-48H,4,7,12-13H2,1H3 ,(H5,35,36,37,39,44,49,50 ,51,52)/p+1/t20-,21-,25-, 26-,27-,28-,32-,33-/m1/s1; ZUCLWQBFOAKJPV-AEGDQXHESA-O	Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+ ](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)( =O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc 7c(N)ncnc67)[C@@H](O)[C@H]4O; Cc1c([nH]n c1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)C4C( C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n 6cnc7c6ncnc7N)O)O)O)O; Cc1c(NC(=O)CCc2cc c(Cl)cc2)n[nH]c1c3cc[n+](cc3)[CH]4O[CH]( CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH] (O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O ; Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[ n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n 3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O; Cc1c([n H]nc1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)[ C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP (=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6 cnc7c6ncnc7N)O)O)O)O	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
32955	Q0M CHEMBL4472649	2	C19 H17 Br Cl N3 O5 S	InChI=1S/C19H17BrClN3O5S/ c1-23-18(27)12-5-10(19(9- 22)3-2-4-19)6-14(16(12)25 )24-30(28,29)15-8-11(20)7 -13(21)17(15)26/h5-8,24-2 6H,2-4H2,1H3,(H,23,27); COYGYHFILXAMSQ-UHFFFAOYSA-N	CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O )Cl)Br)C3(CCC3)C#N; c3(NS(c1cc(cc(c1O)Cl )Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3 )O; CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)c c(Cl)c2O)c1O)C3(CCC3)C#N	3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide
32956	Q0N	1	C14 H17 N7 O	InChI=1S/C14H17N7O/c15-7- 12-13(17-10-18-14(12)16)1 1-8-19-21(9-11)2-1-20-3-5 -22-6-4-20/h8-10H,1-6H2,( H2,16,17,18); DSZOJRUPLFLUKW-UHFFFAOYSA-N	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N; c1c(c n(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
32957	Q0O	1	C19 H14 O3	InChI=1S/C19H14O3/c20-12- 9-13(22-19(21)10-12)11-18 -16-7-3-1-5-14(16)15-6-2- 4-8-17(15)18/h1-8,10-11,1 3,20H,9H2/t13-/m0/s1; ZCHUYZRQWDZXJO-ZDUSSCGKSA-N	c1ccc2c(c1)-c3ccccc3C2=C[C@@H]4CC(=CC(=O )O4)O; OC1=CC(=O)O[CH](C1)C=C2c3ccccc3c4 ccccc24; c1ccc2c(c1)-c3ccccc3C2=CC4CC(=C C(=O)O4)O; OC1=CC(=O)O[C@@H](C1)C=C2c3cc ccc3c4ccccc24; O=C1C=C(O)CC(/C=C2\c3cccc c3c3ccccc23)O1	(6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one
32958	Q0P	1	C18 H20 N3 O8 P	InChI=1S/C18H20N3O8P/c1-1 0-17(23)13(11(7-20-10)9-2 9-30(26,27)28)8-21-15(18( 24)25)6-16(22)12-4-2-3-5- 14(12)19/h2-5,7-8,15,23H, 6,9,19H2,1H3,(H,24,25)(H2 ,26,27,28)/b21-8+/t15-/m0 /s1; PUWQXAONJQUTHM-SJTXTDJHSA-N	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2cc ccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C =N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O; Cc1c( c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2 ccccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c (C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O; C (/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2cc ccc2N)=O)C(O)=O	(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid
32959	Q0Q	1	C16 H14 N6	InChI=1S/C16H14N6/c1-11(1 2-5-3-2-4-6-12)22-9-13(8- 21-22)15-14(7-17)16(18)20 -10-19-15/h2-6,8-11H,1H3, (H2,18,19,20)/t11-/m1/s1; YHDDGKWKOCFLDB-LLVKDONJSA-N	C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C# N; C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc 3; CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N ; C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3cccc c3	4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
32960	Q0R ZINC000004299178	8	C10 H11 F2 N	InChI=1S/C10H11F2N/c11-7- 3-4-9(12)8(6-7)10-2-1-5-1 3-10/h3-4,6,10,13H,1-2,5H 2/t10-/m1/s1; NCXSNNVYILYEBC-SNVBAGLBSA-N	Fc1ccc(F)c(c1)[CH]2CCCN2; c1cc(c(cc1F)C2 CCCN2)F; Fc1ccc(F)c(c1)[C@H]2CCCN2	2-[2,5-bis(fluoranyl)phenyl]pyrrolidine
32961	Q0S CHEMBL4475470	2	C13 H11 Br F5 N O5 S3	InChI=1S/C13H11BrF5NO5S3/ c1-26(22,23)10-5-9(6-11(7 -10)28(15,16,17,18)19)20- 27(24,25)13-4-8(14)2-3-12 (13)21/h2-7,20-21H,1H3; GXKWWSXTDOWSFB-UHFFFAOYSA-N	CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(= O)(=O)c2cc(ccc2O)Br; c1(cc(ccc1O)Br)S(Nc 2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O) =O; C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br )ccc2O)cc(c1)[S](F)(F)(F)(F)F	5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
32962	Q0T	1	C12 H12 N6 O2	InChI=1S/C12H12N6O2/c1-2- 20-10(19)6-18-5-8(4-17-18 )11-9(3-13)12(14)16-7-15- 11/h4-5,7H,2,6H2,1H3,(H2, 14,15,16); PNBCCOMJHGKSBL-UHFFFAOYSA-N	CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N; CCOC(= O)Cn1cc(cn1)c2c(c(ncn2)N)C#N	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
32963	Q0U	2	C25 H34 F3 N8 O14 P2	InChI=1S/C25H33F3N8O14P2/ c1-34(24(41)30-9-25(26,27 )28)6-12-2-4-35(5-3-12)22 -18(39)16(37)13(48-22)7-4 6-51(42,43)50-52(44,45)47 -8-14-17(38)19(40)23(49-1 4)36-11-33-15-20(29)31-10 -32-21(15)36/h2-5,10-11,1 3-14,16-19,22-23,37-40H,6 -9H2,1H3,(H4-,29,30,31,32 ,41,42,43,44,45)/p+1/t13- ,14-,16-,17-,18-,19-,22-, 23-/m1/s1; APAAALLQLBDNPD-LWKDBSCFSA-O	CN(Cc1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O )O)C(=O)NCC(F)(F)F; CN(Cc1cc[n+](cc1)[C@ H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(= O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cn c5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F; FC(F )(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O )(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O )C2O)C(O)C1O; CN(Cc1cc[n+](cc1)[C@@H]2O[ C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@ H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@ @H](O)[C@H]2O)C(=O)NCC(F)(F)F; CN(Cc1cc[ n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(= O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n cnc45)[CH](O)[CH]2O)C(=O)NCC(F)(F)F	[[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
32964	Q0W	1	C10 H10 N6	InChI=1S/C10H10N6/c1-2-16 -5-7(4-15-16)9-8(3-11)10( 12)14-6-13-9/h4-6H,2H2,1H 3,(H2,12,13,14); UXGKYAIKFHQQGH-UHFFFAOYSA-N	CCn1cc(cn1)c2ncnc(N)c2C#N; CCn1cc(cn1)c2 c(c(ncn2)N)C#N	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
32965	Q0X	6	C15 H12 O7	InChI=1S/C15H12O7/c16-8-5 -11(19)14(12(20)6-8)15(22 )13(21)4-7-1-2-9(17)10(18 )3-7/h1-6,16-21H/b13-4-; CUYYQQQQHCDPCX-PQMHYQBVSA-N	Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O) c2; c1cc(c(cc1/C=C(/C(=O)c2c(cc(cc2O)O)O )\O)O)O; Oc1cc(O)c(c(O)c1)C(=O)/C(O)=C/c 2ccc(O)c(O)c2; c1cc(c(cc1C=C(C(=O)c2c(cc (cc2O)O)O)O)O)O	(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one; taxifolin chalcone
32966	Q0Y CHEMBL4514537 ZINC000035592599	2	C13 H11 Br Cl N O4 S	InChI=1S/C13H11BrClNO4S/c 1-20-12-5-2-8(14)6-13(12) 21(18,19)16-10-7-9(15)3-4 -11(10)17/h2-7,16-17H,1H3; UQWYDZCIYINORK-UHFFFAOYSA-N	COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br; C Oc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O; c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC	5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
32967	Q0Z	1	C14 H11 Cl F N5	InChI=1S/C14H11ClFN5/c15- 12-13(18-8-19-14(12)17)10 -5-20-21(7-10)6-9-2-1-3-1 1(16)4-9/h1-5,7-8H,6H2,(H 2,17,18,19); SAVYHHAWTAHFAW-UHFFFAOYSA-N	c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)Cl; Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
32968	Q10 CHEMBL2414429 ZINC000095921106	2	C16 H21 N3 O2	InChI=1S/C16H21N3O2/c1-12 -8-13(19-16(18)9-12)11-21 -15-5-2-4-14(10-15)20-7-3 -6-17/h2,4-5,8-10H,3,6-7, 11,17H2,1H3,(H2,18,19); USONDHXIUNXLQT-UHFFFAOYSA-N	Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN; O(c2ccc c(OCc1nc(N)cc(c1)C)c2)CCCN; Cc1cc(N)nc(C Oc2cccc(OCCCN)c2)c1	6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
32969	Q11 CHEMBL1818113 ZINC000069137120	1	C15 H14 N4 O	InChI=1S/C15H14N4O/c1-20- 13-5-3-2-4-10(13)9-6-7-11 -12(8-9)18-15(17)19-14(11 )16/h2-8H,1H3,(H4,16,17,1 8,19); GZWYCJUKEDOCPW-UHFFFAOYSA-N	COc1ccccc1c2ccc3c(c2)nc(nc3N)N; COc1cccc c1c2ccc3c(N)nc(N)nc3c2; n3c1c(ccc(c1)c2c cccc2OC)c(nc3N)N	7-(2-methoxyphenyl)quinazoline-2,4-diamine
32970	Q12 CHEMBL1818114 ZINC000072112326	1	C17 H18 N4 O2	InChI=1S/C17H18N4O2/c1-9- 6-12-13(20-17(19)21-16(12 )18)8-11(9)10-4-5-14(22-2 )15(7-10)23-3/h4-8H,1-3H3 ,(H4,18,19,20,21); UGJMRAQTQALEME-UHFFFAOYSA-N	n3c1c(cc(c(c1)c2ccc(OC)c(OC)c2)C)c(nc3N) N; COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C; Cc1cc2c(cc1c3ccc(c(c3)OC)OC)nc(nc2N)N	7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine
32971	Q13 CHEMBL2430150 ZINC000095921099	5	C18 H27 N5 O2	InChI=1S/C18H27N5O2/c1-11 -4-14(22-17(20)6-11)8-24- 10-16(19)13(3)25-9-15-5-1 2(2)7-18(21)23-15/h4-7,13 ,16H,8-10,19H2,1-3H3,(H2, 20,22)(H2,21,23)/t13-,16- /m0/s1; BGQWILAWEWZMTG-BBRMVZONSA-N	C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C) cc(N)n2; Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(c c(n2)N)C)N; Cc1cc(nc(c1)N)COC[C@@H]([C@H ](C)OCc2cc(cc(n2)N)C)N; n1c(N)cc(cc1COCC (N)C(OCc2nc(N)cc(c2)C)C)C; C[C@H](OCc1cc (C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2	6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
32972	Q14 CHEMBL2430148 ZINC000095921107	5	C18 H27 N5 O2	InChI=1S/C18H27N5O2/c1-12 -5-14(22-17(20)7-12)10-24 -4-3-16(9-19)25-11-15-6-1 3(2)8-18(21)23-15/h5-8,16 H,3-4,9-11,19H2,1-2H3,(H2 ,20,22)(H2,21,23)/t16-/m0 /s1; ZLWWYKPNQBCOKF-INIZCTEOSA-N	Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2) c1; Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(c c(n2)N)C; n1c(N)cc(cc1COCCC(OCc2nc(N)cc( c2)C)CN)C; Cc1cc(nc(c1)N)COCCC(CN)OCc2cc (cc(n2)N)C; Cc1cc(N)nc(COCC[C@@H](CN)OCc 2cc(C)cc(N)n2)c1	6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
32973	Q15 CHEMBL2414432 ZINC000095921105	3	C19 H25 N3 O2	InChI=1S/C19H25N3O2/c1-14 -9-16(22-19(20)10-14)13-2 4-18-4-2-3-17(11-18)23-12 -15-5-7-21-8-6-15/h2-4,9- 11,15,21H,5-8,12-13H2,1H3 ,(H2,20,22); PXVODVINMZHSGT-UHFFFAOYSA-N	Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1; O( c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3; Cc 1cc(nc(c1)N)COc2cccc(c2)OCC3CCNCC3	4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
32974	Q16 CHEMBL3109188 ZINC000098209329	11	C19 H27 N5 O2	InChI=1S/C19H27N5O2/c1-12 -3-15(23-18(20)5-12)10-25 -9-14-7-17(8-22-14)26-11- 16-4-13(2)6-19(21)24-16/h 3-6,14,17,22H,7-11H2,1-2H 3,(H2,20,23)(H2,21,24)/t1 4-,17+/m1/s1; NUKSCYDKRQJOFO-PBHICJAKSA-N	Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C )cc(N)n3)c1; n1c(cc(cc1N)C)COC2CC(NC2)CO Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)COCC2CC(C N2)OCc3cc(cc(n3)N)C; Cc1cc(N)nc(COC[CH]2 C[CH](CN2)OCc3cc(C)cc(N)n3)c1; Cc1cc(nc( c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N )C	6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
32975	Q17	2	C17 H18 N4 O	InChI=1S/C17H18N4O/c18-10 -5-11-19-16-12-6-1-3-8-14 (12)20-17(21-16)13-7-2-4- 9-15(13)22/h1-4,6-9,22H,5 ,10-11,18H2,(H,19,20,21); VIQWLKJTZBWAFF-UHFFFAOYSA-N	NCCCNc1nc(nc2ccccc12)c3ccccc3O; c1ccc2c( c1)c(nc(n2)c3ccccc3O)NCCCN; n2c1c(cccc1) c(nc2c3ccccc3O)NCCCN	2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
32976	Q18 CHEMBL2147758 ZINC000002325006	1	C24 H24 N2 O3	InChI=1S/C24H24N2O3/c27-2 1-10-9-18-23(28)22(13-16- 14-25-20-8-4-3-7-17(16)20 )29-24(18)19(21)15-26-11- 5-1-2-6-12-26/h3-4,7-10,1 3-14,25,27H,1-2,5-6,11-12 ,15H2/b22-13-; IARYZBOIUVHJGF-XKZIYDEJSA-N	Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c 5ccccc45; O=C1c4ccc(O)c(c4O/C1=C\c3c2ccc cc2nc3)CN5CCCCCC5; c1ccc2c(c1)c(c[nH]2)/ C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O; Oc 1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c 5ccccc45; c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c 4ccc(c(c4O3)CN5CCCCCC5)O	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
32977	Q19 CHEMBL1818120 ZINC000072116214	1	C17 H16 N4 O	InChI=1S/C17H16N4O/c1-9-6 -14-15(20-17(19)21-16(14) 18)8-13(9)12-5-3-4-11(7-1 2)10(2)22/h3-8H,1-2H3,(H4 ,18,19,20,21); OCMSAMCSELNFPL-UHFFFAOYSA-N	CC(=O)c1cccc(c1)c2cc3nc(N)nc(N)c3cc2C; C c1cc2c(cc1c3cccc(c3)C(=O)C)nc(nc2N)N; O= C(c3cccc(c2c(cc1c(nc(nc1N)N)c2)C)c3)C	1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
32978	Q1A CHEMBL3109202 ZINC000095920970	2	C23 H23 N5 O2	InChI=1S/C23H23N5O2/c1-23 (2,3)19-13-20(28-30-19)27 -22(29)26-15-9-7-14(8-10- 15)16-5-4-6-18-17(16)11-1 2-25-21(18)24/h4-13H,1-3H 3,(H2,24,25)(H2,26,27,28, 29); SLRYMOUSQMDJPH-UHFFFAOYSA-N	O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N )c2ccc3)cc4; CC(C)(C)c1cc(no1)NC(=O)Nc2c cc(cc2)c3cccc4c3ccnc4N; CC(C)(C)c1onc(NC (=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1	1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
32979	Q1B ZINC000012471834	3	C9 H6 F3 N O2	InChI=1S/C9H6F3NO2/c10-9( 11,12)15-6-1-2-7-5(3-6)4- 8(14)13-7/h1-3H,4H2,(H,13 ,14); NJZFZLIOCDIELL-UHFFFAOYSA-N	c1cc2c(cc1OC(F)(F)F)CC(=O)N2; FC(F)(F)Oc 1ccc2NC(=O)Cc2c1	5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
32980	Q1C	1	C14 H21 N3 O	InChI=1S/C14H21N3O/c1-11- 4-7-17(8-5-11)10-14(18)16 -13-9-15-6-3-12(13)2/h3,6 ,9,11H,4-5,7-8,10H2,1-2H3 ,(H,16,18); BZNRCHXVMKBNNF-UHFFFAOYSA-N	O=C(CN1CCC(C)CC1)Nc1cnccc1C; CC1CCN(CC1) CC(=O)Nc2cnccc2C; Cc1ccncc1NC(=O)CN2CCC( CC2)C	2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide
32981	Q1D	2	C29 H39 B N2 O9 S	InChI=1S/C29H39BN2O9S/c1- 18(2)14-32(42(37,38)22-10 -8-21(9-11-22)30(35)36)15 -26(33)25(12-19-6-4-3-5-7 -19)31-29(34)41-27-20-13- 23-24(27)17-40-28(23)39-1 6-20/h3-11,18,20,23-28,33 ,35-36H,12-17H2,1-2H3,(H, 31,34)/t20-,23-,24-,25+,2 6-,27+,28+/m1/s1; QIKRDCAMSNJRAO-HGKZDDSVSA-N	B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2cc ccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O; B(c 1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cccc c2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[ C@@H]5OC4)O)CC(C)C)(O)O; c1c(ccc(c1)B(O) O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3) C5CO4)=O)CC(C)C)(=O)=O; CC(C)CN(C[CH](O) [CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4O C[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(= O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3 )[S](=O)(=O)c5ccc(cc5)B(O)O	{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
32982	Q1E CHEMBL4779026	2	C13 H19 N7 O3 S	InChI=1S/C13H19N7O3S/c1-1 4-13(21)4-9-24(22,23)19-7 -5-18(6-8-19)12-3-2-11-16 -15-10-20(11)17-12/h2-3,1 0H,4-9H2,1H3,(H,14,21); KVLQRUOLMVHSTQ-UHFFFAOYSA-N	CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn 3n2; CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3n ncn3n2	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
32983	Q1F	2	C26 H36 F3 N8 O14 P2	InChI=1S/C26H35F3N8O14P2/ c1-12(35(2)25(42)31-9-26( 27,28)29)13-3-5-36(6-4-13 )23-19(40)17(38)14(49-23) 7-47-52(43,44)51-53(45,46 )48-8-15-18(39)20(41)24(5 0-15)37-11-34-16-21(30)32 -10-33-22(16)37/h3-6,10-1 2,14-15,17-20,23-24,38-41 H,7-9H2,1-2H3,(H4-,30,31, 32,33,42,43,44,45,46)/p+1 /t12-,14+,15+,17+,18+,19+ ,20+,23+,24+/m0/s1; OVNSWUKLEAGZOQ-SGZOYAKRSA-O	CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP( =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O) O)N(C)C(=O)NCC(F)(F)F; FC(F)(F)CNC(=O)N( C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O) (O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C 1O; C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C @@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H ]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O )O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C)C( =O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](CO [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O )[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1) [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n cnc45)[C@@H](O)[C@H]2O	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
32984	Q1G CHEMBL4470498	1	C17 H15 Br N2 O4 S	InChI=1S/C17H15BrN2O4S/c1 8-12-3-5-15(22)16(9-12)25 (23,24)20-13-8-11(2-4-14( 13)21)17(10-19)6-1-7-17/h 2-5,8-9,20-22H,1,6-7H2; DMCFTKWJTBOJFX-UHFFFAOYSA-N	Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(C CC3)C#N; c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC 2)C#N)ccc3O)(=O)=O; c1cc(c(cc1C2(CCC2)C# N)NS(=O)(=O)c3cc(ccc3O)Br)O	5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
32985	Q1H ZINC000008013612	1	C13 H10 F3 N3 O	InChI=1S/C13H10F3N3O/c14- 13(15,16)8-3-4-11-10(6-8) 18-12(17)19(11)7-9-2-1-5- 20-9/h1-6H,7H2,(H2,17,18); QYVPLFHAOLRMBY-UHFFFAOYSA-N	c1cc(oc1)Cn2c3ccc(cc3nc2N)C(F)(F)F; Nc1n c2cc(ccc2n1Cc3occc3)C(F)(F)F	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
32986	Q1I	3	C22 H28 N6	InChI=1S/C22H28N6/c1-14(2 )28(4)22-19(21-24-26-27-2 5-21)18(16-10-6-5-7-11-16 )15(3)20(23-22)17-12-8-9- 13-17/h5-7,10-11,14,17H,8 -9,12-13H2,1-4H3,(H,24,25 ,26,27); MCQOBJKNIOQORB-UHFFFAOYSA-N	CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c 4[nH]nnn4; Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(C2CC CC2)c(C)c(c1c1nnn[NH]1)c1ccccc1	(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
32987	Q1J CHEMBL4443499	2	C19 H16 Br N O4 S	InChI=1S/C19H16BrNO4S/c1- 25-18-10-8-15(20)12-19(18 )26(23,24)21-16-11-14(7-9 -17(16)22)13-5-3-2-4-6-13 /h2-12,21-22H,1H3; LSOYIZUYLCYRNG-UHFFFAOYSA-N	COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)c3ccccc3 )Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(ccc2 O)c3ccccc3; c1(ccc(c(c1)S(Nc3c(ccc(c2ccc cc2)c3)O)(=O)=O)OC)Br	5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
32988	Q1K CHEMBL4792093	2	C10 H14 N6 O2 S	InChI=1S/C10H14N6O2S/c1-1 9(17,18)15-6-4-14(5-7-15) 10-3-2-9-12-11-8-16(9)13- 10/h2-3,8H,4-7H2,1H3; UNYVOSROGSXTRY-UHFFFAOYSA-N	CS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2; C[S]( =O)(=O)N1CCN(CC1)c2ccc3nncn3n2	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
32989	Q1L	2	C24 H20 F3 N7 O4 S	InChI=1S/C24H20F3N7O4S/c1 -10-30-15-3-2-12(6-18(15) 39-10)34-24(28-9-29-34)23 -22(37)20(21(36)17(8-35)3 8-23)33-7-16(31-32-33)11- 4-13(25)19(27)14(26)5-11/ h2-7,9,17,20-23,35-37H,8H 2,1H3/t17-,20+,21+,22-,23 -/m1/s1; WCKXBKJSKJYEHK-SUHOFRIBSA-N	Cc1nc2ccc(cc2s1)n3c(ncn3)C4C(C(C(C(O4)CO )O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O; Cc1sc2c c(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O )[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F) c6; Cc1nc2ccc(cc2s1)n3c(ncn3)[C@H]4[C@@H ]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6c c(c(c(c6)F)F)F)O; Cc1sc2cc(ccc2n1)n3ncnc 3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(n n5)c6cc(F)c(F)c(F)c6	(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
32990	Q1M CHEMBL4515727	2	C14 H11 Br Cl N O6 S	InChI=1S/C14H11BrClNO6S/c 1-23-11-3-2-7(15)4-12(11) 24(21,22)17-10-6-8(16)5-9 (13(10)18)14(19)20/h2-6,1 7-18H,1H3,(H,19,20); HLGWNAJQDWZVDI-UHFFFAOYSA-N	COc1ccc(cc1S(=O)(=O)Nc2cc(cc(c2O)C(=O)O) Cl)Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl )cc(C(O)=O)c2O; c1c(cc(C(=O)O)c(c1NS(c2c (OC)ccc(c2)Br)(=O)=O)O)Cl	3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid
32991	Q1N	2	C20 H27 N7 O5 S	InChI=1S/C20H27N7O5S/c1-1 5-12-16(32-25-15)13-19(28 )24-17(20(29)23-7-5-21)14 -33(30,31)27-10-8-26(9-11 -27)18-4-2-3-6-22-18/h2-6 ,12,17,21H,7-11,13-14H2,1 H3,(H,23,29)(H,24,28)/b21 -5-/t17-/m0/s1; RJJWMSGSKPHRAN-NEEXXPDWSA-N	Cc1cc(on1)CC(=O)NC(CS(=O)(=O)N2CCN(CC2)c 3ccccn3)C(=O)NCC=N; [H]/N=C\CNC(=O)[C@H] (CS(=O)(=O)N1CCN(CC1)c2ccccn2)NC(=O)Cc3c c(no3)C; Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N 2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1; Cc1cc( CC(=O)N[C@@H](C[S](=O)(=O)N2CCN(CC2)c3cc ccn3)C(=O)NCC=N)on1	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
32992	Q1O	2	C26 H36 F3 N8 O15 P2	InChI=1S/C26H35F3N8O15P2/ c1-11(35(2)25(43)31-9-26( 27,28)29)12-3-5-36(6-4-12 )22-18(40)16(38)13(50-22) 7-48-53(44,45)52-54(46,47 )49-8-14-17(39)19(41)23(5 1-14)37-10-32-15-20(37)33 -24(30)34-21(15)42/h3-6,1 0-11,13-14,16-19,22-23,38 -41H,7-9H2,1-2H3,(H5-,30, 31,33,34,42,43,44,45,46,4 7)/p+1/t11-,13+,14+,16+,1 7+,18+,19+,22+,23+/m0/s1; AXVQRIRSWQIBFH-NAZZXAPQSA-O	C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1) [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O) N=C(N)Nc45)[C@@H](O)[C@H]2O; FC(F)(F)CNC (=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O) OP(=O)(O)OCC2OC(n3cnc4c3NC(N)=NC4=O)C(O) C2O)C(O)C1O; CC(c1cc[n+](cc1)C2C(C(C(O2) COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4 NC(=NC5=O)N)O)O)O)O)N(C)C(=O)NCC(F)(F)F; C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[ C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N )O)O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C) C(=O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH]( CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH] (O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[ CH]2O	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
32993	Q1P CHEMBL4471200	2	C16 H13 Br F N O6 S	InChI=1S/C16H13BrFNO6S/c1 7-8-3-4-11(20)12(5-8)26(2 4,25)19-10-6-9(7-1-2-7)14 (18)13(15(10)21)16(22)23/ h3-7,19-21H,1-2H2,(H,22,2 3); LZQVQCAIOFNYFL-UHFFFAOYSA-N	c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c 3cc(ccc3O)Br; OC(=O)c1c(O)c(N[S](=O)(=O) c2cc(Br)ccc2O)cc(C3CC3)c1F; c1cc(c(cc1Br )S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O	3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid
32994	Q1Q ZINC000020286073	3	C14 H15 N3	InChI=1S/C14H15N3/c15-12- 6-7-13-11(8-12)9-16-14(17 -13)10-4-2-1-3-5-10/h1-5, 9,12H,6-8,15H2/t12-/m1/s1; DBOFAIZAMCFPNL-GFCCVEGCSA-N	c1ccc(cc1)c2ncc3c(n2)CC[C@H](C3)N; N[C@@ H]1CCc2nc(ncc2C1)c3ccccc3; c1ccc(cc1)c2n cc3c(n2)CCC(C3)N; N[CH]1CCc2nc(ncc2C1)c3 ccccc3	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
32995	Q1R CHEMBL5273188	1	C21 H17 Cl N2 O2	InChI=1S/C21H17ClN2O2/c22 -18-12-16(20(25)23-14-15- 7-3-1-4-8-15)11-17(13-18) 21(26)24-19-9-5-2-6-10-19 /h1-13H,14H2,(H,23,25)(H, 24,26); YLFDFYBJVIURMX-UHFFFAOYSA-N	c1ccc(cc1)CNC(=O)c2cc(cc(c2)Cl)C(=O)Nc3c cccc3; Clc1cc(cc(c1)C(=O)Nc2ccccc2)C(=O) NCc3ccccc3	5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
32996	Q1S	2	C20 H21 N5 O2	InChI=1S/C20H21N5O2/c1-23 -10-12-24(13-11-23)19-7-6 -16(25(26)27)14-18(19)22- 20-17-5-3-2-4-15(17)8-9-2 1-20/h2-9,14H,10-13H2,1H3 ,(H,21,22); BAIHXTXZZNBSED-UHFFFAOYSA-N	c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3 ccccc3ccn4; CN1CCN(CC1)c2ccc(cc2Nc3c4ccc cc4ccn3)[N+](=O)[O-]; CN1CCN(CC1)c2ccc(c c2Nc3nccc4ccccc34)[N+]([O-])=O	N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
32997	Q1T CHEMBL3586664 ZINC000263621012	7	C19 H25 N5	InChI=1S/C19H25N5/c1-14-8 -17(23-19(21)9-14)5-4-15- 10-16(13-20)12-18(11-15)2 4(3)7-6-22-2/h8-12,22H,4- 7H2,1-3H3,(H2,21,23); RYFZEWNGJTVNMY-UHFFFAOYSA-N	CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N; Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N	3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE
32998	Q1U	1	C18 H15 Cl N2 O2	InChI=1S/C18H15ClN2O2/c1- 23-15-6-5-13-10-20-11-17( 16(13)9-15)21-18(22)8-12- 3-2-4-14(19)7-12/h2-7,9-1 1H,8H2,1H3,(H,21,22); RPTKBNCKDMLWOT-UHFFFAOYSA-N	COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl; C Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1; Cl c1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OC	2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide
32999	Q1V	0	C21 H26 N13 O12 P2	InChI=1S/C21H25N13O12P2/c 22-19-27-13-9(15(37)29-19 )25-5-31(13)17-11(35)7(3- 43-17)45-47(39,40)33-1-2- 34(21(33)24)48(41,42)46-8 -4-44-18(12(8)36)32-6-26- 10-14(32)28-20(23)30-16(1 0)38/h1-2,5-8,11-12,17-18 ,24,35-36H,3-4H2,(H8,22,2 3,27,28,29,30,37,38,39,40 ,41,42)/p+1/t7-,8-,11+,12 +,17+,18+/m0/s1; ZVPUVGSJWNSRDP-QIHYXNHISA-O	c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N =C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6 N=C(NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O C[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O) O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67) N)[CH]3O; c1c[n+](c(n1P(=O)(O)O[C@H]2CO[ C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O )(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C( NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[ C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O [C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc 67)N)[C@H]3O; OP([n+]4c(n(P(O)(OC1COC(C1 O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C (C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O	2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
33000	Q1W	1	C7 H10 O5	InChI=1S/C7H10O5/c1-7(2,6 (11)12)3-4(8)5(9)10/h3H2, 1-2H3,(H,9,10)(H,11,12); UMLBANZGNKNTIS-UHFFFAOYSA-N	CC(C)(CC(=O)C(O)=O)C(O)=O; CC(C)(CC(=O)C (=O)O)C(=O)O	2,2-dimethyl-4-oxidanylidene-pentanedioic acid