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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 39001 | QY2 | 1 | C14 H13 N3 O2 S | InChI=1S/C14H13N3O2S/c1-1 9-17-14-16-13(18)12(20-14 )8-9-4-5-11-10(7-9)3-2-6- 15-11/h2-7,20H,8H2,1H3,(H ,16,17,18); MDVVXHGXULWASP-UHFFFAOYSA-N |
CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2; CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3; CON =C1NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2 |
2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one |
| 39002 | QY3 | 2 | C21 H23 F N4 O4 S3 | InChI=1S/C21H23FN4O4S3/c2 2-18-4-2-1-3-17(18)20-8-5 -15(31-20)14-25-9-11-26(1 2-10-25)33(29,30)16-6-7-1 9(23)21(13-16)32(24,27)28 /h1-8,13H,9-12,14,23H2,(H 2,24,27,28); XZSUFNHHISUATE-UHFFFAOYSA-N |
Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN( CC2)Cc3sc(cc3)c4ccccc4F; c1ccc(c(c1)c2cc c(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O )(=O)N)N)F |
2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide |
| 39003 | QY4 CHEMBL4637563 |
1 | C28 H39 N3 O2 S | InChI=1S/C28H39N3O2S/c1-3 -4-5-8-15-23-20-25-26(30- 34(29,32)33)18-19-28(25,2 7(23)22-13-9-6-10-14-22)2 1-31(2)24-16-11-7-12-17-2 4/h6-7,9-14,16-17,25-26,3 0H,3-5,8,15,18-21H2,1-2H3 ,(H2,29,32,33)/t25-,26-,2 8-/m0/s1; HMKCOKHJISOEPL-NSVAZKTRSA-N |
CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS( =O)(=O)N)CN(C)c3ccccc3)c4ccccc4; CCCCCCC 1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc 3)c4ccccc4; C21(CCC(C1CC(CCCCCC)=C2c3ccc cc3)NS(N)(=O)=O)CN(C)c4ccccc4; CCCCCCC1= C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH ]3C1)CN(C)c4ccccc4; CCCCCCC1=C(c2ccccc2) [C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C N(C)c4ccccc4 |
N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide |
| 39004 | QY5 | 3 | C24 H24 Br2 N8 O2 | InChI=1S/C24H24Br2N8O2/c1 -4-20(36)34(18-6-9-30-24( 22(18)26)33-14-11-28-16(3 3)3)12-7-19(35)31-17-5-8- 29-23(21(17)25)32-13-10-2 7-15(32)2/h5-6,8-11,13-14 H,4,7,12H2,1-3H3,(H,29,31 ,35); RPENKOSSMVOBLX-UHFFFAOYSA-N |
CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3 ccnc(c3Br)n4ccnc4C; CCC(=O)N(CCC(=O)Nc1c cnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br |
~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide |
| 39005 | QY6 | 2 | C22 H20 Cl N3 O | InChI=1S/C22H20ClN3O/c23- 16-6-7-19-18(12-16)22(9-1 0-25-19)8-3-11-26(21(22)2 7)20-14-24-13-15-4-1-2-5- 17(15)20/h1-2,4-7,12-14,2 5H,3,8-11H2/t22-/m1/s1; GMEVLWIDIJTOMX-JOCHJYFZSA-N |
c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4 cc(cc5)Cl; O=C1N(CCCC11CCNc2ccc(Cl)cc21) c1cncc2ccccc21; Clc1ccc2NCC[C@]3(CCCN(C3 =O)c4cncc5ccccc45)c2c1; Clc1ccc2NCC[C]3( CCCN(C3=O)c4cncc5ccccc45)c2c1; c1ccc2c(c 1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl |
(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one |
| 39006 | QY7 CHEMBL29097 DB16739 ZINC000001536875 |
12 | C27 H34 Cl N O2 S | InChI=1S/C27H34ClNO2S/c1- 17(2)19-10-13-22-21(14-19 )24(32-26(3,4)5)23(15-27( 6,7)25(30)31)29(22)16-18- 8-11-20(28)12-9-18/h8-14, 17H,15-16H2,1-7H3,(H,30,3 1); QAOAOVKBIIKRNL-UHFFFAOYSA-N |
CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C )(C)C(=O)O)SC(C)(C)C; CC(C)c1ccc2n(Cc3cc c(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2 c1; c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C (O)=O)(C)C)Cc3ccc(cc3)Cl |
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid |
| 39007 | QY8 CHEMBL41044 ZINC000100004527 |
6 | C6 H6 N4 O | InChI=1S/C6H6N4O/c7-6-9-4 -3(1-2-8-4)5(11)10-6/h1-2 H,(H4,7,8,9,10,11); OLAFFPNXVJANFR-UHFFFAOYSA-N |
NC1=Nc2[nH]ccc2C(=O)N1; c1c[nH]c2c1C(=O) NC(=N2)N |
2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one; 2-azanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one |
| 39008 | QY9 CHEMBL289559 ZINC000000388064 |
8 | C8 H8 O2 | InChI=1S/C8H8O2/c1-7(9)10 -8-5-3-2-4-6-8/h2-6H,1H3; IPBVNPXQWQGGJP-UHFFFAOYSA-N |
O=C(Oc1ccccc1)C; CC(=O)Oc1ccccc1 | phenyl acetate |
| 39009 | QYA CHEMBL4171659 |
1 | C12 H12 N4 O5 S | InChI=1S/C12H12N4O5S/c13- 22(20,21)9-3-1-8(2-4-9)14 -11(18)7-16-6-5-10(17)15- 12(16)19/h1-6H,7H2,(H,14, 18)(H2,13,20,21)(H,15,17, 19); FIFNUJTXJIFDBS-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O )N; C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O) =O)=O)=O; N[S](=O)(=O)c1ccc(NC(=O)CN2C=C C(=O)NC2=O)cc1 |
2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide |
| 39010 | QYB CHEMBL2432026 ZINC000089222701 |
2 | C11 H8 N4 O | InChI=1S/C11H8N4O/c16-11- 8-9(7-4-2-1-3-5-7)14-15-1 0(8)12-6-13-11/h1-6H,(H2, 12,13,14,15,16); KCPLJPHQKPGNHT-UHFFFAOYSA-N |
c1ccc(cc1)c2c3c(n[nH]2)N=CNC3=O; O=C1NC= Nc2n[nH]c(c3ccccc3)c12 |
3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one; 3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one |
| 39011 | QYC | 1 | C21 H21 N3 O5 | InChI=1S/C21H21N3O5/c25-1 7-3-1-2-14-15(17)10-16(20 (27)28)18(14)24-19(26)11- 4-6-12(7-5-11)22-21(29)23 -13-8-9-13/h1-7,13,16,18, 25H,8-10H2,(H,24,26)(H,27 ,28)(H2,22,23,29)/t16-,18 -/m0/s1; HULQKGAWTDMSSA-WMZOPIPTSA-N |
c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[ CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; c1cc2c (c(c1)O)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC (=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1 )C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C@ H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O) NC4CC4)cc3 |
(1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 39012 | QYD | 1 | C17 H17 N3 O3 S | InChI=1S/C17H17N3O3S/c21- 17(18-14-6-8-15(9-7-14)20 (22)23)19-10-11-24-16(12- 19)13-4-2-1-3-5-13/h1-9,1 6H,10-12H2,(H,18,21)/t16- /m1/s1; PNYRURHCCDDZLP-MRXNPFEDSA-N |
[O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3c cccc3)cc1; [O-][N+](=O)c1ccc(NC(=O)N2CCS [C@H](C2)c3ccccc3)cc1; c1ccc(cc1)C2CN(CC S2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]; c1ccc(c c1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O )[O-] |
N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE |
| 39013 | QYE CHEMBL5089793 |
0 | C7 H5 Cl N2 S | InChI=1S/C7H5ClN2S/c8-5-3 -10-7(9)4-1-2-11-6(4)5/h1 -3H,(H2,9,10); DWRQGAFGEAHGJN-UHFFFAOYSA-N |
c1csc2c1c(ncc2Cl)N; Nc1ncc(Cl)c2sccc12 | 7-chlorothieno[3,2-c]pyridin-4-amine; 7-chloranylthieno[3,2-c]pyridin-4-amine |
| 39014 | QYF | 1 | C49 H69 N9 O16 | InChI=1S/C49H69N9O16/c59- 40(28-55-17-19-56(29-42(6 2)63)21-23-58(31-44(66)67 )24-22-57(20-18-55)30-43( 64)65)51-27-32-8-12-35(13 -9-32)45(68)52-39(26-33-1 0-11-34-5-1-2-6-36(34)25- 33)46(69)50-16-4-3-7-37(4 7(70)71)53-49(74)54-38(48 (72)73)14-15-41(60)61/h1- 2,5-6,10-11,17,19,25,32,3 5,37-39H,3-4,7-9,12-16,18 ,20-24,26-31H2,(H,50,69)( H,51,59)(H,52,68)(H,60,61 )(H,62,63)(H,64,65)(H,66, 67)(H,70,71)(H,72,73)(H2, 53,54,74)/b19-17-/t32-,35 -,37-,38-,39-/m0/s1; HSCXZBRELHOSOQ-VOJMLHKOSA-N |
c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[C@@H] (C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC (=O)C3CCC(CC3)CNC(=O)CN/4CCN(CCN(CCN(/C= C4)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)CC[CH] (NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc 2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN( CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O )=O)C(O)=O; OC(=O)CC[C@H](NC(=O)N[C@@H]( CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C @@H]3CC[C@H](CC3)CNC(=O)CN\4CCN(CCN(CCN( CC(O)=O)\C=C\4)CC(O)=O)CC(O)=O)C(O)=O)C( O)=O; c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(= O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCC (CC3)CNC(=O)CN4CCN(CCN(CCN(C=C4)CC(=O)O) CC(=O)O)CC(=O)O |
(2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
| 39015 | QYG | 0 | C16 H18 N4 O5 | InChI=1S/C16H18N4O5/c17-1 1(5-6-13(18)22)15-19-12(1 6(25)20(15)8-14(23)24)7-9 -1-3-10(21)4-2-9/h1-4,7,1 1,21H,5-6,8,17H2,(H2,18,2 2)(H,23,24)/b12-7+/t11-/m 0/s1; CWJMSFBCFPWHMJ-WBOGTDJTSA-N |
c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCC(=O)N)N)C C(=O)O)O; c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[ C@H](CCC(=O)N)N)CC(=O)O)O; N[CH](CCC(N)= O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; N[ C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(= O)N1CC(O)=O; C(=O)(O)CN1C(C(CCC(N)=O)N)= NC(\C1=O)=C\c2ccc(O)cc2 |
{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 39016 | QYH CHEMBL2023701 ZINC000000082261 |
2 | C11 H12 N4 O | InChI=1S/C11H12N4O/c1-16- 8-4-2-7(3-5-8)9-6-10(12)1 5-11(13)14-9/h2-6H,1H3,(H 4,12,13,14,15); JVWGRSYEFVJHCX-UHFFFAOYSA-N |
COc1ccc(cc1)c2cc(nc(n2)N)N; COc1ccc(cc1) c2cc(N)nc(N)n2 |
6-(4-methoxyphenyl)pyrimidine-2,4-diamine |
| 39017 | QYI | 2 | C20 H16 Cl F N2 O3 | InChI=1S/C20H16ClFN2O3/c1 -26-20(6-7-27-18-5-3-13(2 1)8-16(18)20)19(25)24-17- 11-23-10-12-2-4-14(22)9-1 5(12)17/h2-5,8-11H,6-7H2, 1H3,(H,24,25)/t20-/m0/s1; PAPXBUNGDDTTOJ-FQEVSTJZSA-N |
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3 cc(cc4)F; COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3 cncc4c3cc(cc4)F; CO[C@]1(CCOc2ccc(Cl)cc1 2)C(=O)Nc3cncc4ccc(F)cc34; Fc1cc2c(cc1)c ncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC; CO[C]1 (CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc3 4 |
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39018 | QYJ | 4 | C21 H21 N3 O5 | InChI=1S/C21H21N3O5/c25-1 7-3-1-2-14-15(17)10-16(20 (27)28)18(14)24-19(26)11- 4-6-12(7-5-11)22-21(29)23 -13-8-9-13/h1-7,13,16,18, 25H,8-10H2,(H,24,26)(H,27 ,28)(H2,22,23,29)/t16-,18 +/m0/s1; HULQKGAWTDMSSA-FUHWJXTLSA-N |
c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[ CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; c1cc2c (c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)N C(=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc 1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C @H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O) NC4CC4)cc3 |
(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 39019 | QYK CHEMBL5081135 |
1 | C8 H6 Br N5 | InChI=1S/C8H6BrN5/c1-14-6 (9)4(2-10)5-7(11)12-3-13- 8(5)14/h3H,1H3,(H2,11,12, 13); IUMDMPJAQOGMFA-UHFFFAOYSA-N |
Cn1c(Br)c(C#N)c2c(N)ncnc12; Cn1c2c(c(c1B r)C#N)c(ncn2)N |
4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 39020 | QYM | 4 | C28 H37 N O3 | InChI=1S/C28H37NO3/c1-28- 17-24(18-4-8-21(9-5-18)32 -15-14-29(2)3)27-22-11-7- 20(30)16-19(22)6-10-23(27 )25(28)12-13-26(28)31/h4- 5,7-9,11,16,23-27,30-31H, 6,10,12-15,17H2,1-3H3/t23 -,24+,25-,26-,27-,28-/m0/ s1; VBPPJMXMMHJPDP-QWGZUQTQSA-N |
CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC [CH]3[CH]4CCc5cc(O)ccc5[CH]24; C[C@]12C[ C@@H]([C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C @@H]2O)O)c5ccc(cc5)OCCN(C)C; CN(C)CCOc1c cc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[ C@@H]4CCc5cc(O)ccc5[C@H]24; c1c3c(cc(c1) O)CCC4C2CCC(C2(CC(C34)c5ccc(cc5)OCCN(C)C )C)O; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5 ccc(cc5)OCCN(C)C |
(9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol; RU39411 |
| 39021 | QYN | 2 | C22 H18 Cl N5 O3 S | InChI=1S/C22H18ClN5O3S/c2 3-16-6-5-15-12-28(32(30,3 1)22-25-7-8-26-22)13-19(1 8(15)9-16)21(29)27-20-11- 24-10-14-3-1-2-4-17(14)20 /h1-11,19H,12-13H2,(H,25, 26)(H,27,29)/t19-/m1/s1; AVYNUDKWZTWDST-LJQANCHMSA-N |
c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C l)S(=O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[CH]( C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[ nH]ccn5; O=S(=O)(c1ncc[NH]1)N1Cc2ccc(Cl) cc2C(C1)C(=O)Nc1cncc2ccccc21; c1ccc2c(c1 )cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(= O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[C@@H](C(= O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH] ccn5 |
(4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39022 | QYO | 1 | C15 H15 F N4 O | InChI=1S/C15H15FN4O/c16-8 -1-4-11-12(5-8)20-15-13(1 1)14(17-7-18-15)19-9-2-3- 10(21)6-9/h1,4-5,7,9-10,2 1H,2-3,6H2,(H2,17,18,19,2 0)/t9-,10+/m1/s1; JNVGUGBOYHSUKL-ZJUUUORDSA-N |
O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c 23; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4 )O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4C C[C@@H](C4)O; O[C@H]1CC[C@H](C1)Nc2ncnc3 [nH]c4cc(F)ccc4c23; OC1CCC(C1)Nc1ncnc2[N H]c3cc(F)ccc3c12 |
(1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
| 39023 | QYP | 1 | C16 H20 Br N O3 | InChI=1S/C16H20BrNO3/c1-2 -3-4-5-8-16(15(20)21)10-1 4(19)18-13-7-6-11(17)9-12 (13)16/h6-7,9H,2-5,8,10H2 ,1H3,(H,18,19)(H,20,21)/t 16-/m0/s1; YITBTWRVCLUBSR-INIZCTEOSA-N |
CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O ; CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O ; CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O) =O; CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O ; O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC |
(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid |
| 39024 | QYQ CHEMBL4568735 |
2 | C24 H27 Cl F3 N5 O4 S | InChI=1S/C24H27ClF3N5O4S/ c1-14(37-3)21-18(13-29-20 -12-19(25)31-33(20)21)30- 17-6-4-15(5-7-17)22(24(26 ,27)28)32(2)23(34)16-8-10 -38(35,36)11-9-16/h4-7,12 -14,16,22,30H,8-11H2,1-3H 3/t14-,22-/m0/s1; NVGROBHDOYRPAN-FPTDNZKUSA-N |
CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)( F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; C[C@@H ](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C (F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; CO [C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@ H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F; CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F |
~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide |
| 39025 | QYR | 1 | C22 H20 Cl N3 O3 S | InChI=1S/C22H20ClN3O3S/c2 3-16-6-5-15-12-26(30(28,2 9)17-7-8-17)13-20(19(15)9 -16)22(27)25-21-11-24-10- 14-3-1-2-4-18(14)21/h1-6, 9-11,17,20H,7-8,12-13H2,( H,25,27)/t20-/m1/s1; ZZQVZHXOXZIEHC-HXUWFJFHSA-N |
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc( cc4)Cl)S(=O)(=O)C5CC5; Clc1ccc2CN(C[CH]( C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5C C5; O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C( =O)Nc1cncc2ccccc21; c1ccc2c(c1)cncc2NC(= O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5; Cl c1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2 c1)[S](=O)(=O)C5CC5 |
(4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39026 | QYS | 6 | C21 H35 F2 N3 O8 S | InChI=1S/C21H35F2N3O8S/c1 -12(2)9-15(26-20(30)34-11 -13-3-6-21(22,23)7-4-13)1 8(28)25-16(19(29)35(31,32 )33)10-14-5-8-24-17(14)27 /h12-16,19,29H,3-11H2,1-2 H3,(H,24,27)(H,25,28)(H,2 6,30)(H,31,32,33)/t14-,15 -,16-,19?/m0/s1; BHZBRFONZANPNK-ZYHFAYPJSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@@H](C (=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O )O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@H](N C(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@ H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C2(F)( CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C (S(=O)(=O)O)O)=O)CC2)F; CC(C)C[CH](NC(=O )OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2 =O)[CH](O)[S](O)(=O)=O |
(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 39027 | QYT CHEMBL568150 DB04769 ZINC000012504504 |
1 | C12 H7 N3 O2 S | InChI=1S/C12H7N3O2S/c16-1 1-10(18-12(17)15-11)6-7-1 -2-8-9(5-7)14-4-3-13-8/h1 -6H,(H,15,16,17)/b10-6-; SQWZFLMPDUSYGV-POHAHGRESA-N |
O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2; O=C1C (\SC(=O)N1)=C\c3cc2nccnc2cc3; c1cc2c(cc1 C=C3C(=O)NC(=O)S3)nccn2; O=C1NC(=O)C(S1) =Cc2ccc3nccnc3c2 |
(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE; 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE |
| 39028 | QYU | 1 | C15 H15 F N4 O | InChI=1S/C15H15FN4O/c16-8 -1-4-11-12(5-8)20-15-13(1 1)14(17-7-18-15)19-9-2-3- 10(21)6-9/h1,4-5,7,9-10,2 1H,2-3,6H2,(H2,17,18,19,2 0)/t9-,10+/m0/s1; JNVGUGBOYHSUKL-VHSXEESVSA-N |
O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c 23; O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc (F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c(ncn3)N C4CCC(C4)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N [C@H]4CC[C@H](C4)O; OC1CCC(C1)Nc1ncnc2[N H]c3cc(F)ccc3c12 |
(1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
| 39029 | QYV CHEMBL3915707 |
8 | C24 H21 F2 N3 O5 S | InChI=1S/C24H21F2N3O5S/c1 -4-27-23(30)19-11-16-17(1 2-29(2)24(31)22(16)28-19) 15-10-14(35(3,32)33)6-8-2 0(15)34-21-7-5-13(25)9-18 (21)26/h5-12,28H,4H2,1-3H 3,(H,27,30); GLPRVXBSUHOVMP-UHFFFAOYSA-N |
CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc 3Oc4ccc(cc4F)F)S(=O)(=O)C)C; c1cc(c(cc1S (C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)= O)Oc4c(cc(cc4)F)F; CCNC(=O)c1[nH]c2C(=O) N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O )=O)c2c1 |
4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| 39030 | QYW CHEMBL5091344 |
1 | C13 H10 N6 | InChI=1S/C13H10N6/c1-7-17 -12(15)10-9(5-14)11(19-13 (10)18-7)8-3-2-4-16-6-8/h 2-4,6H,1H3,(H3,15,17,18,1 9); AWVFEGNSWDVVKZ-UHFFFAOYSA-N |
Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1; Cc1 nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N |
4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 39031 | QYX | 0 | C16 H18 N3 O4 S | InChI=1S/C16H17N3O4S/c1-2 4-7-6-12(17)15-18-13(16(2 3)19(15)9-14(21)22)8-10-2 -4-11(20)5-3-10/h2-5,17H, 6-9H2,1H3,(H-,20,21,22)/p +1/b17-12-; NWLFIBLWZFPHLC-ATVHPVEESA-O |
CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2c cc(O)cc2; CSCCC(=N)C1=[N+](C(=O)C(=N1)Cc 2ccc(cc2)O)CC(=O)O; [H]/N=C(/CCSC)\C1=[N +](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O |
2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid; CHROMOPHORE (MET-TYR-GLY) |
| 39032 | QYY CHEMBL4462804 |
4 | C27 H29 N3 O5 S | InChI=1S/C27H29N3O5S/c1-6 -28-26(31)22-14-20-21(15- 30(5)27(32)24(20)29-22)19 -13-18(36(33,34)7-2)11-12 -23(19)35-25-16(3)9-8-10- 17(25)4/h8-15,29H,6-7H2,1 -5H3,(H,28,31); OPEBMJVHBSSVLY-UHFFFAOYSA-N |
CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(c cc3Oc4c(C)cccc4C)[S](=O)(=O)CC; c1c(c(cc (c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC) =O)=O)C)Oc4c(C)cccc4C; CCNC(=O)c1cc2c([n H]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S( =O)(=O)CC)C |
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| 39033 | QYZ CHEMBL89697 |
2 | C14 H11 N O2 | InChI=1S/C14H11NO2/c1-9-6 -7-10(17-9)8-12-11-4-2-3- 5-13(11)15-14(12)16/h2-8H ,1H3,(H,15,16)/b12-8+; DWJWWZSAYOTJGO-XYOKQWHBSA-N |
Cc1ccc(o1)C=C2c3ccccc3NC2=O; Cc1oc(cc1)C =C2C(=O)Nc3ccccc23; Cc1ccc(o1)/C=C/2\c3c cccc3NC2=O; Cc1oc(cc1)/C=C2/C(=O)Nc3cccc c23 |
(3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one |
| 39034 | QZ0 | 2 | C22 H21 Cl N4 O2 | InChI=1S/C22H21ClN4O2/c1- 26(2)22(29)27-12-15-7-8-1 6(23)9-18(15)19(13-27)21( 28)25-20-11-24-10-14-5-3- 4-6-17(14)20/h3-11,19H,12 -13H2,1-2H3,(H,25,28)/t19 -/m1/s1; GYXPARZCBIHWKB-LJQANCHMSA-N |
CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3 cncc4c3cccc4)Cl; CN(C)C(=O)N1Cc2ccc(cc2C (C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C)C(=O)N 1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4 C1; CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccc cc23)c4cc(Cl)ccc4C1; CN(C)C(=O)N1Cc2ccc( Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
(4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide |
| 39035 | QZ1 | 2 | C19 H22 F N O2 | InChI=1S/C19H22FNO2/c1-2- 3-4-5-8-14-9-6-10-15(13-1 4)21-17-12-7-11-16(20)18( 17)19(22)23/h6-7,9-13,21H ,2-5,8H2,1H3,(H,22,23); QLXYHXDPYBBBIM-UHFFFAOYSA-N |
CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F; c1cc (c(c(F)c1)C(O)=O)Nc2cccc(c2)CCCCCC; CCCC CCc1cccc(Nc2cccc(F)c2C(O)=O)c1 |
2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid |
| 39036 | QZ2 CHEMBL5071361 ZINC000006445039 |
2 | C8 H8 N4 O2 | InChI=1S/C8H8N4O2/c1-12-4 -5(3-9-12)6-2-7(8(13)14)1 1-10-6/h2-4H,1H3,(H,10,11 )(H,13,14); SQTWDTBKAUXKHZ-UHFFFAOYSA-N |
Cn1cc(cn1)c2cc([nH]n2)C(O)=O; Cn1cc(cn1) c2cc([nH]n2)C(=O)O |
3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid |
| 39037 | QZ3 CHEMBL3394242 ZINC000230584217 |
2 | C19 H18 N4 O3 S | InChI=1S/C19H18N4O3S/c1-4 -13-9-16-17(11(2)21-13)18 (15(10-20)19(24)22-16)12- 5-7-14(8-6-12)23-27(3,25) 26/h5-9,23H,4H2,1-3H3,(H, 22,24); RGARWRHBMWUMJL-UHFFFAOYSA-N |
CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(c c3)NS(=O)(=O)C; O=S(=O)(Nc3ccc(C=2c1c(nc (cc1NC(=O)C=2C#N)CC)C)cc3)C; CCc1cc2NC(= O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1) C#N |
N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE |
| 39038 | QZ4 | 2 | C23 H37 F2 N3 O5 | InChI=1S/C23H37F2N3O5/c24 -23(25)9-6-18(7-10-23)33- 22(32)28-19(12-15-4-2-1-3 -5-15)21(31)27-17(14-29)1 3-16-8-11-26-20(16)30/h15 -19,29H,1-14H2,(H,26,30)( H,27,31)(H,28,32)/t16-,17 -,19-/m0/s1; WERUFESDSMNWQU-LNLFQRSKSA-N |
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2C CNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F; C1CCC(C C1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC (CC3)(F)F; OC[C@H](C[C@@H]1CCNC1=O)NC(=O )[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3; C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC( =O)OC3CCC(CC3)(F)F; OC[CH](C[CH]1CCNC1=O )NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F) CC3 |
4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| 39039 | QZ6 | 1 | C14 H13 F N4 O2 S | InChI=1S/C14H13FN4O2S/c15 -8-1-2-10-11(5-8)19-14-12 (10)13(17-7-18-14)16-6-9- 3-4-22(9,20)21/h1-2,5,7,9 H,3-4,6H2,(H2,16,17,18,19 )/t9-/m1/s1; QYGCDFUDMPADLQ-SECBINFHSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)= O; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CC S4(=O)=O; Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[ S]4(=O)=O)c23)c1; Fc1ccc2c([nH]c3ncnc(NC [C@H]4CC[S]4(=O)=O)c23)c1; O=S1(=O)CCC1C Nc1ncnc2[NH]c3cc(F)ccc3c12 |
(2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |
| 39040 | QZ7 | 2 | C20 H33 F2 N3 O5 | InChI=1S/C20H33F2N3O5/c1- 12(2)9-16(25-19(29)30-15- 3-6-20(21,22)7-4-15)18(28 )24-14(11-26)10-13-5-8-23 -17(13)27/h12-16,26H,3-11 H2,1-2H3,(H,23,27)(H,24,2 8)(H,25,29)/t13-,14-,16-/ m0/s1; HMCDMSXQVSNUNZ-DZKIICNBSA-N |
CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[ CH](CO)C[CH]2CCNC2=O; CC(C)C[C@@H](C(=O) N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC( CC2)(F)F; C1(F)(CCC(CC1)OC(=O)NC(CC(C)C) C(NC(CC2C(=O)NCC2)CO)=O)F; CC(C)C[C@H](N C(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@ @H]2CCNC2=O; CC(C)CC(C(=O)NC(CC1CCNC1=O) CO)NC(=O)OC2CCC(CC2)(F)F |
N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 39041 | QZ8 CHEMBL4635464 |
1 | C13 H11 N3 O | InChI=1S/C13H11N3O/c1-8-1 2-10(9-5-3-2-4-6-9)7-11(1 7)14-13(12)16-15-8/h2-7H, 1H3,(H2,14,15,16,17); LDYQYDPPCHEKQY-UHFFFAOYSA-N |
Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3; Cc1[nH ]nc2NC(=O)C=C(c3ccccc3)c12 |
3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one |
| 39042 | QZA | 0 | C4 H10 Cl N O | InChI=1S/C4H10ClNO/c1-3(6 )4(7)2-5/h3-4,7H,2,6H2,1H 3/t3-,4-/m0/s1; FOPDWNYRGFVVRV-IMJSIDKUSA-N |
CC(C(CCl)O)N; NC(C)C(CCl)O; C[C@@H]([C@H ](CCl)O)N; C[CH](N)[CH](O)CCl; C[C@H](N) [C@@H](O)CCl |
(2R,3S)-3-amino-1-chlorobutan-2-ol; (3S)-3-amino-1-chlorobutan-2-one, bound form |
| 39043 | QZC | 2 | C21 H21 Cl N4 O3 S | InChI=1S/C21H21ClN4O3S/c1 -25(2)30(28,29)26-12-15-7 -8-16(22)9-18(15)19(13-26 )21(27)24-20-11-23-10-14- 5-3-4-6-17(14)20/h3-11,19 H,12-13H2,1-2H3,(H,24,27) /t19-/m1/s1; POHNQKSSAWVPGD-LJQANCHMSA-N |
CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3c cccc23)c4cc(Cl)ccc4C1; CN(C)S(=O)(=O)N1C c2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; C N(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cn cc4c3cccc4)Cl; CN(C)S(=O)(=O)N1Cc2ccc(cc 2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C )[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23 )c4cc(Cl)ccc4C1 |
(4S)-6-chloro-2-(dimethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39044 | QZD | 2 | C20 H35 N3 O7 | InChI=1S/C20H35N3O7/c1-4- 20(10-28-12-29-11-20)30-1 9(27)23-16(7-13(2)3)18(26 )22-15(9-24)8-14-5-6-21-1 7(14)25/h13-16,24H,4-12H2 ,1-3H3,(H,21,25)(H,22,26) (H,23,27)/t14-,15-,16-/m0 /s1; CIPOPMFGDDGOBO-JYJNAYRXSA-N |
CCC1(COCOC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2C CNC2=O)CO; C(C(NC(C(CC(C)C)NC(OC1(COCOC1 )CC)=O)=O)CO)C2C(=O)NCC2; CCC1(COCOC1)OC (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2 CCNC2=O)CO; CCC1(COCOC1)OC(=O)N[CH](CC(C )C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CCC1(COC OC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO) C[C@@H]2CCNC2=O |
N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 39045 | QZE CHEMBL3394233 ZINC000230584066 |
2 | C24 H16 N4 O3 | InChI=1S/C24H16N4O3/c25-1 0-20-21(13-4-6-14(7-5-13) 24(30)31)19-9-8-17-16(15- 11-26-27-12-15)2-1-3-18(1 7)22(19)28-23(20)29/h1-7, 11-12H,8-9H2,(H,26,27)(H, 28,29)(H,30,31); STALUGJGAYBZIU-UHFFFAOYSA-N |
O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c( c2cnnc2)ccc3)CCC4=5; OC(=O)c1ccc(cc1)C2= C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5 ; c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N) c4ccc(cc4)C(=O)O)c5c[nH]nc5 |
4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid |
| 39046 | QZF | 2 | C18 H17 F N4 O2 | InChI=1S/C18H17FN4O2/c19- 18(16(24)25)9-23(8-17(18) 6-3-7-17)15-13-11-4-1-2-5 -12(11)22-14(13)20-10-21- 15/h1-2,4-5,10H,3,6-9H2,( H,24,25)(H,20,21,22)/t18- /m1/s1; DRYOZRKBYUHNNN-GOSISDBHSA-N |
c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@](C5(C4) CCC5)(C(=O)O)F; c1ccc2c(c1)c3c([nH]2)ncn c3N4CC5(CCC5)C(C4)(C(=O)O)F; OC(=O)[C@]1 (F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34; O =C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc 3c12; OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[n H]c5ccccc5c34 |
(8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| 39047 | QZG | 2 | C23 H41 N3 O5 | InChI=1S/C23H41N3O5/c1-14 (2)11-20(22(29)25-18(13-2 7)12-17-9-10-24-21(17)28) 26-23(30)31-19-7-5-16(6-8 -19)15(3)4/h14-20,27H,5-1 3H2,1-4H3,(H,24,28)(H,25, 29)(H,26,30)/t16-,17-,18- ,19-,20-/m0/s1; SPCFKQMKRNNPLF-HVTWWXFQSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)CO)NC(=O)OC2CCC(CC2)C(C)C; C(=O)(NC(CC (C)C)C(NC(CC1C(=O)NCC1)CO)=O)OC2CCC(CC2) C(C)C; CC(C)C[CH](NC(=O)O[CH]1CC[CH](CC1 )C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C )CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(C C2)C(C)C; CC(C)C[C@H](NC(=O)O[C@H]1CC[C@ @H](CC1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCN C2=O |
N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide |
| 39048 | QZH | 3 | C12 H17 N O6 S | InChI=1S/C12H17NO6S/c1-6( 15)8(11(16)17)10-13-9(12( 18)19)7(20-10)4-2-3-5-14/ h4,6,8,10,14-15H,2-3,5H2, 1H3,(H,16,17)(H,18,19)/b7 -4-/t6-,8-,10-/m1/s1; BOALIGCXNFYTIN-MSZSNGJQSA-N |
C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O )C(O)=O; C[C@@H](O)[C@H]([C@H]1SC(=C\CCC O)/C(=N1)C(O)=O)C(O)=O; CC(C(C1N=C(C(=CC CCO)S1)C(=O)O)C(=O)O)O; CC(C(C1N=C(/C(=C /CCCO)/S1)C(=O)O)C(=O)O)O |
(5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid |
| 39049 | QZI | 1 | C10 H7 Cl5 O3 | InChI=1S/C10H7Cl5O3/c1-10 (2,9(16)17)18-8-6(14)4(12 )3(11)5(13)7(8)15/h1-2H3, (H,16,17); DZRRTVYFYXFKCY-UHFFFAOYSA-N |
CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl ; Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1 Cl; CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C( O)=O |
2-methyl-2-(pentachlorophenoxy)propanoic acid |
| 39050 | QZJ | 2 | C22 H39 N3 O5 | InChI=1S/C22H39N3O5/c1-4- 15-5-7-18(8-6-15)30-22(29 )25-19(11-14(2)3)21(28)24 -17(13-26)12-16-9-10-23-2 0(16)27/h14-19,26H,4-13H2 ,1-3H3,(H,23,27)(H,24,28) (H,25,29)/t15-,16-,17-,18 -,19-/m0/s1; FKEFWVPHLKQZHR-VMXHOPILSA-N |
CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(= O)N[CH](CO)C[CH]2CCNC2=O; CCC1CCC(CC1)OC (=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO; CC[ C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C (=O)N[C@H](CO)C[C@@H]2CCNC2=O; CCC1CCC(C C1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C @@H]2CCNC2=O)CO; C(CC1C(=O)NCC1)(NC(C(CC (C)C)NC(=O)OC2CCC(CC2)CC)=O)CO |
N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 39051 | QZK CHEMBL3291009 ZINC000169351260 |
1 | C13 H15 N O8 P2 S | InChI=1S/C13H15NO8P2S/c15 -23(16,17)13(24(18,19)20) 14-25(21,22)12-8-6-11(7-9 -12)10-4-2-1-3-5-10/h1-9, 13-14H,(H2,15,16,17)(H2,1 8,19,20); SZOCMHFDKYEXMY-UHFFFAOYSA-N |
O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccc cc2)[P](O)(O)=O; c1ccc(cc1)c2ccc(cc2)S(= O)(=O)NC(P(=O)(O)O)P(=O)(O)O; O=S(=O)(NC (P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2 |
{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid) |
| 39052 | QZL | 2 | C24 H25 Cl N4 O3 S | InChI=1S/C24H25ClN4O3S/c1 -16-8-9-28(13-16)33(31,32 )29-14-18-6-7-19(25)10-21 (18)22(15-29)24(30)27-23- 12-26-11-17-4-2-3-5-20(17 )23/h2-7,10-12,16,22H,8-9 ,13-15H2,1H3,(H,27,30)/t1 6-,22-/m1/s1; DHYOVGSVGPDDRX-OPAMFIHVSA-N |
C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O )Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; O=S(=O) (N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc2 1)N1CCC(C)C1; C[C@@H]1CCN(C1)S(=O)(=O)N2 Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5 )Cl; C[CH]1CCN(C1)[S](=O)(=O)N2C[CH](C(= O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; CC1CCN (C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cn cc5c4cccc5)Cl |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39053 | QZM CHEMBL5440984 |
2 | C25 H28 N4 O7 | InChI=1S/C25H28N4O7/c1-25 (2,29-24(34)36-14-16-7-5- 4-6-8-16)23-27-19(20(31)2 2(33)28-23)21(32)26-12-11 -15-9-10-17(30)18(13-15)3 5-3/h4-10,13,30-31H,11-12 ,14H2,1-3H3,(H,26,32)(H,2 9,34)(H,27,28,33); WQZBRTOQONTBPI-UHFFFAOYSA-N |
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C )NC(=O)OCc3ccccc3)ccc1O; CC(C)(C1=NC(=C( C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O) OCc3ccccc3; c1(ccc(cc1OC)CCNC(=O)C3=C(C( =O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O |
2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide; SJ000986192 |
| 39054 | QZN CHEMBL4518045 ZINC000095617240 |
1 | C17 H24 Cl N3 O | InChI=1S/C17H24ClN3O/c1-2 -3-4-5-6-7-8-9-16-20-15-1 2-13(18)10-11-14(15)17(22 )21(16)19/h10-12H,2-9,19H 2,1H3; PLTFJOYTWYIUIG-UHFFFAOYSA-N |
CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N; Clc2c cc1c(N=C(N(C1=O)N)CCCCCCCCC)c2; CCCCCCCC CC1=Nc2cc(ccc2C(=O)N1N)Cl |
3-amino-7-chloro-2-nonylquinazolin-4(3H)-one |
| 39055 | QZO | 1 | C17 H15 F N4 O2 | InChI=1S/C17H15FN4O2/c18- 8-1-2-10-12(5-8)21-15-14( 10)16(20-7-19-15)22-4-3-9 -11(6-22)13(9)17(23)24/h1 -2,5,7,9,11,13H,3-4,6H2,( H,23,24)(H,19,20,21)/t9-, 11+,13+/m1/s1; FZCZCOHJHKTFMC-CDMKHQONSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@@H]5[C @H](C4)[C@H]5C(=O)O; O=C(O)C1C2CCN(CC12) c1ncnc2[NH]c3cc(F)ccc3c12; OC(=O)[CH]1[C H]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34 ; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4) C5C(=O)O; OC(=O)[C@H]1[C@@H]2CCN(C[C@H]1 2)c3ncnc4[nH]c5cc(F)ccc5c34 |
(1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
| 39056 | QZP CHEMBL4083814 ZINC000001673971 |
1 | C11 H14 O2 | InChI=1S/C11H14O2/c1-8(2) 7-9-3-5-10(6-4-9)11(12)13 /h3-6,8H,7H2,1-2H3,(H,12, 13); VUBBCFWWSKOHTH-UHFFFAOYSA-N |
CC(C)Cc1ccc(cc1)C(=O)O; CC(C)Cc1ccc(cc1) C(O)=O; c1c(CC(C)C)ccc(C(O)=O)c1 |
4-(2-methylpropyl)benzoic acid; 4-isobutylbenzoic acid |
| 39057 | QZQ | 1 | C30 H46 O3 | InChI=1S/C30H46O3/c1-18(2 )19-10-15-30(25(32)33)17- 16-28(6)20(24(19)30)8-9-2 2-27(5)13-12-23(31)26(3,4 )21(27)11-14-29(22,28)7/h 12-13,19-24,31H,1,8-11,14 -17H2,2-7H3,(H,32,33)/t19 -,20+,21+,22+,23-,24+,27- ,28+,29+,30-/m0/s1; UTRVNRSDMIXTLN-BMTJSWHCSA-N |
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H] 4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C @@H](C5(C)C)O)C)C)C(=O)O; CC(=C)[CH]1CC[ C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH]( O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O; CC (=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C @@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC [C@@]34C)[C@@H]12)C(O)=O; CC(=C)C1CCC2(C 1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O) C)C)C(=O)O |
Betulinic Acid |
| 39058 | QZR CHEMBL5410975 |
2 | C14 H13 N3 O2 S2 | InChI=1S/C14H13N3O2S2/c1- 9-7-12-13(15-8-16-14(12)2 0-9)17-10-3-5-11(6-4-10)2 1(2,18)19/h3-8H,1-2H3,(H, 15,16,17); QVQHWPLHUNEREE-UHFFFAOYSA-N |
Cc1cc2c(ncnc2s1)Nc3ccc(cc3)S(=O)(=O)C; C c1sc2ncnc(Nc3ccc(cc3)[S](C)(=O)=O)c2c1 |
6-methyl-~{N}-(4-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-amine |
| 39059 | QZS | 4 | C31 H31 N7 O6 S | InChI=1S/C31H31N7O6S/c32- 28-7-2-6-27-29(17-24(20-3 9)35-30(27)28)44-15-12-23 -19-38(37-36-23)13-3-14-4 3-25-5-1-4-21(16-25)18-34 -31(40)22-8-10-26(11-9-22 )45(33,41)42/h1-2,4-11,16 -17,19-20H,3,12-15,18,32H 2,(H,34,40)(H2,33,41,42); FPQWFGHHGQBTEL-UHFFFAOYSA-N |
c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3ccc c4N)C=O)CNC(=O)c5ccc(cc5)S(=O)(=O)N; Nc1 cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(c c5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12 |
~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide |
| 39060 | QZT CHEMBL1207 ZINC000001692442 |
1 | C4 H8 O S | InChI=1S/C4H8OS/c5-6-3-1- 2-4-6/h1-4H2; ISXOBTBCNRIIQO-UHFFFAOYSA-N |
C1CCS(=O)C1; O=[S]1CCCC1 | thiolane 1-oxide |
| 39061 | QZU | 1 | C23 H20 Cl N3 O3 | InChI=1S/C23H20ClN3O3/c1- 2-21(28)26-14-23(9-10-30- 20-8-7-16(24)11-18(20)23) 22(29)27-19-13-25-12-15-5 -3-4-6-17(15)19/h2-8,11-1 3H,1,9-10,14H2,(H,26,28)( H,27,29)/t23-/m0/s1; DWQRAXAUIMRQLB-QHCPKHFHSA-N |
C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cn cc4c3cccc4; C=CC(=O)NCC1(CCOc2ccc(Cl)cc2 1)C(=O)Nc1cncc2ccccc21; Clc1ccc2OCC[C](C NC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1; Cl c1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4 ccccc34)c2c1; C=CC(=O)NC[C@]1(CCOc2c1cc( cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
(4R)-6-chloro-N-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39062 | QZV | 2 | C46 H40 N2 O10 | InChI=1S/C46H40N2O10/c1-2 9-3-15-39-35(25-29)37(27- 43(49)50)41(57-39)17-9-31 -5-11-33(12-6-31)45(53)47 -19-21-55-23-24-56-22-20- 48-46(54)34-13-7-32(8-14- 34)10-18-42-38(28-44(51)5 2)36-26-30(2)4-16-40(36)5 8-42/h3-8,11-16,25-26H,19 -24,27-28H2,1-2H3,(H,47,5 3)(H,48,54)(H,49,50)(H,51 ,52); PWEZNMFJKKNKMN-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCC OCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5 )C)CC(=O)O)CC(=O)O; c6c(C#Cc2c(CC(O)=O)c 1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3cc c(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6 ; Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCN C(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)= O)c(CC(O)=O)c2c1 |
2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid |
| 39063 | QZW CHEMBL5091510 |
1 | C17 H15 N5 O S | InChI=1S/C17H15N5OS/c1-10 -21-16-15(17(22-10)23-8-1 1-3-5-24-9-11)13(7-20-16) 12-2-4-19-14(18)6-12/h2-7 ,9H,8H2,1H3,(H2,18,19)(H, 20,21,22); BWRQNVDGLTUELI-UHFFFAOYSA-N |
Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)OCc4cc sc4; Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cs cc4)n1 |
4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine |
| 39064 | QZX | 1 | C17 H15 F N4 O2 | InChI=1S/C17H15FN4O2/c18- 8-1-2-10-12(5-8)21-15-14( 10)16(20-7-19-15)22-4-3-9 -11(6-22)13(9)17(23)24/h1 -2,5,7,9,11,13H,3-4,6H2,( H,23,24)(H,19,20,21)/t9-, 11+,13+/m0/s1; FZCZCOHJHKTFMC-UFGOTCBOSA-N |
OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4 [nH]c5cc(F)ccc5c34; O=C(O)C1C2CCN(CC12)c 1ncnc2[NH]c3cc(F)ccc3c12; c1cc2c(cc1F)[n H]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5 C(=O)O; OC(=O)[CH]1[CH]2CCN(C[CH]12)c3nc nc4[nH]c5cc(F)ccc5c34; c1cc2c(cc1F)[nH]c 3c2c(ncn3)N4CCC5C(C4)C5C(=O)O |
(1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
| 39065 | QZY CHEMBL5198784 |
2 | C27 H24 N2 O4 S | InChI=1S/C27H24N2O4S/c1-2 -29(18-19-9-5-3-6-10-19)2 7(32)28-23-17-24(34-25(23 )26(30)31)20-13-15-22(16- 14-20)33-21-11-7-4-8-12-2 1/h3-17H,2,18H2,1H3,(H,28 ,32)(H,30,31); QMFIMKMXDIPTKO-UHFFFAOYSA-N |
CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc (Oc4ccccc4)cc3; c1ccccc1Oc4ccc(c2cc(c(s2 )C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4; CCN(Cc 1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)O c4ccccc4 |
3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid |
| 39066 | QZZ CHEMBL3394151 ZINC000230584010 |
2 | C20 H14 N2 O4 | InChI=1S/C20H14N2O4/c1-26 -15-4-2-3-14(9-15)18-10-1 6(17(11-21)19(23)22-18)12 -5-7-13(8-6-12)20(24)25/h 2-10H,1H3,(H,22,23)(H,24, 25); DYVOFZNYRIDQOP-UHFFFAOYSA-N |
N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(= O)O)cc3; COc1cccc(c1)C2=CC(=C(C(=O)N2)C# N)c3ccc(cc3)C(=O)O; COc1cccc(c1)C2=CC(=C (C#N)C(=O)N2)c3ccc(cc3)C(O)=O |
4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid |
| 39067 | R ZINC000058649393 |
0 | C18 H22 N5 O7 P | InChI=1S/C18H22N5O7P/c24- 7-12(11-4-2-1-3-5-11)22-1 7-16-18(20-9-19-17)23(10- 21-16)15-6-13(25)14(30-15 )8-29-31(26,27)28/h1-5,9- 10,12-15,24-25H,6-8H2,(H, 19,20,22)(H2,26,27,28)/t1 2-,13-,14+,15+/m0/s1; GPBCZRLFTIFYIP-BYNSBNAKSA-N |
OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH] (CO[P](O)(O)=O)O3)c4ccccc4; c1ccc(cc1)[C @H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([ C@H](O4)COP(=O)(O)O)O; c1ccc(cc1)C(CO)Nc 2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O; OC[C@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O) [C@@H](CO[P](O)(O)=O)O3)c4ccccc4; O=P(O) (O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO) CC4O |
2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE |
| 39068 | R00 ZINC000034191747 |
0 | C19 H24 N2 O3 | InChI=1S/C19H24N2O3/c20-1 6(11-14-7-3-1-4-8-14)18(2 2)13-21-17(19(23)24)12-15 -9-5-2-6-10-15/h1-10,16-1 8,21-22H,11-13,20H2,(H,23 ,24)/t16-,17-,18-/m0/s1; CZBXMSVQJQIYRS-BZSNNMDCSA-N |
c1ccc(cc1)C[C@@H]([C@H](CN[C@@H](Cc2cccc c2)C(=O)O)O)N; c1ccc(cc1)CC(C(CNC(Cc2ccc cc2)C(=O)O)O)N; N[CH](Cc1ccccc1)[CH](O)C N[CH](Cc2ccccc2)C(O)=O; N[C@@H](Cc1ccccc 1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O; O= C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2 |
N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine |
| 39069 | R01 CHEMBL65230 DB03234 |
3 | C24 H22 Br N O | InChI=1S/C24H22BrNO/c1-3- 16-26(2)17-18-4-6-19(7-5- 18)20-8-10-21(11-9-20)24( 27)22-12-14-23(25)15-13-2 2/h3-15H,1,16-17H2,2H3; YATCZCSDJCQNAL-UHFFFAOYSA-N |
CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc( cc3)Br; CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(= O)c3ccc(Br)cc3; C[N@@](CC=C)Cc1ccc(cc1)c 2ccc(cc2)C(=O)c3ccc(cc3)Br; O=C(c1ccc(Br )cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3 |
(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE |
| 39070 | R02 CHEMBL293005 ZINC000013519667 |
3 | C24 H26 Br N O2 | InChI=1S/C24H26BrNO2/c1-2 -13-26(22-9-10-22)15-19-1 4-20(19)16-28-23-11-5-18( 6-12-23)24(27)17-3-7-21(2 5)8-4-17/h2-8,11-12,19-20 ,22H,1,9-10,13-16H2/t19-, 20-/m1/s1; ICPGWJRDLWZVKA-WOJBJXKFSA-N |
C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)B r)C4CC4; C=CC[N@@](C[C@H]1C[C@@H]1COc2cc c(cc2)C(=O)c3ccc(cc3)Br)C4CC4; Brc1ccc(c c1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4; Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN( CC=C)C4CC4)cc2; Brc1ccc(cc1)C(=O)c2ccc(O C[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2 |
{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE |
| 39071 | R03 CHEMBL66424 DB03888 ZINC000012504009 |
3 | C24 H30 Br N3 O | InChI=1S/C24H30BrN3O/c1-4 -15-27(2)16-7-5-6-8-17-29 -21-13-14-22-23(18-21)28( 3)26-24(22)19-9-11-20(25) 12-10-19/h4,9-14,18H,1,5- 8,15-17H2,2-3H3; FNZKIJOTNKEJBF-UHFFFAOYSA-N |
Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12 )C)cc3; Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OC CCCCCN(C)CC=C; Cn1c2cc(ccc2c(n1)c3ccc(cc 3)Br)OCCCCCC[N@](C)CC=C; CN(CCCCCCOc1ccc 2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C |
ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE |
| 39072 | R04 CHEMBL65730 DB02139 ZINC000003581378 |
3 | C22 H23 Br F N3 O | InChI=1S/C22H23BrFN3O/c1- 4-11-26(2)12-5-6-13-28-21 -15-20-18(14-19(21)24)22( 25-27(20)3)16-7-9-17(23)1 0-8-16/h4-10,14-15H,1,11- 13H2,2-3H3/b6-5+; YDWPQZUWZDRRSE-AATRIKPKSA-N |
CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3 )c2cc1F; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br) F)OC\C=C\C[N@](C)CC=C; CN(CC=C)CC=CCOc1c c2n(C)nc(c3ccc(Br)cc3)c2cc1F; Brc3ccc(c2 nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3 ; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=C CN(C)CC=C |
(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE |
| 39073 | R05 CHEMBL5093650 |
2 | C19 H16 F2 N6 | InChI=1S/C19H16F2N6/c1-10 -26-18-17(12(8-24-18)11-5 -6-23-16(22)7-11)19(27-10 )25-9-13-14(20)3-2-4-15(1 3)21/h2-8H,9H2,1H3,(H2,22 ,23)(H2,24,25,26,27); KYOPCGIPHGGWMV-UHFFFAOYSA-N |
Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c( cccc4F)F; Cc1nc(NCc2c(F)cccc2F)c3c([nH]c c3c4ccnc(N)c4)n1 |
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
| 39074 | R06 | 0 | C9 H12 Cl3 N3 O3 | InChI=1S/C9H12Cl3N3O3/c10 -1-7(16)13-4-14(8(17)2-11 )6-15(5-13)9(18)3-12/h1-6 H2; FIABSBGSWCLPPP-UHFFFAOYSA-N |
C1N(CN(CN1C(=O)CCl)C(=O)CCl)C(=O)CCl; Cl CC(=O)N1CN(CN(C1)C(=O)CCl)C(=O)CCl |
1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone |
| 39075 | R07 CHEMBL4103104 |
4 | C24 H20 F3 N3 O3 S | InChI=1S/C24H20F3N3O3S/c1 -14(24(25,26)27)28-13-30( 29-11-10-18(31)22(32)21(2 9)23(28)33)20-16-7-3-2-6- 15(16)12-34-19-9-5-4-8-17 (19)20/h2-11,14,20,32H,12 -13H2,1H3/t14-,20+/m1/s1; XEOTUHPFOHTFEX-VLIAUNLRSA-N |
C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N 5C=CC(=O)C(=C5C1=O)O)C(F)(F)F; C1(=O)C=C N5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4 )C(C(F)(F)F)C; CC(C(F)(F)F)N1CN(N2C=CC(= O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5; C[C H](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC( =O)C(=C5C1=O)O)C(F)(F)F; C[C@H](C(F)(F)F )N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4cccc c4CSc5c3cccc5 |
1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione; RO-7 |
| 39076 | R08 | 2 | C24 H20 Cl N5 O2 | InChI=1S/C24H20ClN5O2/c1- 29-22(8-9-27-29)24(32)30- 13-16-6-7-17(25)10-19(16) 20(14-30)23(31)28-21-12-2 6-11-15-4-2-3-5-18(15)21/ h2-12,20H,13-14H2,1H3,(H, 28,31)/t20-/m1/s1; LZTSPUJFXOCHAI-HXUWFJFHSA-N |
Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4 cncc5c4cccc5)Cl; Cn1c(ccn1)C(=O)N2Cc3ccc (cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C n1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34 )c5cc(Cl)ccc5C2; O=C(N1Cc2ccc(Cl)cc2C(C1 )C(=O)Nc1cncc2ccccc21)c1ccnn1C; Cn1nccc1 C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc (Cl)ccc5C2 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39077 | R09 CHEMBL237571 ZINC000028823774 |
4 | C28 H25 N3 O3 S | InChI=1S/C28H25N3O3S/c1-1 8-15-24(35(4,32)33)9-10-2 5(18)28-30-26(19-11-13-29 -14-12-19)27(31(28)2)22-6 -5-21-17-23(34-3)8-7-20(2 1)16-22/h5-17H,1-4H3; ZDSNJSQTPLXCSG-UHFFFAOYSA-N |
COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5 ccc(cc5C)[S](C)(=O)=O; Cc1cc(ccc1c2nc(c( n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O )C; O=S(=O)(c5cc(c(c3nc(c(c2cc1ccc(OC)cc 1cc2)n3C)c4ccncc4)cc5)C)C |
4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine |
| 39078 | R0A | 1 | C19 H19 F N4 O3 | InChI=1S/C19H19FN4O3/c20- 11-2-3-13-14(6-11)23-17-1 6(13)18(22-10-21-17)24-8- 12(7-15(25)26)27-19(9-24) 4-1-5-19/h2-3,6,10,12H,1, 4-5,7-9H2,(H,25,26)(H,21, 22,23)/t12-/m0/s1; HVBAXYAKMOCXCC-LBPRGKRZSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)C CC5)CC(=O)O; OC(=O)C[CH]1CN(CC2(CCC2)O1) c3ncnc4[nH]c5cc(F)ccc5c34; Fc1ccc2c3c([N H]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O; c1 cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C 4)CCC5)CC(=O)O; OC(=O)C[C@H]1CN(CC2(CCC2 )O1)c3ncnc4[nH]c5cc(F)ccc5c34 |
[(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid |
| 39079 | R0B | 1 | C12 H19 N O5 S | InChI=1S/C12H19NO5S/c1-3- 4-5-7-9(12(17)18)13-10(19 -7)8(6(2)14)11(15)16/h6,8 ,10,13-14H,3-5H2,1-2H3,(H ,15,16)(H,17,18)/t6-,8-,1 0-/m1/s1; XZQPLQFTHPIJQP-GTNGPMTGSA-N |
CCCCC1=C(NC(S1)C(C(C)O)C(=O)O)C(=O)O; CC CCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)= O)C(O)=O; CCCCC1=C(N[C@H](S1)[C@@H]([C@@ H](C)O)C(=O)O)C(=O)O; CCCCC1=C(N[CH](S1) [CH]([CH](C)O)C(O)=O)C(O)=O |
(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid; hydrolyzed faropenem (ring-open form) |
| 39080 | R0C CHEMBL4437106 |
1 | C19 H21 N7 O2 S | InChI=1S/C19H21N7O2S/c1-2 8-16(13-6-3-2-4-7-13)17(2 7)22-19-25-24-18(29-19)21 -14-9-11-26(12-14)15-8-5- 10-20-23-15/h2-8,10,14,16 H,9,11-12H2,1H3,(H,21,24) (H,22,25,27)/t14-,16+/m1/ s1; KLQLQDLJJUAEGT-ZBFHGGJFSA-N |
CO[C@@H](c1ccccc1)C(=O)Nc2nnc(s2)N[C@@H] 3CCN(C3)c4cccnn4; COC(c1ccccc1)C(=O)Nc2n nc(s2)NC3CCN(C3)c4cccnn4; CO[CH](C(=O)Nc 1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4; CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccn n3)nn1)c4ccccc4 |
(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
| 39081 | R0D | 4 | C21 H19 Cl N2 O3 | InChI=1S/C21H19ClN2O3/c22 -14-5-6-16-15(11-14)21(13 -23-16)7-9-24(10-8-21)20( 25)19-12-26-17-3-1-2-4-18 (17)27-19/h1-6,11,13,19H, 7-10,12H2/t19-/m1/s1; FORRKPPZDDUANL-LJQANCHMSA-N |
c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C =Nc5c4cc(cc5)Cl; Clc1ccc2N=CC3(CCN(CC3)C (=O)[CH]4COc5ccccc5O4)c2c1; Clc1ccc2N=CC 3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1; c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c 4cc(cc5)Cl; C3CC2(c1cc(Cl)ccc1N=C2)CCN3C (C5COc4ccccc4O5)=O |
(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone |
| 39082 | R0E | 0 | C14 H22 N2 O3 | InChI=1S/C14H22N2O3/c1-9( 2)7-11-4-3-10-5-6-15-13(1 0)14(19)16(11)8-12(17)18/ h3-4,9-11,13,15H,5-8H2,1- 2H3,(H,17,18)/t10-,11-,13 -/m0/s1; NOUQCZCUPJZTJH-GVXVVHGQSA-N |
CC(C)CC1C=CC2CCNC2C(=O)N1CC(=O)O; CC(C)C [CH]1C=C[CH]2CCN[CH]2C(=O)N1CC(O)=O; CC( C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(O )=O; CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(= O)N1CC(=O)O |
ProM-17; 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoic acid |
| 39083 | R0F | 2 | C22 H21 Cl N4 O2 | InChI=1S/C22H21ClN4O2/c1- 24-21(28)13-27-11-15-6-7- 16(23)8-18(15)19(12-27)22 (29)26-20-10-25-9-14-4-2- 3-5-17(14)20/h2-10,19H,11 -13H2,1H3,(H,24,28)(H,26, 29)/t19-/m1/s1; BNHZFFZRNBJNJB-LJQANCHMSA-N |
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c 4cc(Cl)ccc4C1; CNC(=O)CN1Cc2ccc(cc2C(C1) C(=O)Nc3cncc4c3cccc4)Cl; CNC(=O)CN1C[CH] (C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1; CN C(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc 4c3cccc4)Cl; CNC(=O)CN1Cc2ccc(Cl)cc2C(C1 )C(=O)Nc1cncc2ccccc21 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39084 | R0G | 4 | C21 H23 N3 O | InChI=1S/C21H23N3O/c22-13 -15-7-9-18(10-8-15)25-21- 19-6-2-1-4-16(19)12-20(21 )24-11-3-5-17(23)14-24/h1 -2,4,6-10,17,20-21H,3,5,1 1-12,14,23H2/t17-,20-,21- /m1/s1; IVKKIBLLVHIRDV-DUXKGJEZSA-N |
c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4 )C#N; c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4C CCC(C4)N; c1ccc2c(c1)C[C@H]([C@@H]2Oc3cc c(cc3)C#N)N4CCC[C@H](C4)N; N[CH]1CCCN(C1 )[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N; N[C@ @H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc (cc4)C#N |
4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile |
| 39085 | R0H | 1 | C17 H17 F N4 O3 | InChI=1S/C17H17FN4O3/c1-2 5-16(24)17(8-23)4-5-22(7- 17)15-13-11-3-2-10(18)6-1 2(11)21-14(13)19-9-20-15/ h2-3,6,9,23H,4-5,7-8H2,1H 3,(H,19,20,21)/t17-/m1/s1; OVLJZTWXOSQLFV-QGZVFWFLSA-N |
COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F )ccc4c23; COC(=O)[C@@]1(CCN(C1)c2c3c4ccc (cc4[nH]c3ncn2)F)CO; O=C(OC)C1(CCN(C1)c1 ncnc2[NH]c3cc(F)ccc3c12)CO; COC(=O)[C]1( CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23; COC (=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F) CO |
methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate |
| 39086 | R0I | 2 | C24 H26 N7 Pt | InChI=1S/C14H12N2.C7H9N5. C2H2.CH3.Pt/c1-9-3-5-11-7 -8-12-6-4-10(2)16-14(12)1 3(11)15-9;1-11-4-7(12(2)5 -11)6-3-8-10-9-6;1-2;;/h3 -8H,1-2H3;3-4H,1-2H3,(H,8 ,9,10);1-2H;1H3;/q-2;+1;; ;+4; DGCRSFURYLTMIA-UHFFFAOYSA-N |
Cn1c(c[n+](C)c1[Pt++]2(C)N3C(=CC=C4C=CC5 =CC=C(C)N2C5=C34)C)c6[nH]nnc6.C=C; CC1=C C=C2C=CC3=CC=C(N4C3=C2N1[Pt+2]45(C=C5)(C )c6n(c(c[n+]6C)c7cnn[nH]7)C)C |
1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene] |
| 39087 | R0J CHEMBL4641189 |
1 | C20 H18 Cl F3 N6 O | InChI=1S/C20H18ClF3N6O/c2 1-16-5-4-14-18(26-16)27-1 7(28(14)9-1-7-20(22,23)24 )11-29-15-10-25-8-6-13(15 )30(19(29)31)12-2-3-12/h4 -6,8,10,12H,1-3,7,9,11H2; LFTDMBPFJHQLEH-UHFFFAOYSA-N |
FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24 )nc5nc(Cl)ccc15; C(N3C(N(C1CC1)c2c3cncc2 )=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5; c1 cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)C CCC(F)(F)F)Cl |
3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one |
| 39088 | R0K | 0 | C11 H18 N2 O7 | InChI=1S/C11H18N2O7/c12-6 (10(17)18)4-5-8(14)13-7(1 1(19)20)2-1-3-9(15)16/h6- 7H,1-5,12H2,(H,13,14)(H,1 5,16)(H,17,18)(H,19,20)/t 6-,7-/m0/s1; BNHWWOOHGADOAL-BQBZGAKWSA-N |
N[CH](CCC(=O)N[CH](CCCC(O)=O)C(O)=O)C(O) =O; N[C@@H](CCC(=O)N[C@@H](CCCC(O)=O)C(O )=O)C(O)=O; C(CC(C(=O)O)NC(=O)CCC(C(=O)O )N)CC(=O)O; C(C[C@@H](C(=O)O)NC(=O)CC[C@ @H](C(=O)O)N)CC(=O)O |
(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanedioic acid |
| 39089 | R0L | 2 | C15 H13 F N4 O3 | InChI=1S/C15H13FN4O3/c16- 8-1-2-9-10(5-8)19-13-12(9 )14(18-7-17-13)20-3-4-23- 11(6-20)15(21)22/h1-2,5,7 ,11H,3-4,6H2,(H,21,22)(H, 17,18,19)/t11-/m1/s1; LNMHSQWGJNVQMD-LLVKDONJSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4 )C(=O)O; O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc (F)ccc3c12; OC(=O)[C@H]1CN(CCO1)c2ncnc3[ nH]c4cc(F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c (ncn3)N4CCOC(C4)C(=O)O; OC(=O)[CH]1CN(CC O1)c2ncnc3[nH]c4cc(F)ccc4c23 |
(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid |
| 39090 | R0M ZINC000002018107 |
0 | C7 H10 O2 | InChI=1S/C7H10O2/c1-2-3-4 -5-6-7(8)9/h3-6H,2H2,1H3, (H,8,9)/b4-3+,6-5+; GYTGOLDQGRPDNF-VNKDHWASSA-N |
CCC=CC=CC(=O)O; CC/C=C/C=C/C(O)=O; CC/C= C/C=C/C(=O)O; CCC=CC=CC(O)=O; [C@H](\C=C \CC)=[C@H]C(=O)O |
(2E,4E)-hepta-2,4-dienoic acid |
| 39091 | R0N CHEMBL4282338 DB12974 ZINC000095616570 |
1 | C18 H21 F3 N4 O3 S | InChI=1S/C18H21F3N4O3S/c1 -10(26)11(2)28-16-15(18(1 9,20)21)9-23-17(25-16)24- 12-3-5-13(6-4-12)29(22,27 )14-7-8-14/h3-6,9-11,14,2 2,26H,7-8H2,1-2H3,(H,23,2 4,25)/t10-,11-,29+/m1/s1; UELYDGOOJPRWGF-SRQXXRKNSA-N |
c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C (O)C)C)C(F)(F)F; CC(C(C)Oc1c(cnc(n1)Nc2c cc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O; C[CH]( O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3C C3)ncc1C(F)(F)F; C[C@H]([C@@H](C)Oc1c(cn c(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F) O; C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[ S@](=N)(=O)C3CC3)ncc1C(F)(F)F |
Roniciclib; BAY 1000394 |
| 39092 | R0O | 1 | C32 H32 F3 N9 O | InChI=1S/C32H32F3N9O/c1-2 0-6-7-21(15-27(20)39-29-2 5-18-37-43(3)30(25)41-28( 40-29)22-5-4-10-36-17-22) 31(45)38-24-9-8-23(26(16- 24)32(33,34)35)19-44-13-1 1-42(2)12-14-44/h4-10,15- 18H,11-14,19H2,1-3H3,(H,3 8,45)(H,39,40,41); ILZAZQWZEHBYCH-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C( =O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C; CN 1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc 5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F |
4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
| 39093 | R0P CHEMBL4639912 |
1 | C21 H23 N5 O3 S | InChI=1S/C21H23N5O3S/c1-3 0(28,29)10-2-9-24-17(11-1 5-12-22-7-5-18(15)24)14-2 5-20-13-23-8-6-19(20)26(2 1(25)27)16-3-4-16/h5-8,11 -13,16H,2-4,9-10,14H2,1H3; HPUMCVZMWTYLTM-UHFFFAOYSA-N |
C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccn cc24)cc5cnccc15; CS(=O)(=O)CCCn1c2ccncc2 cc1CN3c4cnccc4N(C3=O)C5CC5; C(N3C(N(C1CC 1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)= O |
1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one |
| 39094 | R0Q | 1 | C22 H20 Cl N3 O4 | InChI=1S/C22H20ClN3O4/c1- 29-21(28)25-13-22(8-9-30- 19-7-6-15(23)10-17(19)22) 20(27)26-18-12-24-11-14-4 -2-3-5-16(14)18/h2-7,10-1 2H,8-9,13H2,1H3,(H,25,28) (H,26,27)/t22-/m0/s1; XCYDEVNRWFWHLA-QFIPXVFZSA-N |
COC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cnc c4c3cccc4; COC(=O)NC[C]1(CCOc2ccc(Cl)cc1 2)C(=O)Nc3cncc4ccccc34; COC(=O)NC[C@]1(C COc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4; CO C(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cn cc4ccccc34; O=C(OC)NCC1(CCOc2ccc(Cl)cc21 )C(=O)Nc1cncc2ccccc21 |
methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate |
| 39095 | R0R | 1 | C17 H14 F2 N4 O3 | InChI=1S/C17H14F2N4O3/c18 -9-1-2-10-11(3-9)22-13-12 (10)14(21-8-20-13)23-4-16 (6-26-7-16)17(19,5-23)15( 24)25/h1-3,8H,4-7H2,(H,24 ,25)(H,20,21,22)/t17-/m1/ s1; SKYVYAVECIKOMJ-QGZVFWFLSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C( C4)(C(=O)O)F; OC(=O)[C]1(F)CN(CC12COC2)c 3ncnc4[nH]c5cc(F)ccc5c34; OC(=O)[C@]1(F) CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34; O =C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F) ccc3c12; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[ C@](C5(C4)COC5)(C(=O)O)F |
(8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid |
| 39096 | R0S CHEMBL4645289 |
1 | C27 H24 Cl N5 O3 | InChI=1S/C27H24ClN5O3/c1- 35-25-8-6-20(15-26(25)36- 2)33-23-9-11-30-16-24(23) 32(27(33)34)17-21-14-18-1 3-19(28)5-7-22(18)31(21)1 2-4-3-10-29/h5-9,11,13-16 H,3-4,12,17H2,1-2H3; BVLCQPKSGBJPGE-UHFFFAOYSA-N |
COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC #N)c3cnccc34)=O)c5)OC; COc1ccc(cc1OC)N2C (=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25 ; COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5c c(ccc5n4CCCC#N)Cl |
4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile |
| 39097 | R0T | 1 | C30 H24 F3 N9 O | InChI=1S/C30H24F3N9O/c1-1 7-6-7-19(29(43)37-22-10-2 1(30(31,32)33)11-23(12-22 )42-15-18(2)35-16-42)9-25 (17)38-27-24-14-36-41(3)2 8(24)40-26(39-27)20-5-4-8 -34-13-20/h4-16H,1-3H3,(H ,37,43)(H,38,39,40); PURQMMYVBMISCI-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C( =O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F; Cn1n cc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F )F)n5cnc(C)c5)nc(nc12)c6cccnc6 |
4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
| 39098 | R0U CHEMBL242740 ZINC000000899915 |
1 | C16 H12 O6 | InChI=1S/C16H12O6/c1-21-1 6-11(18)6-12-13(15(16)20) 14(19)10(7-22-12)8-2-4-9( 17)5-3-8/h2-7,17-18,20H,1 H3; OBBCRPUNCUPUOS-UHFFFAOYSA-N |
COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3; COc1c(cc2c(c1O)C(=O)C(=CO2)c3ccc(cc3)O)O |
3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one; tectorigenin |
| 39099 | R0W | 1 | C17 H14 F2 N4 O3 | InChI=1S/C17H14F2N4O3/c18 -9-1-2-10-11(3-9)22-13-12 (10)14(21-8-20-13)23-4-16 (6-26-7-16)17(19,5-23)15( 24)25/h1-3,8H,4-7H2,(H,24 ,25)(H,20,21,22)/t17-/m0/ s1; SKYVYAVECIKOMJ-KRWDZBQOSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C( C4)(C(=O)O)F; OC(=O)[C]1(F)CN(CC12COC2)c 3ncnc4[nH]c5cc(F)ccc5c34; c1cc2c(cc1F)[n H]c3c2c(ncn3)N4C[C@@](C5(C4)COC5)(C(=O)O )F; O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3 cc(F)ccc3c12; OC(=O)[C@@]1(F)CN(CC12COC2 )c3ncnc4[nH]c5cc(F)ccc5c34 |
(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid |
| 39100 | R0X | 1 | C27 H25 N7 O3 | InChI=1S/C27H25N7O3/c1-16 -7-8-17(27(35)30-19-11-20 (36-3)13-21(12-19)37-4)10 -23(16)31-25-22-15-29-34( 2)26(22)33-24(32-25)18-6- 5-9-28-14-18/h5-15H,1-4H3 ,(H,30,35)(H,31,32,33); QUSRKKAMVTXFME-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C( =O)Nc5cc(cc(c5)OC)OC; COc1cc(NC(=O)c2ccc (C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(O C)c1 |
~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
| 39101 | R0Y | 1 | C29 H32 N6 O5 | InChI=1S/C29H32N6O5/c1-37 -22-12-19-15-33-35(26(17- 5-6-17)21(19)13-23(22)38- 2)25(36)8-7-18-9-16(11-24 (39-3)27(18)40-4)10-20-14 -32-29(31)34-28(20)30/h7- 9,11-15,17,26H,5-6,10H2,1 -4H3,(H4,30,31,32,34)/b8- 7+/t26-/m0/s1; WEOHMFQXNAIIAE-GJTXFRBNSA-N |
COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N 2)OC)OC)C4CC4)Cc5cnc(nc5N)N; COc1cc2C=NN ([C@@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5 cnc(N)nc5N)cc(OC)c4OC; c1(nc(N)ncc1Cc2cc (c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)c c(c(c4)OC)OC)C5CC5)N; COc1cc2C=NN([CH](C 3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N) cc(OC)c4OC; COc1cc(cc(c1OC)/C=C/C(=O)N2[ C@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(n c5N)N |
(2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one |
| 39102 | R0Z CHEMBL396298 DB04881 ZINC000003915436 |
8 | C34 H33 N3 O5 | InChI=1S/C34H33N3O5/c1-40 -28-9-5-7-26-32(28)36-31- 25(33(26)38)6-4-8-27(31)3 4(39)35-24-12-10-21(11-13 -24)14-16-37-17-15-22-18- 29(41-2)30(42-3)19-23(22) 20-37/h4-13,18-19H,14-17, 20H2,1-3H3,(H,35,39)(H,36 ,38); OSFCMRGOZNQUSW-UHFFFAOYSA-N |
COc1cccc2c1Nc3c(cccc3C(=O)Nc4ccc(cc4)CCN 5CCc6cc(c(cc6C5)OC)OC)C2=O; COc1cccc2C(= O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC) cc6C5)cc4)c3Nc12 |
elacridar; ~{N}-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxidanylidene-10~{H}-acridine-4-carboxamide |
| 39103 | R10 CHEMBL1235582 ZINC000012502993 |
9 | C5 H11 O9 P | InChI=1S/C5H11O9P/c6-2(1- 14-15(11,12)13)3(7)4(8)5( 9)10/h2-4,6-8H,1H2,(H,9,1 0)(H2,11,12,13)/t2-,3-,4- /m1/s1; HNECGPFIYSOYHF-BXXZVTAOSA-N |
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C (O)=O; O=P(O)(O)OCC(O)C(O)C(O)C(=O)O; O[ CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(O)=O; C([C@H]([C@H]([C@H](C(=O)O)O)O)O)OP(=O)( O)O; C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)O |
5-O-phosphono-D-ribonic acid |
| 39104 | R11 DB02354 ZINC000000591050 |
3 | C25 H25 N7 | InChI=1S/C25H25N7/c1-16-2 9-20-5-3-4-6-23(20)32(16) 15-17-7-12-22-21(13-17)30 -24(31(22)2)14-28-19-10-8 -18(9-11-19)25(26)27/h3-1 3,28H,14-15H2,1-2H3,(H3,2 6,27); IRKPNOLLMNHSOU-UHFFFAOYSA-N |
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5 ccccc45)ccc13; [H]/N=C(/c1ccc(cc1)NCc2nc 3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)\N; [N@H]= C(N)c1ccc(cc1)NCc3nc2cc(ccc2n3C)Cn4c5ccc cc5nc4C; [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3 n2C)Cn4c(nc5c4cccc5)C)N |
4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE |
| 39105 | R12 DB08455 |
1 | C20 H24 O3 | InChI=1S/C20H24O3/c1-13(7 -6-8-14(2)11-20(22)23)9-1 0-18-15(3)12-19(21)17(5)1 6(18)4/h6-12,21H,1-5H3,(H ,22,23)/b8-6+,10-9+,13-7+ ,14-11+; CAAFTBWHFUPDGX-OFCLTBKTSA-N |
Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C )/C)C)C)O; CC(=C/C=C/C(C)=C/C(O)=O)\C=C\ c1c(C)cc(O)c(C)c1C; O=C(O)\C=C(\C=C\C=C( \C=C\c1c(cc(O)c(c1C)C)C)C)C; Cc1cc(c(c(c 1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O; CC(=CC= CC(C)=CC(O)=O)C=Cc1c(C)cc(O)c(C)c1C |
(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid |
| 39106 | R13 CHEMBL160376 ZINC000027719619 |
1 | C23 H30 O2 | InChI=1S/C23H30O2/c1-16(1 4-21(24)25)8-7-9-17(2)18- 10-11-19-20(15-18)23(5,6) 13-12-22(19,3)4/h7-11,14- 15H,12-13H2,1-6H3,(H,24,2 5)/b8-7+,16-14+,17-9+; HGGVUZHIUHCATB-OOUGZNGESA-N |
O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C )C)(C)C)C)C; CC(C=CC=C(C)c1ccc2c(c1)C(C) (C)CCC2(C)C)=CC(O)=O; CC(/C=C/C=C(C)/c1c cc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O; CC(=C C(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C )C; C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c 1)C(CCC2(C)C)(C)C |
3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID |
| 39107 | R14 ZINC000098209341 |
0 | C43 H47 N11 O2 | InChI=1S/C43H47N11O2/c1-5 -51(6-2)21-19-42(55)44-34 -13-9-11-30(24-34)40-28-5 3(49-47-40)36-17-15-32-23 -33-16-18-37(27-39(33)46- 38(32)26-36)54-29-41(48-5 0-54)31-12-10-14-35(25-31 )45-43(56)20-22-52(7-3)8- 4/h9-18,23-29H,5-8,19-22H 2,1-4H3,(H,44,55)(H,45,56 ); HZKPUBMHIBOFRM-UHFFFAOYSA-N |
O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3 )n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6c c7)CCN(CC)CC; CCN(CC)CCC(=O)Nc1cccc(c1)c 2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c 7cccc(c7)NC(=O)CCN(CC)CC; CCN(CC)CCC(=O) Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c 3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7 |
N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]; triazole-acridine conjugate |
| 39108 | R15 CHEMBL457189 ZINC000038558761 |
4 | C21 H26 Cl2 N4 O6 S2 | InChI=1S/C21H26Cl2N4O6S2/ c22-16-8-6-10-18(14-16)34 (30,31)26-20(28)24-12-4-2 -1-3-5-13-25-21(29)27-35( 32,33)19-11-7-9-17(23)15- 19/h6-11,14-15H,1-5,12-13 H2,(H2,24,26,28)(H2,25,27 ,29); WYYQITAYQRQOJA-UHFFFAOYSA-N |
O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O )NS(=O)(=O)c2cccc(Cl)c2; Clc1cccc(c1)[S] (=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O) c2cccc(Cl)c2; c1cc(cc(c1)Cl)S(=O)(=O)NC( =O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl |
N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide) |
| 39109 | R16 CHEMBL134994 ZINC000038141452 |
0 | C16 H34 | InChI=1S/C16H34/c1-3-5-7- 9-11-13-15-16-14-12-10-8- 6-4-2/h3-16H2,1-2H3; DCAYPVUWAIABOU-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC | HEXADECANE |
| 39110 | R17 CHEMBL65553 DB03771 ZINC000002047553 |
3 | C22 H22 Br N O2 | InChI=1S/C22H22BrNO2/c1-3 -12-24(2)13-4-5-14-25-19- 10-11-20-21(16-26-22(20)1 5-19)17-6-8-18(23)9-7-17/ h3-11,15-16H,1,12-14H2,2H 3/b5-4+; KCNKJCHARANTIP-SNAWJCMRSA-N |
C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc (cc3)Br; Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C )C)cc2oc1)cc3; CN(CC=C)CC=CCOc1ccc2c(c1) occ2c3ccc(cc3)Br; CN(CC=C)C\C=C\COc1ccc2 c(occ2c3ccc(Br)cc3)c1; CN(CC=C)CC=CCOc1c cc2c(occ2c3ccc(Br)cc3)c1 |
ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE |
| 39111 | R18 CHEMBL166444 DB02998 ZINC000003814420 |
6 | C19 H24 O2 | InChI=1S/C19H24O2/c1-18-9 -7-15-14-6-4-13(20)11-12( 14)3-5-16(15)17(18)8-10-1 9(18,2)21/h7,9,11,16-17,2 1H,3-6,8,10H2,1-2H3/t16-, 17+,18+,19+/m1/s1; CCCIJQPRIXGQOE-XWSJACJDSA-N |
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4= C3C=C[C@]12C; O=C4C=C3C(=C2C=CC1(C(CCC1( O)C)C2CC3)C)CC4; C[C]1(O)CC[CH]2[CH]3CCC 4=CC(=O)CCC4=C3C=C[C]12C; CC1(CCC2C1(C=C C3=C4CCC(=O)C=C4CCC23)C)O; C[C@@]1(CC[C@ @H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23 )C)O |
(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE; METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE; R1881 |
| 39112 | R19 CHEMBL445353 DB02339 ZINC000012501928 |
3 | C24 H28 Br N O2 | InChI=1S/C24H28BrNO2/c1-3 -14-26(2)15-6-4-5-7-16-27 -21-12-13-22-23(18-28-24( 22)17-21)19-8-10-20(25)11 -9-19/h3,8-13,17-18H,1,4- 7,14-16H2,2H3; JYNZIOFUHBJABQ-UHFFFAOYSA-N |
Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1) cc3; C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc( cc3)Br)CC=C; CN(CCCCCCOc1ccc2c(occ2c3ccc (Br)cc3)c1)CC=C; CN(CCCCCCOc1ccc2c(c1)oc c2c3ccc(cc3)Br)CC=C |
ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN |
| 39113 | R1A ZINC000058633036 |
0 | C12 H21 N2 O3 S2 | InChI=1S/C12H20N2O3S2/c1- 11(2)5-8(12(3,4)14(11)17) 6-18-19-7-9(13)10(15)16/h 5,9H,6-7,13H2,1-4H3/p+1/t 9-/m0/s1; VNNWVOADERIRQA-VIFPVBQESA-O |
CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1 =O; CC1(C=C(C([N+]1=O)(C)C)CSSCC(C(=O)O) N)C; CC1(C=C(C([N+]1=O)(C)C)CSSC[C@@H](C (=O)O)N)C; CC1(C)C=C(CSSC[C@H](N)C(O)=O) C(C)(C)[N+]1=O; O=C(O)C(N)CSSCC1=CC([N+] (=O)C1(C)C)(C)C |
3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE; S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE |
| 39114 | R1B ZINC000065748364 |
0 | C11 H20 N O3 S2 | InChI=1S/C11H21NO3S2/c1-8 -9(7-16-17(6,14)15)11(4,5 )12(13)10(8,2)3/h13H,7H2, 1-6H3; MMNQHAFLTLSLNX-UHFFFAOYSA-N |
CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C; CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C ; ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C |
S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| 39115 | R1C | 0 | C38 H26 N6 Rh | InChI=1S/C18H10N2.2C10H8N 2.Rh/c19-17-15-8-4-3-7-13 (15)14-10-9-11-5-1-2-6-12 (11)16(14)18(17)20;2*1-3- 7-11-9(5-1)10-6-2-4-8-12- 10;/h1-10H;2*1-8H;/q-2;;; +6; UKDZOHAQCIISRY-UHFFFAOYSA-N |
c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c2 3)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc% 10c%11cccc[n+]7%11; N1=C8C(=N[Rh]173([n+ ]4c(c2cccc[n+]23)cccc4)[n+]5ccccc5c6cccc [n+]67)c%10c%11c(ccc%10c9ccccc89)cccc%11 ; c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3c ccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1cccc c1-c1[n+]6cccc1 |
bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+); DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine |
| 39116 | R1D CHEMBL5400197 |
2 | C21 H18 F3 N3 O5 | InChI=1S/C21H18F3N3O5/c1- 32-15-10-11(6-7-14(15)28) 8-9-25-19(30)16-17(29)20( 31)27-18(26-16)12-4-2-3-5 -13(12)21(22,23)24/h2-7,1 0,28-29H,8-9H2,1H3,(H,25, 30)(H,26,27,31); ZKWBUWGFQUVQAP-UHFFFAOYSA-N |
COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F) F)NC(C=3O)=O)=O)O; COc1cc(ccc1O)CCNC(=O) C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O; COc 1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C (F)(F)F)ccc1O |
5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide |
| 39117 | R1E ZINC000238723630 |
1 | C5 H8 F2 O2 | InChI=1S/C5H8F2O2/c6-5(7) 1-3(8)4(9)2-5/h3-4,8-9H,1 -2H2/t3-,4-/m0/s1; RQJNPJXCMOLSSC-IMJSIDKUSA-N |
C1C(C(CC1(F)F)O)O; C1[C@@H]([C@H](CC1(F) F)O)O; O[CH]1CC(F)(F)C[CH]1O; O[C@H]1CC( F)(F)C[C@@H]1O |
trans-4,4-difluorocyclopentane-1,2-diol; (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol |
| 39118 | R1F DB08456 |
1 | C16 H22 N O3 S2 | InChI=1S/C16H23NO3S2/c1-1 5(2)13(11-21-22(5,19)20)1 4(16(3,4)17(15)18)12-9-7- 6-8-10-12/h6-10,18H,11H2, 1-5H3; ZXJJZPNUOZSZBU-UHFFFAOYSA-N |
CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c 2ccccc2; CC1(C(=C(C(N1[O])(C)C)c2ccccc2) CSS(=O)(=O)C)C; ON1C(C(=C(CSS(=O)(=O)C)C 1(C)C)c2ccccc2)(C)C |
S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| 39119 | R1G ZINC000618017142 |
2 | C14 H17 F3 N2 O3 S | InChI=1S/C14H17F3N2O3S/c1 -2-23(20,21)19-9-7-18(8-1 0-19)11-12-3-5-13(6-4-12) 22-14(15,16)17/h2-6H,1,7- 11H2; GHSHTESCNBFZCN-UHFFFAOYSA-N |
C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(cc2)OC(F)(F )F; C(c1ccc(OC(F)(F)F)cc1)N2CCN(CC2)S([C @H]=C)(=O)=O; FC(F)(F)Oc1ccc(CN2CCN(CC2) [S](=O)(=O)C=C)cc1 |
1-(ethenylsulfonyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazine |
| 39120 | R1H CHEMBL348475 DB06240 ZINC000004214704 |
8 | C38 H38 N4 O6 | InChI=1S/C38H38N4O6/c1-45 -33-18-25-14-16-42(23-28( 25)19-34(33)46-2)15-13-24 -9-11-29(12-10-24)40-38(4 4)30-20-35(47-3)36(48-4)2 1-32(30)41-37(43)27-17-26 -7-5-6-8-31(26)39-22-27/h 5-12,17-22H,13-16,23H2,1- 4H3,(H,40,44)(H,41,43); LGGHDPFKSSRQNS-UHFFFAOYSA-N |
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc 4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC; COc1 cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc (c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC |
tariquidar; ~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide |
| 39121 | R1I | 1 | C22 H22 Cl N3 O2 | InChI=1S/C22H22ClN3O2/c1- 28-9-8-26-13-16-6-7-17(23 )10-19(16)20(14-26)22(27) 25-21-12-24-11-15-4-2-3-5 -18(15)21/h2-7,10-12,20H, 8-9,13-14H2,1H3,(H,25,27) /t20-/m1/s1; BDYIWAGQQMTVBW-HXUWFJFHSA-N |
COCCN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c 3cccc4)Cl; COCCN1C[CH](C(=O)Nc2cncc3cccc c23)c4cc(Cl)ccc4C1; COCCN1C[C@@H](C(=O)N c2cncc3ccccc23)c4cc(Cl)ccc4C1; COCCN1Cc2 ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl; Clc 1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CCO C |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39122 | R1J ZINC000618020225 |
2 | C18 H20 F4 N2 O4 S | InChI=1S/C18H20F4N2O4S/c1 -3-9-27-13-15-12-24(29(25 ,26)4-2)8-7-23(15)11-14-5 -6-17(16(19)10-14)28-18(2 0,21)22/h1,4-6,10,15H,2,7 -9,11-13H2/t15-/m1/s1; NQCGTCQEDROBSF-OAHLLOKOSA-N |
c1(F)c(ccc(c1)CN2CCN(CC2COCC#C)S(/C=C)(= O)=O)OC(F)(F)F; Fc1cc(CN2CCN(C[CH]2COCC# C)[S](=O)(=O)C=C)ccc1OC(F)(F)F; Fc1cc(CN 2CCN(C[C@@H]2COCC#C)[S](=O)(=O)C=C)ccc1O C(F)(F)F; C=CS(=O)(=O)N1CCN([C@H](C1)COC C#C)Cc2ccc(c(c2)F)OC(F)(F)F; C=CS(=O)(=O )N1CCN(C(C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F )F |
(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine |
| 39123 | R1L CHEMBL3702854 DB17709 ZINC000207730864 |
3 | C36 H40 F N9 O3 | InChI=1S/C36H40FN9O3/c1-3 6(2,45-15-13-43(14-16-45) 26-21-48-22-26)18-24(19-3 8)35(47)44-12-6-7-25(20-4 4)46-34-31(33(39)40-23-41 -34)32(42-46)29-11-10-28( 17-30(29)37)49-27-8-4-3-5 -9-27/h3-5,8-11,17-18,23, 25-26H,6-7,12-16,20-22H2, 1-2H3,(H2,39,40,41)/b24-1 8+/t25-/m1/s1; LCFFREMLXLZNHE-GBOLQPHISA-N |
CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc( c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN( CC6)C7COC7; c2(cc(Oc1ccccc1)ccc2c3c7c(n( n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN( CC5)C6COC6)=O)ncnc7N)F; CC(C)(C=C(C#N)C( =O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5cc ccc5)c(ncn3)N)N6CCN(CC6)C7COC7; CC(C)(/C =C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c 4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C 7COC7; CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n 2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6 CCN(CC6)C7COC7 |
(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile; Rilzabrutinib |
| 39124 | R1M ZINC000618020273 |
2 | C14 H16 F4 N2 O3 S | InChI=1S/C14H16F4N2O3S/c1 -2-24(21,22)20-7-5-19(6-8 -20)10-11-3-4-13(12(15)9- 11)23-14(16,17)18/h2-4,9H ,1,5-8,10H2; WHVCBNZSLXXMMA-UHFFFAOYSA-N |
Fc1cc(CN2CCN(CC2)[S](=O)(=O)C=C)ccc1OC(F )(F)F; C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(c(c2 )F)OC(F)(F)F; C1N(CCN(C1)S(/C=C)(=O)=O)C c2ccc(c(c2)F)OC(F)(F)F |
1-(ethenylsulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine |
| 39125 | R1N | 1 | C19 H25 Cl N2 Rh | InChI=1S/C10H15.C9H10N2.C lH.Rh/c1-6-7(2)9(4)10(5)8 (6)3;1-10-7-11(2)9-6-4-3- 5-8(9)10;;/h1-5H3;3-6H,1- 2H3;1H;/q;;;+1/p-1; HHPXLCADKSVWJM-UHFFFAOYSA-M |
CC12C3([Rh]145(C2(C4(C53C)C)C)(C6=[N](c7 ccccc7N6C)C)Cl)C; CC1C(C)C(C)C(C)C1C.Cn2 c([Rh]Cl)[n](C)c3ccccc23 |
2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole |
| 39126 | R1O | 3 | C14 H24 N3 O7 P | InChI=1S/C14H24N3O7P/c1-9 -13(18)11(10(6-16-9)8-24- 25(21,22)23)7-17-12(14(19 )20)4-2-3-5-15/h6,12,17-1 8H,2-5,7-8,15H2,1H3,(H,19 ,20)(H2,21,22,23)/t12-/m1 /s1; GQMAOPRRHWJXFB-GFCCVEGCSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCCCN)C (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC CCN)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[ C@H](CCCCN)C(O)=O)c1O; Oc1c(CNC(CCCCN)C( =O)O)c(cnc1C)COP(=O)(O)O; Cc1ncc(CO[P](O )(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O |
N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine |
| 39127 | R1P CHEMBL603367 DB03101 ZINC000004228268 |
77 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-1-2- 3(7)4(8)5(12-2)13-14(9,10 )11/h2-8H,1H2,(H2,9,10,11 )/t2-,3-,4-,5-/m1/s1; YXJDFQJKERBOBM-TXICZTDVSA-N |
C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O )O)O)O; C(C1C(C(C(O1)OP(=O)(O)O)O)O)O; O C[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H ]1O; OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[C H]1O; O=P(OC1OC(C(O)C1O)CO)(O)O |
1-O-phosphono-alpha-D-ribofuranose; RIBOSE-1-PHOSPHATE; 1-O-phosphono-alpha-D-ribose; 1-O-phosphono-D-ribose; 1-O-phosphono-ribose |
| 39128 | R1Q CHEMBL499458 DB00541 ZINC000085537024 |
4 | C46 H56 N4 O10 | InChI=1S/C46H56N4O10/c1-7 -42(55)22-28-23-45(40(53) 58-5,36-30(14-18-48(24-28 )25-42)29-12-9-10-13-33(2 9)47-36)32-20-31-34(21-35 (32)57-4)50(26-51)38-44(3 1)16-19-49-17-11-15-43(8- 2,37(44)49)39(60-27(3)52) 46(38,56)41(54)59-6/h9-13 ,15,20-21,26,28,37-39,47, 55-56H,7-8,14,16-19,22-25 H2,1-6H3/t28-,37-,38+,39+ ,42-,43+,44+,45-,46-/m0/s 1; OGWKCGZFUXNPDA-CFWMRBGOSA-N |
CC[C@]1(O)C[C@@H]2C[N@](CCc3c([nH]c4cccc c34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O )[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C= CCN9CC[C@]67[C@H]89)C(=O)OC)C1; CC[C@@]1 (C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2) C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H ]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC (=O)C)CC)C=O)C(=O)OC)O; CC[C]1(O)C[CH]2C [N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC) c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C )=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC) C1; CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2) C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C (C7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O |
vincristine |
| 39129 | R1R | 4 | C32 H49 F N7 O5 S2 | InChI=1S/C32H49FN7O5S2/c1 -22(2)29-20-45-32(42)39(2 9)30-28(33)17-34-31(36-30 )35-23(3)25-7-9-27(10-8-2 5)38-13-11-26(12-14-38)37 -47(43,44)16-15-46-21-24( 19-41)18-40(4,5)6/h7-10,1 7,19,22-24,26,29,37H,11-1 6,18,20-21H2,1-6H3,(H,34, 35,36)/q+1/t23-,24?,29+/m 0/s1; LCIIBZXZTLMNNC-QFTSJRPJSA-N |
CC(C)C1COC(=O)N1c2c(cnc(n2)NC(C)c3ccc(cc 3)N4CCC(CC4)NS(=O)(=O)CCSCC(C[N+](C)(C)C )C=O)F; CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H] (C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC (C[N+](C)(C)C)C=O)ncc2F; CC(C)[CH]1COC(= O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S ](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F; C [C@@H](c1ccc(cc1)N2CCC(CC2)NS(=O)(=O)CCS CC(C[N+](C)(C)C)C=O)Nc3ncc(c(n3)N4[C@H]( COC4=O)C(C)C)F |
[2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium |
| 39130 | R1S CHEMBL4592040 ZINC000219975175 |
1 | C15 H9 Cl N2 O2 S3 | InChI=1S/C15H9ClN2O2S3/c1 6-9-5-6-11-13(7-9)22-15(1 7-11)18-23(19,20)14-8-21- 12-4-2-1-3-10(12)14/h1-8H ,(H,17,18); VLGMTYRMKMVUHJ-UHFFFAOYSA-N |
O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3 ; c1ccc2c(c1)c(cs2)S(=O)(=O)Nc3nc4ccc(cc 4s3)Cl; Clc1ccc2nc(N[S](=O)(=O)c3csc4ccc cc34)sc2c1 |
N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide |
| 39131 | R1T ZINC000016052593 |
16 | C15 H23 N3 O8 P2 S | InChI=1S/C15H23N3O8P2S/c1 -8-12(6-11-7-17-10(3)18-1 5(11)16)14(9(2)19)29-13(8 )4-5-25-28(23,24)26-27(20 ,21)22/h7,9,19H,4-6H2,1-3 H3,(H,23,24)(H2,16,17,18) (H2,20,21,22)/t9-/m1/s1; ORVRYSKZCUVOLA-SECBINFHSA-N |
Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O )OP(=O)(O)O; Cc1c(sc(c1Cc2cnc(nc2N)C)[C@ @H](C)O)CCO[P@](=O)(O)OP(=O)(O)O; O=P(O) (O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C) C(O)C; C[CH](O)c1sc(CCO[P](O)(=O)O[P](O) (O)=O)c(C)c1Cc2cnc(C)nc2N; C[C@@H](O)c1s c(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2c nc(C)nc2N |
2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE; 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP |
| 39132 | R1U | 2 | C15 H13 Cl N4 O | InChI=1S/C15H13ClN4O/c1-2 0-15-11(8-18-20)7-17-9-13 (15)19-14(21)6-10-3-2-4-1 2(16)5-10/h2-5,7-9H,6H2,1 H3,(H,19,21); YMBXBLIFBSFTRM-UHFFFAOYSA-N |
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1; Clc 1cccc(c1)CC(=O)Nc1cncc2cnn(C)c12; Cn1ncc 2cncc(NC(=O)Cc3cccc(Cl)c3)c12 |
2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide |
| 39133 | R1V | 1 | C15 H25 N O4 | InChI=1S/C15H25NO4/c1-11( 2)5-4-6-12(3)9-10-16-13(1 5(19)20)7-8-14(17)18/h5,9 ,13,16H,4,6-8,10H2,1-3H3, (H,17,18)(H,19,20)/b12-9+ /t13-/m0/s1; WRAUYKHQSOIVEN-SRXBQZRASA-N |
CC(C)=CCCC(C)=CCN[CH](CCC(O)=O)C(O)=O; C C(C)=CCC/C(C)=C/CN[C@@H](CCC(O)=O)C(O)=O ; CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC( =O)O; CC(=CCCC(=CCNC(CCC(=O)O)C(=O)O)C)C ; CC(=CCC/C(=C/CN[C@@H](CCC(=O)O)C(=O)O) /C)C |
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid |
| 39134 | R1W | 1 | C28 H30 Cl N5 O | InChI=1S/C28H30ClN5O/c1-4 -24(35)31-23-17-20(6-5-18 (23)2)25-26-22(29)11-12-3 0-28(26)32-27(25)19-7-9-2 1(10-8-19)34-15-13-33(3)1 4-16-34/h5-12,17H,4,13-16 H2,1-3H3,(H,30,32)(H,31,3 5); NLGFTGWFBAHOPF-UHFFFAOYSA-N |
CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23 )c4ccc(cc4)N5CCN(C)CC5; CCC(=O)Nc1cc(ccc 1C)c2c3c(ccnc3[nH]c2c4ccc(cc4)N5CCN(CC5) C)Cl |
~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide |
| 39135 | R1X ZINC000016051849 |
7 | C5 H10 O4 | InChI=1S/C5H10O4/c6-1-4-5 (8)3(7)2-9-4/h3-8H,1-2H2/ t3-,4+,5-/m0/s1; KZVAAIRBJJYZOW-LMVFSUKVSA-N |
OC[C@H]1OC[C@H](O)[C@@H]1O; OC[CH]1OC[CH ](O)[CH]1O; C1C(C(C(O1)CO)O)O; C1[C@@H]( [C@@H]([C@H](O1)CO)O)O; OCC1OCC(O)C1O |
1,4-anhydro-D-ribitol; 1-deoxyribose |
| 39136 | R1Y CHEMBL2111108 DB06408 ZINC000003781686 |
3 | C8 H13 N5 O4 | InChI=1S/C8H13N5O4/c9-6(1 0)7-11-2-13(12-7)8-5(16)4 (15)3(1-14)17-8/h2-5,8,14 -16H,1H2,(H3,9,10)/t3-,4- ,5-,8-/m1/s1; NHKZSTHOYNWEEZ-AFCXAGJDSA-N |
[H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C @H](O2)CO)O)O)/N; NC(=N)c1ncn(n1)[C@@H]2 O[C@H](CO)[C@@H](O)[C@H]2O; NC(=N)c1ncn( n1)[CH]2O[CH](CO)[CH](O)[CH]2O; c1nc(nn1 C2C(C(C(O2)CO)O)O)C(=N)N; N=C(N)c1ncn(n1 )C1OC(CO)C(O)C1O |
1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide |
| 39137 | R1Z | 0 | C38 H26 N8 Ru | InChI=1S/C18H10N4.2C10H8N 2.Ru/c1-2-8-14-13(7-1)21- 17-11-5-3-9-19-15(11)16-1 2(18(17)22-14)6-4-10-20-1 6;2*1-3-7-11-9(5-1)10-6-2 -4-8-12-10;/h1-10H;2*1-8H ;; NGWQAIWPRVFOPE-UHFFFAOYSA-N |
n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n 5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%1 1ccccn%11%12; c1ccc2c(c1)nc3c(n2)C4=CC=C [N]5=C4C6=[N]([Ru]578([N]9=C(C=CC=C9)C1= [N]7C=CC=C1)[N]1=CC=CC=C1C1=CC=CC=[N]81) C=CC=C36; [Ru]|1|2|3(|n4ccccc4c5ccccn|15 )(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3c ccc%10c%11nc%12ccccc%12nc9%11 |
Delta-[Ru(bpy)2dppz]2+ |
| 39138 | R20 CHEMBL194853 ZINC000013671886 |
1 | C9 H9 N3 | InChI=1S/C9H9N3/c1-7-3-2- 4-8(5-7)9-6-10-12-11-9/h2 -6H,1H3,(H,10,11,12); XQHCBHNLRWLGQS-UHFFFAOYSA-N |
Cc1cccc(c1)c2c[nH]nn2; n1nncc1c2cc(ccc2) C |
4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE |
| 39139 | R21 CHEMBL606453 ZINC000035950478 |
1 | C16 H17 Cl N2 O4 S | InChI=1S/C16H17ClN2O4S/c1 7-14-9-12(3-6-15(14)20)10 -16(21)19-8-7-11-1-4-13(5 -2-11)24(18,22)23/h1-6,9, 20H,7-8,10H2,(H,19,21)(H2 ,18,22,23); MALIONKMKPITBV-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl) c2)cc1; c1cc(ccc1CCNC(=O)Cc2ccc(c(c2)Cl) O)S(=O)(=O)N; Clc1cc(ccc1O)CC(=O)NCCc2cc c(cc2)S(=O)(=O)N |
2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide; 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide |
| 39140 | R22 CHEMBL567204 DB08457 ZINC000016051815 |
1 | C20 H20 I N O3 S | InChI=1S/C20H20INO3S/c1-1 2-7-13(2)9-16(8-12)25-19- 17(14(3)22-20(23)18(19)21 )11-26-10-15-5-4-6-24-15/ h4-9H,10-11H2,1-3H3,(H,22 ,23); YZLKVEDFWLGNQP-UHFFFAOYSA-N |
Cc1cc(cc(c1)OC2=C(C(=O)NC(=C2CSCc3ccco3) C)I)C; CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)O c3cc(C)cc(C)c3; O=C2NC(=C(C(Oc1cc(cc(c1) C)C)=C2I)CSCc3occc3)C |
4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE |
| 39141 | R23 CHEMBL66412 DB03748 |
3 | C26 H33 Cl N2 O2 | InChI=1S/C26H33ClN2O2/c1- 28(26(30)31-25-15-11-23(2 7)12-16-25)24-13-9-22(10- 14-24)21-7-5-20(6-8-21)19 -29-17-3-2-4-18-29/h5-8,1 1-12,15-16,22,24H,2-4,9-1 0,13-14,17-19H2,1H3/t22-, 24-; AMKFOVYTEUFMCU-HCGLCNNCSA-N |
CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc 4ccc(cc4)Cl; Clc4ccc(OC(=O)N(C)C3CCC(c1c cc(cc1)CN2CCCCC2)CC3)cc4; CN([CH]1CC[CH] (CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl) cc4; CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCC C3)cc2)C(=O)Oc4ccc(Cl)cc4 |
METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER |
| 39142 | R24 CHEMBL568874 ZINC000049680309 |
2 | C30 H29 N7 O3 | InChI=1S/C30H29N7O3/c1-19 -8-10-22(11-9-19)36-28(18 -27(35-36)30(2,3)4)34-29( 38)33-21-7-5-6-20(16-21)3 2-26-14-15-31-25-13-12-23 (37(39)40)17-24(25)26/h5- 18H,1-4H3,(H,31,32)(H2,33 ,34,38); CWMPJFRIKZETON-UHFFFAOYSA-N |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c ccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]; Cc 1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5c cc(cc45)[N+]([O-])=O)c3)C(C)(C)C; [O-][N +](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc (nn4c3ccc(cc3)C)C(C)(C)C)cc5 |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea |
| 39143 | R25 CHEMBL5287229 |
1 | C29 H34 N6 O3 | InChI=1S/C29H34N6O3/c1-18 (2)38-28(36)22-16-31-29(3 3-27(22)23-17-34(3)25-8-6 -5-7-21(23)25)32-24-10-9- 20(15-26(24)37-4)35-13-11 -19(30)12-14-35/h5-10,15- 19H,11-14,30H2,1-4H3,(H,3 1,32,33); BUTQOIKDMKIAMT-UHFFFAOYSA-N |
CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4 ccc(cc4OC)N5CCC(CC5)N; COc1cc(ccc1Nc2ncc (C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC (N)CC5 |
propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate |
| 39144 | R26 CHEMBL4569953 ZINC000219657228 |
2 | C18 H11 F3 N4 O2 | InChI=1S/C18H11F3N4O2/c19 -18(20,21)12-5-6-13-14(7- 12)25-16(15(24-13)17(26)2 7)23-9-11-3-1-10(8-22)2-4 -11/h1-7H,9H2,(H,23,25)(H ,26,27); RFEBDZANCVHDLP-UHFFFAOYSA-N |
OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F )(F)F; c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)( F)F)C(=O)O)C#N; FC(F)(F)c1cc2nc(c(nc2cc1 )C(=O)O)NCc3ccc(C#N)cc3 |
3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
| 39145 | R27 | 15 | C46 H73 N3 O12 | InChI=1S/C46H73N3O12/c1-1 1-14-33-20-26(2)19-27(3)2 1-39(58-9)42-40(59-10)23- 29(5)46(56,61-42)43(53)44 (54)49-18-13-12-15-35(49) 45(55)60-41(30(6)37(52)25 -34(33)48-47-31(7)50)28(4 )22-32-16-17-36(51)38(24- 32)57-8/h11,20,22,27,29-3 0,32-33,35-42,51-52,56H,1 ,12-19,21,23-25H2,2-10H3, (H,47,50)/b26-20+,28-22+, 48-34-/t27-,29+,30+,32-,3 3+,35-,36+,37-,38+,39-,40 -,41+,42+,46+/m0/s1; SNUGJLTYIQECPY-OZIGKTPASA-N |
CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[ CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[ CH](C)CC(=C[CH](CC=C)C(C[CH](O)[CH]2C)=N NC(C)=O)C)OC)[CH](C[CH]4C)OC; C4C(\C=C(/ C)C3C(C)C(C\C(=N\NC(=O)C)C(C=C(CC(C)CC(O C)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)= O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O; CC1CC (C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC( C(C(CC(=NNC(=O)C)C(C=C(C1)C)CC=C)O)C)C(= CC4CCC(C(C4)OC)O)C)O)C)OC)OC; C[C@@H]1C[ C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O )C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C @H](C/C(=N/NC(=O)C)/[C@@H](/C=C(/C1)\C)C C=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)O C)O)/C)O)C)OC)OC; CO[C@@H]1C[C@@H](CC[C@ H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C( =O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C /C(=C/[C@@H](CC=C)C(\C[C@H](O)[C@H]2C)=N /NC(C)=O)C)OC)[C@H](C[C@H]4C)OC |
N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide; APX879 |
| 39146 | R28 | 9 | C32 H41 N7 O4 | InChI=1S/C32H41N7O4/c1-9- 29(40)34-24-16-25(28(42-8 )17-27(24)38(6)15-14-37(4 )5)35-32-33-18-22(31(41)4 3-20(2)3)30(36-32)23-19-3 9(7)26-13-11-10-12-21(23) 26/h10-13,16-20H,9,14-15H 2,1-8H3,(H,34,40)(H,33,35 ,36); CINKQTDSFCVDKO-UHFFFAOYSA-N |
CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3c n(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C; CCC(= O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2) c3cn(c4c3cccc4)C)C(=O)OC(C)C |
propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate; Mobocertinib, bound form |
| 39147 | R29 | 1 | C15 H16 B N2 O4 | InChI=1S/C15H16BN2O4/c19- 15(17-9-11-4-2-1-3-5-11)1 8-13-7-6-12-10-22-16(20,2 1)14(12)8-13/h1-8,20-21H, 9-10H2,(H2,17,18,19)/q-1; OZPLHZMPGOIEJW-UHFFFAOYSA-N |
[B-]1(c2cc(ccc2CO1)NC(=O)NCc3ccccc3)(O)O ; O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12 |
1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea |
| 39148 | R2A | 4 | C46 H39 N3 O8 | InChI=1S/C46H39N3O8/c1-29 -9-13-39-35(23-29)37(27-4 3(50)51)41(56-39)15-11-31 -5-3-7-33(25-31)45(54)47- 17-18-48-19-21-49(22-20-4 8)46(55)34-8-4-6-32(26-34 )12-16-42-38(28-44(52)53) 36-24-30(2)10-14-40(36)57 -42/h3-10,13-14,23-26H,17 -22,27-28H2,1-2H3,(H,47,5 4)(H,50,51)(H,52,53); FKZRCFVPEMPOMA-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCC N4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc 7o6)C)CC(=O)O)CC(=O)O; c2(oc1ccc(cc1c2CC (O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#C c4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)cc c7; Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN (CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6C C(O)=O)c(CC(O)=O)c2c1 |
(2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid |
| 39149 | R2B ZINC000103554899 |
8 | C5 H8 O4 | InChI=1S/C5H8O4/c6-1-4-5( 8)3(7)2-9-4/h2,4-8H,1H2/t 4-,5+/m1/s1; WGCMRWDTTZWXPL-UHNVWZDZSA-N |
C1=C(C(C(O1)CO)O)O; C1=C([C@@H]([C@H](O1 )CO)O)O; OC1=COC(CO)C1O; OC[CH]1OC=C(O)[ CH]1O; OC[C@H]1OC=C(O)[C@@H]1O |
1,4-anhydro-D-erythro-pent-1-enitol |
| 39150 | R2C ZINC000058638907 |
1 | C20 H17 N O4 | InChI=1S/C20H17NO4/c1-24- 17-11-12-19(18(13-17)20(2 2)23)21-14-7-9-16(10-8-14 )25-15-5-3-2-4-6-15/h2-13 ,21H,1H3,(H,22,23); YJRDHMUPONVWTE-UHFFFAOYSA-N |
COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O ; O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2 ; COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3cccc c3 |
5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID |
| 39151 | R2D CHEMBL2104737 DB20090 ZINC000000002172 |
5 | C17 H11 Cl N2 O2 S | InChI=1S/C17H11ClN2O2S/c1 8-11-7-5-10(6-8-11)16-14( 9-15(21)22)23-17-19-12-3- 1-2-4-13(12)20(16)17/h1-8 H,9H2,(H,21,22); PUYFLGQZLHVTHX-UHFFFAOYSA-N |
c1ccc2c(c1)nc3n2c(c(s3)CC(=O)O)c4ccc(cc4 )Cl; OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)c c4; c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc (cc4)Cl |
[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid |
| 39152 | R2E | 7 | C23 H23 Cl2 F N4 O3 | InChI=1S/C23H23Cl2FN4O3/c 1-3-20(31)30-8-6-13(7-9-3 0)33-19-10-14-17(11-18(19 )32-2)27-12-28-23(14)29-1 6-5-4-15(24)21(25)22(16)2 6/h4-5,10-13H,3,6-9H2,1-2 H3,(H,27,28,29); VKPLRGNVMHDBDF-UHFFFAOYSA-N |
CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4c cc(c(c4F)Cl)Cl; CCC(=O)N1CCC(CC1)Oc2cc3c (Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC |
1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one; Poziotinib, bound form |
| 39153 | R2F | 16 | C41 H53 N5 O9 | InChI=1S/C41H53N5O9/c1-6- 44(7-2)28-14-16-32-34(22- 28)55-35-23-29(45(8-3)9-4 )15-17-33(35)36(32)30-12- 10-11-13-31(30)40(50)52-2 1-20-51-19-18-46-24-27(42 -43-46)25-53-41-39(49)38( 48)37(47)26(5)54-41/h10-1 7,22-24,26,36-39,41,47-49 H,6-9,18-21,25H2,1-5H3/t2 6-,37+,38+,39-,41+/m0/s1; ODXMNHGJTHCYBO-XFBFBVLGSA-N |
CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C( =O)OCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([ C@@H]([C@@H](O6)C)O)O)O)N(CC)CC; CCN(CC) c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCO CCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)C C; CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC )c4ccccc4C(=O)OCCOCCn5cc(CO[C@@H]6O[C@@H ](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5; CCN( CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4cccc c4C(=O)OCCOCCn5cc(CO[CH]6O[CH](C)[CH](O) [CH](O)[CH]6O)nn5 |
2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| 39154 | R2G | 2 | C5 H8 O3 | InChI=1S/C5H8O3/c6-3-5-4( 7)1-2-8-5/h1-2,4-7H,3H2/t 4-,5+/m1/s1; SGOSIWMWLVSBIC-UHNVWZDZSA-N |
C1=COC(C1O)CO; OC[C@@H]1OC=C[C@H]1O; C1= CO[C@H]([C@@H]1O)CO; OC[CH]1OC=C[CH]1O |
2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol |
| 39155 | R2H CHEMBL4475027 |
1 | C18 H17 F N2 O4 | InChI=1S/C18H17FN2O4/c19- 13-7-11(3-6-16(13)23)9-15 -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,2 0,25)(H,21,24)/t14-,15-/m 0/s1; BWLHGYWAFIMGJI-GJZGRUSLSA-N |
c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3c cc(c(c3)F)O)O; c1cc(ccc1CC2C(=O)NC(C(=O) N2)Cc3ccc(c(c3)F)O)O; Oc1ccc(C[CH]2NC(=O )[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1; Oc1ccc( C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2= O)cc1 |
3-fluoro dicyclotyrosine |
| 39156 | R2I | 1 | C15 H14 F2 N2 O4 Ru2 | InChI=1S/C13H10F2N2.2CH2O 2.2Ru/c14-10-1-5-12(6-2-1 0)16-9-17-13-7-3-11(15)4- 8-13;2*2-1-3;;/h1-8H,9H2; 2*1H2;;/q3*-2;2*+3; TVQMJLRZOPYFSZ-UHFFFAOYSA-N |
Fc1ccc(cc1)N2CN(c3ccc(F)cc3)[Ru]45OCO[Ru ]24OCO5; c1cc(ccc1N2CN([Ru]34[Ru]2(OCO3) OCO4)c5ccc(cc5)F)F |
9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane |
| 39157 | R2J ZINC000005177586 |
3 | C10 H13 N3 | InChI=1S/C10H13N3/c1-11-7 -9-8-5-3-4-6-10(8)13(2)12 -9/h3-6,11H,7H2,1-2H3; XDQYKASLVAVERE-UHFFFAOYSA-N |
c2c1n(C)nc(c1ccc2)CNC; CNCc1c2ccccc2n(n1 )C; CNCc1nn(C)c2ccccc12 |
N-methyl-1-(1-methyl-1H-indazol-3-yl)methanamine |
| 39158 | R2K CHEMBL359504 |
1 | C3 H2 Na2 O4 | InChI=1S/C3H4O4.2Na/c4-2( 5)1-3(6)7;;/h1H2,(H,4,5)( H,6,7);;/q;2*+1/p-2; PRWXGRGLHYDWPS-UHFFFAOYSA-L |
[Na]OC(=O)CC(=O)O[Na]; C(C(=O)O[Na])C(=O )O[Na] |
(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium |
| 39159 | R2L | 1 | C17 H18 Cl N3 O2 | InChI=1S/C17H18ClN3O2/c1- 10-14(19-2)8-20-9-15(10)2 1-17(22)12-5-6-23-16-4-3- 11(18)7-13(12)16/h3-4,7-9 ,12,19H,5-6H2,1-2H3,(H,21 ,22)/t12-/m1/s1; BKFTUQOQWCYOPO-GFCCVEGCSA-N |
Cc1c(NC)cncc1NC(=O)C1CCOc2ccc(Cl)cc21; C Nc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c1 C; Cc1c(cncc1NC(=O)[C@@H]2CCOc3c2cc(cc3) Cl)NC; Cc1c(cncc1NC(=O)C2CCOc3c2cc(cc3)C l)NC; CNc1cncc(NC(=O)[CH]2CCOc3ccc(Cl)cc 23)c1C |
(4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39160 | R2N CHEMBL2314510 ZINC000009482840 |
2 | C10 H8 Br N O2 | InChI=1S/C10H8BrNO2/c1-12 -8-3-2-7(11)4-6(8)5-9(12) 10(13)14/h2-5H,1H3,(H,13, 14); GCGFIFNQFLLJIR-UHFFFAOYSA-N |
Cn1c2ccc(cc2cc1C(=O)O)Br; Cn1c(cc2cc(Br) ccc12)C(O)=O |
5-bromo-1-methyl-1H-indole-2-carboxylic acid |
| 39161 | R2O | 4 | C9 H10 F N3 | InChI=1S/C9H10FN3/c10-7-1 -3-8(4-2-7)13-9-11-5-6-12 -9/h1-4H,5-6H2,(H2,11,12, 13); IOUVWAKVDFTALH-UHFFFAOYSA-N |
Fc1ccc(NC2=NCCN2)cc1; c1cc(ccc1NC2=NCCN2 )F |
N-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine |
| 39162 | R2P CHEMBL402444 |
4 | C5 H7 N3 O3 S | InChI=1S/C5H7N3O3S/c6-2(5 (10)11)1-3-4(9)8-12-7-3/h 2H,1,6H2,(H,8,9)(H,10,11) /t2-/m1/s1; SEVVPWOEIHLQGH-UWTATZPHSA-N |
C(c1c(nsn1)O)[C@H](C(=O)O)N; O=C(O)C(N)C c1nsnc1O; N[CH](Cc1nsnc1O)C(O)=O; C(c1c( nsn1)O)C(C(=O)O)N; N[C@H](Cc1nsnc1O)C(O) =O |
(2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid |
| 39163 | R2Q CHEMBL4566360 |
4 | C20 H13 N3 | InChI=1S/C20H13N3/c21-12- 15-5-4-8-17(11-15)18-9-10 -20-22-19(14-23(20)13-18) 16-6-2-1-3-7-16/h1-11,13- 14H; ZIPMVBBAKJZVIG-UHFFFAOYSA-N |
N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4; c1 ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N |
3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile |
| 39164 | R2R | 27 | H28 N14 O2 Ru3 | InChI=1S/14H2N.2O.3Ru/h14 *1H2;;;;;/q14*-1;;;+4;2*+ 5; FOOPNNMQSUSGAT-UHFFFAOYSA-N |
N[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)O[Ru]( N)(N)(N)(N)N; N[Ru](N)(N)(N)(O[Ru](N)(N) (N)(N)N)O[Ru](N)(N)(N)(N)N |
ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2) |
| 39165 | R2S ZINC000219975261 |
1 | C15 H9 Cl N2 O2 S3 | InChI=1S/C15H9ClN2O2S3/c1 6-10-5-6-11-13(8-10)22-15 (17-11)18-23(19,20)14-7-9 -3-1-2-4-12(9)21-14/h1-8H ,(H,17,18); MZAVPBQCWWIYEQ-UHFFFAOYSA-N |
Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2 c1; c1ccc2c(c1)cc(s2)S(=O)(=O)Nc3nc4ccc( cc4s3)Cl; O=S(=O)(c1sc2ccccc2c1)Nc3nc4cc c(Cl)cc4s3 |
N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide |
| 39166 | R2T ZINC000098209342 |
0 | C5 H10 N2 O5 | InChI=1S/C5H10N2O5/c6-1(5 (11)12)2(8)3(9)4(7)10/h1- 3,8-9H,6H2,(H2,7,10)(H,11 ,12)/t1-,2+,3-/m0/s1; KNSJPVSCCDSEJI-MGGFGJSXSA-N |
[C@@H]([C@@H](C(=O)O)N)([C@@H](C(=O)N)O) O; N[C@@H]([C@@H](O)[C@H](O)C(N)=O)C(O)= O; N[CH]([CH](O)[CH](O)C(N)=O)C(O)=O; C( C(C(=O)O)N)(C(C(=O)N)O)O; O=C(N)C(O)C(O) C(C(=O)O)N |
beta,gamma-dihydroxyglutamine |
| 39167 | R2U | 1 | H6 O6 Ru2 | InChI=1S/6H2O.2Ru/h6*1H2; ;/q;;;;;;2*+3/p-6; AOQXTNLYRQGSLC-UHFFFAOYSA-H |
O[Ru](O)(O)[Ru](O)(O)O | Ru2-(OH)6 cluster |
| 39168 | R2V | 2 | C17 H19 N7 O7 S | InChI=1S/C17H19N7O7S/c18- 14-11-15(20-6-19-14)24(7- 21-11)17-13(27)12(26)10(3 1-17)5-22-32(29,30)23-16( 28)8-2-1-3-9(25)4-8/h1-4, 6-7,10,12-13,17,22,25-27H ,5H2,(H,23,28)(H2,18,19,2 0)/t10-,12-,13-,17-/m1/s1; DNCWBHYPLQFCLB-CNEMSGBDSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O) NC(=O)c4cccc(O)c4)[CH](O)[CH]3O; Nc1ncnc 2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(= O)c4cccc(O)c4)[C@@H](O)[C@H]3O; c1cc(cc( c1)O)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c 3ncnc4N)O)O; c1cc(cc(c1)O)C(=O)NS(=O)(=O )NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3 ncnc4N)O)O; n1(cnc2c(N)ncnc12)C3OC(C(O)C 3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O |
5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine |
| 39169 | R2W | 1 | C16 H19 N3 O3 S2 | InChI=1S/C16H19N3O3S2/c17 -24(20,21)15-9-7-13(8-10- 15)19-16(23)18-11-4-12-22 -14-5-2-1-3-6-14/h1-3,5-1 0H,4,11-12H2,(H2,17,20,21 )(H2,18,19,23); UMQUYWSKTBKPEH-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc 1; c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)( =O)N |
4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide; 1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea |
| 39170 | R2X | 3 | C27 H27 Cl N4 O4 | InChI=1S/C27H27ClN4O4/c28 -19-8-5-7-17(14-19)24(26( 34)30-21-16-29-15-18-6-1- 2-9-20(18)21)31-25(33)22- 10-11-23(36-22)27(35)32-1 2-3-4-13-32/h1-2,5-9,14-1 6,22-24H,3-4,10-13H2,(H,3 0,34)(H,31,33)/t22-,23+,2 4+/m0/s1; RZBYEPRBZPLACH-RBZQAINGSA-N |
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)C l)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5; Clc1cccc(c1)[CH](NC(=O)[CH]2CC[CH](O2)C (=O)N3CCCC3)C(=O)Nc4cncc5ccccc45; O=C(NC (c1cccc(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCC (O1)C(=O)N1CCCC1; c1ccc2c(c1)cncc2NC(=O) C(c3cccc(c3)Cl)NC(=O)C4CCC(O4)C(=O)N5CCC C5; Clc1cccc(c1)[C@@H](NC(=O)[C@@H]2CC[C @@H](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc4 5 |
(2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name) |
| 39171 | R2Y | 1 | C27 H37 F2 N5 O2 | InChI=1S/C27H37F2N5O2/c1- 17(2)12-22(33-20-6-4-3-5- 7-20)26(36)34-16-27(28,29 )14-23(34)25(35)32-15-18- 8-9-21-19(13-18)10-11-31- 24(21)30/h8-11,13,17,20,2 2-23,33H,3-7,12,14-16H2,1 -2H3,(H2,30,31)(H,32,35)/ t22-,23+/m1/s1; COYOMWYNPNKVLE-PKTZIBPZSA-N |
CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2cc c3c(c2)ccnc3N)(F)F)NC4CCCCC4; CC(C)C[CH] (NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc 3ccc4c(N)nccc4c3; CC(C)CC(C(=O)N1CC(CC1C (=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4; c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(N C4CCCCC4)CC(C)C)(F)F)N; CC(C)C[C@@H](NC1 CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3cc c4c(N)nccc4c3 |
N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide |
| 39172 | R2Z ZINC000103554930 |
1 | C16 H29 N6 O7 P | InChI=1S/C16H29N6O7P/c17- 14(24)13(5-2-6-20-16(18)1 9)22-15(25)12-4-1-3-10(12 )7-11(21-9-23)8-29-30(26, 27)28/h7,9,11-13H,1-6,8H2 ,(H2,17,24)(H,21,23)(H,22 ,25)(H4,18,19,20)(H2,26,2 7,28)/b10-7-/t11-,12-,13+ /m1/s1; MJUGXILKLYSLII-VOEDMNTOSA-N |
C1CC(C(=CC(COP(=O)(O)O)NC=O)C1)C(=O)NC(C CCNC(=N)N)C(=O)N; [H]/N=C(\N)/NCCC[C@@H] (C(=O)N)NC(=O)[C@@H]\1CCC/C1=C/[C@H](COP (=O)(O)O)NC=O; NC(=N)NCCC[CH](NC(=O)[CH] 1CCCC1=C[CH](CO[P](O)(O)=O)NC=O)C(N)=O; O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC =O)COP(=O)(O)O)\CCC1; NC(=N)NCCC[C@H](NC (=O)[C@@H]\1CCCC\1=C/[C@H](CO[P](O)(O)=O )NC=O)C(N)=O |
N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide |
| 39173 | R30 CHEMBL2442067 ZINC000096940083 |
5 | C22 H21 N5 O2 S | InChI=1S/C22H21N5O2S/c1-2 -21(28)23-17-7-9-18(10-8- 17)26(13-16-11-12-30-15-1 6)22(29)14-27-20-6-4-3-5- 19(20)24-25-27/h3-12,15H, 2,13-14H2,1H3,(H,23,28); TWIVXCFEBRGEKY-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc 4ccccc34; O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cs cc2)Cn3nnc4c3cccc4; CCC(=O)Nc1ccc(cc1)N( Cc2ccsc2)C(=O)Cn3c4ccccc4nn3 |
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide |
| 39174 | R31 ZINC000098209344 |
2 | C28 H47 N5 O6 | InChI=1S/C28H47N5O6/c1-19 (2)20(26(36)31-18-28(3,4) 27(30)37)15-23(34)21(29)1 6-32-11-12-33(25(35)17-32 )22-9-6-7-10-24(22)39-14- 8-13-38-5/h6-7,9-10,19-21 ,23,34H,8,11-18,29H2,1-5H 3,(H2,30,37)(H,31,36)/t20 -,21-,23-/m0/s1; FOAHAYKWNMPVJI-FUDKSRODSA-N |
COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH] (C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O; CC(C) C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O )C(=O)NCC(C)(C)C(=O)N; COCCCOc1ccccc1N2C CN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O) NCC(C)(C)C(N)=O)CC2=O; CC(C)[C@H](C[C@@H ]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N) O)C(=O)NCC(C)(C)C(=O)N; O=C(N)C(C)(C)CNC (=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1 OCCCOC)CC2 |
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide |
| 39175 | R32 CHEMBL2079493 ZINC000043178596 |
2 | C26 H42 Cl N5 O4 | InChI=1S/C26H42ClN5O4/c1- 16(2)17(23(35)30-14-25(3, 4)24(29)36)11-21(33)19(28 )12-31-13-22(34)32(15-26( 31,5)6)20-10-8-7-9-18(20) 27/h7-10,16-17,19,21,33H, 11-15,28H2,1-6H3,(H2,29,3 6)(H,30,35)/t17-,19-,21-/ m0/s1; RBIIKVXVYVANCQ-CUWPLCDZSA-N |
CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1( C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O; CC( C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1 (C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O; CC (C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl) N)O)C(=O)NCC(C)(C)C(=O)N; O=C(N)C(C)(C)C NC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c 2ccccc2Cl)(C)C; CC(C)[C@H](C[C@@H]([C@H] (CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O) NCC(C)(C)C(=O)N |
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide |
| 39176 | R33 | 6 | C9 H19 N5 O2 | InChI=1S/C9H19N5O2/c1-6(1 5)7(14-8(16)5-10)3-2-4-13 -9(11)12/h7H,2-5,10H2,1H3 ,(H,14,16)(H4,11,12,13)/t 7-/m0/s1; CAKKYWQZWULXCC-ZETCQYMHSA-N |
[H]/N=C(\N)/NCCC[C@@H](C(=O)C)NC(=O)CN; CC(=O)[CH](CCCNC(N)=N)NC(=O)CN; CC(=O)[C @H](CCCNC(N)=N)NC(=O)CN; CC(=O)C(CCCNC(= N)N)NC(=O)CN; C(=O)(C)C(CCCN/C(N)=N)NC(= O)CN |
N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide |
| 39177 | R34 | 6 | C24 H19 Cl N4 O3 | InChI=1S/C24H19ClN4O3/c1- 13-3-5-16(10-17(13)23(30) 28-31)32-24-26-20-11-18(1 9(25)12-21(20)27-24)14-4- 6-22-15(9-14)7-8-29(22)2/ h3-12,31H,1-2H3,(H,26,27) (H,28,30); SCEVBRBKKQZTKM-UHFFFAOYSA-N |
Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5c cc(C)c(c5)C(=O)NO; c15c(ccc(c1)c2c(Cl)cc 3c(c2)nc(n3)Oc4cc(c(cc4)C)C(=O)NO)n(C)cc 5; Cc1ccc(cc1C(=O)NO)Oc2[nH]c3cc(c(cc3n2 )c4ccc5c(c4)ccn5C)Cl |
5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide |
| 39178 | R35 | 0 | C8 H14 O4 | InChI=1S/C8H14O4/c1-8(2,3 )5(7(11)12)4-6(9)10/h5H,4 H2,1-3H3,(H,9,10)(H,11,12 )/t5-/m0/s1; YWCIQVCLMJYZBD-YFKPBYRVSA-N |
CC(C)(C)[C@@H](CC(O)=O)C(O)=O; CC(C)(C)[ C@@H](CC(=O)O)C(=O)O; O=C(O)C(CC(=O)O)C( C)(C)C; CC(C)(C)C(CC(=O)O)C(=O)O; CC(C)( C)[CH](CC(O)=O)C(O)=O |
(2R)-2-tert-butylbutanedioic acid |
| 39179 | R36 DB04373 ZINC000015658067 |
1 | C32 H41 N3 O4 | InChI=1S/C32H41N3O4/c1-21 (2)16-27(34-32(38)25-14-9 -15-26(33)18-25)19-29(36) 28(17-24-12-6-5-7-13-24)3 5-30(37)20-39-31-22(3)10- 8-11-23(31)4/h5-15,18,21, 27-29,36H,16-17,19-20,33H 2,1-4H3,(H,34,38)(H,35,37 )/t27-,28-,29-/m0/s1; WQUBEIMCFHCJCO-AWCRTANDSA-N |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H] (C[C@H](CC(C)C)NC(=O)c3cccc(c3)N)O)C; CC (C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(= O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3; O=C( c1cccc(N)c1)NC(CC(C)C)CC(O)C(NC(=O)COc2c (cccc2C)C)Cc3ccccc3; Cc1cccc(c1OCC(=O)NC (Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3cccc(c3)N )O)C; CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1) NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3 |
4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE |
| 39180 | R37 DB04378 ZINC000015658343 |
1 | C32 H41 N3 O4 | InChI=1S/C32H41N3O4/c1-21 (2)17-27(34-32(38)25-13-1 5-26(33)16-14-25)19-29(36 )28(18-24-11-6-5-7-12-24) 35-30(37)20-39-31-22(3)9- 8-10-23(31)4/h5-16,21,27- 29,36H,17-20,33H2,1-4H3,( H,34,38)(H,35,37)/t27-,28 -,29-/m0/s1; APJAEXGNDLFGPD-AWCRTANDSA-N |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H] (C[C@H](CC(C)C)NC(=O)c3ccc(cc3)N)O)C; Cc 1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C) NC(=O)c3ccc(cc3)N)O)C; CC(C)C[CH](C[CH]( O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC (=O)c3ccc(N)cc3; CC(C)C[C@@H](C[C@H](O)[ C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(= O)c3ccc(N)cc3; O=C(c1ccc(N)cc1)NC(CC(C)C )CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3 |
3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE |
| 39181 | R38 CHEMBL4177035 |
3 | C15 H18 N2 O3 S | InChI=1S/C15H18N2O3S/c1-9 (8-21)14(18)17-13(15(19)2 0)6-10-7-16-12-5-3-2-4-11 (10)12/h2-5,7,9,13,16,21H ,6,8H2,1H3,(H,17,18)(H,19 ,20)/t9-,13-/m1/s1; ZOUTYVWHWSUKPL-NOZJJQNGSA-N |
CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O; C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12) C(O)=O; C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2 c1cccc2)C(=O)O; C[CH](CS)C(=O)N[CH](Cc1c [nH]c2ccccc12)C(O)=O |
(2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid |
| 39182 | R39 CHEMBL101035 ZINC000013474656 |
1 | C27 H35 N5 O3 | InChI=1S/C27H35N5O3/c1-20 -5-9-22(10-6-20)32-25(19- 24(30-32)27(2,3)4)29-26(3 3)28-21-7-11-23(12-8-21)3 5-18-15-31-13-16-34-17-14 -31/h5-12,19H,13-18H2,1-4 H3,(H2,28,29,33); FRZNJFWQVYAVCE-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCO CC4)cc3)C(C)(C)C; O=C(Nc2cc(nn2c1ccc(cc1 )C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4; Cc1c cc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c c3)OCCN4CCOCC4 |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea; 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea |
| 39183 | R3A | 1 | C19 H25 Cl N6 O4 S | InChI=1S/C19H25ClN6O4S/c1 -11(2)16(18(27)26-5-7-30- 8-6-26)25-31(28,29)12-3-4 -13-14(9-12)17(24-19(21)2 2)23-10-15(13)20/h3-4,9-1 1,16,25H,5-8H2,1-2H3,(H4, 21,22,23,24)/t16-/m1/s1; JKDPCBXPJMGTJT-MRXNPFEDSA-N |
[H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(= O)N[C@H](C(C)C)C(=O)N3CCOCC3; CC(C)C(C(= O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl )NC(=N)N; CC(C)[CH](N[S](=O)(=O)c1ccc2c( Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3; C(=O) (C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)= O)C(C)C)N3CCOCC3; CC(C)[C@@H](N[S](=O)(= O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCO CC3 |
1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide |
| 39184 | R3B CHEMBL4848201 |
1 | C42 H53 N O9 | InChI=1S/C42H53NO9/c1-46- 35-20-18-28(24-36(35)47-2 )17-19-34-30-14-10-15-32( 25-30)50-22-11-23-51-40-3 7(48-3)26-31(27-38(40)49- 4)39(29-12-6-5-7-13-29)41 (44)43-21-9-8-16-33(43)42 (45)52-34/h10,14-15,18,20 ,24-27,29,33-34,39H,5-9,1 1-13,16-17,19,21-23H2,1-4 H3/t33-,34+,39-/m0/s1; YSZSLPRWNYBWRS-LSFNHRITSA-N |
COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH ](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC )c5)cc1OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3 CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCC COc6cccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC )CCC2c3cccc(c3)OCCCOc4c(cc(cc4OC)C(C(=O) N5CCCCC5C(=O)O2)C6CCCCC6)OC; COc1ccc(cc1 OC)CC[C@@H]2c3cccc(c3)OCCCOc4c(cc(cc4OC) [C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6 )OC |
(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione |
| 39185 | R3D | 1 | H8 O8 Ru2 | InChI=1S/8H2O.2Ru/h8*1H2; ;/q;;;;;;;;2*+4/p-8; SLNUTTKQNQBOGX-UHFFFAOYSA-F |
O[Ru](O)(O)(O)[Ru](O)(O)(O)O; O[Ru](O)(O )O.O[Ru](O)(O)O |
Ru2-(OH)8 cluster |
| 39186 | R3E CHEMBL4860544 |
2 | C45 H57 N O10 | InChI=1S/C45H57NO10/c1-49 -38-21-19-31(27-39(38)50- 2)18-20-37-33-15-12-16-35 (28-33)54-24-11-10-23-53- 25-26-55-43-40(51-3)29-34 (30-41(43)52-4)42(32-13-6 -5-7-14-32)44(47)46-22-9- 8-17-36(46)45(48)56-37/h1 0-12,15-16,19,21,27-30,32 ,36-37,42H,5-9,13-14,17-1 8,20,22-26H2,1-4H3/b11-10 -/t36-,37+,42-/m0/s1; MDPYBQRKSBXYSJ-QCXYFFPESA-N |
COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC/C=C\ COCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H ]5C(=O)O2)C6CCCCC6)OC; COc1ccc(CC[CH]2OC (=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(O C)c(OCCOCC=CCOc6cccc2c6)c(OC)c5)cc1OC; C Oc1ccc(cc1OC)CCC2c3cccc(c3)OCC=CCOCCOc4c (cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC 6)OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN 3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOC\C= C/COc6cccc2c6)c(OC)c5)cc1OC |
(2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione |
| 39187 | R3F | 9 | C43 H57 N5 O10 | InChI=1S/C43H57N5O10/c1-6 -46(7-2)30-14-16-34-36(24 -30)58-37-25-31(47(8-3)9- 4)15-17-35(37)38(34)32-12 -10-11-13-33(32)42(52)55- 23-22-54-21-20-53-19-18-4 8-26-29(44-45-48)27-56-43 -41(51)40(50)39(49)28(5)5 7-43/h10-17,24-26,28,38-4 1,43,49-51H,6-9,18-23,27H 2,1-5H3/t28-,39+,40+,41-, 43+/m0/s1; UATRTQBFYDMLCB-WXZSZNCQSA-N |
CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C( =O)OCCOCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H ]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC; CCN( CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4cccc c4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](C)[CH] (O)[CH](O)[CH]6O)nn5; CCN(CC)c1ccc2c(c1) Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(n n5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC; CCN(C C)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc 4C(=O)OCCOCCOCCn5cc(CO[C@@H]6O[C@@H](C)[ C@@H](O)[C@@H](O)[C@@H]6O)nn5 |
2-[2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| 39188 | R3G ZINC000098209345 |
4 | C43 H57 N5 O11 | InChI=1S/C43H57N5O11/c1-5 -46(6-2)29-13-15-33-35(23 -29)58-36-24-30(47(7-3)8- 4)14-16-34(36)38(33)31-11 -9-10-12-32(31)42(53)56-2 2-21-55-20-19-54-18-17-48 -25-28(44-45-48)27-57-43- 41(52)40(51)39(50)37(26-4 9)59-43/h9-16,23-25,37-41 ,43,49-52H,5-8,17-22,26-2 7H2,1-4H3/t37-,39-,40+,41 -,43+/m1/s1; LPSYXQPVOZLKRL-OUZFDYGBSA-N |
CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C( =O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@@H]([C@ H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC; O=C (OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO )c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)C C)ccc45; CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c 4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C( C(O6)CO)O)O)O)N(CC)CC; CCN(CC)c1ccc2C(c3 ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCC OCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[C H]6O)nn5; CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1) N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@ H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn 5 |
2-[2-(2-{4-[(alpha-D-glucopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| 39189 | R3H | 0 | H4 O4 Ti | InChI=1S/4H2O.Ti/h4*1H2;/ q;;;;+4/p-4; LLZRNZOLAXHGLL-UHFFFAOYSA-J |
O[Ti](O)(O)O | tetrakis(oxidanyl)titanium |
| 39190 | R3I | 2 | C20 H14 Cl F N2 O2 | InChI=1S/C20H14ClFN2O2/c2 1-13-2-4-18-16(7-13)20(11 -26-18)5-6-24(19(20)25)17 -10-23-9-12-1-3-14(22)8-1 5(12)17/h1-4,7-10H,5-6,11 H2/t20-/m1/s1; XTXMEPGJZZXFBA-HXUWFJFHSA-N |
Fc1ccc2cncc(N3CC[C]4(COc5ccc(Cl)cc45)C3= O)c2c1; c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O )COc5c4cc(cc5)Cl; c1cc2cncc(c2cc1F)N3CCC 4(C3=O)COc5c4cc(cc5)Cl; Fc1ccc2cncc(N3CC [C@]4(COc5ccc(Cl)cc45)C3=O)c2c1; Fc1cc2c (cc1)cncc2N1CCC2(COc3ccc(Cl)cc32)C1=O |
(3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one |
| 39191 | R3J | 2 | C24 H27 N5 O6 | InChI=1S/C24H27N5O6/c1-24 (2,29-23(33)35-14-16-7-5- 4-6-8-16)22-27-18(19(30)2 1(32)28-22)20(31)26-12-10 -15-9-11-25-17(13-15)34-3 /h4-9,11,13,30H,10,12,14H 2,1-3H3,(H,26,31)(H,29,33 )(H,27,28,32); FTJIBWRYBXLDQU-UHFFFAOYSA-N |
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C )NC(=O)OCc3ccccc3)ccn1; CC(C)(C1=NC(=C(C (=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3 ccccc3; C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O) N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O |
benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| 39192 | R3K CHEMBL88972 ZINC000000005284 |
3 | C7 H5 N O4 | InChI=1S/C7H5NO4/c9-6(10) 4-1-2-5(7(11)12)8-3-4/h1- 3H,(H,9,10)(H,11,12); LVPMIMZXDYBCDF-UHFFFAOYSA-N |
OC(=O)c1ccc(nc1)C(O)=O; OC(=O)c1ccc(cn1) C(=O)O; c1cc(ncc1C(=O)O)C(=O)O |
pyridine-2,5-dicarboxylic acid |
| 39193 | R3L | 1 | C26 H23 N7 O | InChI=1S/C26H23N7O/c1-16- 6-4-8-20(12-16)29-26(34)1 8-10-9-17(2)22(13-18)30-2 4-21-15-28-33(3)25(21)32- 23(31-24)19-7-5-11-27-14- 19/h4-15H,1-3H3,(H,29,34) (H,30,31,32); BZJAAQAQRWJHJG-UHFFFAOYSA-N |
Cc1cccc(c1)NC(=O)c2ccc(c(c2)Nc3c4cnn(c4n c(n3)c5cccnc5)C)C; Cn1ncc2c(Nc3cc(ccc3C) C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5 |
4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
| 39194 | R3M ZINC000098209346 |
6 | C43 H57 N5 O11 | InChI=1S/C43H57N5O11/c1-5 -46(6-2)29-13-15-33-35(23 -29)58-36-24-30(47(7-3)8- 4)14-16-34(36)38(33)31-11 -9-10-12-32(31)42(53)56-2 2-21-55-20-19-54-18-17-48 -25-28(44-45-48)27-57-43- 41(52)40(51)39(50)37(26-4 9)59-43/h9-16,23-25,37-41 ,43,49-52H,5-8,17-22,26-2 7H2,1-4H3/t37-,39-,40+,41 +,43+/m1/s1; LPSYXQPVOZLKRL-VWIMFXPFSA-N |
CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C( =O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H ]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC; O=C( OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO) c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC )ccc45; CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4 ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C (O6)CO)O)O)O)N(CC)CC; CCN(CC)c1ccc2C(c3c cc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCO CCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H]( O)[C@@H]6O)nn5; CCN(CC)c1ccc2C(c3ccc(cc3 Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc (CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn 5 |
2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| 39195 | R3N | 1 | C12 H17 N O6 S | InChI=1S/C12H17NO6S/c1-5( 14)7(11(15)16)10-13-8(12( 17)18)9(20-10)6-3-2-4-19- 6/h5-7,9-10,14H,2-4H2,1H3 ,(H,15,16)(H,17,18)/t5-,6 -,7-,9-,10-/m1/s1; SVIXNOHLIBGRQI-CTNSIQBBSA-N |
CC(C(C1N=C(C(S1)C2CCCO2)C(=O)O)C(=O)O)O; C[C@H]([C@H]([C@@H]1N=C([C@H](S1)[C@H]2 CCCO2)C(=O)O)C(=O)O)O; C[CH](O)[CH]([CH] 1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O; C [C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2) C(=N1)C(O)=O)C(O)=O |
(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid; (2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-carboxylic acid |
| 39196 | R3O CHEMBL243609 ZINC000000391887 |
3 | C9 H8 O4 | InChI=1S/C9H8O4/c1-13-9(1 2)7-5-3-2-4-6(7)8(10)11/h 2-5H,1H3,(H,10,11); FNJSWIPFHMKRAT-UHFFFAOYSA-N |
COC(=O)c1ccccc1C(=O)O; COC(=O)c1ccccc1C( O)=O |
2-methoxycarbonylbenzoic acid; monomethyl phthalate |
| 39197 | R3P CHEMBL4438419 ZINC000012382527 |
6 | C15 H20 Cl2 N2 O | InChI=1S/C15H20Cl2N2O/c1- 10(2)19-8-6-11(7-9-19)18- 15(20)14-12(16)4-3-5-13(1 4)17/h3-5,10-11H,6-9H2,1- 2H3,(H,18,20); OUZZSIOQTSNTTI-UHFFFAOYSA-N |
Clc1c(c(ccc1)Cl)C(NC2CCN(CC2)C(C)C)=O; C C(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)Cl; CC(C )N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl |
2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide |
| 39198 | R3Q CHEMBL288043 ZINC000004102268 |
1 | C31 H38 O11 | InChI=1S/C31H38O11/c1-15- 19(34)13-31(38)26(41-27(3 7)18-10-8-7-9-11-18)24-29 (6,20(35)12-21-30(24,14-3 9-21)42-17(3)33)25(36)23( 40-16(2)32)22(15)28(31,4) 5/h7-11,19-21,23-24,26,34 -35,38H,12-14H2,1-6H3/t19 -,20-,21+,23+,24-,26-,29+ ,30-,31+/m0/s1; OVMSOCFBDVBLFW-VHLOTGQHSA-N |
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1 O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)O)C)OC(= O)C; CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O) C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(= O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C1C5(C)C) C; CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3 OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4) [C]5(O)C[CH](O)C(=C1C5(C)C)C; CC1=C2[C@H ](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[ C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5 ccccc5)(CO4)OC(=O)C)O)C)OC(=O)C |
[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate; Baccatin III; O-De[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel |
| 39199 | R3R | 4 | C16 H13 N O2 | InChI=1S/C16H13NO2/c1-2-1 6(19)17-14-6-4-3-5-12(14) 13-9-11(10-18)7-8-15(13)1 7/h3-10H,2H2,1H3; MSWITDIZQVDNBJ-UHFFFAOYSA-N |
CCC(=O)n1c2ccccc2c3c1ccc(c3)C=O; CCC(=O) n1c2ccccc2c2cc(C=O)ccc21; CCC(=O)n1c2ccc cc2c3cc(C=O)ccc13 |
9-propanoyl-9H-carbazole-3-carbaldehyde, bound form |
| 39200 | R3S CHEMBL1208633 ZINC000035653092 |
1 | C14 H12 O6 S | InChI=1S/C14H12O6S/c15-12 -5-3-10(4-6-12)1-2-11-7-1 3(16)9-14(8-11)20-21(17,1 8)19/h1-9,15-16H,(H,17,18 ,19)/b2-1+; DULQFFCIVGYOFH-OWOJBTEDSA-N |
c1cc(ccc1/C=C/c2cc(cc(c2)OS(=O)(=O)O)O)O ; Oc1ccc(cc1)/C=C/c2cc(O)cc(O[S](O)(=O)= O)c2; c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O )O)O; Oc1ccc(cc1)C=Cc2cc(O)cc(O[S](O)(=O )=O)c2 |
RESVERATROL-3-O-SULFATE |