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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 12801 |  A1H02 |
1 | C19 H24 Cl N5 O3 S | InChI=1S/C19H24ClN5O3S/c1 -19(2,28)18-22-24(10-16(2 6)21-11-5-4-6-23(3)9-11)1 7(27)13-7-14-12(25(13)18) 8-15(20)29-14/h7-8,11,28H ,4-6,9-10H2,1-3H3,(H,21,2 6); AXAOJXUYQVCGBD-UHFFFAOYSA-N |
CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl) cc34)C2=O)C(C)(C)O; CC(C)(C1=NN(C(=O)c2n 1c3cc(sc3c2)Cl)CC(=O)NC4CCCN(C4)C)O; CC( C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)N[ C@@H]4CCCN(C4)C)O; CN1CCC[C@H](C1)NC(=O) CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O |
2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide |
| 12802 |  A1H07 |
1 | C16 H15 F N6 O3 | InChI=1S/C16H15FN6O3/c17- 10-2-1-3-11(6-10)23-19-7- 12(22-23)13(24)18-8-16(9- 4-5-9)14(25)20-15(26)21-1 6/h1-3,6-7,9H,4-5,8H2,(H, 18,24)(H2,20,21,25,26)/t1 6-/m0/s1; ISBGRIYURXSYTK-INIZCTEOSA-N |
c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC( =O)N3)C4CC4; Fc1cccc(c1)n2ncc(n2)C(=O)NC [C]3(NC(=O)NC3=O)C4CC4; Fc1cccc(c1)n2ncc (n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4; c1cc (cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC( =O)N3)C4CC4 |
~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide |
| 12803 |  A1H09 |
1 | C30 H59 O34 P3 | InChI=1S/C30H59O34P3/c31- 1-10(35)19(41)13(38)7-56- 66(50,51)63-26-17(3-33)60 -29(23(26)45)55-6-12(37)2 1(43)15(40)9-58-67(52,53) 64-27-18(4-34)61-30(24(27 )46)54-5-11(36)20(42)14(3 9)8-57-65(48,49)62-25-16( 2-32)59-28(47)22(25)44/h1 0-47H,1-9H2,(H,48,49)(H,5 0,51)(H,52,53)/t10-,11-,1 2-,13+,14+,15+,16+,17+,18 +,19-,20-,21-,22+,23+,24+ ,25+,26+,27+,28+,29+,30+/ m0/s1; MUJPLVAWHMKDRT-KFDLCVIWSA-N |
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[ C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C @H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H]( OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[ C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H] 2CO)O[C@@H]1CO; C([C@@H]1[C@H]([C@H]([C@ @H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H]( CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O) (O)OC[C@H]([C@H]([C@H](CO[C@H]3[C@@H]([C @@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]([C@H]( [C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O; OC[CH] (O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH]( O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH] (O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH] 3CO)O[CH]2CO)O[CH]1CO; C(C1C(C(C(O1)O)O) OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)( O)OCC(C(C(COC3C(C(C(O3)CO)OP(=O)(O)OCC(C (C(CO)O)O)O)O)O)O)O)O)O)O)O)O |
Haemophilus influenzae type b (Hib) DP3 oligosaccharide ; [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 12804 |  A1H0D |
6 | C14 H8 N2 O10 | InChI=1S/C14H8N2O10/c17-1 0(18)3-1-5(12(21)22)16-9( 14(25)26)7(3)8-4(11(19)20 )2-6(15-8)13(23)24/h1-2,1 5H,(H,17,18)(H,19,20)(H,2 1,22)(H,23,24)(H,25,26); OMWMZNBYJDZPNX-UHFFFAOYSA-N |
c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O )O)C(=O)O)C(=O)O; OC(=O)c1[nH]c(c(c1)C(O )=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O |
3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid; PYRROLOQUINOLINE QUINONE [CHARGED] |
| 12805 |  A1H0F |
5 | C5 H8 F2 O3 | InChI=1S/C5H8F2O3/c6-5(7) 2-10-3(1-8)4(5)9/h3-4,8-9 H,1-2H2/t3-,4-/m1/s1; XLFTWOXMFCMHBS-QWWZWVQMSA-N |
C1C([C@@H]([C@H](O1)CO)O)(F)F; OC[C@H]1O CC(F)(F)[C@@H]1O; C1C(C(C(O1)CO)O)(F)F; OC[CH]1OCC(F)(F)[CH]1O |
(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol |
| 12806 |  A1H0G |
1 | C8 H7 N S | InChI=1S/C8H7NS/c9-7-1-2- 8-6(5-7)3-4-10-8/h1-5H,9H 2; ZUPYTANKWDPRDP-UHFFFAOYSA-N |
c1cc2c(ccs2)cc1N; Nc1ccc2sccc2c1 | 1-benzothiophen-5-amine |
| 12807 |  A1H0J |
1 | C8 H10 I N | InChI=1S/C8H10IN/c1-6(10) 7-2-4-8(9)5-3-7/h2-6H,10H 2,1H3/t6-/m1/s1; HLCLTOJXMUXWQW-ZCFIWIBFSA-N |
CC(c1ccc(cc1)I)N; C[C@H](c1ccc(cc1)I)N; C[CH](N)c1ccc(I)cc1; C[C@@H](N)c1ccc(I)c c1 |
(1~{R})-1-(4-iodophenyl)ethanamine |
| 12808 |  A1H0K |
1 | C7 H5 I N2 S | InChI=1S/C7H5IN2S/c8-4-1- 2-5-6(3-4)11-7(9)10-5/h1- 3H,(H2,9,10); WMKLSFIAHMBOTP-UHFFFAOYSA-N |
c1cc2c(cc1I)sc(n2)N; Nc1sc2cc(I)ccc2n1 | 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine |
| 12809 |  A1H0L |
1 | C10 H8 O2 S | InChI=1S/C10H8O2S/c11-10( 12)5-7-6-13-9-4-2-1-3-8(7 )9/h1-4,6H,5H2,(H,11,12); VFZQJKXVHYZXMM-UHFFFAOYSA-N |
c1ccc2c(c1)c(cs2)CC(=O)O; OC(=O)Cc1csc2c cccc12 |
2-(1-benzothiophen-3-yl)ethanoic acid |
| 12810 |  A1H0M |
1 | C7 H5 Br N2 S | InChI=1S/C7H5BrN2S/c8-4-1 -2-5-6(3-4)11-7(9)10-5/h1 -3H,(H2,9,10); VZEBSJIOUMDNLY-UHFFFAOYSA-N |
Nc1sc2cc(Br)ccc2n1; c1cc2c(cc1Br)sc(n2)N | 6-bromanyl-1,3-benzothiazol-2-amine |
| 12811 |  A1H0N |
1 | C8 H10 Br N | InChI=1S/C8H10BrN/c1-6(10 )7-2-4-8(9)5-3-7/h2-6H,10 H2,1H3/t6-/m1/s1; SOZMSEPDYJGBEK-ZCFIWIBFSA-N |
CC(c1ccc(cc1)Br)N; C[C@H](c1ccc(cc1)Br)N ; C[C@@H](N)c1ccc(Br)cc1; C[CH](N)c1ccc( Br)cc1 |
(1~{R})-1-(4-bromophenyl)ethanamine |
| 12812 |  A1H0P |
0 | C6 H12 O9 S | InChI=1S/C6H12O9S/c7-1-2- 3(8)5(15-16(11,12)13)4(9) 6(10)14-2/h2-10H,1H2,(H,1 1,12,13)/t2-,3-,4+,5+,6+/ m1/s1; HHRMGTRTCHNCRO-PQMKYFCFSA-N |
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O) O)OS(=O)(=O)O)O)O; OC[C@H]1O[C@H](O)[C@@ H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O; OC[C H]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH ]1O; C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O |
3-O-sulfo-alpha-D-mannopyranose; [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate |
| 12813 |  A1H0Z |
0 | C5 H13 O8 P | InChI=1S/C5H13O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h3-9H,1-2H2,(H2,10,11,1 2)/t3-,4+,5-/m0/s1; VJDOAZKNBQCAGE-LMVFSUKVSA-N |
C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O )O; OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O )=O; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH] (O)[CH](O)[CH](O)CO[P](O)(O)=O |
D-Ribitol-5-phosphate; [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] dihydrogen phosphate |
| 12814 |  A1H10 |
0 | C6 H10 O10 S | InChI=1S/C6H10O10S/c7-1-2 (8)4(16-17(12,13)14)6(11) 15-3(1)5(9)10/h1-4,6-8,11 H,(H,9,10)(H,12,13,14)/t1 -,2-,3-,4+,6+/m0/s1; COJBCAMFZDFGFK-AZLKCVHYSA-N |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C @@H]1([C@@H]([C@H](O[C@H]([C@@H]1OS(=O)( =O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[C H](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1 O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(= O)=O)C(O)=O |
2-O-sulfo-beta-D-glucopyranuronic acid; O2-SULFO-GLUCURONIC ACID; 2-O-sulfo-beta-D-glucuronic acid; 2-O-sulfo-D-glucuronic acid; 2-O-sulfo-glucuronic acid |
| 12815 |  A1H14 |
8 | C25 H24 N6 O2 | InChI=1S/C25H24N6O2/c1-2- 21(32)30-14-6-7-18(15-30) 31-25-22(24(26)27-16-28-2 5)23(29-31)17-10-12-20(13 -11-17)33-19-8-4-3-5-9-19 /h2-5,8-13,16,18H,1,6-7,1 4-15H2,(H2,26,27,28)/t18- /m0/s1; XYFPWWZEPKGCCK-SFHVURJKSA-N |
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH ]5CCCN(C5)C(=O)C=C; C=CC(=O)N1CCCC(C1)n2 c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; C =CC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4ccc(c c4)Oc5ccccc5)c(ncn3)N; Nc1ncnc2n(nc(c3cc c(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C =C |
Ibrutinib (unbound form); 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
| 12816 |  A1H17 |
1 | C16 H15 Cl2 N3 O4 S | InChI=1S/C16H15Cl2N3O4S/c 1-8-6-12(25-15(8)16(22)21 (2)3)26(23,24)20-11-5-4-9 (17)13-10(18)7-19-14(11)1 3/h4-7,19-20H,1-3H3; XQZSOWNOTOQJFP-UHFFFAOYSA-N |
CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl )c3c(Cl)c[nH]c23; Cc1cc(oc1C(=O)N(C)C)S( =O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl |
5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide; ethane |
| 12817 |  A1H18 |
1 | C21 H22 Cl2 N4 O5 S | InChI=1S/C21H22Cl2N4O5S/c 1-11-9-16(32-19(11)21(29) 27-7-5-12(6-8-27)20(28)24 -2)33(30,31)26-15-4-3-13( 22)17-14(23)10-25-18(15)1 7/h3-4,9-10,12,25-26H,5-8 H2,1-2H3,(H,24,28); IUAIKPCCBLHWMQ-UHFFFAOYSA-N |
Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O )Nc3ccc(c4c3[nH]cc4Cl)Cl; CNC(=O)C1CCN(C C1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c 4c(Cl)c[nH]c34 |
1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide |
| 12818 |  A1H1A |
1 | C20 H40 O23 P2 | InChI=1S/C20H40O23P2/c21- 1-7(24)13(28)9(26)5-38-45 (35,36)43-18-12(3-23)41-2 0(16(18)31)37-4-8(25)14(2 9)10(27)6-39-44(33,34)42- 17-11(2-22)40-19(32)15(17 )30/h7-32H,1-6H2,(H,33,34 )(H,35,36)/t7-,8-,9+,10+, 11+,12+,13-,14-,15+,16+,1 7+,18+,19+,20+/m0/s1; HIDLWJXKOHQXBH-VBFGRUPISA-N |
C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O )(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([ C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H] ([C@H](CO)O)O)O)O)O)O)O)O; C(C1C(C(C(O1) O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP( =O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O; OC[C@H ](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[ C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O) CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@ @H]2CO)O[C@@H]1CO; OC[CH](O)[CH](O)[CH]( O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O )[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O) [CH](O)O[CH]2CO)O[CH]1CO |
Haemophilus influenzae type b (Hib) DP2 oligosaccharide; [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 12819 |  A1H1I |
2 | C29 H29 Cl2 F N4 O4 | InChI=1S/C29H29Cl2FN4O4/c 1-34-29(38)25(14-20-6-3-2 -4-7-20)36(28(37)18-40-27 -10-8-22(30)16-24(27)31)1 2-5-13-39-26-11-9-23(32)1 5-21(26)17-35(34)19-33/h2 -4,6-11,15-16,19,25,33H,5 ,12-14,17-18H2,1H3/t25-/m 0/s1; NQCXTIOJRFEOCJ-VWLOTQADSA-N |
CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3) C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N; CN1N(Cc2 cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O) COc4ccc(Cl)cc4Cl)C=N; CN1C(=O)[C@@H](N(C CCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl) Cl)Cc4ccccc4; CN1C(=O)C(N(CCCOc2ccc(cc2C N1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4 |
(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one |
| 12820 |  A1H1J |
1 | C26 H26 Cl F N4 O3 | InChI=1S/C26H26ClFN4O3/c1 -31(32(18-29)16-21-13-8-1 4-22(27)24(21)28)25(33)23 (15-19-9-4-2-5-10-19)30-2 6(34)35-17-20-11-6-3-7-12 -20/h2-14,18,23,29H,15-17 H2,1H3,(H,30,34)/b29-18-/ t23-/m0/s1; BOZJGVNWUGIXOM-FVEJEDPZSA-N |
CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2cc ccc2)NC(=O)OCc3ccccc3; CN(N(Cc1cccc(Cl)c 1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccc cc3; CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc 2)N(Cc3cccc(c3F)Cl)C=N; [H]/N=C\N(Cc1ccc c(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O) OCc3ccccc3 |
(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate |
| 12821 |  A1H1K |
1 | C29 H34 Cl N5 O3 S | InChI=1S/C29H34ClN5O3S/c1 -29(2,3)25(33-26(36)24-11 -8-16-39-24)27(37)32-23(1 7-20-9-6-5-7-10-20)28(38) 34(4)35(19-31)18-21-12-14 -22(30)15-13-21/h5-16,19, 23,25,31H,17-18H2,1-4H3,( H,32,37)(H,33,36)/b31-19- /t23-,25+/m0/s1; KRDFOVBETAPJMT-JNNRUENRSA-N |
CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(C c2ccc(cc2)Cl)C=N)NC(=O)c3cccs3; [H]/N=C\ N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2 )NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3; CN( N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2 )NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C; CN (N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2 )NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C |
~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide |
| 12822 |  A1H1O |
1 | C42 H31 O5 P | InChI=1S/C42H31O5P/c43-41 -37-33-15-35(31-13-27-23- 9-21(25(27)11-29(31)33)17 -5-1-3-7-19(17)23)39(37)4 2(47-48(44,45)46)40-36-16 -34(38(40)41)30-12-26-22- 10-24(28(26)14-32(30)36)2 0-8-4-2-6-18(20)22/h1-8,1 1-14,21-24,33-36,43H,9-10 ,15-16H2,(H2,44,45,46)/t2 1-,22+,23+,24-,33-,34+,35 +,36-; HFERXAIYEUEWDE-FCODNRGNSA-N |
c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c 8c(c7O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)O P(=O)(O)O; Oc1c2[CH]3C[CH](c4cc5[CH]6C[C H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[ CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13cccc c%12%13)c%11cc9%10)c18; c1ccc2c(c1)[C@H] 3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c (c8c(c7O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H ]1C[C@H]2c2c1cccc2)OP(=O)(O)O; Oc1c2[C@H ]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c 5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c% 10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13) c%11cc9%10)c18 |
(1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol |
| 12823 |  A1H1S |
1 | C17 H12 N6 O S | InChI=1S/C17H12N6OS/c18-7 -12-15(10-1-3-11(24)4-2-1 0)13(8-19)17(23-16(12)20) 25-9-14-21-5-6-22-14/h1-6 ,24H,9H2,(H2,20,23)(H,21, 22); OFHKDLYFKPBXER-UHFFFAOYSA-N |
c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C #N)O; Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O )cc3)c1C#N |
2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile |
| 12824 |  A1H1V |
0 | C6 H10 O10 S | InChI=1S/C6H10O10S/c7-1-3 (16-17(12,13)14)2(8)6(11) 15-4(1)5(9)10/h1-4,6-8,11 H,(H,9,10)(H,12,13,14)/t1 -,2+,3-,4+,6+/m0/s1; DUBHWJMYQMPMAY-ZGFJKJOTSA-N |
[C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1C(=O) O)O)O)OS(=O)(=O)O)O; O[C@@H]1O[C@H]([C@@ H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(O)=O; C1(C(C(C(OC1C(=O)O)O)O)OS(=O)(=O)O)O; O [CH]1O[CH]([CH](O)[CH](O[S](O)(=O)=O)[CH ]1O)C(O)=O |
3-O-sulfo-alpha-L-idopyranuronic acid; O3-SULFO-GLUCURONIC ACID; 3-O-sulfo-alpha-L-iduronic acid; 3-O-sulfo-L-iduronic acid; 3-O-sulfo-iduronic acid |
| 12825 |  A1H20 |
3 | C19 H29 N7 O16 P2 | InChI=1S/C19H29N7O16P2/c2 0-6(19(32)33)1-9(27)25-17 -13(30)11(28)7(40-17)2-38 -43(34,35)42-44(36,37)39- 3-8-12(29)14(31)18(41-8)2 6-5-24-10-15(21)22-4-23-1 6(10)26/h4-8,11-14,17-18, 28-31H,1-3,20H2,(H,25,27) (H,32,33)(H,34,35)(H,36,3 7)(H2,21,22,23); IIHQVAIQZCEYCA-UHFFFAOYSA-N |
N[CH](CC(=O)N[CH]1O[CH](CO[P](O)(=O)O[P] (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4 c(N)ncnc34)[CH](O)[CH]1O)C(O)=O; N[C@H]( CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O) (=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3 cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)NC(=O)CC(C(=O)O)N)O )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H] ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C @@H]4[C@H]([C@H]([C@H](O4)NC(=O)C[C@@H]( C(=O)O)N)O)O)O)O)N |
(2~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid |
| 12826 |  A1H22 |
8 | C39 H80 O21 | InChI=1S/C39H80O21/c40-1- 4-43-7-10-46-13-16-49-19- 21-52-25-27-55-31-33-58-3 7-39(60-36-35-57-30-29-54 -24-23-51-18-15-48-12-9-4 5-6-3-42)38-59-34-32-56-2 8-26-53-22-20-50-17-14-47 -11-8-44-5-2-41/h39-42H,1 -38H2; PVDRPYVNUSQYRG-UHFFFAOYSA-N |
C(COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC CO)OCCOCCOCCOCCOCCOCCO)O; OCCOCCOCCOCCOC COCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOC COCCOCCO |
Glycerol ethoxylate; 2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
| 12827 |  A1H27 |
0 | C13 H12 N6 O2 | InChI=1S/C13H12N6O2/c1-18 -6-11(14-16-18)8-3-9(5-10 (4-8)13(20)21)12-7-19(2)1 7-15-12/h3-7H,1-2H3,(H,20 ,21); PDMVDNGDJJRIED-UHFFFAOYSA-N |
Cn1cc(nn1)c2cc(cc(c2)c3cn(C)nn3)C(O)=O; Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C |
3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid |
| 12828 |  A1H28 |
1 | C17 H16 Cl N5 O5 S | InChI=1S/C17H16ClN5O5S/c1 8-9-2-1-7(3-8(9)17(26)27) 29-4-10-12(24)13(25)16(28 -10)23-6-22-11-14(19)20-5 -21-15(11)23/h1-3,5-6,10, 12-13,16,24-25H,4H2,(H,26 ,27)(H2,19,20,21)/t10-,12 -,13-,16-/m1/s1; GDDRINPKJGQIPH-XNIJJKJLSA-N |
c1cc(c(cc1SC[C@@H]2[C@H]([C@H]([C@@H](O2 )n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; c1cc(c(cc 1SCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O) Cl; Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc(C l)c(c4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)= O)[C@@H](O)[C@H]3O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid |
| 12829 |  A1H29 |
1 | C14 H18 N8 O3 S | InChI=1S/C14H18N8O3S/c15- 12-9-13(17-5-16-12)22(6-1 8-9)14-11(24)10(23)8(25-1 4)4-26-2-1-7-3-19-21-20-7 /h3,5-6,8,10-11,14,23-24H ,1-2,4H2,(H2,15,16,17)(H, 19,20,21); WYIUJTAPUMGPDU-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn 4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O; c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H ](O2)n3cnc4c3ncnc4N)O)O; c1c(nn[nH]1)CCS CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol |
| 12830 |  A1H2A |
8 | C16 H25 N4 O10 P2 S | InChI=1S/C16H24N4O10P2S/c 1-4-16(23,15(21)22)14-20( 8-11-7-18-10(3)19-13(11)1 7)9(2)12(33-14)5-6-29-32( 27,28)30-31(24,25)26/h7,2 3H,4-6,8H2,1-3H3,(H5-,17, 18,19,21,22,24,25,26,27,2 8)/p+1/t16-/m1/s1; FMOBPODOIDIUAY-MRXNPFEDSA-O |
CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O) C)Cc2cnc(nc2N)C)(C(=O)O)O; CC[C@](O)(C(O )=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[ n+]1Cc2cnc(C)nc2N; CC[C@@](c1[n+](c(c(s1 )CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)( C(=O)O)O; CC[C](O)(C(O)=O)c1sc(CCO[P](O) (=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid; Ketobutyryl-thiamine diphosphate |
| 12831 |  A1H2C |
1 | C23 H22 F3 N2 O2 P | InChI=1S/C23H22F3N2O2P/c1 -31(2,30)20-6-4-3-5-16(20 )13-17(14-27)21(29)28-15- 22(11-12-22)18-7-9-19(10- 8-18)23(24,25)26/h3-10,13 H,11-12,15H2,1-2H3,(H,28, 29); OMAUAIOHGJMUIU-UHFFFAOYSA-N |
C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2 )c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1C= C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F; C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(C C2)c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1 /C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)( F)F |
(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide |
| 12832 |  A1H2D |
0 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c12-9 (11(14)15)5-7-6-13-10-4-2 -1-3-8(7)10/h1-4,7,9,13H, 5-6,12H2,(H,14,15)/t7-,9+ /m1/s1; SPHNJDOWMOXSMT-APPZFPTMSA-N |
N[C@@H](C[C@@H]1CNc2ccccc12)C(O)=O; c1cc c2c(c1)[C@@H](CN2)C[C@@H](C(=O)O)N; N[CH ](C[CH]1CNc2ccccc12)C(O)=O; c1ccc2c(c1)C (CN2)CC(C(=O)O)N |
(2~{S})-2-azanyl-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]propanoic acid |
| 12833 |  A1H2E |
0 | C17 H24 N4 O3 P | InChI=1S/C17H23N4O3P/c18- 16(12-7-13-21-17(19)20)25 (22,23-14-8-3-1-4-9-14)24 -15-10-5-2-6-11-15/h1-6,8 -11,16H,7,12-13,18H2,(H4, 19,20,21)/p+1/t16-/m1/s1; HAWUDUJVQROPQS-MRXNPFEDSA-O |
N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1) Oc2ccccc2; c1ccc(cc1)OP(=O)(C(CCCNC(=[NH 2+])N)N)Oc2ccccc2; c1ccc(cc1)OP(=O)([C@H ](CCCNC(=[NH2+])N)N)Oc2ccccc2; N[C@@H](C CCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2cccc c2 |
1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine |
| 12834 |  A1H2F |
4 | C47 H50 Cl N9 O3 | InChI=1S/C47H50ClN9O3/c1- 30-52-53-46-47(20-21-47)5 1-43(32-10-13-35(48)14-11 -32)38-26-33(12-15-40(38) 57(30)46)34-27-49-55(28-3 4)23-6-4-2-3-5-22-54-24-1 8-31(19-25-54)36-8-7-9-37 -39(36)29-56(45(37)60)41- 16-17-42(58)50-44(41)59/h 7-15,26-28,31,41H,2-6,16- 25,29H2,1H3,(H,50,58,59)/ t41-/m0/s1; SDKKICDYRHTFNX-RWYGWLOXSA-N |
Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc 5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(C c89)[CH]%10CCC(=O)NC%10=O)c6; Cc1nnc2n1- c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c 6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)C1CC C(=O)NC1=O; Cc1nnc2n1-c3ccc(cc3C(=NC24CC 4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7 )c8cccc9c8CN(C9=O)[C@H]1CCC(=O)NC1=O; Cc 1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5) c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc8 9)[C@H]%10CCC(=O)NC%10=O)c6 |
(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
| 12835 |  A1H2H |
0 | C9 H9 F N2 O4 | InChI=1S/C9H9FN2O4/c10-6- 3-5(4-7(11)9(13)14)1-2-8( 6)12(15)16/h1-3,7H,4,11H2 ,(H,13,14)/t7-/m0/s1; RNFDTNUXJMFIMQ-ZETCQYMHSA-N |
N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)F)[N+](=O)[O -]; c1cc(c(cc1CC(C(=O)O)N)F)[N+](=O)[O-] ; N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O )=O |
(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid |
| 12836 |  A1H2I |
0 | C11 H12 N2 O4 | InChI=1S/C11H12N2O4/c12-8 (11(16)17)4-7-6-3-5(14)1- 2-9(6)13-10(7)15/h1-3,7-8 ,14H,4,12H2,(H,13,15)(H,1 6,17)/t7-,8-/m0/s1; IXNGTLBBIIEEIO-YUMQZZPRSA-N |
c1cc2c(cc1O)[C@@H](C(=O)N2)C[C@@H](C(=O) O)N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N; N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N [C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O |
(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
| 12837 |  A1H2J |
2 | C16 H14 Cl2 N6 O4 | InChI=1S/C16H14Cl2N6O4/c1 -6(2)8-5-11(21-22-14(8)25 )28-12-9(17)3-7(4-10(12)1 8)24-16(27)20-15(26)13(19 )23-24/h3-6H,1-2H3,(H2,19 ,23)(H,22,25)(H,20,26,27); YZZBNKVFMULQCU-UHFFFAOYSA-N |
CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O) NC(=O)C(=N3)N)Cl; CC(C)C1=CC(=NNC1=O)Oc2 c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O |
6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione |
| 12838 |  A1H2K |
24 | C20 H38 O4 | InChI=1S/C20H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-19(22 )17-21/h10-11,19,21-22H,2 -9,12-18H2,1H3/b11-10+/t1 9-/m0/s1; XTALOCBNHVPVKU-VYENPZKTSA-N |
CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCC C/C=C/CCCCCC(=O)OC[C@H](CO)O; CCCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C CCCCC(=O)OC[C@@H](O)CO |
7.10 monoacylglycerol (S-form); [(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate |
| 12839 |  A1H2W |
1 | C23 H29 N7 O | InChI=1S/C23H29N7O/c1-14- 10-15(2)12-16(11-14)26-23 -25-9-8-19(28-23)20-13-21 (30(3)29-20)22(31)27-18-7 -5-4-6-17(18)24/h8-13,17- 18H,4-7,24H2,1-3H3,(H,27, 31)(H,25,26,28)/t17-,18+/ m1/s1; DEYILQIXALFSOO-MSOLQXFVSA-N |
Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O) NC4CCCCC4N)C; Cn1nc(cc1C(=O)N[C@H]2CCCC[ C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3; Cc1cc( cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)N[C@H] 4CCCC[C@H]4N)C; Cn1nc(cc1C(=O)N[CH]2CCCC [CH]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3 |
N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
| 12840 |  A1H2X |
2 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 3,5-8,10-11H,1H2/t2-,3+,5 +,6+/m1/s1; APIQNBNBIICCON-PUZYILPLSA-N |
OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O; C(C1C (C(=O)C(C(O1)O)O)O)O; C([C@@H]1[C@H](C(= O)[C@H]([C@H](O1)O)O)O)O |
(2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one |
| 12841 |  A1H2Y |
1 | C23 H29 N7 O3 | InChI=1S/C23H29N7O3/c1-15 (14-30-8-5-9-30)25-22(31) 21-13-20(28-29(21)2)19-6- 7-24-23(27-19)26-16-10-17 (32-3)12-18(11-16)33-4/h6 -7,10-13,15H,5,8-9,14H2,1 -4H3,(H,25,31)(H,24,26,27 )/t15-/m0/s1; YLCFOHVAOBLAIK-HNNXBMFYSA-N |
COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@ H](C)CN4CCC4)cc(OC)c1; CC(CN1CCC1)NC(=O) c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC; C Oc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH]( C)CN4CCC4)cc(OC)c1; C[C@@H](CN1CCC1)NC(= O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC |
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide; ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
| 12842 |  A1H36 |
7 | C6 H11 N O2 | InChI=1S/C6H11NO2/c8-6-4- 1-7-2-5(6)9-3-4/h4-8H,1-3 H2/t4-,5-,6+/m1/s1; TWEISKJFQUHRBG-PBXRRBTRSA-N |
C1[C@@H]2CO[C@@H]([C@H]2O)CN1; C1C2COC(C 2O)CN1; O[C@H]1[C@@H]2CNC[C@H]1OC2; O[CH ]1[CH]2CNC[CH]1OC2 |
(1~{R},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol; ADG-IF (3,6-anhydro-D-galacto-isofagomine) |
| 12843 |  A1H37 |
4 | C6 H9 F O3 | InChI=1S/C6H9FO3/c7-3-1-9 -4-2-10-6(3)5(4)8/h3-6,8H ,1-2H2/t3-,4+,5-,6+/m0/s1; BIAPWCHZUDCPBP-BGPJRJDNSA-N |
C1[C@@H]2[C@@H]([C@H](O1)[C@H](CO2)F)O; C1C2C(C(O1)C(CO2)F)O; O[CH]1[CH]2CO[CH]1 [CH](F)CO2; O[C@H]1[C@H]2CO[C@@H]1[C@@H] (F)CO2 |
(1~{R},4~{S},5~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol; 1,2-diF-ADG; 3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride |
| 12844 |  A1H38 |
8 | C6 H11 N O3 | InChI=1S/C6H11NO3/c8-4-1- 7-3-2-10-6(4)5(3)9/h3-9H, 1-2H2; WVZIAVGWQFETLH-UHFFFAOYSA-N |
O[C@@H]1CN[C@@H]2CO[C@@H]1[C@H]2O; O[CH] 1CN[CH]2CO[CH]1[CH]2O; C1C(C2C(C(N1)CO2) O)O; C1[C@@H]([C@@H]2[C@H]([C@H](N1)CO2) O)O |
(1~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol; AD-DGJ; 3,6-anhydro-D-1-deoxygalactonojirimycin |
| 12845 |  A1H39 |
5 | C6 H10 O4 | InChI=1S/C6H10O4/c7-3-1-9 -4-2-10-6(3)5(4)8/h3-8H,1 -2H2/t3-,4+,5-,6+/m0/s1; YOSORPVRDQOTPQ-BGPJRJDNSA-N |
C1[C@@H]([C@@H]2[C@H]([C@H](O1)CO2)O)O; O[C@H]1CO[C@@H]2CO[C@H]1[C@H]2O; O[CH]1C O[CH]2CO[CH]1[CH]2O; C1C(C2C(C(O1)CO2)O) O |
(1~{R},4~{S},5~{R},8~{S})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol; ADG (3,6-anhydro-D-galactose) |
| 12846 |  A1H3A |
1 | C18 H18 Cl N5 O5 S | InChI=1S/C18H18ClN5O5S/c1 9-10-2-1-8(3-9(10)18(27)2 8)4-30-5-11-13(25)14(26)1 7(29-11)24-7-23-12-15(20) 21-6-22-16(12)24/h1-3,6-7 ,11,13-14,17,25-26H,4-5H2 ,(H,27,28)(H2,20,21,22)/t 11-,13-,14-,17-/m1/s1; LWRXIEBTUHHZRW-LSCFUAHRSA-N |
c1cc(c(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O )O)C(=O)O)Cl; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@ H]3O; c1cc(c(cc1CSC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; Nc 1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c 4)C(O)=O)[CH](O)[CH]3O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid |
| 12847 |  A1H3B |
1 | C24 H23 N5 O6 S | InChI=1S/C24H23N5O6S/c25- 21-18-22(27-10-26-21)29(1 1-28-18)23-20(32)19(31)17 (35-23)9-36-8-12-5-14(7-1 5(6-12)24(33)34)13-1-3-16 (30)4-2-13/h1-7,10-11,17, 19-20,23,30-32H,8-9H2,(H, 33,34)(H2,25,26,27); PZWOIOSYCOECFR-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCc4cc(c c(c4)c5ccc(O)cc5)C(O)=O)[C@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c 4)c5ccc(O)cc5)C(O)=O)[CH](O)[CH]3O; c1cc (ccc1c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4c nc5c4ncnc5N)O)O)O; c1cc(ccc1c2cc(cc(c2)C (=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4 cnc5c4ncnc5N)O)O)O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid |
| 12848 |  A1H3C |
1 | C24 H23 N5 O5 S | InChI=1S/C24H23N5O5S/c25- 21-18-22(27-11-26-21)29(1 2-28-18)23-20(31)19(30)17 (34-23)10-35-9-13-6-7-15( 16(8-13)24(32)33)14-4-2-1 -3-5-14/h1-8,11-12,17,19- 20,23,30-31H,9-10H2,(H,32 ,33)(H2,25,26,27); UYWKUMPLJFKERM-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3) n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH] 3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH ](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O) [C@@H]3O; c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[ C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc 5N)O)O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid |
| 12849 |  A1H3D |
1 | C18 H19 N5 O5 S | InChI=1S/C18H19N5O5S/c19- 15-12-16(21-7-20-15)23(8- 22-12)17-14(25)13(24)11(2 8-17)6-29-5-9-2-1-3-10(4- 9)18(26)27/h1-4,7-8,11,13 -14,17,24-25H,5-6H2,(H,26 ,27)(H2,19,20,21); FRBGIZZDIAVFAN-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc( c4)C(O)=O)[C@H](O)[C@@H]3O; c1cc(cc(c1)C (=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]( [C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n( cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH ](O)[CH]3O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid |
| 12850 |  A1H3E |
1 | C21 H23 N5 O6 S | InChI=1S/C21H23N5O6S/c22- 18-15-19(24-9-23-18)26(10 -25-15)20-17(29)16(28)14( 32-20)8-33-7-12-4-11(2-1- 3-27)5-13(6-12)21(30)31/h 1-2,4-6,9-10,14,16-17,20, 27-29H,3,7-8H2,(H,30,31)( H2,22,23,24)/b2-1+/t14-,1 6-,17-,20-/m1/s1; HVLWKBDZYHPIQO-FEIMRTCESA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(C=CCO )cc(c4)C(O)=O)[CH](O)[CH]3O; c1c(cc(cc1/ C=C/CO)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@ H](O2)n3cnc4c3ncnc4N)O)O; c1c(cc(cc1C=CC O)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O) O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc (\C=C\CO)cc(c4)C(O)=O)[C@@H](O)[C@H]3O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid |
| 12851 |  A1H3G |
0 | C10 H15 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 9-8-10(13-3-12-9)15(4-14- 8)7-1-5(16)6(21-7)2-20-22 (17,18)19/h3-7,16H,1-2H2, (H2,11,12,13)(H2,17,18,19 )/p+1/t5-,6+,7+/m0/s1; KHWCHTKSEGGWEX-RRKCRQDMSA-O |
Nc1[nH+]cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H ](CO[P](O)(O)=O)O3; Nc1[nH+]cnc2n(cnc12) [CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; c1[n H+]c(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3 )COP(=O)(O)O)O)N; c1[nH+]c(c2c(n1)n(cn2) C3CC(C(O3)COP(=O)(O)O)O)N |
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1) |
| 12852 |  A1H3S |
1 | C15 H12 N2 O | InChI=1S/C15H12N2O/c1-2-4 -13(5-3-1)18-14-8-6-12(7- 9-14)15-10-16-11-17-15/h1 -11H,(H,16,17); XTRKXONZZLYWMT-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)c3cnc[nH]3; [nH]1cn cc1c2ccc(Oc3ccccc3)cc2 |
5-(4-phenoxyphenyl)-1~{H}-imidazole; LIPID FRAGMENT |
| 12853 |  A1H3T |
1 | C29 H27 N3 O4 | InChI=1S/C29H27N3O4/c33-2 9(34)23-5-1-20(2-6-23)16- 31-18-25-15-24(31)19-32(2 5)17-21-3-9-26(10-4-21)36 -27-11-7-22(8-12-27)28-30 -13-14-35-28/h1-14,24-25H ,15-19H2,(H,33,34)/t24-,2 5-/m0/s1; GERJIEKMNDGSCS-DQEYMECFSA-N |
OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5 ccc(cc5)c6occn6)cc4)cc1; c1cc(ccc1CN2C[C @@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6n cco6)C(=O)O; OC(=O)c1ccc(CN2C[C@@H]3C[C@ H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1; c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc( cc5)c6ncco6)C(=O)O |
4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid; CTX-4430 |
| 12854 |  A1H3U |
1 | C19 H21 N5 O2 | InChI=1S/C19H21N5O2/c25-1 6-6-9-24(10-7-16)13-15-2- 3-17(12-20-15)26-19-4-1-1 4(11-21-19)18-5-8-22-23-1 8/h1-5,8,11-12,16,25H,6-7 ,9-10,13H2,(H,22,23); UZAUVYWHEDBLBM-UHFFFAOYSA-N |
OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4) cn2; c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4C CC(CC4)O |
1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol; LIPID FRAGMENT |
| 12855 |  A1H3V |
1 | C8 H13 N O5 | InChI=1S/C8H13NO5/c10-2-3 -1-4-5(7(12)6(3)11)9-8(13 )14-4/h3-7,10-12H,1-2H2,( H,9,13)/t3-,4+,5+,6-,7-/m 1/s1; MSEYXKZOSYTDQB-VOQCIKJUSA-N |
C1C(C(C(C2C1OC(=O)N2)O)O)CO; C1[C@@H]([C @H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO; OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O; OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O) [C@@H]1O |
(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one; alpha-1,2-cyclophellitol analogue |
| 12856 |  A1H40 |
6 | C8 H6 N4 O2 | InChI=1S/C8H6N4O2/c13-8(1 4)6-3-1-2-5(4-6)7-9-11-12 -10-7/h1-4H,(H,13,14)(H,9 ,10,11,12); MIERACSHCALJOM-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2[nH]nnn2; c1cc(cc(c1)C (=O)O)c2[nH]nnn2 |
3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid |
| 12857 |  A1H41 |
4 | C28 H27 N5 O2 | InChI=1S/C28H27N5O2/c1-35 -23-7-3-5-21(15-23)20-4-2 -6-22(14-20)32-28(34)33-1 2-10-19(11-13-33)26-25-24 (18-8-9-18)16-29-27(25)31 -17-30-26/h2-7,10,14-18H, 8-9,11-13H2,1H3,(H,32,34) (H,29,30,31); ZEVYGJZIWQEHME-UHFFFAOYSA-N |
COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c 4c5c(c[nH]c5ncn4)C6CC6; COc1cccc(c1)c2cc cc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6) c45)c2 |
4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide |
| 12858 |  A1H45 |
0 | C11 H12 N2 O4 | InChI=1S/C11H12N2O4/c12-8 (11(16)17)4-7-6-3-5(14)1- 2-9(6)13-10(7)15/h1-3,7-8 ,14H,4,12H2,(H,13,15)(H,1 6,17)/t7-,8+/m1/s1; IXNGTLBBIIEEIO-SFYZADRCSA-N |
c1cc2c(cc1O)[C@H](C(=O)N2)C[C@@H](C(=O)O )N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N; N [CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N[ C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O |
(2~{S})-2-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
| 12859 |  A1H48 |
1 | C28 H28 N8 O2 | InChI=1S/C28H28N8O2/c1-17 (36-27-24(26(29)31-16-32- 27)25(34-36)20-11-21(37)1 3-30-12-20)22-14-33-35(15 -18-7-3-2-4-8-18)28(38)23 (22)19-9-5-6-10-19/h2-4,7 -8,11-14,16-17,19,37H,5-6 ,9-10,15H2,1H3,(H2,29,31, 32)/t17-/m0/s1; DRNLTPZVKYHLED-KRWDZBQOSA-N |
C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C (C5CCCC5)C(=O)N(Cc6ccccc6)N=C4; CC(C1=C( C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4 )c6cc(cnc6)O)c(ncn5)N; C[C@@H](C1=C(C(=O )N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6c c(cnc6)O)c(ncn5)N; C[C@H](n1nc(c2cncc(O) c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6c cccc6)N=C4 |
5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one |
| 12860 |  A1H4A |
8 | C35 H37 F3 N6 O7 S | InChI=1S/C35H37F3N6O7S/c1 -23-7-8-24(20-28(23)35(36 ,37)38)27-19-25(34(47)48) 21-42-22-29(40-31(27)42)3 3(46)44-14-13-43(52(49,50 )26-5-3-2-4-6-26)11-9-30( 44)32(45)39-10-12-41-15-1 7-51-18-16-41/h2-8,19-22, 30H,9-18H2,1H3,(H,39,45)( H,47,48)/t30-/m0/s1; CYRHEZSFDUZNDQ-PMERELPUSA-N |
Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O) N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(= O)c6ccccc6)C(O)=O; Cc1ccc(cc1C(F)(F)F)c2 cc(cn3c2nc(c3)C(=O)N4CCN(CCC4C(=O)NCCN5C COCC5)S(=O)(=O)c6ccccc6)C(=O)O; Cc1ccc(c c1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CC [C@H]4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6 )C(=O)O; Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(n c23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[ S](=O)(=O)c6ccccc6)C(O)=O |
8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid; LIPID FRAGMENT |
| 12861 |  A1H4B |
1 | C23 H22 N6 O5 S | InChI=1S/C23H22N6O5S/c24- 20-17-21(27-10-26-20)29(1 1-28-17)22-19(31)18(30)16 (34-22)9-35-8-12-4-14(6-1 5(5-12)23(32)33)13-2-1-3- 25-7-13/h1-7,10-11,16,18- 19,22,30-31H,8-9H2,(H,32, 33)(H2,24,26,27)/t16-,18- ,19-,22-/m1/s1; BFTUQZBFLLCUQV-WGQQHEPDSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4 )c5cccnc5)C(O)=O)[CH](O)[CH]3O; c1cc(cnc 1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H ]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cc cnc5)C(O)=O)[C@@H](O)[C@H]3O; c1cc(cnc1) c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4 ncnc5N)O)O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid; 3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid |
| 12862 |  A1H4C |
1 | C24 H23 N5 O6 S | InChI=1S/C24H23N5O6S/c25- 21-18-22(27-10-26-21)29(1 1-28-18)23-20(32)19(31)17 (35-23)9-36-8-12-4-14(6-1 5(5-12)24(33)34)13-2-1-3- 16(30)7-13/h1-7,10-11,17, 19-20,23,30-32H,8-9H2,(H, 33,34)(H2,25,26,27)/t17-, 19-,20-,23-/m1/s1; AZOYKQRHBFYEDX-ZDXOVATRSA-N |
c1cc(cc(c1)O)c2cc(cc(c2)C(=O)O)CSCC3C(C( C(O3)n4cnc5c4ncnc5N)O)O; c1cc(cc(c1)O)c2 cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C @@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cn c12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccc(O)c5 )C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[ C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccc(O)c5)C (O)=O)[C@@H](O)[C@H]3O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid; 5-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-3'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid |
| 12863 |  A1H4D |
1 | C21 H21 N7 O5 S | InChI=1S/C21H21N7O5S/c22- 18-15-19(25-8-24-18)28(10 -26-15)20-17(30)16(29)14( 33-20)7-34-6-11-3-12(21(3 1)32)5-13(4-11)27-2-1-23- 9-27/h1-5,8-10,14,16-17,2 0,29-30H,6-7H2,(H,31,32)( H2,22,24,25); YCJODFCZOYGSRH-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4 )C(O)=O)n5ccnc5)[CH](O)[CH]3O; Nc1ncnc2n (cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)C(O)= O)n5ccnc5)[C@H](O)[C@@H]3O; c1cn(cn1)c2c c(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@ @H](O3)n4cnc5c4ncnc5N)O)O; c1cn(cn1)c2cc (cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc 5N)O)O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid; 3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(1H-imidazol-1-yl)benzoic acid |
| 12864 |  A1H4E |
2 | C16 H22 F3 N3 O2 | InChI=1S/C16H22F3N3O2/c1- 11-10-24-7-6-21(11)12-8-1 4(20-15(23)9-12)22-5-3-2- 4-13(22)16(17,18)19/h9,11 ,13H,2-8,10H2,1H3/t11-,13 -/m1/s1; OTYQZXVFPRVZKW-DGCLKSJQSA-N |
C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C (F)(F)F; C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N 3CCCC[C@@H]3C(F)(F)F; CC1COCCN1C2=CC(=O) N=C(C2)N3CCCCC3C(F)(F)F |
4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one |
| 12865 |  A1H4F |
0 | C21 H31 N3 O7 | InChI=1S/C21H31N3O7/c1-13 (25)31-20-17(23-11-18(20) 26)10-14-5-7-15(8-6-14)30 -12-19(27)24-16(21(28)29) 4-2-3-9-22/h5-8,16-18,20, 23,26H,2-4,9-12,22H2,1H3, (H,24,27)(H,28,29)/t16-,1 7+,18-,20-/m0/s1; IZMYQNBWNCVEHB-DMUMMCEESA-N |
CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2) OCC(=O)N[C@@H](CCCCN)C(=O)O)O; CC(=O)OC1 C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O) O; CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC( =O)N[CH](CCCCN)C(O)=O)cc2; CC(=O)O[C@@H] 1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H] (CCCCN)C(O)=O)cc2 |
(2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
| 12866 |  A1H4G |
2 | C24 H25 Cl N8 | InChI=1S/C24H25ClN8/c1-15 -17(13-32-6-4-26-5-7-32)8 -22-24(30-15)19(11-27-22) 18-2-3-21-20(23(18)25)14- 33(31-21)12-16-9-28-29-10 -16/h2-3,8-11,14,26-27H,4 -7,12-13H2,1H3,(H,28,29); BQVYWLIGMKFZMH-UHFFFAOYSA-N |
Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4 )Cc5c[nH]nc5)CN6CCNCC6; Cc1nc2c([nH]cc2c 3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6 |
3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine |
| 12867 |  A1H4H |
2 | C21 H22 Cl N7 | InChI=1S/C21H22ClN7/c1-28 -10-16-17(27-28)5-4-14(19 (16)22)15-8-25-21-20(15)2 4-9-18(26-21)29-12-2-3-13 (29)7-11(23)6-12/h4-5,8-1 3H,2-3,6-7,23H2,1H3,(H,25 ,26)/t11-,12+,13-; XRNTZAQBJAFMBB-CLLJXQQHSA-N |
Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5 [C@@H]6CC[C@H]5C[C@@H](N)C6; Cn1cc2c(n1) ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5C6CCC5CC(C6 )N; Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n 4)N5[C@@H]6CC[C@H]5CC(C6)N; Cn1cc2c(Cl)c (ccc2n1)c3c[nH]c4nc(cnc34)N5[CH]6CC[CH]5 C[CH](N)C6 |
(1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine |
| 12868 |  A1H4I |
2 | C9 H10 N2 O2 S | InChI=1S/C9H10N2O2S/c1-14 (12,13)11-8-4-2-3-7-5-6-1 0-9(7)8/h2-6,10-11H,1H3; MEWQFKSUHJZGCA-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc2c1[nH]cc2; C[S](=O)(=O )Nc1cccc2cc[nH]c12 |
N-(1H-indol-7-yl)methanesulfonamide |
| 12869 |  A1H4J |
2 | C9 H7 Cl N2 | InChI=1S/C9H7ClN2/c10-8-3 -1-7(2-4-8)9-5-6-11-12-9/ h1-6H,(H,11,12); HLCXWJKNVWWWOF-UHFFFAOYSA-N |
Clc1ccc(cc1)c2cc[nH]n2; c1cc(ccc1c2cc[nH ]n2)Cl |
3-(4-chlorophenyl)-1H-pyrazole |
| 12870 |  A1H4K |
2 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-9- 3-5-16-10-6-11(18-12(9)10 )13(19)17-8-2-1-4-15-7-8/ h1-5,7H,6H2,(H2,14,16)(H, 17,19); WZTIBBQJLYUYSO-UHFFFAOYSA-N |
c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N; Nc1cc nc2CC(=Nc12)C(=O)Nc3cccnc3 |
7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide |
| 12871 |  A1H4L |
2 | C7 H7 N3 | InChI=1S/C7H7N3/c8-7-2-1- 5-6(10-7)3-4-9-5/h1-4,9H, (H2,8,10); NOEYQOAKBMZXFX-UHFFFAOYSA-N |
Nc1ccc2[nH]ccc2n1; c1cc(nc2c1[nH]cc2)N | 1H-pyrrolo[3,2-b]pyridin-5-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 12872 |  A1H4M |
2 | C7 H7 N3 | InChI=1S/C7H7N3/c8-5-1-3- 9-6-2-4-10-7(5)6/h1-4,10H ,(H2,8,9); MNDKWHJWSWYUKL-UHFFFAOYSA-N |
Nc1ccnc2cc[nH]c12; c1c[nH]c2c1nccc2N | 1H-pyrrolo[3,2-b]pyridin-7-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 12873 |  A1H4N |
2 | C4 H3 Cl2 N3 | InChI=1S/C4H3Cl2N3/c5-2-1 -8-4(7)3(6)9-2/h1H,(H2,7, 8); AMRVETKYGCRGPJ-UHFFFAOYSA-N |
Nc1ncc(Cl)nc1Cl; c1c(nc(c(n1)N)Cl)Cl | 3,5-bis(chloranyl)pyrazin-2-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 12874 |  A1H4O |
2 | C19 H20 Cl2 N4 | InChI=1S/C19H20Cl2N4/c1-1 9(22)5-7-25(8-6-19)12-9-1 6-18(24-10-12)14(11-23-16 )13-3-2-4-15(20)17(13)21/ h2-4,9-11,23H,5-8,22H2,1H 3; SNJYYFZIOCXQLC-UHFFFAOYSA-N |
CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c 4Cl)c2; CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cc cc(c4Cl)Cl)nc2)N |
1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine |
| 12875 |  A1H4P |
2 | C13 H10 N2 | InChI=1S/C13H10N2/c1-2-5- 10(6-3-1)11-9-15-12-7-4-8 -14-13(11)12/h1-9,15H; DXJFWRGMIGRYFA-UHFFFAOYSA-N |
c1ccc(cc1)c2c[nH]c3c2nccc3; [nH]1cc(c2cc ccc2)c3ncccc13 |
3-phenyl-1H-pyrrolo[3,2-b]pyridine |
| 12876 |  A1H4Q |
2 | C18 H19 Cl N4 O2 S | InChI=1S/C18H19ClN4O2S/c1 -22-11-16(19)15-3-2-4-17( 18(15)22)21-26(24,25)23-9 -13-6-5-12(8-20)7-14(13)1 0-23/h2-7,11,21H,8-10,20H 2,1H3; SYYJMVYSNRQKME-UHFFFAOYSA-N |
Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C 3)CN)Cl; Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3C c4ccc(CN)cc4C3)c12 |
5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide |
| 12877 |  A1H4R |
2 | C16 H15 Cl2 N3 | InChI=1S/C16H15Cl2N3/c17- 13-5-1-4-11(15(13)18)12-9 -20-14-7-10(3-2-6-19)8-21 -16(12)14/h1,4-5,7-9,20H, 2-3,6,19H2; KUEONYYDILYQIB-UHFFFAOYSA-N |
NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1; c1 cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN |
3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine |
| 12878 |  A1H4S |
2 | C19 H20 Cl2 N4 | InChI=1S/C19H20Cl2N4/c1-1 2-13(11-25-7-5-22-6-8-25) 9-17-19(24-12)15(10-23-17 )14-3-2-4-16(20)18(14)21/ h2-4,9-10,22-23H,5-8,11H2 ,1H3; SSRQTWWMQTYMFK-UHFFFAOYSA-N |
Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4 CCNCC4; Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc 1CN4CCNCC4 |
3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine |
| 12879 |  A1H4T |
2 | C20 H20 Cl2 N4 | InChI=1S/C20H20Cl2N4/c21- 17-3-1-2-15(19(17)22)16-1 0-24-18-8-14(9-25-20(16)1 8)26-12-4-5-13(26)7-11(23 )6-12/h1-3,8-13,24H,4-7,2 3H2/t11-,12-,13+; MILWHDOMDJSFNB-XYYAHUGASA-N |
c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5 CCC4CC(C5)N; N[CH]1C[CH]2CC[CH](C1)N2c3c nc4c([nH]cc4c5cccc(Cl)c5Cl)c3; N[C@H]1C[ C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc (Cl)c5Cl)c3; c1cc(c(c(c1)Cl)Cl)c2c[nH]c3 c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N |
(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine |
| 12880 |  A1H4Y |
1 | C28 H37 N5 O | InChI=1S/C28H37N5O/c1-3-4 -6-11-20-14-15-23-22(18-2 0)24(21-12-7-5-8-13-21)25 (27-30-32-33-31-27)26(29- 23)28(19-34-2)16-9-10-17- 28/h5,7-8,12-13,20H,3-4,6 ,9-11,14-19H2,1-2H3,(H,30 ,31,32,33)/t20-/m0/s1; OGYHUAQNUJEKHA-FQEVSTJZSA-N |
CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH ]nnn4)c5ccccc5)C1; CCCCC[CH]1CCc2nc(c(c3 [nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC; C CCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4c cccc4)C5(CCCC5)COC; CCCCC[C@H]1CCc2c(c(c (c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C 1 |
(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline |
| 12881 |  A1H52 |
3 | C20 H38 O4 | InChI=1S/C20H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-19(22 )17-21/h10-11,19,21-22H,2 -9,12-18H2,1H3/b11-10+/t1 9-/m1/s1; XTALOCBNHVPVKU-GNISGLHKSA-N |
CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)CO; CC CCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C CCCCC(=O)OC[C@@H](CO)O |
7.10 monoacylglycerol (R-form); [(2R)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate |
| 12882 |  A1H55 |
1 | C24 H24 Cl2 N4 O5 S2 | InChI=1S/C24H24Cl2N4O5S2/ c1-36(32,33)28-21-4-2-3-1 7(13-21)24(31)27-20-5-7-2 3(8-6-20)37(34,35)30-11-9 -29(10-12-30)22-15-18(25) 14-19(26)16-22/h2-8,13-16 ,28H,9-12H2,1H3,(H,27,31); MDKRLDWZVFMEJO-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(= O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl; C[S](= O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O) (=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4 |
~{N}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide |
| 12883 |  A1H56 |
6 | C34 H41 N7 O5 S | InChI=1S/C34H41N7O5S/c1-2 3-27(28-8-5-10-30(24(28)2 )41-34(44)32-14-12-26(22- 38-32)20-36-17-18-42)7-4- 9-29(23)40-33(43)31-13-11 -25(21-37-31)19-35-15-6-1 6-39-47(3,45)46/h4-5,7-14 ,21-22,35-36,39,42H,6,15- 20H2,1-3H3,(H,40,43)(H,41 ,44); DLMVYWVXLURSSE-UHFFFAOYSA-N |
Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(N C(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C; C c1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O) C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO |
~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide |
| 12884 |  A1H58 |
0 | C6 H9 Cl N2 Pt | InChI=1S/C6H7N.ClH.H2N.Pt /c1-6-4-2-3-5-7-6;;;/h2-5 H,1H3;1H;1H2;/q;;-1;+3/p- 1; KEWSNKIMJGSGCF-UHFFFAOYSA-M |
Cc1cccc[n+]1[Pt](N)Cl | azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum |
| 12885 |  A1H59 |
0 | C35 H40 N8 O4 | InChI=1S/C35H40N8O4/c1-37 -34(46)30(16-23-9-12-38-1 3-10-23)42-32(44)19-26(18 -25-21-40-29-8-3-2-7-28(2 5)29)41-35(47)31(15-22-5- 4-6-22)43-33(45)24-11-14- 39-27(17-24)20-36/h2-3,7- 14,17,20-22,26,30-31,36,4 0H,4-6,15-16,18-19H2,1H3, (H,37,46)(H,41,47)(H,42,4 4)(H,43,45)/b36-20+/t26-, 30-,31+/m1/s1; KCCWCWUQHKVLNC-PXUHEYRQSA-N |
CNC(=O)[CH](Cc1ccncc1)NC(=O)C[CH](Cc2c[n H]c3ccccc23)NC(=O)[CH](CC4CCC4)NC(=O)c5c cnc(C=N)c5; CNC(=O)[C@@H](Cc1ccncc1)NC(= O)C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]( CC4CCC4)NC(=O)c5ccnc(C=N)c5; CNC(=O)C(Cc 1ccncc1)NC(=O)CC(Cc2c[nH]c3c2cccc3)NC(=O )C(CC4CCC4)NC(=O)c5ccnc(c5)C=N; [H]/N=C/ c1cc(ccn1)C(=O)N[C@@H](CC2CCC2)C(=O)N[C@ H](Cc3c[nH]c4c3cccc4)CC(=O)N[C@H](Cc5ccn cc5)C(=O)NC |
~{N}-[(2~{S})-3-cyclobutyl-1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-(iminomethyl)pyridine-4-carboxamide |
| 12886 |  A1H5E |
1 | C14 H28 O8 S | InChI=1S/C14H28O8S/c1-2-3 -4-5-6-7-8-21-14-13(17)12 (16)11(15)10(22-14)9-23(1 8,19)20/h10-17H,2-9H2,1H3 ,(H,18,19,20)/t10-,11-,12 +,13-,14+/m1/s1; MGTVINCFAITWEK-RGDJUOJXSA-N |
CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O; CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@ H](O1)CS(=O)(=O)O)O)O)O; CCCCCCCCO[C@H]1 O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C @H]1O; CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O )[CH](O)[CH](O)[CH]1O |
[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
| 12887 |  A1H5P |
1 | C25 H26 Cl2 N4 O5 S2 | InChI=1S/C25H26Cl2N4O5S2/ c1-29(37(2,33)34)24-6-4-3 -5-23(24)25(32)28-20-7-9- 22(10-8-20)38(35,36)31-13 -11-30(12-14-31)21-16-18( 26)15-19(27)17-21/h3-10,1 5-17H,11-14H2,1-2H3,(H,28 ,32); TYKCMUORLPNJOQ-UHFFFAOYSA-N |
CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC N(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C; CN(c1 ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(C C3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O |
N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
| 12888 |  A1H5U |
1 | C32 H33 Cl F2 N6 O4 | InChI=1S/C32H33ClF2N6O4/c 1-6-24(42)39-14-18(5)40(1 5-17(39)4)30-19-13-20(33) 27-25-21(34)7-8-22(35)29( 25)45-12-11-44-23-9-10-36 -26(16(2)3)28(23)41(31(19 )37-27)32(43)38-30/h7-10, 13,16-18H,6,11-12,14-15H2 ,1-5H3/t17-,18+/m1/s1; ZCLGGAMHRVYGDO-MSOLQXFVSA-N |
CCC(=O)N1CC(N(CC1C)C2=NC(=O)N3c4c(ccnc4C (C)C)OCCOc5c(ccc(c5-c6c(cc2c3n6)Cl)F)F)C ; CCC(=O)N1C[C@@H](N(C[C@H]1C)C2=NC(=O)N 3c4c(ccnc4C(C)C)OCCOc5c(ccc(c5-c6c(cc2c3 n6)Cl)F)F)C; CCC(=O)N1C[C@H](C)N(C[C@H]1 C)C2=NC(=O)[N@@]3c4nc(c(Cl)cc24)c5c(F)cc c(F)c5OCCOc6ccnc(C(C)C)c36; CCC(=O)N1C[C H](C)N(C[CH]1C)C2=NC(=O)[N]3c4nc(c(Cl)cc 24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36 |
(5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one; HYDROXYETHYLAMINE BACE INHIBITOR |
| 12889 |  A1H5V |
6 | C29 H34 Cl F N4 O5 | InChI=1S/C29H34ClFN4O5/c1 -5-40-24-14-21(31)20(30)1 3-19(24)27(37)32-17-29(2, 3)15-25(36)33-26-23(16-39 -4)34-12-8-10-18-9-6-7-11 -22(18)35(34)28(26)38/h6- 7,9,11,13-14H,5,8,10,12,1 5-17H2,1-4H3,(H,32,37)(H, 33,36); VYCOZEBCSAQCES-UHFFFAOYSA-N |
CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC 2=C(COC)N3CCCc4ccccc4N3C2=O; CCOc1cc(c(c c1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc 4N3C2=O)COC)Cl)F |
5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide |
| 12890 |  A1H5W |
0 | C3 H7 N4 O2 | InChI=1S/C3H6N4O2/c4-2(3( 8)9)1-6-7-5/h2,5H,1,4H2/p +1/t2-/m0/s1; FQEASCHWQKEETD-REOHCLBHSA-O |
C([C@@H](C(=O)O)N)N=[N+]=N; N[C@@H](CN=[ N+]=N)C(O)=O; C(C(C(=O)O)N)N=[N+]=N; N[C H](CN=[N+]=N)C(O)=O |
3-azido-L-alanine |
| 12891 |  A1H66 |
1 | C25 H38 O3 | InChI=1S/C25H38O3/c1-6-7- 8-9-12-24(2,3)18-14-21(27 )23-19-13-17(16-26)10-11- 20(19)25(4,5)28-22(23)15- 18/h10,14-15,19-20,26-27H ,6-9,11-13,16H2,1-5H3/t19 -,20-/m1/s1; SSQJFGMEZBFMNV-WOJBJXKFSA-N |
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H] 3C(C)(C)Oc2c1)CO; CCCCCCC(C)(C)c1cc(c2c( c1)OC(C3C2CC(=CC3)CO)(C)C)O; CCCCCCC(C)( C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO) (C)C)O; CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=C C[CH]3C(C)(C)Oc2c1)CO |
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol; D9-THC analog; HU-210 |
| 12892 |  A1H68 |
2 | C28 H39 N3 O6 | InChI=1S/C28H39N3O6/c1-30 -17-19(16-29-30)18-37-28( 33)22-12-8-9-13-31(22)27( 32)25(20-10-6-5-7-11-20)2 1-14-23(34-2)26(36-4)24(1 5-21)35-3/h14-17,20,22,25 H,5-13,18H2,1-4H3/t22-,25 -/m0/s1; AJBBOEPXPCJPNB-DHLKQENFSA-N |
Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC )[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4 cnn(C)c4; Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2 C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 ; COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O) N3CCCC[C@H]3C(=O)OCc4cnn(C)c4 |
(1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12893 |  A1H69 |
2 | C21 H35 N O4 S | InChI=1S/C21H35NO4S/c1-13 (23)17-6-7-18-16-5-4-14-1 2-15(26-27(22,24)25)8-10- 20(14,2)19(16)9-11-21(17, 18)3/h14-19H,4-12H2,1-3H3 ,(H2,22,24,25)/t14-,15-,1 6+,17-,18+,19+,20+,21-/m1 /s1; TULYOJHBEVGAOD-YZRLXODZSA-N |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H ]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)N) C)C; CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH] (CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O; C C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O) (=O)N)C)C; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C )O[S](N)(=O)=O |
[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 12894 |  A1H6D |
2 | C26 H26 Cl N3 O2 S | InChI=1S/C26H26ClN3O2S/c2 7-25-17-20(11-12-23(25)21 -7-2-1-3-8-21)18-28-14-4- 5-15-30-33(31,32)26-10-6- 9-22-19-29-16-13-24(22)26 /h1-3,6-13,16-17,19,28,30 H,4-5,14-15,18H2; DYSFDQWRJKODKB-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3 cccc4c3ccnc4; Clc1cc(CNCCCCN[S](=O)(=O)c 2cccc3cnccc23)ccc1c4ccccc4 |
~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide |
| 12895 |  A1H6E |
2 | C28 H27 Cl2 N3 O2 S2 | InChI=1S/C28H27Cl2N3O2S2/ c29-24-14-19(6-8-23(24)20 -4-2-1-3-5-20)18-31-21-16 -28(17-21)10-12-33(13-11- 28)37(34,35)22-7-9-25-26( 15-22)36-27(30)32-25/h1-9 ,14-15,21,31H,10-13,16-18 H2; VURJSCMKSUQVTA-UHFFFAOYSA-N |
Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)C C(C4)NCc5ccc(c(Cl)c5)c6ccccc6; c1ccc(cc1 )c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O )c5ccc6c(c5)sc(n6)Cl |
7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine; GW2331 |
| 12896 |  A1H6F |
1 | C30 H32 Cl N3 O2 S | InChI=1S/C30H32ClN3O2S/c1 -22-18-26-8-5-9-29(30(26) 33-20-22)37(35,36)34-16-1 3-23(14-17-34)12-15-32-21 -24-10-11-27(28(31)19-24) 25-6-3-2-4-7-25/h2-11,18- 20,23,32H,12-17,21H2,1H3; LNWTVKFMHFSNBQ-UHFFFAOYSA-N |
Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNC c4ccc(c(c4)Cl)c5ccccc5; Cc1cnc2c(cccc2[S ](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc 5)CC3)c1 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine; SCH66336 |
| 12897 |  A1H6G |
2 | C29 H30 Cl N3 O2 S2 | InChI=1S/C29H30ClN3O2S2/c 1-20-32-27-10-8-24(16-28( 27)36-20)37(34,35)33-13-1 1-29(12-14-33)17-23(18-29 )31-19-21-7-9-25(26(30)15 -21)22-5-3-2-4-6-22/h2-10 ,15-16,23,31H,11-14,17-19 H2,1H3; KGQFEPCEZKSRQT-UHFFFAOYSA-N |
Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC (C4)NCc5ccc(c(Cl)c5)c6ccccc6; Cc1nc2ccc( cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc( c(c5)Cl)c6ccccc6 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine |
| 12898 |  A1H6H |
2 | C30 H33 Cl N4 O3 S | InChI=1S/C30H33ClN4O3S/c1 -33-27-11-9-24(17-28(27)3 4(2)29(33)36)39(37,38)35- 14-12-30(13-15-35)18-23(1 9-30)32-20-21-8-10-25(26( 31)16-21)22-6-4-3-5-7-22/ h3-11,16-17,23,32H,12-15, 18-20H2,1-2H3; VXLVVZOFGXUTDP-UHFFFAOYSA-N |
CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4 (CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6; CN1 c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC (C4)NCc5ccc(c(c5)Cl)c6ccccc6 |
5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one |
| 12899 |  A1H6I |
2 | C28 H30 Cl N3 O2 S2 | InChI=1S/C28H30ClN3O2S2/c 1-20-31-27-10-8-24(18-28( 27)35-20)36(33,34)32-15-1 2-21(13-16-32)11-14-30-19 -22-7-9-25(26(29)17-22)23 -5-3-2-4-6-23/h2-10,17-18 ,21,30H,11-16,19H2,1H3; RRAQQFDWFGIGMQ-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc 4ccc(c(c4)Cl)c5ccccc5; Cc1sc2cc(ccc2n1)[ S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5cccc c5)CC3 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine |
| 12900 |  A1H6J |
2 | C28 H30 Cl N3 O4 S2 | InChI=1S/C28H30ClN3O4S2/c 1-36-28(33)19-32(38(34,35 )23-11-13-26-27(17-23)37- 20-31-26)15-7-3-6-14-30-1 8-21-10-12-24(25(29)16-21 )22-8-4-2-5-9-22/h2,4-5,8 -13,16-17,20,30H,3,6-7,14 -15,18-19H2,1H3; HLMKERMBMTYMMV-UHFFFAOYSA-N |
COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2) S(=O)(=O)c3ccc4c(c3)scn4; COC(=O)CN(CCCC CNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3c cc4ncsc4c3 |
methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate; Antibiotic 1233A, Bound Form |
| 12901 |  A1H6K |
2 | C14 H10 Cl N3 O2 | InChI=1S/C14H10ClN3O2/c15 -10-3-1-9(2-4-10)12-5-6-1 3-16-11(7-14(19)20)8-18(1 3)17-12/h1-6,8H,7H2,(H,19 ,20); CYEABSUHPBMHRO-UHFFFAOYSA-N |
OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3; c1cc (ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl |
2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid |
| 12902 |  A1H6L |
4 | C23 H19 N3 O | InChI=1S/C23H19N3O/c27-22 -15-18-14-17(20-8-11-24-2 3-21(20)9-12-25-23)7-6-16 (18)10-13-26(22)19-4-2-1- 3-5-19/h1-9,11-12,14H,10, 13,15H2,(H,24,25); ZOBOJXLVNHCFCC-UHFFFAOYSA-N |
c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc [nH]5; O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc 5[nH]ccc45 |
8-(azaindolyl)-benzoazepinone; 3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one |
| 12903 |  A1H6O |
2 | C37 H52 F N5 O5 S2 | InChI=1S/C37H52FN5O5S2/c1 -24-31(49-23-40-24)28-10- 8-25(9-11-28)19-39-33(45) 30-18-29(44)21-43(30)34(4 6)32(41-35(47)37(38)12-13 -37)36(2,3)50-22-27-6-4-2 6(5-7-27)20-42-14-16-48-1 7-15-42/h8-11,23,26-27,29 -30,32,44H,4-7,12-22H2,1- 3H3,(H,39,45)(H,41,47)/t2 6-,27+,29-,30+,32-/m1/s1; CLXVPFKDBLSVPK-WRZLIUBLSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C H](CC5)CN6CCOCC6)cc2; Cc1ncsc1c2ccc(CNC( =O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O )C4(F)CC4)C(C)(C)SC[C@H]5CC[C@H](CC5)CN6 CCOCC6)cc2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C 3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOC C5)NC(=O)C6(CC6)F)O; Cc1c(scn1)c2ccc(cc2 )CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C) (C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F) O |
(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 12904 |  A1H6W |
2 | C21 H20 O9 | InChI=1S/C21H20O9/c22-7-1 4-17(26)18(27)19(28)21(30 -14)15-13(24)6-5-11-16(25 )12(8-29-20(11)15)9-1-3-1 0(23)4-2-9/h1-6,8,14,17-1 9,21-24,26-28H,7H2/t14-,1 7-,18+,19-,21+/m1/s1; HKEAFJYKMMKDOR-VPRICQMDSA-N |
c1cc(ccc1C2=COc3c(ccc(c3C4C(C(C(C(O4)CO) O)O)O)O)C2=O)O; c1cc(ccc1C2=COc3c(ccc(c3 [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)O)O)C2=O)O; OC[C@H]1O[C@H]([C@H](O)[C@ @H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c 4ccc(O)cc4; OC[CH]1O[CH]([CH](O)[CH](O)[ CH]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc 4 |
Puerarin; Daidzein-8-C-glucoside; Kakonein; 8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one |
| 12905 |  A1H70 |
1 | C20 H22 Cl2 N2 O5 S | InChI=1S/C20H22Cl2N2O5S/c 1-2-14-15-6-7-18(20(26)27 )23(15)19(25)17-5-3-4-16( 14)24(17)30(28,29)13-9-11 (21)8-12(22)10-13/h2,8-10 ,14-18H,1,3-7H2,(H,26,27) /t14-,15-,16+,17-,18-/m0/ s1; SRHNUYKTBCXYAO-JCECYMMASA-N |
OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH]( N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12; C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc (cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O ; OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3C CC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C( =O)N12; C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c 3)Cl)Cl)C(=O)N4C1CCC4C(=O)O |
(1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid |
| 12906 |  A1H72 |
1 | C27 H44 O4 | InChI=1S/C27H44O4/c1-17(8 -6-14-26(3,4)31)21-12-13- 22-19(9-7-15-27(21,22)5)1 0-11-20-18(2)23(28)16-24( 29)25(20)30/h10-11,17,21- 25,28-31H,2,6-9,12-16H2,1 ,3-5H3/b19-10+,20-11+/t17 -,21-,22+,23+,24+,25-,27- /m1/s1; PYBFQKUAPVFDQB-ABENJQMPSA-N |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12 C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C; CC(C CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3 =C)O)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[ C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@ H](O)C[C@H](O)C/3=C; C[C@H](CCCC(C)(C)O) [C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C @H]([C@H](C[C@@H](C3=C)O)O)O)C |
1,4b,25-trihydroxyvitamin D3; (1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
| 12907 |  A1H73 |
1 | C26 H20 F3 N5 O2 | InChI=1S/C26H20F3N5O2/c27 -15-3-1-14(2-4-15)12-33-8 -7-26(25(33)36)19-6-5-16( 28)9-18(19)24(35)34(26)13 -17-10-21-22(31-17)11-20( 29)23(30)32-21/h1-6,9-11, 31H,7-8,12-13H2,(H2,30,32 )/t26-/m0/s1; BJIUKEMXFQJDBZ-SANMLTNESA-N |
c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc 5cc6c([nH]5)cc(c(n6)N)F)F)F; c1cc(ccc1CN 2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([ nH]5)cc(c(n6)N)F)F)F; Nc1nc2cc(CN3C(=O)c 4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH ]c2cc1F; Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@ ]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F |
(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione |
| 12908 |  A1H74 |
1 | C33 H33 N9 O2 | InChI=1S/C33H33N9O2/c1-33 (2,3)27-18-28(42(40-27)24 -9-10-26-22(17-24)7-5-11- 34-26)39-32(43)38-23-8-4- 6-21(16-23)25-19-35-30-29 (25)31(37-20-36-30)41-12- 14-44-15-13-41/h4-11,16-2 0H,12-15H2,1-3H3,(H,35,36 ,37)(H2,38,39,43); VZYRIZGYTGKYQV-UHFFFAOYSA-N |
CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4n cnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6; CC (C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)N c4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7 |
1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea |
| 12909 |  A1H75 |
1 | C34 H56 O4 | InChI=1S/C34H56O4/c1-22-2 4(19-26(35)21-31(22)36)12 -11-23-9-7-17-34(6)29(23) 13-14-30(34)27(10-8-16-32 (2,3)37)28-20-25(28)15-18 -33(4,5)38/h11-12,25-31,3 5-38H,1,7-10,13-21H2,2-6H 3/b23-11+,24-12-/t25-,26+ ,27-,28+,29+,30-,31+,34+/ m1/s1; IKZQBCYVSWLJFE-OZUXJOQISA-N |
CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[C H]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH ](O)C4=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C [C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](C CCC(C)(C)O)[C@H]4C[C@@H]4CCC(C)(C)O; CC1 2CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC( C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@H] ([C@H]1C[C@@H]1CCC(C)(C)O)[C@H]2CC[C@H]3 \C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O )C4=C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 12910 |  A1H76 |
1 | C24 H19 F N4 O2 | InChI=1S/C24H19FN4O2/c25- 16-9-7-15(8-10-16)13-27-2 3(30)22-18-4-1-2-5-19(18) 24(31)29(22)14-17-12-21-2 0(28-17)6-3-11-26-21/h1-1 2,22,28H,13-14H2,(H,27,30 )/t22-/m0/s1; YXPLZOYUGUVWOT-QFIPXVFZSA-N |
c1ccc2c(c1)C(N(C2=O)Cc3cc4c([nH]3)cccn4) C(=O)NCc5ccc(cc5)F; c1ccc2c(c1)[C@H](N(C 2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5 )F; Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc 4c3)C(=O)c5ccccc25)cc1; Fc1ccc(CNC(=O)[C H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc 1 |
(1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide |
| 12911 |  A1H78 |
1 | C20 H23 Cl2 N3 O4 S | InChI=1S/C20H23Cl2N3O4S/c 1-2-14-15-6-7-17(19(23)26 )24(15)20(27)18-5-3-4-16( 14)25(18)30(28,29)13-9-11 (21)8-12(22)10-13/h2,8-10 ,14-18H,1,3-7H2,(H2,23,26 )/t14-,15-,16+,17-,18-/m0 /s1; ZGEJIUXZFUWPAM-JCECYMMASA-N |
C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl) C(=O)N4C1CCC4C(=O)N; NC(=O)[CH]1CC[CH]2[ CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(C l)cc(Cl)c4)C(=O)N12; NC(=O)[C@@H]1CC[C@H ]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O) c4cc(Cl)cc(Cl)c4)C(=O)N12; C=C[C@@H]1[C@ H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl) C(=O)N4[C@H]1CC[C@H]4C(=O)N |
(1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide |
| 12912 |  A1H7A |
3 | C28 H38 N2 O6 S | InChI=1S/C28H38N2O6S/c1-1 8-29-16-21(37-18)17-36-28 (32)22-12-8-9-13-30(22)27 (31)25(19-10-6-5-7-11-19) 20-14-23(33-2)26(35-4)24( 15-20)34-3/h14-16,19,22,2 5H,5-13,17H2,1-4H3/t22-,2 5-/m0/s1; SVRWAJARXFNRPM-DHLKQENFSA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4sc(C)nc4; Cc1ncc(s1)C OC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)O C)C4CCCCC4; COc1cc(cc(OC)c1OC)[CH](C2CCC CC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4; C c1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H]( c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12913 |  A1H7B |
2 | C28 H38 N2 O6 S | InChI=1S/C28H38N2O6S/c1-1 8-24(37-17-29-18)16-36-28 (32)21-12-8-9-13-30(21)27 (31)25(19-10-6-5-7-11-19) 20-14-22(33-2)26(35-4)23( 15-20)34-3/h14-15,17,19,2 1,25H,5-13,16H2,1-4H3/t21 -,25-/m0/s1; QGFACBYRMIEZCB-OFVILXPXSA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4scnc4C; Cc1c(scn1)COC (=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3) OC)OC)OC)C4CCCCC4; Cc1c(scn1)COC(=O)C2CC CCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 ; COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N 3CCCC[CH]3C(=O)OCc4scnc4C |
(4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12914 |  A1H7C |
2 | C27 H35 Cl N2 O6 S | InChI=1S/C27H35ClN2O6S/c1 -33-20-13-18(14-21(34-2)2 4(20)35-3)23(17-9-5-4-6-1 0-17)26(31)30-12-8-7-11-1 9(30)27(32)36-15-22-25(28 )29-16-37-22/h13-14,16-17 ,19,23H,4-12,15H2,1-3H3/t 19-,23-/m0/s1; BSUWGRNFALITMP-CVDCTZTESA-N |
COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCC C3C(=O)OCc4c(ncs4)Cl; COc1cc(cc(c1OC)OC) [C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc 4c(ncs4)Cl; COc1cc(cc(OC)c1OC)[CH](C2CCC CC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl; CO c1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CC CC[C@H]3C(=O)OCc4scnc4Cl |
(4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12915 |  A1H7D |
2 | C30 H43 N3 O6 | InChI=1S/C30H43N3O6/c1-5- 14-32-19-21(18-31-32)20-3 9-30(35)24-13-9-10-15-33( 24)29(34)27(22-11-7-6-8-1 2-22)23-16-25(36-2)28(38- 4)26(17-23)37-3/h16-19,22 ,24,27H,5-15,20H2,1-4H3/t 24-,27-/m0/s1; HVWPRXIQGCFSII-IGKIAQTJSA-N |
CCCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@ H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4; CCCn1c c(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c 4cc(OC)c(OC)c(OC)c4)cn1; CCCn1cc(cn1)COC (=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC) C4CCCCC4; CCCn1cc(COC(=O)[C@@H]2CCCCN2C( =O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4) cn1 |
(1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12916 |  A1H7E |
2 | C29 H41 N3 O7 | InChI=1S/C29H41N3O7/c1-36 -24-15-22(16-25(37-2)27(2 4)38-3)26(21-9-5-4-6-10-2 1)28(34)32-12-8-7-11-23(3 2)29(35)39-19-20-17-30-31 (18-20)13-14-33/h15-18,21 ,23,26,33H,4-14,19H2,1-3H 3/t23-,26-/m0/s1; NKOOEKXFGPRCRA-OZXSUGGESA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4cnn(CCO)c4; COc1cc(cc (OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C (=O)OCc4cnn(CCO)c4; COc1cc(cc(c1OC)OC)C( C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CC O; COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O )N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO |
[1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12917 |  A1H7F |
2 | C29 H41 N3 O6 | InChI=1S/C29H41N3O6/c1-5- 31-18-20(17-30-31)19-38-2 9(34)23-13-9-10-14-32(23) 28(33)26(21-11-7-6-8-12-2 1)22-15-24(35-2)27(37-4)2 5(16-22)36-3/h15-18,21,23 ,26H,5-14,19H2,1-4H3/t23- ,26-/m0/s1; SLRMGPGDBBZIPB-OZXSUGGESA-N |
CCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCC CC3)c4cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(COC (=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4 cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(cn1)COC(= O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC )OC)OC)C4CCCCC4; CCn1cc(cn1)COC(=O)C2CCC CN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12918 |  A1H7G |
2 | C30 H43 N3 O6 | InChI=1S/C30H43N3O6/c1-20 (2)33-18-21(17-31-33)19-3 9-30(35)24-13-9-10-14-32( 24)29(34)27(22-11-7-6-8-1 2-22)23-15-25(36-3)28(38- 5)26(16-23)37-4/h15-18,20 ,22,24,27H,6-14,19H2,1-5H 3/t24-,27-/m0/s1; UJDKLVXYTQFNCX-IGKIAQTJSA-N |
CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc (c(c(c3)OC)OC)OC)C4CCCCC4; CC(C)n1cc(cn1 )COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC )[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OC c4cnn(c4)C(C)C; COc1cc(cc(OC)c1OC)[CH](C 2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4) C(C)C |
(1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12919 |  A1H7J |
0 | C12 H18 B N2 O5 S | InChI=1S/C12H18BN2O5S/c16 -13(17)11-6-2-1-5-10(11)1 2(20-13)9-14-21(18,19)15- 7-3-4-8-15/h1-2,5-6,12,14 ,16-17H,3-4,7-9H2/t12-/m0 /s1; AQWMHRDFDPGTAN-LBPRGKRZSA-N |
B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)(O)O; B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)N3CCCC3 )(O)O; O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CC CC2)c3ccccc13; O[B]1(O)O[CH](CN[S](=O)(= O)N2CCCC2)c3ccccc13 |
~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
| 12920 |  A1H7K |
0 | C34 H38 N8 O4 | InChI=1S/C34H38N8O4/c1-3- 4-8-29(42-32(44)23-12-15- 38-26(17-23)20-35)34(46)4 0-25(18-24-21-39-28-9-6-5 -7-27(24)28)19-31(43)41-3 0(33(45)36-2)16-22-10-13- 37-14-11-22/h5-7,9-15,17, 21,25,29-30,39H,3-4,8,16, 18-19H2,1-2H3,(H,36,45)(H ,40,46)(H,41,43)(H,42,44) /t25-,29+,30+/m0/s1; YMPYNXUJQAKPAW-AWJLRTIGSA-N |
CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH]( CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4 ccccc34; CCCC[C@@H](NC(=O)c1ccnc(c1)C#N) C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O) NC)Cc3c[nH]c4ccccc34; CCCCC(C(=O)NC(Cc1c [nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC )NC(=O)c4ccnc(c4)C#N; CCCC[C@H](C(=O)N[C @@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3c cncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N |
2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide |
| 12921 |  A1H7L |
0 | C33 H35 N7 O5 | InChI=1S/C33H35N7O5/c1-2- 3-7-28(40-31(42)22-11-14- 36-25(16-22)19-34)32(43)3 8-24(17-23-20-37-27-8-5-4 -6-26(23)27)18-30(41)39-2 9(33(44)45)15-21-9-12-35- 13-10-21/h4-6,8-14,16,20, 24,28-29,37H,2-3,7,15,17- 18H2,1H3,(H,38,43)(H,39,4 1)(H,40,42)(H,44,45)/t24- ,28-,29+/m1/s1; VEFWZDZSXQXSNX-USOMCTOXSA-N |
CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH]( CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4c cccc34; CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2 c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)N C(=O)c4ccnc(c4)C#N; CCCC[C@@H](NC(=O)c1c cnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc 2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34; CCCCC( C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3cc ncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N |
(2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid |
| 12922 |  A1H7U |
1 | C29 H41 N3 O6 | InChI=1S/C29H41N3O6/c1-19 -22(17-30-31(19)2)18-38-2 9(34)23-13-9-10-14-32(23) 28(33)26(20-11-7-6-8-12-2 0)21-15-24(35-3)27(37-5)2 5(16-21)36-4/h15-17,20,23 ,26H,6-14,18H2,1-5H3/t23- ,26-/m0/s1; PSPZXGLIXLRMAD-OZXSUGGESA-N |
COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3C CCC[CH]3C(=O)OCc4cnn(C)c4C; COc1cc(cc(OC )c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C( =O)OCc4cnn(C)c4C; Cc1c(cnn1C)COC(=O)[C@@ H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC )C4CCCCC4; Cc1c(cnn1C)COC(=O)C2CCCCN2C(= O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 12923 |  A1H7X |
3 | C25 H23 N5 O2 | InChI=1S/C25H23N5O2/c1-16 -5-6-17(12-27-19-4-3-9-26 -13-19)10-20(16)24-25(30( 2)15-28-24)18-7-8-21-22(1 1-18)32-14-23(31)29-21/h3 -11,13,15,27H,12,14H2,1-2 H3,(H,29,31); APUAYMXUHLOPLQ-UHFFFAOYSA-N |
Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O) N4)CNc5cccnc5; Cn1cnc(c2cc(CNc3cccnc3)cc c2C)c1c4ccc5NC(=O)COc5c4 |
7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one |
| 12924 |  A1H7Y |
3 | C26 H22 N4 O3 | InChI=1S/C26H22N4O3/c1-16 -8-9-18(26(32)28-19-6-4-3 -5-7-19)12-20(16)24-25(30 (2)15-27-24)17-10-11-21-2 2(13-17)33-14-23(31)29-21 /h3-13,15H,14H2,1-2H3,(H, 28,32)(H,29,31); IRSPYYYZACJWSE-UHFFFAOYSA-N |
Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc 5NC(=O)COc5c4; Cc1ccc(cc1c2c(n(cn2)C)c3c cc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5 |
4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide |
| 12925 |  A1H7Z |
2 | C25 H27 N3 O3 | InChI=1S/C25H27N3O3/c1-16 -6-7-18(14-28-10-4-3-5-11 -28)12-20(16)25-24(17(2)3 1-27-25)19-8-9-21-22(13-1 9)30-15-23(29)26-21/h6-9, 12-13H,3-5,10-11,14-15H2, 1-2H3,(H,26,29); GCVYFXYBQCKHCH-UHFFFAOYSA-N |
Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O) N4)CN5CCCCC5; Cc1onc(c2cc(CN3CCCCC3)ccc2 C)c1c4ccc5NC(=O)COc5c4 |
7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one |
| 12926 |  A1H80 |
4 | C62 H85 N11 O7 S | InChI=1S/C62H85N11O7S/c1- 42-57(44(3)80-68-42)48-22 -25-52-51(36-48)66-54(26- 19-45-17-23-50(24-18-45)7 9-35-13-28-69(7)8)72(52)3 4-33-70-29-31-71(32-30-70 )40-56(76)63-27-12-10-9-1 1-14-55(75)67-59(62(4,5)6 )61(78)73-39-49(74)37-53( 73)60(77)64-38-46-15-20-4 7(21-16-46)58-43(2)65-41- 81-58/h15-18,20-25,36,41, 49,53,59,74H,9-14,19,26-3 5,37-40H2,1-8H3,(H,63,76) (H,64,77)(H,67,75); ITTBTKCGUXDYKB-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O) NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8cc c(cc8)OCCCN(C)C; CN(C)CCCOc1ccc(CCc2nc3c c(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC (C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7 C)C(C)(C)C)c8c(C)onc8C)cc1 |
1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide; Meropenem, bound form |
| 12927 |  A1H81 |
1 | C36 H51 N7 O4 | InChI=1S/C36H51N7O4/c1-27 -36(28(2)47-39-27)30-10-1 3-33-32(25-30)38-34(14-9- 29-7-11-31(12-8-29)46-23- 6-16-40(3)4)43(33)22-21-4 1-17-19-42(20-18-41)26-35 (44)37-15-24-45-5/h7-8,10 -13,25H,6,9,14-24,26H2,1- 5H3,(H,37,44); ZLYGYWHWWJLPIA-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCOC)CCc5ccc(cc5)OCCCN(C)C; COCC NC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C )cc3)nc4cc(ccc24)c5c(C)onc5C |
2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide |
| 12928 |  A1H83 |
1 | C48 H57 N9 O8 | InChI=1S/C48H57N9O8/c1-31 -44(32(2)65-52-31)34-12-1 5-38-37(29-34)50-41(17-11 -33-9-13-35(14-10-33)63-2 7-6-20-53(3)4)56(38)26-25 -54-21-23-55(24-22-54)30- 43(59)49-19-28-64-40-8-5- 7-36-45(40)48(62)57(47(36 )61)39-16-18-42(58)51-46( 39)60/h5,7-10,12-15,29,39 H,6,11,16-28,30H2,1-4H3,( H,49,59)(H,51,58,60)/t39- /m1/s1; XOBMVWOYBYSFGT-LDLOPFEMSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O )NC7=O)CCc8ccc(cc8)OCCCN(C)C; CN(C)CCCOc 1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)N CCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(= O)c56)c8c(C)onc8C)cc1; CN(C)CCCOc1ccc(CC c2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cc cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c (C)onc8C)cc1; Cc1c(c(on1)C)c2ccc3c(c2)nc (n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N (C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OC CCN(C)C |
N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide |
| 12929 |  A1H84 |
1 | C53 H64 N8 O13 | InChI=1S/C53H64N8O13/c1-3 5-49(36(2)74-58-35)38-11- 14-42-41(33-38)56-45(60(4 2)21-20-59-22-27-70-28-23 -59)16-10-37-8-12-39(13-9 -37)72-24-4-7-46(62)54-18 -25-68-29-31-71-32-30-69- 26-19-55-48(64)34-73-44-6 -3-5-40-50(44)53(67)61(52 (40)66)43-15-17-47(63)57- 51(43)65/h3,5-6,8-9,11-14 ,33,43H,4,7,10,15-32,34H2 ,1-2H3,(H,54,62)(H,55,64) (H,57,63,65); NNKVZEVLOMCMBP-UHFFFAOYSA-N |
Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc( OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O )N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2; Cc 1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CC c5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc 6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O |
N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide |
| 12930 |  A1H8A |
1 | C21 H19 F N6 O2 S | InChI=1S/C21H19FN6O2S/c22 -13-7-5-12(6-8-13)9-25-18 (29)17-15-3-1-2-4-16(15)1 9(30)28(17)11-14-10-26-21 (31-14)27-20(23)24/h1-8,1 0,17H,9,11H2,(H,25,29)(H4 ,23,24,26,27)/t17-/m0/s1; NPRBZWLUWCOAHM-KRWDZBQOSA-N |
NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c 4ccccc4C2=O)cn1; c1ccc2c(c1)C(N(C2=O)Cc3 cnc(s3)NC(=N)N)C(=O)NCc4ccc(cc4)F; NC(=N )Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccc cc4C2=O)cn1; [H]/N=C(/N)\Nc1ncc(s1)CN2[C @@H](c3ccccc3C2=O)C(=O)NCc4ccc(cc4)F |
(1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide |
| 12931 |  A1H8B |
1 | C26 H21 F2 N5 O2 | InChI=1S/C26H21F2N5O2/c27 -16-3-1-15(2-4-16)13-32-1 0-9-26(25(32)35)20-6-5-17 (28)11-19(20)24(34)33(26) 14-18-12-22-21(30-18)7-8- 23(29)31-22/h1-8,11-12,30 H,9-10,13-14H2,(H2,29,31) /t26-/m0/s1; TWPCXFCEZJPTDU-SANMLTNESA-N |
Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CC N(Cc6ccc(F)cc6)C5=O)cc2n1; Nc1ccc2[nH]c( CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6 )C5=O)cc2n1; c1cc(ccc1CN2CCC3(C2=O)c4ccc (cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F; c 1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N 3Cc5cc6c([nH]5)ccc(n6)N)F)F |
(3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione |
| 12932 |  A1H8C |
2 | C22 H25 N11 | InChI=1S/C22H25N11/c1-2-3 1(8-7-23)18-6-5-17(9-19(1 8)32-13-25-26-14-32)28-20 -10-21(29-16-3-4-16)33-22 (30-20)15(11-24)12-27-33/ h5-6,9-10,12-14,16,29H,2- 4,7-8,23H2,1H3,(H,28,30); VVIQQTQLDDARAW-UHFFFAOYSA-N |
CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c( cn4)C#N)NC5CC5; CCN(CCN)c1ccc(Nc2cc(NC3C C3)n4ncc(C#N)c4n2)cc1n5cnnc5 |
5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 12933 |  A1H8D |
3 | O33 V15 | InChI=1S/33O.15V/q21*-2;1 2*-1;15*+4; DLKKHOPCDYTIQY-UHFFFAOYSA-N |
[O-]=[V+4]123[O-2][V+4]45[O-2]6[V+4]78[O -2]4[V+4]94(=[O-])[O-2]7[V+4]7%10(=[O-]) [O-2]8[V+4]8%11(=[O-])[O-2]7[V+4]7%12(=[ O-])[O-2]8[V+4]8%13(=[O-])[O-2]%11[V+4]6 6(=[O-])[O-2]5[V+4]5(=[O-])([O-2]68)[O-2 ]1[V+4]16(=[O-])[O-2]5[V+4]5([O-2]%13)[O -2]1[V+4]1(=[O-])([O-2]57)[O-2]%12[V+4]5 (=[O-])([O-2]%10)[O-2]9[V+4](=[O-])([O-2 ]42)([O-2]36)[O-2]51; [O-].[O-].[O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--] [V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O --]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][ V+4][O--][V+4]67[O--][V+4]([O--][V+4][O- -][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7) [O--]2 |
Polyoxidovanadate complex |
| 12934 |  A1H8F |
1 | C18 H24 Cl N3 O | InChI=1S/C18H24ClN3O/c1-2 -4-18(23)20-8-3-9-22-10-7 -14-15-11-13(19)5-6-16(15 )21-17(14)12-22/h5-6,11,2 1H,2-4,7-10,12H2,1H3,(H,2 0,23); AUJJZIKBHNXABX-UHFFFAOYSA-N |
CCCC(=O)NCCCN1CCc2c3cc(ccc3[nH]c2C1)Cl; CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23 |
N-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide |
| 12935 |  A1H8G |
4 | C30 H36 N4 O5 | InChI=1S/C30H36N4O5/c1-6- 39-29(36)25-27(38-5)32-26 -24(17-12-18-33(26)28(25) 35)34(20(4)21-13-8-7-9-14 -21)30(37)31-23-16-11-10- 15-22(23)19(2)3/h7-11,13- 16,19-20,24H,6,12,17-18H2 ,1-5H3,(H,31,37); MLCVKHFILIDRCO-UHFFFAOYSA-N |
CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH ](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(= O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c 3ccccc3)C(=O)Nc4ccccc4C(C)C)OC; CCOC(=O) C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C) c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(=O)C1 =C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)N c4ccccc4C(C)C)OC |
ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate |
| 12936 |  A1H8H |
8 | C10 H9 F2 N3 O | InChI=1S/C10H9F2N3O/c11-7 -1-2-8(9(12)3-7)10(16)4-1 5-6-13-5-14-15/h1-3,5H,4, 6H2,(H,13,14); UWNAFSDCDMGFTR-UHFFFAOYSA-N |
Fc1ccc(C(=O)CN2CNC=N2)c(F)c1; c1cc(c(cc1 F)F)C(=O)CN2CNC=N2 |
1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone |
| 12937 |  A1H95 |
1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-9-4- 3-5-11(13-9)14-7-6-12-10( 2)8-14/h3-5,10,12H,6-8H2, 1-2H3/t10-/m1/s1; YCMYTWGABUXSEI-SNVBAGLBSA-N |
Cc1cccc(n1)N2CCNC(C2)C; C[CH]1CN(CCN1)c2 cccc(C)n2; C[C@@H]1CN(CCN1)c2cccc(C)n2; Cc1cccc(n1)N2CCN[C@@H](C2)C |
(3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine |
| 12938 |  A1H97 |
1 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-5-1 4(10-7-12-3-4-13-10)8-11( 1)2-6-15-9-11/h3-4,7H,1-2 ,5-6,8-9H2/t11-/m1/s1; ITTBXBSSJHVWJS-LLVKDONJSA-N |
c1cnc(cn1)N2CC[C@]3(C2)CCOC3; c1cnc(cn1) N2CCC3(C2)CCOC3; C1C[C@@]2(CCN(C2)c3cncc n3)CO1; C1C[C]2(CCN(C2)c3cnccn3)CO1 |
(5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane |
| 12939 |  A1H9F |
1 | C37 H52 F N5 O5 S2 | InChI=1S/C37H52FN5O5S2/c1 -24-31(49-23-40-24)28-10- 8-25(9-11-28)19-39-33(45) 30-18-29(44)21-43(30)34(4 6)32(41-35(47)37(38)12-13 -37)36(2,3)50-22-27-6-4-2 6(5-7-27)20-42-14-16-48-1 7-15-42/h8-11,23,26-27,29 -30,32,44H,4-7,12-22H2,1- 3H3,(H,39,45)(H,41,47)/t2 6-,27-,29-,30+,32-/m1/s1; CLXVPFKDBLSVPK-YBLDIBISSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc 2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(C C4)CN5CCOCC5)NC(=O)C6(CC6)F)O; Cc1ncsc1c 2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@ @H](NC(=O)C4(F)CC4)C(C)(C)SC[C@@H]5CC[C@ H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc 2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C )(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F )O |
(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 12940 |  A1H9H |
4 | C64 H91 N11 O7 S | InChI=1S/C64H91N11O7S/c1- 44-59(46(3)82-70-44)50-24 -27-54-53(38-50)68-56(28- 21-47-19-25-52(26-20-47)8 1-37-15-30-71(7)8)74(54)3 6-35-72-31-33-73(34-32-72 )42-58(78)65-29-14-12-10- 9-11-13-16-57(77)69-61(64 (4,5)6)63(80)75-41-51(76) 39-55(75)62(79)66-40-48-1 7-22-49(23-18-48)60-45(2) 67-43-83-60/h17-20,22-27, 38,43,45,51,55,61,76,83H, 9-16,21,28-37,39-42H2,1-8 H3,(H,65,78)(H,66,79)(H,6 9,77)/t45?,51-,55+,61-/m1 /s1; SLAFFBHMXMQEFJ-RVARQPPYSA-N |
CC1N=C[SH]=C1c2ccc(CNC(=O)[CH]3C[CH](O)C N3C(=O)[CH](NC(=O)CCCCCCCCNC(=O)CN4CCN(C C4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc 57)c8c(C)onc8C)C(C)(C)C)cc2; Cc1c(c(on1) C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCC CCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(c c6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCC CN(C)C; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN 4CCN(CC4)CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O )N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)C7=SC =NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C; CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H] (O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN 4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7 cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2 |
(2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 12941 |  A1H9I |
8 | C5 H13 F N O | InChI=1S/C5H13FNO/c1-7(2, 5-6)3-4-8/h8H,3-5H2,1-2H3 /q+1; PBVFROWIWWGIFK-UHFFFAOYSA-N |
C[N+](C)(CCO)CF; C[N+](C)(CF)CCO | fluoromethylcholine; N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium |
| 12942 |  A1H9K |
8 | C7 H16 N O | InChI=1S/C7H16NO/c1-8(2,5 -6-9)7-3-4-7/h7,9H,3-6H2, 1-2H3/q+1; BVCAJCAPSNWOCO-UHFFFAOYSA-N |
C[N+](C)(CCO)C1CC1 | cyclopropylcholine; cyclopropyl-(2-hydroxyethyl)-dimethyl-azanium; N-(2-hydroxyethyl)-N,N-dimethylcyclopropanaminium |
| 12943 |  A1H9L |
8 | C5 H12 F2 N | InChI=1S/C5H12F2N/c1-8(2, 5-7)4-3-6/h3-5H2,1-2H3/q+ 1; YOGYDOVCYPFAGS-UHFFFAOYSA-N |
C[N+](C)(CCF)CF; C[N+](C)(CF)CCF | difluorocholine; 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE; 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE; 2-deoxy-2-fluoro-beta-D-mannosyl fluoride; 2-deoxy-2-fluoro-D-mannosyl fluoride; 2-deoxy-2-fluoro-mannosyl fluoride |
| 12944 |  A1H9N |
2 | C25 H31 N5 O2 | InChI=1S/C25H31N5O2/c1-16 -15-32-23(19-6-7-24(26)28 -12-19)14-30(16)13-20-10- 17(20)8-9-27-25(31)22-11- 18-4-2-3-5-21(18)29-22/h2 -7,11-12,16-17,20,23,29H, 8-10,13-15H2,1H3,(H2,26,2 8)(H,27,31)/t16-,17-,20+, 23+/m0/s1; JQBHQHNVJCDNEL-SLHLXQHXSA-N |
CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3 )c5ccc(nc5)N; C[C@H]1CO[C@H](CN1C[C@H]2C [C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc 5)N; C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O )c3[nH]c4ccccc4c3)c5ccc(N)nc5; C[C@H]1CO [C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4 ccccc4c3)c5ccc(N)nc5 |
N-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide |
| 12945 |  A1H9P |
1 | C27 H42 O4 | InChI=1S/C27H42O4/c1-17(8 -6-14-26(3,4)31)21-12-13- 22-19(9-7-15-27(21,22)5)1 0-11-20-18(2)23(28)16-24( 29)25(20)30/h6,10-11,14,1 7,21-25,28-31H,2,7-9,12-1 3,15-16H2,1,3-5H3/b14-6+, 19-10+,20-11+/t17-,21-,22 +,23+,24+,25+,27-/m1/s1; XJSWZYAFAWQLMY-QGBWYHTPSA-N |
CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C( CC(C3=C)O)O)O)C; C[C@H](C/C=C/C(C)(C)O)[ C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@ @H]([C@H](C[C@@H](C3=C)O)O)O)C; C[CH](CC =CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C 3[CH](O)[CH](O)C[CH](O)C3=C; C[C@H](C/C= C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)= C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C |
1,4a,25-trihydroxyvitamin D3; (1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
| 12946 |  A1H9R |
1 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-8-1 0(7-14(2)13-8)11(15)12-6- 9-4-3-5-9/h7,9H,3-6H2,1-2 H3,(H,12,15); LNNVYJLFRUGBHR-UHFFFAOYSA-N |
Cc1c(cn(n1)C)C(=O)NCC2CCC2; Cn1cc(C(=O)N CC2CCC2)c(C)n1 |
~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide |
| 12947 |  A1H9S |
1 | C12 H13 N3 O2 | InChI=1S/C12H13N3O2/c16-1 1-10(8-14-12(17)15-11)13- 7-6-9-4-2-1-3-5-9/h1-5,8, 13H,6-7H2,(H2,14,15,16,17 ); YTAWLGVMCALKQG-UHFFFAOYSA-N |
Oc1ncc(NCCc2ccccc2)c(O)n1; c1ccc(cc1)CCN c2cnc(nc2O)O |
5-(2-phenylethylamino)pyrimidine-2,4-diol |
| 12948 |  A1H9T |
1 | C9 H6 F N3 O S | InChI=1S/C9H6FN3OS/c10-7- 4-2-1-3-6(7)8(14)12-9-13- 11-5-15-9/h1-5H,(H,12,13, 14); PVIJYXUXYUQGKX-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)Nc2nncs2)F; Fc1ccccc1C(= O)Nc2scnn2 |
2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide; 2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide |
| 12949 |  A1H9U |
2 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-3-1 0(13)12-9-6-4-5-8(11)7(9) 2/h4-6H,3,11H2,1-2H3,(H,1 2,13); XFEFCFAFNZDPDF-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1C)N; CCC(=O)Nc1cccc(N)c 1C |
~{N}-(3-azanyl-2-methyl-phenyl)propanamide; N-(3-amino-2-methylphenyl)propanamide |
| 12950 |  A1H9V |
1 | C5 H9 N3 O2 S | InChI=1S/C5H9N3O2S/c1-8(2 )11(9,10)5-3-6-7-4-5/h3-4 H,1-2H3,(H,6,7); HEIPZBCMZXCIPT-UHFFFAOYSA-N |
CN(C)[S](=O)(=O)c1c[nH]nc1; CN(C)S(=O)(= O)c1c[nH]nc1 |
~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide; N,N-dimethyl-1H-pyrazole-4-sulfonamide |
| 12951 |  A1H9W |
1 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-8-7( 6-9)2-4-10-5-3-7/h8-9H,2- 6H2,1H3; YLEIOMUTHKGVET-UHFFFAOYSA-N |
CNC1(CCOCC1)CO; CNC1(CO)CCOCC1 | [4-(methylamino)oxan-4-yl]methanol |
| 12952 |  A1H9X |
1 | C11 H11 N3 O2 | InChI=1S/C11H11N3O2/c15-1 0-9(7-13-11(16)14-10)12-6 -8-4-2-1-3-5-8/h1-5,7,12H ,6H2,(H2,13,14,15,16); PBRBBWKUUQNONR-UHFFFAOYSA-N |
O=C1NC=C(NCc2ccccc2)C(=O)N1; c1ccc(cc1)C NC2=CNC(=O)NC2=O |
5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione; 5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione |
| 12953 |  A1HZ2 |
2 | C16 H18 N2 O6 | InChI=1S/C16H18N2O6/c1-21 -11-5-4-9(13(22-2)14(11)2 3-3)10-8-16(24-18-10)7-6- 12(19)17-15(16)20/h4-5H,6 -8H2,1-3H3,(H,17,19,20)/t 16-/m0/s1; RKTBPSUWUCWUFM-INIZCTEOSA-N |
COc1ccc(C2=NO[C@@]3(CCC(=O)NC3=O)C2)c(OC )c1OC; COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2 )c(OC)c1OC; COc1ccc(c(c1OC)OC)C2=NO[C@]3 (C2)CCC(=O)NC3=O; COc1ccc(c(c1OC)OC)C2=N OC3(C2)CCC(=O)NC3=O |
(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 12954 |  A1HZ3 |
3 | C13 H11 N3 O5 | InChI=1S/C13H11N3O5/c17-1 1-5-6-13(12(18)14-11)7-9( 15-21-13)8-3-1-2-4-10(8)1 6(19)20/h1-4H,5-7H2,(H,14 ,17,18)/t13-/m0/s1; RDQBZCUTPQCLBV-ZDUSSCGKSA-N |
O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C( =O)N1; c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)N C3=O)N(=O)=O; O=C1CC[C]2(CC(=NO2)c3ccccc 3[N](=O)=O)C(=O)N1; c1ccc(c(c1)C2=NOC3(C 2)CCC(=O)NC3=O)N(=O)=O |
(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 12955 |  A1HZ4 |
6 | C26 H29 F3 N2 O4 | InChI=1S/C26H29F3N2O4/c1- 34-21-11-7-6-10-19(21)20- 17-30-22(32)16-24(20)12-1 4-31(15-13-24)23(33)25(35 -2,26(27,28)29)18-8-4-3-5 -9-18/h3-11,20H,12-17H2,1 -2H3,(H,30,32)/t20-,25+/m 0/s1; RLJMERPAJNBSDE-NBGIEHNGSA-N |
COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O )[C@](OC)(c4ccccc4)C(F)(F)F; COc1ccccc1C 2CNC(=O)CC23CCN(CC3)C(=O)C(c4ccccc4)(C(F )(F)F)OC; COc1ccccc1[CH]2CNC(=O)CC23CCN( CC3)C(=O)[C](OC)(c4ccccc4)C(F)(F)F; COc1 ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@ ](c4ccccc4)(C(F)(F)F)OC |
(5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one |
| 12956 |  A1HZ6 |
2 | C14 H14 N2 O4 | InChI=1S/C14H14N2O4/c1-19 -11-5-3-2-4-9(11)10-8-14( 20-16-10)7-6-12(17)15-13( 14)18/h2-5H,6-8H2,1H3,(H, 15,17,18)/t14-/m0/s1; VINFHGWFKCWIPO-AWEZNQCLSA-N |
COc1ccccc1C2=NO[C@]3(C2)CCC(=O)NC3=O; CO c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2; COc 1ccccc1C2=NOC3(C2)CCC(=O)NC3=O; COc1cccc c1C2=NO[C]3(CCC(=O)NC3=O)C2 |
(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 12957 |  A1HZ7 |
3 | C13 H11 Cl N2 O3 | InChI=1S/C13H11ClN2O3/c14 -9-4-2-1-3-8(9)10-7-13(19 -16-10)6-5-11(17)15-12(13 )18/h1-4H,5-7H2,(H,15,17, 18)/t13-/m0/s1; BUCCPXBJMQOJMQ-ZDUSSCGKSA-N |
c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)Cl ; Clc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2; c 1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)Cl; Cl c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2 |
(5~{S})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 12958 |  A1I |
1 | C12 H15 N3 O3 | InChI=1S/C12H15N3O3/c16-1 1(8-3-1-2-4-8)15-10(12(17 )18)5-9-6-13-7-14-9/h1-2, 6-8,10H,3-5H2,(H,13,14)(H ,15,16)(H,17,18)/t10-/m0/ s1; SKAVNIUEIPWYLP-JTQLQIEISA-N |
c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2; c1 c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2; OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2; O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1; OC( =O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2 |
N-(cyclopent-3-ene-1-carbonyl)-L-histidine |
| 12959 |  A1IA4 |
2 | C16 H17 N3 O4 | InChI=1S/C16H17N3O4/c20-1 4-10-19(9-13(15(14)21)16( 22)23)12-3-1-11(2-4-12)18 -7-5-17-6-8-18/h1-4,9-10, 17,20H,5-8H2,(H,22,23); QDMRKYATDZSKFZ-UHFFFAOYSA-N |
OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC 3; c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O) C(=O)O |
5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid |
| 12960 |  A1IA5 |
6 | C11 H7 Cl N2 O4 | InChI=1S/C11H7ClN2O4/c12- 6-3-1-5(2-4-6)9-13-7(11(1 7)18)8(15)10(16)14-9/h1-4 ,15H,(H,17,18)(H,13,14,16 ); XNDKQQKHTBDWNQ-UHFFFAOYSA-N |
c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl; O C(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2 |
2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid |
| 12961 |  A1IA6 |
6 | C15 H10 N2 O4 | InChI=1S/C15H10N2O4/c18-1 2-11(15(20)21)16-13(17-14 (12)19)10-6-5-8-3-1-2-4-9 (8)7-10/h1-7,18H,(H,20,21 )(H,16,17,19); HQQIELXMZFSTOA-UHFFFAOYSA-N |
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2; c1ccc2cc(ccc2c1)C3=NC(=C(C(=O)N3)O)C(=O )O |
2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid |
| 12962 |  A1IA7 |
2 | C17 H12 N2 O4 | InChI=1S/C17H12N2O4/c20-1 4-13(17(22)23)18-15(19-16 (14)21)12-8-6-11(7-9-12)1 0-4-2-1-3-5-10/h1-9,20H,( H,22,23)(H,18,19,21); WBTZMLOTPWUTHO-UHFFFAOYSA-N |
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccc cc3; c1ccc(cc1)c2ccc(cc2)C3=NC(=C(C(=O)N 3)O)C(=O)O |
5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid |
| 12963 |  A1IA8 |
2 | C19 H13 N3 O4 | InChI=1S/C19H13N3O4/c20-1 0-9-11-5-7-12(8-6-11)13-3 -1-2-4-14(13)17-21-15(19( 25)26)16(23)18(24)22-17/h 1-8,23H,9H2,(H,25,26)(H,2 1,22,24); DQXZBDKWVUQVCP-UHFFFAOYSA-N |
c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O) N3)O)C(=O)O; OC(=O)C1=C(O)C(=O)NC(=N1)c2 ccccc2c3ccc(CC#N)cc3 |
2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid |
| 12964 |  A1IB1 |
2 | C12 H17 N | InChI=1S/C12H17N/c1-2-4-1 1(5-3-1)10-12-6-8-13-9-7- 12/h1-5,12-13H,6-10H2; ABGXADJDTPFFSZ-UHFFFAOYSA-N |
c1ccc(cc1)CC2CCNCC2; C1CC(CCN1)Cc2ccccc2 | 4-(phenylmethyl)piperidine |
| 12965 |  A1IB5 |
1 | C16 H20 Cl N3 O2 | InChI=1S/C16H20ClN3O2/c1- 11-7-13(9-19(2)16(11)21)1 5-18-14(17)10-20(15)8-12- 3-5-22-6-4-12/h7,9-10,12H ,3-6,8H2,1-2H3; UEHOXEWBUJAXSW-UHFFFAOYSA-N |
CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl; CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3 |
5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one |
| 12966 |  A1IB6 |
1 | C28 H27 N7 O6 S | InChI=1S/C28H27N7O6S/c1-3 -34(42(38,39)20-8-9-21(40 -2)19(11-20)12-29)15-22-2 4(36)25(37)28(41-22)35-14 -18(7-6-17-5-4-10-31-13-1 7)23-26(30)32-16-33-27(23 )35/h4-5,8-11,13-14,16,22 ,24-25,28,36-37H,3,15H2,1 -2H3,(H2,30,32,33); CNRYAFNRBRLDCL-UHFFFAOYSA-N |
CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c 3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc (c(c5)C#N)OC; CCN(C[CH]1O[CH]([CH](O)[CH ]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O )(=O)c5ccc(OC)c(c5)C#N; CCN(C[C@H]1O[C@H ]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c( N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N; C CN(CC1C(C(C(O1)n2cc(c3c2ncnc3N)C#Cc4cccn c4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC |
~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide |
| 12967 |  A1IB8 |
1 | C27 H25 F3 N8 O | InChI=1S/C27H25F3N8O/c1-1 5(2)37-13-20(27(28,29)30) 35-24(37)18-6-4-16(5-7-18 )12-38-25-19(11-34-38)10- 31-23(36-25)21-22(17-8-9- 17)32-14-33-26(21)39-3/h4 -7,10-11,13-15,17H,8-9,12 H2,1-3H3; KCBWAFJCKVKYHO-UHFFFAOYSA-N |
COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6 nc(cn6C(C)C)C(F)(F)F)c4n3; CC(C)n1cc(nc1 c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC 6)cn3)C(F)(F)F |
6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
| 12968 |  A1IBC |
1 | C10 H13 N O2 S | InChI=1S/C10H13NO2S/c12-1 4(13,11-8-9-6-7-9)10-4-2- 1-3-5-10/h1-5,9,11H,6-8H2; ZEEQKMBWAJJCNO-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)NCC2CC2; O=[S](=O)(NC C1CC1)c2ccccc2 |
~{N}-(cyclopropylmethyl)benzenesulfonamide |
| 12969 |  A1IBD |
1 | C10 H16 N2 O2 S | InChI=1S/C10H16N2O2S/c1-8 -3-5-10(6-4-8)15(13,14)12 -7-9(2)11/h3-6,9,12H,7,11 H2,1-2H3/t9-/m0/s1; IDMMCFWFSJXQMU-VIFPVBQESA-N |
C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1; C[C@H] (N)CN[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1) S(=O)(=O)NC[C@H](C)N; Cc1ccc(cc1)S(=O)(= O)NCC(C)N |
~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide |
| 12970 |  A1IBE |
2 | C9 H13 F N2 O3 S | InChI=1S/C9H13FN2O3S/c10- 8-3-1-2-4-9(8)16(14,15)12 -6-7(13)5-11/h1-4,7,12-13 H,5-6,11H2/t7-/m0/s1; XRJZVFBXOJFVLU-ZETCQYMHSA-N |
c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O; c1ccc(c( c1)F)S(=O)(=O)NC[C@H](CN)O; NC[C@H](O)CN [S](=O)(=O)c1ccccc1F; NC[CH](O)CN[S](=O) (=O)c1ccccc1F |
~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide |
| 12971 |  A1IBG |
1 | C9 H13 F N2 O3 S | InChI=1S/C9H13FN2O3S/c10- 8-3-1-2-4-9(8)16(14,15)12 -6-7(13)5-11/h1-4,7,12-13 H,5-6,11H2/t7-/m1/s1; XRJZVFBXOJFVLU-SSDOTTSWSA-N |
c1ccc(c(c1)F)S(=O)(=O)NC[C@@H](CN)O; c1c cc(c(c1)F)S(=O)(=O)NCC(CN)O; NC[CH](O)CN [S](=O)(=O)c1ccccc1F; NC[C@@H](O)CN[S](= O)(=O)c1ccccc1F |
~{N}-[(2~{R})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide |
| 12972 |  A1IBI |
1 | C11 H17 N O | InChI=1S/C11H17NO/c1-8-5- 4-6-9(2)11(8)13-7-10(3)12 /h4-6,10H,7,12H2,1-3H3/t1 0-/m0/s1; VLPIATFUUWWMKC-JTQLQIEISA-N |
Cc1cccc(c1OC[C@H](C)N)C; C[CH](N)COc1c(C )cccc1C; Cc1cccc(c1OCC(C)N)C; C[C@H](N)C Oc1c(C)cccc1C |
(2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine |
| 12973 |  A1IBM |
1 | C34 H56 O4 | InChI=1S/C34H56O4/c1-22-2 4(19-26(35)21-31(22)36)12 -11-23-9-7-17-34(6)29(23) 13-14-30(34)27(10-8-16-32 (2,3)37)28-20-25(28)15-18 -33(4,5)38/h11-12,25-31,3 5-38H,1,7-10,13-21H2,2-6H 3/b23-11+,24-12-/t25-,26+ ,27+,28-,29+,30-,31+,34+/ m1/s1; IKZQBCYVSWLJFE-OGUMBUAASA-N |
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3= C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C) O)[C@@H]4C[C@H]4CCC(C)(C)O; CC(C)(O)CCC[ CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C( CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; CC 12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC (C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@@ H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H ]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H] (O)C4=C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 12974 |  A1IBN |
1 | C18 H22 N2 O2 | InChI=1S/C18H22N2O2/c1-5- 13-9-16(10-14(6-2)18(13)2 2-4)20-19-15-8-7-12(3)17( 21)11-15/h7-11,21H,5-6H2, 1-4H3/b20-19-; BEBLURJWHJAXSU-VXPUYCOJSA-N |
CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2; CCc 1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C; CCc1 cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C |
5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol |
| 12975 |  A1IBO |
1 | C18 H20 F2 N2 O2 S | InChI=1S/C18H20F2N2O2S/c1 -12(2)13-5-4-6-14(7-13)18 (21)11-22(3)25(23,24)17-9 -15(19)8-16(20)10-17/h4-1 0,18H,1,11,21H2,2-3H3/t18 -/m0/s1; UBWQUDPTHTZTJA-SFHVURJKSA-N |
CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc (cc(c2)F)F)N; CN(C[CH](N)c1cccc(c1)C(C)= C)[S](=O)(=O)c2cc(F)cc(F)c2; CN(C[C@H](N )c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F )c2; CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2c c(cc(c2)F)F)N |
~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 12976 |  A1IBP |
1 | C15 H16 F2 N2 O2 S | InChI=1S/C15H16F2N2O2S/c1 -19(10-15(18)11-5-3-2-4-6 -11)22(20,21)14-8-12(16)7 -13(17)9-14/h2-9,15H,10,1 8H2,1H3/t15-/m0/s1; FNCHZOWWNSAAOH-HNNXBMFYSA-N |
CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F ; CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F) cc(F)c2; CN(C[C@H](N)c1ccccc1)[S](=O)(=O )c2cc(F)cc(F)c2; CN(C[C@@H](c1ccccc1)N)S (=O)(=O)c2cc(cc(c2)F)F |
~{N}-[(2~{R})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 12977 |  A1IBQ |
1 | C14 H14 F2 N2 O2 S | InChI=1S/C14H14F2N2O2S/c1 5-11-6-12(16)8-13(7-11)21 (19,20)18-9-14(17)10-4-2- 1-3-5-10/h1-8,14,18H,9,17 H2/t14-/m1/s1; FPOUFZSSRLIPGZ-CQSZACIVSA-N |
c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N; N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccc cc2; N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1) c2ccccc2; c1ccc(cc1)[C@@H](CNS(=O)(=O)c2 cc(cc(c2)F)F)N |
~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide |
| 12978 |  A1IBR |
1 | C15 H16 F2 N2 O2 S | InChI=1S/C15H16F2N2O2S/c1 -19(10-15(18)11-5-3-2-4-6 -11)22(20,21)14-8-12(16)7 -13(17)9-14/h2-9,15H,10,1 8H2,1H3/t15-/m1/s1; FNCHZOWWNSAAOH-OAHLLOKOSA-N |
CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F) cc(F)c2; CN(CC(c1ccccc1)N)S(=O)(=O)c2cc( cc(c2)F)F; CN(C[CH](N)c1ccccc1)[S](=O)(= O)c2cc(F)cc(F)c2; CN(C[C@H](c1ccccc1)N)S (=O)(=O)c2cc(cc(c2)F)F |
~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| 12979 |  A1IBV |
1 | C17 H16 Cl N3 O | InChI=1S/C17H16ClN3O/c1-1 2-8-14(10-20(2)17(12)22)1 6-19-15(18)11-21(16)9-13- 6-4-3-5-7-13/h3-8,10-11H, 9H2,1-2H3; NCQBXRVQMFGJAV-UHFFFAOYSA-N |
CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3; CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl |
5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one |
| 12980 |  A1ICG |
2 | C21 H21 Br N2 O4 | InChI=1S/C21H21BrN2O4/c1- 12-8-15(22)4-6-17(12)23-1 9(26)11-24(3)10-14-9-20(2 7)28-21-13(2)18(25)7-5-16 (14)21/h4-9,25H,10-11H2,1 -3H3,(H,23,26); VRVRPZJTYVPJNC-UHFFFAOYSA-N |
Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc( c3C)O)Br; CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC (=O)Oc3c(C)c(O)ccc23 |
~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide |
| 12981 |  A1ICK |
4 | C24 H29 F2 N5 O2 S | InChI=1S/C24H29F2N5O2S/c1 -14(24(32)33)9-15-5-6-20( 34-4)19(10-15)28-23-18(12 -27)17(22(25)26)11-21(29- 23)31-8-7-16(13-31)30(2)3 /h5-6,10-11,14,16,22H,7-9 ,13H2,1-4H3,(H,28,29)(H,3 2,33)/t14-,16-/m0/s1; LPDOIXPRZOWBJV-HOCLYGCPSA-N |
CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C )C)C(F)F)C#N)SC)C(=O)O; CSc1ccc(C[C@H](C )C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@ H](C3)N(C)C; CSc1ccc(C[CH](C)C(O)=O)cc1N c2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C; C [C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@ H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O |
(2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid |
| 12982 |  A1ICR |
1 | O51 V20 | InChI=1S/51O.20V/q32*-2;1 9*-1;20*+4; UMGUOOQNHDXOEA-UHFFFAOYSA-N |
[O-2]=[V+4]12[O-2][V+4]34(=[O-])[O-2][V+ 4]56(=[O-])[O-2][V+4]78(=[O-])[O-2]3[V+4 ]93(=[O-])[O-2]7[V+4]7(=[O-])[O-2][V+4]% 10%11(=[O-])[O-2]9[V+4]9(=[O-])([O-2]43) [O-2]1[V+4]1(=[O-])([O-2]9%10)[O-2][V+4] 3(=[O-])([O-2]%11)[O-2]4[V+4](=[O-])([O- 2]7[V+4]7(=[O-])[O-2]8[V+4]89(=[O-])[O-2 ]7[V+4]4(=[O-])[O-2]3[V+4]3(=[O-])([O-2] 8)[O-2]1[V+4]1(=[O-])[O-2]2[V+4](=[O-])( [O-2]5[V+4](=[O-])([O-2]31)[O-2]69)[O-2] [V+4](=[O-])(=[O-])([O-2])[O-2])[O-2][V+ 4](=[O-2])(=[O-2])([O-2])[O-2]; [O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O-].[O--].[O--].[O--].[O--].[V+4][O-- ][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[ O--][V+4][O--][V+4]4([O--][V+4]([O--][V+ 4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[ O--][V+4][O--][V+4][O--][V+4]([O--]3)[O- -][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O --][V+4]([O--]5)[O--][V+4]([O--]2)([O--] [V+4](=[O--])[O--]6)[O--]4 |
Polyoxidovanadate complex; VUF-6884 |
| 12983 |  A1ID8 |
2 | C24 H26 Br F2 N3 O2 | InChI=1S/C24H26BrF2N3O2/c 1-32-22-7-6-20-24(30-22)1 7(8-9-28-20)21(31)12-14-2 -4-16(5-3-14)29-13-15-10- 18(26)23(25)19(27)11-15/h 6-11,14,16,21,29,31H,2-5, 12-13H2,1H3/t14-,16-,21-/ m0/s1; RCLQISQKEHCDJQ-HTZUNMPGSA-N |
COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc( c(c(c4)F)Br)F)O; COc1ccc2nccc([C@@H](O)C [C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4) c2n1; COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(C C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc( [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c( F)c4)c2n1 |
(1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol |
| 12984 |  A1ID9 |
2 | C24 H26 Br F2 N3 O2 | InChI=1S/C24H26BrF2N3O2/c 1-32-22-7-6-20-24(30-22)1 7(8-9-28-20)21(31)12-14-2 -4-16(5-3-14)29-13-15-10- 18(26)23(25)19(27)11-15/h 6-11,14,16,21,29,31H,2-5, 12-13H2,1H3/t14-,16-,21-/ m1/s1; RCLQISQKEHCDJQ-IUSZMWJPSA-N |
COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc( c(c(c4)F)Br)F)O; COc1ccc2nccc([C@H](O)C[ C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c 2n1; COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(C C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc( [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c( F)c4)c2n1 |
(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol |
| 12985 |  A1IDA |
1 | C16 H12 N4 S | InChI=1S/C16H12N4S/c1-20- 9-6-14(19-20)13-2-3-15-16 (18-13)12(10-21-15)11-4-7 -17-8-5-11/h2-10H,1H3; LXGOVQVQBLFWHN-UHFFFAOYSA-N |
Cn1ccc(n1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1 ccc(n1)c2ccc3scc(c4ccncc4)c3n2 |
5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine |
| 12986 |  A1IDB |
1 | C16 H12 N4 S | InChI=1S/C16H12N4S/c1-20- 9-12(8-18-20)14-2-3-15-16 (19-14)13(10-21-15)11-4-6 -17-7-5-11/h2-10H,1H3; YILJPZBPSVVVEP-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1 cc(cn1)c2ccc3scc(c4ccncc4)c3n2 |
5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine |
| 12987 |  A1IDC |
1 | C15 H13 N5 S2 | InChI=1S/C15H13N5S2/c1-9- 7-20(2)19-15(9)18-13-4-3- 12-14(17-13)10(8-21-12)11 -5-6-16-22-11/h3-8H,1-2H3 ,(H,17,18,19); ZESZPGWEQAVONG-UHFFFAOYSA-N |
Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1; Cc 1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccns4)C |
~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine |
| 12988 |  A1IDD |
1 | C16 H15 N7 | InChI=1S/C16H15N7/c1-22-1 0-12(8-19-22)15-3-5-23-16 (21-15)14(9-20-23)11-2-4- 18-13(6-11)7-17/h2-6,8-10 H,7,17H2,1H3; FVQBDHAVXPEVEZ-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccn3c(n2)c(cn3)c4ccnc(c4)CN; Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2 |
[4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine |
| 12989 |  A1IDF |
1 | C17 H15 N5 S | InChI=1S/C17H15N5S/c1-11- 9-22(2)21-17(11)20-15-4-3 -14-16(19-15)13(10-23-14) 12-5-7-18-8-6-12/h3-10H,1 -2H3,(H,19,20,21); WEAHBTIIZJSGDN-UHFFFAOYSA-N |
Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C; C n1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1 |
~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine |
| 12990 |  A1IDH |
0 | C7 H9 N3 O2 | InChI=1S/C7H9N3O2/c11-4-1 -2-7-6-10(3-5-12)9-8-7/h4 -6H,1-3H2; BBWAOGWKWYPUEC-UHFFFAOYSA-N |
O=CCCc1cn(CC=O)nn1; c1c(nnn1CC=O)CCC=O | 3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal |
| 12991 |  A1IDU |
0 | C20 H16 N2 O7 S2 | InChI=1S/C20H16N2O7S2/c21 -13-3-1-11-5-15(9-19(23)1 7(11)7-13)30(25,26)22-14- 4-2-12-6-16(31(27,28)29)1 0-20(24)18(12)8-14/h1-10, 22-24H,21H2,(H,27,28,29); GCIKNRHROSMLPR-UHFFFAOYSA-N |
Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc (cc(O)c4c3)[S](O)(=O)=O; c1cc(cc2c1cc(cc 2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O )O)N |
6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid |
| 12992 |  A1IDX |
2 | C19 H23 Cl F N3 O4 | InChI=1S/C19H23ClFN3O4/c1 -11(2)3-16(18(25)26)23-17 (19(27)28)7-15-8-22-10-24 (15)9-12-4-13(20)6-14(21) 5-12/h4-6,8,10-11,16-17,2 3H,3,7,9H2,1-2H3,(H,25,26 )(H,27,28)/t16-,17-/m0/s1; OOQXYGMWUYCKSJ-IRXDYDNUSA-N |
CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c 2)C(O)=O)C(O)=O; CC(C)C[C@H](N[C@@H](Cc1 cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O; CC( C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F) C(=O)O; CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1c ncn1Cc2cc(cc(c2)Cl)F)C(=O)O |
(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid |
| 12993 |  A1IE5 |
2 | C20 H22 N4 O3 | InChI=1S/C20H22N4O3/c1-12 -10-16(24-17(22-12)13-6-7 -13)18(25)23-15-5-3-4-14( 11-15)20(2)8-9-21-19(26)2 7-20/h3-5,10-11,13H,6-9H2 ,1-2H3,(H,21,26)(H,23,25) /t20-/m0/s1; GEVKVDLYMGMTDW-FQEVSTJZSA-N |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCN C(=O)O4)C; Cc1cc(nc(n1)C2CC2)C(=O)Nc3ccc c(c3)[C@@]4(CCNC(=O)O4)C; Cc1cc(nc(n1)C2 CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4; C c1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C )CCNC(=O)O4 |
2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide |
| 12994 |  A1IE9 |
1 | C18 H20 F N5 O3 S | InChI=1S/C18H20FN5O3S/c19 -28(25,26)14-8-6-13(7-9-1 4)22-18-23-16-15(20-11-21 -16)17(24-18)27-10-12-4-2 -1-3-5-12/h6-9,11-12H,1-5 ,10H2,(H2,20,21,22,23,24); QWYVXDRSMMAVGY-UHFFFAOYSA-N |
F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH ]cnc4n2)cc1; c1cc(ccc1Nc2nc3c(c(n2)OCC4C CCCC4)[nH]cn3)S(=O)(=O)F |
4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride |
| 12995 |  A1IEV |
1 | C26 H31 F3 N5 O2 | InChI=1S/C26H31F3N5O2/c1- 17-5-4-10-32(14-17)15-18- 11-21(26(27,28)29)23-31-3 4(24(36)33(23)16-18)20-7- 3-6-19(12-20)25(2)8-9-30- 22(35)13-25/h3,6-7,11-12, 16-17,31H,4-5,8-10,13-15H 2,1-2H3,(H,30,35)/t17-,25 +/m0/s1; GLRABWKIRQDHOH-SSOJOUAXSA-N |
C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F) F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C; C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c 4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F; CC 1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C 3=O)c4cccc(c4)C5(CCNC(=O)C5)C; C[CH]1CCC N(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C ]5(C)CCNC(=O)C5)C(F)(F)F |
8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| 12996 |  A1IEW |
1 | C28 H32 F3 N7 O | InChI=1S/C28H32F3N7O/c1-1 8-6-5-9-36(14-18)15-20-10 -23(28(29,30)31)24-34-38( 26(39)37(24)16-20)22-8-4- 7-21(11-22)27(12-19(2)13- 27)25-33-32-17-35(25)3/h4 ,7-8,10-11,16-19H,5-6,9,1 2-15H2,1-3H3/t18-,19-,27+ /m0/s1; MIDJBXBDZRDWNR-RWYJCYHVSA-N |
CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C 5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[CH] 1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F) F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[ C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4 )C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[C @H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F) (F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nnc n6C |
8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| 12997 |  A1IEY |
1 | C19 H13 Cl F N O3 | InChI=1S/C19H13ClFNO3/c20 -14-8-16(11-22-10-14)25-1 9(23)17-7-6-15(9-18(17)21 )24-12-13-4-2-1-3-5-13/h1 -11H,12H2; KPTCFQSFRDOBIJ-UHFFFAOYSA-N |
c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3 )Cl; Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(C l)c3 |
(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate |
| 12998 |  A1IF1 |
1 | C14 H11 Cl F N O3 | InChI=1S/C14H11ClFNO3/c1- 2-19-10-3-4-12(13(16)6-10 )14(18)20-11-5-9(15)7-17- 8-11/h3-8H,2H2,1H3; YZLWOCVNTNMLKO-UHFFFAOYSA-N |
CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl; CCOc 1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2 |
(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate |
| 12999 |  A1IF8 |
4 | C32 H53 F2 N8 O8 | InChI=1S/C32H52F2N8O8/c1- 5-6-12-22(39-28(46)24-14- 31(33,34)18-42(24)29(47)1 9(2)38-26(44)15-37-41-35) 27(45)40-25(13-21-10-8-7- 9-11-21)32(49)30(4,48)17- 36-23(16-43)20(3)50-32/h1 6,19-25,35-36,48-49H,5-15 ,17-18H2,1-4H3,(H2-,38,39 ,40,44,45,46)/p+1/t19-,20 +,22-,23+,24-,25-,30+,32- /m0/s1; RZBRYLLVVLXELI-JBOYJDAMSA-O |
CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C) C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O) CN=[N+]=N)(F)F; CCCC[C@@H](C(=O)N[C@@H]( CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C )C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H ](C)NC(=O)CN=[N+]=N)(F)F; CCCC[CH](NC(=O )[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N +]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C )[CH](NC[C]3(C)O)C=O; CCCC[C@H](NC(=O)[C @@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N +]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@ H](C)[C@H](NC[C@@]3(C)O)C=O |
azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium; epoxyketone inhibitor LU-001i |
| 13000 |  A1IFK |
8 | C47 H70 N6 O11 | InChI=1S/C47H70N6O11/c1-3 2-38(28-54)48-31-46(5,59) 47(60,63-32)40(26-33-13-9 -7-10-14-33)51-42(56)37(2 5-34-17-19-36(61-6)20-18- 34)50-43(57)39(30-62-29-3 5-15-11-8-12-16-35)49-41( 55)27-52-21-23-53(24-22-5 2)44(58)64-45(2,3)4/h8,11 -12,15-20,28,32-33,37-40, 48,59-60H,7,9-10,13-14,21 -27,29-31H2,1-6H3,(H,49,5 5)(H,50,57)(H,51,56)/t32- ,37+,38-,39+,40+,46-,47+/ m1/s1; FDFHFRDWGTWFBD-WFEKHOLKSA-N |
COc1ccc(C[CH](NC(=O)[CH](COCc2ccccc2)NC( =O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[CH]( CC4CCCCC4)[C]5(O)O[CH](C)[CH](NC[C]5(C)O )C=O)cc1; CC1C(NCC(C(O1)(C(CC2CCCCC2)NC( =O)C(Cc3ccc(cc3)OC)NC(=O)C(COCc4ccccc4)N C(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C= O; C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H] (CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC( =O)[C@H](COCc4ccccc4)NC(=O)CN5CCN(CC5)C( =O)OC(C)(C)C)O)(C)O)C=O; COc1ccc(C[C@H]( NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3 )C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[ C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)c c1 |
tert-butyl 4-[2-[[(2S)-1-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate; epoxyketone inhibitor 13 |
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