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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 43001 | U50 | 1 | C23 H29 Cl2 N7 O2 | InChI=1S/C23H29Cl2N7O2/c1 -6-18(33)32-10-12(11-32)2 7-22(34)19-20(25)28-17(31 (19)5)9-26-21-13-7-14(23( 2,3)4)15(24)8-16(13)29-30 -21/h7-8,12H,6,9-11H2,1-5 H3,(H,27,34)(H2,26,29,30); KYVZFSAQOGDINA-UHFFFAOYSA-N |
CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4 cc(Cl)c(cc34)C(C)(C)C)nc2Cl; CCC(=O)N1CC (C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(c c32)C(C)(C)C)n1C; CCC(=O)N1CC(C1)NC(=O)c 2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C )C)Cl |
2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide |
| 43002 | U51 DB08675 ZINC000049872120 |
6 | C20 H32 N2 O2 | InChI=1S/C20H32N2O2/c1-2- 3-4-5-6-9-12-16-17(19-15- 18(16)21-22-19)13-10-7-8- 11-14-20(23)24/h7,9-10,12 ,16-19H,2-6,8,11,13-15H2, 1H3,(H,23,24)/b10-7-,12-9 +/t16-,17-,18-,19+/m1/s1; SRIZDZJPKIYUPZ-IDUFWMFESA-N |
O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC ; CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC= CCCCC(O)=O; CCCCCC/C=C/[C@H]1[C@H]2C[C@@ H]([C@@H]1CC=CCCCC(=O)O)N=N2; CCCCCCC=CC 1C2CC(C1CC=CCCCC(=O)O)N=N2; CCCCCC\C=C\[ C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC (O)=O |
(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid; 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605 |
| 43003 | U52 CHEMBL4640049 |
19 | C24 H29 Cl N6 O3 | InChI=1S/C24H29ClN6O3/c1- 14-7-15(2)12-31(11-14)24- 27-10-18(25)22(29-24)28-1 7-5-6-19-16(8-17)9-20(23( 33)30(19)4)34-13-21(32)26 -3/h5-6,8-10,14-15H,7,11- 13H2,1-4H3,(H,26,32)(H,27 ,28,29)/t14-,15+; GXTJETQFYHZHNB-GASCZTMLSA-N |
CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C (=O)N4C)OCC(=O)NC)Cl)C; CNC(=O)COC1=Cc2c c(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2 N(C)C1=O; C[C@@H]1C[C@@H](CN(C1)c2ncc(c( n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl )C; CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C @@H](C)C[C@@H](C)C4)ccc2N(C)C1=O |
2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide |
| 43004 | U53 CHEMBL2036502 ZINC000084738748 |
3 | C16 H16 N2 O3 S | InChI=1S/C16H16N2O3S/c1-3 -21-16(19)13-10-18-14-6-5 -11(20-2)9-12(14)15(13)22 -8-4-7-17/h5-6,9-10H,3-4, 8H2,1-2H3; TZDUQSHGGUOAJU-UHFFFAOYSA-N |
CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N; CCOC(= O)c1cnc2ccc(cc2c1SCCC#N)OC |
ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate |
| 43005 | U54 | 1 | C21 H41 N5 O4 | InChI=1S/C21H41N5O4/c22-1 0-6-5-9-16-14-26(25-24-16 )12-8-4-2-1-3-7-11-23-18- 13-19(28)21(30)20(29)17(1 8)15-27/h14,17-21,23,27-3 0H,1-13,15,22H2/t17-,18+, 19-,20+,21+/m0/s1; IZNFXKUUDPEZNL-QGLKVJOYSA-N |
c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C @@H]([C@H]2CO)O)O)O)CCCCN; c1c(nnn1CCCCC CCCNC2CC(C(C(C2CO)O)O)O)CCCCN; NCCCCc1cn (CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH ]2CO)nn1; NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@ H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 |
(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
| 43006 | U55 CHEMBL265964 DB03307 ZINC000000394592 |
1 | C10 H11 N5 O2 S | InChI=1S/C10H11N5O2S/c11- 9-5-10(14-6-13-9)15-7-1-3 -8(4-2-7)18(12,16)17/h1-6 H,(H2,12,16,17)(H3,11,13, 14,15); FVFVVRPJERUECT-UHFFFAOYSA-N |
Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1; O=S( =O)(N)c2ccc(Nc1ncnc(N)c1)cc2; c1cc(ccc1N c2cc(ncn2)N)S(=O)(=O)N |
4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE |
| 43007 | U56 CHEMBL2178720 DB15660 |
3 | C9 H13 N3 O6 | InChI=1S/C9H13N3O6/c13-3- 4-6(14)7(15)8(18-4)12-2-1 -5(11-17)10-9(12)16/h1-2, 4,6-8,13-15,17H,3H2,(H,10 ,11,16)/t4-,6-,7-,8-/m1/s 1; XCUAIINAJCDIPM-XVFCMESISA-N |
C1=CN(C(=O)N=C1NO)C2C(C(C(O2)CO)O)O; OC[ CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC (=NC2=O)NO; ONC1=NC(=O)N(C=C1)C1OC(CO)C( O)C1O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C @@H]([C@H](O2)CO)O)O |
N-hydroxycytidine |
| 43008 | U57 CHEMBL4594258 |
8 | C14 H20 F N5 O | InChI=1S/C14H20FN5O/c1-3- 4-5-14(2,8-21)20-12-11-10 (18-13(16)19-12)6-9(15)7- 17-11/h6-7,21H,3-5,8H2,1- 2H3,(H3,16,18,19,20)/t14- /m1/s1; HTCJUBZBSJQWBW-CQSZACIVSA-N |
CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; C(C C)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N; CCCC [C](C)(CO)Nc1nc(N)nc2cc(F)cnc12; CCCC[C@ ](C)(CO)Nc1nc(N)nc2cc(F)cnc12 |
(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol |
| 43009 | U58 ZINC000000129576 |
1 | C11 H10 N2 O2 S | InChI=1S/C11H10N2O2S/c14- 10(15)5-6-16-11-8-3-1-2-4 -9(8)12-7-13-11/h1-4,7H,5 -6H2,(H,14,15); WQTFNWOAHQIRIR-UHFFFAOYSA-N |
OC(=O)CCSc1ncnc2ccccc12; c1ccc2c(c1)c(nc n2)SCCC(=O)O |
3-(quinazolin-4-ylsulfanyl)propanoic acid; 3-quinazolin-4-ylsulfanylpropanoic acid; 3-(Quinazolin-4-ylthio)propanoic acid; 3-quinazolin-4-ylthiopropanoic acid; 3-(4-quinazolinylsulfanyl)propanoic acid |
| 43010 | U59 | 1 | C25 H25 F N4 O4 S | InChI=1S/C25H25FN4O4S/c1- 29-13-22(21-12-18(35(2,32 )33)6-8-24(21)34-15-16-3- 4-16)20-11-17(5-7-19(20)2 5(29)31)23-14-30(10-9-26) 28-27-23/h5-8,11-14,16H,3 -4,9-10,15H2,1-2H3; HMQNRXOXMRPDAO-UHFFFAOYSA-N |
FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3 OCC3CC3)S(C)(=O)=O)c2c1; CN1C=C(c2cc(ccc 2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn (CCF)nn5; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3) CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C |
(4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one |
| 43011 | U5A | 6 | C10 H17 N7 O2 | InChI=1S/C10H17N7O2/c11-7 -15-6-5(4-19-9(13)18)14-8 (12)17-3-1-2-10(6,17)16-7 /h5-6H,1-4H2,(H2,12,14)(H 2,13,18)(H3,11,15,16)/t5- ,6-,10+/m0/s1; WSPXQONARWJOKG-JFWOZONXSA-N |
C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3; NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3 ; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3 [C@]2(N1)CCC3)COC(=O)N; NC(=O)OC[C@@H]1N C(=N)N2CCC[C@@]23NC(=N)N[C@@H]13; NC(=O) OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13 |
[(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| 43012 | U5B ZINC000003315933 |
1 | C14 H12 O2 S | InChI=1S/C14H12O2S/c15-13 (16)8-17-12-7-6-10-5-4-9- 2-1-3-11(12)14(9)10/h1-3, 6-7H,4-5,8H2,(H,15,16); ILIYQPKGPUGGBV-UHFFFAOYSA-N |
c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2; OC(=O)CS c1ccc2CCc3cccc1c23 |
2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid; (Acenaphthen-5-ylsulfanyl)-acetic acid |
| 43013 | U5C | 6 | C5 H8 O6 | InChI=1S/C5H8O6/c6-3(7)1- 2-5(10,11)4(8)9/h10-11H,1 -2H2,(H,6,7)(H,8,9); FFGNAYMZNXXDAW-UHFFFAOYSA-N |
OC(=O)CCC(O)(O)C(O)=O; C(CC(C(=O)O)(O)O) C(=O)O |
2,2-bis(oxidanyl)pentanedioic acid; 2,2-dihydroxyglutarate; 2,2-dihydroxypentanedioic acid |
| 43014 | U5D | 1 | C23 H20 N2 O4 | InChI=1S/C23H20N2O4/c1-13 -16(22(28)21-18(26)9-6-10 -19(21)27)11-12-17-20(13) 23(29)25(14(2)24-17)15-7- 4-3-5-8-15/h3-5,7-8,11-12 ,26H,6,9-10H2,1-2H3; LROAFDKZXGZQJQ-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O) C4=C(CCCC4=O)O; CC1=Nc2ccc(c(C)c2C(=O)N1 c3ccccc3)C(=O)C4=C(O)CCCC4=O |
2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
| 43015 | U5E CHEMBL1560359 ZINC000001405579 |
1 | C14 H13 N O S | InChI=1S/C14H13NOS/c1-15- 14(16)12-8-10-7-6-9-4-2-3 -5-11(9)13(10)17-12/h2-5, 8H,6-7H2,1H3,(H,15,16); ADOUOUVBTDMDIV-UHFFFAOYSA-N |
CNC(=O)c1cc2c(s1)-c3ccccc3CC2; CNC(=O)c1 sc2c(CCc3ccccc23)c1 |
N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide; ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide; N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide; N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide |
| 43016 | U5F | 3 | C9 H17 N2 O21 P5 | InChI=1S/C9H17N2O21P5/c12 -5-1-2-11(9(15)10-5)8-7(1 4)6(13)4(28-8)3-27-34(19, 20)30-36(23,24)32-37(25,2 6)31-35(21,22)29-33(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,19,20)(H,21,22)(H,23, 24)(H,25,26)(H,10,12,15)( H2,16,17,18)/t4-,6-,7-,8- /m1/s1; SPOOSPLWWBIUFN-XVFCMESISA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P] (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)= O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C1 =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(= O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O [C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(= O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)N2C=CC(=O)NC2=O; C1(OC(C(C1O)O)C OP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O )(O)=O)N2C(NC(=O)C=C2)=O |
5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine |
| 43017 | U5G CHEMBL3542332 ZINC000053500066 |
11 | C27 H47 N5 O5 | InChI=1S/C27H47N5O5/c1-25 (2,3)20(30-24(37)31-26(4, 5)6)23(36)32-13-15-17(27( 15,7)8)18(32)22(35)29-16( 19(33)21(28)34)12-14-10-9 -11-14/h14-20,33H,9-13H2, 1-8H3,(H2,28,34)(H,29,35) (H2,30,31,37)/t15-,16-,17 -,18-,19+,20+/m0/s1; FEBWCINGHXXUCV-GFLQDLJJSA-N |
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H ]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C( N)=O)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2)C(= O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3 CCC3)C(C(=O)N)O)C; CC1([C@@H]2[C@H]1[C@H ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C )C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C ; C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C 1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O; C C(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH ]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C) C)C(C)(C)C |
boceprevir (bound form); (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 43018 | U5H CHEMBL578211 ZINC000000402766 |
1 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-12- 9(4-5-10(12)13)8-3-2-6-11 -7-8/h2-3,6-7,9H,4-5H2,1H 3/t9-/m0/s1; UIKROCXWUNQSPJ-VIFPVBQESA-N |
CN1[C@@H](CCC1=O)c2cccnc2; CN1C(CCC1=O)c 2cccnc2; CN1[CH](CCC1=O)c2cccnc2 |
(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one |
| 43019 | U5I | 2 | C52 H48 N4 O8 | InChI=1S/C52H48N4O8/c57-5 1(58)39-27-37(43-17-19-53 -47-13-5-3-11-45(43)47)29 -41(31-39)55-33-35-9-1-7- 15-49(35)63-25-23-61-21-2 2-62-24-26-64-50-16-8-2-1 0-36(50)34-56-42-30-38(28 -40(32-42)52(59)60)44-18- 20-54-48-14-6-4-12-46(44) 48/h1-11,13,15-20,27-32,5 5-56H,12,14,21-26,33-34H2 ,(H,57,58)(H,59,60); HMVKKXGOYRZLAI-UHFFFAOYSA-N |
c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3 cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(= O)O)c7ccnc8c7CC=CC8; OC(=O)c1cc(NCc2cccc c2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6 ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78; O= C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccc cc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c 1ccnc2ccccc21 |
(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid |
| 43020 | U5J | 1 | C13 H17 Hg N O6 | InChI=1S/C13H16NO5.Hg.H2O /c1-9(18-2)7-14-13(17)10- 5-3-4-6-11(10)19-8-12(15) 16;;/h3-6,9H,1,7-8H2,2H3, (H,14,17)(H,15,16);;1H2/q ;+1;/p-1/t9-;;/m0../s1; HQRSUIDICNOLPX-WWPIYYJJSA-M |
CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O; c 1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O; C OC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[C@ H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O |
[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury |
| 43021 | U5L | 6 | C26 H32 O4 | InChI=1S/C26H32O4/c1-15-8 -11-20(17-9-10-17)23(22(1 5)24(25(27)28)30-26(3,4)5 )19-12-13-21-18(16(19)2)7 -6-14-29-21/h8,11-13,17,2 4H,6-7,9-10,14H2,1-5H3,(H ,27,28)/t24-/m0/s1; QBUZBJOJZXBBCS-DEOSSOPVSA-N |
Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2 C)CCCO3)C4CC4; Cc1ccc(C2CC2)c(c3ccc4OCCC c4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1ccc(C2 CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C) C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C )C)c2ccc3c(c2C)CCCO3)C4CC4 |
(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| 43022 | U5M ZINC000584905701 |
0 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 4(21-22(17,18)19)8-7(15)6 (11)9(20-8)13-3-2-5(14)12 -10(13)16/h2-4,6-9,15H,1H 3,(H,12,14,16)(H2,17,18,1 9)/t4-,6+,7-,8+,9+/m0/s1; AVNIYVQWHJOOLV-VEMNEOHVSA-N |
O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O )O; CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP (=O)(O)O; C[CH](O[P](O)(O)=O)[CH]1O[CH]( [CH](F)[CH]1O)N2C=CC(=O)NC2=O; C[C@H](O[ P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O )N2C=CC(=O)NC2=O; C[C@@H]([C@@H]1[C@H]([ C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O )(O)O |
1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 43023 | U5N ZINC000001596396 |
1 | C5 H6 O2 | InChI=1S/C5H6O2/c1-4-2-3- 5(6)7-4/h2-4H,1H3/t4-/m1/ s1; BGLUXFNVVSVEET-SCSAIBSYSA-N |
C[C@H]1OC(=O)C=C1; C[C@@H]1C=CC(=O)O1; C [CH]1OC(=O)C=C1; CC1C=CC(=O)O1 |
(2~{R})-2-methyl-2~{H}-furan-5-one |
| 43024 | U5O | 2 | C5 H11 O4 P | InChI=1S/C5H11O4P/c1-3-5( 2)4-9-10(6,7)8/h3H,4H2,1- 2H3,(H2,6,7,8)/b5-3+; LEHUQIAIMZSVST-HWKANZROSA-N |
O=P(O)(O)OCC(\C)=C\C; C/C=C(C)/CO[P](O)( O)=O; CC=C(C)COP(=O)(O)O; C/C=C(\C)/COP( =O)(O)O; CC=C(C)CO[P](O)(O)=O |
(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate |
| 43025 | U5P CHEMBL214393 DB03685 ZINC000002123545 |
323 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6-,7-,8-/m1/s1; DJJCXFVJDGTHFX-XVFCMESISA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O) O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[ P](O)(O)=O)N2C=CC(=O)NC2=O |
URIDINE-5'-MONOPHOSPHATE |
| 43026 | U5Q CHEMBL5567114 |
2 | C17 H13 N O3 | InChI=1S/C17H13NO3/c1-10- 4-6-14-12(3-2-8-18-14)16( 10)11-5-7-15(19)13(9-11)1 7(20)21/h2-9,19H,1H3,(H,2 0,21); BPSYEVVQJDPPAQ-UHFFFAOYSA-N |
Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2; O= C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12; Cc1ccc 2ncccc2c1c3ccc(O)c(c3)C(O)=O |
(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid |
| 43027 | U5R ZINC000584905700 |
0 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 4(21-22(17,18)19)8-7(15)6 (11)9(20-8)13-3-2-5(14)12 -10(13)16/h2-4,6-9,15H,1H 3,(H,12,14,16)(H2,17,18,1 9)/t4-,6-,7+,8-,9-/m1/s1; AVNIYVQWHJOOLV-DDIGBBAMSA-N |
C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C= CC(=O)NC2=O)F)O)OP(=O)(O)O; CC(C1C(C(C(O 1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O; C[C@@H ](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@ H]1O)N2C=CC(=O)NC2=O; C[CH](O[P](O)(O)=O )[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2= O; O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O) (O)=O |
1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 43028 | U5S | 6 | C25 H27 F O4 | InChI=1S/C25H27FO4/c1-13- 5-10-18(15-6-7-15)22(21(1 3)24(25(27)28)30-16-8-9-1 6)19-12-20(26)23-17(14(19 )2)4-3-11-29-23/h5,10,12, 15-16,24H,3-4,6-9,11H2,1- 2H3,(H,27,28)/t24-/m0/s1; TZYJXTQEMZMKAV-DEOSSOPVSA-N |
Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H ](OC5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2 CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5; Cc1ccc(C 2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5) C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2) c3cc(c4c(c3C)CCCO4)F)C5CC5 |
(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid |
| 43029 | U5T ZINC000098053912 |
1 | C16 H15 N3 O2 | InChI=1S/C16H15N3O2/c1-10 -4-5-13(6-11(10)2)15-18-1 4(16(20)21-15)7-12-8-17-1 9(3)9-12/h4-9H,1-3H3/b14- 7+; BNKZAUBGRRNYQS-VGOFMYFVSA-N |
Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2; Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O 2; Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c 3; Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c( C)c3 |
(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one |
| 43030 | U5U | 2 | C15 H15 N4 Pd S | InChI=1S/C15H16N4S.Pd/c1- 19(2)15(20)18-17-14(12-8- 4-3-5-9-12)13-10-6-7-11-1 6-13;/h3-11H,1-2H3,(H,18, 20);/q;+1/p-1/b17-14+;; KOLIMVKKIDYABX-KLSJZZFUSA-M |
CN(C)C1=N[N]2=C(C3=CC=CC=[N]3[Pd]2S1)c4c cccc4; CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[ Pd] |
~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
| 43031 | U5V CHEMBL12892 ZINC000000161604 |
0 | C7 H8 F N | InChI=1S/C7H8FN/c8-7-4-2- 1-3-6(7)5-9/h1-4H,5,9H2; LRFWYBZWRQWZIM-UHFFFAOYSA-N |
NCc1ccccc1F; C(N)c1c(F)cccc1; c1ccc(c(c1 )CN)F |
1-(2-fluorophenyl)methanamine |
| 43032 | U5W CHEMBL494338 ZINC000040955180 |
2 | C28 H42 O3 | InChI=1S/C28H42O3/c1-19-2 1(17-22(29)18-24(19)30)9- 8-20-7-5-13-27(4)23(20)10 -11-25(27)28(15-16-28)14- 6-12-26(2,3)31/h8-9,11,22 -24,29-31H,1,5-7,10,12-18 H2,2-4H3/b20-8+,21-9-/t22 -,23+,24+,27+/m1/s1; WFPGMTGDYDCQLS-LMQQRSCXSA-N |
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3= C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O; C C12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(C C4)CCCC(C)(C)O; CC(C)(O)CCCC1(CC1)C2=CC[ C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C @H](O)C/4=C; CC(C)(O)CCCC1(CC1)C2=CC[CH] 3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3; (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 43033 | U5X | 3 | C21 H16 Cl N3 | InChI=1S/C21H16ClN3/c22-2 1-19(17-8-4-10-20-18(17)9 -5-11-23-20)12-16(14-25-2 1)24-13-15-6-2-1-3-7-15/h 1-12,14,24H,13H2; VRUKNHIWQHOODW-UHFFFAOYSA-N |
Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34; c1 ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4; Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1 |
(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine |
| 43034 | U5Y CHEMBL5069975 |
28 | C39 H39 F N4 O5 | InChI=1S/C39H39FN4O5/c40- 32-13-5-4-11-29(32)25-41- 38(47)33-23-27-15-18-30(1 9-16-27)49-31-12-6-8-26(2 2-31)17-20-36(45)42-34(39 (48)43-33)24-37(46)44-21- 7-14-35(44)28-9-2-1-3-10- 28/h1-6,8-13,15-16,18-19, 22,33-35H,7,14,17,20-21,2 3-25H2,(H,41,47)(H,42,45) (H,43,48)/t33-,34-,35+/m0 /s1; GSMYFOQUVZHNEZ-PUPDPRJKSA-N |
c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc( cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6 F; Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc (CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6cccc c6)C(=O)N2)c4)cc3; c1ccc(cc1)[C@H]2CCCN2 C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5c ccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F; Fc1cc ccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[ CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4) cc3; C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC (N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc 5)cc6)=O |
(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide |
| 43035 | U5Z ZINC000000069512 |
2 | C7 H8 F N3 S | InChI=1S/C7H8FN3S/c8-5-1- 3-6(4-2-5)10-11-7(9)12/h1 -4,10H,(H3,9,11,12); KQNHAXWTVPXGMP-UHFFFAOYSA-N |
NC(=S)NNc1ccc(F)cc1; c1cc(ccc1NNC(=S)N)F | 1-[(4-fluorophenyl)amino]thiourea |
| 43036 | U60 | 6 | C25 H28 O4 | InChI=1S/C25H28O4/c1-14-5 -10-20(16-6-7-16)23(22(14 )24(25(26)27)29-17-8-9-17 )19-11-12-21-18(15(19)2)4 -3-13-28-21/h5,10-12,16-1 7,24H,3-4,6-9,13H2,1-2H3, (H,26,27)/t24-/m0/s1; ZNMXSKRQRZHGAE-DEOSSOPVSA-N |
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](O C5CC5)C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)O C2CC2)c3ccc4c(c3C)CCCO4)C5CC5; Cc1ccc(c( c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC 5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH] (OC5CC5)C(O)=O |
(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid |
| 43037 | U61 | 2 | C23 H23 F N6 O4 | InChI=1S/C23H23FN6O4/c24- 16-8-6-15(7-9-16)17-10-29 (27-25-17)12-19-22(32)21( 23(33)20(13-31)34-19)30-1 1-18(26-28-30)14-4-2-1-3- 5-14/h1-11,19-23,31-33H,1 2-13H2/t19-,20+,21+,22-,2 3-/m0/s1; SRBNPRKOXDJHBB-NQQQLTFYSA-N |
OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C @H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5; c 1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO) O)n4cc(nn4)c5ccccc5; c1ccc(cc1)c2cn(nn2) C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O; c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H]( O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5) F)O; OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3) [CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5 |
2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol |
| 43038 | U62 CHEMBL1499110 ZINC000002650671 |
1 | C12 H8 O3 S | InChI=1S/C12H8O3S/c13-12( 14)10-5-7-6-15-9-4-2-1-3- 8(9)11(7)16-10/h1-5H,6H2, (H,13,14); ZMEWPWRPNHFDRC-UHFFFAOYSA-N |
c1ccc2c(c1)-c3c(cc(s3)C(=O)O)CO2; OC(=O) c1sc2c(COc3ccccc23)c1 |
4~{H}-thieno[3,2-c]chromene-2-carboxylic acid |
| 43039 | U63 | 0 | C12 H21 F O10 | InChI=1S/C12H21FO10/c13-5 -7(17)10(4(2-15)21-11(5)2 0)23-12-9(19)8(18)6(16)3( 1-14)22-12/h3-12,14-20H,1 -2H2/t3-,4-,5-,6-,7-,8+,9 -,10-,11-,12+/m1/s1; CHZBROHNUFSPPZ-DZGNIOAVSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[ C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)F)O)CO )O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH] (F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F )[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@ @H]1O; FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(O C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O )CO)O)O)O)O |
2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranose |
| 43040 | U64 CHEMBL4760458 |
1 | C25 H23 F2 N5 O2 S | InChI=1S/C25H23F2N5O2S/c1 -24(21-12-25(21,35-23(29) 31-24)22(33)32-6-8-34-9-7 -32)17-10-15(2-4-18(17)26 )11-19(27)20-5-3-16(13-28 )14-30-20/h2-5,10-11,14,2 1H,6-9,12H2,1H3,(H2,29,31 )/b19-11-/t21-,24+,25-/m0 /s1; VZHFJCNPAIRJSA-MYMUPAQMSA-N |
c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC 3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N; C[C@@ ]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3) c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N; CC1(C2 CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C= C(c5ccc(cn5)C#N)F; C[C]1(N=C(N)S[C]2(C[C H]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5cc c(cn5)C#N; C[C@]1([C@@H]2C[C@@]2(SC(=N1) N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(c n5)C#N)\F |
6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile |
| 43041 | U65 CHEMBL1352800 ZINC000003645794 |
1 | C13 H10 O3 S | InChI=1S/C13H10O3S/c1-15- 13(14)11-6-8-7-16-10-5-3- 2-4-9(10)12(8)17-11/h2-6H ,7H2,1H3; SSWWLCIIZQNEAE-UHFFFAOYSA-N |
COC(=O)c1sc2c(COc3ccccc23)c1; COC(=O)c1c c2c(s1)-c3ccccc3OC2 |
methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate |
| 43042 | U66 | 1 | C27 H27 N5 O2 | InChI=1S/C27H27N5O2/c28-1 4-20-5-4-18-12-26(20)34-2 2-7-6-19-2-1-3-25(23(19)1 3-22)32-11-9-24(27(32)33) 30-10-8-21-15-29-17-31(21 )16-18/h1-4,6-7,13,15,17, 20,24,26,30H,5,8-12,16H2/ t20-,24+,26?/m1/s1; GBEQWWUQNVMGMR-LLHWJCAFSA-N |
O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH] 5C#N)Cn6cncc6CCN2)cc34; c1cc2ccc3cc2c(c1 )N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C# N; O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC( =CC[C@@H]5C#N)Cn6cncc6CCN2)cc34; O=C3N4c 6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)cc c5ccc6; c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O )NCCc5cncn5CC6=CCC(C(C6)O3)C#N |
(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE; COMPOUND 66 |
| 43043 | U67 ZINC000001587829 |
0 | C6 H15 N | InChI=1S/C6H15N/c1-6(2)4- 3-5-7/h6H,3-5,7H2,1-2H3; QVIAMKXOQGCYCV-UHFFFAOYSA-N |
CC(C)CCCN | 4-methylpentan-1-amine |
| 43044 | U68 | 1 | C20 H19 N O5 | InChI=1S/C20H19NO5/c1-13( 20(22)26-18-9-6-17(7-10-1 8)21(23)24)14-3-4-16-12-1 9(25-2)8-5-15(16)11-14/h3 -13,23-24H,1-2H3/t13-/m0/ s1; DDQGDHCOPRIKDU-ZDUSSCGKSA-N |
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc 3)N(O)O; CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3c cc(cc3)N(O)O; COc1ccc2cc(ccc2c1)[CH](C)C (=O)Oc3ccc(cc3)N(O)O |
(4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate |
| 43045 | U69 | 2 | C7 H13 O4 P | InChI=1S/C7H13O4P/c8-12(9 ,10)11-6-5-7-3-1-2-4-7/h5 H,1-4,6H2,(H2,8,9,10); MQWCTBTVDHAUFQ-UHFFFAOYSA-N |
O[P](O)(=O)OCC=C1CCCC1; O=P(O)(O)OC\C=C1 \CCCC1; C1CCC(=CCOP(=O)(O)O)C1 |
2-cyclopentylideneethyl dihydrogen phosphate |
| 43046 | U6A | 4 | C5 H9 N O5 | InChI=1S/C5H9NO5/c1-2(7)3 (4(8)9)6-5(10)11/h2-3,6-7 H,1H3,(H,8,9)(H,10,11)/t2 -,3+/m1/s1; OJLPTWSLDBSLEH-GBXIJSLDSA-N |
CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(= O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O) [CH](NC(O)=O)C(O)=O |
N-carboxy-L-threonine |
| 43047 | U6B | 4 | C22 H24 N4 O2 | InChI=1S/C22H24N4O2/c23-1 4-17-3-7-19(8-4-17)18-5-1 -16(2-6-18)13-20(15-24)26 -21(27)22(25)9-11-28-12-1 0-22/h1-8,15,20,24H,9-13, 25H2,(H,26,27)/b24-15+/t2 0-/m0/s1; DARWOCJYMDFZES-UDIPQKBFSA-N |
[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N C(=O)C3(CCOCC3)N; O=C(NC(C=[N@H])Cc2ccc( c1ccc(C#N)cc1)cc2)C3(N)CCOCC3; NC1(CCOCC 1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C= N; c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3c cc(cc3)C#N; NC1(CCOCC1)C(=O)N[C@@H](Cc2c cc(cc2)c3ccc(cc3)C#N)C=N |
4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE |
| 43048 | U6C | 4 | C25 H28 N6 O | InChI=1S/C25H28N6O/c1-2-4 -19(5-3-1)16-28-22-14-21( 17-26-18-22)20-6-7-24-23( 15-20)25(30-29-24)27-8-9- 31-10-12-32-13-11-31/h1-7 ,14-15,17-18,28H,8-13,16H 2,(H2,27,29,30); APHWGSVGTCKPNA-UHFFFAOYSA-N |
c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH] 4)NCCN5CCOCC5; C(CN1CCOCC1)Nc2n[nH]c3ccc (cc23)c4cncc(NCc5ccccc5)c4; N(CCN1CCOCC1 )c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1 |
(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine |
| 43049 | U6D CHEMBL4528514 |
3 | C28 H33 F4 N3 O | InChI=1S/C28H33F4N3O/c1-1 7-10-21-20-6-4-5-7-24(20) 33-26(21)27(35(17)16-28(2 ,3)32)25-22(30)11-19(12-2 3(25)31)36-9-8-34-14-18(1 3-29)15-34/h4-7,11-12,17- 18,27,33H,8-10,13-16H2,1- 3H3/t17-,27-/m1/s1; YENNSFZGAPUOQB-XGCWNURASA-N |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C) (C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F; CC1Cc2 c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F) OCCN5CC(C5)CF)F; C[CH]1Cc2c([nH]c3ccccc2 3)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C 5)cc4F; C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N 1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F; C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3) cc4F)F)N(CC(F)(C)C)C5C |
(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline |
| 43050 | U6E CHEMBL5085127 |
2 | C16 H18 Cl N7 O S | InChI=1S/C16H18ClN7OS/c1- 8-6-26-16(20-8)23-14(25)9 -2-4-10(5-3-9)24-7-19-11- 12(18)21-15(17)22-13(11)2 4/h6-7,9-10H,2-5H2,1H3,(H 2,18,21,22)(H,20,23,25)/t 9-,10+; JIOZKGZDCQTDDN-AOOOYVTPSA-N |
Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c (N)nc(Cl)nc34)n1; Cc1csc(NC(=O)[CH]2CC[C H](CC2)n3cnc4c(N)nc(Cl)nc34)n1; Cc1csc(n 1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl |
4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide |
| 43051 | U6F | 3 | C9 H18 N2 O24 P6 | InChI=1S/C9H18N2O24P6/c12 -5-1-2-11(9(15)10-5)8-7(1 4)6(13)4(30-8)3-29-37(19, 20)32-39(23,24)34-41(27,2 8)35-40(25,26)33-38(21,22 )31-36(16,17)18/h1-2,4,6- 8,13-14H,3H2,(H,19,20)(H, 21,22)(H,23,24)(H,25,26)( H,27,28)(H,10,12,15)(H2,1 6,17,18)/t4-,6-,7-,8-/m1/ s1; NJANLGXPTVMCFP-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O) (O)OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP( =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)( O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O; O[CH]1 [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O )(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O) OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O[C@H] 1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)N2C=CC(=O)NC2=O |
5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine |
| 43052 | U6G CHEMBL4791214 |
2 | C24 H20 Cl2 N2 O2 | InChI=1S/C24H20Cl2N2O2/c2 5-20-9-7-17(8-10-20)23(29 )27-15-16-6-11-22-18(13-1 6)4-2-12-28(22)24(30)19-3 -1-5-21(26)14-19/h1,3,5-1 1,13-14H,2,4,12,15H2,(H,2 7,29); XCOPXJUWALYDIJ-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(= O)c4ccc(cc4)Cl; Clc1ccc(cc1)C(=O)NCc2ccc 3N(CCCc3c2)C(=O)c4cccc(Cl)c4; c4(ccc(C(= O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc 4)Cl |
4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide |
| 43053 | U6H CHEMBL5073844 |
2 | C24 H25 N7 O2 | InChI=1S/C24H25N7O2/c1-33 -19-4-2-3-17(13-19)28-24( 32)16-5-7-18(8-6-16)31-14 -27-20-21(25)29-22(30-23( 20)31)15-9-11-26-12-10-15 /h2-4,9-14,16,18H,5-8H2,1 H3,(H,28,32)(H2,25,29,30) /t16-,18+; JLJXNSYNQKBEKE-MAEOIBBWSA-N |
COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(n c4N)c5ccncc5; COc1cccc(NC(=O)[CH]2CC[CH] (CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1; COc1 cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N )nc(nc34)c5ccncc5)c1 |
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide |
| 43054 | U6J ZINC000087528195 |
5 | C6 H18 O24 P6 | InChI=1S/C6H18O24P6/c7-1- 2(25-31(8,9)10)4(27-33(14 ,15)16)6(29-36(23,24)30-3 5(20,21)22)5(28-34(17,18) 19)3(1)26-32(11,12)13/h1- 7H,(H,23,24)(H2,8,9,10)(H 2,11,12,13)(H2,14,15,16)( H2,17,18,19)(H2,20,21,22) /t1-,2+,3-,4-,5+,6+; FFZGWHDHUIRNPY-KXXVROSKSA-N |
O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)= O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P] (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C 1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O )O)OP(=O)(O)O)OP(=O)(O)O)O; O[C@@H]1[C@H ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H] (O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)( O)=O)[C@@H]1O[P](O)(O)=O; C1(OP(O)(=O)O) C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O) =O)OP(O)(O)=O)OP(=O)(O)O; [C@H]1([C@H](C ([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O) OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O) O |
(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
| 43055 | U6K | 1 | C20 H23 N5 O4 | InChI=1S/C20H23N5O4/c21-1 8-13-5-7-25(19(13)24-10-2 3-18)20-17(27)16(26)15(29 -20)9-28-12-4-3-11-2-1-6- 22-14(11)8-12/h1-8,10,13, 15-20,26-27H,9,21H2,(H,23 ,24)/t13-,15+,16+,17+,18+ ,19-,20+/m0/s1; ZIYBQKLKBCWPQZ-AUENAHFOSA-N |
c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC =NC5N)O)O; c1cc2ccc(cc2nc1)OC[C@@H]3[C@H ]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=N C5N)O)O; N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[ C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[ C@H]3O; N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[ CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O |
(2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol |
| 43056 | U6L | 3 | C10 H14 O2 | InChI=1S/C10H14O2/c1-2-8- 4-3-5-9(6-8)10(12)7-11/h3 -6,10-12H,2,7H2,1H3/t10-/ m0/s1; ZPNNJYNIHQZIJX-JTQLQIEISA-N |
CCc1cccc(c1)[C@H](CO)O; CCc1cccc(c1)C(CO )O; CCc1cccc(c1)[C@@H](O)CO; CCc1cccc(c1 )[CH](O)CO |
(1~{R})-1-(3-ethylphenyl)ethane-1,2-diol; SCHEMBL24015313 |
| 43057 | U6M CHEMBL472783 ZINC000014975893 |
1 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-4 -2-6(13)11-10(16)12(4)9-8 (15)7(14)5(21-9)3-20-22(1 7,18)19/h2,5,7-9,14-15H,3 H2,1H3,(H,11,13,16)(H2,17 ,18,19)/t5-,7-,8-,9-/m1/s 1; CHBBJHPQYVYKFI-ZOQUXTDFSA-N |
CC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)O)O)O; O=P(O)(O)OCC2OC( N1C(=O)NC(=O)C=C1C)C(O)C2O; CC1=CC(=O)NC (=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O; CC1=CC (=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH ](O)[CH]2O; CC1=CC(=O)NC(=O)N1[C@@H]2O[C @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
6-methyluridine 5'-(dihydrogen phosphate) |
| 43058 | U6N | 5 | C28 H27 Cl N4 O2 | InChI=1S/C28H27ClN4O2/c1- 4-6-15-33-23(5-2)24(20-13 -10-14-21(29)18(20)3)25-2 6(30-17-31-27(25)33)32-22 (28(34)35)16-19-11-8-7-9- 12-19/h7-14,17,22H,5,15-1 6H2,1-3H3,(H,34,35)(H,30, 31,32)/t22-/m1/s1; PMJJSYCWIFTUKH-JOCHJYFZSA-N |
CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O )O)c4cccc(c4C)Cl; CCc1c(c2c(ncnc2n1CC#CC )N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl; CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)= O)c2c1c4cccc(Cl)c4C; CCc1n(CC#CC)c2ncnc( N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4 C |
(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| 43059 | U6O CHEMBL3919426 |
1 | C18 H19 N3 O4 S | InChI=1S/C18H19N3O4S/c1-8 -9(2)26-17(13(8)16-19-14( 21-25-16)10-6-7-10)20-15( 22)11-4-3-5-12(11)18(23)2 4/h10H,3-7H2,1-2H3,(H,20, 22)(H,23,24); RYWRDPDRJFAYQY-UHFFFAOYSA-N |
Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc (n3)C4CC4; Cc1c(sc(c1c2nc(no2)C3CC3)NC(= O)C4=C(CCC4)C(=O)O)C; O=C(Nc1sc(C)c(C)c1 c1nc(no1)C1CC1)C=1CCCC=1C(=O)O |
2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| 43060 | U6Q CHEMBL4515659 |
1 | C24 H22 Cl N3 O2 S | InChI=1S/C24H22ClN3O2S/c1 -3-19-20(16-10-7-11-17(25 )14(16)2)21-22(26-13-27-2 3(21)31-19)28-18(24(29)30 )12-15-8-5-4-6-9-15/h4-11 ,13,18H,3,12H2,1-2H3,(H,2 9,30)(H,26,27,28)/t18-/m1 /s1; MLKUMODNHNMDBV-GOSISDBHSA-N |
CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4 cccc(c4C)Cl; CCc1c(c2c(ncnc2s1)N[C@H](Cc 3ccccc3)C(=O)O)c4cccc(c4C)Cl; CCc1sc2ncn c(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c 4C; CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O) c2c1c4cccc(Cl)c4C |
(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| 43061 | U6R | 1 | C16 H15 N3 O2 | InChI=1S/C16H15N3O2/c1-21 -12-6-4-11(5-7-12)16-14-1 3(8-9-19(16)20)17-18-15(1 4)10-2-3-10/h4-10,20H,2-3 H2,1H3; GHHDCRXXTMGWKA-UHFFFAOYSA-N |
COc1ccc(cc1)c2c-3c(nnc3ccn2O)C4CC4; COc1 ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23 |
3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine |
| 43062 | U6S CHEMBL5272860 |
2 | C22 H20 N6 O | InChI=1S/C22H20N6O/c29-22 (27-19-13-23-10-8-17(19)1 6-4-2-1-3-5-16)18-9-11-26 -28-20(14-25-21(18)28)24- 12-15-6-7-15/h1-5,8-11,13 -15,24H,6-7,12H2,(H,27,29 ); UXFHOMCAQUWAHI-UHFFFAOYSA-N |
c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC 5CC5; O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC 5CC5)cnc34; O=C(Nc1cnccc1c1ccccc1)c1ccnn 2c(cnc12)NCC1CC1 |
(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide |
| 43063 | U6T CHEMBL5089380 |
2 | C19 H19 F3 N6 O3 S | InChI=1S/C19H19F3N6O3S/c2 0-19(21,22)32(30,31)14-7- 3-12(4-8-14)27-18(29)11-1 -5-13(6-2-11)28-10-26-15- 16(23)24-9-25-17(15)28/h3 -4,7-11,13H,1-2,5-6H2,(H, 27,29)(H2,23,24,25)/t11-, 13+; QWZUCMUBFGMZFO-BJHJDKERSA-N |
c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N) S(=O)(=O)C(F)(F)F; Nc1ncnc2n(cnc12)[CH]3 CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C( F)(F)F; Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H]( CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F |
4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide |
| 43064 | U6V CHEMBL4637053 |
2 | C28 H35 F N4 O3 S | InChI=1S/C28H35FN4O3S/c29 -26-11-7-25(8-12-26)21-33 (20-16-24-9-13-27(14-10-2 4)37(31,35)36)28(34)22-32 (18-4-17-30)19-15-23-5-2- 1-3-6-23/h1-3,5-14H,4,15- 22,30H2,(H2,31,35,36); PTOFZDQATQXAPS-UHFFFAOYSA-N |
NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S] (N)(=O)=O)Cc3ccc(F)cc3; c1ccc(cc1)CCN(CC CN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc (cc3)F; C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N) (=O)=O)C(CN(CCc3ccccc3)CCCN)=O |
N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide |
| 43065 | U6W CHEMBL478640 ZINC000001596395 |
1 | C5 H6 O2 | InChI=1S/C5H6O2/c1-4-2-3- 5(6)7-4/h2H,3H2,1H3; QOTQFLOTGBBMEX-UHFFFAOYSA-N |
CC1=CCC(=O)O1 | 5-methyl-3~{H}-furan-2-one; alpha-angelica lactone |
| 43066 | U6X CHEMBL267044 DB16021 ZINC000000057008 |
1 | C15 H23 N3 O4 S | InChI=1S/C15H23N3O4S/c1-3 -18-8-4-5-11(18)10-17-15( 19)13-9-12(23(16,20)21)6- 7-14(13)22-2/h6-7,9,11H,3 -5,8,10H2,1-2H3,(H,17,19) (H2,16,20,21)/t11-/m0/s1; BGRJTUBHPOOWDU-NSHDSACASA-N |
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N; CCN1CCC[CH]1CNC(=O)c2cc(ccc2OC)[S](N)(=O )=O; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(= O)(=O)N; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC )[S](N)(=O)=O |
Levosulpiride; ~{N}-[[(2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide |
| 43067 | U6Y | 1 | C29 H41 N5 O7 | InChI=1S/C29H41N5O7/c1-17 (2)12-23(34-15-21(14-24(3 4)35)32-29(40)41-16-18-6- 4-3-5-7-18)27(38)33-22(13 -19-10-11-30-26(19)37)25( 36)28(39)31-20-8-9-20/h3- 7,17,19-23,25,36H,8-16H2, 1-2H3,(H,30,37)(H,31,39)( H,32,40)(H,33,38)/t19-,21 -,22-,23-,25+/m0/s1; CJHGCZGBAUVONS-TVLDRFKXSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2 )O)N3CC(CC3=O)NC(=O)OCc4ccccc4; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H]( C(=O)NC2CC2)O)N3C[C@H](CC3=O)NC(=O)OCc4c cccc4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C( =O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1; C C(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2cccc c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O )C(=O)NC4CC4; CC(C)C[CH](N1C[CH](CC1=O)N C(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O )[CH](O)C(=O)NC4CC4 |
benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate |
| 43068 | U6Z CHEMBL572 DB00698 ZINC000003875368 |
0 | C8 H6 N4 O5 | InChI=1S/C8H6N4O5/c13-6-4 -11(8(14)10-6)9-3-5-1-2-7 (17-5)12(15)16/h1-3H,4H2, (H,10,13,14)/b9-3+; NXFQHRVNIOXGAQ-YCRREMRBSA-N |
O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1; c1 cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O; c1cc(oc1 /C=N/N2CC(=O)NC2=O)N(=O)=O; O=C1CN(/N=C/ c2oc(cc2)[N](=O)=O)C(=O)N1 |
1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione; Nitrofurantoin |
| 43069 | U70 CHEMBL5290513 |
2 | C22 H21 Cl2 N7 S | InChI=1S/C22H21Cl2N7S/c1- 11-9-32-21(27-11)22(10-25 )13-5-6-31(8-14(13)22)16- 7-26-19-18(29-30-20(19)28 -16)12-3-2-4-15(23)17(12) 24/h2-4,7,9,13-14H,5-6,8, 10,25H2,1H3,(H,28,29,30)/ t13-,14+,22+/m1/s1; BDJJZYXDJQVPIV-QLEMLULZSA-N |
Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23) c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl; Cc1csc (n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cc cc(c6Cl)Cl)CN; Cc1csc(n1)[C@]2([C@H]3[C@ @H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl )Cl)CN; Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH] 23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl |
[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine |
| 43070 | U71 ZINC000095636532 |
1 | C6 H19 O27 P7 | InChI=1S/C6H19O27P7/c7-34 (8,9)27-1-2(28-35(10,11)1 2)4(30-37(16,17)18)6(32-4 0(25,26)33-39(22,23)24)5( 31-38(19,20)21)3(1)29-36( 13,14)15/h1-6H,(H,25,26)( H2,7,8,9)(H2,10,11,12)(H2 ,13,14,15)(H2,16,17,18)(H 2,19,20,21)(H2,22,23,24)/ t1-,2-,3-,4+,5-,6-/m0/s1; UPHPWXPNZIOZJL-CNWJWELYSA-N |
O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@ @H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O )(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O) (O)=O; C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O )=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(= O)O)OP(O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[ P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O )(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH] 1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)O P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O )OP(=O)(O)O)OP(=O)(O)O; [C@H]1([C@H](C([ C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP( =O)(O)O |
(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
| 43071 | U72 | 4 | C12 H15 N3 | InChI=1S/C12H15N3/c1-14-8 -10-5-2-4-9-6-3-7-15(11(9 )10)12(14)13/h2,4-5,13H,3 ,6-8H2,1H3/b13-12+; STPBYFBWXRKLRN-OUKQBFOZSA-N |
[H]/N=C/1\N(Cc2cccc3c2N1CCC3)C; CN1Cc2cc cc3CCCN(C1=N)c23; CN1Cc2cccc3c2N(C1=N)CC C3 |
2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine; 3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine |
| 43072 | U73 DB08677 |
1 | C13 H15 N3 O S | InChI=1S/C13H15N3OS/c1-9( 2)11-8-15-13(18-11)16-12( 17)6-10-4-3-5-14-7-10/h3- 5,7-9H,6H2,1-2H3,(H,15,16 ,17); WQZOOPQQADNJEG-UHFFFAOYSA-N |
CC(C)c1sc(NC(=O)Cc2cccnc2)nc1; CC(C)c1cn c(s1)NC(=O)Cc2cccnc2; O=C(\N=C1/SC(=CN1) C(C)C)Cc2cccnc2 |
N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE |
| 43073 | U74 CHEMBL5556711 |
1 | C16 H15 N3 O | InChI=1S/C16H15N3O/c1-20- 12-6-4-10(5-7-12)15-14-13 (8-9-17-15)18-19-16(14)11 -2-3-11/h4-9,11H,2-3H2,1H 3,(H,18,19); MDGTTXDVZGRPBW-UHFFFAOYSA-N |
COc1ccc(cc1)c2c3c(ccn2)[nH]nc3C4CC4; COc 1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23 |
3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine |
| 43074 | U75 CHEMBL3828771 ZINC000584905714 |
5 | C23 H22 N4 O3 | InChI=1S/C23H22N4O3/c1-3- 20-19(21(24)27-23(25)26-2 0)6-4-5-14-11-17(13-18(12 -14)30-2)15-7-9-16(10-8-1 5)22(28)29/h7-13H,3,5H2,1 -2H3,(H,28,29)(H4,24,25,2 6,27); VLQRVOAJCWFFQG-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc( cc3)C(O)=O; CCc1c(c(nc(n1)N)N)C#CCc2cc(c c(c2)OC)c3ccc(cc3)C(=O)O |
4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid; 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid; UCP1175 |
| 43075 | U76 | 1 | C30 H41 F2 N5 O7 | InChI=1S/C30H41F2N5O7/c1- 16(2)9-24(28(41)36-23(12- 18-7-8-33-27(18)40)26(39) 29(42)34-21-3-4-21)37-14- 22(5-6-25(37)38)35-30(43) 44-15-17-10-19(31)13-20(3 2)11-17/h10-11,13,16,18,2 1-24,26,39H,3-9,12,14-15H 2,1-2H3,(H,33,40)(H,34,42 )(H,35,43)(H,36,41)/t18-, 22-,23-,24-,26+/m0/s1; NMYLRAOUIBCXHJ-PPCGFTSFSA-N |
CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc (F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@@H](O)C(=O)NC4CC4; CC(C)C[CH](N1C[CH] (CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH ](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4; CC(C )CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N 3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F; CC(C) C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@ H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)O Cc4cc(cc(c4)F)F; O=C1NCCC1CC(NC(=O)C(CC( C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C (O)C(=O)NC1CC1 |
(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate |
| 43076 | U77 CHEMBL4633714 |
3 | C26 H31 N3 O6 S | InChI=1S/C26H31N3O6S/c27- 36(33,34)24-10-8-22(9-11- 24)13-17-29(19-23-7-4-18- 35-23)25(30)20-28(16-14-2 6(31)32)15-12-21-5-2-1-3- 6-21/h1-11,18H,12-17,19-2 0H2,(H,31,32)(H2,27,33,34 ); VOLPYGCWCBVKEI-UHFFFAOYSA-N |
c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c c2)S(=O)(=O)N)Cc3ccco3; c1c(ccc(c1)CCN(C (CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N) (=O)=O; N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C (=O)CN(CCC(O)=O)CCc3ccccc3)cc1 |
N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine |
| 43077 | U78 ZINC000058289717 |
2 | C11 H15 N O | InChI=1S/C11H15NO/c1-9-5- 3-4-6-11(9)7-8-12-10(2)13 /h3-6H,7-8H2,1-2H3,(H,12, 13); OAMCTZZCYXDSLI-UHFFFAOYSA-N |
Cc1ccccc1CCNC(=O)C; CC(=O)NCCc1ccccc1C | ~{N}-[2-(2-methylphenyl)ethyl]ethanamide |
| 43078 | U79 | 2 | C44 H38 N8 O5 S2 | InChI=1S/C44H38N8O5S2/c1- 24-6-19-35(41-38(24)33(21 -45)23-46-41)51-59(55,56) 34-17-7-28(8-18-34)22-47- 43(54)32-15-11-30(12-16-3 2)29-9-13-31(14-10-29)40- 39-25(2)26(3)58-44(39)52- 27(4)49-50-42(52)36(48-40 )20-37(53)57-5/h6-19,23,3 6,46,51H,20,22H2,1-5H3,(H ,47,54)/t36-/m0/s1; HHSZFSOLNUHGMP-BHVANESWSA-N |
Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc( cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H] (c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC; Cc1 ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3 )CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc( n7-c8c6c(c(s8)C)C)C)CC(=O)OC; COC(=O)C[C @@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4cc c(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N )c7c(C)c(C)sc7n8c(C)nnc18; COC(=O)C[CH]1 N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4 )[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c( C)c(C)sc7n8c(C)nnc18 |
methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate |
| 43079 | U7A CHEMBL4649113 |
1 | C29 H34 N4 O3 S | InChI=1S/C29H34N4O3S/c30- 19-7-20-32(21-16-25-8-3-1 -4-9-25)24-29(34)33(22-17 -26-10-5-2-6-11-26)23-18- 27-12-14-28(15-13-27)37(3 1,35)36/h1-6,8-15H,7,16-1 8,20-24H2,(H2,31,35,36); XZPNEWBDLFUWEA-UHFFFAOYSA-N |
c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)C Cc3ccc(cc3)S(=O)(=O)N; N[S](=O)(=O)c1ccc (CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3 )cc1; c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC #N)=O)CCc3ccccc3)S(N)(=O)=O |
N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide |
| 43080 | U7B CHEMBL3236427 ZINC000013516753 |
0 | C9 H12 F2 N3 O7 P | InChI=1S/C9H12F2N3O7P/c10 -9(11)6(15)4(3-20-22(17,1 8)19)21-7(9)14-2-1-5(12)1 3-8(14)16/h1-2,4,6-7,15H, 3H2,(H2,12,13,16)(H2,17,1 8,19)/t4-,6-,7-/m1/s1; KNTREFQOVSMROS-QPPQHZFASA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)( O)=O)[C@@H](O)C2(F)F; C1=CN(C(=O)N=C1N)C 2C(C(C(O2)COP(=O)(O)O)O)(F)F; NC1=NC(=O) N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)C 2(F)F; C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([ C@H](O2)COP(=O)(O)O)O)(F)F |
2'-deoxy-2'2'-difluorodeoxycytidine; [(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
| 43081 | U7C CHEMBL5014569 ZINC000000409012 |
1 | C12 H8 N2 O3 | InChI=1S/C12H8N2O3/c15-12 (16)10-5-11(17-14-10)8-6- 13-9-4-2-1-3-7(8)9/h1-6,1 3H,(H,15,16); LTJHKDMGKKYAIF-UHFFFAOYSA-N |
OC(=O)c1cc(on1)c2c[nH]c3ccccc23; c1ccc2c (c1)c(c[nH]2)c3cc(no3)C(=O)O |
5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid |
| 43082 | U7D CHEMBL2134995 ZINC000000383396 |
0 | C14 H12 F3 N3 S | InChI=1S/C14H12F3N3S/c1-9 -5-6-18-12(7-9)20-13(21)1 9-11-4-2-3-10(8-11)14(15, 16)17/h2-8H,1H3,(H2,18,19 ,20,21); FSUJUFLZGYFLEM-UHFFFAOYSA-N |
Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F; Cc 1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1 |
1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea; CHEMBL2134995 |
| 43083 | U7E ZINC000095221676 |
1 | C7 H7 N5 O2 S | InChI=1S/C7H7N5O2S/c8-15( 13,14)6-3-1-2-5(4-6)7-9-1 1-12-10-7/h1-4H,(H2,8,13, 14)(H,9,10,11,12); BIOBAIFFWOWFPU-UHFFFAOYSA-N |
N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2; c1cc(c c(c1)S(=O)(=O)N)c2[nH]nnn2 |
5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE |
| 43084 | U7F | 2 | C13 H17 F3 N O4 P | InChI=1S/C13H17F3NO4P/c1- 8(2)7-11(22(19,20)21)12(1 8)17-10-5-3-9(4-6-10)13(1 4,15)16/h3-6,8,11H,7H2,1- 2H3,(H,17,18)(H2,19,20,21 )/t11-/m1/s1; ORECNCXKBPLBGJ-LLVKDONJSA-N |
CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P] (O)(O)=O; CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F )F)P(=O)(O)O; CC(C)C[C@H](C(=O)Nc1ccc(cc 1)C(F)(F)F)P(=O)(O)O; CC(C)C[CH](C(=O)Nc 1ccc(cc1)C(F)(F)F)[P](O)(O)=O |
[(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid |
| 43085 | U7G CHEMBL4633807 |
1 | C26 H34 N4 O4 S | InChI=1S/C26H34N4O4S/c27- 15-5-16-29(17-13-22-6-2-1 -3-7-22)21-26(31)30(20-24 -8-4-19-34-24)18-14-23-9- 11-25(12-10-23)35(28,32)3 3/h1-4,6-12,19H,5,13-18,2 0-21,27H2,(H2,28,32,33); UAMDHZJOGXWLGH-UHFFFAOYSA-N |
c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S (=O)(=O)N)Cc3ccco3; NCCCN(CCc1ccccc1)CC( =O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3; c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)C c3occc3)S(N)(=O)=O |
N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide |
| 43086 | U7H | 4 | C27 H29 N5 O2 | InChI=1S/C27H29N5O2/c1-20 -24(21-7-4-3-5-8-21)18-32 (29-20)19-27(2,34)26(33)3 1-15-13-30(14-16-31)25-10 -6-9-22-17-28-12-11-23(22 )25/h3-12,17-18,34H,13-16 ,19H2,1-2H3/t27-/m0/s1; NIAOQHXCKBVCFC-MHZLTWQESA-N |
Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4c nccc34)cc1c5ccccc5; Cc1nn(C[C](C)(O)C(=O )N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5; C c1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3ccc c4c3ccnc4)O)c5ccccc5; Cc1c(cn(n1)CC(C)(C (=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5 |
2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one; (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one |
| 43087 | U7I CHEMBL510394 ZINC000040380308 |
3 | C10 H13 F N2 O5 | InChI=1S/C10H13FN2O5/c1-1 0(11)7(16)5(4-14)18-8(10) 13-3-2-6(15)12-9(13)17/h2 -3,5,7-8,14,16H,4H2,1H3,( H,12,15,17)/t5-,7-,8-,10- /m1/s1; ARKKGZQTGXJVKW-VPCXQMTMSA-N |
CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F; C[C]1 (F)[CH](O)[CH](CO)O[CH]1N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F; C[ C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O )CO)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO)O[C @H]1N2C=CC(=O)NC2=O |
2'-deoxy-2'-fluoro-2'-methyluridine; PSI-6206 |
| 43088 | U7J CHEMBL4642599 |
2 | C32 H35 N3 O5 S | InChI=1S/C32H35N3O5S/c33- 41(39,40)30-14-11-26(12-1 5-30)17-21-35(23-27-10-13 -28-8-4-5-9-29(28)22-27)3 1(36)24-34(20-18-32(37)38 )19-16-25-6-2-1-3-7-25/h1 -15,22H,16-21,23-24H2,(H, 37,38)(H2,33,39,40); PYCJQGYVMKZBRZ-UHFFFAOYSA-N |
c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c c2)S(=O)(=O)N)Cc3ccc4ccccc4c3; N[S](=O)( =O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC (O)=O)CCc4ccccc4)cc1; C(=O)(N(Cc2ccc1ccc cc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4cccc c4)CCC(O)=O |
N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine |
| 43089 | U7K | 4 | C27 H29 N5 O2 S | InChI=1S/C27H29N5O2S/c1-2 7(34,18-29-26-32-12-4-7-1 9-5-3-9-23(35-26)24(19)32 )25(33)31-15-13-30(14-16- 31)22-8-2-6-20-17-28-11-1 0-21(20)22/h2-3,5-6,8-11, 17,34H,4,7,12-16,18H2,1H3 /b29-26+/t27-/m0/s1; QZFUDKGJJOEDLX-PTRKPBRWSA-N |
CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(C C4)c5cccc6c5ccnc6)O; C[C@](C/N=C/1\N2CCC c3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5c cnc6)O; C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C (=O)N4CCN(CC4)c5cccc6cnccc56; C[C](O)(CN =C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5ccc c6cnccc56 |
(E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one; (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one |
| 43090 | U7L | 2 | C14 H12 N2 O4 | InChI=1S/C14H12N2O4/c1-16 -6-9(8-4-2-3-5-11(8)16)13 -10(7-17)12(14(18)19)15-2 0-13/h2-6,17H,7H2,1H3,(H, 18,19); JJKVKHLXSDXTKH-UHFFFAOYSA-N |
Cn1cc(c2c1cccc2)c3c(c(no3)C(=O)O)CO; Cn1 cc(c2onc(C(O)=O)c2CO)c3ccccc13 |
4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid |
| 43091 | U7M | 2 | C11 H17 N3 O3 S | InChI=1S/C11H17N3O3S/c1-2 -3-8-13-11(15)14-9-4-6-10 (7-5-9)18(12,16)17/h4-7H, 2-3,8H2,1H3,(H2,12,16,17) (H2,13,14,15); KRWAZLNUJVEUNK-UHFFFAOYSA-N |
CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCCCNC( =O)Nc1ccc(cc1)[S](N)(=O)=O |
1-butyl-3-(4-sulfamoylphenyl)urea; 4-(3-butylureido)benzenesulfonamide |
| 43092 | U7O | 1 | C18 H22 N4 O3 | InChI=1S/C18H22N4O3/c1-9( 2)22-15-10(3)12(7-8-13(15 )20(5)18(22)25)16(23)14-1 1(4)19-21(6)17(14)24/h7-9 ,24H,1-6H3; HRHBRYPNLOMYFW-UHFFFAOYSA-N |
CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C )nn(C)c3O; Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C (=O)c3c(nn(c3O)C)C |
5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one |
| 43093 | U7P CHEMBL132778 ZINC000003932545 |
4 | C24 H29 N O | InChI=1S/C24H29NO/c1-23-1 1-9-18(26)14-17(23)5-6-19 -21-8-7-20(16-4-3-13-25-1 5-16)24(21,2)12-10-22(19) 23/h3-4,7,13-15,19,21-22H ,5-6,8-12H2,1-2H3/t19-,21 -,22-,23-,24+/m0/s1; GYJZZAJJENTSTP-NHFPKVKZSA-N |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@] 4([C@H]3CC=C4c5cccnc5)C; C[C]12CCC(=O)C= C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc 5; C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=C C(=O)CC4)CC5)C; CC12CCC(=O)C=C1CCC3C2CCC 4(C3CC=C4c5cccnc5)C; C[C@]12CCC(=O)C=C1C C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5c ccnc5 |
(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one; 3-keto-delta4-abiraterone analog |
| 43094 | U7Q CHEMBL5094611 |
1 | C15 H10 F4 N2 | InChI=1S/C15H10F4N2/c16-1 2-5-3-11(4-6-12)2-1-8-20- 13-7-9-21-14(10-13)15(17, 18)19/h3-7,9-10H,8H2,(H,2 0,21); LOCKKGFITVJYKW-UHFFFAOYSA-N |
c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F; Fc1c cc(cc1)C#CCNc2ccnc(c2)C(F)(F)F |
~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine |
| 43095 | U7R | 1 | C22 H21 F N4 O4 S | InChI=1S/C22H21FN4O4S/c1- 26-12-19(18-11-15(32(3,29 )30)5-7-21(18)31-2)17-10- 14(4-6-16(17)22(26)28)20- 13-27(9-8-23)25-24-20/h4- 7,10-13H,8-9H2,1-3H3; UPJSJOPWDGOEFC-UHFFFAOYSA-N |
FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3 OC)S(C)(=O)=O)c2c1; COc1ccc(cc1C2=CN(C)C (=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O ; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc (ccc4OC)S(=O)(=O)C |
(4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one |
| 43096 | U7S CHEMBL1631216 ZINC000003821131 |
1 | C20 H21 Br F N3 O S | InChI=1S/C20H21BrFN3OS/c1 -12-17(27-20(13(2)22)19(1 2)21)11-23-8-5-9-24-18-10 -16(26)14-6-3-4-7-15(14)2 5-18/h3-4,6-7,10,23H,2,5, 8-9,11H2,1H3,(H2,24,25,26 ); BGJMKHPWCFXMOW-UHFFFAOYSA-N |
Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccc cc3N2; c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)= O)cccc2)s3)C)\C(=C)F; Cc1c(Br)c(sc1CNCCC NC2=CC(=O)c3ccccc3N2)C(F)=C |
2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one |
| 43097 | U7T | 0 | C12 H14 N5 O6 P | InChI=1S/C12H14N5O6P/c18- 6-3-8(23-7(6)4-22-24(20)2 1)17-11-9(15-12(17)19)10- 13-1-2-16(10)5-14-11/h1-2 ,5-8,18,20-21H,3-4H2,(H,1 5,19)/t6-,7+,8+/m0/s1; RDYCXWJDONFONO-XLPZGREQSA-N |
O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nc cn4cnc23; c1cn2cnc3c(c2n1)NC(=O)N3[C@H]4 C[C@@H]([C@H](O4)COP(O)O)O; c1cn2cnc3c(c 2n1)NC(=O)N3C4CC(C(O4)COP(O)O)O; O[C@H]1 C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn 4cnc23 |
[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite; 7,8-dihydro-8-oxo-1,N6-ethenoadenine |
| 43098 | U7U | 3 | C10 H18 Mn Mo6 O24 | InChI=1S/2C5H9O3.Mn.6Mo.1 8O/c2*1-5(2-6,3-7)4-8;;;; ;;;;;;;;;;;;;;;;;;;;;/h2* 2-4H2,1H3;;;;;;;;;;;;;;;; ;;;;;;;;;/q2*+6;;;;;;;;;; ;;;;12*-1; MAWUAWMKVXEIFO-UHFFFAOYSA-N |
CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([ O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[ O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo] 3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O- ])C)([O-])[O-])([O-])[O-])([O-])[O-]; CC 12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([ O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13 ([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo] %16([O-])([O-])(O[Mo]9([O-])([O-])(O%10) [O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13% 14)[O++]8%15C2 |
Mn-Mo(6)-O(24)-C(10) cluster; methyl-functionalised Anderson-Evans polyoxometalate |
| 43099 | U7V CHEMBL1257051 DB14569 ZINC000043100956 |
0 | C17 H15 F N6 O3 | InChI=1S/C17H15FN6O3/c1-2 3-21-16(20-22-23)15-5-2-1 0(7-19-15)13-4-3-11(6-14( 13)18)24-8-12(9-25)27-17( 24)26/h2-7,12,25H,8-9H2,1 H3/t12-/m1/s1; XFALPSLJIHVRKE-GFCCVEGCSA-N |
Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4= O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c( F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc( cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O) CO |
Tedizolid; torezolid; Sivextro, TR-700 |
| 43100 | U7W ZINC000054748646 |
1 | C16 H16 N4 O S | InChI=1S/C16H16N4OS/c1-11 -12-7-9-22-15(12)6-8-19(1 1)16(21)10-20-14-5-3-2-4- 13(14)17-18-20/h2-5,7,9,1 1H,6,8,10H2,1H3/t11-/m0/s 1; IIZZXFYIZNJNIS-NSHDSACASA-N |
C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34 ; C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34 ; C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3; CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3 |
2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone |
| 43101 | U7X CHEMBL5560496 |
1 | C24 H19 F2 N5 O2 | InChI=1S/C24H19F2N5O2/c1- 30-12-15-10-14(4-9-19(15) 29-30)18-11-20-22(21(28-2 7-20)13-2-3-13)31(23(18)3 2)16-5-7-17(8-6-16)33-24( 25)26/h4-13,24H,2-3H2,1H3 ,(H,27,28); QEASMQZYZCGOSA-UHFFFAOYSA-N |
Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C 3=O)c6ccc(OC(F)F)cc6; Cn1cc2cc(ccc2n1)C3 =Cc4c(c([nH]n4)C5CC5)N(C3=O)c6ccc(cc6)OC (F)F |
4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
| 43102 | U7Y | 0 | C17 H15 F N6 O3 | InChI=1S/C17H15FN6O3/c1-2 3-16(20-21-22-23)15-5-2-1 0(7-19-15)13-4-3-11(6-14( 13)18)24-8-12(9-25)27-17( 24)26/h2-7,12,25H,8-9H2,1 H3/t12-/m1/s1; WFAZKGCKGCUHAN-GFCCVEGCSA-N |
c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO) F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn 1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O) CO |
Tedizolid isomer; (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one |
| 43103 | U7Z CHEMBL4632436 |
1 | C18 H18 Cl N3 O4 S | InChI=1S/C18H18ClN3O4S/c1 9-16-4-2-1-3-15(16)18(24) 22-11-9-21(10-12-22)17(23 )13-5-7-14(8-6-13)27(20,2 5)26/h1-8H,9-12H2,(H2,20, 25,26); ZWAGEDFCAJXKDS-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(= O)c3ccccc3Cl; c1ccc(c(c1)C(=O)N2CCN(CC2) C(=O)c3ccc(cc3)S(=O)(=O)N)Cl |
4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide; 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative |
| 43104 | U81 CHEMBL4297370 DB12262 ZINC000043173277 |
1 | C19 H19 Br2 N3 O2 S | InChI=1S/C19H19Br2N3O2S/c 20-11-8-12-14(2-6-26-18(1 2)13(21)9-11)22-4-1-5-23- 17-10-16(25)19-15(24-17)3 -7-27-19/h3,7-10,14,22H,1 -2,4-6H2,(H2,23,24,25)/t1 4-/m1/s1; NNTYBKTXMKBRFA-CQSZACIVSA-N |
c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc( cc4Br)Br; Brc1cc(Br)c2OCC[C@@H](NCCCNC3= CC(=O)c4sccc4N3)c2c1; c1csc2c1NC(=CC2=O) NCCCNC3CCOc4c3cc(cc4Br)Br; Brc1cc(Br)c2O CC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1; c1( Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs 4)=O |
5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one |
| 43105 | U82 CHEMBL4777288 |
1 | C20 H19 N3 O | InChI=1S/C20H19N3O/c1-20( 2,3)15-6-4-13(5-7-15)16-1 2-24-18-9-8-17(23-19(16)1 8)14-10-21-22-11-14/h4-12 H,1-3H3,(H,21,22); OOLXXVMFVSTNLJ-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH] nc4; CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4 c[nH]nc4 |
3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine; 3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine |
| 43106 | U83 | 1 | C37 H44 Cl N O8 S | InChI=1S/C37H44ClNO8S/c1- 44-30-17-15-24(21-31(30)4 5-2)14-16-29(26-11-8-12-2 7(22-26)46-23-34(40)41)47 -37(43)28-13-6-7-20-39(28 )36(42)35(25-9-4-3-5-10-2 5)32-18-19-33(38)48-32/h8 ,11-12,15,17-19,21-22,25, 28-29,35H,3-7,9-10,13-14, 16,20,23H2,1-2H3,(H,40,41 )/t28-,29+,35+/m0/s1; GTUUVVDLKBPWFG-JVLQLMMJSA-N |
COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4 )Cl)C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2 CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5c ccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)CCC (c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C (c4ccc(s4)Cl)C5CCCCC5; COc1ccc(CC[C@@H]( OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c 4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC |
2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| 43107 | U85 CHEMBL1963130 ZINC000102947691 |
2 | C26 H26 N7 | InChI=1S/C26H26N7/c1-31(2 )23-11-13-32(14-12-23)15- 19-3-7-21(8-4-19)22-9-5-2 0(6-10-22)16-33-18-30-25( 27)24-26(33)29-17-28-24/h 3-14,17-18H,15-16,27H2,1- 2H3/q+1; YZNBHTPOBJOYMF-UHFFFAOYSA-N |
CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)C n4cnc(c-5ncnc45)N; N1=C2C(N=C1)=C(N=CN2C c5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5) N; CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc (N)c5ncnc45)cc3)cc1 |
1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium |
| 43108 | U86 CHEMBL5499545 |
2 | C20 H20 N4 O2 | InChI=1S/C20H20N4O2/c1-2- 17-16(18(21)24-20(22)23-1 7)10-12-6-8-13(9-7-12)14- 4-3-5-15(11-14)19(25)26/h 3-9,11H,2,10H2,1H3,(H,25, 26)(H4,21,22,23,24); SVZPEOABUWMNSO-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O )=O; CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc (c3)C(=O)O |
3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
| 43109 | U87 | 1 | C26 H34 Cl2 N8 O5 | InChI=1S/C26H34Cl2N8O5/c2 7-16-4-3-14-13(8-31-9-15( 14)19(16)28)2-1-6-35(7-5- 17(29)26(39)40)10-18-21(3 7)22(38)25(41-18)36-12-34 -20-23(30)32-11-33-24(20) 36/h3-4,11-13,17-18,21-22 ,25,31,37-38H,1-2,5-10,29 H2,(H,39,40)(H2,30,32,33) /t13-,17-,18+,21+,22+,25+ /m0/s1; LJUSEDZPCVZRMF-RYHYOYCJSA-N |
c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C (C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl; N[CH]( CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O) =O; C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc 2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O ; c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C( =O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4c nc5c4ncnc5N)O)O)Cl)Cl; N[C@@H](CCN(CCC[C @H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([ C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine |
| 43110 | U88 CHEMBL4065457 ZINC000012471766 |
11 | C3 H2 N2 O2 S | InChI=1S/C3H2N2O2S/c6-5(7 )3-1-4-2-8-3/h1-2H; VVVCJCRUFSIVHI-UHFFFAOYSA-N |
c1c(scn1)N(=O)=O; O=[N](=O)c1scnc1 | 5-nitro-1,3-thiazole; halicin |
| 43111 | U89 ZINC000040331395 |
2 | C27 H38 N7 O12 P S | InChI=1S/C27H38N7O12PS/c2 8-23-18(25(40)33-27(29)32 -23)4-3-12-34(21(36)15-48 -14-20(35)30-11-1-2-13-46 -47(43,44)45)17-7-5-16(6- 8-17)24(39)31-19(26(41)42 )9-10-22(37)38/h5-8,19H,1 -4,9-15H2,(H,30,35)(H,31, 39)(H,37,38)(H,41,42)(H2, 43,44,45)(H5,28,29,32,33, 40)/t19-/m0/s1; WIBNWPBCQGWSJV-IBGZPJMESA-N |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2 =C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O )(O)O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCC O[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC( O)=O)C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)N[C @@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O )N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O; O=C1C (=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O )CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O )O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P ](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O) C(O)=O)C(=O)N1)N |
N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID |
| 43112 | U8B | 6 | C22 H29 N5 O9 S2 | InChI=1S/C22H29N5O9S2/c23 -13(18(33)34)6-7-15(29)25 -14(17(32)24-9-16(30)31)1 0-38-22(8-12-4-2-1-3-5-12 )20(36)26-21(37,11-28)19( 35)27-22/h1-5,13-14,28,37 H,6-11,23H2,(H,24,32)(H,2 5,29)(H,26,36)(H,27,35)(H ,30,31)(H,33,34)/t13-,14- ,21+,22+/m0/s1; BVLPJUGYSWKCGB-HCIHMXRSSA-N |
c1ccc(cc1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO) S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H]( C(=O)O)N; N[CH](CCC(=O)N[CH](CS[C]1(Cc2c cccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)= O)C(O)=O; c1ccc(cc1)CC2(C(=O)NC(C(=O)N2) (CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O )N; N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2c cccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O) =O)C(O)=O |
(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
| 43113 | U8C | 1 | C37 H45 N O8 S | InChI=1S/C37H45NO8S/c1-43 -31-19-17-25(22-32(31)44- 2)16-18-30(27-12-8-13-28( 23-27)45-24-34(39)40)46-3 7(42)29-14-6-7-20-38(29)3 6(41)35(33-15-9-21-47-33) 26-10-4-3-5-11-26/h8-9,12 -13,15,17,19,21-23,26,29- 30,35H,3-7,10-11,14,16,18 ,20,24H2,1-2H3,(H,39,40)/ t29-,30+,35+/m0/s1; YHWSKQSORLKYDT-CMKKOEAFSA-N |
COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4cccs4) C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2CCCC N2C(=O)[CH](C3CCCCC3)c4sccc4)c5cccc(OCC( O)=O)c5)cc1OC; COc1ccc(CC[C@@H](OC(=O)[C @@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c 5cccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)C CC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O )C(c4cccs4)C5CCCCC5 |
2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| 43114 | U8D CHEMBL146186 ZINC000001543374 |
4 | C22 H27 N2 O5 P | InChI=1S/C22H27N2O5P/c1-2 -20-19(14-22(23)25)18-13- 17(29-11-6-12-30(26,27)28 )9-10-21(18)24(20)15-16-7 -4-3-5-8-16/h3-5,7-10,13H ,2,6,11-12,14-15H2,1H3,(H 2,23,25)(H2,26,27,28); OPWQYOUZRHDKBR-UHFFFAOYSA-N |
CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc 3c1CC(N)=O; CCc1c(c2cc(ccc2n1Cc3ccccc3)O CCCP(=O)(O)O)CC(=O)N; O=P(O)(O)CCCOc1cc2 c(cc1)n(c(c2CC(=O)N)CC)Cc3ccccc3 |
(3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid |
| 43115 | U8E CHEMBL5561157 |
1 | C23 H19 F2 N3 O3 | InChI=1S/C23H19F2N3O3/c1- 30-16-8-4-13(5-9-16)18-12 -19-21(20(27-26-19)14-2-3 -14)28(22(18)29)15-6-10-1 7(11-7-15)31-23(24)25/h4- 12,14,23H,2-3H2,1H3,(H,26 ,27); JTWWXAUUAZCEKL-UHFFFAOYSA-N |
COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O) c5ccc(OC(F)F)cc5; COc1ccc(cc1)C2=Cc3c(c( [nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F |
4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
| 43116 | U8G | 0 | C14 H23 N3 O4 Rh | InChI=1S/C14H23N3O4.Rh/c1 -14(2,3)21-13(19)15-11(12 (18)20-6)7-10-8-16(4)9-17 (10)5;/h8,11H,7H2,1-6H3,( H,15,19);; UQXOBHGZUZGMJH-UHFFFAOYSA-N |
c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C )(C)C)=O; CC(C)(C)OC(=O)NC(CC1=C[N](=C(N 1C)[Rh])C)C(=O)OC; COC(=O)C(Cc1c[n](C)c( [Rh])n1C)NC(=O)OC(C)(C)C |
(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium |
| 43117 | U8H | 1 | C11 H11 N3 O S2 | InChI=1S/C11H11N3OS2/c1-1 5-8-4-2-7(3-5-8)6-9-10(16 )12-11(17)14-13-9/h2-5H,6 H2,1H3,(H2,12,14,16,17); DLNZPTRAPJQNLR-UHFFFAOYSA-N |
COc1ccc(cc1)CC1=NNC(=S)NC1=S; COc1ccc(CC 2=NNC(=S)NC2=S)cc1; COc1ccc(cc1)CC2=NNC( =S)NC2=S |
6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione |
| 43118 | U8I CHEMBL5499843 |
2 | C20 H20 N4 O2 | InChI=1S/C20H20N4O2/c1-2- 17-16(18(21)24-20(22)23-1 7)11-12-4-3-5-15(10-12)13 -6-8-14(9-7-13)19(25)26/h 3-10H,2,11H2,1H3,(H,25,26 )(H4,21,22,23,24); HYEFEHCIXMVHSP-UHFFFAOYSA-N |
CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C (=O)O; CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc( cc3)C(O)=O |
4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
| 43119 | U8J | 1 | C20 H21 N7 O | InChI=1S/C20H21N7O/c1-3-1 0-27-12-14(11-23-27)17-16 -8-9-22-18(16)26-20(25-17 )24-15-6-4-13(5-7-15)19(2 8)21-2/h4-9,11-12H,3,10H2 ,1-2H3,(H,21,28)(H2,22,24 ,25,26); FLBLXKNWKAGVEB-UHFFFAOYSA-N |
c1(ccc(C(=O)NC)cc1)Nc2nc(c3c(n2)ncc3)c4c n(CCC)nc4; CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C (=O)NC)nc4[nH]ccc24; CCCn1cc(cn1)c2c3cc[ nH]c3nc(n2)Nc4ccc(cc4)C(=O)NC |
N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide |
| 43120 | U8K | 1 | C12 H10 N2 O4 S | InChI=1S/C12H10N2O4S/c15- 12(16)11-10(7-4-8-13-11)1 4-19(17,18)9-5-2-1-3-6-9/ h1-8,14H,(H,15,16); HOBWUTFQJLTDSS-UHFFFAOYSA-N |
OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2; c1cc c(cc1)S(=O)(=O)Nc2cccnc2C(=O)O |
3-(phenylsulfonylamino)pyridine-2-carboxylic acid |
| 43121 | U8L | 1 | C30 H23 N O5 | InChI=1S/C30H23NO5/c1-17- 15-25(36-2)18-9-5-3-4-6-1 2-22(26(17)21(18)16-32)31 -23-13-14-24(33)28-27(23) 29(34)19-10-7-8-11-20(19) 30(28)35/h7-8,10-11,13-16 ,18,21-22,31,33H,3-4H2,1- 2H3/t18-,21-,22-/m0/s1; NLNOIBOHBHXKKN-NYVOZVTQSA-N |
CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C( =C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O; C OC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C (=O)c34)C#CCCC#C[CH]1[CH]2C=O)C; COC1=CC (=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O) c34)C#CCCC#C[C@H]1[C@@H]2C=O)C; CC1=C2C( C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O )c5ccccc5C4=O)O; Oc1ccc(NC2C#CCCC#CC3C(= CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O |
(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde |
| 43122 | U8M | 0 | C11 H9 F2 N5 | InChI=1S/C11H9F2N5/c12-6- 2-1-3-7(10(6)13)17-18-8-4 -5-9(14)16-11(8)15/h1-5H, (H4,14,15,16); KBEPGXDKUHLALK-UHFFFAOYSA-N |
c1cc(c(c(c1)F)F)N=Nc2ccc(nc2N)N; Nc1ccc( N=Nc2cccc(F)c2F)c(N)n1; n1c(ccc(c1N)/N=N \c2cccc(F)c2F)N |
3-[(Z)-(2,3-difluorophenyl)diazenyl]pyridine-2,6-diamine |
| 43123 | U8N ZINC000100038324 |
1 | C9 H7 N O2 | InChI=1S/C9H7NO2/c11-8-5- 10-9(12)7-4-2-1-3-6(7)8/h 1-5,11H,(H,10,12); KOJRWXLHYKLCFJ-UHFFFAOYSA-N |
c1ccc2c(c1)C(=CNC2=O)O; OC1=CNC(=O)c2ccc cc12 |
4-oxidanyl-2~{H}-isoquinolin-1-one |
| 43124 | U8O ZINC000072482101 |
2 | C6 H5 N3 S | InChI=1S/C6H5N3S/c7-5-4-2 -1-3-8-6(4)10-9-5/h1-3H,( H2,7,9); NVOYVQKFZVOHPB-UHFFFAOYSA-N |
Nc1nsc2ncccc12; c1cc2c(nsc2nc1)N | [1,2]thiazolo[5,4-b]pyridin-3-amine |
| 43125 | U8P | 1 | C27 H30 N8 O4 S | InChI=1S/C27H30N8O4S/c1-5 -40(37,38)34-16-27(17-34, 11-12-28)35-15-19(14-30-3 5)22-21-10-13-29-23(21)33 -25(32-22)31-20-8-6-18(7- 9-20)24(36)39-26(2,3)4/h6 -10,13-15H,5,11,16-17H2,1 -4H3,(H2,29,31,32,33); XPNMPGAYHLKXMY-UHFFFAOYSA-N |
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc [nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C; c 4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3ncc c23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N; CC[S] (=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4c cc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35 |
tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate |
| 43126 | U8Q CHEMBL2262191 ZINC000002579331 |
18 | C12 H14 F3 N O | InChI=1S/C12H14F3NO/c13-1 2(14,15)9-1-3-10(4-2-9)17 -11-5-7-16-8-6-11/h1-4,11 ,16H,5-8H2; HRYZQEDCGWRROX-UHFFFAOYSA-N |
FC(F)(F)c1ccc(OC2CCNCC2)cc1; c1cc(ccc1C( F)(F)F)OC2CCNCC2 |
4-[4-(trifluoromethyl)phenoxy]piperidine |
| 43127 | U8R CHEMBL5563282 |
1 | C16 H13 F2 N3 O2 | InChI=1S/C16H13F2N3O2/c17 -16(18)23-11-5-3-10(4-6-1 1)21-13(22)8-7-12-15(21)1 4(20-19-12)9-1-2-9/h3-9,1 6H,1-2H2,(H,19,20); DBMHKPKFMPEIGT-UHFFFAOYSA-N |
c1cc(ccc1N2c3c(n[nH]c3C4CC4)C=CC2=O)OC(F )F; FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C 4CC4)c23 |
4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
| 43128 | U8S | 0 | C6 H11 N3 O3 | InChI=1S/C6H11N3O3/c7-4(5 (10)11)1-3-2-8-6(12)9-3/h 2,4,6,8-9,12H,1,7H2,(H,10 ,11)/t4-,6-/m0/s1; ISUKCUVQJCXRKC-NJGYIYPDSA-N |
N[C@@H](CC1=CN[C@H](O)N1)C(O)=O; C1=C(N[ C@H](N1)O)C[C@@H](C(=O)O)N; C1=C(NC(N1)O )CC(C(=O)O)N; NC(CC1=CNC(O)N1)C(=O)O; N[ CH](CC1=CN[CH](O)N1)C(O)=O |
3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine |
| 43129 | U8T ZINC000002563899 |
14 | C13 H14 Br N O2 | InChI=1S/C13H14BrNO2/c14- 9-1-2-12-10(7-9)11(16)8-1 3(17-12)3-5-15-6-4-13/h1- 2,7,15H,3-6,8H2; HTOKNOIQHUEHNB-UHFFFAOYSA-N |
c1cc2c(cc1Br)C(=O)CC3(O2)CCNCC3; Brc1ccc 2OC3(CCNCC3)CC(=O)c2c1 |
6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one |
| 43130 | U8U | 0 | C11 H18 N3 O8 P S | InChI=1S/C11H18N3O8PS/c1- 12-2-5-3-14(11(24)13-9(5) 17)10-8(16)7(15)6(22-10)4 -21-23(18,19)20/h3,6-8,10 ,12,15-16H,2,4H2,1H3,(H,1 3,17,24)(H2,18,19,20)/t6- ,7-,8-,10-/m1/s1; LVNQROXSHGRCLA-FDDDBJFASA-N |
CNCC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]( [C@H](O2)COP(=O)(O)O)O)O; CNCC1=CN([CH]2 O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)N C1=O; CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O) =O)[C@@H](O)[C@H]2O)C(=S)NC1=O; O=C1NC(= S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O; CN CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O |
5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE |
| 43131 | U8V | 3 | C10 H18 O7 | InChI=1S/C10H18O7/c1-2-3- 6(11)16-4-5-7(12)8(13)9(1 4)10(15)17-5/h5,7-10,12-1 5H,2-4H2,1H3/t5-,7-,8+,9- ,10+/m1/s1; ZRXPGZBHTLDSIT-HOQQJHGQSA-N |
CCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH ]1O; CCCC(=O)OCC1C(C(C(C(O1)O)O)O)O; CCC C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O 1)O)O)O)O; OC1C(C(O)C(O)C(COC(=O)CCC)O1) O; CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@ H](O)[C@@H]1O |
6-O-butanoyl-alpha-D-glucopyranose |
| 43132 | U8W | 2 | C6 H15 O11 P S | InChI=1S/C6H15O11PS/c7-3( 1-17-18(11,12)13)5(9)6(10 )4(8)2-19(14,15)16/h3-10H ,1-2H2,(H2,11,12,13)(H,14 ,15,16)/t3-,4+,5+,6+/m0/s 1; VHZSENSKSCIIQU-SLPGGIOYSA-N |
O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O )C[S](O)(=O)=O; C([C@H]([C@H]([C@@H](C(C OP(=O)(O)O)O)O)O)O)S(=O)(=O)O; O[C@@H](C O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[ S](O)(=O)=O; C(C(C(C(C(CS(=O)(=O)O)O)O)O )O)OP(=O)(O)O |
(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid |
| 43133 | U8X ZINC000020258238 |
4 | C11 H11 N3 O2 | InChI=1S/C11H11N3O2/c15-1 0-4-2-9(3-5-10)13-11(16)8 -14-7-1-6-12-14/h1-7,15H, 8H2,(H,13,16); BSUVSWPKCMWXTE-UHFFFAOYSA-N |
c1cnn(c1)CC(=O)Nc2ccc(cc2)O; Oc1ccc(NC(= O)Cn2cccn2)cc1 |
~{N}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide |
| 43134 | U8Y CHEMBL5498610 |
2 | C20 H20 N4 O2 | InChI=1S/C20H20N4O2/c1-2- 17-16(18(21)24-20(22)23-1 7)10-12-5-3-6-13(9-12)14- 7-4-8-15(11-14)19(25)26/h 3-9,11H,2,10H2,1H3,(H,25, 26)(H4,21,22,23,24); KNRZVDGLNIKBGJ-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O )=O; CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc (c3)C(=O)O |
3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
| 43135 | U8Z | 2 | C3 H7 O6 P | InChI=1S/C3H7O6P/c4-1-3(5 )2-9-10(6,7)8/h2,4-5H,1H2 ,(H2,6,7,8)/b3-2+; MCQBMKDEIFHCJL-NSCUHMNNSA-N |
OC\C(O)=C/O[P](O)(O)=O; C(C(=COP(=O)(O)O )O)O; C(/C(=C\OP(=O)(O)O)/O)O; OCC(O)=CO [P](O)(O)=O |
[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate |
| 43136 | U90 | 4 | C7 H14 O6 | InChI=1S/C7H14O6/c1-12-6- 4(9)3(2-8)13-7(11)5(6)10/ h3-11H,2H2,1H3/t3-,4-,5+, 6+,7+/m1/s1; SCBBSJMAPKXHAH-VEIUFWFVSA-N |
OC1C(OC)C(O)C(CO)OC1O; COC1C(C(OC(C1O)O) CO)O; CO[C@H]1[C@@H]([C@H](O[C@@H]([C@H] 1O)O)CO)O; CO[C@@H]1[C@H](O)[C@@H](O)O[C @H](CO)[C@H]1O; CO[CH]1[CH](O)[CH](O)O[C H](CO)[CH]1O |
3-O-methyl-alpha-D-mannopyranose |
| 43137 | U91 CHEMBL4088968 ZINC000584905716 |
1 | C18 H13 F4 N3 O2 | InChI=1S/C18H13F4N3O2/c1- 8-10(18(27)24-25(8)2)17(2 6)23-16-14(21)12(19)11(13 (20)15(16)22)9-6-4-3-5-7- 9/h3-7H,1-2H3,(H,23,26)(H ,24,27); YELPXAASZKFOBT-UHFFFAOYSA-N |
Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3cc ccc3)F)F; Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F) c(c(F)c2F)c3ccccc3 |
1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide |
| 43138 | U93 | 2 | C17 H30 N4 O12 P2 | InChI=1S/C17H30N4O12P2/c1 -10-15(23)14(11(6-20-10)8 -32-34(26,27)28)16(19-5-3 -2-4-12(18)7-22)21-13(17( 24)25)9-33-35(29,30)31/h6 -7,12-13,16,19,21,23H,2-5 ,8-9,18H2,1H3,(H,24,25)(H 2,26,27,28)(H2,29,30,31)/ t12-,13-,16+/m0/s1; DIDMOBOUHGSDIF-HEHGZKQESA-N |
Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N) C=O)N[CH](CO[P](O)(O)=O)C(O)=O)c1O; Cc1c (c(c(cn1)COP(=O)(O)O)C(NCCCCC(C=O)N)NC(C OP(=O)(O)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O )(O)O)[C@H](NCCCC[C@@H](C=O)N)N[C@@H](CO P(=O)(O)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O )c([C@H](NCCCC[C@H](N)C=O)N[C@@H](CO[P]( O)(O)=O)C(O)=O)c1O |
(2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid |
| 43139 | U94 CHEMBL1738913 ZINC000066166106 |
10 | C20 H21 Cl2 N O6 | InChI=1S/C20H21Cl2NO6/c1- 29-10-17(24)23-16(18(25)1 9(26)20(27)28)6-11-2-4-12 (5-3-11)13-7-14(21)9-15(2 2)8-13/h2-5,7-9,16,18-19, 25-26H,6,10H2,1H3,(H,23,2 4)(H,27,28)/t16-,18-,19+/ m0/s1; NTCBTNCWNRCBGX-YTQUADARSA-N |
Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C( =O)O)cc(Cl)c2; COCC(=O)NC(Cc1ccc(cc1)c2c c(cc(c2)Cl)Cl)C(C(C(=O)O)O)O; COCC(=O)N[ C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H] ([C@H](C(=O)O)O)O; COCC(=O)N[CH](Cc1ccc( cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)= O; COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc (Cl)c2)[C@H](O)[C@@H](O)C(O)=O |
4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid |
| 43140 | U95 CHEMBL5178739 |
1 | C22 H14 Cl F3 N2 O4 | InChI=1S/C22H14ClF3N2O4/c 23-16-4-1-3-15(22(24,25)2 6)18(16)19-14(20(32-28-19 )17-5-2-10-27-17)11-31-13 -8-6-12(7-9-13)21(29)30/h 1-10,27H,11H2,(H,29,30); RSKUYRRDRPIYIT-UHFFFAOYSA-N |
OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F )F)c4[nH]ccc4)cc1; c1cc(c(c(c1)Cl)c2c(c( on2)c3ccc[nH]3)COc4ccc(cc4)C(=O)O)C(F)(F )F |
4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid |
| 43141 | U96 CHEMBL5532099 |
1 | C23 H20 N6 O | InChI=1S/C23H20N6O/c1-13- 3-7-17(11-24-13)29-22-20( 25-26-21(22)14-4-5-14)10- 18(23(29)30)15-6-8-19-16( 9-15)12-28(2)27-19/h3,6-1 2,14H,4-5H2,1-2H3,(H,25,2 6); FXFWSZOXZYQPQZ-UHFFFAOYSA-N |
Cc1ccc(cn1)N2c3c(n[nH]c3C4CC4)C=C(C2=O)c 5ccc6c(c5)cn(n6)C; Cn1cc2cc(ccc2n1)C3=Cc 4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6 |
3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
| 43142 | U97 | 6 | C6 H10 O10 S | InChI=1S/C6H10O10S/c7-1-2 (8)4(16-17(12,13)14)6(11) 15-3(1)5(9)10/h1-4,6-8,11 H,(H,9,10)(H,12,13,14)/t1 -,2+,3+,4-,6-/m0/s1; COJBCAMFZDFGFK-BKBMJHBISA-N |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; O[ C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O[S ](O)(=O)=O)C(O)=O; O[CH]1O[CH]([CH](O)[C H](O)[CH]1O[S](O)(=O)=O)C(O)=O; [C@H]1([ C@@H]([C@@H](O[C@@H]([C@H]1OS(=O)(=O)O)O )C(=O)O)O)O; C1(C(C(=O)O)OC(O)C(C1O)OS(O )(=O)=O)O |
2-O-sulfo-beta-L-galactopyranuronic acid |
| 43143 | U98 CHEMBL1330078 ZINC000000481463 |
4 | C12 H10 F3 N3 O2 S | InChI=1S/C12H10F3N3O2S/c1 3-12(14,15)8-3-1-4-9(7-8) 18-11-10(21(16,19)20)5-2- 6-17-11/h1-7H,(H,17,18)(H 2,16,19,20); WOYXTNYWFYWXFO-UHFFFAOYSA-N |
c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F) F; FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N ; N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F) F |
2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide |
| 43144 | U99 CHEMBL258098 ZINC000028120490 |
2 | C23 H30 O8 | InChI=1S/C23H30O8/c1-22-7 -5-14-21(26)31-17(13-6-8- 29-11-13)10-23(14,2)19(22 )18(24)16(30-12-27-3)9-15 (22)20(25)28-4/h6,8,11,14 -17,19H,5,7,9-10,12H2,1-4 H3/t14-,15-,16-,17-,19-,2 2-,23-/m0/s1; KFVUSZPWUZBAPF-AGQYDFLVSA-N |
CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC) OCOC)C)c4ccoc4; COCO[C@H]1C[C@@H](C(=O)O C)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C) [C@H]2C1=O)c4cocc4; C[C@@]12CC[C@H]3C(=O )O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H] 2C(=O)OC)OCOC)C)c4ccoc4; O=C(OC)C1CC(OCO C)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1; COCO[CH]1C[CH](C(=O)OC)[C]2(C)CC[CH]3C( =O)O[CH](C[C]3(C)[CH]2C1=O)c4cocc4 |
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate |
| 43145 | U9A | 6 | C5 H11 N O11 S2 | InChI=1S/C5H11NO11S2/c7-2 -1(6-18(10,11)12)4(9)16-5 (3(2)8)17-19(13,14)15/h1- 9H,(H,10,11,12)(H,13,14,1 5)/t1-,2-,3-,4-,5-/m1/s1; SENPUEYGUGAZCY-WHDMSYDLSA-N |
[C@H]1([C@H]([C@H]([C@H](O[C@H]1O)OS(=O) (=O)O)O)O)NS(=O)(=O)O; O[CH]1O[CH](O[S]( O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)= O; O[C@@H]1O[C@H](O[S](O)(=O)=O)[C@H](O) [C@H](O)[C@H]1N[S](O)(=O)=O; C1(C(C(NS(O )(=O)=O)C(OC1OS(O)(=O)=O)O)O)O; C1(C(C(C (OC1O)OS(=O)(=O)O)O)O)NS(=O)(=O)O |
[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-3-yl]sulfamic acid |
| 43146 | U9B | 1 | C16 H27 N2 O4 P | InChI=1S/C16H25N2O4P/c17- 9-5-4-8-16(15(19)20)13-18 (10-11-23(16,21)22)12-14- 6-2-1-3-7-14/h1-3,6-7H,4- 5,8-13,17H2,(H,19,20)(H,2 1,22)/p+2/t16-/m0/s1; ZNSVXALGZJWZDW-INIZCTEOSA-P |
c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+ ])C(=O)O)O; [NH3+]CCCC[C@]1(C[NH+](CC[P] 1(O)=O)Cc2ccccc2)C(O)=O; c1ccc(cc1)C[N@@ H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O ; [NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2c cccc2)C(O)=O |
(1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide; 4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
| 43147 | U9C | 1 | C13 H12 N4 S | InChI=1S/C13H12N4S/c14-8- 1-3-9(4-2-8)16-10-5-6-11- 12(7-10)18-17-13(11)15/h1 -7,16H,14H2,(H2,15,17); FECJVFNLOHROBQ-UHFFFAOYSA-N |
c1cc(ccc1N)Nc2ccc3c(c2)snc3N; Nc1ccc(Nc2 ccc3c(N)nsc3c2)cc1 |
~{N}6-(4-aminophenyl)-1,2-benzothiazole-3,6-diamine |
| 43148 | U9D | 0 | C9 H18 O5 | InChI=1S/C9H18O5/c1-11-5- 6-4-7(12-2)8(13-3)9(10)14 -6/h6-10H,4-5H2,1-3H3/t6- ,7-,8+,9?/m0/s1; VGIKFUPOZBZSKX-VTBDLZGYSA-N |
COCC1CC(C(C(O1)O)OC)OC; COC[C@@H]1C[C@@H ]([C@H](C(O1)O)OC)OC; COC[C@@H]1C[C@H](O C)[C@@H](OC)[C@@H](O)O1; COC[CH]1C[CH](O C)[CH](OC)[CH](O)O1; C1C(OC(C(C1OC)OC)O) COC |
4-deoxy-2,3,6-tri-O-methyl-alpha-D-xylo-hexopyranose |
| 43149 | U9E CHEMBL5094126 |
1 | C21 H17 Cl N2 O2 | InChI=1S/C21H17ClN2O2/c1- 2-12-18(15-6-3-4-8-16(15) 22)20(21(25)26)24-19(12)1 4-7-5-9-17-13(14)10-11-23 -17/h3-11,23-24H,2H2,1H3, (H,25,26); DUINDISWGSUWAX-UHFFFAOYSA-N |
CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[ nH]ccc34; CCc1c(c([nH]c1c2cccc3c2cc[nH]3 )C(=O)O)c4ccccc4Cl |
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid |
| 43150 | U9F | 2 | C47 H46 B F3 I N9 O7 | InChI=1S/C47H46BF3IN9O7/c 1-28-43-42(44(57(2)45(28) 64)56-37-15-8-29(52)25-36 (37)49)46(65)59(31-9-10-3 1)47(66)58(43)33-6-3-5-30 (26-33)55-41(63)18-21-67- 23-24-68-22-20-54-40(62)1 7-14-32-11-12-34-27-35-13 -16-39(38-7-4-19-53-38)61 (35)48(50,51)60(32)34/h3- 8,11-13,15-16,19,25-27,31 ,53,56H,9-10,14,17-18,20- 24H2,1-2H3,(H,54,62)(H,55 ,63); IBAMXDPOERGEKA-UHFFFAOYSA-N |
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc 4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)C CC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc 9)C=C6)c5)C; [B-]1(n2c(ccc2c3ccc[nH]3)C= C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5c ccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8 CC8)Nc9ccc(cc9F)I)C)C)(F)F; F[B-]1(F)[N+ ]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O )NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O) N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1 |
{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron |
| 43151 | U9G ZINC000006483310 |
1 | C8 H16 O9 S | InChI=1S/C8H16O9S/c1-14-6 -5(9)4(3-16-18(11,12)13)1 7-8(10)7(6)15-2/h4-10H,3H 2,1-2H3,(H,11,12,13)/t4-, 5-,6+,7-,8+/m1/s1; SYRNRUURZIIPLL-CBQIKETKSA-N |
CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O )COS(=O)(=O)O)O; CO[CH]1[CH](O)O[CH](CO[ S](O)(=O)=O)[CH](O)[CH]1OC; OC1C(OC(C(C1 OC)OC)O)COS(O)(=O)=O; COC1C(C(OC(C1OC)O) COS(=O)(=O)O)O; CO[C@H]1[C@@H](O)O[C@H]( CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC |
2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose |
| 43152 | U9H | 2 | C15 H16 F N3 O2 | InChI=1S/C15H16FN3O2/c16- 11-4-12(8-17-7-11)19-13(2 0)15(18-14(19)21)5-10(6-1 5)9-2-1-3-9/h4,7-10H,1-3, 5-6H2,(H,18,21)/t10-,15-; FOZLXSUKKDDCIZ-LGZQZNNBSA-N |
c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O; Fc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)C4CCC4 )C2=O; Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H]( C3)C4CCC4)C2=O |
2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione; 2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione |
| 43153 | U9I CHEMBL277863 ZINC000003792990 |
2 | C19 H25 Cl2 N3 O3 | InChI=1S/C19H25Cl2N3O3/c1 -27-19(26)23-8-9-24(15(13 -23)12-22-6-2-3-7-22)18(2 5)11-14-4-5-16(20)17(21)1 0-14/h4-5,10,15H,2-3,6-9, 11-13H2,1H3/t15-/m1/s1; HJUAKZYKCANOOZ-OAHLLOKOSA-N |
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c (c3)Cl)Cl; COC(=O)N1CCN([C@H](CN2CCCC2)C 1)C(=O)Cc3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl) CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC; COC(=O) N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c 3)Cl)Cl; COC(=O)N1CCN([CH](CN2CCCC2)C1)C (=O)Cc3ccc(Cl)c(Cl)c3 |
methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate |
| 43154 | U9J | 1 | C8 H16 O7 | InChI=1S/C8H16O7/c1-13-4- 3(9)5(7(10)11)15-8(12)6(4 )14-2/h3-12H,1-2H3/t3-,4- ,5+,6+,8+/m0/s1; ABSMSNIBELWCOB-XLIHNKEPSA-N |
CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OC)O )C(O)O)O; CO[C@H]1[C@H](O)O[C@@H](C(O)O) [C@@H](O)[C@@H]1OC; CO[CH]1[CH](O)O[CH]( C(O)O)[CH](O)[CH]1OC; COC1C(C(OC(C1OC)O) C(O)O)O; OC1C(OC(C(C1OC)OC)O)C(O)O |
(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol |
| 43155 | U9K | 1 | C20 H30 F N4 O4 P | InChI=1S/C20H28FN4O4P/c1- 24-14-23-11-18(24)17-10-1 6(21)5-4-15(17)12-25-8-9- 30(28,29)20(13-25,19(26)2 7)6-2-3-7-22/h4-5,10-11,1 4H,2-3,6-9,12-13,22H2,1H3 ,(H,26,27)(H,28,29)/p+2/t 20-/m0/s1; ZBWZIBATIOSFOY-FQEVSTJZSA-P |
Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C @@](CCCC[NH3+])(C3)C(O)=O; Cn1cncc1c2cc( ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O )O)O)F; Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O )([C@](C3)(CCCC[NH3+])C(=O)O)O)F; Cn1cnc c1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC [NH3+])(C3)C(O)=O |
(1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide; 4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
| 43156 | U9L CHEMBL5499995 |
10 | C22 H21 Cl N4 | InChI=1S/C22H21ClN4/c23-1 7-5-3-4-16(14-17)15-27-11 -8-19-21(27)18-6-1-2-7-20 (18)25-22(19)26-12-9-24-1 0-13-26/h1-8,11,14,24H,9- 10,12-13,15H2; MFUVKDHSDIAPMH-UHFFFAOYSA-N |
Clc1cccc(Cn2ccc3c(nc4ccccc4c23)N5CCNCC5) c1; c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n 2)N5CCNCC5 |
1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline |
| 43157 | U9M | 0 | C8 H16 O7 | InChI=1S/C8H16O7/c1-13-4- 3(9)5(7(10)11)15-8(12)6(4 )14-2/h3-12H,1-2H3/t3-,4- ,5-,6+,8+/m0/s1; ABSMSNIBELWCOB-GRJZWZNASA-N |
CO[C@H]1[C@H](O)O[C@H](C(O)O)[C@@H](O)[C @@H]1OC; CO[C@H]1[C@@H]([C@H](O[C@H]([C@ @H]1OC)O)C(O)O)O; CO[CH]1[CH](O)O[CH](C( O)O)[CH](O)[CH]1OC; COC1C(C(OC(C1OC)O)C( O)O)O; OC1C(OC(C(C1OC)OC)O)C(O)O |
(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol |
| 43158 | U9N | 1 | C33 H66 N O8 P | InChI=1S/C33H66NO8P/c1-3- 5-7-9-11-12-13-14-15-16-1 7-18-20-21-23-25-32(35)39 -29-31(30-41-43(37,38)40- 28-27-34)42-33(36)26-24-2 2-19-10-8-6-4-2/h31H,3-30 ,34H2,1-2H3,(H,37,38)/t31 -/m0/s1; IQGMGIHASGWWFZ-HKBQPEDESA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O )OCCN)OC(=O)CCCCCCCCC; CCCCCCCCCCCCCCCCC C(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC CCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)( O)OCCN)OC(=O)CCCCCCCCC; CCCCCCCCCCCCCCCC CC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CC CCCCCCC |
[(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate |
| 43159 | U9O | 1 | C5 H11 N O2 | InChI=1S/C5H11NO2/c6-3-1- 2-5(8)4-7/h7H,1-4,6H2; RXEZLKNFLIROMJ-UHFFFAOYSA-N |
C(CC(=O)CO)CN; NCCCC(=O)CO | 5-azanyl-1-oxidanyl-pentan-2-one |
| 43160 | U9P CHEMBL5221518 |
2 | C23 H26 N8 O2 | InChI=1S/C23H26N8O2/c1-14 (2)30-6-4-20(29-30)19-12- 31-22(28-21(19)27-17-5-7- 33-13-17)18(11-26-31)15-8 -16(10-25-9-15)23(32)24-3 /h4,6,8-12,14,17H,5,7,13H 2,1-3H3,(H,24,32)(H,27,28 )/t17-/m0/s1; XGJBIMKIGAOMPJ-KRWDZBQOSA-N |
CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4 )nc23)c5ccn(n5)C(C)C; CC(C)n1ccc(n1)c1cn 2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC; CN C(=O)c1cncc(c1)c2cnn3cc(c(N[CH]4CCOC4)nc 23)c5ccn(n5)C(C)C; CC(C)n1ccc(n1)c2cn3c( c(cn3)c4cc(cnc4)C(=O)NC)nc2NC5CCOC5; CC( C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)N C)nc2N[C@H]5CCOC5 |
(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide |
| 43161 | U9Q CHEMBL4846153 |
10 | C21 H19 Cl N4 O2 S | InChI=1S/C21H19ClN4O2S/c2 2-15-4-3-5-16(14-15)29(27 ,28)26-11-8-18-20(26)17-6 -1-2-7-19(17)24-21(18)25- 12-9-23-10-13-25/h1-8,11, 14,23H,9-10,12-13H2; MUFITXOADYQFSV-UHFFFAOYSA-N |
Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4 c23)N5CCNCC5; c1ccc2c(c1)c3c(ccn3S(=O)(= O)c4cccc(c4)Cl)c(n2)N5CCNCC5 |
1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline |
| 43162 | U9R ZINC000225578129 |
1 | C8 H11 N3 O2 S | InChI=1S/C8H11N3O2S/c1-5- 2-3-13-7(5)8(12)10-6-4-9- 11-14-6/h4-5,7H,2-3H2,1H3 ,(H,10,12)/t5-,7+/m1/s1; OAYBAYPFIGUPDE-VDTYLAMSSA-N |
C[C@@H]1CCO[C@@H]1C(=O)Nc2cnns2; C[CH]1C CO[CH]1C(=O)Nc2snnc2; CC1CCOC1C(=O)Nc2cn ns2; O=C(Nc1cnns1)C1OCCC1C; C[C@@H]1CCO[ C@@H]1C(=O)Nc2snnc2 |
(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name) |
| 43163 | U9S CHEMBL1741775 ZINC000001675960 |
6 | C4 H4 O5 | InChI=1S/C4H4O5/c5-3(6)1- 2(9-1)4(7)8/h1-2H,(H,5,6) (H,7,8)/t1-,2+; DCEMCPAKSGRHCN-XIXRPRMCSA-N |
OC(=O)[CH]1O[CH]1C(O)=O; [C@@H]1([C@H](O 1)C(=O)O)C(=O)O; OC(=O)[C@H]1O[C@H]1C(O) =O; C(C1C(O1)C(O)=O)(=O)O; C1(C(O1)C(=O) O)C(=O)O |
(2R,3S)-oxirane-2,3-dicarboxylic acid; cis-2,3-epoxysuccinic acid |
| 43164 | U9T | 1 | C15 H21 F N2 O | InChI=1S/C15H21FN2O/c1-12 -7-10-18(11-8-12)15(19)17 -9-6-13-4-2-3-5-14(13)16/ h2-5,12H,6-11H2,1H3,(H,17 ,19); ZOWZHYQKQARZGD-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NCCc2ccccc2F | ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide |
| 43165 | U9U | 2 | C20 H17 F3 N4 O3 | InChI=1S/C20H17F3N4O3/c21 -20(22,23)14-4-2-1-3-13(1 4)11-15-26-16(17(28)19(30 )27-15)18(29)25-10-7-12-5 -8-24-9-6-12/h1-6,8-9,28H ,7,10-11H2,(H,25,29)(H,26 ,27,30); FACMTIGIIYGQOE-UHFFFAOYSA-N |
OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)N CCc3ccncc3; c1ccc(c(c1)CC2=NC(=O)C(=C(N2 )C(=O)NCCc3ccncc3)O)C(F)(F)F; FC(F)(F)c1 ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccnc c1 |
5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide |
| 43166 | U9V | 1 | C33 H64 O4 | InChI=1S/C33H64O4/c1-3-5- 7-9-11-13-15-17-19-21-23- 25-27-29-33(35)37-31-30-3 6-32(34)28-26-24-22-20-18 -16-14-12-10-8-6-4-2/h3-3 1H2,1-2H3; VKLOIKIKCDJYHU-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCC CCC; O(C(=O)CCCCCCCCCCCCCCC)CCOC(=O)CCCC CCCCCCCCCC |
pentadecyl(tetradecyl)peroxyanhydride |
| 43167 | U9W ZINC000000392867 |
1 | C13 H17 Cl N2 O | InChI=1S/C13H17ClN2O/c1-1 0-6-8-16(9-7-10)13(17)15- 12-4-2-11(14)3-5-12/h2-5, 10H,6-9H2,1H3,(H,15,17); WMWBLCFXKIUSDK-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2; CC1CCN(CC 1)C(=O)Nc2ccc(cc2)Cl |
~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide |
| 43168 | U9X | 1 | C34 H60 N4 O7 | InChI=1S/C34H60N4O7/c1-13 -23(8)31(37(10)11)34(43)4 5-28(18-22(6)7)33(42)36-2 5(16-20(2)3)32(41)35-24(9 )14-15-29(39)38-26(17-21( 4)5)27(44-12)19-30(38)40/ h19-26,28,31H,13-18H2,1-1 2H3,(H,35,41)(H,36,42)/t2 3-,24-,25-,26-,28-,31-/m0 /s1; QKERMDKGLIBAHM-VZNHIJNGSA-N |
CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C( =O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[C H](CC(C)C)C(=CC1=O)OC; CC[C@H](C)[C@@H]( C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C) C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)O C)CC(C)C)N(C)C; CCC(C)C(C(=O)OC(CC(C)C)C (=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC 1=O)OC)CC(C)C)N(C)C; CC[C@H](C)[C@H](N(C )C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C )C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](CC(C)C )C(=CC1=O)OC |
[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate |
| 43169 | U9Y CHEMBL5191319 |
2 | C17 H18 Cl2 N6 | InChI=1S/C17H18Cl2N6/c1-1 7(20)5-7-25(8-6-17)12-9-2 1-15-14(23-24-16(15)22-12 )10-3-2-4-11(18)13(10)19/ h2-4,9H,5-8,20H2,1H3,(H,2 2,23,24); AMADCPJVPLUGQO-UHFFFAOYSA-N |
CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c 4Cl)n2; c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c 4cccc(c4Cl)Cl; CC1(CCN(CC1)c2cnc3c(n[nH] c3n2)c4cccc(c4Cl)Cl)N |
1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine |
| 43170 | U9Z | 1 | C14 H17 F3 N2 O | InChI=1S/C14H17F3N2O/c1-1 0-6-8-19(9-7-10)13(20)18- 12-4-2-11(3-5-12)14(15,16 )17/h2-5,10H,6-9H2,1H3,(H ,18,20); GSJUDFGKALFBQN-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F | 4-methyl-~{N}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide |
| 43171 | UA0 CHEMBL1617960 ZINC000000050238 |
1 | C12 H15 Cl N2 O | InChI=1S/C12H15ClN2O/c13- 10-4-3-5-11(8-10)14-12(16 )9-15-6-1-2-7-15/h3-5,8H, 1-2,6-7,9H2,(H,14,16); LYOGVEMYZLFKJY-UHFFFAOYSA-N |
Clc1cccc(NC(=O)CN2CCCC2)c1; c1cc(cc(c1)C l)NC(=O)CN2CCCC2 |
~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide |
| 43172 | UA1 ZINC000016052164 |
2 | C24 H32 N4 O8 S | InChI=1S/C24H32N4O8S/c1-2 4(2,3)36-23(32)27-20(14-1 6-7-11-18(29)12-8-16)22(3 1)26-19(21(30)25-4)13-15- 5-9-17(10-6-15)28-37(33,3 4)35/h5-12,19-20,28-29H,1 3-14H2,1-4H3,(H,25,30)(H, 26,31)(H,27,32)(H,33,34,3 5)/t19-,20-/m0/s1; WHAYYJWTZOFXQG-PMACEKPBSA-N |
CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC( =O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C; O= S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC (=O)OC(C)(C)C)Cc2ccc(O)cc2; CC(C)(C)OC(= O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS( =O)(=O)O)C(=O)NC; CC(C)(C)OC(=O)N[C@@H]( Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS( =O)(=O)O)C(=O)NC; CNC(=O)[C@H](Cc1ccc(N[ S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2 )NC(=O)OC(C)(C)C |
N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE |
| 43173 | UA2 CHEMBL1236524 DB11676 ZINC000013492903 |
7 | C11 H15 N5 O3 | InChI=1S/C11H15N5O3/c12-1 1-8-6(14-3-15-11)4(1-13-8 )7-10(19)9(18)5(2-17)16-7 /h1,3,5,7,9-10,13,16-19H, 2H2,(H2,12,14,15)/t5-,7+, 9-,10+/m1/s1; AMFDITJFBUXZQN-KUBHLMPHSA-N |
Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H] (O)[C@H]3O; OC3C(c2c1ncnc(N)c1nc2)NC(CO) C3O; Nc1ncnc2c1[nH]cc2[CH]3N[CH](CO)[CH] (O)[CH]3O; c1c(c2c([nH]1)c(ncn2)N)C3C(C( C(N3)CO)O)O; c1c(c2c([nH]1)c(ncn2)N)[C@H ]3[C@@H]([C@@H]([C@H](N3)CO)O)O |
3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R |
| 43174 | UA3 CHEMBL460901 DB02805 |
3 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-3 -4-7(20-21(16,17)18)6(14) 8(19-4)11-2-1-5(13)10-9(1 1)15/h1-2,4,6-8,12,14H,3H 2,(H,10,13,15)(H2,16,17,1 8)/t4-,6+,7-,8-/m1/s1; FOGRQMPFHUHIGU-PXBUCIJWSA-N |
O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)C O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O) (O)O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@ @H](C(O2)CO)OP(=O)(O)O)O; OC[CH]1O[CH]([ CH](O)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O; OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[P](O)( O)=O)N2C=CC(=O)NC2=O |
URACIL ARABINOSE-3'-PHOSPHATE; 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE |
| 43175 | UA4 ZINC000014966349 |
2 | C25 H27 F2 N5 O3 | InChI=1S/C25H27F2N5O3/c1- 4-18-21(22(28)31-24(29)30 -18)14-6-7-20-19(10-14)32 (8-5-9-34-3)23(33)25(2,35 -20)15-11-16(26)13-17(27) 12-15/h6-7,10-13H,4-5,8-9 H2,1-3H3,(H4,28,29,30,31) /t25-/m0/s1; UAXNNGUDPWZOKX-VWLOTQADSA-N |
CCc1nc(N)nc(N)c1c2ccc3O[C](C)(C(=O)N(CCC OC)c3c2)c4cc(F)cc(F)c4; CCc1c(c(nc(n1)N) N)c2ccc3c(c2)N(C(=O)[C@](O3)(C)c4cc(cc(c 4)F)F)CCCOC; CCc1c(c(nc(n1)N)N)c2ccc3c(c 2)N(C(=O)C(O3)(C)c4cc(cc(c4)F)F)CCCOC; C Cc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCC OC)c3c2)c4cc(F)cc(F)c4; Fc1cc(cc(F)c1)C4 (Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC )C |
(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE |
| 43176 | UA5 DB08678 ZINC000016052169 |
2 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c1-2-7 -3-5-8(6-4-7)9-13(10,11)1 2/h3-6,9H,2H2,1H3,(H,10,1 1,12); HXARYYGNSVTEFC-UHFFFAOYSA-N |
CCc1ccc(N[S](O)(=O)=O)cc1; O=S(=O)(O)Nc1 ccc(cc1)CC; CCc1ccc(cc1)NS(=O)(=O)O |
(4-ETHYLPHENYL)SULFAMIC ACID |
| 43177 | UA6 CHEMBL5188048 |
2 | C23 H15 F6 N3 O | InChI=1S/C23H15F6N3O/c24- 22(25,26)17-11-10-16(20(1 5-17)23(27,28)29)14-21(33 )32(19-8-2-1-3-9-19)13-5- 7-18-6-4-12-30-31-18/h1-4 ,6,8-12,15H,13-14H2; SCSRPWBBDHKGCX-UHFFFAOYSA-N |
c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3 C(F)(F)F)C(F)(F)F; FC(F)(F)c1ccc(CC(=O)N (CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F; FC (F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc 2)c(c1)C(F)(F)F |
2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide |
| 43178 | UA7 ZINC000028818593 |
2 | C31 H23 Br O3 | InChI=1S/C31H23BrO3/c32-2 4-15-13-20(14-16-24)19-9- 11-21(12-10-19)23-17-22-5 -1-2-6-25(22)27(18-23)29- 30(33)26-7-3-4-8-28(26)35 -31(29)34/h1-16,23,27,33H ,17-18H2/t23-,27-/m1/s1; VEUZZDOCACZPRY-YIXXDRMTSA-N |
c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5 ccc(cc5)c6ccc(cc6)Br; c1ccc2c(c1)C[C@H]( C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6 ccc(cc6)Br; OC1=C([CH]2C[CH](Cc3ccccc23) c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16; C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C= 5C(Oc6c(C=5O)cccc6)=O; OC1=C([C@@H]2C[C@ @H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C( =O)Oc6ccccc16 |
Brodifacoum; 3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one |
| 43179 | UA8 | 1 | C14 H26 N2 O | InChI=1S/C14H26N2O/c1-12- 8-10-16(11-9-12)14(17)15- 13-6-4-2-3-5-7-13/h12-13H ,2-11H2,1H3,(H,15,17); RBBIAFZDUSBCMN-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NC2CCCCCC2 | ~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide |
| 43180 | UA9 | 1 | C40 H56 N4 O7 | InChI=1S/C40H56N4O7/c1-26 (2)21-31(42-39(48)35(22-2 7(3)4)51-40(49)33(43(6)7) 24-30-17-13-10-14-18-30)3 8(47)41-28(5)19-20-36(45) 44-32(34(50-8)25-37(44)46 )23-29-15-11-9-12-16-29/h 9-18,25-28,31-33,35H,19-2 4H2,1-8H3,(H,41,47)(H,42, 48)/t28-,31-,32-,33-,35-/ m0/s1; WESAHNJMKCXPAC-WEHFJZMFSA-N |
COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H ](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C) C)OC(=O)[C@H](Cc3ccccc3)N(C)C; C[C@@H](C CC(=O)N1[C@H](C(=CC1=O)OC)Cc2ccccc2)NC(= O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O) [C@H](Cc3ccccc3)N(C)C; COC1=CC(=O)N([CH] 1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C )C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc 3)N(C)C; CC(C)CC(C(=O)NC(C)CCC(=O)N1C(C( =CC1=O)OC)Cc2ccccc2)NC(=O)C(CC(C)C)OC(=O )C(Cc3ccccc3)N(C)C |
[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate |
| 43181 | UAA CHEMBL593503 DB03048 ZINC000000403617 |
4 | C6 H6 N2 O4 | InChI=1S/C6H6N2O4/c9-4-1- 3(2-5(10)11)7-6(12)8-4/h1 H,2H2,(H,10,11)(H2,7,8,9, 12); NQAUNZZEYKWTHM-UHFFFAOYSA-N |
O=C1NC(=CC(=O)N1)CC(=O)O; OC(=O)CC1=CC(= O)NC(=O)N1; C1=C(NC(=O)NC1=O)CC(=O)O |
URACIL-6-ACETIC ACID; 6-CARBOXYMETHYLURACIL |
| 43182 | UAB | 1 | C17 H26 N2 O | InChI=1S/C17H26N2O/c1-15- 10-13-19(14-11-15)17(20)1 8-12-6-5-9-16-7-3-2-4-8-1 6/h2-4,7-8,15H,5-6,9-14H2 ,1H3,(H,18,20); DHSRHSOXWFKTLE-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NCCCCc2ccccc2 | 4-methyl-~{N}-(4-phenylbutyl)piperidine-1-carboxamide |
| 43183 | UAC | 1 | C45 H65 Cl N8 O6 | InChI=1S/C45H65ClN8O6/c1- 29(43(59)52(22-19-45(7,8) 9)33(5)42(58)51-23-20-47- 21-24-51)49(10)41(57)32(4 )54(28-36-26-48-39-25-37( 46)17-18-38(36)39)44(60)3 0(2)50(11)40(56)31(3)53(3 4(6)55)27-35-15-13-12-14- 16-35/h12-18,25-26,29-33, 47-48H,19-24,27-28H2,1-11 H3/t29-,30-,31-,32-,33-/m 0/s1; GPZUKWJTFXMPJR-ZTTXAYQISA-N |
C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O) [C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2c cc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N (Cc4ccccc4)C(=O)C; CC(C(=O)N1CCNCC1)N(CC C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(Cc2c[nH ]c3c2ccc(c3)Cl)C(=O)C(C)N(C)C(=O)C(C)N(C c4ccccc4)C(=O)C; C[C@H](N(C)C(=O)[C@H](C )N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N( C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N (CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4; C[CH ](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc1 2)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc 3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N 4CCNCC4 |
(2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
| 43184 | UAD ZINC000008551270 |
1 | C14 H22 N2 O16 P2 | InChI=1S/C14H22N2O16P2/c1 7-5-3-28-13(11(22)8(5)19) 31-34(26,27)32-33(24,25)2 9-4-6-9(20)10(21)12(30-6) 16-2-1-7(18)15-14(16)23/h 1-2,5-6,8-13,17,19-22H,3- 4H2,(H,24,25)(H,26,27)(H, 15,18,23)/t5-,6+,8-,9+,10 +,11+,12+,13-/m0/s1; DQQDLYVHOTZLOR-YDXBSWQDSA-N |
O[C@H]1CO[C@@H](O[P](O)(=O)O[P](O)(=O)OC [C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O) NC3=O)[C@H](O)[C@H]1O; O=C1C=CN(C(=O)N1) C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OCC(O)C(O )C3O)O)O; C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O )OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O; O[CH]1CO[CH](O[P](O)(=O)O[P](O)(=O)OC[C H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[ CH](O)[CH]1O; C1[C@@H]([C@@H]([C@H]([C@@ H](O1)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O )O)O)O |
[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate |
| 43185 | UAE ZINC000005915794 |
1 | C13 H24 N2 O | InChI=1S/C13H24N2O/c1-11- 7-9-15(10-8-11)13(16)14-1 2-5-3-2-4-6-12/h11-12H,2- 10H2,1H3,(H,14,16); BOSHLBWKQSSSGD-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NC2CCCCC2 | ~{N}-cyclohexyl-4-methyl-piperidine-1-carboxamide |
| 43186 | UAF | 1 | C16 H14 F3 N3 S | InChI=1S/C16H14F3N3S/c1-2 1(11-6-3-2-4-7-11)14(23)1 0-22-15(16(17,18)19)12-8- 5-9-13(12)20-22/h2-9,20H, 10H2,1H3; HKIQFXYWIJQJAT-UHFFFAOYSA-N |
CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc 3; CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C (F)(F)F; FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N( C)c1ccccc1 |
N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide |
| 43187 | UAG DB02314 ZINC000096068408 |
11 | C28 H43 N5 O23 P2 | InChI=1S/C28H43N5O23P2/c1 -10(23(42)31-13(26(44)45) 4-5-17(37)38)29-24(43)11( 2)52-22-18(30-12(3)35)27( 54-14(8-34)20(22)40)55-58 (49,50)56-57(47,48)51-9-1 5-19(39)21(41)25(53-15)33 -7-6-16(36)32-28(33)46/h6 -7,10-11,13-15,18-22,25,2 7,34,39-41H,4-5,8-9H2,1-3 H3,(H,29,43)(H,30,35)(H,3 1,42)(H,37,38)(H,44,45)(H ,47,48)(H,49,50)(H,32,36, 46)/t10-,11+,13+,14+,15+, 18+,19+,20+,21+,22+,25+,2 7+/m0/s1; OJZCATPXPWFLHF-HPUCEMLMSA-N |
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(= O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([ C@H]1O)CO)O[P@@](=O)(O)O[P@](=O)(O)OC[C@ @H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3= O)O)O)NC(=O)C; C[CH](NC(=O)[CH](C)O[CH]1 [CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)( =O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O) NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C (O)=O; C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H ](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@]( O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3 C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H] (CCC(O)=O)C(O)=O; CC(C(=O)NC(CCC(=O)O)C( =O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O )OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O )O)NC(=O)C; O=P(OC1OC(C(O)C(OC(C(=O)NC(C (=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO) (O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C 3O |
URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE |
| 43188 | UAH | 2 | C7 H10 N O5 P | InChI=1S/C7H10NO5P/c1-5-7 (9)2-6(3-8-5)4-13-14(10,1 1)12/h2-3,9H,4H2,1H3,(H2, 10,11,12); CKIPHKBHPIDPOG-UHFFFAOYSA-N |
Cc1c(cc(cn1)COP(=O)(O)O)O; Cc1ncc(CO[P]( O)(O)=O)cc1O; Cc1ncc(cc1O)COP(O)(O)=O |
(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate; 4'-deformyl pyidoxal phosphote |
| 43189 | UAI ZINC000001769015 |
2 | C15 H14 Cl2 O2 | InChI=1S/C15H14Cl2O2/c1-1 5(2,9-3-5-13(18)11(16)7-9 )10-4-6-14(19)12(17)8-10/ h3-8,18-19H,1-2H3; XBQRPFBBTWXIFI-UHFFFAOYSA-N |
CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O; C C(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2 |
2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol |
| 43190 | UAJ ZINC000100038034 |
2 | C23 H15 Cl O3 | InChI=1S/C23H15ClO3/c24-1 6-12-10-15(11-13-16)19(14 -6-2-1-3-7-14)23(27)20-21 (25)17-8-4-5-9-18(17)22(2 0)26/h1-13,19-20H/t19-/m1 /s1; UDHXJZHVNHGCEC-LJQANCHMSA-N |
c1ccc(cc1)C(c2ccc(cc2)Cl)C(=O)C3C(=O)c4c cccc4C3=O; Clc1ccc(cc1)[C@H](C(=O)C2C(=O )c3ccccc3C2=O)c4ccccc4; c1ccc(cc1)[C@H]( c2ccc(cc2)Cl)C(=O)C3C(=O)c4ccccc4C3=O; c 1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4cc c(Cl)cc4; Clc1ccc(cc1)[CH](C(=O)C2C(=O)c 3ccccc3C2=O)c4ccccc4 |
Chlorophacinone; 2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione |
| 43191 | UAK | 1 | C15 H22 N2 O | InChI=1S/C15H22N2O/c1-12- 8-10-17(11-9-12)15(18)16- 13(2)14-6-4-3-5-7-14/h3-7 ,12-13H,8-11H2,1-2H3,(H,1 6,18)/t13-/m1/s1; PSSJJOIQPKCPGY-CYBMUJFWSA-N |
CC1CCN(CC1)C(=O)N[C@H](C)c2ccccc2; CC1CC N(CC1)C(=O)NC(C)c2ccccc2; CC1CCN(CC1)C(= O)N[CH](C)c2ccccc2 |
4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide |
| 43192 | UAL | 0 | C4 H7 N3 O3 | InChI=1S/C4H7N3O3/c5-2(3( 8)9)1-7-4(6)10/h1H,5H2,(H ,8,9)(H3,6,7,10)/b2-1-; KFNFSNNTMFEOGR-UPHRSURJSA-N |
C(=C(/C(=O)O)\N)\NC(=O)N; C(=C(C(=O)O)N) NC(=O)N; NC(=O)NC=C(N)C(O)=O; NC(=O)N/C= C(N)/C(O)=O |
(2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid |
| 43193 | UAM CHEMBL3799391 ZINC000014417871 |
7 | C20 H29 N3 O7 | InChI=1S/C20H29N3O7/c1-9( 2)6-12(23-19(28)18(27)17( 26)11(21)8-15(22)25)14-7- 10-4-3-5-13(24)16(10)20(2 9)30-14/h3-5,9,11-12,14,1 7-18,24,26-27H,6-8,21H2,1 -2H3,(H2,22,25)(H,23,28)/ t11-,12-,14-,17-,18-/m0/s 1; DCPWYLSPIAHJFU-YKRRISCLSA-N |
O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(c ccc1O)C2)CC(C)C; CC(C)C[CH](NC(=O)[CH](O )[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2 C(=O)O1; CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C (=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N )N)O)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H ](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2 C(=O)O1; CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)N C(=O)C(C(C(CC(=O)N)N)O)O |
Amicoumacin A |
| 43194 | UAN | 1 | C7 H9 N5 O | InChI=1S/C7H9N5O/c1-8-7-1 0-5-4(6(13)11-7)9-3-12(5) 2/h3H,1-2H3,(H2,8,10,11,1 3); VUUPVSDSPZJFFN-UHFFFAOYSA-N |
CNC1=Nc2c(ncn2C)C(=O)N1; CNC1=Nc2n(C)cnc 2C(=O)N1 |
9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE |
| 43195 | UAO | 1 | C12 H12 N2 O | InChI=1S/C12H12N2O/c15-12 -6-5-10(14-12)11-7-8-3-1- 2-4-9(8)13-11/h1-4,7,10,1 3H,5-6H2,(H,14,15)/t10-/m 0/s1; SNOGMRAGDZEUJL-JTQLQIEISA-N |
O=C1CC[C@H](N1)c2[nH]c3ccccc3c2; c1ccc2c (c1)cc([nH]2)C3CCC(=O)N3; c1ccc2c(c1)cc( [nH]2)[C@@H]3CCC(=O)N3; O=C1CC[CH](N1)c2 [nH]c3ccccc3c2 |
(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one |
| 43196 | UAP DB03981 ZINC000005834516 |
24 | C6 H8 O9 S | InChI=1S/C6H8O9S/c7-2-1-3 (5(8)9)14-6(10)4(2)15-16( 11,12)13/h1-2,4,6-7,10H,( H,8,9)(H,11,12,13)/t2-,4+ ,6+/m0/s1; VJIMUKBSNUBECH-YKKSOZKNSA-N |
C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O; O[CH ]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)= O)C(O)=O; O=C(O)C=1OC(O)C(OS(=O)(=O)O)C( O)C=1; C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O) (=O)O)O)C(=O)O |
4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid; 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid |
| 43197 | UAQ | 1 | C12 H18 N2 O2 | InChI=1S/C12H18N2O2/c1-10 -4-6-14(7-5-10)12(15)13-9 -11-3-2-8-16-11/h2-3,8,10 H,4-7,9H2,1H3,(H,13,15); WVQSALJZZLSNAY-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NCc2occc2; CC1CCN(CC1)C( =O)NCc2ccco2 |
~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide |
| 43198 | UAR ZINC000002606131 |
0 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6-,7+,8-/m1/s1; DJJCXFVJDGTHFX-CCXZUQQUSA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O) O; C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([ C@H](O2)COP(=O)(O)O)O)O; O[CH]1[CH](O)[C H](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O) O)O; O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P] (O)(O)=O)N2C=CC(=O)NC2=O |
URACIL ARABINOSE-5'-PHOSPHATE |
| 43199 | UAS CHEMBL711 DB00498 ZINC000100004862 |
1 | C15 H10 O2 | InChI=1S/C15H10O2/c16-14- 11-8-4-5-9-12(11)15(17)13 (14)10-6-2-1-3-7-10/h1-9, 13H; NFBAXHOPROOJAW-UHFFFAOYSA-N |
c1ccc(cc1)C2C(=O)c3ccccc3C2=O; O=C1C(c2c cccc2)C(=O)c3ccccc13; c1c2C(C(C(=O)c2ccc 1)c3ccccc3)=O |
Phenindione; 2-phenyl-1H-indene-1,3(2H)-dione |
| 43200 | UAT | 1 | C14 H20 N2 O | InChI=1S/C14H20N2O/c1-12- 7-9-16(10-8-12)14(17)15-1 1-13-5-3-2-4-6-13/h2-6,12 H,7-11H2,1H3,(H,15,17); ACFQCOHGQYWPEA-UHFFFAOYSA-N |
CC1CCN(CC1)C(=O)NCc2ccccc2 | 4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide |