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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 37801 | PZB ZINC000004693272 |
1 | C15 H12 N2 O3 | InChI=1S/C15H12N2O3/c18-1 0-6-7-12(13(19)8-10)15-14 (9-16-17-15)20-11-4-2-1-3 -5-11/h1-9,18-19H,(H,16,1 7); WUNNLMRNOJZGQB-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3; Oc3cc (O)c(c2nncc2Oc1ccccc1)cc3; c1ccc(cc1)Oc2 c[nH]nc2c3ccc(cc3O)O |
4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol |
| 37802 | PZC | 2 | C27 H50 N6 O11 | InChI=1S/C27H50N6O11/c1-1 3(35)32-16-5-4-14(11-31-8 -9-34)42-25(16)43-21-15(2 9)10-17(33-24(39)18(36)6- 7-28)22(19(21)37)44-26-20 (38)23(30-3)27(2,40)12-41 -26/h4,15-23,25-26,30-31, 34,36-38,40H,5-12,28-29H2 ,1-3H3,(H,32,35)(H,33,39) /t15-,16+,17+,18-,19-,20+ ,21+,22-,23+,25+,26+,27-/ m0/s1; PALSFHNAOHBRHX-ARRQPEMVSA-N |
CC(=O)NC1CC=C(OC1OC2C(CC(C(C2O)OC3C(C(C( CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO; CN[ CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O) [CH](O[CH]3OC(=CC[CH]3NC(C)=O)CNCCO)[CH] (N)C[CH]2NC(=O)[CH](O)CCN; CNC1C(COC(C1O )OC3C(O)C(OC2C(CC=C(CNCCO)O2)NC(C)=O)C(N )CC3NC(=O)C(CCN)O)(C)O; CC(=O)N[C@@H]1CC =C(O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([ C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C )O)NC)O)NC(=O)[C@H](CCN)O)N)CNCCO; CN[C@ @H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[ C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O )CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CC N |
(2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide; acetylated-plazomicin |
| 37803 | PZD ZINC000058638836 |
0 | C24 H22 N2 O3 | InChI=1S/C24H22N2O3/c1-28 -22-11-20-21(12-23(22)29- 2)25-13-19-10-18(14-26(19 )24(20)27)17-8-7-15-5-3-4 -6-16(15)9-17/h3-9,11-12, 14,19,25H,10,13H2,1-2H3/t 19-/m0/s1; QCHVNYAXOGUSSL-IBGZPJMESA-N |
O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccc cc3cc4)C5; COc1cc2c(cc1OC)NCC3CC(=CN3C2= O)c4ccc5ccccc5c4; COc1cc2NC[CH]3CC(=CN3C (=O)c2cc1OC)c4ccc5ccccc5c4; COc1cc2NC[C@ @H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4; COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4cc c5ccccc5c4 |
(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one |
| 37804 | PZE CHEMBL1412 DB00592 ZINC000005850277 |
3 | C4 H10 N2 | InChI=1S/C4H10N2/c1-2-6-4 -3-5-1/h5-6H,1-4H2; GLUUGHFHXGJENI-UHFFFAOYSA-N |
C1CNCCN1; N1CCNCC1 | piperazine |
| 37805 | PZF CHEMBL237786 DB08445 ZINC000028823849 |
2 | C20 H18 F3 N5 O | InChI=1S/C20H18F3N5O/c1-2 9-20-3-2-11(7-25-20)18-6- 19(27-10-26-18)28-8-13(17 (24)9-28)12-4-15(22)16(23 )5-14(12)21/h2-7,10,13,17 H,8-9,24H2,1H3/t13-,17+/m 1/s1; IFKWHPAWYJARQJ-DYVFJYSZSA-N |
COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3 )N)c4cc(c(cc4F)F)F; COc1ccc(cn1)c2cc(ncn 2)N3CC(C(C3)N)c4cc(c(cc4F)F)F; COc1ccc(c n1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F) c(F)cc4F; Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2c cc(OC)nc2)c3)CC4N; COc1ccc(cn1)c2cc(ncn2 )N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F |
(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE |
| 37806 | PZG ZINC000584905660 |
0 | C14 H18 N7 O7 P | InChI=1S/C14H18N7O7P/c1-5 -7(2-17-20-5)29(25,26)27- 3-6-9(22)10(23)13(28-6)21 -4-16-8-11(21)18-14(15)19 -12(8)24/h2,4,6,9-10,13,2 2-23H,3H2,1H3,(H,17,20)(H ,25,26)(H3,15,18,19,24)/t 6-,9-,10-,13-/m1/s1; KSGRBDIXLOOOHG-ZRFIDHNTSA-N |
Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c (c[nH]n1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1n[nH ]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4C(=O)NC(=Nc34)N; Cc1c(c[nH]n1)P(= O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O) O |
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid |
| 37807 | PZH CHEMBL138621 ZINC000000404752 |
4 | C7 H8 Br N | InChI=1S/C7H8BrN/c8-7-3-1 -6(5-9)2-4-7/h1-4H,5,9H2; XRNVSPDQTPVECU-UHFFFAOYSA-N |
Brc1ccc(cc1)CN; NCc1ccc(Br)cc1; c1cc(ccc 1CN)Br |
1-(4-BROMOPHENYL)METHANAMINE; 4-BROMOBENZYLAMINE |
| 37808 | PZI CHEMBL36715 DB09210 ZINC000003812874 |
17 | C6 H10 N2 O2 | InChI=1S/C6H10N2O2/c7-5(9 )4-8-3-1-2-6(8)10/h1-4H2, (H2,7,9); GMZVRMREEHBGGF-UHFFFAOYSA-N |
C1CC(=O)N(C1)CC(=O)N; NC(=O)CN1CCCC1=O | 2-(2-oxopyrrolidin-1-yl)acetamide |
| 37809 | PZJ CHEMBL4533934 ZINC000032743327 |
7 | C14 H19 Cl N2 O3 S | InChI=1S/C14H19ClN2O3S/c1 5-11-3-1-2-4-12(11)16-5-7 -17(8-6-16)13-9-21(19,20) 10-14(13)18/h1-4,13-14,18 H,5-10H2/t13-,14-/m0/s1; CRYVRLLTCKZRFB-KBPBESRZSA-N |
C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O ; O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3cc ccc3Cl; c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O )CC3O)Cl; c1ccc(c(c1)N2CCN(CC2)[C@H]3CS( =O)(=O)C[C@@H]3O)Cl; O[C@H]1C[S](=O)(=O) C[C@@H]1N2CCN(CC2)c3ccccc3Cl |
(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol |
| 37810 | PZK | 1 | C15 H11 F N6 | InChI=1S/C15H11FN6/c16-12 -3-1-2-10(4-12)7-22-8-11( 6-21-22)14-13(5-17)15(18) 20-9-19-14/h1-4,6,8-9H,7H 2,(H2,18,19,20); VYNWCICHANBKCE-UHFFFAOYSA-N |
c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N; Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N |
4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
| 37811 | PZL CHEMBL456649 DB08446 ZINC000033360191 |
1 | C19 H10 Br Cl F N5 O | InChI=1S/C19H10BrClFN5O/c 20-15-2-1-11(7-16-14-3-4- 24-26-19(14)27-25-16)17(2 2)18(15)28-13-6-10(9-23)5 -12(21)8-13/h1-6,8H,7H2,( H,25,26,27); OHQMEDBYNUAVNE-UHFFFAOYSA-N |
Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl )cc(c4)C#N; N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3n nc2nnccc23)cc(Cl)c4; c1cc(c(c(c1Cc2c3ccn nc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br |
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile |
| 37812 | PZM CHEMBL12720 ZINC000000157596 |
4 | C8 H11 N O | InChI=1S/C8H11NO/c1-10-8- 4-2-7(6-9)3-5-8/h2-5H,6,9 H2,1H3; IDPURXSQCKYKIJ-UHFFFAOYSA-N |
COc1ccc(cc1)CN; O(c1ccc(cc1)CN)C; COc1cc c(CN)cc1 |
1-(4-METHOXYPHENYL)METHANAMINE; P-METHOXYBENZYLAMINE |
| 37813 | PZN | 4 | C28 H44 N7 O6 | InChI=1S/C28H45N7O6/c1-8- 10-11-12-13-34(7)16-22(36 )19(14-24(37)38)30-26(39) 21(9-2)35-17-23(28(4,5)6) 31-25(27(35)40)29-15-20-1 8(3)32-41-33-20/h17,19,21 H,8-16H2,1-7H3,(H,29,31)( H,30,39)(H,37,38)/p-1/t19 -,21-/m0/s1; XIMITGPWYYFUQF-FPOVZHCZSA-M |
CCCCCCN(C)CC(=O)C(CC(=O)[O-])NC(=O)C(CC) N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C; CC CCCCN(C)CC(=O)[CH](CC([O-])=O)NC(=O)[CH] (CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C; [O-]C(=O)CC(C(=O)CN(CCCCCC)C)NC(=O)C(N1C (=O)C(=NC(=C1)C(C)(C)C)NCc2nonc2C)CC; CC CCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@ H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C ; CCCCCC[N@](C)CC(=O)[C@H](CC(=O)[O-])NC (=O)[C@H](CC)N1C=C(N=C(C1=O)NCc2c(non2)C )C(C)(C)C |
3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION |
| 37814 | PZO CHEMBL15967 DB02757 ZINC000000895257 |
13 | C3 H4 N2 | InChI=1S/C3H4N2/c1-2-4-5- 3-1/h1-3H,(H,4,5); WTKZEGDFNFYCGP-UHFFFAOYSA-N |
n1cccn1; [nH]1cccn1; c1c[nH]nc1 | PYRAZOLE |
| 37815 | PZP | 1 | C8 H11 N2 O5 P | InChI=1S/C8H11N2O5P/c1-5- 8(11)7(2-9)6(3-10-5)4-15- 16(12,13)14/h2-3,9,11H,4H 2,1H3,(H2,12,13,14)/b9-2+; CLOXDHRIVOURLQ-XNWCZRBMSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=N)O; O=P(O)(O )OCc1cnc(c(O)c1C=[N@H])C; Cc1ncc(CO[P](O )(O)=O)c(C=N)c1O; [H]/N=C/c1c(cnc(c1O)C) COP(=O)(O)O |
[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate; pyridoximine-5'-phosphate |
| 37816 | PZQ CHEMBL1235551 DB11749 ZINC000000000655 |
1 | C19 H24 N2 O2 | InChI=1S/C19H24N2O2/c22-1 8-13-20(19(23)15-7-2-1-3- 8-15)12-17-16-9-5-4-6-14( 16)10-11-21(17)18/h4-6,9, 15,17H,1-3,7-8,10-13H2/t1 7-/m0/s1; FSVJFNAIGNNGKK-KRWDZBQOSA-N |
O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCC C4; O=C1CN(C[CH]2N1CCc3ccccc23)C(=O)C4CC CCC4; c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O )C4CCCCC4; c1ccc2c(c1)CCN3C2CN(CC3=O)C(= O)C4CCCCC4; O=C4N2CCc1c(cccc1)C2CN(C(=O) C3CCCCC3)C4 |
PRAZIQUANTEL |
| 37817 | PZR ZINC000058041726 |
0 | C6 H5 N3 | InChI=1S/C6H5N3/c1-2-7-3- 5-4-8-9-6(1)5/h1-4H,(H,8, 9); WCXFPLXZZSWROM-UHFFFAOYSA-N |
[nH]1ncc2cnccc12; n1ccc2c(c1)cnn2; c1cnc c2c1[nH]nc2 |
1H-pyrazolo[4,3-c]pyridine |
| 37818 | PZS ZINC000584905664 |
1 | C22 H25 N O6 | InChI=1S/C22H25NO6/c1-4-5 -6-10-13-16-14(2)17(24)21 (29-16)19(26)22(28-3,23-2 0(21)27)18(25)15-11-8-7-9 -12-15/h7-13,19,26H,4-6H2 ,1-3H3,(H,23,27)/b13-10+/ t19-,21-,22-/m1/s1; WDHGEYIVJHPIOB-HVQJOPHCSA-N |
CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC 2=O)(OC)C(=O)c3ccccc3; CCCC/C=C/C1=C(C(= O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3cc ccc3)OC)O)C; CCCC\C=C\C1=C(C)C(=O)[C@@]2 (O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc 3; CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(= O)c3ccccc3)OC)O)C |
(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| 37819 | PZU | 0 | C6 H12 O4 | InChI=1S/C6H12O4/c1-3-4(7 )2-5(8)6(9)10-3/h3-9H,2H2 ,1H3/t3-,4+,5-,6+/m1/s1; KYPWIZMAJMNPMJ-MOJAZDJTSA-N |
CC1C(CC(C(O1)O)O)O; C[C@H]1O[C@H](O)[C@H ](O)C[C@@H]1O; C[CH]1O[CH](O)[CH](O)C[CH ]1O; OC1C(OC(O)C(O)C1)C; C[C@@H]1[C@H](C [C@H]([C@H](O1)O)O)O |
alpha-D-Paratopyranose; alpha-D-Paratose; 3,6-dideoxy-alpha-D-ribo-hexopyranose; 3,6-dideoxy-alpha-D-glucopyranose; 3,6-dideoxy-alpha-D-allopyranose; 3-deoxy-alpha-D-quinovopyranose; D-Paratose; Paratose |
| 37820 | PZV CHEMBL4470644 ZINC000058290514 |
8 | C16 H15 F N2 O3 S | InChI=1S/C16H15FN2O3S/c1- 18-23(21,22)12-6-7-15-11( 10-12)8-9-19(15)16(20)13- 4-2-3-5-14(13)17/h2-7,10, 18H,8-9H2,1H3; MLAUXXOCJYXBIG-UHFFFAOYSA-N |
c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c 23; CN[S](=O)(=O)c1ccc2N(CCc2c1)C(=O)c3c cccc3F; CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c 3ccccc3F |
1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide |
| 37821 | PZW CHEMBL3356470 ZINC000098209327 |
2 | C15 H19 N5 O2 | InChI=1S/C15H19N5O2/c1-8- 3-13-12(4-11(8)17-10-5-16 -6-10)20-9(2)15(21)19-18- 14(20)7-22-13/h3-4,9-10,1 6-17H,5-7H2,1-2H3,(H,19,2 1)/t9-/m1/s1; YWULJUISHNTGOC-SECBINFHSA-N |
C[CH]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc2 3; Cc1cc2c(cc1NC3CNC3)N4C(C(=O)NN=C4CO2) C; Cc1cc2c(cc1NC3CNC3)N4[C@@H](C(=O)NN=C 4CO2)C; C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC 4CNC4)cc23; O=C4NN=C1N(c3c(OC1)cc(c(NC2C NC2)c3)C)C4C |
(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one |
| 37822 | PZX ZINC000048764436 |
1 | C11 H11 N3 O2 | InChI=1S/C11H11N3O2/c1-8- 5-10(14-13-8)11(15)16-7-9 -3-2-4-12-6-9/h2-6H,7H2,1 H3,(H,13,14); VPQUTEUTVVBFOS-UHFFFAOYSA-N |
Cc1cc(n[nH]1)C(=O)OCc2cccnc2; Cc1[nH]nc( c1)C(=O)OCc2cccnc2; O=C(OCc1cccnc1)c2nnc (c2)C |
pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
| 37823 | PZY CHEMBL4576854 |
3 | C30 H37 N3 O4 S2 | InChI=1S/C30H37N3O4S2/c1- 30(2,3)25-11-9-24(10-12-2 5)22-32-16-18-33(19-17-32 )39(36,37)31-28-14-13-26( 21-27(28)29(34)35)38-20-1 5-23-7-5-4-6-8-23/h4-14,2 1,31H,15-20,22H2,1-3H3,(H ,34,35); WIWNZUYJVZDDEH-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc 3ccc(cc3C(=O)O)SCCc4ccccc4; CC(C)(C)c1cc c(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4cccc c4)cc3C(O)=O)cc1; N(c1ccc(cc1C(O)=O)SCCc 2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4) (=O)=O |
2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid |
| 37824 | PZZ DB08447 ZINC000016052442 |
3 | C14 H20 N2 O | InChI=1S/C14H20N2O/c1-16( 2)10-12-9-15-14-11(6-4-8- 17)5-3-7-13(12)14/h3,5,7, 9,15,17H,4,6,8,10H2,1-2H3; KKQDXWHOFSMCSA-UHFFFAOYSA-N |
CN(C)Cc1c[nH]c2c1cccc2CCCO; CN(C)Cc1c[nH ]c2c(CCCO)cccc12; OCCCc1cccc2c1ncc2CN(C) C |
3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL |
| 37825 | Q00 ZINC000098209328 |
0 | C19 H24 N2 O2 | InChI=1S/C19H24N2O2/c20-1 7(13-15-7-3-1-4-8-15)11-1 2-21-18(19(22)23)14-16-9- 5-2-6-10-16/h1-10,17-18,2 1H,11-14,20H2,(H,22,23)/t 17-,18+/m1/s1; SVTKCQQHQNLSOX-MSOLQXFVSA-N |
c1ccc(cc1)CC(CCNC(Cc2ccccc2)C(=O)O)N; N[ CH](CCN[CH](Cc1ccccc1)C(O)=O)Cc2ccccc2; c1ccc(cc1)C[C@@H](CCN[C@@H](Cc2ccccc2)C( =O)O)N; N[C@H](CCN[C@@H](Cc1ccccc1)C(O)= O)Cc2ccccc2; O=C(O)C(NCCC(N)Cc1ccccc1)Cc 2ccccc2 |
N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine |
| 37826 | Q01 CHEMBL4525910 |
6 | C30 H36 N4 O5 S2 | InChI=1S/C30H36N4O5S2/c1- 30(2,3)22-9-11-24(12-10-2 2)33-16-18-34(19-17-33)41 (38,39)32-27-14-13-25(21- 26(27)29(36)37)40-20-15-2 8(35)31-23-7-5-4-6-8-23/h 4-14,21,32H,15-20H2,1-3H3 ,(H,31,35)(H,36,37); STJXGZZMVAELRV-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3 ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4; CC(C)(C )c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(S CCC(=O)Nc4ccccc4)cc3C(O)=O; c1(ccccc1)NC (CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc( C(C)(C)C)cc2)CC3)cc4)=O |
2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid |
| 37827 | Q02 ZINC000001643275 |
2 | C7 H10 N O3 P | InChI=1S/C7H10NO3P/c8-7(1 2(9,10)11)6-4-2-1-3-5-6/h 1-5,7H,8H2,(H2,9,10,11)/t 7-/m1/s1; ZKFNOUUKULVDOB-SSDOTTSWSA-N |
N[CH](c1ccccc1)[P](O)(O)=O; N[C@@H](c1cc ccc1)[P](O)(O)=O; O=P(O)(O)C(N)c1ccccc1; c1ccc(cc1)C(N)P(=O)(O)O; c1ccc(cc1)[C@H ](N)P(=O)(O)O |
[(R)-amino(phenyl)methyl]phosphonic acid |
| 37828 | Q03 CHEMBL1673067 |
1 | C7 H16 N O3 P | InChI=1S/C7H16NO3P/c8-7(1 2(9,10)11)6-4-2-1-3-5-6/h 6-7H,1-5,8H2,(H2,9,10,11) /t7-/m1/s1; OOGDWWCJEPHBDQ-SSDOTTSWSA-N |
C1CCC(CC1)[C@H](N)P(=O)(O)O; C1CCC(CC1)C (N)P(=O)(O)O; N[CH](C1CCCCC1)[P](O)(O)=O ; O=P(O)(O)C(N)C1CCCCC1; N[C@@H](C1CCCCC 1)[P](O)(O)=O |
[(R)-amino(cyclohexyl)methyl]phosphonic acid |
| 37829 | Q04 | 1 | C8 H18 N O3 P | InChI=1S/C8H18NO3P/c9-8(1 3(10,11)12)6-7-4-2-1-3-5- 7/h7-8H,1-6,9H2,(H2,10,11 ,12)/t8-/m1/s1; VWVYLBIQWASACG-MRVPVSSYSA-N |
C1CCC(CC1)C[C@H](N)P(=O)(O)O; C1CCC(CC1) CC(N)P(=O)(O)O; N[CH](CC1CCCCC1)[P](O)(O )=O; O=P(O)(O)C(N)CC1CCCCC1; N[C@@H](CC1 CCCCC1)[P](O)(O)=O |
[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid |
| 37830 | Q05 CHEMBL2414435 ZINC000095921104 |
3 | C22 H24 F N3 O | InChI=1S/C22H24FN3O/c1-16 -10-20(26-22(24)11-16)15- 27-21-7-3-5-18(13-21)14-2 5-9-8-17-4-2-6-19(23)12-1 7/h2-7,10-13,25H,8-9,14-1 5H2,1H3,(H2,24,26); DDZKIKXHCIUETL-UHFFFAOYSA-N |
Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc 3; Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c 2)c1; Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cc cc(c3)F |
6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine |
| 37831 | Q06 ZINC000035882179 |
1 | C8 H18 N O3 P | InChI=1S/C8H18NO3P/c9-8(1 3(10,11)12)6-5-7-3-1-2-4- 7/h7-8H,1-6,9H2,(H2,10,11 ,12)/t8-/m1/s1; ZLDKOVICXZHRSD-MRVPVSSYSA-N |
N[CH](CCC1CCCC1)[P](O)(O)=O; N[C@@H](CCC 1CCCC1)[P](O)(O)=O; C1CCC(C1)CCC(N)P(=O) (O)O; O=P(O)(O)C(N)CCC1CCCC1; C1CCC(C1)C C[C@H](N)P(=O)(O)O |
[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid |
| 37832 | Q07 | 2 | C6 H16 N O3 P | InChI=1S/C6H16NO3P/c1-3-4 -5(2)6(7)11(8,9)10/h5-6H, 3-4,7H2,1-2H3,(H2,8,9,10) /t5-,6+/m0/s1; AMCULSZUZIHVRH-NTSWFWBYSA-N |
CCC[C@H](C)[C@H](N)[P](O)(O)=O; CCC[CH]( C)[CH](N)[P](O)(O)=O; O=P(O)(O)C(N)C(CCC )C; CCCC(C)C(N)P(=O)(O)O; CCC[C@H](C)[C@ H](N)P(=O)(O)O |
[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid |
| 37833 | Q08 ZINC000035962600 |
2 | C8 H20 N O3 P | InChI=1S/C8H20NO3P/c1-3-5 -7(6-4-2)8(9)13(10,11)12/ h7-8H,3-6,9H2,1-2H3,(H2,1 0,11,12)/t8-/m1/s1; PERCJHHIZBJKQX-MRVPVSSYSA-N |
CCCC(CCC)[C@H](N)P(=O)(O)O; CCCC(CCC)[C@ H](N)[P](O)(O)=O; CCCC(CCC)[CH](N)[P](O) (O)=O; O=P(O)(O)C(N)C(CCC)CCC; CCCC(CCC) C(N)P(=O)(O)O |
[(1R)-1-amino-2-propylpentyl]phosphonic acid |
| 37834 | Q09 ZINC000003044946 |
2 | C27 H33 N3 O2 | InChI=1S/C27H33N3O2/c1-3- 32-22-14-12-21(13-15-22)2 6-19-24(23-10-4-5-11-25(2 3)29-26)27(31)28-16-8-18- 30-17-7-6-9-20(30)2/h4-5, 10-15,19-20H,3,6-9,16-18H 2,1-2H3,(H,28,31)/t20-/m1 /s1; CJAGKBRBMHETMY-HXUWFJFHSA-N |
CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C) c4ccccc4n2; CCOc1ccc(cc1)c2cc(c3ccccc3n2 )C(=O)NCCCN4CCCCC4C; CCOc1ccc(cc1)c2cc(c 3ccccc3n2)C(=O)NCCCN4CCCC[C@H]4C; CCOc1c cc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccc cc4n2 |
2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide |
| 37835 | Q0A CHEMBL4440719 |
8 | C26 H28 F N3 O4 S2 | InChI=1S/C26H28FN3O4S2/c2 7-22-8-6-21(7-9-22)19-29- 13-15-30(16-14-29)36(33,3 4)28-25-11-10-23(18-24(25 )26(31)32)35-17-12-20-4-2 -1-3-5-20/h1-11,18,28H,12 -17,19H2,(H,31,32); WLQPDKMUGJLFLQ-UHFFFAOYSA-N |
OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N 3CCN(CC3)Cc4ccc(F)cc4; c1ccc(cc1)CCSc2cc c(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc (cc4)F; c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)C C2)=O)ccc(SCCc3ccccc3)c4)C(O)=O |
2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid |
| 37836 | Q0B ZINC000002195776 |
1 | C22 H22 Cl N5 O2 | InChI=1S/C22H22ClN5O2/c1- 2-30-13-7-12-25-22(29)18- 19-21(27-16-10-5-4-9-15(1 6)26-19)28(20(18)24)17-11 -6-3-8-14(17)23/h3-6,8-11 H,2,7,12-13,24H2,1H3,(H,2 5,29); JFHMDUNXLJNQOU-UHFFFAOYSA-N |
Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCC COCC)N; CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n( c1N)c4ccccc4Cl; CCOCCCNC(=O)c1c(N)n(c2cc ccc2Cl)c3nc4ccccc4nc13 |
2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
| 37837 | Q0C | 2 | C18 H17 Cl N4 O | InChI=1S/C18H17ClN4O/c1-1 2-17(14-8-10-20-11-9-14)2 2-23-18(12)21-16(24)7-4-1 3-2-5-15(19)6-3-13/h2-3,5 -6,8-11H,4,7H2,1H3,(H2,21 ,22,23,24); YPBDFUFBFVQJPF-UHFFFAOYSA-N |
Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc 3; Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2 )c1C; Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc (Cl)cc3 |
3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide |
| 37838 | Q0D CHEMBL4457901 |
4 | C25 H21 N O4 S2 | InChI=1S/C25H21NO4S2/c27- 25(28)23-17-21(31-15-14-1 8-6-2-1-3-7-18)11-13-24(2 3)26-32(29,30)22-12-10-19 -8-4-5-9-20(19)16-22/h1-1 3,16-17,26H,14-15H2,(H,27 ,28); NSEKHDVVZNMXDE-UHFFFAOYSA-N |
OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c 3ccc4ccccc4c3; c1ccc(cc1)CCSc2ccc(c(c2)C (=O)O)NS(=O)(=O)c3ccc4ccccc4c3; c1(cc(cc c1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C (O)=O |
2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid |
| 37839 | Q0E | 1 | C14 H11 N7 | InChI=1S/C14H11N7/c15-4-1 2-13(18-9-19-14(12)16)11- 6-20-21(8-11)7-10-2-1-3-1 7-5-10/h1-3,5-6,8-9H,7H2, (H2,16,18,19); CXHWYZDXLJBAJA-UHFFFAOYSA-N |
c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N; Nc 1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N |
4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile |
| 37840 | Q0F | 1 | C33 H43 Cl N2 O9 | InChI=1S/C33H43ClN2O9/c1- 8-9-13-28(38)44-26-17-27( 37)36(5)22-15-21(16-23(41 -6)29(22)34)14-19(2)11-10 -12-25(42-7)33(40)18-24(4 3-31(39)35-33)20(3)30-32( 26,4)45-30/h8,10-12,15-16 ,20,24-26,30,40H,1,9,13-1 4,17-18H2,2-7H3,(H,35,39) /b12-10+,19-11+/t20-,24-, 25-,26+,30+,32+,33+/m1/s1; LEFRLETVDBIZOP-JPOUEXQWSA-N |
C[C@@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3 cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@ H]1O4)C)OC(=O)CCC=C)C)\C)OC)(NC(=O)O2)O; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C) C(=O)C[CH](OC(=O)CCC=C)[C]3(C)O[CH]3[CH] (C)[CH]4C[C]1(O)NC(=O)O4; CC1C2CC(C(C=CC =C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4) C)OC(=O)CCC=C)C)C)OC)(NC(=O)O2)O; CO[C@@ H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C( =O)C[C@H](OC(=O)CCC=C)[C@]3(C)O[C@H]3[C@ H](C)[C@H]4C[C@@]1(O)NC(=O)O4 |
[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate |
| 37841 | Q0G CHEMBL4475729 |
3 | C25 H27 N3 O4 S2 | InChI=1S/C25H27N3O4S2/c29 -25(30)23-19-22(33-18-13- 20-7-3-1-4-8-20)11-12-24( 23)26-34(31,32)28-16-14-2 7(15-17-28)21-9-5-2-6-10- 21/h1-12,19,26H,13-18H2,( H,29,30); DTSFWGSGVLNQNG-UHFFFAOYSA-N |
c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O )N3CCN(CC3)c4ccccc4; C2CN(c1ccccc1)CCN2S (=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O; OC (=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3C CN(CC3)c4ccccc4 |
5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid |
| 37842 | Q0H CHEMBL5574691 |
1 | C15 H10 F2 N6 | InChI=1S/C15H10F2N6/c16-1 2-2-1-9(3-13(12)17)6-23-7 -10(5-22-23)14-11(4-18)15 (19)21-8-20-14/h1-3,5,7-8 H,6H2,(H2,19,20,21); XIBXZPKIDAMNCF-UHFFFAOYSA-N |
c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F ; Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N |
4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
| 37843 | Q0I | 5 | C22 H19 Cl N2 O3 | InChI=1S/C22H19ClN2O3/c1- 2-21(26)25(19-13-24-12-14 -5-3-4-6-16(14)19)22(27)1 7-9-10-28-20-8-7-15(23)11 -18(17)20/h3-8,11-13,17H, 2,9-10H2,1H3/t17-/m1/s1; ODIAOSOAUUATBH-QGZVFWFLSA-N |
CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc 4c3cc(cc4)Cl; CCC(=O)N(C(=O)[CH]1CCOc2cc c(Cl)cc12)c3cncc4ccccc34; CCC(=O)N(c1cnc c2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21; CCC(= O)N(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4) Cl; CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc1 2)c3cncc4ccccc34 |
(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 37844 | Q0J CHEMBL487581 ZINC000040423352 |
1 | C19 H14 F N3 | InChI=1S/C19H14FN3/c1-13- 2-7-17-18(14-8-10-21-11-9 -14)19(22-23(17)12-13)15- 3-5-16(20)6-4-15/h2-12H,1 H3; DLJKUEGEDDMTMQ-UHFFFAOYSA-N |
Cc1ccc2n(c1)nc(c3ccc(F)cc3)c2c4ccncc4; c 1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F; Cc 1ccc2c(c(nn2c1)c3ccc(cc3)F)c4ccncc4 |
2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine |
| 37845 | Q0K CHEMBL3318496 ZINC000222800223 |
4 | C13 H12 N4 O | InChI=1S/C13H12N4O/c1-7-2 -4-8(5-3-7)9-6-15-11-10(9 )12(18)17-13(14)16-11/h2- 6H,1H3,(H4,14,15,16,17,18 ); ZVGJANRRWBZTJO-UHFFFAOYSA-N |
O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C; Cc1ccc (cc1)c2c[nH]c3N=C(N)NC(=O)c23; Cc1ccc(cc 1)c2c[nH]c3c2C(=O)NC(=N3)N |
2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one |
| 37846 | Q0L | 2 | C33 H39 Cl N9 O14 P2 | InChI=1S/C33H38ClN9O14P2/ c1-16-23(40-41-30(16)39-2 2(44)7-4-17-2-5-19(34)6-3 -17)18-8-10-42(11-9-18)32 -27(47)25(45)20(55-32)12- 53-58(49,50)57-59(51,52)5 4-13-21-26(46)28(48)33(56 -21)43-15-38-24-29(35)36- 14-37-31(24)43/h2-3,5-6,8 -11,14-15,20-21,25-28,32- 33,45-48H,4,7,12-13H2,1H3 ,(H5,35,36,37,39,44,49,50 ,51,52)/p+1/t20-,21-,25-, 26-,27-,28-,32-,33-/m1/s1; ZUCLWQBFOAKJPV-AEGDQXHESA-O |
Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+ ](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)( =O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc 7c(N)ncnc67)[C@@H](O)[C@H]4O; Cc1c([nH]n c1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)C4C( C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n 6cnc7c6ncnc7N)O)O)O)O; Cc1c(NC(=O)CCc2cc c(Cl)cc2)n[nH]c1c3cc[n+](cc3)[CH]4O[CH]( CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH] (O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O ; Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[ n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n 3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O; Cc1c([n H]nc1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)[ C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP (=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6 cnc7c6ncnc7N)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37847 | Q0M CHEMBL4472649 |
2 | C19 H17 Br Cl N3 O5 S | InChI=1S/C19H17BrClN3O5S/ c1-23-18(27)12-5-10(19(9- 22)3-2-4-19)6-14(16(12)25 )24-30(28,29)15-8-11(20)7 -13(21)17(15)26/h5-8,24-2 6H,2-4H2,1H3,(H,23,27); COYGYHFILXAMSQ-UHFFFAOYSA-N |
CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O )Cl)Br)C3(CCC3)C#N; c3(NS(c1cc(cc(c1O)Cl )Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3 )O; CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)c c(Cl)c2O)c1O)C3(CCC3)C#N |
3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide |
| 37848 | Q0N | 1 | C14 H17 N7 O | InChI=1S/C14H17N7O/c15-7- 12-13(17-10-18-14(12)16)1 1-8-19-21(9-11)2-1-20-3-5 -22-6-4-20/h8-10H,1-6H2,( H2,16,17,18); DSZOJRUPLFLUKW-UHFFFAOYSA-N |
Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N; c1c(c n(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N |
4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile |
| 37849 | Q0O | 1 | C19 H14 O3 | InChI=1S/C19H14O3/c20-12- 9-13(22-19(21)10-12)11-18 -16-7-3-1-5-14(16)15-6-2- 4-8-17(15)18/h1-8,10-11,1 3,20H,9H2/t13-/m0/s1; ZCHUYZRQWDZXJO-ZDUSSCGKSA-N |
c1ccc2c(c1)-c3ccccc3C2=C[C@@H]4CC(=CC(=O )O4)O; OC1=CC(=O)O[CH](C1)C=C2c3ccccc3c4 ccccc24; c1ccc2c(c1)-c3ccccc3C2=CC4CC(=C C(=O)O4)O; OC1=CC(=O)O[C@@H](C1)C=C2c3cc ccc3c4ccccc24; O=C1C=C(O)CC(/C=C2\c3cccc c3c3ccccc23)O1 |
(6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one |
| 37850 | Q0P | 1 | C18 H20 N3 O8 P | InChI=1S/C18H20N3O8P/c1-1 0-17(23)13(11(7-20-10)9-2 9-30(26,27)28)8-21-15(18( 24)25)6-16(22)12-4-2-3-5- 14(12)19/h2-5,7-8,15,23H, 6,9,19H2,1H3,(H,24,25)(H2 ,26,27,28)/b21-8+/t15-/m0 /s1; PUWQXAONJQUTHM-SJTXTDJHSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2cc ccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C =N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O; Cc1c( c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2 ccccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c (C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O; C (/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2cc ccc2N)=O)C(O)=O |
(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid |
| 37851 | Q0Q | 1 | C16 H14 N6 | InChI=1S/C16H14N6/c1-11(1 2-5-3-2-4-6-12)22-9-13(8- 21-22)15-14(7-17)16(18)20 -10-19-15/h2-6,8-11H,1H3, (H2,18,19,20)/t11-/m1/s1; YHDDGKWKOCFLDB-LLVKDONJSA-N |
C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C# N; C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc 3; CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N ; C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3cccc c3 |
4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
| 37852 | Q0R ZINC000004299178 |
8 | C10 H11 F2 N | InChI=1S/C10H11F2N/c11-7- 3-4-9(12)8(6-7)10-2-1-5-1 3-10/h3-4,6,10,13H,1-2,5H 2/t10-/m1/s1; NCXSNNVYILYEBC-SNVBAGLBSA-N |
Fc1ccc(F)c(c1)[CH]2CCCN2; c1cc(c(cc1F)C2 CCCN2)F; Fc1ccc(F)c(c1)[C@H]2CCCN2 |
2-[2,5-bis(fluoranyl)phenyl]pyrrolidine |
| 37853 | Q0S CHEMBL4475470 |
2 | C13 H11 Br F5 N O5 S3 | InChI=1S/C13H11BrF5NO5S3/ c1-26(22,23)10-5-9(6-11(7 -10)28(15,16,17,18)19)20- 27(24,25)13-4-8(14)2-3-12 (13)21/h2-7,20-21H,1H3; GXKWWSXTDOWSFB-UHFFFAOYSA-N |
CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(= O)(=O)c2cc(ccc2O)Br; c1(cc(ccc1O)Br)S(Nc 2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O) =O; C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br )ccc2O)cc(c1)[S](F)(F)(F)(F)F |
5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide |
| 37854 | Q0T | 1 | C12 H12 N6 O2 | InChI=1S/C12H12N6O2/c1-2- 20-10(19)6-18-5-8(4-17-18 )11-9(3-13)12(14)16-7-15- 11/h4-5,7H,2,6H2,1H3,(H2, 14,15,16); PNBCCOMJHGKSBL-UHFFFAOYSA-N |
CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N; CCOC(= O)Cn1cc(cn1)c2c(c(ncn2)N)C#N |
ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate |
| 37855 | Q0U | 2 | C25 H34 F3 N8 O14 P2 | InChI=1S/C25H33F3N8O14P2/ c1-34(24(41)30-9-25(26,27 )28)6-12-2-4-35(5-3-12)22 -18(39)16(37)13(48-22)7-4 6-51(42,43)50-52(44,45)47 -8-14-17(38)19(40)23(49-1 4)36-11-33-15-20(29)31-10 -32-21(15)36/h2-5,10-11,1 3-14,16-19,22-23,37-40H,6 -9H2,1H3,(H4-,29,30,31,32 ,41,42,43,44,45)/p+1/t13- ,14-,16-,17-,18-,19-,22-, 23-/m1/s1; APAAALLQLBDNPD-LWKDBSCFSA-O |
CN(Cc1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O )O)C(=O)NCC(F)(F)F; CN(Cc1cc[n+](cc1)[C@ H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(= O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cn c5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F; FC(F )(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O )(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O )C2O)C(O)C1O; CN(Cc1cc[n+](cc1)[C@@H]2O[ C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@ H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@ @H](O)[C@H]2O)C(=O)NCC(F)(F)F; CN(Cc1cc[ n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(= O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n cnc45)[CH](O)[CH]2O)C(=O)NCC(F)(F)F |
[[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37856 | Q0W | 1 | C10 H10 N6 | InChI=1S/C10H10N6/c1-2-16 -5-7(4-15-16)9-8(3-11)10( 12)14-6-13-9/h4-6H,2H2,1H 3,(H2,12,13,14); UXGKYAIKFHQQGH-UHFFFAOYSA-N |
CCn1cc(cn1)c2ncnc(N)c2C#N; CCn1cc(cn1)c2 c(c(ncn2)N)C#N |
4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile |
| 37857 | Q0X | 6 | C15 H12 O7 | InChI=1S/C15H12O7/c16-8-5 -11(19)14(12(20)6-8)15(22 )13(21)4-7-1-2-9(17)10(18 )3-7/h1-6,16-21H/b13-4-; CUYYQQQQHCDPCX-PQMHYQBVSA-N |
Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O) c2; c1cc(c(cc1/C=C(/C(=O)c2c(cc(cc2O)O)O )\O)O)O; Oc1cc(O)c(c(O)c1)C(=O)/C(O)=C/c 2ccc(O)c(O)c2; c1cc(c(cc1C=C(C(=O)c2c(cc (cc2O)O)O)O)O)O |
(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one; taxifolin chalcone |
| 37858 | Q0Y CHEMBL4514537 ZINC000035592599 |
2 | C13 H11 Br Cl N O4 S | InChI=1S/C13H11BrClNO4S/c 1-20-12-5-2-8(14)6-13(12) 21(18,19)16-10-7-9(15)3-4 -11(10)17/h2-7,16-17H,1H3; UQWYDZCIYINORK-UHFFFAOYSA-N |
COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br; C Oc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O; c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC |
5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide |
| 37859 | Q0Z | 1 | C14 H11 Cl F N5 | InChI=1S/C14H11ClFN5/c15- 12-13(18-8-19-14(12)17)10 -5-20-21(7-10)6-9-2-1-3-1 1(16)4-9/h1-5,7-8H,6H2,(H 2,17,18,19); SAVYHHAWTAHFAW-UHFFFAOYSA-N |
c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)Cl; Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2 |
5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine |
| 37860 | Q10 CHEMBL2414429 ZINC000095921106 |
2 | C16 H21 N3 O2 | InChI=1S/C16H21N3O2/c1-12 -8-13(19-16(18)9-12)11-21 -15-5-2-4-14(10-15)20-7-3 -6-17/h2,4-5,8-10H,3,6-7, 11,17H2,1H3,(H2,18,19); USONDHXIUNXLQT-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN; O(c2ccc c(OCc1nc(N)cc(c1)C)c2)CCCN; Cc1cc(N)nc(C Oc2cccc(OCCCN)c2)c1 |
6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine |
| 37861 | Q11 CHEMBL1818113 ZINC000069137120 |
1 | C15 H14 N4 O | InChI=1S/C15H14N4O/c1-20- 13-5-3-2-4-10(13)9-6-7-11 -12(8-9)18-15(17)19-14(11 )16/h2-8H,1H3,(H4,16,17,1 8,19); GZWYCJUKEDOCPW-UHFFFAOYSA-N |
COc1ccccc1c2ccc3c(c2)nc(nc3N)N; COc1cccc c1c2ccc3c(N)nc(N)nc3c2; n3c1c(ccc(c1)c2c cccc2OC)c(nc3N)N |
7-(2-methoxyphenyl)quinazoline-2,4-diamine |
| 37862 | Q12 CHEMBL1818114 ZINC000072112326 |
1 | C17 H18 N4 O2 | InChI=1S/C17H18N4O2/c1-9- 6-12-13(20-17(19)21-16(12 )18)8-11(9)10-4-5-14(22-2 )15(7-10)23-3/h4-8H,1-3H3 ,(H4,18,19,20,21); UGJMRAQTQALEME-UHFFFAOYSA-N |
n3c1c(cc(c(c1)c2ccc(OC)c(OC)c2)C)c(nc3N) N; COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C; Cc1cc2c(cc1c3ccc(c(c3)OC)OC)nc(nc2N)N |
7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine |
| 37863 | Q13 CHEMBL2430150 ZINC000095921099 |
5 | C18 H27 N5 O2 | InChI=1S/C18H27N5O2/c1-11 -4-14(22-17(20)6-11)8-24- 10-16(19)13(3)25-9-15-5-1 2(2)7-18(21)23-15/h4-7,13 ,16H,8-10,19H2,1-3H3,(H2, 20,22)(H2,21,23)/t13-,16- /m0/s1; BGQWILAWEWZMTG-BBRMVZONSA-N |
C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C) cc(N)n2; Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(c c(n2)N)C)N; Cc1cc(nc(c1)N)COC[C@@H]([C@H ](C)OCc2cc(cc(n2)N)C)N; n1c(N)cc(cc1COCC (N)C(OCc2nc(N)cc(c2)C)C)C; C[C@H](OCc1cc (C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2 |
6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine) |
| 37864 | Q14 CHEMBL2430148 ZINC000095921107 |
5 | C18 H27 N5 O2 | InChI=1S/C18H27N5O2/c1-12 -5-14(22-17(20)7-12)10-24 -4-3-16(9-19)25-11-15-6-1 3(2)8-18(21)23-15/h5-8,16 H,3-4,9-11,19H2,1-2H3,(H2 ,20,22)(H2,21,23)/t16-/m0 /s1; ZLWWYKPNQBCOKF-INIZCTEOSA-N |
Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2) c1; Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(c c(n2)N)C; n1c(N)cc(cc1COCCC(OCc2nc(N)cc( c2)C)CN)C; Cc1cc(nc(c1)N)COCCC(CN)OCc2cc (cc(n2)N)C; Cc1cc(N)nc(COCC[C@@H](CN)OCc 2cc(C)cc(N)n2)c1 |
6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine |
| 37865 | Q15 CHEMBL2414432 ZINC000095921105 |
3 | C19 H25 N3 O2 | InChI=1S/C19H25N3O2/c1-14 -9-16(22-19(20)10-14)13-2 4-18-4-2-3-17(11-18)23-12 -15-5-7-21-8-6-15/h2-4,9- 11,15,21H,5-8,12-13H2,1H3 ,(H2,20,22); PXVODVINMZHSGT-UHFFFAOYSA-N |
Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1; O( c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3; Cc 1cc(nc(c1)N)COc2cccc(c2)OCC3CCNCC3 |
4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine |
| 37866 | Q16 CHEMBL3109188 ZINC000098209329 |
11 | C19 H27 N5 O2 | InChI=1S/C19H27N5O2/c1-12 -3-15(23-18(20)5-12)10-25 -9-14-7-17(8-22-14)26-11- 16-4-13(2)6-19(21)24-16/h 3-6,14,17,22H,7-11H2,1-2H 3,(H2,20,23)(H2,21,24)/t1 4-,17+/m1/s1; NUKSCYDKRQJOFO-PBHICJAKSA-N |
Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C )cc(N)n3)c1; n1c(cc(cc1N)C)COC2CC(NC2)CO Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)COCC2CC(C N2)OCc3cc(cc(n3)N)C; Cc1cc(N)nc(COC[CH]2 C[CH](CN2)OCc3cc(C)cc(N)n3)c1; Cc1cc(nc( c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N )C |
6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine |
| 37867 | Q17 | 2 | C17 H18 N4 O | InChI=1S/C17H18N4O/c18-10 -5-11-19-16-12-6-1-3-8-14 (12)20-17(21-16)13-7-2-4- 9-15(13)22/h1-4,6-9,22H,5 ,10-11,18H2,(H,19,20,21); VIQWLKJTZBWAFF-UHFFFAOYSA-N |
NCCCNc1nc(nc2ccccc12)c3ccccc3O; c1ccc2c( c1)c(nc(n2)c3ccccc3O)NCCCN; n2c1c(cccc1) c(nc2c3ccccc3O)NCCCN |
2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol |
| 37868 | Q18 CHEMBL2147758 ZINC000002325006 |
1 | C24 H24 N2 O3 | InChI=1S/C24H24N2O3/c27-2 1-10-9-18-23(28)22(13-16- 14-25-20-8-4-3-7-17(16)20 )29-24(18)19(21)15-26-11- 5-1-2-6-12-26/h3-4,7-10,1 3-14,25,27H,1-2,5-6,11-12 ,15H2/b22-13-; IARYZBOIUVHJGF-XKZIYDEJSA-N |
Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c 5ccccc45; O=C1c4ccc(O)c(c4O/C1=C\c3c2ccc cc2nc3)CN5CCCCCC5; c1ccc2c(c1)c(c[nH]2)/ C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O; Oc 1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c 5ccccc45; c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c 4ccc(c(c4O3)CN5CCCCCC5)O |
(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one |
| 37869 | Q19 CHEMBL1818120 ZINC000072116214 |
1 | C17 H16 N4 O | InChI=1S/C17H16N4O/c1-9-6 -14-15(20-17(19)21-16(14) 18)8-13(9)12-5-3-4-11(7-1 2)10(2)22/h3-8H,1-2H3,(H4 ,18,19,20,21); OCMSAMCSELNFPL-UHFFFAOYSA-N |
CC(=O)c1cccc(c1)c2cc3nc(N)nc(N)c3cc2C; C c1cc2c(cc1c3cccc(c3)C(=O)C)nc(nc2N)N; O= C(c3cccc(c2c(cc1c(nc(nc1N)N)c2)C)c3)C |
1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone |
| 37870 | Q1A CHEMBL3109202 ZINC000095920970 |
2 | C23 H23 N5 O2 | InChI=1S/C23H23N5O2/c1-23 (2,3)19-13-20(28-30-19)27 -22(29)26-15-9-7-14(8-10- 15)16-5-4-6-18-17(16)11-1 2-25-21(18)24/h4-13H,1-3H 3,(H2,24,25)(H2,26,27,28, 29); SLRYMOUSQMDJPH-UHFFFAOYSA-N |
O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N )c2ccc3)cc4; CC(C)(C)c1cc(no1)NC(=O)Nc2c cc(cc2)c3cccc4c3ccnc4N; CC(C)(C)c1onc(NC (=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1 |
1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea |
| 37871 | Q1B ZINC000012471834 |
3 | C9 H6 F3 N O2 | InChI=1S/C9H6F3NO2/c10-9( 11,12)15-6-1-2-7-5(3-6)4- 8(14)13-7/h1-3H,4H2,(H,13 ,14); NJZFZLIOCDIELL-UHFFFAOYSA-N |
c1cc2c(cc1OC(F)(F)F)CC(=O)N2; FC(F)(F)Oc 1ccc2NC(=O)Cc2c1 |
5-(trifluoromethyloxy)-1,3-dihydroindol-2-one |
| 37872 | Q1C | 1 | C14 H21 N3 O | InChI=1S/C14H21N3O/c1-11- 4-7-17(8-5-11)10-14(18)16 -13-9-15-6-3-12(13)2/h3,6 ,9,11H,4-5,7-8,10H2,1-2H3 ,(H,16,18); BZNRCHXVMKBNNF-UHFFFAOYSA-N |
O=C(CN1CCC(C)CC1)Nc1cnccc1C; CC1CCN(CC1) CC(=O)Nc2cnccc2C; Cc1ccncc1NC(=O)CN2CCC( CC2)C |
2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide |
| 37873 | Q1D | 2 | C29 H39 B N2 O9 S | InChI=1S/C29H39BN2O9S/c1- 18(2)14-32(42(37,38)22-10 -8-21(9-11-22)30(35)36)15 -26(33)25(12-19-6-4-3-5-7 -19)31-29(34)41-27-20-13- 23-24(27)17-40-28(23)39-1 6-20/h3-11,18,20,23-28,33 ,35-36H,12-17H2,1-2H3,(H, 31,34)/t20-,23-,24-,25+,2 6-,27+,28+/m1/s1; QIKRDCAMSNJRAO-HGKZDDSVSA-N |
B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2cc ccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O; B(c 1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cccc c2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[ C@@H]5OC4)O)CC(C)C)(O)O; c1c(ccc(c1)B(O) O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3) C5CO4)=O)CC(C)C)(=O)=O; CC(C)CN(C[CH](O) [CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4O C[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(= O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3 )[S](=O)(=O)c5ccc(cc5)B(O)O |
{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid |
| 37874 | Q1E CHEMBL4779026 |
2 | C13 H19 N7 O3 S | InChI=1S/C13H19N7O3S/c1-1 4-13(21)4-9-24(22,23)19-7 -5-18(6-8-19)12-3-2-11-16 -15-10-20(11)17-12/h2-3,1 0H,4-9H2,1H3,(H,14,21); KVLQRUOLMVHSTQ-UHFFFAOYSA-N |
CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn 3n2; CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3n ncn3n2 |
~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide |
| 37875 | Q1F | 2 | C26 H36 F3 N8 O14 P2 | InChI=1S/C26H35F3N8O14P2/ c1-12(35(2)25(42)31-9-26( 27,28)29)13-3-5-36(6-4-13 )23-19(40)17(38)14(49-23) 7-47-52(43,44)51-53(45,46 )48-8-15-18(39)20(41)24(5 0-15)37-11-34-16-21(30)32 -10-33-22(16)37/h3-6,10-1 2,14-15,17-20,23-24,38-41 H,7-9H2,1-2H3,(H4-,30,31, 32,33,42,43,44,45,46)/p+1 /t12-,14+,15+,17+,18+,19+ ,20+,23+,24+/m0/s1; OVNSWUKLEAGZOQ-SGZOYAKRSA-O |
CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP( =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O) O)N(C)C(=O)NCC(F)(F)F; FC(F)(F)CNC(=O)N( C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O) (O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C 1O; C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C @@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H ]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O )O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C)C( =O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](CO [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O )[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1) [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n cnc45)[C@@H](O)[C@H]2O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37876 | Q1G CHEMBL4470498 |
1 | C17 H15 Br N2 O4 S | InChI=1S/C17H15BrN2O4S/c1 8-12-3-5-15(22)16(9-12)25 (23,24)20-13-8-11(2-4-14( 13)21)17(10-19)6-1-7-17/h 2-5,8-9,20-22H,1,6-7H2; DMCFTKWJTBOJFX-UHFFFAOYSA-N |
Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(C CC3)C#N; c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC 2)C#N)ccc3O)(=O)=O; c1cc(c(cc1C2(CCC2)C# N)NS(=O)(=O)c3cc(ccc3O)Br)O |
5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide |
| 37877 | Q1H ZINC000008013612 |
1 | C13 H10 F3 N3 O | InChI=1S/C13H10F3N3O/c14- 13(15,16)8-3-4-11-10(6-8) 18-12(17)19(11)7-9-2-1-5- 20-9/h1-6H,7H2,(H2,17,18); QYVPLFHAOLRMBY-UHFFFAOYSA-N |
c1cc(oc1)Cn2c3ccc(cc3nc2N)C(F)(F)F; Nc1n c2cc(ccc2n1Cc3occc3)C(F)(F)F |
1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine |
| 37878 | Q1I | 3 | C22 H28 N6 | InChI=1S/C22H28N6/c1-14(2 )28(4)22-19(21-24-26-27-2 5-21)18(16-10-6-5-7-11-16 )15(3)20(23-22)17-12-8-9- 13-17/h5-7,10-11,14,17H,8 -9,12-13H2,1-4H3,(H,24,25 ,26,27); MCQOBJKNIOQORB-UHFFFAOYSA-N |
CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c 4[nH]nnn4; Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(C2CC CC2)c(C)c(c1c1nnn[NH]1)c1ccccc1 |
(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine |
| 37879 | Q1J CHEMBL4443499 |
2 | C19 H16 Br N O4 S | InChI=1S/C19H16BrNO4S/c1- 25-18-10-8-15(20)12-19(18 )26(23,24)21-16-11-14(7-9 -17(16)22)13-5-3-2-4-6-13 /h2-12,21-22H,1H3; LSOYIZUYLCYRNG-UHFFFAOYSA-N |
COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)c3ccccc3 )Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(ccc2 O)c3ccccc3; c1(ccc(c(c1)S(Nc3c(ccc(c2ccc cc2)c3)O)(=O)=O)OC)Br |
5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide |
| 37880 | Q1K CHEMBL4792093 |
2 | C10 H14 N6 O2 S | InChI=1S/C10H14N6O2S/c1-1 9(17,18)15-6-4-14(5-7-15) 10-3-2-9-12-11-8-16(9)13- 10/h2-3,8H,4-7H2,1H3; UNYVOSROGSXTRY-UHFFFAOYSA-N |
CS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2; C[S]( =O)(=O)N1CCN(CC1)c2ccc3nncn3n2 |
6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine |
| 37881 | Q1L CHEMBL5401469 |
2 | C24 H20 F3 N7 O4 S | InChI=1S/C24H20F3N7O4S/c1 -10-30-15-3-2-12(6-18(15) 39-10)34-24(28-9-29-34)23 -22(37)20(21(36)17(8-35)3 8-23)33-7-16(31-32-33)11- 4-13(25)19(27)14(26)5-11/ h2-7,9,17,20-23,35-37H,8H 2,1H3/t17-,20+,21+,22-,23 -/m1/s1; WCKXBKJSKJYEHK-SUHOFRIBSA-N |
Cc1nc2ccc(cc2s1)n3c(ncn3)C4C(C(C(C(O4)CO )O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O; Cc1sc2c c(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O )[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F) c6; Cc1nc2ccc(cc2s1)n3c(ncn3)[C@H]4[C@@H ]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6c c(c(c(c6)F)F)F)O; Cc1sc2cc(ccc2n1)n3ncnc 3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(n n5)c6cc(F)c(F)c(F)c6 |
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| 37882 | Q1M CHEMBL4515727 |
2 | C14 H11 Br Cl N O6 S | InChI=1S/C14H11BrClNO6S/c 1-23-11-3-2-7(15)4-12(11) 24(21,22)17-10-6-8(16)5-9 (13(10)18)14(19)20/h2-6,1 7-18H,1H3,(H,19,20); HLGWNAJQDWZVDI-UHFFFAOYSA-N |
COc1ccc(cc1S(=O)(=O)Nc2cc(cc(c2O)C(=O)O) Cl)Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl )cc(C(O)=O)c2O; c1c(cc(C(=O)O)c(c1NS(c2c (OC)ccc(c2)Br)(=O)=O)O)Cl |
3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid |
| 37883 | Q1N | 2 | C20 H27 N7 O5 S | InChI=1S/C20H27N7O5S/c1-1 5-12-16(32-25-15)13-19(28 )24-17(20(29)23-7-5-21)14 -33(30,31)27-10-8-26(9-11 -27)18-4-2-3-6-22-18/h2-6 ,12,17,21H,7-11,13-14H2,1 H3,(H,23,29)(H,24,28)/b21 -5-/t17-/m0/s1; RJJWMSGSKPHRAN-NEEXXPDWSA-N |
Cc1cc(on1)CC(=O)NC(CS(=O)(=O)N2CCN(CC2)c 3ccccn3)C(=O)NCC=N; [H]/N=C\CNC(=O)[C@H] (CS(=O)(=O)N1CCN(CC1)c2ccccn2)NC(=O)Cc3c c(no3)C; Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N 2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1; Cc1cc( CC(=O)N[C@@H](C[S](=O)(=O)N2CCN(CC2)c3cc ccn3)C(=O)NCC=N)on1 |
(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide |
| 37884 | Q1O | 2 | C26 H36 F3 N8 O15 P2 | InChI=1S/C26H35F3N8O15P2/ c1-11(35(2)25(43)31-9-26( 27,28)29)12-3-5-36(6-4-12 )22-18(40)16(38)13(50-22) 7-48-53(44,45)52-54(46,47 )49-8-14-17(39)19(41)23(5 1-14)37-10-32-15-20(37)33 -24(30)34-21(15)42/h3-6,1 0-11,13-14,16-19,22-23,38 -41H,7-9H2,1-2H3,(H5-,30, 31,33,34,42,43,44,45,46,4 7)/p+1/t11-,13+,14+,16+,1 7+,18+,19+,22+,23+/m0/s1; AXVQRIRSWQIBFH-NAZZXAPQSA-O |
C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1) [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O) N=C(N)Nc45)[C@@H](O)[C@H]2O; FC(F)(F)CNC (=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O) OP(=O)(O)OCC2OC(n3cnc4c3NC(N)=NC4=O)C(O) C2O)C(O)C1O; CC(c1cc[n+](cc1)C2C(C(C(O2) COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4 NC(=NC5=O)N)O)O)O)O)N(C)C(=O)NCC(F)(F)F; C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[ C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N )O)O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C) C(=O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH]( CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH] (O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[ CH]2O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37885 | Q1P CHEMBL4471200 |
2 | C16 H13 Br F N O6 S | InChI=1S/C16H13BrFNO6S/c1 7-8-3-4-11(20)12(5-8)26(2 4,25)19-10-6-9(7-1-2-7)14 (18)13(15(10)21)16(22)23/ h3-7,19-21H,1-2H2,(H,22,2 3); LZQVQCAIOFNYFL-UHFFFAOYSA-N |
c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c 3cc(ccc3O)Br; OC(=O)c1c(O)c(N[S](=O)(=O) c2cc(Br)ccc2O)cc(C3CC3)c1F; c1cc(c(cc1Br )S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O |
3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid |
| 37886 | Q1Q ZINC000020286073 |
3 | C14 H15 N3 | InChI=1S/C14H15N3/c15-12- 6-7-13-11(8-12)9-16-14(17 -13)10-4-2-1-3-5-10/h1-5, 9,12H,6-8,15H2/t12-/m1/s1; DBOFAIZAMCFPNL-GFCCVEGCSA-N |
c1ccc(cc1)c2ncc3c(n2)CC[C@H](C3)N; N[C@@ H]1CCc2nc(ncc2C1)c3ccccc3; c1ccc(cc1)c2n cc3c(n2)CCC(C3)N; N[CH]1CCc2nc(ncc2C1)c3 ccccc3 |
(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine |
| 37887 | Q1R CHEMBL5273188 |
1 | C21 H17 Cl N2 O2 | InChI=1S/C21H17ClN2O2/c22 -18-12-16(20(25)23-14-15- 7-3-1-4-8-15)11-17(13-18) 21(26)24-19-9-5-2-6-10-19 /h1-13H,14H2,(H,23,25)(H, 24,26); YLFDFYBJVIURMX-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2cc(cc(c2)Cl)C(=O)Nc3c cccc3; Clc1cc(cc(c1)C(=O)Nc2ccccc2)C(=O) NCc3ccccc3 |
5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide |
| 37888 | Q1S | 2 | C20 H21 N5 O2 | InChI=1S/C20H21N5O2/c1-23 -10-12-24(13-11-23)19-7-6 -16(25(26)27)14-18(19)22- 20-17-5-3-2-4-15(17)8-9-2 1-20/h2-9,14H,10-13H2,1H3 ,(H,21,22); BAIHXTXZZNBSED-UHFFFAOYSA-N |
c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3 ccccc3ccn4; CN1CCN(CC1)c2ccc(cc2Nc3c4ccc cc4ccn3)[N+](=O)[O-]; CN1CCN(CC1)c2ccc(c c2Nc3nccc4ccccc34)[N+]([O-])=O |
N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine |
| 37889 | Q1T CHEMBL3586664 ZINC000263621012 |
7 | C19 H25 N5 | InChI=1S/C19H25N5/c1-14-8 -17(23-19(21)9-14)5-4-15- 10-16(13-20)12-18(11-15)2 4(3)7-6-22-2/h8-12,22H,4- 7H2,1-3H3,(H2,21,23); RYFZEWNGJTVNMY-UHFFFAOYSA-N |
CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N; Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N |
3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE |
| 37890 | Q1U | 1 | C18 H15 Cl N2 O2 | InChI=1S/C18H15ClN2O2/c1- 23-15-6-5-13-10-20-11-17( 16(13)9-15)21-18(22)8-12- 3-2-4-14(19)7-12/h2-7,9-1 1H,8H2,1H3,(H,21,22); RPTKBNCKDMLWOT-UHFFFAOYSA-N |
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl; C Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1; Cl c1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OC |
2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide |
| 37891 | Q1V | 0 | C21 H26 N13 O12 P2 | InChI=1S/C21H25N13O12P2/c 22-19-27-13-9(15(37)29-19 )25-5-31(13)17-11(35)7(3- 43-17)45-47(39,40)33-1-2- 34(21(33)24)48(41,42)46-8 -4-44-18(12(8)36)32-6-26- 10-14(32)28-20(23)30-16(1 0)38/h1-2,5-8,11-12,17-18 ,24,35-36H,3-4H2,(H8,22,2 3,27,28,29,30,37,38,39,40 ,41,42)/p+1/t7-,8-,11+,12 +,17+,18+/m0/s1; ZVPUVGSJWNSRDP-QIHYXNHISA-O |
c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N =C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6 N=C(NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O C[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O) O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67) N)[CH]3O; c1c[n+](c(n1P(=O)(O)O[C@H]2CO[ C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O )(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C( NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[ C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O [C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc 67)N)[C@H]3O; OP([n+]4c(n(P(O)(OC1COC(C1 O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C (C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O |
2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| 37892 | Q1W | 1 | C7 H10 O5 | InChI=1S/C7H10O5/c1-7(2,6 (11)12)3-4(8)5(9)10/h3H2, 1-2H3,(H,9,10)(H,11,12); UMLBANZGNKNTIS-UHFFFAOYSA-N |
CC(C)(CC(=O)C(O)=O)C(O)=O; CC(C)(CC(=O)C (=O)O)C(=O)O |
2,2-dimethyl-4-oxidanylidene-pentanedioic acid |
| 37893 | Q1X | 2 | C26 H37 F3 N8 O17 P3 | InChI=1S/C26H36F3N8O17P3/ c1-12(35(2)25(41)31-9-26( 27,28)29)13-3-5-36(6-4-13 )23-19(40)17(38)14(51-23) 7-49-56(45,46)54-57(47,48 )50-8-15-18(39)20(53-55(4 2,43)44)24(52-15)37-11-34 -16-21(30)32-10-33-22(16) 37/h3-6,10-12,14-15,17-20 ,23-24,38-40H,7-9H2,1-2H3 ,(H6-,30,31,32,33,41,42,4 3,44,45,46,47,48)/p+1/t12 -,14+,15+,17+,18+,19+,20+ ,23+,24+/m0/s1; CRCCOQSTJWKHCH-SGZOYAKRSA-O |
C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[ CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3 O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N )ncnc45)[CH](O)[CH]2O; CC(c1cc[n+](cc1)C 2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O 3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N(C)C( =O)NCC(F)(F)F; C[C@H](N(C)C(=O)NCC(F)(F) F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O )O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O) (O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O )[C@H]2O; C[C@@H](c1cc[n+](cc1)[C@H]2[C@ @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc nc5N)OP(=O)(O)O)O)O)O)N(C)C(=O)NCC(F)(F) F; FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C 1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N) ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O |
[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37894 | Q1Y CHEMBL5414047 |
1 | C28 H27 F N4 O4 | InChI=1S/C28H27FN4O4/c29- 23-7-5-17(11-22(23)28(34) 31-14-25-21-3-1-2-4-24(21 )32-33-25)20-9-10-30-13-1 8(20)15-35-19-6-8-26-27(1 2-19)37-16-36-26/h1-8,11- 12,18,20,30H,9-10,13-16H2 ,(H,31,34)(H,32,33)/t18-, 20-/m0/s1; KGSBEYKVWODBRD-ICSRJNTNSA-N |
c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)C4 CCNCC4COc5ccc6c(c5)OCO6; Fc1ccc(cc1C(=O) NCc2[nH]nc3ccccc23)[CH]4CCNC[CH]4COc5ccc 6OCOc6c5; c6(OCC1C(CCNC1)c2ccc(c(c2)C(NC c4c3c(cccc3)nn4)=O)F)cc5c(OCO5)cc6; c1cc c2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)[C@@H] 4CCNC[C@H]4COc5ccc6c(c5)OCO6; Fc1ccc(cc1 C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H] 4COc5ccc6OCOc6c5 |
5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide |
| 37895 | Q1Z | 3 | C6 H8 O5 | InChI=1S/C6H8O5/c1-3(2-4( 7)8)5(9)6(10)11/h3H,2H2,1 H3,(H,7,8)(H,10,11)/t3-/m 1/s1; BJQIUPTURRAODO-GSVOUGTGSA-N |
C[CH](CC(O)=O)C(=O)C(O)=O; C[C@H](CC(=O) O)C(=O)C(=O)O; CC(CC(=O)O)C(=O)C(=O)O; C [C@H](CC(O)=O)C(=O)C(O)=O |
(3~{R})-3-methyl-2-oxidanylidene-pentanedioic acid |
| 37896 | Q20 CHEMBL1818121 ZINC000072116215 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-3- 24-16-5-4-11(9-23)7-13(16 )12-8-15-14(6-10(12)2)17( 19)22-18(20)21-15/h4-9H,3 H2,1-2H3,(H4,19,20,21,22); BDVALXKNVWZHIQ-UHFFFAOYSA-N |
CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O; CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C; O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc 3 |
3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde |
| 37897 | Q21 CHEMBL2348823 ZINC000095601520 |
15 | C25 H19 N3 O3 | InChI=1S/C25H19N3O3/c1-16 (30-22-8-4-6-17-5-2-3-7-2 0(17)22)24(29)27-19-9-10- 23-21(15-19)28-25(31-23)1 8-11-13-26-14-12-18/h2-16 H,1H3,(H,27,29)/t16-/m0/s 1; QCNXGTHMVPSAAC-INIZCTEOSA-N |
O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4cccc c4ccc5)C; CC(C(=O)Nc1ccc2c(c1)nc(o2)c3cc ncc3)Oc4cccc5c4cccc5; C[CH](Oc1cccc2cccc c12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5; C[C@@ H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cc cc5c4cccc5; C[C@H](Oc1cccc2ccccc12)C(=O) Nc3ccc4oc(nc4c3)c5ccncc5 |
(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide |
| 37898 | Q22 DB08448 ZINC000039112944 |
1 | C21 H19 N7 O | InChI=1S/C21H19N7O/c22-19 -18-20(27-21(23)26-19)24- 10-14(25-18)11-28-16-4-2- 1-3-12(16)5-6-13-9-15(29) 7-8-17(13)28/h2-10,16,29H ,1,11H2,(H4,22,23,24,26,2 7)/t16-/m0/s1; PCBWLKUEKANDCL-INIZCTEOSA-N |
Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O) ccc35)cnc2n1; Nc1nc(N)c2nc(CN3[CH]4C=CCC =C4C=Cc5cc(O)ccc35)cnc2n1; Oc1cc2c(cc1)N (C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N; c 1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c( nc(n5)N)N; c1cc2c(cc1O)C=CC3=CCC=C[C@@H] 3N2Cc4cnc5c(n4)c(nc(n5)N)N |
(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol |
| 37899 | Q23 ZINC000002552021 |
0 | C10 H10 O5 S2 | InChI=1S/C10H10O5S2/c11-1 6(12)7-6-9(8-16)15-17(13, 14)10-4-2-1-3-5-10/h1-7,9 H,8H2/t9-/m1/s1; RFHUNIXPGHBTTE-SECBINFHSA-N |
O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2; O=[S ]1(=O)C[CH](O[S](=O)(=O)c2ccccc2)C=C1; c 1ccc(cc1)S(=O)(=O)O[C@H]2CS(=O)(=O)C=C2; O=[S]1(=O)C[C@H](O[S](=O)(=O)c2ccccc2)C =C1; c1ccc(cc1)S(=O)(=O)OC2CS(=O)(=O)C=C 2 |
(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate |
| 37900 | Q24 CHEMBL268354 ZINC000000156374 |
2 | C8 H8 N4 | InChI=1S/C8H8N4/c9-7-5-3- 1-2-4-6(5)11-8(10)12-7/h1 -4H,(H4,9,10,11,12); XELRMPRLCPFTBH-UHFFFAOYSA-N |
c1ccc2c(c1)c(nc(n2)N)N; Nc1nc(N)c2ccccc2 n1; n2c1c(cccc1)c(nc2N)N |
quinazoline-2,4-diamine |
| 37901 | Q25 CHEMBL4799418 |
1 | C18 H20 Cl N3 O S | InChI=1S/C18H20ClN3OS/c1- 2-3-4-5-6-17-21-14(11-24- 17)10-22-12-20-16-8-7-13( 19)9-15(16)18(22)23/h7-9, 11-12H,2-6,10H2,1H3; YNXMDRHVOXTCAK-UHFFFAOYSA-N |
CCCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; C CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 |
6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
| 37902 | Q26 CHEMBL1818127 ZINC000072116526 |
1 | C23 H23 N5 O3 S | InChI=1S/C23H23N5O3S/c1-3 -31-21-10-8-15(14-5-4-6-1 7(11-14)28-32(2,29)30)12- 19(21)16-7-9-18-20(13-16) 26-23(25)27-22(18)24/h4-1 3,28H,3H2,1-2H3,(H4,24,25 ,26,27); KBZJKRXRDPRBNM-UHFFFAOYSA-N |
CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc( N[S](C)(=O)=O)c4; O=S(=O)(Nc1cccc(c1)c4c c(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C; CCOc 1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)N S(=O)(=O)C |
N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide |
| 37903 | Q27 CHEMBL1818128 ZINC000072116527 |
1 | C21 H20 N4 O | InChI=1S/C21H20N4O/c1-3-2 6-18-9-8-13-6-4-5-7-14(13 )19(18)15-11-17-16(10-12( 15)2)20(22)25-21(23)24-17 /h4-11H,3H2,1-2H3,(H4,22, 23,24,25); DYQBRXOQGFCHCN-UHFFFAOYSA-N |
CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)N ; n4c1c(cc(c(c1)c3c2ccccc2ccc3OCC)C)c(nc 4N)N; CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4 cc3C |
7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine |
| 37904 | Q28 CHEMBL4069447 ZINC000584905663 |
2 | C28 H23 N5 O3 | InChI=1S/C28H23N5O3/c1-17 -5-2-8-21-25(17)32-23(33- 28(21)36)14-15-24(34)30-2 0-12-10-19(11-13-20)27(35 )31-22-9-3-6-18-7-4-16-29 -26(18)22/h2-13,16H,14-15 H2,1H3,(H,30,34)(H,31,35) (H,32,33,36); VADYPHREEXKWAX-UHFFFAOYSA-N |
Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C( =O)Nc4cccc5c4nccc5; Cc1cccc2C(=O)NC(=Nc1 2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45 |
4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE |
| 37905 | Q29 | 1 | C14 H16 Cl2 O3 | InChI=1S/C14H16Cl2O3/c15- 12-6-5-10(7-13(12)16)19-8 -9-3-1-2-4-11(9)14(17)18/ h5-7,9,11H,1-4,8H2,(H,17, 18)/t9-,11-/m1/s1; QHYRPWZFRRIKQC-MWLCHTKSSA-N |
OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl) c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl; O= C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; c1cc(c(c c1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl; OC(=O) [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2 |
(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid |
| 37906 | Q2A CHEMBL5566044 |
2 | C25 H24 F I N6 O4 S2 | InChI=1S/C25H24FIN6O4S2/c 26-39(34,35)17-5-1-3-15(7 -17)10-32-6-2-4-16(11-32) 12-33-24-22(23(28)29-13-3 0-24)31-25(33)38-21-9-20- 19(8-18(21)27)36-14-37-20 /h1,3,5,7-9,13,16H,2,4,6, 10-12,14H2,(H2,28,29,30)/ t16-/m0/s1; GWFJRSCGJINASO-INIZCTEOSA-N |
c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c( c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; c1cc(cc(c 1)S(=O)(=O)F)CN2CCC[C@@H](C2)Cn3c4c(c(nc n4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n(C[C H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5 cc6OCOc6cc5I)nc12; Nc1ncnc2n(C[C@H]3CCCN (C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc 6cc5I)nc12; C(C2CN(Cc1cccc(S(=O)(F)=O)c1 )CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I) N |
3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride |
| 37907 | Q2B ZINC000000086080 |
1 | C20 H16 N2 O3 | InChI=1S/C20H16N2O3/c23-2 2(24)13-16(18-11-6-12-25- 18)19-15-9-4-5-10-17(15)2 1-20(19)14-7-2-1-3-8-14/h 1-12,16,21H,13H2/t16-/m0/ s1; RYOZXDJCTOEOFN-INIZCTEOSA-N |
c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[ O-])c4ccco4; c1ccc(cc1)c2c(c3ccccc3[nH]2 )[C@@H](C[N+](=O)[O-])c4ccco4; [O-][N+]( =O)C[CH](c1occc1)c2c([nH]c3ccccc23)c4ccc cc4; [O-][N+](=O)C[C@@H](c1occc1)c2c([nH ]c3ccccc23)c4ccccc4 |
3-[(1S)-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1H-indole |
| 37908 | Q2C | 1 | C37 H49 N8 O16 P2 S | InChI=1S/C37H48N8O16P2S/c 1-43-24-8-3-19(11-22(24)2 3(12-28(43)46)42-20-4-6-2 1(7-5-20)56-10-9-55-2)27- 13-44(18-64-27)36-32(49)3 0(47)25(59-36)14-57-62(51 ,52)61-63(53,54)58-15-26- 31(48)33(50)37(60-26)45-1 7-41-29-34(38)39-16-40-35 (29)45/h3,8,11-13,16-18,2 0-21,25-26,30-33,36-37,47 -50H,4-7,9-10,14-15H2,1-2 H3,(H4-,38,39,40,42,46,51 ,52,53,54)/p+1/t20-,21+,2 5-,26-,30-,31-,32-,33-,36 -,37-/m1/s1; VISHSDFFEFTKEI-QBEAZOKTSA-O |
COCCO[C@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3c cc(cc23)c4sc[n+](c4)[C@@H]5O[C@H](CO[P]( O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O) [C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H] 5O; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCO C)c4c[n+](cs4)[C@H]5[C@@H]([C@@H]([C@H]( O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@ H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O; COC CO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc 23)c4sc[n+](c4)[CH]5O[CH](CO[P](O)(=O)O[ P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cn c8c(N)ncnc78)[CH](O)[CH]5O; CN1c2ccc(cc2 C(=CC1=O)NC3CCC(CC3)OCCOC)c4c[n+](cs4)C5 C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6 )n7cnc8c7ncnc8N)O)O)O)O; Nc1ncnc2c1ncn2C 1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cc(sc 3)c3ccc4N(C)C(=O)C=C(NC5CCC(OCCOC)CC5)c4 c3)C(O)C2O)C(O)C1O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 37909 | Q2D CHEMBL5568236 |
1 | C25 H24 F I N6 O4 S2 | InChI=1S/C25H24FIN6O4S2/c 26-39(34,35)17-5-1-3-15(7 -17)10-32-6-2-4-16(11-32) 12-33-24-22(23(28)29-13-3 0-24)31-25(33)38-21-9-20- 19(8-18(21)27)36-14-37-20 /h1,3,5,7-9,13,16H,2,4,6, 10-12,14H2,(H2,28,29,30)/ t16-/m1/s1; GWFJRSCGJINASO-MRXNPFEDSA-N |
c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c( c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n (C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c (Sc5cc6OCOc6cc5I)nc12; c1cc(cc(c1)S(=O)( =O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3S c5cc6c(cc5I)OCO6; c12ncnc(c1nc(n2CC3CN(C CC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5 )c6)I)N; Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cc cc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc1 2 |
3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride |
| 37910 | Q2E | 0 | C12 H14 N2 O2 S | InChI=1S/C12H14N2O2S/c1-1 7-11-8(6-9(13)12(15)16)7- 4-2-3-5-10(7)14-11/h2-5,9 ,14H,6,13H2,1H3,(H,15,16) /t9-/m0/s1; ASASMVXRFIQKAP-VIFPVBQESA-N |
CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O; CSc1c (c2ccccc2[nH]1)C[C@@H](C(=O)O)N; CSc1c(c 2ccccc2[nH]1)CC(C(=O)O)N; CSc1[nH]c2cccc c2c1C[CH](N)C(O)=O |
(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal |
| 37911 | Q2F | 2 | C26 H34 F N5 O6 S | InChI=1S/C26H34FN5O6S/c1- 2-31-16-28-24-23(31)25(33 )30-26(34)32(24)15-18-5-3 -17(4-6-18)14-29-39(35,36 )20-7-8-22(21(27)13-20)38 -19-9-11-37-12-10-19/h7-8 ,13,16-19,29H,2-6,9-12,14 -15H2,1H3,(H,30,33,34)/t1 7-,18-; VVDLGKLWWYITRX-IYARVYRRSA-N |
CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)( =O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12 ; CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS( =O)(=O)c4ccc(c(c4)F)OC5CCOCC5; CCn1cnc2N (C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5 CCOCC5)c(F)c4)C(=O)NC(=O)c12 |
~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide |
| 37912 | Q2G | 1 | C13 H12 Cl N3 O | InChI=1S/C13H12ClN3O/c1-9 -5-6-15-8-12(9)17-13(18)1 6-11-4-2-3-10(14)7-11/h2- 8H,1H3,(H2,16,17,18); SXMQMOJIKMECGG-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)Nc2cccc(c2)Cl; Cc1ccncc1N C(=O)Nc2cccc(Cl)c2; O=C(Nc1cnccc1C)Nc1cc cc(Cl)c1 |
N-(3-chlorophenyl)-N'-(4-methylpyridin-3-yl)urea |
| 37913 | Q2H | 4 | C19 H17 F3 N6 O2 S | InChI=1S/C19H17F3N6O2S/c1 -28(31(2,29)30)17-13(7-6- 10-23-17)11-24-16-15(19(2 0,21)22)12-25-18(27-16)26 -14-8-4-3-5-9-14/h3-12H,1 -2H3,(H,25,26,27)/b24-11+; VFFKRZSCSCRTSV-BHGWPJFGSA-N |
CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C (F)(F)F)S(=O)(=O)C; CN(c1c(cccn1)C=Nc2c( cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C; CN (c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F) [S](C)(=O)=O |
~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide |
| 37914 | Q2I ZINC000002559428 |
3 | C5 H9 N3 | InChI=1S/C5H9N3/c1-8-5(4- 6)2-3-7-8/h2-3H,4,6H2,1H3; XNTFQMKXUFFUQO-UHFFFAOYSA-N |
Cn1nccc1CN; NCc1ccnn1C; Cn1c(ccn1)CN | 1-(1-methyl-1H-pyrazol-5-yl)methanamine |
| 37915 | Q2J | 1 | C22 H21 I N6 O4 S2 | InChI=1S/C22H21IN6O4S2/c2 3-15-8-16-17(33-12-32-16) 9-18(15)34-22-28-19-20(24 )26-11-27-21(19)29(22)6-2 -5-25-10-13-3-1-4-14(7-13 )35(30)31/h1,3-4,7-9,11,2 5H,2,5-6,10,12H2,(H,30,31 )(H2,24,26,27); VMPXUKCASNDBMB-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc 2Sc4cc5c(cc4I)OCO5; C(NCc1cc(ccc1)S(O)=O )CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I; Nc 1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5 OCOc5cc4I)nc12 |
3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid |
| 37916 | Q2K | 0 | C9 H11 N3 O4 S | InChI=1S/C9H11N3O4S/c1-17 -3-2-5(10)7-11-8(15)9(16) 12(7)4-6(13)14/h10H,2-4H2 ,1H3,(H,13,14)/b10-5-; ALPGQXTYHUGCAA-YHYXMXQVSA-N |
CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O; CSCCC( =N)C1=NC(=O)C(=O)N1CC(O)=O; [H]/N=C(/CCS C)\C1=NC(=O)C(=O)N1CC(=O)O |
2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid; CHROMOPHORE (MET-TYR-GLY) |
| 37917 | Q2L | 1 | C23 H20 N2 O3 | InChI=1S/C23H20N2O3/c1-28 -21-14-8-6-11-17(21)19(15 -25(26)27)22-18-12-5-7-13 -20(18)24-23(22)16-9-3-2- 4-10-16/h2-14,19,24H,15H2 ,1H3/t19-/m0/s1; RHDQEIKBUOYTCY-IBGZPJMESA-N |
COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3 ccccc23)c4ccccc4; COc1ccccc1[C@H](C[N+]( =O)[O-])c2c3ccccc3[nH]c2c4ccccc4; COc1cc ccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23 )c4ccccc4; COc1ccccc1C(C[N+](=O)[O-])c2c 3ccccc3[nH]c2c4ccccc4 |
3-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole |
| 37918 | Q2M CHEMBL4641078 |
2 | C23 H32 N8 O5 S | InChI=1S/C23H32N8O5S/c24- 15(23(34)35)3-4-29(6-13-7 -30(8-13)9-14-2-1-5-37-14 )10-16-18(32)19(33)22(36- 16)31-12-28-17-20(25)26-1 1-27-21(17)31/h1-2,5,11-1 3,15-16,18-19,22,32-33H,3 -4,6-10,24H2,(H,34,35)(H2 ,25,26,27)/t15-,16+,18+,1 9+,22+/m0/s1; KJOQVBZBXKPYJX-XVZIYINBSA-N |
c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C [C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn c5N)O)O; N[CH](CCN(CC1CN(C1)Cc2sccc2)C[C H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45) C(O)=O; N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[ C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n cnc45)C(O)=O; c1cc(sc1)CN2CC(C2)CN(CCC(C (=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O) O)N)CC3CN(C3)Cc4cccs4)O5)O |
5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine |
| 37919 | Q2N CHEMBL2093230 ZINC000012354579 |
5 | C16 H12 F N3 O S | InChI=1S/C16H12FN3OS/c17- 12-6-4-11(5-7-12)9-15(21) 20-16-19-14(10-22-16)13-3 -1-2-8-18-13/h1-8,10H,9H2 ,(H,19,20,21); MILLBOMBXCCZHF-UHFFFAOYSA-N |
c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F; F c1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1 |
2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide |
| 37920 | Q2O ZINC000001390247 |
7 | C4 H7 N3 | InChI=1S/C4H7N3/c1-7-4(5) 2-3-6-7/h2-3H,5H2,1H3; JESRNIJXVIFVOV-UHFFFAOYSA-N |
Cn1c(ccn1)N; Nc1ccnn1C; Cn1nccc1N | 1-methyl-1H-pyrazol-5-amine |
| 37921 | Q2P CHEMBL4637676 |
2 | C25 H33 Cl N8 O5 | InChI=1S/C25H33ClN8O5/c26 -16-3-1-2-14(6-16)7-33-9- 15(10-33)8-32(5-4-17(27)2 5(37)38)11-18-20(35)21(36 )24(39-18)34-13-31-19-22( 28)29-12-30-23(19)34/h1-3 ,6,12-13,15,17-18,20-21,2 4,35-36H,4-5,7-11,27H2,(H ,37,38)(H2,28,29,30)/t17- ,18+,20+,21+,24+/m0/s1; XCVJSTZYHUNTCU-XCPBYIKRSA-N |
N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H ]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc 45)C(O)=O; c2nc1n(cnc1c(N)n2)C5C(C(O)C(C N(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5 )O; N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45) C(O)=O; c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C( =O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; c 1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c 4ncnc5N)O)O |
5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine |
| 37922 | Q2Q | 1 | C19 H12 F3 N3 O | InChI=1S/C19H12F3N3O/c20- 19(21,22)17-16(13-9-5-2-6 -10-13)18-23-14(11-15(26) 25(18)24-17)12-7-3-1-4-8- 12/h1-10H,11H2; QLWOIKQIMHVRGX-UHFFFAOYSA-N |
FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4cc ccc4; c1ccc(cc1)c2c(nn3c2N=C(CC3=O)c4ccc cc4)C(F)(F)F |
3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one |
| 37923 | Q2R CHEMBL4163662 |
4 | C15 H12 O4 | InChI=1S/C15H12O4/c1-19-1 5(18)13-8-3-2-7-12(13)10- 5-4-6-11(9-10)14(16)17/h2 -9H,1H3,(H,16,17); WUPZXYHQWDAHQT-UHFFFAOYSA-N |
COC(=O)c1ccccc1c2cccc(c2)C(=O)O; COC(=O) c1ccccc1c2cccc(c2)C(O)=O |
3-(2-methoxycarbonylphenyl)benzoic acid |
| 37924 | Q2S CHEMBL4167738 ZINC000002513025 |
4 | C15 H11 N O2 | InChI=1S/C15H11NO2/c17-15 (18)13-3-1-2-10(9-13)11-4 -5-14-12(8-11)6-7-16-14/h 1-9,16H,(H,17,18); VKHHKQSCGXEKEE-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3; OC (=O)c1cccc(c1)c2ccc3[nH]ccc3c2 |
3-(1~{H}-indol-5-yl)benzoic acid |
| 37925 | Q2T CHEMBL3331521 ZINC000098209330 |
4 | C24 H28 N6 O2 | InChI=1S/C24H28N6O2/c1-3- 4-9-32-20-13-19(14-25-15- 20)24-28-27-23-17(2)26-21 -6-5-18(12-22(21)30(23)24 )16-29-7-10-31-11-8-29/h5 -6,12-15H,3-4,7-11,16H2,1 -2H3; JJQZDOKXARNTKH-UHFFFAOYSA-N |
O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCO CC5)C)CCCC; CCCCOc1cc(cnc1)c2nnc3n2c4cc( ccc4nc3C)CN5CCOCC5; CCCCOc1cncc(c1)c2nnc 3n2c4cc(CN5CCOCC5)ccc4nc3C |
1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline |
| 37926 | Q2U CHEMBL1417410 ZINC000013598153 |
1 | C19 H18 N2 O4 | InChI=1S/C19H18N2O4/c1-24 -16-8-4-5-9-17(16)25-11-1 0-20-19(23)14-12-18(22)21 -15-7-3-2-6-13(14)15/h2-9 ,12H,10-11H2,1H3,(H,20,23 )(H,21,22); IOKPKVSTRDCKNE-UHFFFAOYSA-N |
COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3ccccc23; COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2cccc3; COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2ccccc21 |
N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide |
| 37927 | Q2V CHEMBL4638624 |
2 | C33 H42 N8 O5 | InChI=1S/C33H42N8O5/c34-2 5(33(44)45)12-14-40(18-26 -28(42)29(43)32(46-26)41- 20-38-27-30(35)36-19-37-3 1(27)41)17-21-15-39(16-21 )13-11-24(22-7-3-1-4-8-22 )23-9-5-2-6-10-23/h1-10,1 9-21,24-26,28-29,32,42-43 H,11-18,34H2,(H,44,45)(H2 ,35,36,37)/t25-,26+,28+,2 9+,32+/m0/s1; VHPRRJZGFMSHQV-JUCHKJSUSA-N |
c1ccc(cc1)C(CCN2CC(C2)CN(CC[C@@H](C(=O)O )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c 4ncnc5N)O)O)c6ccccc6; N[C@@H](CCN(CC1CN( CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([ C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O; n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2cc ccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N; c1 ccc(cc1)C(CCN2CC(C2)CN(CCC(C(=O)O)N)CC3C (C(C(O3)n4cnc5c4ncnc5N)O)O)c6ccccc6; N[C H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[ CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 )C(O)=O |
5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine |
| 37928 | Q2X CHEMBL5278668 |
2 | C21 H17 Cl N2 O2 | InChI=1S/C21H17ClN2O2/c22 -19-12-11-16(20(25)23-14- 15-7-3-1-4-8-15)13-18(19) 21(26)24-17-9-5-2-6-10-17 /h1-13H,14H2,(H,23,25)(H, 24,26); FGJAFYUJIBFJCH-UHFFFAOYSA-N |
Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc 3; c1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)Nc3c cccc3)Cl |
4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide |
| 37929 | Q2Y ZINC000038377625 |
2 | C27 H25 N5 O5 S | InChI=1S/C27H25N5O5S/c1-1 6(33)23(13-26(35)36)32-25 (34)12-19-10-11-20(38-19) 14-29-27(37)17-6-8-18(9-7 -17)30-24-15-28-21-4-2-3- 5-22(21)31-24/h2-11,15,23 H,12-14H2,1H3,(H,29,37)(H ,30,31)(H,32,34)(H,35,36) /t23-/m0/s1; AWDWUMHUHQJTTM-QHCPKHFHSA-N |
CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC( =O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O)[C@H ](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cn c4ccccc4n3)cc2)cc1; O=C(NC(C(=O)C)CC(=O) O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)ccc c3)cc4; CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1) CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O) [CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc 3cnc4ccccc4n3)cc2)cc1 |
4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID |
| 37930 | Q2Z | 2 | C4 H6 B10 N O2 S | InChI=1S/C4H6B10NO2S/c15- 18(16,17)2-1-4-3-5(4)7(3) 8(3)6(3,4)10(4)9(4,5)11(5 ,7)13(7,8)12(6,8,10)14(9, 10,11)13/h1-2H2,(H2,15,16 ,17); KDWNCCPQOWBTBZ-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911C 232B4%105C7612CCS(=O)(=O)N; N[S](=O)(=O) CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58 %14[B]%11%15%16[B]%12%17%18[B]9%13%19[B] 16%10[B]2%17%19[C]3%15%18[B]47%14%16 |
Carborane ethyl-sulfonamide |
| 37931 | Q30 ZINC000013545449 |
1 | C23 H34 O5 | InChI=1S/C23H34O5/c1-20-7 -3-15(24)12-22(20,26)9-5- 18-17(20)4-8-21(2)16(6-10 -23(18,21)27)14-11-19(25) 28-13-14/h11,15-18,24,26- 27H,3-10,12-13H2,1-2H3/t1 5-,16+,17-,18-,20+,21+,22 -,23-/m0/s1; QJPCKAJTLHDNCS-STPRYWCXSA-N |
CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)O C5)O)C)O)O; C[C@]12CC[C@H](O)C[C@@]1(O)C C[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O) C5=CC(=O)OC5; C[C@]12CC[C@@H](C[C@]1(CC[ C@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=C C(=O)OC5)O)C)O)O; C[C]12CC[CH](O)C[C]1(O )CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=C C(=O)OC5 |
3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| 37932 | Q31 ZINC000095920998 |
3 | C20 H25 N3 O5 | InChI=1S/C20H25N3O5/c1-12 (2)5-13(8-22-17(24)7-15-9 -21-10-23-15)6-14-3-4-16- 19(28-11-27-16)18(14)20(2 5)26/h3-4,9-10,12-13H,5-8 ,11H2,1-2H3,(H,21,23)(H,2 2,24)(H,25,26)/t13-/m0/s1; CHUQQKDYOQZYHZ-ZDUSSCGKSA-N |
CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OC Oc3c2C(O)=O; CC(C)C[C@@H](Cc1ccc2c(c1C(= O)O)OCO2)CNC(=O)Cc3c[nH]cn3; CC(C)C[CH]( CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O; O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)C c3ncnc3; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2) CNC(=O)Cc3c[nH]cn3 |
5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid |
| 37933 | Q33 CHEMBL5289955 |
4 | C21 H16 Cl2 N2 O2 | InChI=1S/C21H16Cl2N2O2/c2 2-18-12-15(20(26)24-13-14 -7-3-1-4-8-14)11-17(19(18 )23)21(27)25-16-9-5-2-6-1 0-16/h1-12H,13H2,(H,24,26 )(H,25,27); JMJCTRILCXRIOZ-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O) Nc3ccccc3; Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl )C(=O)NCc3ccccc3 |
4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide |
| 37934 | Q34 CHEMBL4633548 |
2 | C25 H33 Cl N8 O5 | InChI=1S/C25H33ClN8O5/c26 -16-3-1-14(2-4-16)7-33-9- 15(10-33)8-32(6-5-17(27)2 5(37)38)11-18-20(35)21(36 )24(39-18)34-13-31-19-22( 28)29-12-30-23(19)34/h1-4 ,12-13,15,17-18,20-21,24, 35-36H,5-11,27H2,(H,37,38 )(H2,28,29,30)/t17-,18+,2 0+,21+,24+/m0/s1; BNFSVXBSRYHZTB-XCPBYIKRSA-N |
c1cc(ccc1CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C (C(O3)n4cnc5c4ncnc5N)O)O)Cl; N[CH](CCN(C C1CN(C1)Cc2ccc(Cl)cc2)C[CH]3O[CH]([CH](O )[CH]3O)n4cnc5c(N)ncnc45)C(O)=O; c1cc(cc c1CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3 [C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O )Cl; N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2) C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N )ncnc45)C(O)=O; O=C(O)C(N)CCN(CC1CN(C1)C c2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4 nc5)N |
5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine |
| 37935 | Q35 CHEMBL3585575 ZINC000220931040 |
1 | C33 H35 N3 O9 | InChI=1S/C33H35N3O9/c1-6- 28(29-19-27(35-45-29)22-1 2-14-24(15-13-22)44-33(2, 3)30(37)38)43-32(40)36(20 -21-10-8-7-9-11-21)31(39) 34-23-16-25(41-4)18-26(17 -23)42-5/h7-19,28H,6,20H2 ,1-5H3,(H,34,39)(H,37,38) /t28-/m1/s1; WSCPDRVLOQMVLP-MUUNZHRXSA-N |
CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC )cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O) cc4; CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc (OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O) =O)cc4; CC[C@H](c1cc(no1)c2ccc(cc2)OC(C) (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c c(c4)OC)OC; CCC(c1cc(no1)c2ccc(cc2)OC(C) (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c c(c4)OC)OC |
2-[4-[5-[(1~{R})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid |
| 37936 | Q36 | 1 | C16 H15 N3 O | InChI=1S/C16H15N3O/c1-11- 6-7-18-10-15(11)19-16(20) 12(2)14-5-3-4-13(8-14)9-1 7/h3-8,10,12H,1-2H3,(H,19 ,20)/t12-/m1/s1; QZIZMNNUMXCPSV-GFCCVEGCSA-N |
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)C#N; C[ CH](C(=O)Nc1cnccc1C)c2cccc(c2)C#N; Cc1cc ncc1NC(=O)C(C)c2cccc(c2)C#N; C[C@@H](C(= O)Nc1cnccc1C)c2cccc(c2)C#N; O=C(Nc1cnccc 1C)C(C)c1cccc(C#N)c1 |
(2R)-2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide |
| 37937 | Q38 | 1 | C7 H12 B9 N O2 S | InChI=1S/C7H12B9NO2S/c17- 20(18,19)5-3-1-2-4-7-6-8- 10-9(7)13(7)11(6,7)12(6,8 )14(8,10)15(9,10,13)16(11 ,12,13)14/h1-5H2,(H2,17,1 8,19); GTLHEFZDKOVWKR-UHFFFAOYSA-N |
N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-] 89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]2 5%15[B]3%10%11[B]%12%13%14%15; N[S](=O)( =O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10 [B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%1 0%11[B]%12%13%14%15; B123B45B167B289B31B 823B966B744B622[C@]45C321CCCCCS(=O)(=O)N ; B123B45B167B289B31B823B966B744B622C45C 321CCCCCS(=O)(=O)N |
Carborane nido-pentyl-sulfonamide |
| 37938 | Q39 CHEMBL5560683 ZINC000019819661 |
3 | C17 H21 N3 O2 S2 | InChI=1S/C17H21N3O2S2/c1- 11-19-16(13-3-2-10-23-13) 14(24-11)4-5-15(21)20-8-6 -12(7-9-20)17(18)22/h2-3, 10,12H,4-9H2,1H3,(H2,18,2 2); HRZYWKOZIFTEHZ-UHFFFAOYSA-N |
Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3ccc s3; Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c 3sccc3 |
1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide |
| 37939 | Q3A CHEMBL4635558 |
3 | C23 H22 F N5 O3 S | InChI=1S/C23H22FN5O3S/c1- 13-4-5-15(14(2)28-13)18-1 1-26-23(29-12-27-22(21(18 )29)33(3,30)31)25-10-17-1 6-8-9-32-20(16)7-6-19(17) 24/h4-7,11-12H,8-10H2,1-3 H3,(H,25,26); BXNZBHMPQIUISX-UHFFFAOYSA-N |
Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C )NCc4c(ccc5c4CCO5)F; c2(c(c1CCOc1cc2)CNc 3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5 )F; Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc 34)n5cnc(c25)[S](C)(=O)=O |
8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine |
| 37940 | Q3B ZINC000230472326 |
1 | C27 H26 N8 O3 S | InChI=1S/C27H26N8O3S/c1-3 7-19-9-7-17(8-10-19)32-27 (36)33-18-5-2-4-16(12-18) 21-23(35(15-31-21)13-20-6 -3-11-38-20)26-34-22-24(2 8)29-14-30-25(22)39-26/h2 ,4-5,7-10,12,14-15,20H,3, 6,11,13H2,1H3,(H2,28,29,3 0)(H2,32,33,36)/t20-/m0/s 1; ABVBWRLOEHXZBY-FQEVSTJZSA-N |
COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCC O4)c3c5sc6ncnc(N)c6n5)cc1; COc1ccc(NC(=O )Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6n cnc(N)c6n5)cc1; COc1ccc(cc1)NC(=O)Nc2ccc c(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N ; COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3 )C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N |
1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea |
| 37941 | Q3C CHEMBL275098 ZINC000000265642 |
3 | C10 H7 N O2 | InChI=1S/C10H7NO2/c12-10( 13)8-5-7-3-1-2-4-9(7)11-6 -8/h1-6H,(H,12,13); DJXNJVFEFSWHLY-UHFFFAOYSA-N |
O=C(O)c1cc2ccccc2nc1; c1ccc2c(c1)cc(cn2) C(=O)O; OC(=O)c1cnc2ccccc2c1 |
quinoline-3-carboxylic acid |
| 37942 | Q3D CHEMBL4637520 |
2 | C24 H22 F N5 O3 S | InChI=1S/C24H22FN5O3S/c1- 34(31,32)23-22-17(15-4-6- 20(26-10-15)14-2-3-14)11- 27-24(30(22)13-29-23)28-1 2-18-16-8-9-33-21(16)7-5- 19(18)25/h4-7,10-11,13-14 H,2-3,8-9,12H2,1H3,(H,27, 28); BMLWIABJRSYZDK-UHFFFAOYSA-N |
CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CC O4)F)c5ccc(nc5)C6CC6; n2c(n1c(c(S(=O)(=O )C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5 c6CCO5; C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4 OCCc34)ncc(c5ccc(nc5)C6CC6)c12 |
8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine |
| 37943 | Q3E | 1 | C5 H8 B10 N O2 S | InChI=1S/C5H8B10NO2S/c16- 19(17,18)3-1-2-5-4-6(5)8( 4)9(4)7(4,5)11(5)10(5,6)1 2(6,8)14(8,9)13(7,9,11)15 (10,11,12)14/h1-3H2,(H2,1 6,17,18); NPBJGJSEUGLXDO-UHFFFAOYSA-N |
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]% 11%12%13[B]58%14[B]%11%15%16[B]%12%17%18 [B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B ]47%14%16; B1234B567B189B212B33%10B454B6 56B787B911C232B4%105C7612CCCS(=O)(=O)N |
Carborane propyl-sulfonamide |
| 37944 | Q3F ZINC000002552486 |
3 | C4 H7 N3 | InChI=1S/C4H7N3/c1-7-3-4( 5)2-6-7/h2-3H,5H2,1H3; LBGSWBJURUFGLR-UHFFFAOYSA-N |
Nc1cn(C)nc1; Cn1cc(cn1)N; Cn1cc(N)cn1 | 1-methyl-1H-pyrazol-4-amine |
| 37945 | Q3G | 19 | C40 H78 N O10 P | InChI=1S/C40H78NO10P/c1-3 -5-7-9-11-13-15-17-18-20- 21-23-25-27-29-31-38(42)4 8-33-36(34-49-52(46,47)50 -35-37(41)40(44)45)51-39( 43)32-30-28-26-24-22-19-1 6-14-12-10-8-6-4-2/h36-37 H,3-35,41H2,1-2H3,(H,44,4 5)(H,46,47)/t36-,37+/m0/s 1; WZFUPCSEUKNOBF-PQQNNWGCSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O )OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(= O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC; C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O CC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCC CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O) O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N )C(O)=O)OC(=O)CCCCCCCCCCCCCCC |
O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine |
| 37946 | Q3H | 2 | C8 H14 B9 N O2 S | InChI=1S/C8H14B9NO2S/c18- 21(19,20)6-4-2-1-3-5-8-7- 9-11-10(8)14(8)12(7,8)13( 7,9)15(9,11)16(10,11,14)1 7(12,13,14)15/h1-6H2,(H2, 18,19,20); ZJMKFWIYZXXSSP-UHFFFAOYSA-N |
B123B45B167B289B31B823B966B744B622C45C32 1CCCCCCS(=O)(=O)N; N[S](=O)(=O)CCCCCC[C+ ]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[ B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12% 13%14%15; N[S](=O)(=O)CCCCCC[C+]123[B-]4 5[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13 [B]47%14[B]25%15[B]3%10%11[B]%12%13%14%1 5 |
Carborane nido-hexyl-sulfonamide |
| 37947 | Q3J | 2 | C16 H20 B F2 N3 O | InChI=1S/C16H20BF2N3O/c1- 5-21(6-2)13-8-7-12-9-15-1 6(23)20(4)11(3)22(15)17(1 8,19)14(12)10-13/h7-10H,5 -6H2,1-4H3; OOEJBECJAKZKRT-UHFFFAOYSA-N |
CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F )(F)c2c1)C; [B-]1(c2cc(ccc2C=C3[N+]1=C(N (C3=O)C)C)N(CC)CC)(F)F |
12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one |
| 37948 | Q3K | 2 | C8 H14 B10 N O2 S | InChI=1S/C8H14B10NO2S/c19 -22(20,21)6-4-2-1-3-5-8-7 -9(8)11(7)12(7)10(7,8)14( 8)13(8,9)15(9,11)17(11,12 )16(10,12,14)18(13,14,15) 17/h1-6H2,(H2,19,20,21); BDVAUBUIUJMBTE-UHFFFAOYSA-N |
N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[ B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17 %18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%1 8[B]47%14%16; B1234B567B189B212B33%10B45 4B656B787B911C232B4%105C7612CCCCCCS(=O)( =O)N |
Carborane closo-hexyl-sulfonamide |
| 37949 | Q3L | 4 | C17 H31 N4 O7 S | InChI=1S/C17H30N4O7S/c1-7 (22)10(18)14-12(24)11(23) 13(25)16(28-14)29-17-19-6 -8(20-17)5-9(15(26)27)21( 2,3)4/h6-7,9-14,16,22-25H ,5,18H2,1-4H3,(H-,19,20,2 6,27)/p+1/t7-,9+,10-,11+, 12-,13-,14-,16+/m1/s1; MZDFOQLXMBUKGA-HNXDCMGUSA-O |
C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]( [C@@H](O1)Sc2[nH]c(cn2)C[C@@H](C(=O)O)[N +](C)(C)C)O)O)O)N)O; CC(C(C1C(C(C(C(O1)S c2[nH]c(cn2)CC(C(=O)O)[N+](C)(C)C)O)O)O) N)O; C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc 2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C @H](O)[C@@H](O)[C@H]1O; C[CH](O)[CH](N)[ CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)( C)C)cn2)[CH](O)[CH](O)[CH]1O |
(2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid |
| 37950 | Q3M | 1 | C10 H19 N O4 S | InChI=1S/C10H19NO4S/c1-5( 13)11-8-7(16-2)3-6(4-12)9 (14)10(8)15/h6-10,12,14-1 5H,3-4H2,1-2H3,(H,11,13)/ t6-,7+,8+,9+,10-/m1/s1; ZYKRTEHWXBHGOU-SQQIUAQRSA-N |
CSC1CC(CO)C(O)C(O)C1NC(C)=O; CC(=O)N[C@H ]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC; CC(=O)NC1C(CC(C(C1O)O)CO)SC; CS[CH]1C[C H](CO)[CH](O)[CH](O)[CH]1NC(C)=O; CS[C@H ]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)= O |
Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose; N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide |
| 37951 | Q3N | 2 | C7 H12 B10 N O2 S | InChI=1S/C7H12B10NO2S/c18 -21(19,20)5-3-1-2-4-7-6-8 (7)10(6)11(6)9(6,7)13(7)1 2(7,8)14(8,10)16(10,11)15 (9,11,13)17(12,13,14)16/h 1-5H2,(H2,18,19,20); UPSPEVYNSROCDN-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911C 232B4%105C7612CCCCCS(=O)(=O)N; N[S](=O)( =O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%1 3[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13 %19[B]16%10[B]2%17%19[C]3%15%18[B]47%14% 16 |
Carborane closo-pentyl-sulfonamide |
| 37952 | Q3O CHEMBL5282387 |
1 | C6 H5 N O4 | InChI=1S/C6H5NO4/c8-3-1-2 -7-4(5(3)9)6(10)11/h1-2,9 H,(H,7,8)(H,10,11); NLNJLZRQHDZFBV-UHFFFAOYSA-N |
OC1=C(NC=CC1=O)C(=O)O; OC(=O)C1=C(O)C(=O )C=CN1; C1=CNC(=C(C1=O)O)C(=O)O |
3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 37953 | Q3P | 0 | C8 H17 N3 O3 | InChI=1S/C8H17N3O3/c9-5-7 (12)11-4-2-1-3-6(10)8(13) 14/h6H,1-5,9-10H2,(H,11,1 2)(H,13,14)/t6-/m0/s1; YOYBPHLYMUAKGZ-LURJTMIESA-N |
C(CCNC(=O)CN)C[C@@H](C(=O)O)N; NCC(=O)NC CCC[CH](N)C(O)=O; C(CCNC(=O)CN)CC(C(=O)O )N; NCC(=O)NCCCC[C@H](N)C(O)=O; C(CN)(NC CCCC(N)C(O)=O)=O |
N~6~-glycyl-L-lysine |
| 37954 | Q3Q | 2 | C6 H10 B10 N O2 S | InChI=1S/C6H10B10NO2S/c17 -20(18,19)4-2-1-3-6-5-7(6 )9(5)10(5)8(5,6)12(6)11(6 ,7)13(7,9)15(9,10)14(8,10 ,12)16(11,12,13)15/h1-4H2 ,(H2,17,18,19); IVOGNIVEOIPVME-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911C 232B4%105C7612CCCCS(=O)(=O)N; N[S](=O)(= O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[ B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%1 9[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 |
Carborane closo-butyl-sulfonamide |
| 37955 | Q3R CHEMBL5185035 |
2 | C51 H58 F3 N9 O7 S | InChI=1S/C51H58F3N9O7S/c1 -30-44(71-29-58-30)33-10- 8-31(9-11-33)26-57-48(69) 41-24-36(64)28-63(41)49(7 0)45(50(2,3)4)60-42(65)7- 6-18-55-46(67)34-14-12-32 (13-15-34)35-16-17-40(62- 21-19-61(5)20-22-62)39(23 -35)59-47(68)37-27-56-43( 66)25-38(37)51(52,53)54/h 8-17,23,25,27,29,36,41,45 ,64H,6-7,18-22,24,26,28H2 ,1-5H3,(H,55,67)(H,56,66) (H,57,69)(H,59,68)(H,60,6 5)/t36-,41+,45-/m1/s1; KFCLTULBYCCZBG-LTJJNQLXSA-N |
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F )(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[C@H](C(= O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7s cnc7C)C(C)(C)C; CN1CCN(CC1)c2ccc(cc2NC(= O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCC CC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NC c6ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c 2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C @H](C(C)(C)C)NC(=O)CCCNC(=O)c4ccc(cc4)c5 ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN (CC7)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C C(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4cc c(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F )O)N7CCN(CC7)C)O |
~{N}-[5-[4-[[4-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide |
| 37956 | Q3S ZINC000095483611 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c1-2(5 )3(6)4(7)8/h2-3H,5-6H2,1H 3,(H,7,8)/t2-,3+/m0/s1; SXGMVGOVILIERA-STHAYSLISA-N |
CC(C(C(=O)O)N)N; C[C@H](N)[C@@H](N)C(O)= O; C[CH](N)[CH](N)C(O)=O; NC(C(O)=O)C(C) N; C[C@@H]([C@H](C(=O)O)N)N |
(2R,3S)-2,3-diaminobutanoic acid |
| 37957 | Q3T | 1 | C3 H4 B10 N O2 S | InChI=1S/C3H4B10NO2S/c14- 17(15,16)1-3-2-4(3)6(2)7( 2)5(2,3)9(3)8(3,4)10(4,6) 12(6,7)11(5,7,9)13(8,9,10 )12/h1H2,(H2,14,15,16); OERSCPIETLGSDG-UHFFFAOYSA-N |
N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11 %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B ]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]4 7%14%16; B1234B567B189B212B33%10B454B656 B787B911C232B4%105C7612CS(=O)(=O)N |
Carborane methyl-sulfonamide |
| 37958 | Q3U | 1 | C12 H11 Cl N4 O | InChI=1S/C12H11ClN4O/c13- 8-2-1-3-10(4-8)16-12(18)1 7-11-5-9(14)6-15-7-11/h1- 7H,14H2,(H2,16,17,18); NNDMILIBNSMJII-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)NC(=O)Nc2cc(cnc2)N; Nc1cnc c(NC(=O)Nc2cccc(Cl)c2)c1; O=C(Nc1cc(N)cn c1)Nc1cccc(Cl)c1 |
N-(5-aminopyridin-3-yl)-N'-(3-chlorophenyl)urea |
| 37959 | Q3V ZINC000004521935 |
2 | C15 H21 N5 O5 | InChI=1S/C15H21N5O5/c1-8( 4-21)2-3-16-13-10-14(18-6 -17-13)20(7-19-10)15-12(2 4)11(23)9(5-22)25-15/h2,6 -7,9,11-12,15,21-24H,3-5H 2,1H3,(H,16,17,18)/b8-2+/ t9-,11-,12-,15-/m1/s1; GOSWTRUMMSCNCW-HNNGNKQASA-N |
CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H] (CO)[C@@H](O)[C@H]3O; CC(CO)=CCNc1ncnc2n (cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O; C/C( CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O; CC (=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O) CO; C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@ H]([C@@H]([C@H](O3)CO)O)O)/CO |
N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine |
| 37960 | Q3W | 2 | C6 H10 B9 N O2 S | InChI=1S/C6H10B9NO2S/c16- 19(17,18)4-2-1-3-6-5-7-9- 8(6)12(6)10(5,6)11(5,7)13 (7,9)14(8,9,12)15(10,11,1 2)13/h1-4H2,(H2,16,17,18); GIOOYPGZXWIHKJ-UHFFFAOYSA-N |
B123B45B167B289B31B823B966B744B622C45C32 1CCCCS(=O)(=O)N; N[S](=O)(=O)CCCC[C+]123 [B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69 %13[B]47%14[B]25%15[B]3%10%11[B]%12%13%1 4%15; N[S](=O)(=O)CCCC[C+]123[B-]45[B-]6 7[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47% 14[B]25%15[B]3%10%11[B]%12%13%14%15 |
Carborane nido-butyl-sulfonamide |
| 37961 | Q3X | 4 | C58 H72 F3 N9 O11 S | InChI=1S/C58H72F3N9O11S/c 1-37-51(82-36-65-37)40-8- 6-38(7-9-40)33-64-55(76)4 8-31-43(71)35-70(48)56(77 )52(57(2,3)4)67-49(72)16- 22-78-24-26-80-28-29-81-2 7-25-79-23-17-62-53(74)41 -12-10-39(11-13-41)42-14- 15-47(69-20-18-68(5)19-21 -69)46(30-42)66-54(75)44- 34-63-50(73)32-45(44)58(5 9,60)61/h6-15,30,32,34,36 ,43,48,52,71H,16-29,31,33 ,35H2,1-5H3,(H,62,74)(H,6 3,73)(H,64,76)(H,66,75)(H ,67,72)/t43-,48+,52-/m1/s 1; MZOFELXFRDGDBN-GYPJNVOQSA-N |
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F )(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O )N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6 ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c2c cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC (=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc( c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7 )C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3 C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOC COCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC( =O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O; CN 1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)( F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N [CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(c c6)c7scnc7C)C(C)(C)C |
~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-3-carboxamide |
| 37962 | Q3Y CHEMBL4439154 |
1 | C23 H21 Cl F N3 O4 | InChI=1S/C23H21ClFN3O4/c2 4-15-4-1-3-13(12-7-8-12)1 9(15)22(30)28-17-6-2-5-16 (25)20(17)21(26-28)27-10- 9-14(23(31)32)18(29)11-27 /h1-6,12,14,18,29H,7-11H2 ,(H,31,32)/t14-,18-/m1/s1; IBIKHMZPHNKTHM-RDTXWAMCSA-N |
O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c( Cl)cccc3C4CC4)c5cccc(F)c25; c1cc(c(c(c1) Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H] (C4)O)C(=O)O)F)C5CC5; O[CH]1CN(CC[CH]1C( O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc( F)c25; n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O) CC3)O)C(c4c(cccc4C5CC5)Cl)=O; c1cc(c(c(c 1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C (=O)O)F)C5CC5 |
(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid |
| 37963 | Q3Z | 0 | C20 H17 N5 O4 Pt | InChI=1S/C20H11N3O4.2H3N. Pt/c24-17-11-1-3-13-16-14 (4-2-12(15(11)16)18(25)22 -17)20(27)23(19(13)26)9-1 0-5-7-21-8-6-10;;;/h1-8H, 9H2,(H,22,24,25);2*1H3;; KUFSUTVUWNDAOZ-UHFFFAOYSA-N |
c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O) CC5=CC=[N](C=C5)[Pt]([NH3])[NH3]; N.N.[P t].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O )c5ccc1c2c35 |
Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) |
| 37964 | Q40 ZINC000000757318 |
1 | C14 H20 N2 O | InChI=1S/C14H20N2O/c15-14 (17)13-7-10-16(11-8-13)9- 6-12-4-2-1-3-5-12/h1-5,13 H,6-11H2,(H2,15,17); UCBQQQVQLFPZOE-UHFFFAOYSA-N |
NC(=O)C1CCN(CCc2ccccc2)CC1; NC(=O)C1CCN( CC1)CCc2ccccc2; c1ccc(cc1)CCN2CCC(CC2)C( =O)N |
1-(2-phenylethyl)piperidine-4-carboxamide |
| 37965 | Q41 | 2 | C30 H32 F N4 O3 | InChI=1S/C30H31FN4O3/c1-1 9-11-22(31)5-6-25(19)27-1 4-21(18-35-10-9-33(2)30(3 5)32)15-28-26(27)7-8-34(2 9(28)36)17-20-12-23(37-3) 16-24(13-20)38-4/h5-6,9-1 6,32H,7-8,17-18H2,1-4H3/p +1; PKONCIPMLLIAIL-UHFFFAOYSA-O |
COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5 ccc(F)cc5C)C2=O)cc(OC)c1; Cn1cc[n+](Cc2c c(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2cc c(F)cc2C)c1N; Cc1cc(ccc1c2cc(cc3c2CCN(C3 =O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F |
2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium |
| 37966 | Q42 ZINC000002555638 |
0 | C9 H15 N O2 | InChI=1S/C9H15NO2/c11-9(1 2)8-5-6-3-1-2-4-7(6)10-8/ h6-8,10H,1-5H2,(H,11,12)/ t6-,7+,8+/m1/s1; CQYBNXGHMBNGCG-CSMHCCOUSA-N |
OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1; OC(=O )[CH]1C[CH]2CCCC[CH]2N1; C1CC[C@H]2[C@H] (C1)C[C@H](N2)C(=O)O; C1CCC2C(C1)CC(N2)C (=O)O |
(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid |
| 37967 | Q43 CHEMBL5201006 |
2 | C56 H60 F3 N9 O7 S | InChI=1S/C56H60F3N9O7S/c1 -33-49(76-32-63-33)38-12- 10-36(11-13-38)29-62-53(7 4)46-26-41(69)31-68(46)54 (75)50(55(2,3)4)65-48(71) 24-34-6-8-35(9-7-34)28-61 -51(72)39-16-14-37(15-17- 39)40-18-19-45(67-22-20-6 6(5)21-23-67)44(25-40)64- 52(73)42-30-60-47(70)27-4 3(42)56(57,58)59/h6-19,25 ,27,30,32,41,46,50,69H,20 -24,26,28-29,31H2,1-5H3,( H,60,70)(H,61,72)(H,62,74 )(H,64,73)(H,65,71)/t41-, 46+,50-/m1/s1; PJYZWCPLYVFKHH-PNWJTEEHSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)Cc4ccc(cc4 )CNC(=O)c5ccc(cc5)c6ccc(c(c6)NC(=O)c7cnc (cc7C(F)(F)F)O)N8CCN(CC8)C)O; CN1CCN(CC1 )c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4cc c(cc4)C(=O)NCc5ccc(CC(=O)N[CH](C(=O)N6C[ CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C( C)(C)C)cc5; CN1CCN(CC1)c2ccc(cc2NC(=O)c3 cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCc5ccc (CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(= O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5; Cc1 c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C (C)(C)C)NC(=O)Cc4ccc(cc4)CNC(=O)c5ccc(cc 5)c6ccc(c(c6)NC(=O)c7cnc(cc7C(F)(F)F)O)N 8CCN(CC8)C)O |
~{N}-[5-[4-[[4-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide |
| 37968 | Q44 CHEMBL1224659 ZINC000000058129 |
0 | C7 H7 N5 O2 | InChI=1S/C7H7N5O2/c1-3(13 )10-7-11-5-4(6(14)12-7)8- 2-9-5/h2H,1H3,(H3,8,9,10, 11,12,13,14); MXSMRDDXWJSGMC-UHFFFAOYSA-N |
CC(=O)NC1=NC(=O)c2nc[nH]c2N1; C1(N=C(NC( C)=O)Nc2c1ncn2)=O; CC(=O)NC1=NC(=O)c2c([ nH]cn2)N1 |
N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide |
| 37969 | Q45 | 1 | C15 H24 N4 O3 S | InChI=1S/C15H24N4O3S/c1-2 3(21,22)17-9-7-14-6-2-3-1 0-19(14)12-15(20)18-13-5- 4-8-16-11-13/h4-5,8,11,14 ,17H,2-3,6-7,9-10,12H2,1H 3,(H,18,20)/t14-/m0/s1; PYUPQBFSNMZSNT-AWEZNQCLSA-N |
C[S](=O)(=O)NCC[CH]1CCCCN1CC(=O)Nc2cccnc 2; O=C(CN1CCCCC1CCNS(C)(=O)=O)Nc1cccnc1; CS(=O)(=O)NCCC1CCCCN1CC(=O)Nc2cccnc2; C [S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccn c2; CS(=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2c ccnc2 |
2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-yl)acetamide |
| 37970 | Q46 | 4 | Fe4 H S5 | InChI=1S/4Fe.H2S.4S/h;;;; 1H2;;;;/q;;;+1;;4*+1/p-1; IBBAXWHZAAYJDG-UHFFFAOYSA-M |
S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+ ]25; S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe ]5[S+]24 |
Fe4 H S5 |
| 37971 | Q47 CHEMBL4565125 |
1 | C18 H17 Br N2 O4 | InChI=1S/C18H17BrN2O4/c19 -13-7-11(3-6-16(13)23)9-1 5-18(25)20-14(17(24)21-15 )8-10-1-4-12(22)5-2-10/h1 -7,14-15,22-23H,8-9H2,(H, 20,25)(H,21,24)/t14-,15-/ m0/s1; UHZMUUVMCUUKRQ-GJZGRUSLSA-N |
c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3) Br)O)O; c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O )N2)Cc3ccc(c(c3)Br)O)O; Oc1ccc(C[CH]2NC( =O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1; Oc1c cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3) NC2=O)cc1 |
3-bromo dicyclotyrosine |
| 37972 | Q49 | 4 | C11 H12 F N O2 | InChI=1S/C11H12FNO2/c1-13 -6-5-10(11(13)14)15-9-4-2 -3-8(12)7-9/h2-4,7,10H,5- 6H2,1H3; JWLJWMCLUCDWSD-UHFFFAOYSA-N |
CN1CCC(Oc2cc(F)ccc2)C1=O; CN1CCC(C1=O)Oc 2cccc(c2)F; CN1CC[C@@H](C1=O)Oc2cccc(c2) F; CN1CC[CH](Oc2cccc(F)c2)C1=O; CN1CC[C@ H](Oc2cccc(F)c2)C1=O |
(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one |
| 37973 | Q4A CHEMBL569864 ZINC000036382102 |
2 | C28 H38 N6 O2 | InChI=1S/C28H38N6O2/c1-32 -12-7-13-34(17-16-32)28-3 0-24-19-26(36-3)25(35-2)1 8-23(24)27(31-28)29-22-10 -14-33(15-11-22)20-21-8-5 -4-6-9-21/h4-6,8-9,18-19, 22H,7,10-17,20H2,1-3H3,(H ,29,30,31); OSXFATOLZGZLSK-UHFFFAOYSA-N |
COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1O C)N5CCCN(C)CC5; C[N@@]1CCCN(CC1)c2nc3cc( c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC; O( c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN (C)CC4)cc5OC)C; CN1CCCN(CC1)c2nc3cc(c(cc 3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC |
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine |
| 37974 | Q4B | 2 | C7 H12 B9 N O2 S | InChI=1S/C7H12B9NO2S/c17- 20(18,19)5-3-1-2-4-7-6-8- 10-9(7)13(7)11(6,7)12(6,8 )14(8,10)15(9,10,13)16(11 ,12,13)14/h1-5H2,(H2,17,1 8,19); GTLHEFZDKOVWKR-UHFFFAOYSA-N |
N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+] 89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B] 25%15[B]3%10%11[B]%12%13%14%15; N[S](=O) (=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%1 0[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3% 10%11[B]%12%13%14%15; B123B45B167B289B31 B823B966B744B622C45C321CCCCCS(=O)(=O)N; B123B45B167B289B31B823B966B744B622[C@@]4 5C321CCCCCS(=O)(=O)N |
Carborane nido-pentyl-sulfonamide |
| 37975 | Q4C CHEMBL5271038 |
2 | C25 H22 Cl F3 N4 O3 | InChI=1S/C25H22ClF3N4O3/c 1-14-8-16(33-4-6-36-7-5-3 3)13-30-23(14)32-25(35)17 -10-18(21(28)11-19(17)26) 24(34)31-12-15-2-3-20(27) 22(29)9-15/h2-3,8-11,13H, 4-7,12H2,1H3,(H,31,34)(H, 30,32,35); GBAXCPGBQNNUHB-UHFFFAOYSA-N |
Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3 ccc(c(c3)F)F)N4CCOCC4; Cc1cc(cnc1NC(=O)c 2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CC OCC4 |
~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide |
| 37976 | Q4D CHEMBL4446369 |
1 | C40 H52 Cl F2 N5 O7 S | InChI=1S/C40H52ClF2N5O7S/ c1-45(2)56(52,53)44-37(50 )40(51)21-36(49)46(3)16-5 -4-8-34(54-18-17-47-24-39 (42,43)25-47)31-12-9-28(3 1)22-48-23-38(26-55-35-14 -10-29(40)20-33(35)48)15- 6-7-27-19-30(41)11-13-32( 27)38/h4,8,10-11,13-14,19 -20,28,31,34,51H,5-7,9,12 ,15-18,21-26H2,1-3H3,(H,4 4,50)/b8-4+/t28-,31+,34-, 38-,40+/m0/s1; OCZBGAPIVMKKDK-HBUYLHAMSA-N |
CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl) COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C )C)O)OCCN7CC(C7)(F)F; CN(C)[S](=O)(=O)NC (=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN 2CC(F)(F)C2)[C@@H]3CC[C@H]3CN4C[C@@]5(CC Cc6cc(Cl)ccc56)COc7ccc1cc47; CN1CC/C=C/[ C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4c cc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)N S(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F; CN(C)[ S](=O)(=O)NC(=O)[C]1(O)CC(=O)N(C)CCC=C[C H](OCCN2CC(F)(F)C2)[CH]3CC[CH]3CN4C[C]5( CCCc6cc(Cl)ccc56)COc7ccc1cc47; C2CCc1c(c cc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC =CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(N S(=O)(N(C)C)=O)=O)O |
(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
| 37977 | Q4E CHEMBL4787128 |
1 | C16 H16 Cl N3 O S | InChI=1S/C16H16ClN3OS/c1- 16(2,3)15-19-11(8-22-15)7 -20-9-18-13-5-4-10(17)6-1 2(13)14(20)21/h4-6,8-9H,7 H2,1-3H3; FGNPKMRRBOIDGA-UHFFFAOYSA-N |
CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 |
3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one |
| 37978 | Q4F | 1 | C14 H17 Cl N2 O | InChI=1S/C14H17ClN2O/c1-1 0(18)17-9-13-6-14(17)8-16 (13)7-11-3-2-4-12(15)5-11 /h2-5,13-14H,6-9H2,1H3/t1 3-,14-/m0/s1; YIAJPHRNXAQOJC-KBPBESRZSA-N |
CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(c3)Cl; CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3 ; CC(=O)N1CC2CC1CN2Cc3cccc(c3)Cl; CC(=O) N1C[CH]2C[CH]1CN2Cc3cccc(Cl)c3; CC(=O)N1 CC2CC1CN2Cc1cccc(Cl)c1 |
1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one |
| 37979 | Q4G CHEMBL4167110 ZINC000002574074 |
4 | C13 H9 F O2 | InChI=1S/C13H9FO2/c14-12- 6-2-4-10(8-12)9-3-1-5-11( 7-9)13(15)16/h1-8H,(H,15, 16); MZZYPWIFSCZUHN-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2cccc(F)c2; c1cc(cc(c1) C(=O)O)c2cccc(c2)F |
3-(3-fluorophenyl)benzoic acid |
| 37980 | Q4H CHEMBL5590006 ZINC000000165356 |
1 | C5 H4 N4 | InChI=1S/C5H4N4/c6-1-4-2- 8-3-9-5(4)7/h2-3H,(H2,7,8 ,9); JAIYUIOGVNRXEW-UHFFFAOYSA-N |
c1c(c(ncn1)N)C#N; Nc1ncncc1C#N | 4-azanylpyrimidine-5-carbonitrile |
| 37981 | Q4I | 4 | C68 H64 N12 O16 S | InChI=1S/C68H64N12O16S/c1 -37(2)35-95-56-32-52(75-6 2-44(56)16-9-20-49(62)80- 68(90)71-26-3-4-27-93-40- 12-5-11-38(29-40)34-72-63 (84)39-21-23-41(24-22-39) 97(70,91)92)66(87)77-46-1 7-6-13-42-54(81)30-50(73- 59(42)46)64(85)78-47-18-7 -14-43-55(94-28-10-25-69) 31-51(74-60(43)47)65(86)7 9-48-19-8-15-45-57(96-36- 58(82)83)33-53(67(88)89)7 6-61(45)48/h5-9,11-24,29- 33,37H,3-4,10,25-28,34-36 ,69H2,1-2H3,(H,72,84)(H,7 3,81)(H,77,87)(H,78,85)(H ,79,86)(H,82,83)(H,88,89) (H2,70,91,92)(H2,71,80,90 ); QYOLDZJQZAEMKE-UHFFFAOYSA-N |
CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC( =O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O )Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCC N)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(n c9%10)C(O)=O; CC(C)COc1cc(nc2c1cccc2NC(= O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O) (=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7ccc c8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC (=O)O)C(=O)O; O=S(=O)(N)c1ccc(cc1)C(=O)N Cc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc( nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cc cc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O )O)cc(nc89)C(=O)O)ccc%10 |
8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid |
| 37982 | Q4J CHEMBL4297597 |
4 | C27 H32 F N9 O2 | InChI=1S/C27H32FN9O2/c1-1 6-11-22(33-23-12-17(2)35- 36-23)34-25(31-16)19-7-9- 27(39-4,10-8-19)26(38)32- 18(3)20-5-6-24(29-13-20)3 7-15-21(28)14-30-37/h5-6, 11-15,18-19H,7-10H2,1-4H3 ,(H,32,38)(H2,31,33,34,35 ,36)/t18-,19-,27-/m0/s1; GBLBJPZSROAGMF-BATDWUPUSA-N |
Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O )NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C; Cc1cc(n [nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H ](C)c4ccc(nc4)n5cc(cn5)F)OC)C; CO[C]1(CC [CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(= O)N[CH](C)c4ccc(nc4)n5cc(F)cn5; CO[C@]1( CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2 )C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5; c1 c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)N C(C)c4ccc(nc4)n5cc(cn5)F)C |
Pralsetinib; BLU-667; trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide |
| 37983 | Q4K | 6 | C10 H11 Br F N O3 | InChI=1S/C10H11BrFNO3/c1- 2-16-10(15)8(12)9(14)7-4- 3-6(11)5-13-7/h3-5,8-9,14 H,2H2,1H3/t8-,9+/m0/s1; JAJULJUIZXJSOC-DTWKUNHWSA-N |
CCOC(=O)[C@H]([C@@H](c1ccc(cn1)Br)O)F; C COC(=O)C(C(c1ccc(cn1)Br)O)F; CCOC(=O)[CH ](F)[CH](O)c1ccc(Br)cn1; CCOC(=O)[C@@H]( F)[C@H](O)c1ccc(Br)cn1 |
ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate |
| 37984 | Q4L ZINC000001466524 |
10 | C12 H15 F N2 O2 | InChI=1S/C12H15FN2O2/c1-1 7-12(16)15-8-6-14(7-9-15) 11-4-2-10(13)3-5-11/h2-5H ,6-9H2,1H3; KWVIJGFYBHCKOB-UHFFFAOYSA-N |
COC(=O)N1CCN(CC1)c1ccc(F)cc1; COC(=O)N1C CN(CC1)c2ccc(cc2)F; COC(=O)N1CCN(CC1)c2c cc(F)cc2 |
methyl 4-(4-fluorophenyl)piperazine-1-carboxylate |
| 37985 | Q4M ZINC000043201728 |
2 | C21 H18 Cl N3 O2 | InChI=1S/C21H18ClN3O2/c1- 27-14-2-3-16-12(8-14)9-18 (24-16)21(26)25-11-13(10- 22)20-15-6-7-23-17(15)4-5 -19(20)25/h2-9,13,23-24H, 10-11H2,1H3/t13-/m1/s1; ZHFAARVXMYJTEZ-CYBMUJFWSA-N |
COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c 3ccc5[nH]ccc45; c54c(cc(C(N2CC(c1c3c(ccc 12)ncc3)CCl)=O)n4)cc(cc5)OC; COc1ccc2[nH ]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH] ccc45; COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c 4c3ccc5c4cc[nH]5)CCl; COc1ccc2c(c1)cc([n H]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl |
[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone |
| 37986 | Q4O | 1 | C23 H17 Cl F4 N2 O4 | InChI=1S/C23H17ClF4N2O4/c 1-33-19-5-3-2-4-12(19)11- 29-21(31)15-9-14(16(24)10 -17(15)25)22(32)30-13-6-7 -20(18(26)8-13)34-23(27)2 8/h2-10,23H,11H2,1H3,(H,2 9,31)(H,30,32); OUEDXGFIUVZQDC-UHFFFAOYSA-N |
COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3 ccc(c(c3)F)OC(F)F; COc1ccccc1CNC(=O)c2cc (C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F |
~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide |
| 37987 | Q4P | 4 | C20 H14 Cl F N2 O2 | InChI=1S/C20H14ClFN2O2/c2 1-9-12-10-24(17-3-4-18-14 (19(12)17)5-6-26-18)20(25 )16-8-11-7-13(22)1-2-15(1 1)23-16/h1-8,12,23H,9-10H 2/t12-/m1/s1; ATYWMISRLWKSNW-GFCCVEGCSA-N |
c1cc2c(cc1F)cc([nH]2)C(=O)N3C[C@H](c4c3c cc5c4cco5)CCl; Fc1ccc2[nH]c(cc2c1)C(=O)N 3C[CH](CCl)c4c3ccc5occc45; Fc1ccc2[nH]c( cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45; c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23 )occ4)=O)n5; c1cc2c(cc1F)cc([nH]2)C(=O)N 3CC(c4c3ccc5c4cco5)CCl |
[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone |
| 37988 | Q4Q CHEMBL3087806 |
3 | C14 H24 N2 O2 S | InChI=1S/C14H24N2O2S/c1-4 -16(5-2)11-10-15-19(17,18 )12-14-8-6-13(3)7-9-14/h6 -9,15H,4-5,10-12H2,1-3H3; LLYDBPSCQPGQNQ-UHFFFAOYSA-N |
CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C; O=S(=O) (NCCN(CC)CC)Cc1ccc(cc1)C; CCN(CC)CCN[S]( =O)(=O)Cc1ccc(C)cc1 |
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide |
| 37989 | Q4R | 1 | C18 H18 N4 O3 S | InChI=1S/C18H18N4O3S/c1-1 3-8-10-19-11-15(13)21-17( 23)12-22(2)26(24,25)16-7- 3-5-14-6-4-9-20-18(14)16/ h3-11H,12H2,1-2H3,(H,21,2 3); SLABCQCJIBADKR-UHFFFAOYSA-N |
Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c2cccc3c2nc cc3; O=C(Nc1cnccc1C)CN(C)S(=O)(=O)c1cccc 2cccnc21; CN(CC(=O)Nc1cnccc1C)[S](=O)(=O )c2cccc3cccnc23 |
N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide |
| 37990 | Q4S CHEMBL4528051 |
1 | C36 H47 Cl N4 O7 S | InChI=1S/C36H47ClN4O7S/c1 -39(2)49(45,46)38-34(43)3 6(44)20-33(42)40(3)17-6-5 -9-31(47-4)28-13-10-25(28 )21-41-22-35(23-48-32-15- 11-26(36)19-30(32)41)16-7 -8-24-18-27(37)12-14-29(2 4)35/h5,9,11-12,14-15,18- 19,25,28,31,44H,6-8,10,13 ,16-17,20-23H2,1-4H3,(H,3 8,43)/b9-5+/t25-,28+,31-, 35-,36+/m0/s1; ODNXKGMGHYJKEY-FZXJUDQJSA-N |
C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4 )C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS( =O)(N(C)C)=O)=O)O; CN1CCC=CC(C2CCC2CN3CC 4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O) (C(=O)NS(=O)(=O)N(C)C)O)OC; CO[C@H]1\C=C \CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N( C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[ C@@H]6CC[C@@H]16)c3c2; CN1CC/C=C/[C@@H]( [C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5) Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)( =O)N(C)C)O)OC; CO[CH]1C=CCCN(C)C(=O)C[C] (O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C]4( CCCc5cc(Cl)ccc45)CN(C[CH]6CC[CH]16)c3c2 |
(4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
| 37991 | Q4T CHEMBL4751488 |
1 | C26 H22 Cl F3 N2 O4 | InChI=1S/C26H22ClF3N2O4/c 27-20-12-21(29)19(11-23(2 0)36-16-3-2-8-31-13-16)17 -4-1-5-18(25(17)30)26(35) 32-22-7-6-15(28)9-14(22)1 0-24(33)34/h1,4-7,9,11-12 ,16,31H,2-3,8,10,13H2,(H, 32,35)(H,33,34)/t16-/m1/s 1; MOOARNYDOKGVQG-MRXNPFEDSA-N |
OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc( O[CH]4CCCNC4)c(Cl)cc3F; c1cc(c(c(c1)C(=O )Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[ C@@H]4CCCNC4; OC(=O)Cc1cc(F)ccc1NC(=O)c2 cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F; c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c 3cc(c(cc3F)Cl)OC4CCCNC4 |
2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid |
| 37992 | Q4U ZINC000006738081 |
1 | C9 H14 N2 O2 | InChI=1S/C9H14N2O2/c1-4-1 1(5-2)9(12)8-6-7(3)10-13- 8/h6H,4-5H2,1-3H3; VJHBSTACGXETFD-UHFFFAOYSA-N |
CCN(CC)C(=O)c1cc(no1)C; O=C(N(CC)CC)c1cc (C)no1; CCN(CC)C(=O)c1onc(C)c1 |
N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide |
| 37993 | Q4V CHEMBL4542646 |
1 | C33 H39 Cl N2 O6 | InChI=1S/C33H39ClN2O6/c1- 35-14-3-2-6-28(37)25-10-7 -22(25)18-36-19-32(13-4-5 -21-15-24(34)9-11-26(21)3 2)20-42-29-12-8-23(16-27( 29)36)33(41,31(39)40)17-3 0(35)38/h2,6,8-9,11-12,15 -16,22,25,28,37,41H,3-5,7 ,10,13-14,17-20H2,1H3,(H, 39,40)/b6-2+/t22-,25+,28- ,32-,33+/m0/s1; LHIKAJSPOXPDMX-FZJWRLMFSA-N |
CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@ ]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC 1=O)(C(=O)O)O)O; CN1CCC=C[CH](O)[CH]2CC[ CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc 36)[C](O)(CC1=O)C(O)=O; C2CCc1c(ccc(c1)C l)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C (C5)CC6)O)C)=O)(C(O)=O)O; CN1CCC=CC(C2CC C2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C (CC1=O)(C(=O)O)O)O; CN1CC/C=C/[C@H](O)[C @@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45 )COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O |
(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid |
| 37994 | Q4W | 1 | C15 H16 Cl N3 O S | InChI=1S/C15H16ClN3OS/c1- 9(2)14-18-11(7-21-14)6-19 -8-17-13-4-3-10(16)5-12(1 3)15(19)20/h3-5,7-9,14,18 H,6H2,1-2H3/t14-/m0/s1; ZXMPGCMASPZREE-AWEZNQCLSA-N |
CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2= O; CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl ; CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2 =O |
6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
| 37995 | Q4X CHEMBL6018397 |
1 | C20 H19 F2 N3 O5 S | InChI=1S/C20H19F2N3O5S/c2 1-20(22)5-3-11-13(7-20)31 -18(14(11)17-23-15(25-30- 17)9-1-2-9)24-16(26)12-8- 29-6-4-10(12)19(27)28/h9H ,1-8H2,(H,24,26)(H,27,28); QAECXAUIHCLYIS-UHFFFAOYSA-N |
C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O )c4nc(no4)C5CC5)(F)F; OC(=O)C1=C(COCC1)C (=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5; O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c 1c1nc(no1)C1CC1 |
5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid |
| 37996 | Q4Y CHEMBL4561691 |
1 | C30 H35 Cl N2 O5 | InChI=1S/C30H35ClN2O5/c1- 32-14-5-3-2-4-6-15-33-19- 29(13-7-8-21-16-23(31)10- 11-24(21)29)20-38-26-12-9 -22(17-25(26)33)30(37,28( 35)36)18-27(32)34/h3,5,9- 12,16-17,37H,2,4,6-8,13-1 5,18-20H2,1H3,(H,35,36)/b 5-3+/t29-,30+/m0/s1; YDILMFFNALPZSF-FHJBEINISA-N |
CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)cc c34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O; C N1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2c c(cc5)C(CC1=O)(C(=O)O)O; CN1CC=CCCCC[N]2 C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C]( O)(CC1=O)C(O)=O; CN1C/C=C/CCCC[N@@]2C[C@ @]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](C C1=O)(C(=O)O)O; C2CCc1c(ccc(c1)Cl)C23CN5 c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C( O)=O)O |
(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid |
| 37997 | Q4Z | 5 | C8 H13 N O8 S | InChI=1S/C8H13NO8S/c1-3-9 -5-7(11)6(10)4(17-8(5)16- 3)2-15-18(12,13)14/h4-8,1 0-11H,2H2,1H3,(H,12,13,14 )/t4-,5-,6-,7-,8+/m1/s1; JTXHTZSXIURMTP-PVFLNQBWSA-N |
CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H]( CO[S]([O-])(=O)=O)O[C@@H]2O1; CC1=[NH+]C 2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O; CC1=[N H+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1) COS(=O)(=O)[O-])O)O; CC1=[NH+][CH]2[CH]( O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1 |
[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
| 37998 | Q50 ZINC000058649868 |
4 | C38 H47 N5 O7 | InChI=1S/C38H47N5O7/c1-38 (2,3)50-37(49)43-30(22-26 -15-9-5-10-16-26)32(44)24 -28(21-25-13-7-4-8-14-25) 35(47)41-29(19-20-33(39)4 5)36(48)42-31(34(40)46)23 -27-17-11-6-12-18-27/h4-1 8,28-31H,19-24H2,1-3H3,(H 2,39,45)(H2,40,46)(H,41,4 7)(H,42,48)(H,43,49)/t28- ,29+,30+,31+/m1/s1; DDOOHEYBNHOFCV-BHSUFKTOSA-N |
O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC (C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3 ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1) C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC( N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O; CC(C )(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2 )C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O )N; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O )C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N )C(=O)N[C@@H](Cc3ccccc3)C(=O)N; CC(C)(C) OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2cccc c2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccc cc3)C(N)=O |
{(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER |
| 37999 | Q51 CHEMBL4476472 |
1 | C32 H39 Cl N2 O5 S | InChI=1S/C32H39ClN2O5S/c1 -20-5-3-7-29(36)26-11-8-2 4(26)17-35-18-32(14-4-6-2 2-15-25(33)10-12-27(22)32 )19-40-30-13-9-23(16-28(3 0)35)31(37)34-41(38,39)21 (20)2/h3,7,9-10,12-13,15- 16,20-21,24,26,29,36H,4-6 ,8,11,14,17-19H2,1-2H3,(H ,34,37)/b7-3+/t20-,21+,24 -,26+,29-,32-/m0/s1; VRSBISSEYLZZBN-ZYVWNYNNSA-N |
C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@ @]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36 )C(=O)N[S](=O)(=O)[C@@H]1C; C2CCc1c(ccc( c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(C(CC=C C(C6C(C5)CC6)O)C)C)(=O)=O)=O; CC1CC=CC(C 2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc 6)C(=O)NS(=O)(=O)C1C)O; C[CH]1CC=C[CH](O )[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45 )COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH]1C; C [C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@] 3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C (=O)NS(=O)(=O)[C@@H]1C)O |
(4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione |
| 38000 | Q52 CHEMBL4861727 |
2 | C23 H27 Cl N4 O | InChI=1S/C23H27ClN4O/c1-2 9-22-7-6-21-23(27-22)18(8 -12-25-21)9-13-28-14-10-2 0(11-15-28)26-16-17-2-4-1 9(24)5-3-17/h2-8,12,20,26 H,9-11,13-16H2,1H3; MLGPJPYFHAIWJL-UHFFFAOYSA-N |
COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc( cc4)Cl; COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc (Cl)cc4)c2n1 |
~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine |