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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 16601 | A1IH7 | 1 | C9 H10 O3 | InChI=1S/C9H10O3/c10-6-8- 3-1-7(2-4-8)5-9(11)12/h1- 4,10H,5-6H2,(H,11,12); FWZBPBKAANKOJQ-UHFFFAOYSA-N |
OCc1ccc(CC(O)=O)cc1; c1cc(ccc1CC(=O)O)CO | 2-[4-(hydroxymethyl)phenyl]ethanoic acid |
| 16602 | A1IH8 | 0 | C8 H16 O2 | InChI=1S/C8H16O2/c9-5-7-1 -2-8(6-10)4-3-7/h7-10H,1- 6H2/t7-,8-; YIMQCDZDWXUDCA-ZKCHVHJHSA-N |
OC[CH]1CC[CH](CO)CC1; C1CC(CCC1CO)CO; OC [C@@H]1CC[C@@H](CO)CC1 |
[4-(hydroxymethyl)cyclohexyl]methanol |
| 16603 | A1IH9 CHEMBL4293722 |
2 | C8 H12 N2 O | InChI=1S/C8H12N2O/c1-10(2 )6-7-8(11)4-3-5-9-7/h3-5, 11H,6H2,1-2H3; NUMYETXZBQVFDX-UHFFFAOYSA-N |
CN(C)Cc1c(cccn1)O; CN(C)Cc1ncccc1O | 2-[(dimethylamino)methyl]pyridin-3-ol |
| 16604 | A1IHA | 1 | C48 H65 N5 O6 S | InChI=1S/C48H65N5O6S/c1-3 4-22-35(2)47(36(3)23-34)6 0(56,57)52-41-15-16-43-42 (27-41)51-44(53(43)32-37- 12-8-7-9-13-37)14-10-5-4- 6-11-17-49-46(55)33-59-21 -20-58-19-18-50-45(54)31- 48-28-38-24-39(29-48)26-4 0(25-38)30-48/h7-9,12-13, 15-16,22-23,27,38-40,52H, 4-6,10-11,14,17-21,24-26, 28-33H2,1-3H3,(H,49,55)(H ,50,54)/t38?,39?,40?,48-; IJAYHYHHCUGBHR-JBJVHCDMSA-N |
Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n 3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC5 6CC7CC(C5)CC(C7)C6)C; Cc1cc(C)c(c(C)c1)[ S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC (=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)n c3c2 |
2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide |
| 16605 | A1IHB | 1 | C42 H54 N4 O3 S | InChI=1S/C42H54N4O3S/c1-2 9-18-30(2)41(31(3)19-29)5 0(48,49)45-36-15-16-38-37 (23-36)44-39(46(38)28-32- 12-8-7-9-13-32)14-10-5-4- 6-11-17-43-40(47)27-42-24 -33-20-34(25-42)22-35(21- 33)26-42/h7-9,12-13,15-16 ,18-19,23,33-35,45H,4-6,1 0-11,14,17,20-22,24-28H2, 1-3H3,(H,43,47)/t33?,34?, 35?,42-; ICJUXBWVXRFIBW-UGDOBHGRSA-N |
Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n 3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC( C7)C6)C; Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2 ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC (CC(C7)C5)C6)nc3c2 |
2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide |
| 16606 | A1IHC | 1 | C22 H22 Cl F N4 O3 | InChI=1S/C22H22ClFN4O3/c1 -3-21(29)28-7-6-14(11-28) 31-20-9-15-18(10-19(20)30 -2)25-12-26-22(15)27-13-4 -5-17(24)16(23)8-13/h4-5, 8-10,12,14H,3,6-7,11H2,1- 2H3,(H,25,26,27)/t14-/m0/ s1; GBUJQSIKHBSPDW-AWEZNQCLSA-N |
CCC(=O)N1CC[C@@H](C1)Oc2cc3c(Nc4ccc(F)c( Cl)c4)ncnc3cc2OC; CCC(=O)N1CCC(C1)Oc2cc3 c(cc2OC)ncnc3Nc4ccc(c(c4)Cl)F; CCC(=O)N1 CC[C@@H](C1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c( c4)Cl)F; CCC(=O)N1CC[CH](C1)Oc2cc3c(Nc4c cc(F)c(Cl)c4)ncnc3cc2OC |
1-[(3~{S})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]propan-1-one |
| 16607 | A1IHD CHEMBL3943577 |
1 | C22 H20 Cl F N4 O3 | InChI=1S/C22H20ClFN4O3/c1 -3-21(29)28-7-6-14(11-28) 31-20-9-15-18(10-19(20)30 -2)25-12-26-22(15)27-13-4 -5-17(24)16(23)8-13/h3-5, 8-10,12,14H,1,6-7,11H2,2H 3,(H,25,26,27)/t14-/m1/s1; RRYVMXZRMQEAHZ-CQSZACIVSA-N |
COc1cc2c(cc1OC3CCN(C3)C(=O)C=C)c(ncn2)Nc 4ccc(c(c4)Cl)F; COc1cc2ncnc(Nc3ccc(F)c(C l)c3)c2cc1O[CH]4CCN(C4)C(=O)C=C; COc1cc2 c(cc1O[C@@H]3CCN(C3)C(=O)C=C)c(ncn2)Nc4c cc(c(c4)Cl)F; COc1cc2ncnc(Nc3ccc(F)c(Cl) c3)c2cc1O[C@@H]4CCN(C4)C(=O)C=C |
1-[(3~{R})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one |
| 16608 | A1IHE | 2 | C25 H24 Cl2 N2 O7 S | InChI=1S/C25H24Cl2N2O7S/c 1-3-8-34-23-22(35-12-20-2 8-17-7-4-13(24(32)33)9-18 (17)29(20)2)21(31)19(11-3 0)36-25(23)37-14-5-6-15(2 6)16(27)10-14/h1,4-7,9-10 ,19,21-23,25,30-31H,8,11- 12H2,2H3,(H,32,33)/t19-,2 1+,22+,23-,25-/m1/s1; QFRHUULPFZESGE-BQYMIBSYSA-N |
Cn1c2cc(ccc2nc1COC3C(C(OC(C3OCC#C)Sc4ccc (c(c4)Cl)Cl)CO)O)C(=O)O; Cn1c(CO[C@H]2[C @@H](O)[C@@H](CO)O[C@H](Sc3ccc(Cl)c(Cl)c 3)[C@@H]2OCC#C)nc4ccc(cc14)C(O)=O; Cn1c( CO[CH]2[CH](O)[CH](CO)O[CH](Sc3ccc(Cl)c( Cl)c3)[CH]2OCC#C)nc4ccc(cc14)C(O)=O; Cn1 c2cc(ccc2nc1CO[C@H]3[C@H]([C@H](O[C@@H]( [C@@H]3OCC#C)Sc4ccc(c(c4)Cl)Cl)CO)O)C(=O )O |
2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-3-prop-2-ynoxy-oxan-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid |
| 16609 | A1IHG | 0 | C16 H13 N O3 S | InChI=1S/C16H13NO3S/c17-1 2(16(19)20)8-9-5-6-14-11( 7-9)15(18)10-3-1-2-4-13(1 0)21-14/h1-7,12H,8,17H2,( H,19,20)/t12-/m0/s1; PGYDVFPQXDLACU-LBPRGKRZSA-N |
c1ccc2c(c1)C(=O)c3cc(ccc3S2)CC(C(=O)O)N; N[CH](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O; N[C@@H](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)= O; c1ccc2c(c1)C(=O)c3cc(ccc3S2)C[C@@H](C (=O)O)N |
(S)-2-amino-3-(9-oxo-9H-thioxanthen-2-yl)propanoic acid; (2S)-2-azanyl-3-(9-oxidanylidenethioxanthen-2-yl)propanoic acid |
| 16610 | A1IHH | 2 | C21 H17 N3 O2 | InChI=1S/C21H17N3O2/c25-2 1(19-15-22-20-8-4-5-13-24 (19)20)23-14-16-9-11-18(1 2-10-16)26-17-6-2-1-3-7-1 7/h1-13,15H,14H2,(H,23,25 ); KREXXCYAXOASHX-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc4n3cccc 4; O=C(NCc1ccc(Oc2ccccc2)cc1)c3cnc4ccccn 34 |
~{N}-[(4-phenoxyphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide |
| 16611 | A1IHI | 0 | C8 H19 N O | InChI=1S/C8H19NO/c9-7-5-3 -1-2-4-6-8-10/h10H,1-9H2; WDCOJSGXSPGNFK-UHFFFAOYSA-N |
NCCCCCCCCO; C(CCCCO)CCCN | 8-azanyloctan-1-ol |
| 16612 | A1IHJ CHEMBL3961833 |
1 | C20 H19 Cl F3 N3 O4 | InChI=1S/C20H19ClF3N3O4/c 1-20(2,24)8-27(14-5-11(21 )12(22)6-13(14)23)15-7-25 -16(18(26-15)31-3)17(28)9 -4-10(9)19(29)30/h5-7,9-1 0H,4,8H2,1-3H3,(H,29,30)/ t9-,10-/m0/s1; RVMWIVNHZMXEHS-UWVGGRQHSA-N |
COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(C C(C)(C)F)c3cc(Cl)c(F)cc3F; CC(C)(CN(c1cc (c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)C3CC3C(= O)O)F; CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c (n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F; COc1 nc(cnc1C(=O)[CH]2C[CH]2C(O)=O)N(CC(C)(C) F)c3cc(Cl)c(F)cc3F |
(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid |
| 16613 | A1IHK CHEMBL85728 |
4 | C13 H14 N2 | InChI=1S/C13H14N2/c14-12- 5-1-10(2-6-12)9-11-3-7-13 (15)8-4-11/h1-8H,9,14-15H 2; YBRVSVVVWCFQMG-UHFFFAOYSA-N |
c1cc(ccc1Cc2ccc(cc2)N)N; Nc1ccc(Cc2ccc(N )cc2)cc1 |
4-[(4-aminophenyl)methyl]aniline |
| 16614 | A1IHM | 1 | C74 H134 N4 O32 | InChI=1S/C74H134N4O32/c1- 4-6-8-10-12-14-16-18-19-2 1-23-25-27-29-31-33-52(89 )78-43(44(84)32-30-28-26- 24-22-20-17-15-13-11-9-7- 5-2)40-101-69-61(95)60(94 )63(50(38-81)104-69)106-7 0-62(96)67(64(51(39-82)10 5-70)107-68-55(77-42(3)83 )59(93)58(92)49(37-80)103 -68)110-74(72(99)100)35-4 6(86)54(76)66(109-74)57(9 1)48(88)41-102-73(71(97)9 8)34-45(85)53(75)65(108-7 3)56(90)47(87)36-79/h30,3 2,43-51,53-70,79-82,84-88 ,90-96H,4-29,31,33-41,75- 76H2,1-3H3,(H,77,83)(H,78 ,89)(H,97,98)(H,99,100)/t 43?,44?,45-,46+,47+,48-,4 9-,50-,51+,53+,54+,55-,56 -,57-,58-,59-,60-,61-,62+ ,63+,64+,65+,66-,67-,68-, 69+,70+,73-,74+/m1/s1; FFILOTSTFMXQJC-UFEOOZISSA-N |
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1) CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O )NC(=O)C)OC4(CC(C(C(O4)C(C(COC5(CC(C(C(O 5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O )O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCC CCCCC(=O)NC(CO[C@H]1O[C@H](CO)[C@H](O[C@ @H]2O[C@@H](CO)[C@H](O[C@H]3O[C@H](CO)[C @@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@ ]4(C[C@H](O)[C@H](N)[C@@H](O4)[C@H](O)[C @H](O)CO[C@@]5(C[C@@H](O)[C@H](N)[C@H](O 5)[C@H](O)[C@@H](O)CO)C(O)=O)C(O)=O)[C@@ H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCC C; CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1[C@ @H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@H] ([C@H]([C@H]([C@@H](O2)CO)O[C@@H]3[C@@H] ([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[ C@@]4(C[C@@H]([C@@H]([C@@H](O4)[C@@H]([C @@H](CO[C@@]5(C[C@H]([C@@H]([C@H](O5)[C@ @H]([C@H](CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O )O)O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCCCC CCCCCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[C H]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[ CH](O)[CH]3NC(C)=O)[CH](O[C]4(C[CH](O)[C H](N)[CH](O4)[CH](O)[CH](O)CO[C]5(C[CH]( O)[CH](N)[CH](O5)[CH](O)[CH](O)CO)C(O)=O )C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CCCCC CCCCCCCCC |
(2~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
| 16615 | A1IHN | 1 | C89 H157 N3 O39 | InChI=1S/C89H157N3O39/c1- 6-8-10-12-14-16-18-20-21- 22-23-24-25-27-29-31-33-3 5-37-39-64(107)92-54(55(1 02)38-36-34-32-30-28-26-1 9-17-15-13-11-9-7-2)49-12 0-83-72(113)71(112)76(62( 47-97)123-83)126-85-74(11 5)81(131-89(87(118)119)42 -57(104)66(91-52(5)101)79 (129-89)68(109)59(106)44- 94)77(63(48-98)124-85)127 -82-53(40-50(3)99)75(69(1 10)60(45-95)121-82)125-84 -73(114)80(70(111)61(46-9 6)122-84)130-88(86(116)11 7)41-56(103)65(90-51(4)10 0)78(128-88)67(108)58(105 )43-93/h36,38,53-63,65-85 ,93-98,102-106,108-115H,6 -35,37,39-49H2,1-5H3,(H,9 0,100)(H,91,101)(H,92,107 )(H,116,117)(H,118,119)/t 53-,54?,55?,56+,57+,58-,5 9-,60+,61-,62-,63-,65-,66 +,67-,68+,69+,70+,71-,72- ,73-,74-,75+,76-,77+,78+, 79+,80-,81-,82-,83-,84+,8 5-,88+,89+/m1/s1; DSVZLIFOYQBUPU-ZAMVCBRTSA-N |
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[ C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[ C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O [C@H](CO)[C@H](O)[C@@H](O[C@@]5(C[C@H](O )[C@@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O )CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O [C@@]6(C[C@H](O)[C@H](NC(C)=O)[C@H](O6)[ C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]( O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC; CCCCCCCC CCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H ]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H ]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@@H ]([C@H]([C@@H](O3)CO)O)O[C@H]4[C@@H]([C@ @H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]( [C@H]([C@H](O5)[C@@H]([C@@H](CO)O)O)NC(= O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([ C@@H]([C@H](O6)[C@H]([C@@H](CO)O)O)NC(=O )C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C (O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO )O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C( CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)OC6(CC (C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O) O)C(C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCC CCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[CH]2 O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH] (O[CH]4O[CH](CO)[CH](O)[CH](O[C]5(C[CH]( O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO) C(O)=O)[CH]4O)[CH]3CC(C)=O)[CH](O[C]6(C[ CH](O)[CH](NC(C)=O)[CH](O6)[CH](O)[CH](O )CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CC CCCCCCCCCCCC |
(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{S},5~{S},6~{S})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(docosanoylamino)-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(2-oxidanylidenepropyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
| 16616 | A1IHO | 1 | C21 H21 F5 N4 O2 | InChI=1S/C21H21F5N4O2/c22 -15-4-3-14(10-16(15)23)30 -19(31)2-1-5-20(30)6-8-29 (9-7-20)17-11-18(28-13-27 -17)32-12-21(24,25)26/h3- 4,10-11,13H,1-2,5-9,12H2; AQDBIXQGLAUSIM-UHFFFAOYSA-N |
Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OC C(F)(F)F)ncn4; c1cc(c(cc1N2C(=O)CCCC23CC N(CC3)c4cc(ncn4)OCC(F)(F)F)F)F |
1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one |
| 16617 | A1IHP CHEMBL178018 |
3 | C8 H7 Cl O3 | InChI=1S/C8H7ClO3/c9-6-1- 3-7(4-2-6)12-5-8(10)11/h1 -4H,5H2,(H,10,11); SODPIMGUZLOIPE-UHFFFAOYSA-N |
OC(=O)COc1ccc(Cl)cc1; c1cc(ccc1OCC(=O)O) Cl |
2-(4-chloranylphenoxy)ethanoic acid |
| 16618 | A1IHQ | 3 | C17 H17 B10 Cl N3 O2 S | InChI=1S/C17H17B10ClN3O2S /c28-11-3-1-2-10(6-11)7-1 2(14(33)31-15(9-29)4-5-15 )30-13(32)8-34-27-22-17-1 6-18(17,22)20(16)21(16)19 (16,17)23(17,22,27)25(19, 21,27)26(20,21,27)24(18,2 0,22)27/h1-3,6,9,12,29H,4 -5,7-8H2,(H,30,32)(H,31,3 3)/q+2/b29-9+/t12-/m0/s1; FGDVQLXUNPKISO-YLKBEVOASA-N |
[H]/N=C/C1(CC1)NC(=O)[C@H](Cc2cccc(c2)Cl )NC(=O)CSB3456B789B312B737B88%10B944B559 B611B232[C+]783B4%105[C+]1923; B1234B567 B189B212B33%10B454(B656B433B%1011[C+]282 B795[C+]6312)SCC(=O)NC(Cc1cccc(c1)Cl)C(= O)NC1(CC1)C=N; Clc1cccc(C[C@H](NC(=O)CS[ B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14 [B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B ]%10%18%20[C+]%11%13%15[C+]%16%17%19%20) C(=O)NC%21(CC%21)C=N)c1; Clc1cccc(C[CH]( NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%1 3[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%1 9[B]589[B]%10%18%20[C+]%11%13%15[C+]%16% 17%19%20)C(=O)NC%21(CC%21)C=N)c1 |
carborane inhibitor; carborane inhibitor |
| 16619 | A1IHR | 2 | C34 H43 Cl N4 O7 | InChI=1S/C34H43ClN4O7/c1- 20(29-30(46-29)22-9-6-5-7 -10-22)26-11-8-12-28(40)3 8-25(18-21-13-14-27(44-4) 23(35)17-21)31(41)37-19-3 4(2,3)33(43)39-24(15-16-3 6)32(42)45-26/h5-10,12-14 ,17,20,24-26,29-30H,11,15 -16,18-19,36H2,1-4H3,(H,3 7,41)(H,38,40)(H,39,43)/b 12-8+/t20-,24-,25+,26-,29 +,30+/m0/s1; MSHHVMADHYNOPF-YKWMBZHHSA-N |
C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)N CC(C(=O)N[C@H](C(=O)O1)CCN)(C)C)Cc2ccc(c (c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4; CC(C 1CC=CC(=O)NC(C(=O)NCC(C(=O)NC(C(=O)O1)CC N)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4 ; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH ](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[ CH]3c4ccccc4)cc1Cl; COc1ccc(C[C@H]2NC(=O )\C=C\C[C@H](OC(=O)[C@H](CCN)NC(=O)C(C)( C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4) cc1Cl |
cryptophycin-uD[Dab]; (3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone |
| 16620 | A1IHS CHEMBL2435415 |
1 | C24 H26 N4 O | InChI=1S/C24H26N4O/c29-23 -11-6-12-24(28(23)18-19-7 -2-1-3-8-19)13-15-27(16-1 4-24)22-17-25-20-9-4-5-10 -21(20)26-22/h1-5,7-10,17 H,6,11-16,18H2; OYVQUEIDYQCADD-UHFFFAOYSA-N |
c1ccc(cc1)CN2C(=O)CCCC23CCN(CC3)c4cnc5cc ccc5n4; O=C1CCCC2(CCN(CC2)c3cnc4ccccc4n3 )N1Cc5ccccc5 |
1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one |
| 16621 | A1IHT | 1 | C28 H29 F N6 O S | InChI=1S/C28H29FN6OS/c1-1 9-11-22(14-30-13-19)28(36 )33-15-24-5-6-25(16-33)35 (24)27(21-3-2-4-23(29)12- 21)26-17-34(32-31-26)9-7- 20-8-10-37-18-20/h2-4,8,1 0-14,17-18,24-25,27H,5-7, 9,15-16H2,1H3/t24-,25+,27 -/m0/s1; SJCLQOKUUYZWNP-WEWMWRJBSA-N |
Cc1cc(cnc1)C(=O)N2CC3CCC(C2)N3C(c4cccc(c 4)F)c5cn(nn5)CCc6ccsc6; Cc1cc(cnc1)C(=O) N2C[C@H]3CC[C@@H](C2)N3[C@@H](c4cccc(c4) F)c5cn(nn5)CCc6ccsc6; Cc1cncc(c1)C(=O)N2 C[C@@H]3CC[C@H](C2)N3[C@@H](c4cccc(F)c4) c5cn(CCc6cscc6)nn5; Cc1cncc(c1)C(=O)N2C[ CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(CC c6cscc6)nn5 |
[(1~{S},5~{R})-8-[(~{S})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone |
| 16622 | A1IHU | 7 | C4 H6 Br N3 | InChI=1S/C4H6BrN3/c1-8-4( 6)3(5)2-7-8/h2H,6H2,1H3; ODFDZOQJRPDQDF-UHFFFAOYSA-N |
Cn1c(c(cn1)Br)N; Cn1ncc(Br)c1N | 4-bromanyl-2-methyl-pyrazol-3-amine |
| 16623 | A1IHV | 1 | C28 H29 F N6 O S | InChI=1S/C28H29FN6OS/c1-1 9-11-22(14-30-13-19)28(36 )33-15-24-5-6-25(16-33)35 (24)27(21-3-2-4-23(29)12- 21)26-17-34(32-31-26)9-7- 20-8-10-37-18-20/h2-4,8,1 0-14,17-18,24-25,27H,5-7, 9,15-16H2,1H3/t24-,25+,27 -/m1/s1; SJCLQOKUUYZWNP-CMTIAEDTSA-N |
Cc1cc(cnc1)C(=O)N2CC3CCC(C2)N3C(c4cccc(c 4)F)c5cn(nn5)CCc6ccsc6; Cc1cc(cnc1)C(=O) N2C[C@H]3CC[C@@H](C2)N3[C@H](c4cccc(c4)F )c5cn(nn5)CCc6ccsc6; Cc1cncc(c1)C(=O)N2C [CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(C Cc6cscc6)nn5; Cc1cncc(c1)C(=O)N2C[C@@H]3 CC[C@H](C2)N3[C@H](c4cccc(F)c4)c5cn(CCc6 cscc6)nn5 |
[(1~{S},5~{R})-8-[(~{R})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone |
| 16624 | A1IHW | 1 | C19 H20 N4 O6 Ru2 | InChI=1S/C15H10N4.2C2H4O2 .2H2O.2Ru/c16-9-12-1-5-14 (6-2-12)18-11-19-15-7-3-1 3(10-17)4-8-15;2*1-2(3)4; ;;;/h1-8H,11H2;2*2H,1H3;2 *1H2;;/q3*-2;;;2*+4/p-2; RVPMMJARIZYFTQ-UHFFFAOYSA-L |
C[C@H]1O[Ru]2(O)O[C@@H](C)O[Ru](O)(O1)N( CN2c3ccc(cc3)C#N)c4ccc(cc4)C#N; CC1O[Ru] 23(N(CN([Ru]2(O1)(OC(O3)C)O)c4ccc(cc4)C# N)c5ccc(cc5)C#N)O; C[CH]1O[Ru]2(O)O[CH]( C)O[Ru](O)(O1)N(CN2c3ccc(cc3)C#N)c4ccc(c c4)C#N |
4-[11-(4-cyanophenyl)-1,5-bis($l^{1}-oxidanyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-9-yl]benzenecarbonitrile |
| 16625 | A1IHX | 2 | C4 H5 N3 S | InChI=1S/C4H5N3S/c1-8-4-5 -2-3-6-7-4/h2-3H,1H3; NFHGWQLAJYTULJ-UHFFFAOYSA-N |
CSc1nccnn1 | 3-methylsulfanyl-1,2,4-triazine |
| 16626 | A1IHZ | 2 | C6 H7 N3 S | InChI=1S/C6H7N3S/c7-5(8)4 -2-1-3-9-6(4)10/h1-3H,(H3 ,7,8)(H,9,10); FTOVQFYPEHJLCN-UHFFFAOYSA-N |
[H]/N=C(\c1cccnc1S)/N; NC(=N)c1cccnc1S; c1cc(c(nc1)S)C(=N)N |
2-sulfanylpyridine-3-carboximidamide |
| 16627 | A1II0 | 16 | C7 H5 B F O2 | InChI=1S/C7H5BFO2/c9-6-1- 2-7-5(3-6)4-11-8(7)10/h1- 4,10H; KANFGNKXXLVVNP-UHFFFAOYSA-N |
B1(=C2C=CC(=CC2=CO1)F)O; O[b]1occ2cc(F)c cc12 |
3-fluoranyl-7-oxidanyl-8-oxa-7$l^{4}-borabicyclo[4.3.0]nona-1(9),2,4,6-tetraene |
| 16628 | A1II1 | 5 | C7 H5 Cl2 N3 | InChI=1S/C7H5Cl2N3/c1-2-4 -6(8)12-7(9)5(3-10)11-4/h 2H2,1H3; BOMIYODDZMTKBX-UHFFFAOYSA-N |
CCc1c(nc(c(n1)C#N)Cl)Cl; CCc1nc(C#N)c(Cl )nc1Cl |
3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile |
| 16629 | A1II2 | 2 | C13 H14 Br N3 | InChI=1S/C13H14BrN3/c14-1 2-5-11(8-17-9-12)7-16-6-1 0-1-3-13(15)4-2-10/h1-5,8 -9,16H,6-7,15H2; XYXFWJIPNFLQRI-UHFFFAOYSA-N |
c1cc(ccc1CNCc2cc(cnc2)Br)N; Nc1ccc(CNCc2 cncc(Br)c2)cc1 |
4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline |
| 16630 | A1II3 | 2 | C13 H13 Br N2 O | InChI=1S/C13H13BrN2O/c14- 12-4-11(6-15-8-12)7-16-13 -3-1-2-10(5-13)9-17/h1-6, 8,16-17H,7,9H2; ZSRUKYFBDGVFQS-UHFFFAOYSA-N |
c1cc(cc(c1)NCc2cc(cnc2)Br)CO; OCc1cccc(N Cc2cncc(Br)c2)c1 |
[3-[(5-bromanylpyridin-3-yl)methylamino]phenyl]methanol |
| 16631 | A1II4 | 5 | C6 H4 Cl N3 | InChI=1S/C6H4ClN3/c1-4-6( 7)9-3-5(2-8)10-4/h3H,1H3; ADCSDJITDCCGAR-UHFFFAOYSA-N |
Cc1nc(cnc1Cl)C#N; Cc1c(ncc(n1)C#N)Cl | 5-chloranyl-6-methyl-pyrazine-2-carbonitrile |
| 16632 | A1II9 | 5 | C30 H41 N16 O24 P5 | InChI=1S/C30H41N16O24P5/c 31-22-13-25(37-4-34-22)44 (7-40-13)28-17(48)16(47)1 0(65-28)1-62-73(56,57)68- 20-11(66-29(18(20)49)45-8 -41-14-23(32)35-5-38-26(1 4)45)2-63-74(58,59)69-21- 12(3-64-75(60,61)70-72(54 ,55)43-71(51,52)53)67-30( 19(21)50)46-9-42-15-24(33 )36-6-39-27(15)46/h4-12,1 6-21,28-30,47-50H,1-3H2,( H,56,57)(H,58,59)(H,60,61 )(H2,31,34,37)(H2,32,35,3 8)(H2,33,36,39)(H4,43,51, 52,53,54,55)/t10-,11-,12- ,16-,17-,18-,19-,20-,21-, 28-,29-,30-/m1/s1; QMYRDONPMXTONA-UQTMIEBXSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C4C(OC(C4O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C (OC(C7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)( NP(=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C @@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6 N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7 O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O) (O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH] (CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[ P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O )(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)n cnc67)n8cnc9c(N)ncnc89)[CH](O)[CH]3O; Nc 1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O) O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)( =O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P]( O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N) ncnc67)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O |
adenosine-5'-[(beta,gamma)-imido]triphosphate-adenosine-monophosphate-adenosine-monophosphate; [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid; pNppA3 |
| 16633 | A1IIA | 2 | C8 H13 N O S | InChI=1S/C8H13NOS/c1-9-5- 4-7(10)8-3-2-6-11-8/h2-3, 6-7,9-10H,4-5H2,1H3/t7-/m 0/s1; YEJVVFOJMOHFRL-ZETCQYMHSA-N |
CNCC[CH](O)c1sccc1; CNCC[C@H](O)c1sccc1; CNCCC(c1cccs1)O; CNCC[C@@H](c1cccs1)O |
(1S)-3-(methylamino)-1-thiophen-2-yl-propan-1-ol |
| 16634 | A1IIB CHEMBL1866040 |
4 | C5 H6 N2 O2 | InChI=1S/C5H6N2O2/c1-9-5( 8)4-2-6-3-7-4/h2-3H,1H3,( H,6,7); DVLGIQNHKLWSRU-UHFFFAOYSA-N |
COC(=O)c1[nH]cnc1; COC(=O)c1cnc[nH]1 | methyl 1H-imidazole-5-carboxylate; (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN |
| 16635 | A1IIC CHEMBL3634137 |
2 | C8 H6 N2 O | InChI=1S/C8H6N2O/c11-7-3- 1-2-6-8(7)10-5-4-9-6/h1-5 ,11H; ZUQDDQFXSNXEOD-UHFFFAOYSA-N |
Oc1cccc2nccnc12; c1cc2c(c(c1)O)nccn2 | quinoxalin-5-ol |
| 16636 | A1IID | 0 | C9 H11 N O2 S | InChI=1S/C9H11NO2S/c10-8( 9(11)12)5-6-1-3-7(13)4-2- 6/h1-4,8,13H,5,10H2,(H,11 ,12)/t8-/m0/s1; DKZIJCYVZNQMAU-QMMMGPOBSA-N |
c1cc(ccc1C[C@@H](C(=O)O)N)S; N[CH](Cc1cc c(S)cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)S; N[C@@H](Cc1ccc(S)cc1)C(O)=O |
4-mercaptophenyl-alanine; (2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid; 4-mercaptophenylalanine |
| 16637 | A1IIE | 7 | C28 H24 Cl2 N6 O4 | InChI=1S/C28H24Cl2N6O4/c1 -34-25-24(26(38)35(28(34) 39)14-5-15-37)36(17-18-8- 10-19(29)11-9-18)27(31-25 )40-21-12-13-23(22(30)16- 21)33-32-20-6-3-2-4-7-20/ h2-4,6-13,16,37H,5,14-15, 17H2,1H3/b33-32+; DNWDRBFMCGGPEM-ULIFNZDWSA-N |
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c( Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12; CN1c2c( n(c(n2)Oc3ccc(c(c3)Cl)/N=N/c4ccccc4)Cc5c cc(cc5)Cl)C(=O)N(C1=O)CCCO; CN1c2c(n(c(n 2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5) Cl)C(=O)N(C1=O)CCCO |
8-[3-chloranyl-4-[(~{E})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione |
| 16638 | A1IIF | 5 | C28 H24 Cl2 N6 O4 | InChI=1S/C28H24Cl2N6O4/c1 -34-25-24(26(38)35(28(34) 39)14-5-15-37)36(17-18-8- 10-19(29)11-9-18)27(31-25 )40-21-12-13-23(22(30)16- 21)33-32-20-6-3-2-4-7-20/ h2-4,6-13,16,37H,5,14-15, 17H2,1H3/b33-32-; DNWDRBFMCGGPEM-KARKAFJISA-N |
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c( Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12; CN1c2c( n(c(n2)Oc3ccc(c(c3)Cl)/N=N\c4ccccc4)Cc5c cc(cc5)Cl)C(=O)N(C1=O)CCCO; CN1c2c(n(c(n 2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5) Cl)C(=O)N(C1=O)CCCO |
8-[3-chloranyl-4-[(~{Z})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione |
| 16639 | A1IIG | 3 | C7 H9 N O2 S | InChI=1S/C7H9NO2S/c8-5(4- 7(9)10)6-2-1-3-11-6/h1-3, 5H,4,8H2,(H,9,10)/t5-/m0/ s1; GYAYLYLPTPXESE-YFKPBYRVSA-N |
N[C@@H](CC(O)=O)c1sccc1; c1cc(sc1)C(CC(= O)O)N; c1cc(sc1)[C@H](CC(=O)O)N; N[CH](C C(O)=O)c1sccc1 |
(3~{S})-3-azanyl-3-thiophen-2-yl-propanoic acid |
| 16640 | A1IIH | 1 | C35 H41 B F2 N6 O5 | InChI=1S/C35H41BF2N6O5/c1 -23-13-24(2)43-29(23)15-2 8-8-7-27(44(28)36(43,37)3 8)9-10-31(45)39-11-12-48- 30-6-4-3-5-26(30)14-25-16 -34(17-25)18-41(19-34)33( 47)42-20-35(21-42)22-49-3 2(46)40-35/h3-8,13,15,25H ,9-12,14,16-22H2,1-2H3,(H ,39,45)(H,40,46); IREDGWRMCRGHGX-UHFFFAOYSA-N |
CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4cccc c4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C 7)n3[B-]2(F)F)C; [B-]1(n2c(ccc2CCC(=O)NC COc3ccccc3CC4CC5(C4)CN(C5)C(=O)N6CC7(C6) COC(=O)N7)C=C8[N+]1=C(C=C8C)C)(F)F |
3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide |
| 16641 | A1III | 1 | C25 H34 N8 O | InChI=1S/C25H34N8O/c1-18( 33-17-24(28-29-33)20-11-2 3(30(2)3)15-26-14-20)32-1 0-8-22(12-25(32)34)31-9-4 -5-21(16-31)27-13-19-6-7- 19/h8,10-12,14-15,17-19,2 1,27H,4-7,9,13,16H2,1-3H3 /t18-,21-/m1/s1; SIMGHJKPZKGPGZ-WIYYLYMNSA-N |
C[CH](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=C C3=O)N4CCC[CH](C4)NCC5CC5; CC(n1cc(nn1)c 2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCCC(C4)N CC5CC5; C[C@@H](n1cc(nn1)c2cncc(c2)N(C)C )N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5; C[ C@@H](n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=C C3=O)N4CCC[C@H](C4)NCC5CC5 |
4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-[5-(dimethylamino)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
| 16642 | A1IIK | 1 | C25 H33 N7 O2 | InChI=1S/C25H33N7O2/c1-18 (32-17-24(28-29-32)20-11- 23(34-2)15-26-14-20)31-10 -8-22(12-25(31)33)30-9-4- 7-21(16-30)27-13-19-5-3-6 -19/h8,10-12,14-15,17-19, 21,27H,3-7,9,13,16H2,1-2H 3/t18-,21-/m1/s1; BLQHZTVKQVIIIR-WIYYLYMNSA-N |
C[C@@H](n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC 3=O)N4CCC[C@H](C4)NCC5CCC5; COc1cncc(c1) c2cn(nn2)[C@H](C)N3C=CC(=CC3=O)N4CCC[C@H ](C4)NCC5CCC5; CC(n1cc(nn1)c2cc(cnc2)OC) N3C=CC(=CC3=O)N4CCCC(C4)NCC5CCC5; COc1cn cc(c1)c2cn(nn2)[CH](C)N3C=CC(=CC3=O)N4CC C[CH](C4)NCC5CCC5 |
4-[(3~{R})-3-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
| 16643 | A1IIL | 2 | C27 H40 O | InChI=1S/C27H40O/c1-18(2) 7-6-8-19(3)23-11-12-24-22 -10-9-20-17-21(28)13-15-2 6(20,4)25(22)14-16-27(23, 24)5/h7,13,15,17,19,22-25 H,6,8-12,14,16H2,1-5H3/t1 9-,22-,23+,24-,25+,26+,27 -/m1/s1; QZDFWWJJVPACDE-DZYNJOPRSA-N |
C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H]2[C@H]3C CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C; C[ CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CCC4=CC(= O)C=C[C]4(C)[CH]3CC[C]12C; CC(CCC=C(C)C) C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C; C[C @H](CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C @H]3[C@@H]2CCC4=CC(=O)C=C[C@]34C)C |
(8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one; desmost-1,4-diene-3-one |
| 16644 | A1IIM | 1 | C26 H35 N9 O | InChI=1S/C26H35N9O/c1-19( 35-18-24(30-31-35)23-15-2 7-16-25(29-23)32-9-2-3-10 -32)34-12-8-22(13-26(34)3 6)33-11-4-5-21(17-33)28-1 4-20-6-7-20/h8,12-13,15-1 6,18-21,28H,2-7,9-11,14,1 7H2,1H3/t19-,21-/m1/s1; XAKADZHTXYWSEG-TZIWHRDSSA-N |
CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC 4=O)N5CCCC(C5)NCC6CC6; C[C@@H](n1cc(nn1) c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@ H](C5)NCC6CC6; C[CH](n1cc(nn1)c2cncc(n2) N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6C C6 |
4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
| 16645 | A1IIN CHEMBL273481 DB12458 |
27 | C4 H6 N2 O2 | InChI=1S/C4H6N2O2/c5-2-3- 1-4(7)6-8-3/h1H,2,5H2,(H, 6,7); ZJQHPWUVQPJPQT-UHFFFAOYSA-N |
NCC1=CC(=O)NO1; C1=C(ONC1=O)CN | Muscimol; 5-(aminomethyl)-1,2-oxazol-3-one |
| 16646 | A1IIO | 5 | C5 H2 Cl N3 | InChI=1S/C5H2ClN3/c6-5-3- 8-4(1-7)2-9-5/h2-3H; GTYRFWMSDBGPTI-UHFFFAOYSA-N |
Clc1cnc(cn1)C#N; c1c(ncc(n1)Cl)C#N | 5-chloranylpyrazine-2-carbonitrile; 2-chloro-5-cyanopyrazine |
| 16647 | A1IIQ | 1 | C7 H13 N3 | InChI=1S/C7H13N3/c1-4-6-5 (2)9-10(3)7(6)8/h4,8H2,1- 3H3; GUFRXHLYBBQWIV-UHFFFAOYSA-N |
CCc1c(C)nn(C)c1N; CCc1c(nn(c1N)C)C | 4-ethyl-2,5-dimethyl-pyrazol-3-amine |
| 16648 | A1IIR CHEMBL3560648 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c12-9( 8-2-1-7-13-8)11-5-3-10-4- 6-11/h1-2,7,10H,3-6H2; SADPINFEWFPMEA-UHFFFAOYSA-N |
c1cc(oc1)C(=O)N2CCNCC2; O=C(N1CCNCC1)c2o ccc2 |
furan-2-yl(piperazin-1-yl)methanone |
| 16649 | A1IIT | 2 | C25 H49 O19 P3 | InChI=1S/C25H49O19P3/c1-3 -5-7-9-11-13-18(26)39-15- 17(41-19(27)14-12-10-8-6- 4-2)16-40-47(37,38)44-25- 22(30)23(42-45(31,32)33)2 0(28)21(29)24(25)43-46(34 ,35)36/h17,20-25,28-30H,3 -16H2,1-2H3,(H,37,38)(H2, 31,32,33)(H2,34,35,36)/t1 7-,20-,21-,22-,23+,24-,25 +/m1/s1; UKNJNTJYGDDGCJ-DDHCIDQLSA-N |
CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O P(=O)(O)O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC ; CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[ C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O) O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC; CCCCCC CC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O )[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C @H]1O[P](O)(O)=O)OC(=O)CCCCCCC; CCCCCCCC (=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH] (O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O) (O)=O)OC(=O)CCCCCCC |
[(2R)-2-octanoyloxy-3-[oxidanyl-[(1S,2R,3S,4R,5R,6R)-2,4,5-tris(oxidanyl)-3,6-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate; PI(2,5)P2 |
| 16650 | A1IIU | 1 | C24 H27 Cl N4 O5 S2 | InChI=1S/C24H27ClN4O5S2/c 25-18-5-7-20(31)21-22(18) 35-24-27-36(33,34)16-4-6- 19(30)17(14-16)23(32)28(1 5-8-10-26-11-9-15)12-2-1- 3-13-29(21)24/h4-7,14-15, 26,30-31H,1-3,8-13H2/b27- 24-; QLMCFQDRJDVMFQ-PNHLSOANSA-N |
c1cc(c2cc1S(=O)(=O)/N=C\3/N(CCCCCN(C2=O) C4CCNCC4)c5c(ccc(c5S3)Cl)O)O; Oc1ccc2cc1 C(=O)N(CCCCCN3C(=N[S]2(=O)=O)Sc4c(Cl)ccc (O)c34)C5CCNCC5; c1cc(c2cc1S(=O)(=O)N=C3 N(CCCCCN(C2=O)C4CCNCC4)c5c(ccc(c5S3)Cl)O )O |
(3Z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one; 19-chloro-6,16-dihydroxy-2,2,8-trioxo-9-(piperidin-4-yl)-1,8,9,10,11,12,13,14-octahydro-2H-3,7-(metheno)-2-lambda-6-[1,2,4,10]thiatriazacyclohexadecino[3,4-b][1,3]benzothiazol-15-ium |
| 16651 | A1IIV CHEMBL1397886 |
20 | C10 H6 Cl3 N3 | InChI=1S/C10H6Cl3N3/c11-7 -1-2-8(9(12)3-7)10(13)4-1 6-6-14-5-15-16/h1-6H/b10- 4-; XGLHZTBDUXXHOM-WMZJFQQLSA-N |
c1cc(c(cc1Cl)Cl)C(=Cn2cncn2)Cl; Clc1ccc( /C(Cl)=C/n2cncn2)c(Cl)c1; c1cc(c(cc1Cl)C l)/C(=C/n2cncn2)/Cl; Clc1ccc(C(Cl)=Cn2cn cn2)c(Cl)c1 |
1-[(~{Z})-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole |
| 16652 | A1IIW | 2 | C14 H23 Cl N6 O5 | InChI=1S/C14H23ClN6O5/c15 -1-4-25-13-10(12(24)11(23 )9(7-22)26-13)21-6-8(19-2 0-21)5-18-14-16-2-3-17-14 /h6,9-13,22-24H,1-5,7H2,( H2,16,17,18)/t9-,10+,11-, 12-,13+/m1/s1; SUTPIBBHKSRFDY-MLGHIDQZSA-N |
c1c(nnn1C2C(C(C(OC2OCCCl)CO)O)O)CN=C3NCC N3; OC[CH]1O[CH](OCCCl)[CH]([CH](O)[CH]1 O)n2cc(CN=C3NCCN3)nn2; OC[C@H]1O[C@H](OC CCl)[C@H]([C@@H](O)[C@@H]1O)n2cc(CN=C3NC CN3)nn2; c1c(nnn1[C@H]2[C@H]([C@@H]([C@H ](O[C@@H]2OCCCl)CO)O)O)CN=C3NCCN3 |
(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(2-chloroethyloxy)-2-(hydroxymethyl)-5-[4-[(imidazolidin-2-ylideneamino)methyl]-1,2,3-triazol-1-yl]oxane-3,4-diol |
| 16653 | A1IIY | 4 | C21 H21 Cl2 N9 O4 | InChI=1S/C21H21Cl2N9O4/c1 -28-16-15(18(33)29(2)21(2 8)35)32(20(25-16)31-7-5-3 0(6-8-31)19(24)34)10-14-2 6-27-17(36-14)11-3-4-12(2 2)13(23)9-11/h3-4,9H,5-8, 10H2,1-2H3,(H2,24,34); PWPMEZCTVWVTFP-UHFFFAOYSA-N |
CN1c2c(n(c(n2)N3CCN(CC3)C(=O)N)Cc4nnc(o4 )c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C; CN1C(=O )N(C)c2nc(N3CCN(CC3)C(N)=O)n(Cc4oc(nn4)c 5ccc(Cl)c(Cl)c5)c2C1=O |
4-[7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxamide |
| 16654 | A1IIZ CHEMBL5281841 |
1 | C23 H27 N9 O7 | InChI=1S/C23H27N9O7/c1-2- 7-26-22(37)15(10-27-17(34 )12-32-11-14(19(24)35)21( 36)30-23(32)38)28-16(33)5 -6-18-29-20(31-39-18)13-4 -3-8-25-9-13/h3-4,8-9,11, 15H,2,5-7,10,12H2,1H3,(H2 ,24,35)(H,26,37)(H,27,34) (H,28,33)(H,30,36,38)/t15 -/m0/s1; WGTNFHHLZQGSEM-HNNXBMFYSA-N |
CCCNC(=O)C(CNC(=O)CN1C=C(C(=O)NC1=O)C(=O )N)NC(=O)CCc2nc(no2)c3cccnc3; CCCNC(=O)[ C@H](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC( =O)CCc2onc(n2)c3cccnc3; CCCNC(=O)[C@H](C NC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc 2nc(no2)c3cccnc3; CCCNC(=O)[CH](CNC(=O)C N1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2 )c3cccnc3 |
2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide |
| 16655 | A1IJ0 CHEMBL5939215 |
1 | C23 H19 F3 N4 O5 | InChI=1S/C23H19F3N4O5/c1- 12-13(5-4-6-16(12)23(24,2 5)26)10-30-19(31)15(20(32 )33)11-29(22(30)35)14-7-8 -17-18(9-14)28(3)21(34)27 (17)2/h4-9,11H,10H2,1-3H3 ,(H,32,33); ZIBWMHSPYLALGI-UHFFFAOYSA-N |
CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O )N(Cc4cccc(c4C)C(F)(F)F)C3=O; Cc1c(cccc1 C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N (C(=O)N4C)C)C(=O)O |
1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid |
| 16656 | A1IJ1 | 1 | C28 H25 F N6 O3 | InChI=1S/C28H25FN6O3/c1-1 5(25-22(16-7-9-34(2)10-8- 16)20-5-3-4-6-21(20)28(37 )38-25)35-27-23(26(30)31- 14-32-27)24(33-35)17-11-1 8(29)13-19(36)12-17/h3-7, 11-15,36H,8-10H2,1-2H3,(H 2,30,31,32)/t15-/m0/s1; QKJLXHNKHNDHAP-HNNXBMFYSA-N |
CC(C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c 5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N; C[C@H]( n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5 =CCN(C)CC5)c6ccccc6C(=O)O4; C[C@@H](C1=C (c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4 )c6cc(cc(c6)F)O)c(ncn5)N; C[CH](n1nc(c2c c(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)C C5)c6ccccc6C(=O)O4 |
3-[(1S)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one |
| 16657 | A1IJ2 CHEMBL4297596 DB15085 |
1 | C23 H16 F3 N3 O6 | InChI=1S/C23H16F3N3O6/c1- 27-17-7-5-11(9-18(17)35-2 2(27)34)28-10-14(20(31)32 )19(30)29(21(28)33)16-8-6 -12-13(16)3-2-4-15(12)23( 24,25)26/h2-5,7,9-10,16H, 6,8H2,1H3,(H,31,32)/t16-/ m0/s1; JDARDSVOVYVQST-INIZCTEOSA-N |
CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)C4CC c5c4cccc5C(F)(F)F)C(=O)O; CN1c2ccc(cc2OC 1=O)N3C=C(C(=O)N(C3=O)[C@@H]4CCc5c4cccc5 C(F)(F)F)C(=O)O; CN1C(=O)Oc2cc(ccc12)N3C =C(C(O)=O)C(=O)N([CH]4CCc5c4cccc5C(F)(F) F)C3=O; CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O )C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O |
1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid |
| 16658 | A1IJ3 CHEMBL5868237 |
1 | C23 H19 F3 N4 O5 | InChI=1S/C23H19F3N4O5/c1- 13-14(3-2-4-18(13)23(24,2 5)26)11-30-19(31)17(20(32 )33)12-29(22(30)35)16-7-5 -15(6-8-16)28-10-9-27-21( 28)34/h2-8,12H,9-11H2,1H3 ,(H,27,34)(H,32,33); MUZPDPKTCZSNCS-UHFFFAOYSA-N |
Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3 )N4CCNC4=O)cccc1C(F)(F)F; Cc1c(cccc1C(F) (F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC 4=O)C(=O)O |
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid |
| 16659 | A1IJ4 | 0 | C12 H18 N2 O3 | InChI=1S/C12H18N2O3/c13-9 -10-4-3-5-11(8-10)17-7-2- 1-6-14-12(15)16/h3-5,8,14 H,1-2,6-7,9,13H2,(H,15,16 ); PPXAKERDFHSDMN-UHFFFAOYSA-N |
NCc1cccc(OCCCCNC(O)=O)c1; c1cc(cc(c1)OCC CCNC(=O)O)CN |
4-[3-(aminomethyl)phenoxy]butylcarbamic acid |
| 16660 | A1IJ5 | 1 | C33 H32 N8 O3 | InChI=1S/C33H32N8O3/c1-20 (41-32-28(31(34)36-19-37- 32)29(38-41)23-15-24(42)1 7-35-16-23)30-27(25-8-3-4 -9-26(25)33(43)44-30)22-7 -5-6-21(14-22)18-40-12-10 -39(2)11-13-40/h3-9,14-17 ,19-20,42H,10-13,18H2,1-2 H3,(H2,34,36,37)/t20-/m0/ s1; JSUNXOYZTNBLOP-FQEVSTJZSA-N |
CC(C1=C(c2ccccc2C(=O)O1)c3cccc(c3)CN4CCN (CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(ncn6)N; C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4= C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4 ; C[C@@H](C1=C(c2ccccc2C(=O)O1)c3cccc(c3 )CN4CCN(CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(n cn6)N; C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc 13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C (=O)O4 |
3-[(1S)-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one |
| 16661 | A1IJ6 | 1 | C14 H14 N4 O2 | InChI=1S/C14H14N4O2/c1-8( 13(19)18-14(16)20)17-12-5 -2-9(7-15)6-11(12)10-3-4- 10/h6,8,10,17H,3-4H2,1H3, (H3,16,18,19,20)/t8-/m0/s 1; BZGASCWVHGFRKP-QMMMGPOBSA-N |
C[C@@H](C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC2 )C#N; CC(C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC 2)C#N; C[C@H](Nc1ccc(cc1C2CC2)C#N)C(=O)N C(N)=O; C[CH](Nc1ccc(cc1C2CC2)C#N)C(=O)N C(N)=O |
(2S)-N-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide |
| 16662 | A1IJ7 | 1 | C33 H44 N10 O4 S | InChI=1S/C33H44N10O4S/c1- 19(22-7-6-13-42(22)3)46-2 5-15-24(43-14-9-20(17-43) 36-31(44)40-33(11-12-33)1 8-45-4)37-28(38-25)29-39- 30(47-41-29)32(2)10-5-8-2 3-26(32)21(16-34)27(35)48 -23/h15,19-20,22H,5-14,17 -18,35H2,1-4H3,(H2,36,40, 44)/t19-,20-,22-,32-/m0/s 1; CVHDURWUDYTXDR-ZRXVAINVSA-N |
C[C@@H]([C@@H]1CCCN1C)Oc2cc(nc(n2)c3nc(o n3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CC[C@@H ](C6)NC(=O)NC7(CC7)COC; CC(C1CCCN1C)Oc2c c(nc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N) C)N6CCC(C6)NC(=O)NC7(CC7)COC; COCC1(CC1) NC(=O)N[C@H]2CCN(C2)c3cc(O[C@@H](C)[C@@H ]4CCCN4C)nc(n3)c5noc(n5)[C@@]6(C)CCCc7sc (N)c(C#N)c67; COCC1(CC1)NC(=O)N[CH]2CCN( C2)c3cc(O[CH](C)[CH]4CCCN4C)nc(n3)c5noc( n5)[C]6(C)CCCc7sc(N)c(C#N)c67 |
1-[(3S)-1-[2-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea |
| 16663 | A1IJ8 CHEMBL6068023 |
1 | C23 H22 Cl F N6 O | InChI=1S/C23H22ClFN6O/c1- 4-31-21-13-8-19(23(26)27- 10-13)32-12(2)17-9-15(25) 5-6-16(17)20-14(11-30(3)2 8-20)7-18(21)22(24)29-31/ h5-6,8-12H,4,7H2,1-3H3,(H 2,26,27)/t12-/m1/s1; FWZSCAQEBTVTOM-GFCCVEGCSA-N |
CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4C(Oc 5cc2cnc5N)C)F)C; CCn1nc(Cl)c2Cc3cn(C)nc3 c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12; CCn1c -2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4[C@H](Oc5 cc2cnc5N)C)F)C; CCn1nc(Cl)c2Cc3cn(C)nc3c 4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12 |
NVL-655; (14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin-11-amine; 7H-8,12-Metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin- 11-amine, 5-chloro-7-ethyl-16-fluoro-2,14-dihydro- 2,14-dimethyl-, (14R)- |
| 16664 | A1IJ9 | 2 | C16 H14 N O5 P S | InChI=1S/C16H14NO5PS/c18- 13-7-3-1-6-11(13)16(23(20 ,21)22)17-15(19)12-9-24-1 4-8-4-2-5-10(12)14/h1-9,1 6,18H,(H,17,19)(H2,20,21, 22)/t16-/m0/s1; AIGFEXSDJRIIRW-INIZCTEOSA-N |
Oc1ccccc1[C@@H](NC(=O)c2csc3ccccc23)[P]( O)(O)=O; c1ccc2c(c1)c(cs2)C(=O)N[C@H](c3 ccccc3O)P(=O)(O)O; Oc1ccccc1[CH](NC(=O)c 2csc3ccccc23)[P](O)(O)=O; c1ccc2c(c1)c(c s2)C(=O)NC(c3ccccc3O)P(=O)(O)O |
[(S)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid; ((Benzo[b]thiophene-3-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid |
| 16665 | A1IJB | 18 | C21 H27 N10 O9 P S | InChI=1S/C21H27N10O9PS/c1 -42-3-9-15(14(34)21(39-9) 31-7-29-11-17(23)25-5-27- 19(11)31)40-41(35,36)37-2 -8-12(32)13(33)20(38-8)30 -6-28-10-16(22)24-4-26-18 (10)30/h4-9,12-15,20-21,3 2-34H,2-3H2,1H3,(H,35,36) (H2,22,24,26)(H2,23,25,27 )/t8-,9-,12-,13-,14-,15-, 20-,21-/m1/s1; NNWVUANIXUHJMY-NAGRZYTCSA-N |
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2 ncnc3N)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([ C@@H](O4)n5cnc6c5ncnc6N)O)O; CSC[CH]1O[C H]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([ CH](O)[CH]2O)n3cnc4c(N)ncnc34)n5cnc6c(N) ncnc56; CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O [P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2 O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56; CSC C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)OCC 4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(methylsulfanylmethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| 16666 | A1IJC | 4 | C24 H29 F3 N2 O4 S | InChI=1S/C24H29F3N2O4S/c1 -15(2)13-21(23(31)28-14-1 6(3)30)29-22(24(25,26)27) 19-7-5-17(6-8-19)18-9-11- 20(12-10-18)34(4,32)33/h5 -12,15,21-22,29H,13-14H2, 1-4H3,(H,28,31)/t21-,22-/ m0/s1; NZWQSEGBYPEJET-VXKWHMMOSA-N |
CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S] (C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O; CC(C)C [C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C) (=O)=O)C(F)(F)F)C(=O)NCC(C)=O; CC(C)C[C@ @H](C(=O)NCC(=O)C)N[C@@H](c1ccc(cc1)c2cc c(cc2)S(=O)(=O)C)C(F)(F)F; CC(C)CC(C(=O) NCC(=O)C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O )C)C(F)(F)F |
(2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide |
| 16667 | A1IJD CHEMBL2431810 |
6 | C24 H17 Cl F3 N O4 | InChI=1S/C24H17ClF3NO4/c1 -13-22(23(30)18-11-19(25) 21(31-2)12-20(18)29-13)14 -3-5-15(6-4-14)32-16-7-9- 17(10-8-16)33-24(26,27)28 /h3-12H,1-2H3,(H,29,30); WZDNKHCQIZRDKW-UHFFFAOYSA-N |
COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(O C(F)(F)F)cc4)cc3)C; CC1=C(C(=O)c2cc(c(cc 2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F |
6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-4-one |
| 16668 | A1IJE | 0 | C16 H17 N3 O6 | InChI=1S/C16H17N3O6/c17-1 1(5-6-13(21)22)15-18-12(1 6(25)19(15)8-14(23)24)7-9 -1-3-10(20)4-2-9/h1-4,7,1 1-12H,5-6,8,17H2,(H,21,22 )(H,23,24)/t11-,12?/m0/s1; MBTRCLYOVQQIMG-PXYINDEMSA-N |
N[C@@H](CCC(O)=O)C1=N[C@H](C=C2C=CC(=O)C =C2)C(=O)N1CC(O)=O; N[CH](CCC(O)=O)C1=N[ CH](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O; C1= CC(=O)C=CC1=CC2C(=O)N(C(=N2)[C@H](CCC(=O )O)N)CC(=O)O; C1=CC(=O)C=CC1=CC2C(=O)N(C (=N2)C(CCC(=O)O)N)CC(=O)O |
(4~{S})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4~{H}-imidazol-2-yl]butanoic acid |
| 16669 | A1IJF | 0 | C13 H14 N4 O4 | InChI=1S/C13H14N4O4/c14-5 -11-16-9(13(21)17(11)6-12 (19)20)4-7-1-2-10(18)8(15 )3-7/h1-4,18H,5-6,14-15H2 ,(H,19,20)/b9-4-; PJDPWFYOLRZAMD-WTKPLQERSA-N |
NCC1=NC(=Cc2ccc(O)c(N)c2)C(=O)N1CC(O)=O; c1cc(c(cc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)N )O; c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)CN)CC( =O)O)N)O; NCC1=NC(=C\c2ccc(O)c(N)c2)/C(= O)N1CC(O)=O |
2-[(4Z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid; GLYCEROL |
| 16670 | A1IJH | 2 | C20 H22 Mg N10 O12 P2 S4 W | InChI=1S/2C10H14N5O6PS2.M g.W/c2*11-10-14-7-4(8(16) 15-10)12-3-6(24)5(23)2(21 -9(3)13-7)1-20-22(17,18)1 9;;/h2*2-3,9,12,23-24H,1H 2,(H2,17,18,19)(H4,11,13, 14,15,16);;/q;;+2;+4/p-6/ t2*2-,3+,9-;;/m11../s1; TXTOFHXWJBZWPO-BURDSJQCSA-H |
NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(= O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[C H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N) C(=O)N1; C1C2C3=C(C4C(O2)NC5=C(N4)C(=O)N C(=N5)N)S[W]6(S3)SC7=C(S6)C8C(NC9=C(N8)C (=O)NC(=N9)N)OC7COP(=O)(O[Mg]OP(=O)(O1)O )O; C1[C@@H]2C3=C([C@H]4[C@@H](O2)NC5=C( N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)[C@H] 8[C@H](NC9=C(N8)C(=O)NC(=N9)N)O[C@@H]7CO P(=O)(O[Mg]OP(=O)(O1)O)O; NC1=NC2=C(N[C@ @H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[ P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8= C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N 1 |
Tungstopterin cofactor |
| 16671 | A1IJI | 5 | C21 H28 N6 O | InChI=1S/C21H28N6O/c1-21( 2,3)28-16-7-5-14(6-8-16)1 8-17-19(22)23-13-24-20(17 )27(25-18)15-9-11-26(4)12 -10-15/h5-8,13,15H,9-12H2 ,1-4H3,(H2,22,23,24); QVHDSGJMUBFNQB-UHFFFAOYSA-N |
CC(C)(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN (CC4)C)N; CN1CCC(CC1)n2nc(c3ccc(OC(C)(C) C)cc3)c4c(N)ncnc24 |
1-(1-methylpiperidin-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine |
| 16672 | A1IJJ | 1 | C20 H24 Cl2 N3 O5 P | InChI=1S/C20H24Cl2N3O5P/c 1-12(2)9-18(31(28,29)30)2 0(27)25-17(11-13-5-3-4-8- 23-13)19(26)24-14-6-7-15( 21)16(22)10-14/h3-8,10,12 ,17-18H,9,11H2,1-2H3,(H,2 4,26)(H,25,27)(H2,28,29,3 0)/t17-,18-/m0/s1; QHPNZAUZGYZXLX-ROUUACIJSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccn1)C(=O )Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O; CC(C)C[C@@ H](C(=O)N[C@@H](Cc1ccccn1)C(=O)Nc2ccc(Cl )c(Cl)c2)[P](O)(O)=O; CC(C)CC(C(=O)NC(Cc 1ccccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O ; CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)N c2ccc(Cl)c(Cl)c2)[P](O)(O)=O |
[(2~{S})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid |
| 16673 | A1IJK | 10 | C27 H27 N O8 | InChI=1S/C27H27NO8/c1-15( 29)14-35-10-2-9-28-26(32) 16-3-6-19(27(33)34)22(11- 16)25-20-7-4-17(30)12-23( 20)36-24-13-18(31)5-8-21( 24)25/h3-8,11,15,29,36H,2 ,9-10,12-14H2,1H3,(H,28,3 2)(H,33,34)/t15-/m1/s1; GVYCNBHUBWDBFF-OAHLLOKOSA-N |
CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC 3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@H](C OCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[O H]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@@H](O)CO CCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)C c3[oH]c4CC(=O)C=Cc24; C[CH](O)COCCCNC(=O )c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4 CC(=O)C=Cc24 |
2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid |
| 16674 | A1IJL | 2 | C24 H21 F3 N6 O2 | InChI=1S/C24H21F3N6O2/c1- 31-10-9-19(29-31)20(13-34 )28-23(35)14-3-8-21-17(11 -14)18-12-32(2)30-22(18)3 3(21)16-6-4-15(5-7-16)24( 25,26)27/h3-12,20,34H,13H 2,1-2H3,(H,28,35)/t20-/m1 /s1; OQLMDCHCWZTHBV-HXUWFJFHSA-N |
Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3n(c4ccc( cc4)C(F)(F)F)c5nn(C)cc5c3c2; Cn1ccc(n1)[ C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5cc c(cc5)C(F)(F)F)C; Cn1ccc(n1)C(CO)NC(=O)c 2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C ; Cn1ccc(n1)[CH](CO)NC(=O)c2ccc3n(c4ccc( cc4)C(F)(F)F)c5nn(C)cc5c3c2 |
2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide |
| 16675 | A1IJM | 2 | C14 H16 N2 O4 | InChI=1S/C14H16N2O4/c1-15 -13(18)8-20-10-4-2-9(3-5- 10)11-6-7-12(17)16-14(11) 19/h2-5,11H,6-8H2,1H3,(H, 15,18)(H,16,17,19)/t11-/m 1/s1; XHRWBMHYHBGQDM-LLVKDONJSA-N |
CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O; CN C(=O)COc1ccc(cc1)C2CCC(=O)NC2=O; CNC(=O) COc1ccc(cc1)[C@H]2CCC(=O)NC2=O |
2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide |
| 16676 | A1IJO CHEMBL5850143 |
1 | C21 H17 F3 N2 O5 | InChI=1S/C21H17F3N2O5/c1- 12-13(4-3-5-17(12)21(22,2 3)24)10-26-18(27)16(19(28 )29)11-25(20(26)30)14-6-8 -15(31-2)9-7-14/h3-9,11H, 10H2,1-2H3,(H,28,29); WMYXGENPWOLFCF-UHFFFAOYSA-N |
Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3 ccc(cc3)OC)C(=O)O; COc1ccc(cc1)N2C=C(C(O )=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O |
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid |
| 16677 | A1IJP | 0 | C18 H16 N2 O2 | InChI=1S/C18H16N2O2/c19-1 5-10-8-13(7-6-12-4-2-1-3- 5-12)14-9-11-16(18(21)22) 20-17(14)15/h1-5,8-11H,6- 7,19H2,(H,21,22); RNGMWECRQNOCEN-UHFFFAOYSA-N |
c1ccc(cc1)CCc2ccc(c3c2ccc(n3)C(=O)O)N; N c1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O |
8-azanyl-5-(2-phenylethyl)quinoline-2-carbaldehyde |
| 16678 | A1IJQ | 0 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c11-7- 3-1-2-6-4-5-8(10(13)14)12 -9(6)7/h1-5H,11H2,(H,13,1 4); YHYCPHGLRYTKCI-UHFFFAOYSA-N |
Nc1cccc2ccc(nc12)C(O)=O; c1cc2ccc(nc2c(c 1)N)C(=O)O |
8-azanylquinoline-2-carboxylic acid |
| 16679 | A1IJR | 2 | C32 H36 N6 O7 S2 | InChI=1S/C32H36N6O7S2/c33 -12-15-44-17-18-45-16-14- 35-28(41)23(36-30(43)25-2 0-47-32(38-25)22-8-2-4-11 -27(22)40)9-5-6-13-34-29( 42)24-19-46-31(37-24)21-7 -1-3-10-26(21)39/h1-8,10- 11,19-20,23,39-40H,9,12-1 8,33H2,(H,34,42)(H,35,41) (H,36,43)/b6-5+/t23-/m0/s 1; XXLRAKAOROYBMD-NFOSPISASA-N |
NCCOCCOCCNC(=O)[CH](CC=CCNC(=O)c1csc(n1) c2ccccc2O)NC(=O)c3csc(n3)c4ccccc4O; c1cc c(c(c1)c2nc(cs2)C(=O)NC/C=C/C[C@@H](C(=O )NCCOCCOCCN)NC(=O)c3csc(n3)c4ccccc4O)O; c1ccc(c(c1)c2nc(cs2)C(=O)NCC=CCC(C(=O)NC COCCOCCN)NC(=O)c3csc(n3)c4ccccc4O)O; NCC OCCOCCNC(=O)[C@H](C/C=C/CNC(=O)c1csc(n1) c2ccccc2O)NC(=O)c3csc(n3)c4ccccc4O |
~{N}-[(~{E},5~{S})-6-[2-[2-(2-azanylethoxy)ethoxy]ethylamino]-5-[[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]carbonylamino]-6-oxidanylidene-hex-2-enyl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide |
| 16680 | A1IJS | 1 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c1-13 -8(6-9(14)16-2)7-4-3-5-12 -10(7)11(13)15/h3-5,8H,6H 2,1-2H3/t8-/m0/s1; SZYJEZKAKFJCOC-QMMMGPOBSA-N |
COC(=O)C[CH]1N(C)C(=O)c2ncccc12; CN1[C@@ H](c2cccnc2C1=O)CC(=O)OC; COC(=O)C[C@H]1 N(C)C(=O)c2ncccc12; CN1C(c2cccnc2C1=O)CC (=O)OC |
methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate |
| 16681 | A1IJT | 1 | C8 H8 N2 O | InChI=1S/C8H8N2O/c1-10-5- 6-3-2-4-9-7(6)8(10)11/h2- 4H,5H2,1H3; IJZWYCRKWHTZKH-UHFFFAOYSA-N |
CN1Cc2cccnc2C1=O | 6-methyl-5~{H}-pyrrolo[3,4-b]pyridin-7-one |
| 16682 | A1IJV | 1 | C20 H16 F3 N3 O6 | InChI=1S/C20H16F3N3O6/c1- 31-14-7-6-13(9-15(14)32-2 )26-19(30)25(17(27)16(24- 26)18(28)29)10-11-4-3-5-1 2(8-11)20(21,22)23/h3-9H, 10H2,1-2H3,(H,28,29); GZAVJDPTXDYRLB-UHFFFAOYSA-N |
COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3ccc c(c3)C(F)(F)F)C2=O; COc1ccc(cc1OC)N2C(=O )N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F |
2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid |
| 16683 | A1IJW CHEMBL4077400 |
3 | C21 H28 N4 O6 | InChI=1S/C21H28N4O6/c1-12 (18(26)25-11-3-5-16(25)20 (28)29)23-17(21(30)31)15- 4-2-10-24(15)19(27)13-6-8 -14(22)9-7-13/h6-9,12,15- 17,23H,2-5,10-11,22H2,1H3 ,(H,28,29)(H,30,31)/t12-, 15-,16-,17-/m0/s1; ISIYJLZCUJDFPZ-STECZYCISA-N |
C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(N) cc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O; C[CH] (N[CH]([CH]1CCCN1C(=O)c2ccc(N)cc2)C(O)=O )C(=O)N3CCC[CH]3C(O)=O; CC(C(=O)N1CCCC1C (=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)N)C(=O)O; C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]( [C@@H]2CCCN2C(=O)c3ccc(cc3)N)C(=O)O |
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-aminophenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| 16684 | A1IJX CHEMBL4089843 |
2 | C19 H30 N4 O8 | InChI=1S/C19H30N4O8/c1-10 (16(26)23-9-3-5-13(23)18( 28)29)21-15(19(30)31)12-4 -2-8-22(12)17(27)11(20)6- 7-14(24)25/h10-13,15,21H, 2-9,20H2,1H3,(H,24,25)(H, 28,29)(H,30,31)/t10-,11-, 12-,13-,15-/m0/s1; IGMKHUYAVWRMEJ-CXOVXGEYSA-N |
C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O) =O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O; CC(C(=O )N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O )N)C(=O)O; C[C@@H](C(=O)N1CCC[C@H]1C(=O) O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CCC(=O) O)N)C(=O)O; C[C@H](N[C@@H]([C@@H]1CCCN1C (=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[ C@H]2C(O)=O |
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid; 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-mannose |
| 16685 | A1IJY CHEMBL4077585 |
3 | C22 H27 N3 O8 | InChI=1S/C22H27N3O8/c1-12 (18(26)25-11-3-5-16(25)21 (30)31)23-17(22(32)33)15- 4-2-10-24(15)19(27)13-6-8 -14(9-7-13)20(28)29/h6-9, 12,15-17,23H,2-5,10-11H2, 1H3,(H,28,29)(H,30,31)(H, 32,33)/t12-,15-,16-,17-/m 0/s1; GJBTVPBNLBQCQT-STECZYCISA-N |
C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(cc2)C(O )=O)C(O)=O)C(=O)N3CCC[CH]3C(O)=O; C[C@H] (N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(cc2)C(O) =O)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O; C[C@@H ](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2 CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O; CC(C( =O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc 3)C(=O)O)C(=O)O |
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| 16686 | A1IJZ CHEMBL4076063 |
3 | C23 H32 N4 O6 | InChI=1S/C23H32N4O6/c1-14 (20(28)27-12-6-10-18(27)2 2(30)31)25-19(23(32)33)17 -9-5-11-26(17)21(29)16(24 )13-15-7-3-2-4-8-15/h2-4, 7-8,14,16-19,25H,5-6,9-13 ,24H2,1H3,(H,30,31)(H,32, 33)/t14-,16-,17-,18-,19-/ m0/s1; NUJBMBAZXCRUTK-GBBGEASQSA-N |
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([ C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)N)C(=O)O ; C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H] (N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[C@H]3C(O) =O; C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)Cc 2ccccc2)C(O)=O)C(=O)N3CCC[CH]3C(O)=O; CC (C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(Cc3 ccccc3)N)C(=O)O |
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| 16687 | A1IK0 CHEMBL2113346 |
1 | C23 H29 I O5 | InChI=1S/C23H29IO5/c24-16 -7-10-18(11-8-16)28-15-17 (25)9-12-20-19(21-13-14-2 2(20)29-21)5-3-1-2-4-6-23 (26)27/h1,3,7-12,17,19-22 ,25H,2,4-6,13-15H2,(H,26, 27)/b3-1-,12-9+/t17-,19-, 20-,21+,22-/m1/s1; UYFMSCHBODMWON-HBHIRWTLSA-N |
O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]2[C@H]3C C[C@H](O3)[C@@H]2C\C=C/CCCC(O)=O; c1cc(c cc1OC[C@@H](/C=C/[C@H]2[C@H]3CC[C@@H]([C @@H]2C/C=C\CCCC(=O)O)O3)O)I; c1cc(ccc1OC C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O)I; O[C H](COc1ccc(I)cc1)C=C[CH]2[CH]3CC[CH](O3) [CH]2CC=CCCCC(O)=O |
(~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid |
| 16688 | A1IK1 | 4 | C19 H17 Cl N4 O2 | InChI=1S/C19H17ClN4O2/c20 -15-8-4-7-14-16(10-12-26- 18(14)15)21-19(25)22-17-9 -11-24(23-17)13-5-2-1-3-6 -13/h1-9,11,16H,10,12H2,( H2,21,22,23,25)/t16-/m0/s 1; BSTIDGXIEVTIMB-INIZCTEOSA-N |
c1ccc(cc1)n2ccc(n2)NC(=O)N[C@H]3CCOc4c3c ccc4Cl; Clc1cccc2[CH](CCOc12)NC(=O)Nc3cc n(n3)c4ccccc4; c1ccc(cc1)n2ccc(n2)NC(=O) NC3CCOc4c3cccc4Cl; Clc1cccc2[C@H](CCOc12 )NC(=O)Nc3ccn(n3)c4ccccc4 |
1-[(4S)-8-chloranyl-3,4-dihydro-2H-chromen-4-yl]-3-(1-phenylpyrazol-3-yl)urea |
| 16689 | A1IK2 | 1 | C17 H21 N3 O5 S | InChI=1S/C17H21N3O5S/c1-2 4-13-8-6-12(7-9-13)14-11- 26-17(18-14)16(22)20-25-1 0-4-2-3-5-15(21)19-23/h6- 9,11,23H,2-5,10H2,1H3,(H, 19,21)(H,20,22); LAFLKLWIJPLLQL-UHFFFAOYSA-N |
COc1ccc(cc1)c2csc(n2)C(=O)NOCCCCCC(=O)NO | 4-(4-methoxyphenyl)-~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-1,3-thiazole-2-carboxamide |
| 16690 | A1IK3 | 1 | C34 H41 Cl N6 O5 S2 | InChI=1S/C34H41ClN6O5S2/c 35-27-9-10-28(43)29-30(27 )47-33-39-48(45,46)25-19- 26(31(37-21-25)36-20-22-5 -7-24(42)8-6-22)32(44)40( 17-2-1-3-18-41(29)33)23-1 1-14-34(15-12-23)13-4-16- 38-34/h5-10,19,21,23,38-3 9,42-43,47H,1-4,11-18,20H 2,(H,36,37)/t23-,34+; GIQNFHLGMPQSSJ-OOKIHFLNSA-N |
c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c( ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)C l)O; Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(= [SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[C@@H]6 CC[C@@]7(CCCN7)CC6)cc1; Oc1ccc(CNc2ncc3c c2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45) N[S]3(=O)=O)[CH]6CC[C]7(CCCN7)CC6)cc1 |
12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3 |
| 16691 | A1IK5 | 1 | C32 H48 Cl N8 O4 S2 | InChI=1S/C32H47ClN8O4S2/c 33-26-12-13-27(42)32-28(2 6)46(32)31-39-47(44,45)24 -18-25(29(37-19-24)38-22- 8-6-21(7-9-22)36-15-14-34 )30(43)40(16-2-1-3-17-41( 31)32)23-10-4-20(35)5-11- 23/h13,18-23,31,36,39H,1- 12,14-17,34-35H2,(H-,37,3 8,42,43)/p+1/t20-,21-,22+ ,23+,31-,32?,46?/m1/s1; BCBHFAGHKHURDV-UBQTXHHXSA-O |
c1c2cnc(c1C(=O)N(CCCCCN3C(NS2(=O)=O)[S+] 4C35C4=C(CC=C5O)Cl)C6CCC(CC6)N)NC7CCC(CC 7)NCCN; NCCN[CH]1CC[CH](CC1)Nc2ncc3cc2C( =O)N(CCCCCN4[CH](N[S]3(=O)=O)[S+]5C6=C(C l)CC=C(O)[C]456)[CH]7CC[CH](N)CC7; NCCN[ C@@H]1CC[C@@H](CC1)Nc2ncc3cc2C(=O)N(CCCC CN4[C@@H](N[S]3(=O)=O)[S@@+]5C6=C(Cl)CC= C(O)[C@@]456)[C@@H]7CC[C@H](N)CC7 |
(3Z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one |
| 16692 | A1IK6 | 2 | C32 H21 Cl2 F3 N2 O6 | InChI=1S/C32H21Cl2F3N2O6/ c1-2-44-31(43)19-6-3-5-17 (13-19)16-45-26-14-18(30( 41)42)9-11-21(26)28-22-15 -20(33)10-12-25(22)39(38- 28)29(40)27-23(32(35,36)3 7)7-4-8-24(27)34/h3-15H,2 ,16H2,1H3,(H,41,42); CBDPXAPAJVZWSQ-UHFFFAOYSA-N |
CCOC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c( Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1 ; CCOC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(cc c4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O )O |
4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-ethoxycarbonylphenyl)methoxy]benzoic acid |
| 16693 | A1IK7 | 1 | C13 H9 Cl N2 O3 S2 | InChI=1S/C13H9ClN2O3S2/c1 4-10-5-2-6-11-12(10)20-13 (15-11)16-21(18,19)9-4-1- 3-8(17)7-9/h1-7,17H,(H,15 ,16); IYYXRTKFNAKTKU-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)Nc2nc3cccc(c3s2)Cl)O ; Oc1cccc(c1)[S](=O)(=O)Nc2sc3c(Cl)cccc3 n2 |
N-(7-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-benzenesulfonamide |
| 16694 | A1IK8 | 1 | C28 H36 Cl N7 O4 S2 | InChI=1S/C28H36ClN7O4S2/c 29-22-8-9-23(37)24-25(22) 41-28-34-42(39,40)20-14-2 1(26(32-16-20)33-18-10-11 -31-15-18)27(38)35(12-2-1 -3-13-36(24)28)19-6-4-17( 30)5-7-19/h8-9,14,16-19,3 1,37H,1-7,10-13,15,30H2,( H,32,33)/b34-28-/t17-,18- ,19+/m0/s1; GUJRHTGNXZSKIK-AOZLEVJBSA-N |
c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4NC5C CNC5)S(=O)(=O)N=C3S2)C6CCC(CC6)N)Cl; N[C H]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4 cnc(N[CH]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O) c36; N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S] (=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc6 c(Cl)ccc(O)c36; c1cc(c2c(c1O)N\3CCCCCN(C (=O)c4cc(cnc4N[C@H]5CCNC5)S(=O)(=O)/N=C3 \S2)C6CCC(CC6)N)Cl |
(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3S)-pyrrolidin-3-yl]amino]-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one |
| 16695 | A1IK9 | 1 | C23 H28 Cl N4 O6 S2 | InChI=1S/C23H27ClN4O6S2/c 1-2-27-20-19(31)6-4-17(24 )21(20)35-23(27)26-36(33, 34)15-3-5-18(30)16(13-15) 22(32)28(11-12-29)14-7-9- 25-10-8-14/h3-6,13-14,25, 29H,2,7-12H2,1H3,(H2,30,3 1,32)/p+1; CZHPULYIARUPAD-UHFFFAOYSA-O |
CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N (CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14; CC[n+]1 c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N (CCO)C4CCNCC4)O)Cl)O |
5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide |
| 16696 | A1IKA | 2 | C16 H14 N O5 P S | InChI=1S/C16H14NO5PS/c18- 12-7-3-2-6-11(12)16(23(20 ,21)22)17-15(19)14-9-10-5 -1-4-8-13(10)24-14/h1-9,1 6,18H,(H,17,19)(H2,20,21, 22)/t16-/m0/s1; SRTGADYCBXYINQ-INIZCTEOSA-N |
c1ccc2c(c1)cc(s2)C(=O)N[C@H](c3ccccc3O)P (=O)(O)O; Oc1ccccc1[CH](NC(=O)c2sc3ccccc 3c2)[P](O)(O)=O; c1ccc2c(c1)cc(s2)C(=O)N C(c3ccccc3O)P(=O)(O)O; Oc1ccccc1[C@@H](N C(=O)c2sc3ccccc3c2)[P](O)(O)=O |
[(S)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid; ((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid |
| 16697 | A1IKB CHEMBL4650838 |
2 | C21 H24 N4 O4 | InChI=1S/C21H24N4O4/c26-1 9(25-29)6-4-2-1-3-5-10-23 -20-16-9-11-22-13-17(16)1 5-8-7-14(21(27)28)12-18(1 5)24-20/h7-9,11-13,29H,1- 6,10H2,(H,23,24)(H,25,26) (H,27,28); RLZROBMWZRHTER-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)O)nc(c3c2cncc3)NCCCCCCCC( =O)NO; ONC(=O)CCCCCCCNc1nc2cc(ccc2c3cncc c13)C(O)=O |
5-[[8-(oxidanylamino)-8-oxidanylidene-octyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid; 5-[[8-(hydroxyamino)-8-oxooctyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 16698 | A1IKC | 2 | C23 H23 N5 | InChI=1S/C23H23N5/c1-28(2 )14-13-25-22-16-21(18-9-1 1-24-12-10-18)23(27-26-22 )20-8-7-17-5-3-4-6-19(17) 15-20/h3-12,15-16H,13-14H 2,1-2H3,(H,25,26); XDYGRRRDJKDODS-UHFFFAOYSA-N |
CN(C)CCNc1cc(c(nn1)c2ccc3ccccc3c2)c4ccnc c4; CN(C)CCNc1cc(c2ccncc2)c(nn1)c3ccc4cc ccc4c3 |
N',N'-dimethyl-N-(6-naphthalen-2-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine; N1,N1-dimethyl-N2-(6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine |
| 16699 | A1IKD | 2 | C23 H23 N5 | InChI=1S/C23H23N5/c1-28(2 )15-14-25-22-16-21(18-10- 12-24-13-11-18)23(27-26-2 2)20-9-5-7-17-6-3-4-8-19( 17)20/h3-13,16H,14-15H2,1 -2H3,(H,25,26); UMAGLYLWSTVWQA-UHFFFAOYSA-N |
CN(C)CCNc1cc(c2ccncc2)c(nn1)c3cccc4ccccc 34; CN(C)CCNc1cc(c(nn1)c2cccc3c2cccc3)c4 ccncc4 |
N',N'-dimethyl-N-(6-naphthalen-1-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine; N1,N1-dimethyl-N2-(6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine |
| 16700 | A1IKE | 0 | C9 H11 N O3 | InChI=1S/C9H11NO3/c1-6(9( 11)12)13-8-5-3-2-4-7(8)10 /h2-6H,10H2,1H3,(H,11,12) /t6-/m0/s1; XHIKWHMMOQQMRR-LURJTMIESA-N |
C[CH](Oc1ccccc1N)C(O)=O; C[C@H](Oc1ccccc 1N)C(O)=O; C[C@@H](C(=O)O)Oc1ccccc1N; CC (C(=O)O)Oc1ccccc1N |
(2~{S})-2-(2-azanylphenoxy)propanoic acid |
| 16701 | A1IKF | 1 | C33 H41 N5 O9 S | InChI=1S/C33H41N5O9S/c1-5 -14-46-25-9-7-10-26(20-25 )47-31-22-30-29(37(3)33(4 1)38(30)4)21-28(31)36-48( 42,43)27-11-6-8-24(19-27) 32(40)35-13-16-45-18-17-4 4-15-12-34-23(2)39/h6-11, 19-22,36H,5,12-18H2,1-4H3 ,(H,34,39)(H,35,40); RIAWPTKWSYPUDU-UHFFFAOYSA-N |
CCCOc1cccc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc c(c4)C(=O)NCCOCCOCCNC(=O)C)N(C(=O)N3C)C; CCCOc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S] (=O)(=O)c4cccc(c4)C(=O)NCCOCCOCCNC(C)=O) c1 |
N-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)benzamide |
| 16702 | A1IKG | 1 | C22 H18 F3 N O4 | InChI=1S/C22H18F3NO4/c1-1 3-20(21(27)18-12-28-11-10 -19(18)26-13)14-2-4-15(5- 3-14)29-16-6-8-17(9-7-16) 30-22(23,24)25/h2-9,20H,1 0-12H2,1H3/t20-/m0/s1; KAKRHIRXYVSXMS-FQEVSTJZSA-N |
CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc (OC(F)(F)F)cc4)cc3; CC1=NC2=C(COCC2)C(=O )C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F; CC1=N C2=C(COCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)( F)F)cc4)cc3 |
2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one; 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-one |
| 16703 | A1IKH CHEMBL1385076 |
1 | C25 H34 N4 O3 S | InChI=1S/C25H34N4O3S/c1-1 9-8-7-9-23(20(19)2)28-14- 16-29(17-15-28)25(30)22-1 8-21(33(31,32)26(3)4)10-1 1-24(22)27-12-5-6-13-27/h 7-11,18H,5-6,12-17H2,1-4H 3; VRSJAHQGJHDACS-UHFFFAOYSA-N |
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CC CC4)S(=O)(=O)N(C)C; CN(C)[S](=O)(=O)c1cc c(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c 4C |
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide; 3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide |
| 16704 | A1IKI | 1 | C24 H29 N3 O3 | InChI=1S/C24H29N3O3/c1-17 -15-23(28)26-20-9-6-8-18( 24(20)25-17)7-4-3-5-12-27 -13-14-30-22-11-10-19(29- 2)16-21(22)27/h4,6-11,16- 17,25H,3,5,12-15H2,1-2H3, (H,26,28)/t17-/m1/s1; GEUPZGDPLUFWOK-QGZVFWFLSA-N |
C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCO c4c3cc(cc4)OC; CC1CC(=O)Nc2cccc(c2N1)C=C CCCN3CCOc4c3cc(cc4)OC; COc1ccc2OCCN(CCCC =Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1; COc1cc c2OCCN(CCC\C=C\c3cccc4NC(=O)C[C@@H](C)Nc 34)c2c1 |
(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one |
| 16705 | A1IKJ | 13 | C30 H36 N4 O4 | InChI=1S/C30H36N4O4/c1-20 -14-28(35)32-26-16-23-15- 22(29(26)31-20)6-3-2-4-10 -33-11-5-7-21-8-9-24(17-2 7(21)33)38-19-25-18-34(30 (23)36)12-13-37-25/h3,6,8 -9,15-17,20,25,31H,2,4-5, 7,10-14,18-19H2,1H3,(H,32 ,35)/b6-3+/t20-,25+/m1/s1; WPYRAXHAMJSHGF-WDLGKARFSA-N |
C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@ ]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6; C C1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc( cc5)OCC6CN(C3=O)CCO6; C[CH]1CC(=O)Nc2cc3 cc(C=CCCC[N]4CCCc5ccc(OC[CH]6C[N](CCO6)C 3=O)cc45)c2N1; C[C@@H]1CC(=O)Nc2cc3cc(\C =C\CCC[N@@]4CCCc5ccc(OC[C@@H]6C[N@](CCO6 )C3=O)cc45)c2N1 |
2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione |
| 16706 | A1IKK | 2 | C28 H36 N4 O3 | InChI=1S/C28H36N4O3/c1-19 -15-26(33)31-24-17-22-16- 21(27(24)30-19)7-3-2-4-12 -32-13-5-8-20-9-10-23(18- 25(20)32)35-14-6-11-29-28 (22)34/h9-10,16-19,30H,2- 8,11-15H2,1H3,(H,29,34)(H ,31,33)/t19-/m1/s1; LWYJFDNVCBLIQC-LJQANCHMSA-N |
C[CH]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCC CNC3=O)cc45)c2N1; CC1CC(=O)Nc2cc3cc(c2N1 )CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O; C[C@@H] 1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc 5)OCCCNC3=O; C[C@@H]1CC(=O)Nc2cc3cc(CCCC CN4CCCc5ccc(OCCCNC3=O)cc45)c2N1 |
(R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione |
| 16707 | A1IKL | 2 | C27 H32 N4 O3 | InChI=1S/C27H32N4O3/c1-18 -14-25(32)30-23-16-21-15- 20(26(23)29-18)6-3-2-4-11 -31-12-5-7-19-8-9-22(17-2 4(19)31)34-13-10-28-27(21 )33/h3,6,8-9,15-18,29H,2, 4-5,7,10-14H2,1H3,(H,28,3 3)(H,30,32)/b6-3+/t18-/m1 /s1; PCIIZMBREXLKGH-HNSSHINMSA-N |
CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc (cc5)OCCNC3=O; C[C@@H]1CC(=O)Nc2cc3cc(c2 N1)/C=C/CCCN4CCCc5c4cc(cc5)OCCNC3=O; C[C H]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OCC NC3=O)cc45)c2N1; C[C@@H]1CC(=O)Nc2cc3cc( /C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1 |
(R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione |
| 16708 | A1IKM | 1 | C30 H38 N4 O4 | InChI=1S/C30H38N4O4/c1-21 -17-28(35)32-26-19-24(30( 36)34-13-15-38-16-14-34)1 8-23(29(26)31-21)7-4-3-5- 11-33-12-6-8-22-9-10-25(3 7-2)20-27(22)33/h4,7,9-10 ,18-21,31H,3,5-6,8,11-17H 2,1-2H3,(H,32,35)/b7-4+/t 21-/m1/s1; YARRLUKCMVZYJK-HXRGIAOBSA-N |
CC1CC(=O)Nc2cc(cc(c2N1)C=CCCCN3CCCc4c3cc (cc4)OC)C(=O)N5CCOCC5; COc1ccc2CCCN(CCC\ C=C\c3cc(cc4NC(=O)C[C@@H](C)Nc34)C(=O)N5 CCOCC5)c2c1; COc1ccc2CCCN(CCCC=Cc3cc(cc4 NC(=O)C[CH](C)Nc34)C(=O)N5CCOCC5)c2c1; C [C@@H]1CC(=O)Nc2cc(cc(c2N1)/C=C/CCCN3CCC c4c3cc(cc4)OC)C(=O)N5CCOCC5 |
(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one |
| 16709 | A1IKN | 1 | C19 H14 Br N3 | InChI=1S/C19H14BrN3/c1-13 -8-9-15(11-16(13)20)23-18 -7-3-2-6-17(18)22-19(23)1 4-5-4-10-21-12-14/h2-12H, 1H3; GWYZPCYZNVDZBS-UHFFFAOYSA-N |
Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4 | 3-(3-bromanyl-4-methyl-phenyl)-2-pyridin-3-yl-1,2-dihydrobenzimidazole |
| 16710 | A1IKP | 0 | C3 H10 N O12 P3 | InChI=1S/C3H10NO12P3/c4-2 (3(5)6)1-14-18(10,11)16-1 9(12,13)15-17(7,8)9/h2H,1 ,4H2,(H,5,6)(H,10,11)(H,1 2,13)(H2,7,8,9)/t2-/m0/s1; RRJFBQNVBINENS-REOHCLBHSA-N |
C(C(C(=O)O)N)OP(=O)(O)OP(=O)(O)OP(=O)(O) O; C([C@@H](C(=O)O)N)OP(=O)(O)OP(=O)(O)O P(=O)(O)O; N[CH](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)C(O)=O; N[C@@H](CO[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O)C(O)=O |
TRIPHOSPHOSERINE; (7R,13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline; tetrahydropalmatine |
| 16711 | A1IKQ | 2 | C40 H52 N13 O20 P3 S3 | InChI=1S/C40H52N13O20P3S3 /c1-17-8-52(38(58)48-32(1 7)42)36-30-31(40(70-36,13 -63-30)14-66-76(62,79)71- 20-6-27(67-22(20)10-54)51 -9-18(2)35(56)49-39(51)59 )73-75(61,78)65-12-24-21( 7-28(69-24)53-16-46-29-33 (43)44-15-45-34(29)53)72- 74(60,77)64-11-23-19(55)5 -26(68-23)50-4-3-25(41)47 -37(50)57/h3-4,8-9,15-16, 19-24,26-28,30-31,36,54-5 5H,5-7,10-14H2,1-2H3,(H,6 0,77)(H,61,78)(H,62,79)(H 2,41,47,57)(H2,42,48,58)( H2,43,44,45)(H,49,56,59)/ t19-,20-,21-,22+,23+,24+, 26+,27+,28+,30+,31-,36+,4 0+,74+,75+,76+/m0/s1; LASMOYDWHKUTQQ-CXQZBYKISA-N |
CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O[P](S)(=O )OC[CH]4O[CH](C[CH]4O[P](S)(=O)OC[CH]5O[ CH](C[CH]5O)N6C=CC(=NC6=O)N)n7cnc8c(N)nc nc78)CO[P](S)(=O)O[CH]9C[CH](O[CH]9CO)N% 10C=C(C)C(=O)NC%10=O)C(=O)N=C1N; CC1=CN( C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(OCC34COC( C3OP(=O)(OCC5C(CC(O5)n6cnc7c6ncnc7N)OP(= O)(OCC8C(CC(O8)N9C=CC(=NC9=O)N)O)S)S)C(O 4)N1C=C(C(=NC1=O)N)C)S; CC1=CN([C@@H]2O[ C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@H ]4O[C@H](C[C@@H]4O[P@@](S)(=O)OC[C@H]5O[ C@H](C[C@@H]5O)N6C=CC(=NC6=O)N)n7cnc8c(N )ncnc78)CO[P@](S)(=O)O[C@H]9C[C@@H](O[C@ @H]9CO)N%10C=C(C)C(=O)NC%10=O)C(=O)N=C1N ; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]( O2)CO)O[P@@](=O)(OC[C@]34CO[C@H]([C@@H]3 O[P@@](=O)(OC[C@@H]5[C@H](C[C@@H](O5)n6c nc7c6ncnc7N)O[P@@](=O)(OC[C@@H]8[C@H](C[ C@@H](O8)N9C=CC(=NC9=O)N)O)S)S)[C@@H](O4 )N1C=C(C(=NC1=O)N)C)S |
1-[(2R,4S,5R)-4-[[(1R,3R,4R,7S)-7-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
| 16712 | A1IKR | 1 | C8 H10 B O3 | InChI=1S/C8H10BO3/c10-9(1 1,12)7-6-8-4-2-1-3-5-8/h1 -7,10-12H/b7-6+; GARKQUWSHKJXJF-VOTSOKGWSA-N |
O[B](O)(O)C=Cc1ccccc1; B(/C=C/c1ccccc1)( O)(O)O; O[B](O)(O)/C=C/c1ccccc1; B(C=Cc1 ccccc1)(O)(O)O |
tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron |
| 16713 | A1IKS | 1 | C16 H14 Br N O4 S | InChI=1S/C16H14BrNO4S/c17 -15-8-14(6-5-12(15)10-19) 23(21,22)18-9-13(20)7-11- 3-1-2-4-16(11)18/h1-6,8,1 0,13,20H,7,9H2/t13-/m1/s1; DJFVYYBDISBIMS-CYBMUJFWSA-N |
c1ccc2c(c1)CC(CN2S(=O)(=O)c3ccc(c(c3)Br) C=O)O; c1ccc2c(c1)C[C@H](CN2S(=O)(=O)c3c cc(c(c3)Br)C=O)O; O[C@H]1CN(c2ccccc2C1)[ S](=O)(=O)c3ccc(C=O)c(Br)c3; O[CH]1CN(c2 ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3 |
2-bromanyl-4-[[(3~{R})-3-oxidanyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde |
| 16714 | A1IKT | 1 | C25 H49 O12 P | InChI=1S/C25H49O12P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-19(27)35-16-18(26) 17-36-38(33,34)37-25-23(3 1)21(29)20(28)22(30)24(25 )32/h18,20-26,28-32H,2-17 H2,1H3,(H,33,34)/t18-,20- ,21-,22+,23-,24-,25-/m1/s 1; UOXRPRZMAROFPH-OAOCPRPWSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC 1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C( C(C(C(C1O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O )OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH]( O)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC (=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@H] (O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O |
[(2R)-2-oxidanyl-3-[oxidanyl-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate; [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-oxyphosphoryl]oxypropyl] hexadecanoate; 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) |
| 16715 | A1IKU | 2 | C7 H10 B O3 | InChI=1S/C7H10BO3/c1-6-2- 4-7(5-3-6)8(9,10)11/h2-5, 9-11H,1H3; BBVYZRUHVNLQBZ-UHFFFAOYSA-N |
B(c1ccc(cc1)C)(O)(O)O; Cc1ccc(cc1)[B](O) (O)O |
(4-methylphenyl)-tris(oxidanyl)boron |
| 16716 | A1IKV | 2 | C44 H54 N13 O23 P3 S3 | InChI=1S/C44H54N13O23P3S3 /c1-17-4-54(38(61)51-29(1 7)45)34-21-25(59)42(75-34 ,9-67-21)12-71-81(64,84)8 0-28-24-37(57-16-50-20-31 (47)48-15-49-32(20)57)77- 44(28,11-70-24)14-73-83(6 6,86)79-27-23-36(55-5-18( 2)30(46)52-39(55)62)76-43 (27,10-69-23)13-72-82(65, 85)78-26-22-35(74-41(26,7 -58)8-68-22)56-6-19(3)33( 60)53-40(56)63/h4-6,15-16 ,21-28,34-37,58-59H,7-14H 2,1-3H3,(H,64,84)(H,65,85 )(H,66,86)(H2,45,51,61)(H 2,46,52,62)(H2,47,48,49)( H,53,60,63)/t21?,22-,23+, 24-,25-,26-,27+,28?,34?,3 5-,36+,37?,41-,42+,43+,44 +,81+,82+,83+/m0/s1; NZVZIQVDJJVXQQ-SSOWSIFGSA-N |
CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](S) (=O)O[CH]4[CH]5OC[C]4(CO[P](S)(=O)O[CH]6 [CH]7OC[C]6(CO[P](S)(=O)O[CH]8[CH]9OC[C] 8(CO)O[CH]9N%10C=C(C)C(=O)NC%10=O)O[CH]7 N%11C=C(C)C(=NC%11=O)N)O[CH]5n%12cnc%13c (N)ncnc%12%13)C(=O)N=C1N; CC1=CN(C(=O)NC 1=O)C2C3C(C(O2)(CO3)CO)OP(=O)(OCC45COC(C 4OP(=O)(OCC67COC(C6OP(=O)(OCC89COC(C8O)C (O9)N1C=C(C(=NC1=O)N)C)S)C(O7)n1cnc2c1nc nc2N)S)C(O5)N1C=C(C(=NC1=O)N)C)S; CC1=CN ([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P@]( S)(=O)O[C@H]4[C@H]5OC[C@]4(CO[P@](S)(=O) O[C@H]6[C@H]7OC[C@]6(CO[P@](S)(=O)O[C@H] 8[C@H]9OC[C@]8(CO)O[C@H]9N%10C=C(C)C(=O) NC%10=O)O[C@H]7N%11C=C(C)C(=NC%11=O)N)O[ C@H]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N ; CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([ C@@](O2)(CO3)CO)O[P@@](=O)(OC[C@]45CO[C@ H]([C@@H]4O[P@@](=O)(OC[C@]67CO[C@H]([C@ @H]6O[P@@](=O)(OC[C@]89CO[C@H]([C@@H]8O) [C@@H](O9)N1C=C(C(=NC1=O)N)C)S)[C@@H](O7 )n1cnc2c1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1 =O)N)C)S |
1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione |
| 16717 | A1IKW | 1 | C28 H20 F N5 O3 | InChI=1S/C28H20FN5O3/c1-1 5(25-22(16-7-3-2-4-8-16)2 0-9-5-6-10-21(20)28(36)37 -25)34-27-23(26(30)31-14- 32-27)24(33-34)17-11-18(2 9)13-19(35)12-17/h2-15,35 H,1H3,(H2,30,31,32)/t15-/ m0/s1; JHPVAFKJRDQHCS-HNNXBMFYSA-N |
CC(C1=C(c2ccccc2C(=O)O1)c3ccccc3)n4c5c(c (n4)c6cc(cc(c6)F)O)c(ncn5)N; C[CH](n1nc( c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc 5)c6ccccc6C(=O)O4; C[C@H](n1nc(c2cc(O)cc (F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc 6C(=O)O4; C[C@@H](C1=C(c2ccccc2C(=O)O1)c 3ccccc3)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5 )N |
3-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenyl-isochromen-1-one |
| 16718 | A1IKX | 1 | C20 H20 N2 O4 S2 | InChI=1S/C20H20N2O4S2/c1- 27(23,24)14-15-12-22(13-1 5)28(25,26)19-8-6-16(7-9- 19)18-5-4-17-3-2-10-21-20 (17)11-18/h2-11,15H,12-14 H2,1H3; LGXSWDBVWIDQTL-UHFFFAOYSA-N |
CS(=O)(=O)CC1CN(C1)S(=O)(=O)c2ccc(cc2)c3 ccc4cccnc4c3; C[S](=O)(=O)CC1CN(C1)[S](= O)(=O)c2ccc(cc2)c3ccc4cccnc4c3 |
7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline; (2S)-2-[[N-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid |
| 16719 | A1IKY | 1 | C20 H26 N4 O4 S | InChI=1S/C20H26N4O4S/c25- 18(22-27)6-2-1-5-13-28-23 -19(26)20-21-17(14-29-20) 15-7-9-16(10-8-15)24-11-3 -4-12-24/h7-10,14,27H,1-6 ,11-13H2,(H,22,25)(H,23,2 6); KBLCAMIJGLOLHZ-UHFFFAOYSA-N |
c1cc(ccc1c2csc(n2)C(=O)NOCCCCCC(=O)NO)N3 CCCC3; ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc (cc2)N3CCCC3 |
~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide |
| 16720 | A1IKZ | 2 | C42 H52 N13 O22 P3 S3 | InChI=1S/C42H52N13O22P3S3 /c1-17-6-53(38(60)50-30(1 7)44)35-25-28(41(73-35,11 -66-25)13-69-79(63,82)75- 27-24-34(72-40(27,9-56)10 -65-24)54-7-18(2)33(58)51 -39(54)61)77-80(64,83)70- 14-42-12-67-26(36(74-42)5 5-16-48-23-31(45)46-15-47 -32(23)55)29(42)76-78(62, 81)68-8-20-19(57)5-22(71- 20)52-4-3-21(43)49-37(52) 59/h3-4,6-7,15-16,19-20,2 2,24-29,34-36,56-57H,5,8- 14H2,1-2H3,(H,62,81)(H,63 ,82)(H,64,83)(H2,43,49,59 )(H2,44,50,60)(H2,45,46,4 7)(H,51,58,61)/t19-,20+,2 2-,24-,25+,26-,27-,28+,29 ?,34-,35+,36-,40-,41+,42+ ,78+,79+,80+/m0/s1; YGGSNWRUJSQEEQ-LYYFKHMFSA-N |
CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P @@](S)(=O)OC[C@@]45CO[C@@H]([C@@H](O4)n6 cnc7c(N)ncnc67)[C@@H]5O[P@@](S)(=O)OC[C@ H]8O[C@H](C[C@@H]8O)N9C=CC(=NC9=O)N)CO[P @](S)(=O)O[C@H]%10[C@H]%11OC[C@]%10(CO)O [C@H]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1 N; CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO) OP(=O)(OCC45COC(C4OP(=O)(OCC67COC(C6OP(= O)(OCC8C(CC(O8)N9C=CC(=NC9=O)N)O)S)C(O7) n1cnc2c1ncnc2N)S)C(O5)N1C=C(C(=NC1=O)N)C )S; CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H] ([C@@](O2)(CO3)CO)O[P@@](=O)(OC[C@]45CO[ C@H]([C@@H]4O[P@@](=O)(OC[C@]67CO[C@H]([ C@@H]6O[P@@](=O)(OC[C@@H]8[C@H](C[C@@H]( O8)N9C=CC(=NC9=O)N)O)S)[C@@H](O7)n1cnc2c 1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1=O)N)C)S ; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O[P](S)( =O)OC[C]45CO[CH]([CH](O4)n6cnc7c(N)ncnc6 7)[CH]5O[P](S)(=O)OC[CH]8O[CH](C[CH]8O)N 9C=CC(=NC9=O)N)CO[P](S)(=O)O[CH]%10[CH]% 11OC[C]%10(CO)O[CH]%11N%12C=C(C)C(=O)NC% 12=O)C(=O)N=C1N |
1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione |
| 16721 | A1IL0 | 1 | C27 H29 Cl N4 O3 | InChI=1S/C27H29ClN4O3/c1- 29-26(34)24(14-18-9-11-20 (28)12-10-18)31(2)25(33)1 5-21-7-5-13-32(21)27(35)2 3-17-30-16-19-6-3-4-8-22( 19)23/h3-4,6,8-12,16-17,2 1,24H,5,7,13-15H2,1-2H3,( H,29,34)/t21-,24-/m1/s1; UIMIIFFPUAFUFK-ZJSXRUAMSA-N |
CNC(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C @H]2CCCN2C(=O)c3cncc4ccccc34; CNC(=O)C(C c1ccc(cc1)Cl)N(C)C(=O)CC2CCCN2C(=O)c3cnc c4c3cccc4; CNC(=O)[C@@H](Cc1ccc(cc1)Cl)N (C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4c3cccc4; CNC(=O)[CH](Cc1ccc(Cl)cc1)N(C)C(=O)C[CH ]2CCCN2C(=O)c3cncc4ccccc34 |
(2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide |
| 16722 | A1IL1 | 1 | C9 H10 F3 N3 O2 | InChI=1S/C9H10F3N3O2/c10- 9(11,12)6-1-2-7(14-4-3-13 )8(5-6)15(16)17/h1-2,5,14 H,3-4,13H2; ZKBIYCKAMFKCNV-UHFFFAOYSA-N |
c1cc(c(cc1C(F)(F)F)N(=O)=O)NCCN; NCCNc1c cc(cc1[N](=O)=O)C(F)(F)F |
~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine |
| 16723 | A1IL2 | 1 | C12 H8 Cl2 N4 | InChI=1S/C12H8Cl2N4/c13-9 -2-1-7(5-10(9)14)17-11-3- 4-15-12-8(11)6-16-18-12/h 1-6H,(H2,15,16,17,18); QQYMLRIVSWKFOS-UHFFFAOYSA-N |
c1cc(c(cc1Nc2ccnc3c2cn[nH]3)Cl)Cl; Clc1c cc(Nc2ccnc3[nH]ncc23)cc1Cl |
~{N}-(3,4-dichlorophenyl)-1~{H}-pyrazolo[3,4-b]pyridin-4-amine |
| 16724 | A1IL3 CHEMBL28079 DB20746 |
2 | C13 H13 N5 O2 | InChI=1S/C13H13N5O2/c1-2- 7-20-9-6-4-3-5-8(9)11-14- 12-10(13(19)15-11)16-18-1 7-12/h3-6H,2,7H2,1H3,(H2, 14,15,16,17,18,19); REZGGXNDEMKIQB-UHFFFAOYSA-N |
CCCOc1ccccc1C2=NC(=O)c3nn[nH]c3N2; CCCOc 1ccccc1C2=NC(=O)c3c([nH]nn3)N2 |
5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one |
| 16725 | A1IL4 | 3 | C14 H8 N2 O5 | InChI=1S/C14H8N2O5/c15-8- 9(14(17)18)7-10-5-6-13(21 -10)11-3-1-2-4-12(11)16(1 9)20/h1-7H,(H,17,18)/b9-7 +; YLPDIFBYWSZEDK-VQHVLOKHSA-N |
c1ccc(c(c1)c2ccc(o2)C=C(C#N)C(=O)O)N(=O) =O; OC(=O)C(=C/c1oc(cc1)c2ccccc2[N](=O)= O)/C#N; c1ccc(c(c1)c2ccc(o2)/C=C(\C#N)/C (=O)O)N(=O)=O; OC(=O)C(=Cc1oc(cc1)c2cccc c2[N](=O)=O)C#N |
(~{E})-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid |
| 16726 | A1IL5 | 1 | C44 H69 N5 O10 | InChI=1S/C44H69N5O10/c1-3 -4-5-6-7-8-9-10-11-12-13- 14-15-16-17-28-40(52)48(5 6)29-22-21-26-36(46-41(53 )37-32-58-42(47-37)34-24- 18-19-27-38(34)50)44(55)5 9-33(2)31-39(51)45-35-25- 20-23-30-49(57)43(35)54/h 17-19,24,27-28,33,35-37,5 0,56-57H,3-16,20-23,25-26 ,29-32H2,1-2H3,(H,45,51)( H,46,53)/t33-,35-,36+,37+ /m1/s1; DQMISKWZRFJSGS-NSWFQPGNSA-N |
CCCCCCCCCCCCCCCC=CC(=O)N(CCCC[C@@H](C(=O )O[C@H](C)CC(=O)N[C@@H]1CCCCN(C1=O)O)NC( =O)[C@@H]2COC(=N2)c3ccccc3O)O; CCCCCCCCC CCCCCCC=CC(=O)N(O)CCCC[CH](NC(=O)[CH]1CO C(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH] 3CCCCN(O)C3=O; CCCCCCCCCCCCCCCC=CC(=O)N( CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC (=O)C2COC(=N2)c3ccccc3O)O; CCCCCCCCCCCCC CC\C=C/C(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1C OC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C @@H]3CCCCN(O)C3=O |
Mycobactin S; [(2R)-4-oxidanylidene-4-[[(3R)-1-oxidanyl-2-oxidanylidene-azepan-3-yl]amino]butan-2-yl] (2S)-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-[octadec-2-enoyl(oxidanyl)amino]hexanoate; [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate |
| 16727 | A1IL6 | 0 | C11 H21 N O2 S | InChI=1S/C11H21NO2S/c1-2- 3-4-5-6-15-9-7-10(11(13)1 4)12-8-9/h9-10,12H,2-8H2, 1H3,(H,13,14)/t9-,10-/m0/ s1; QCQBCBKPDHRDPT-UWVGGRQHSA-N |
CCCCCCS[C@H]1C[C@H](NC1)C(=O)O; CCCCCCSC 1CC(NC1)C(=O)O; CCCCCCS[CH]1CN[CH](C1)C( O)=O; CCCCCCS[C@@H]1CN[C@@H](C1)C(O)=O |
(2~{S},4~{S})-4-hexylsulfanylpyrrolidine-2-carboxylic acid |
| 16728 | A1IL7 | 2 | C28 H32 Cl N3 O4 | InChI=1S/C28H32ClN3O4/c29 -23-11-9-20(10-12-23)16-2 5-28(35)36-14-5-3-1-2-4-7 -21-15-22(19-30-18-21)27( 34)32-13-6-8-24(32)17-26( 33)31-25/h4,7,9-12,15,18- 19,24-25H,1-3,5-6,8,13-14 ,16-17H2,(H,31,33)/b7-4-/ t24-,25-/m1/s1; QQCDLDDDFKLBFB-IWVCFUSFSA-N |
c1cc(ccc1CC2C(=O)OCCCCCC=Cc3cc(cnc3)C(=O )N4CCCC4CC(=O)N2)Cl; c1cc(ccc1C[C@@H]2C( =O)OCCCCC/C=C/c3cc(cnc3)C(=O)N4CCC[C@@H] 4CC(=O)N2)Cl; Clc1ccc(C[C@H]2NC(=O)C[C@H ]3CCCN3C(=O)c4cncc(\C=C\CCCCCOC2=O)c4)cc 1; Clc1ccc(C[CH]2NC(=O)C[CH]3CCCN3C(=O)c 4cncc(C=CCCCCCOC2=O)c4)cc1 |
(7~{R},11~{R},19~{E})-11-[(4-chlorophenyl)methyl]-13-oxa-3,10,23-triazatricyclo[19.3.1.0^{3,7}]pentacosa-1(24),19,21(25),22-tetraene-2,9,12-trione |
| 16729 | A1ILA | 2 | C25 H30 Cl N4 O5 S2 | InChI=1S/C25H29ClN4O5S2/c 26-19-9-11-21(32)22-23(19 )36-25-28-37(34,35)17-8-1 0-20(31)18(14-17)24(33)29 (12-2-1-3-13-30(22)25)16- 6-4-15(27)5-7-16/h8-11,14 -16H,1-7,12-13,27H2,(H2,3 1,32,33)/p+1/b28-25-/t15- ,16+; JSOIOCQUBZSCHE-KEGTYITRSA-O |
c1cc(c2cc1S(=O)(=O)Nc3[n+](c4c(ccc(c4s3) Cl)O)CCCCCN(C2=O)C5CCC(CC5)N)O; N[CH]1CC [CH](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4ccc (O)c(c4)C2=O)sc5c(Cl)ccc(O)c35; N[C@H]1C C[C@H](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4c cc(O)c(c4)C2=O)sc5c(Cl)ccc(O)c35 |
11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one |
| 16730 | A1ILE CHEMBL1704464 |
1 | C9 H15 N3 O3 | InChI=1S/C9H15N3O3/c1-7(1 3)10-4-11(8(2)14)6-12(5-1 0)9(3)15/h4-6H2,1-3H3; OAQRIDXOGCNRLX-UHFFFAOYSA-N |
CC(=O)N1CN(CN(C1)C(C)=O)C(C)=O; CC(=O)N1 CN(CN(C1)C(=O)C)C(=O)C |
1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone |
| 16731 | A1ILF | 1 | C34 H47 Cl N8 O4 S2 | InChI=1S/C34H47ClN8O4S2/c 35-28-8-9-29(44)30-31(28) 48-34-39-49(46,47)26-20-2 7(32(38-21-26)41-18-12-24 (13-19-41)40-16-10-23(37) 11-17-40)33(45)42(14-2-1- 3-15-43(30)34)25-6-4-22(3 6)5-7-25/h8-9,20-25,44H,1 -7,10-19,36-37H2/b39-34-/ t22-,25+; PKUPVZWDQHHGMT-QRTWJNNPSA-N |
N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O )c4cnc(N5CC[CH](CC5)N6CC[CH](N)CC6)c(c4) C2=O)Sc7c(Cl)ccc(O)c37; c1cc(c2c(c1O)N3C CCCCN(C(=O)c4cc(cnc4N5CCC(CC5)N6CCC(CC6) N)S(=O)(=O)N=C3S2)C7CCC(CC7)N)Cl; N[C@H] 1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4c nc(N5CC[C@@H](CC5)N6CC[C@H](N)CC6)c(c4)C 2=O)Sc7c(Cl)ccc(O)c37; c1cc(c2c(c1O)N\3C CCCCN(C(=O)c4cc(cnc4N5CCC(CC5)N6CCC(CC6) N)S(=O)(=O)/N=C3\S2)C7CCC(CC7)N)Cl |
(3Z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one |
| 16732 | A1ILG | 1 | C7 H12 O5 | InChI=1S/C7H12O5/c8-1-2-3 (9)4(10)5(11)7-6(2)12-7/h 2-11H,1H2/t2-,3-,4+,5-,6+ ,7-/m1/s1; YQLWKYQDOQEWRD-XQCVOTFFSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H] 1O2)O)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O )[CH]2O[CH]12; OC[C@@H]1[C@@H](O)[C@H](O )[C@@H](O)[C@H]2O[C@@H]12; C(C1C(C(C(C2C 1O2)O)O)O)O |
(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol |
| 16733 | A1ILH | 1 | C31 H41 N7 O6 | InChI=1S/C31H41N7O6/c1-19 -23-10-9-22-8-7-21(15-26( 22)35-23)11-12-31(16-43-1 8-44-17-31)30(42)36-24(5- 3-13-32)27(39)34-20(2)29( 41)38-14-4-6-25(37-38)28( 40)33-19/h7-12,15,19-20,2 4-25,37H,3-6,13-14,16-18, 32H2,1-2H3,(H,33,40)(H,34 ,39)(H,36,42)/b12-11+/t19 -,20+,24+,25+/m1/s1; PVLNMJCQMSIFFD-WHYDHWCJSA-N |
C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C4(COCOC4)C (=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N 5)C(=O)N1)C)CCCN; C[C@@H]1NC(=O)[C@H](CC CN)NC(=O)C2(COCOC2)\C=C\c3ccc4ccc(nc4c3) [C@@H](C)NC(=O)[C@@H]5CCC[N@@](N5)C1=O; CC1c2ccc3ccc(cc3n2)C=CC4(COCOC4)C(=O)NC( C(=O)NC(C(=O)N5CCCC(N5)C(=O)N1)C)CCCN; C [CH]1NC(=O)[CH](CCCN)NC(=O)C2(COCOC2)C=C c3ccc4ccc(nc4c3)[CH](C)NC(=O)[CH]5CCC[N] (N5)C1=O |
(2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone |
| 16734 | A1ILI | 1 | C30 H32 N8 O3 | InChI=1S/C30H32N8O3/c1-4- 12-32-28(40)20-9-10-26-25 (16-20)34-30(38(26)23-8-6 -7-14-37(19-23)27(39)5-2) 35-29(41)21-11-13-31-24(1 5-21)22-17-33-36(3)18-22/ h1,9-11,13,15-18,23H,5-8, 12,14,19H2,2-3H3,(H,32,40 )(H,34,35,41); YMKWVJVWWTXZDF-UHFFFAOYSA-N |
CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(c3 )c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C; CCC( =O)N1CCCCC(C1)n2c3ccc(cc3nc2NC(=O)c4ccnc (c4)c5cnn(c5)C)C(=O)NCC#C; CCC(=O)N1CCCC [C@H](C1)n2c3ccc(cc3nc2NC(=O)c4ccnc(c4)c 5cnn(c5)C)C(=O)NCC#C; CCC(=O)N1CCCC[C@H] (C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc (ccc25)C(=O)NCC#C |
2-[[2-(1-methylpyrazol-4-yl)pyridin-4-yl]carbonylamino]-1-[(3~{R})-1-propanoylazepan-3-yl]-~{N}-prop-2-ynyl-benzimidazole-5-carboxamide |
| 16735 | A1ILJ | 1 | C26 H29 N7 O2 | InChI=1S/C26H29N7O2/c1-3- 24(34)32-13-7-6-8-20(17-3 2)33-23-10-5-4-9-21(23)29 -26(33)30-25(35)18-11-12- 27-22(14-18)19-15-28-31(2 )16-19/h4-5,9-12,14-16,20 H,3,6-8,13,17H2,1-2H3,(H, 29,30,35); WNKCEBJEQFRXBN-UHFFFAOYSA-N |
CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC (=O)c4ccnc(c4)c5cnn(C)c5; CCC(=O)N1CCCCC (C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cnn( c5)C; CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc2 3)=NC(=O)c4ccnc(c4)c5cnn(C)c5; CCC(=O)N1 CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4cc nc(c4)c5cnn(c5)C |
(~{N}~{E})-2-(1-methylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| 16736 | A1ILK | 1 | C27 H31 N7 O2 | InChI=1S/C27H31N7O2/c1-4- 25(35)33-14-8-7-9-20(16-3 3)34-24-11-6-5-10-22(24)2 9-27(34)30-26(36)19-12-13 -28-23(15-19)21-17-32(3)3 1-18(21)2/h5-6,10-13,15,1 7,20H,4,7-9,14,16H2,1-3H3 ,(H,29,30,36); MLDFTEWTPGQJOW-UHFFFAOYSA-N |
CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4 ccnc(c4)c5cn(nc5C)C; CCC(=O)N1CCCC[CH](C 1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C )nc5C; CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3 N/C2=N\C(=O)c4ccnc(c4)c5cn(nc5C)C; CCC(= O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c 4ccnc(c4)c5cn(C)nc5C |
(~{N}~{E})-2-(1,3-dimethylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| 16737 | A1ILN | 1 | C31 H30 N6 O2 | InChI=1S/C31H30N6O2/c1-2- 29(38)36-16-8-7-10-23(20- 36)37-28-13-6-5-12-26(28) 34-31(37)35-30(39)21-14-1 5-33-27(17-21)25-19-32-18 -22-9-3-4-11-24(22)25/h3- 6,9,11-15,17-19,23H,2,7-8 ,10,16,20H2,1H3,(H,34,35, 39); CMVAZUNFJIFADZ-UHFFFAOYSA-N |
CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC( =O)c4ccnc(c4)c5cncc6ccccc56; CCC(=O)N1CC CCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5c ncc6c5cccc6; CCC(=O)N1CCCC[C@H](C1)N\2c3 ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cncc6c5ccc c6; CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23 )=NC(=O)c4ccnc(c4)c5cncc6ccccc56 |
(~{N}~{E})-2-isoquinolin-4-yl-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| 16738 | A1ILO | 1 | C16 H18 F N3 O4 | InChI=1S/C16H18FN3O4/c1-3 -13-14(8(2)20-24-13)9-4-1 0(6-11(17)5-9)15(21)19-7- 12(18)16(22)23/h4-6,12H,3 ,7,18H2,1-2H3,(H,19,21)(H ,22,23)/t12-/m1/s1; YRVGMGPKUOMUSA-GFCCVEGCSA-N |
CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[CH](N)C (O)=O; CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)N C[C@H](C(=O)O)N; CCc1onc(C)c1c2cc(F)cc(c 2)C(=O)NC[C@@H](N)C(O)=O; CCc1c(c(no1)C) c2cc(cc(c2)F)C(=O)NCC(C(=O)O)N |
(2~{R})-2-azanyl-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid |
| 16739 | A1ILP | 1 | C15 H16 F N3 O4 | InChI=1S/C15H16FN3O4/c1-2 -13-11(6-19-23-13)8-3-9(5 -10(16)4-8)14(20)18-7-12( 17)15(21)22/h3-6,12H,2,7, 17H2,1H3,(H,18,20)(H,21,2 2)/t12-/m1/s1; SFERCLORGFKWPI-GFCCVEGCSA-N |
CCc1c(cno1)c2cc(cc(c2)F)C(=O)NCC(C(=O)O) N; CCc1oncc1c2cc(F)cc(c2)C(=O)NC[CH](N)C (O)=O; CCc1oncc1c2cc(F)cc(c2)C(=O)NC[C@@ H](N)C(O)=O; CCc1c(cno1)c2cc(cc(c2)F)C(= O)NC[C@H](C(=O)O)N |
(2~{R})-2-azanyl-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid |
| 16740 | A1ILQ | 1 | C15 H18 N2 O3 S | InChI=1S/C15H18N2O3S/c16- 12(15(19)20)8-17-14(18)13 -7-11(9-21-13)6-10-4-2-1- 3-5-10/h1-5,7,12,21H,6,8- 9,16H2,(H,17,18)(H,19,20) /t12-/m1/s1; UBQLVUMTHGMNEN-GFCCVEGCSA-N |
c1ccc(cc1)CC2=CC(=SC2)C(=O)NCC(C(=O)O)N; N[C@H](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C (O)=O; c1ccc(cc1)CC2=CC(=SC2)C(=O)NC[C@H ](C(=O)O)N; N[CH](CNC(=O)C1=[SH]CC(=C1)C c2ccccc2)C(O)=O |
(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid |
| 16741 | A1ILR | 1 | C8 H12 N2 O3 S | InChI=1S/C8H12N2O3S/c9-5( 8(12)13)4-10-7(11)6-2-1-3 -14-6/h1-2,5,14H,3-4,9H2, (H,10,11)(H,12,13)/t5-/m1 /s1; LLJIKQBQQAOIEI-RXMQYKEDSA-N |
C1C=CC(=S1)C(=O)NCC(C(=O)O)N; C1C=CC(=S1 )C(=O)NC[C@H](C(=O)O)N; N[CH](CNC(=O)C1= [SH]CC=C1)C(O)=O; N[C@H](CNC(=O)C1=[SH]C C=C1)C(O)=O |
(2~{R})-2-azanyl-3-(2~{H}-thiophen-5-ylcarbonylamino)propanoic acid |
| 16742 | A1ILS | 2 | C20 H23 N3 O3 | InChI=1S/C20H23N3O3/c1-2- 12-6-3-4-7-13(12)14-8-5-9 -17-15(14)10-18(23-17)19( 24)22-11-16(21)20(25)26/h 3-9,16,18,23H,2,10-11,21H 2,1H3,(H,22,24)(H,25,26)/ t16-,18?/m1/s1; NJILSLRVWSRFNN-PYUWXLGESA-N |
CCc1ccccc1c2cccc3c2CC(N3)C(=O)NC[C@H](C( =O)O)N; CCc1ccccc1c2cccc3c2CC(N3)C(=O)NC C(C(=O)O)N; CCc1ccccc1c2cccc3N[C@@H](Cc2 3)C(=O)NC[C@@H](N)C(O)=O; CCc1ccccc1c2cc cc3N[CH](Cc23)C(=O)NC[CH](N)C(O)=O |
(2~{R})-2-azanyl-3-[[4-(2-ethylphenyl)-2,3-dihydro-1~{H}-indol-2-yl]carbonylamino]propanoic acid |
| 16743 | A1ILT | 1 | C12 H12 Br F N2 O3 S | InChI=1S/C12H12BrFN2O3S/c 13-6-1-2-7(14)5-3-9(20-10 (5)6)11(17)16-4-8(15)12(1 8)19/h1-2,8,20H,3-4,15H2, (H,16,17)(H,18,19)/t8-/m1 /s1; JJQWSFTXAIAWHD-MRVPVSSYSA-N |
c1cc(c2c(c1F)CC(=S2)C(=O)NCC(C(=O)O)N)Br ; N[CH](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1) C(O)=O; c1cc(c2c(c1F)CC(=S2)C(=O)NC[C@H] (C(=O)O)N)Br; N[C@H](CNC(=O)C1=[SH]c2c(B r)ccc(F)c2C1)C(O)=O |
(2~{R})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{H}-1-benzothiophen-2-yl)carbonylamino]propanoic acid |
| 16744 | A1ILU | 3 | C27 H35 Cl N4 O3 | InChI=1S/C27H35ClN4O3/c1- 3-26(33)32(18(2)19-4-6-20 (28)7-5-19)23-9-12-24(13- 10-23)35-25-11-8-21(16-25 )30-27(34)31-22-14-15-29- 17-22/h4-7,9-10,12-13,18, 21-22,25,29H,3,8,11,14-17 H2,1-2H3,(H2,30,31,34)/t1 8-,21+,22-,25+/m0/s1; OBAWQNBXGOBMNW-RJIVXFJJSA-N |
CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)NC (=O)N[C@H]3CCNC3)[C@@H](C)c4ccc(cc4)Cl; CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C @@H]3CC[C@H](C3)NC(=O)N[C@H]4CCNC4)cc2; CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH] 3CC[CH](C3)NC(=O)N[CH]4CCNC4)cc2; CCC(=O )N(c1ccc(cc1)OC2CCC(C2)NC(=O)NC3CCNC3)C( C)c4ccc(cc4)Cl |
~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide |
| 16745 | A1ILV | 1 | C25 H33 Cl N2 O3 | InChI=1S/C25H33ClN2O3/c1- 4-24(29)28(23(16-25(2,3)3 0)17-5-7-18(26)8-6-17)20- 10-13-21(14-11-20)31-22-1 2-9-19(27)15-22/h5-8,10-1 1,13-14,19,22-23,30H,4,9, 12,15-16,27H2,1-3H3/t19-, 22-,23+/m1/s1; KGKDJAZMGJFCBA-PTUXOGIPSA-N |
CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N) [C@@H](CC(C)(C)O)c3ccc(cc3)Cl; CCC(=O)N( [C@@H](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[C@ @H]3CC[C@@H](N)C3)cc2; CCC(=O)N(c1ccc(cc 1)OC2CCC(C2)N)C(CC(C)(C)O)c3ccc(cc3)Cl; CCC(=O)N([CH](CC(C)(C)O)c1ccc(Cl)cc1)c2c cc(O[CH]3CC[CH](N)C3)cc2 |
~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide |
| 16746 | A1ILW | 1 | C28 H34 Cl F N4 O6 S | InChI=1S/C28H34ClFN4O6S/c 1-2-27(36)34(24(15-26(31) 35)17-3-5-18(29)6-4-17)21 -8-10-25(23(30)14-21)40-2 2-9-7-19(13-22)32-28(37)3 3-20-11-12-41(38,39)16-20 /h3-6,8,10,14,19-20,22,24 H,2,7,9,11-13,15-16H2,1H3 ,(H2,31,35)(H2,32,33,37)/ t19-,20-,22-,24-/m1/s1; NLVAPRIBNJZHAA-QVHJCDIPSA-N |
CCC(=O)N([C@@H](CC(N)=O)c1ccc(Cl)cc1)c2c cc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S ](=O)(=O)C4)c(F)c2; CCC(=O)N(c1ccc(c(c1) F)OC2CCC(C2)NC(=O)NC3CCS(=O)(=O)C3)C(CC( =O)N)c4ccc(cc4)Cl; CCC(=O)N([CH](CC(N)=O )c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(= O)N[CH]4CC[S](=O)(=O)C4)c(F)c2; CCC(=O)N (c1ccc(c(c1)F)O[C@@H]2CC[C@H](C2)NC(=O)N [C@@H]3CCS(=O)(=O)C3)[C@@H](CC(=O)N)c4cc c(cc4)Cl |
(3~{S})-3-[[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-fluoranyl-phenyl]-propanoyl-amino]-3-(4-chlorophenyl)propanamide |
| 16747 | A1ILX | 1 | C27 H33 Cl2 N3 O5 S | InChI=1S/C27H33Cl2N3O5S/c 1-3-26(33)32(17(2)18-4-6- 19(28)7-5-18)22-9-11-25(2 4(29)15-22)37-23-10-8-20( 14-23)30-27(34)31-21-12-1 3-38(35,36)16-21/h4-7,9,1 1,15,17,20-21,23H,3,8,10, 12-14,16H2,1-2H3,(H2,30,3 1,34)/t17-,20-,21-,23-/m1 /s1; PNLMIXVXXGBETG-XMXZMMKCSA-N |
CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C @@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)( =O)C4)c(Cl)c2; CCC(=O)N(c1ccc(c(c1)Cl)OC 2CCC(C2)NC(=O)NC3CCS(=O)(=O)C3)C(C)c4ccc (cc4)Cl; CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2 ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CC[S](=O )(=O)C4)c(Cl)c2; CCC(=O)N(c1ccc(c(c1)Cl) O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O) (=O)C3)[C@@H](C)c4ccc(cc4)Cl |
~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide |
| 16748 | A1ILY | 1 | C22 H27 Cl N2 O2 | InChI=1S/C22H27ClN2O2/c1- 3-22(26)25(15(2)16-4-6-17 (23)7-5-16)19-9-12-20(13- 10-19)27-21-11-8-18(24)14 -21/h4-7,9-10,12-13,15,18 ,21H,3,8,11,14,24H2,1-2H3 /t15?,18-,21+/m0/s1; PQLXGIZCLMGGSB-RJJXBHFZSA-N |
CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C @@H]3CC[C@@H](N)C3)cc2; CCC(=O)N(c1ccc(c c1)OC2CCC(C2)N)C(C)c3ccc(cc3)Cl; CCC(=O) N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H]( C)c3ccc(cc3)Cl; CCC(=O)N([CH](C)c1ccc(Cl )cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2 |
~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide |
| 16749 | A1ILZ | 1 | C24 H25 Cl N4 O4 | InChI=1S/C24H25ClN4O4/c1- 31-23-16(25)5-2-6-18(23)2 9-22-20-17(8-10-27-24(20) 30)28-21(22)15-7-9-26-12- 19(15)33-13-14-4-3-11-32- 14/h2,5-7,9,12,14,28-29H, 3-4,8,10-11,13H2,1H3,(H,2 7,30)/t14-/m1/s1; FDWHIPNBDNBCNI-CQSZACIVSA-N |
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4c cncc4OC[C@H]5CCCO5; COc1c(cccc1Cl)Nc2c3c ([nH]c2c4ccncc4OC[C@H]5CCCO5)CCNC3=O; CO c1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCC O5)CCNC3=O; COc1c(Cl)cccc1Nc2c([nH]c3CCN C(=O)c23)c4ccncc4OC[CH]5CCCO5 |
3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| 16750 | A1IM0 | 1 | C17 H23 N3 O4 | InChI=1S/C17H23N3O4/c1-11 (2)10-13(16(22)19-24)15(2 1)18-14-8-9-20(17(14)23)1 2-6-4-3-5-7-12/h3-7,11,13 -14,24H,8-10H2,1-2H3,(H,1 8,21)(H,19,22)/t13-,14-/m 1/s1; RAADPVSTVJEXHI-ZIAGYGMSSA-N |
CC(C)C[C@H](C(=O)N[C@@H]1CCN(C1=O)c2cccc c2)C(=O)NO; CC(C)C[C@@H](C(=O)NO)C(=O)N[ C@@H]1CCN(C1=O)c2ccccc2; CC(C)C[CH](C(=O )NO)C(=O)N[CH]1CCN(C1=O)c2ccccc2; CC(C)C C(C(=O)NC1CCN(C1=O)c2ccccc2)C(=O)NO |
(2R)-2-(2-methylpropyl)-N-oxidanyl-N'-[(3R)-2-oxidanylidene-1-phenyl-pyrrolidin-3-yl]propanediamide |
| 16751 | A1IM2 | 6 | C30 H24 F3 N3 O5 | InChI=1S/C30H24F3N3O5/c31 -30(32,33)24-23(35-27(41- 24)21-6-2-1-3-7-21)26(38) 34-22-14-12-19(13-15-22)1 8-8-10-20(11-9-18)25(37)3 6-29(28(39)40)16-4-5-17-2 9/h1-3,6-15H,4-5,16-17H2, (H,34,38)(H,36,37)(H,39,4 0); KCKYDKRAHWWVSJ-UHFFFAOYSA-N |
OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC( =O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3; c1ccc( cc1)c2nc(c(o2)C(F)(F)F)C(=O)Nc3ccc(cc3)c 4ccc(cc4)C(=O)NC5(CCCC5)C(=O)O |
1-[[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonylamino]phenyl]phenyl]carbonylamino]cyclopentane-1-carboxylic acid; 1-(4'-(2-phenyl-5-(trifluoromethyl)oxazole-4-carboxamido)-[1,1'-biphenyl]-4-carboxamido)cyclopentane-1-carboxylic acid |
| 16752 | A1IM3 | 0 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c13-9 (6-12(15)16)5-8-7-14-11-4 -2-1-3-10(8)11/h1-4,7,9,1 4H,5-6,13H2,(H,15,16)/t9- /m1/s1; DUVVFMLAHWNDJD-SECBINFHSA-N |
c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N; c1ccc2 c(c1)c(c[nH]2)C[C@H](CC(=O)O)N; N[CH](CC (O)=O)Cc1c[nH]c2ccccc12; N[C@@H](CC(O)=O )Cc1c[nH]c2ccccc12 |
(3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal |
| 16753 | A1IM4 | 0 | C7 H6 N2 O2 | InChI=1S/C7H6N2O2/c8-4-6- 3-5(7(10)11)1-2-9-6/h1-4, 8H,(H,10,11)/b8-4+; OKIFEJSCTQRTQM-XBXARRHUSA-N |
[H]/N=C/c1cc(ccn1)C(=O)O; OC(=O)c1ccnc(C =N)c1; c1cnc(cc1C(=O)O)C=N |
2-(iminomethyl)pyridine-4-carboxylic acid |
| 16754 | A1IM7 | 0 | C6 H12 N2 O3 | InChI=1S/C6H12N2O3/c1-8-6 (11)4(7)2-3-5(9)10/h4H,2- 3,7H2,1H3,(H,8,11)(H,9,10 )/t4-/m0/s1; NIAZSSTYQBLIPW-BYPYZUCNSA-N |
CNC(=O)[C@@H](N)CCC(O)=O; CNC(=O)C(CCC(= O)O)N; CNC(=O)[CH](N)CCC(O)=O |
C-methylamino-glutamic acid |
| 16755 | A1IM8 | 0 | C9 H13 N3 O | InChI=1S/C9H13N3O/c1-11-9 (13)8(10)6-7-2-4-12-5-3-7 /h2-5,8H,6,10H2,1H3,(H,11 ,13)/t8-/m1/s1; LJVDSZALHNBLNR-MRVPVSSYSA-N |
CNC(=O)[C@@H](Cc1ccncc1)N; CNC(=O)[C@H]( N)Cc1ccncc1; CNC(=O)C(Cc1ccncc1)N; CNC(= O)[CH](N)Cc1ccncc1 |
(2~{R})-2-azanyl-~{N}-methyl-3-pyridin-4-yl-propanamide |
| 16756 | A1IM9 | 2 | C27 H37 N O6 S | InChI=1S/C27H37NO6S/c1-4- 5-6-12-25(30)28-27(32)24- 16-20(3)15-23-18-35-17-22 (33-23)11-8-10-21(29)14-1 9(2)9-7-13-26(31)34-24/h4 -7,9,12-13,15,22-24,27,32 H,8,10-11,14,16-18H2,1-3H 3,(H,28,30)/b5-4+,12-6-,1 3-7+,19-9-,20-15+/t22-,23 +,24-,27-/m0/s1; AYYLWQFSMNQBEY-JBPAPXCVSA-N |
CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CSC[C H](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C; CC=CC =CC(=O)NC(C1CC(=CC2CSCC(O2)CCCC(=O)CC(=C C=CC(=O)O1)C)C)O; C/C=C/C=C\C(=O)N[C@H]( [C@@H]1C/C(=C/[C@@H]2CSC[C@@H](O2)CCCC(= O)C/C(=C\C=C\C(=O)O1)/C)/C)O; C\C=C\C=C/ C(=O)N[C@@H](O)[C@@H]1C/C(=C/[C@@H]2CSC[ C@H](CCCC(=O)C\C(=C/C=C/C(=O)O1)C)O2)C |
(2Z,4E)-N-[(S)-[(1R,2E,5S,8E,10Z,17S)-3,11-dimethyl-7,13-bis(oxidanylidene)-6,21-dioxa-19-thiabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide |
| 16757 | A1IMA | 1 | C28 H36 Cl N7 O4 S2 | InChI=1S/C28H36ClN7O4S2/c 29-22-8-9-23(37)24-25(22) 41-28-33-42(39,40)20-16-2 1(26(32-17-20)34-14-10-31 -11-15-34)27(38)35(12-2-1 -3-13-36(24)28)19-6-4-18( 30)5-7-19/h8-9,16-19,31,3 7H,1-7,10-15,30H2/b33-28- /t18-,19+; HYXFXJLSWLESFO-PZPWEGNQSA-N |
c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4N5CC NCC5)S(=O)(=O)N=C3S2)C6CCC(CC6)N)Cl; c1c c(c2c(c1O)N\3CCCCCN(C(=O)c4cc(cnc4N5CCNC C5)S(=O)(=O)/N=C3\S2)C6CCC(CC6)N)Cl; N[C @H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O) c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c 36; N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O )(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)cc c(O)c36 |
(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one |
| 16758 | A1IMB | 1 | C24 H27 Cl N4 O6 S2 | InChI=1S/C24H27ClN4O6S2/c 25-18-6-8-20(32)21-22(18) 36-24-27-37(34,35)16-5-7- 19(31)17(11-16)23(33)29(1 2-15(30)9-10-28(21)24)14- 3-1-13(26)2-4-14/h5-8,11, 13-15,30-32H,1-4,9-10,12, 26H2/b27-24-/t13-,14+,15- /m0/s1; YCEAPUHFBQYHHG-OPSPZZSRSA-N |
N[CH]1CC[CH](CC1)N2C[CH](O)CCN3C(=N[S](= O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c3 5; c1cc(c2cc1S(=O)(=O)N=C3N(CC[C@@H](CN( C2=O)C4CCC(CC4)N)O)c5c(ccc(c5S3)Cl)O)O; c1cc(c2cc1S(=O)(=O)N=C3N(CCC(CN(C2=O)C4C CC(CC4)N)O)c5c(ccc(c5S3)Cl)O)O; N[C@H]1C C[C@H](CC1)N2C[C@@H](O)CCN3C(=N[S](=O)(= O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35 |
(3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one |
| 16759 | A1IMC | 1 | C13 H9 Cl N2 O3 S2 | InChI=1S/C13H9ClN2O3S2/c1 4-8-4-3-5-9-12(8)20-13(15 -9)16-21(18,19)11-7-2-1-6 -10(11)17/h1-7,17H,(H,15, 16); BTVNNFZBSDHJFC-UHFFFAOYSA-N |
Oc1ccccc1[S](=O)(=O)Nc2sc3c(Cl)cccc3n2; c1ccc(c(c1)O)S(=O)(=O)Nc2nc3cccc(c3s2)Cl |
N-(7-chloro-1,3-benzothiazol-2-yl)-2-hydroxy-benzenesulfonamide |
| 16760 | A1IMD | 1 | C16 H22 N4 O4 S | InChI=1S/C16H22N4O4S/c1-5 -16(21)18-14-8-13(24-11-1 2-9-17-20(4)10-12)6-7-15( 14)25(22,23)19(2)3/h6-10H ,5,11H2,1-4H3,(H,18,21); LQSCXKPWVDQSNE-UHFFFAOYSA-N |
CCC(=O)Nc1cc(ccc1S(=O)(=O)N(C)C)OCc2cnn( c2)C; CCC(=O)Nc1cc(OCc2cnn(C)c2)ccc1[S]( =O)(=O)N(C)C |
N-[2-(dimethylsulfamoyl)-5-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide |
| 16761 | A1IME CHEMBL5804682 |
1 | C12 H13 N3 O3 S | InChI=1S/C12H13N3O3S/c1-6 -2-3-14-8-4-9(19-10(6)8)1 1(16)15-5-7(13)12(17)18/h 2-4,7H,5,13H2,1H3,(H,15,1 6)(H,17,18)/t7-/m1/s1; QRAZNSMFVGTRFM-SSDOTTSWSA-N |
Cc1ccnc2cc(sc12)C(=O)NC[CH](N)C(O)=O; Cc 1ccnc2c1sc(c2)C(=O)NC[C@H](C(=O)O)N; Cc1 ccnc2cc(sc12)C(=O)NC[C@@H](N)C(O)=O; Cc1 ccnc2c1sc(c2)C(=O)NCC(C(=O)O)N |
(2~{R})-2-azanyl-3-[(7-methylthieno[3,2-b]pyridin-2-yl)carbonylamino]propanoic acid |
| 16762 | A1IMF | 1 | C10 H18 O21 V6 | InChI=1S/2C5H9O4.13O.6V/c 2*6-1-5(2-7,3-8)4-9;;;;;; ;;;;;;;;;;;;;/h2*6H,1-4H2 ;;;;;;;;;;;;;;;;;;;/q2*-3 ;;;;;;;;;;;;;-1;6*+2; IMCCQTIVVJKDJQ-UHFFFAOYSA-N |
C1C2(C[O-]3[V+2]456(=O)[O-]1[V+2]789(=O) [O-]414%10[V+2]33(=O)([O-]7C2)O[V+2]11(= O)(O5)[O-]2[V+2]4(=O)(O6)(O8)[O-]4[V+2]% 10(=O)(O9)(O3)[O-]1CC(C2)(C4)CO)CO; OCC1 2C[O-]3[V++]45(=O)O[V++]678(=O)O[V++]39% 10(=O)O[V++]%11%12%13(=O)O[V++]%14(=O)(O [V++]%15(=O)(O4)([O-]6CC(CO)(C[O-]7%11)C [O-]%12%15)[O-]89%13%14)([O-]5C1)[O-]%10 C2 |
hexavanadate (V6-OH) polyoxometalate |
| 16763 | A1IMI | 2 | C30 H35 N6 O2 | InChI=1S/C30H34N6O2/c1-20 -5-6-24(17-26(20)19-31)7- 10-29-32-27-18-25(30-21(2 )33-38-22(30)3)8-9-28(27) 36(29)16-13-34-11-14-35(1 5-12-34)23(4)37/h5-6,8-9, 17-18H,7,10-16H2,1-4H3/p+ 1; MBOHTEXMGONSHT-UHFFFAOYSA-O |
Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CC N(CC4)C(=O)C)c5c(noc5C)C; CC(=O)N1CC[NH+ ](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc 24)c5c(C)onc5C |
5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile |
| 16764 | A1IMJ | 2 | C17 H17 Br F2 N2 O5 | InChI=1S/C17H17BrF2N2O5/c 18-10-1-2-12-11(7-10)22(1 4(24)9-27-12)8-13(23)21-1 6(15(25)26)3-5-17(19,20)6 -4-16/h1-2,7H,3-6,8-9H2,( H,21,23)(H,25,26); YSUUSESRJZNQHW-UHFFFAOYSA-N |
c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC 3)(F)F)C(=O)O; OC(=O)C1(CCC(F)(F)CC1)NC( =O)CN2C(=O)COc3ccc(Br)cc23 |
1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid; 1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid |
| 16765 | A1IMK | 2 | C17 H20 N2 O4 S | InChI=1S/C17H20N2O4S/c20- 14(18-17(16(22)23)8-4-1-5 -9-17)10-19-12-6-2-3-7-13 (12)24-11-15(19)21/h2-3,6 -7H,1,4-5,8-11H2,(H,18,20 )(H,22,23); FCKIUCLVCBWWRY-UHFFFAOYSA-N |
c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C (=O)O; OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc 3ccccc23 |
1-[2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid; 1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid |
| 16766 | A1IML | 1 | C22 H22 N2 O4 S | InChI=1S/C22H22N2O4S/c25- 19(23-22(20(26)27)11-5-2- 6-12-22)14-24-17-13-16(15 -7-3-1-4-8-15)9-10-18(17) 29-21(24)28/h1,3-4,7-10,1 3H,2,5-6,11-12,14H2,(H,23 ,25)(H,26,27); KERHWCOXYCPJNO-UHFFFAOYSA-N |
OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc2 3)c4ccccc4; c1ccc(cc1)c2ccc3c(c2)N(C(=O) S3)CC(=O)NC4(CCCCC4)C(=O)O |
1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid; 1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxylic acid |
| 16767 | A1IMM | 1 | C17 H19 Cl N2 O4 S | InChI=1S/C17H19ClN2O4S/c1 8-11-4-5-13-12(8-11)20(15 (22)10-25-13)9-14(21)19-1 7(16(23)24)6-2-1-3-7-17/h 4-5,8H,1-3,6-7,9-10H2,(H, 19,21)(H,23,24); FFGKCXHDBIGKHA-UHFFFAOYSA-N |
c1cc2c(cc1Cl)N(C(=O)CS2)CC(=O)NC3(CCCCC3 )C(=O)O; OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)C Sc3ccc(Cl)cc23 |
1-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid; 1-[2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid |
| 16768 | A1IMN | 1 | C12 H11 N3 O2 | InChI=1S/C12H11N3O2/c16-1 1-4-6-15(12(17)14-11)9-2- 1-8-3-5-13-10(8)7-9/h1-3, 5,7,13H,4,6H2,(H,14,16,17 ); RYEZBXXJPZGMGF-UHFFFAOYSA-N |
c1cc(cc2c1cc[nH]2)N3CCC(=O)NC3=O; O=C1CC N(C(=O)N1)c2ccc3cc[nH]c3c2 |
1-(1H-indol-6-yl)-1,3-diazinane-2,4-dione; 1-(1H-indol-6-yl)dihydro-2,4(1H,3H)-pyrimidinedione |
| 16769 | A1IMO | 8 | C25 H34 Cl N5 O5 | InChI=1S/C25H34ClN5O5/c1- 24(2)13-18(14-25(3,4)31(2 4)35)36-22-27-20-19(30(22 )15-16-7-9-17(26)10-8-16) 21(33)29(11-6-12-32)23(34 )28(20)5/h7-10,18,32,35H, 6,11-15H2,1-5H3; GGFSSKYBGXFFBP-UHFFFAOYSA-N |
CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4) Cl)C(=O)N(C(=O)N3C)CCCO)C; CN1C(=O)N(CCC O)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N( O)C(C)(C)C4)nc12 |
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione |
| 16770 | A1IMP | 4 | C28 H32 Cl N5 O5 | InChI=1S/C28H32ClN5O5/c1- 27(2)20-12-11-19(15-21(20 )28(3,4)34(27)38)39-25-30 -23-22(33(25)16-17-7-9-18 (29)10-8-17)24(36)32(13-6 -14-35)26(37)31(23)5/h7-1 2,15,35,38H,6,13-14,16H2, 1-5H3; KVWONESNCHOGAF-UHFFFAOYSA-N |
CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c( Oc4ccc5c(c4)C(C)(C)N(O)C5(C)C)nc12; CC1( c2ccc(cc2C(N1O)(C)C)Oc3nc4c(n3Cc5ccc(cc5 )Cl)C(=O)N(C(=O)N4C)CCCO)C |
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(1,1,3,3-tetramethyl-2-oxidanyl-isoindol-5-yl)oxy-purine-2,6-dione |
| 16771 | A1IMS | 3 | C24 H25 Cl N4 O4 | InChI=1S/C24H25ClN4O4/c1- 31-23-16(25)5-2-6-18(23)2 9-22-20-17(8-10-27-24(20) 30)28-21(22)15-7-9-26-12- 19(15)33-13-14-4-3-11-32- 14/h2,5-7,9,12,14,28-29H, 3-4,8,10-11,13H2,1H3,(H,2 7,30)/t14-/m1/s1; FDWHIPNBDNBCNI-CQSZACIVSA-N |
COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4c cncc4OC[C@@H]5CCCO5; COc1c(cccc1Cl)Nc2c3 c([nH]c2c4ccncc4OC[C@@H]5CCCO5)CCNC3=O; COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5C CCO5)CCNC3=O; COc1c(Cl)cccc1Nc2c([nH]c3C CNC(=O)c23)c4ccncc4OC[CH]5CCCO5 |
3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| 16772 | A1IMT | 2 | C32 H37 Cl N6 O3 | InChI=1S/C32H37ClN6O3/c1- 32(14-7-19-39(32)26(40)10 -6-18-38(2)3)15-11-21-20- 34-16-12-22(21)28-29(27-2 4(36-28)13-17-35-31(27)41 )37-25-9-5-8-23(33)30(25) 42-4/h5-6,8-10,12,16,20,2 8-29,36-37H,7,13-14,17-19 H2,1-4H3,(H,35,41)/b10-6- /t28-,29+,32-/m1/s1; AHAWKVQPOXSIKS-OADSBJQRSA-N |
COc1c(Cl)cccc1N[CH]2[CH](NC3=C2C(=O)NCC3 )c4ccncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C; CC1(CCCN1C(=O)C=CCN(C)C)C#Cc2cnccc2C3C(C 4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl; C[C@@]1( CCCN1C(=O)/C=C/CN(C)C)C#Cc2cnccc2[C@@H]3 [C@H](C4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl; C Oc1c(Cl)cccc1N[C@@H]2[C@H](NC3=C2C(=O)NC C3)c4ccncc4C#C[C@@]5(C)CCCN5C(=O)\C=C/CN (C)C |
(2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one |
| 16773 | A1IMU | 1 | C27 H34 N6 O6 | InChI=1S/C27H34N6O6/c1-28 -25(37)22(34)20(15-17-11- 12-29-23(17)35)31-24(36)2 1(14-16-9-10-16)33-13-5-8 -19(26(33)38)32-27(39)30- 18-6-3-2-4-7-18/h2-8,13,1 6-17,20-22,34H,9-12,14-15 H2,1H3,(H,28,37)(H,29,35) (H,31,36)(H2,30,32,39)/t1 7-,20+,21?,22+/m1/s1; KZJFPIFYXVQIAO-UGYVGDFNSA-N |
CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[ CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O ; CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N 3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O; CNC(=O)[ C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H] (CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O; C NC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O )[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccc cc4)O |
(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide |
| 16774 | A1IMW | 0 | C9 H20 N2 O5 | InChI=1S/C9H20N2O5/c10-1- 3-14-5-7-16-8-6-15-4-2-11 -9(12)13/h11H,1-8,10H2,(H ,12,13); OAZZGQIDCIEELC-UHFFFAOYSA-N |
C(COCCOCCOCCNC(=O)O)N; NCCOCCOCCOCCNC(O) =O |
2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethylcarbamic acid |
| 16775 | A1IMX | 0 | C24 H26 N6 O4 | InChI=1S/C24H26N6O4/c25-1 4-16-4-1-5-18(12-16)33-10 -3-9-30-15-17(28-29-30)8- 11-34-22-13-21(24(31)32)2 7-23-19(22)6-2-7-20(23)26 /h1-2,4-7,12-13,15H,3,8-1 1,14,25-26H2,(H,31,32); GTWPGQQBIMBTAY-UHFFFAOYSA-N |
NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34) C(O)=O)nn2)c1; c1cc(cc(c1)OCCCn2cc(nn2)C COc3cc(nc4c3cccc4N)C(=O)O)CN |
4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid |
| 16776 | A1IMY | 2 | C26 H36 F5 N5 O4 | InChI=1S/C26H36F5N5O4/c1- 24(2)10-14(20(37)35-24)9- 15(12-32)33-21(38)19-17-7 -6-16(11-25(17,27)28)36(1 9)22(39)18(8-13-4-3-5-13) 34-23(40)26(29,30)31/h12- 19,32H,3-11H2,1-2H3,(H,33 ,38)(H,34,40)(H,35,37)/t1 4-,15-,16-,17-,18+,19-/m0 /s1; KLQWCIBSZOJHLB-VIUKOLAESA-N |
CC1(CC(C(=O)N1)CC(C=N)NC(=O)C2C3CCC(N2C( =O)C(CC4CCC4)NC(=O)C(F)(F)F)CC3(F)F)C; C C1(C[C@@H](C(=O)N1)C[C@@H](C=N)NC(=O)[C@ @H]2[C@@H]3CC[C@H](N2C(=O)[C@@H](CC4CCC4 )NC(=O)C(F)(F)F)CC3(F)F)C; CC1(C)C[CH](C [CH](NC(=O)[CH]2[CH]3CC[CH](CC3(F)F)N2C( =O)[CH](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O) N1; CC1(C)C[C@H](C[C@H](NC(=O)[C@@H]2[C@ @H]3CC[C@@H](CC3(F)F)N2C(=O)[C@@H](CC4CC C4)NC(=O)C(F)(F)F)C=N)C(=O)N1 |
(1S,3S,4S)-N-[(2S)-1-azanylidene-3-[(3S)-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2R)-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide |
| 16777 | A1IMZ | 2 | C19 H18 N2 O4 S | InChI=1S/C19H18N2O4S/c1-2 -12-5-8-15(20-10-12)16(22 )11-25-14-6-3-13(4-7-14)9 -17-18(23)21-19(24)26-17/ h3-8,10,17H,2,9,11H2,1H3, (H,21,23,24)/t17-/m1/s1; IRNJSRAGRIZIHD-QGZVFWFLSA-N |
CCc1ccc(nc1)C(=O)COc2ccc(C[CH]3SC(=O)NC3 =O)cc2; CCc1ccc(nc1)C(=O)COc2ccc(cc2)C[C @@H]3C(=O)NC(=O)S3; CCc1ccc(nc1)C(=O)COc 2ccc(cc2)CC3C(=O)NC(=O)S3; CCc1ccc(nc1)C (=O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2 |
Mitoglitazone (R-form); (5R)-5-[[4-[2-(5-ethylpyridin-2-yl)-2-oxidanylidene-ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione; Mitoglitazone |
| 16778 | A1IN0 | 2 | C26 H35 N O6 | InChI=1S/C26H35NO6/c1-30- 21-16-19-17-22(31-2)24(21 )32-14-8-9-15-33-26(29)20 -12-6-7-13-27(20)25(28)23 (19)18-10-4-3-5-11-18/h8- 9,16-18,20,23H,3-7,10-15H 2,1-2H3/b9-8+/t20-,23-/m0 /s1; DSNQSCQMELPHCS-WWQISKJESA-N |
COc1cc2cc(OC)c1OCC=CCOC(=O)[CH]3CCCCN3C( =O)[CH]2C4CCCCC4; COc1cc2cc(c1OCC=CCOC(= O)C3CCCCN3C(=O)C2C4CCCCC4)OC; COc1cc2cc( c1OC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2 C4CCCCC4)OC; COc1cc2cc(OC)c1OC\C=C\COC(= O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
(2~{S},9~{S},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-tetraene-3,10-dione |
| 16779 | A1IN1 | 2 | C29 H41 N O7 | InChI=1S/C29H41NO7/c1-33- 24-19-22-20-25(34-2)27(24 )36-18-10-16-35-15-8-9-17 -37-29(32)23-13-6-7-14-30 (23)28(31)26(22)21-11-4-3 -5-12-21/h8-9,19-21,23,26 H,3-7,10-18H2,1-2H3/b9-8+ /t23-,26-/m0/s1; FUTIXVBBDMLNAR-XMQNWNBQSA-N |
COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCC CN3C(=O)[C@H]2C4CCCCC4)OC; COc1cc2cc(OC) c1OCCCOCC=CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C 4CCCCC4; COc1cc2cc(c1OCCCOCC=CCOC(=O)C3C CCCN3C(=O)C2C4CCCCC4)OC; COc1cc2cc(OC)c1 OCCCOC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H ]2C4CCCCC4 |
(2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione |
| 16780 | A1IN2 | 2 | C28 H39 N O7 | InChI=1S/C28H39NO7/c1-32- 23-18-21-19-24(33-2)26(23 )35-15-9-8-14-34-16-17-36 -28(31)22-12-6-7-13-29(22 )27(30)25(21)20-10-4-3-5- 11-20/h8-9,18-20,22,25H,3 -7,10-17H2,1-2H3/b9-8+/t2 2-,25-/m0/s1; IJBSWRPOQSCZFA-WAVRRAJFSA-N |
COc1cc2cc(c1OC/C=C/COCCOC(=O)[C@@H]3CCCC N3C(=O)[C@H]2C4CCCCC4)OC; COc1cc2cc(OC)c 1OCC=CCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4C CCCC4; COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[ C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4; COc1cc2 cc(c1OCC=CCOCCOC(=O)C3CCCCN3C(=O)C2C4CCC CC4)OC |
(2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione |
| 16781 | A1IN3 | 4 | C28 H39 N O6 | InChI=1S/C28H39NO6/c1-32- 23-18-21-19-24(33-2)26(23 )34-16-10-3-4-11-17-35-28 (31)22-14-8-9-15-29(22)27 (30)25(21)20-12-6-5-7-13- 20/h3-4,18-20,22,25H,5-17 H2,1-2H3/b4-3+/t22-,25-/m 0/s1; APNQEGPDNHCTEN-FZMRSDKKSA-N |
COc1cc2cc(OC)c1OCCC=CCCOC(=O)[CH]3CCCCN3 C(=O)[CH]2C4CCCCC4; COc1cc2cc(c1OCCC=CCC OC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC; COc1cc 2cc(c1OCC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O) [C@H]2C4CCCCC4)OC; COc1cc2cc(OC)c1OCC\C= C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCC C4 |
(2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione |
| 16782 | A1IN4 | 2 | C27 H39 N O6 | InChI=1S/C27H39NO6/c1-31- 22-17-20-18-23(32-2)25(22 )33-15-9-4-10-16-34-27(30 )21-13-7-8-14-28(21)26(29 )24(20)19-11-5-3-6-12-19/ h17-19,21,24H,3-16H2,1-2H 3/t21-,24-/m0/s1; MMBHTRMJIYZADY-URXFXBBRSA-N |
COc1cc2cc(c1OCCCCCOC(=O)C3CCCCN3C(=O)C2C 4CCCCC4)OC; COc1cc2cc(c1OCCCCCOC(=O)[C@@ H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC; COc1cc2 cc(OC)c1OCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH] 2C4CCCCC4; COc1cc2cc(OC)c1OCCCCCOC(=O)[C @@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione |
| 16783 | A1IN5 | 2 | C27 H37 N O6 | InChI=1S/C27H37NO6/c1-31- 22-17-20-18-23(32-2)25(22 )33-15-9-4-10-16-34-27(30 )21-13-7-8-14-28(21)26(29 )24(20)19-11-5-3-6-12-19/ h4,9,17-19,21,24H,3,5-8,1 0-16H2,1-2H3/b9-4+/t21-,2 4-/m0/s1; LGIBIJZRDLLUMG-FLLOMAORSA-N |
COc1cc2cc(OC)c1OCC=CCCOC(=O)[CH]3CCCCN3C (=O)[CH]2C4CCCCC4; COc1cc2cc(c1OCC=CCCOC (=O)C3CCCCN3C(=O)C2C4CCCCC4)OC; COc1cc2c c(c1OC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@ H]2C4CCCCC4)OC; COc1cc2cc(OC)c1OC\C=C\CC OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
(2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione |
| 16784 | A1IN6 | 2 | C28 H41 N O6 | InChI=1S/C28H41NO6/c1-32- 23-18-21-19-24(33-2)26(23 )34-16-10-3-4-11-17-35-28 (31)22-14-8-9-15-29(22)27 (30)25(21)20-12-6-5-7-13- 20/h18-20,22,25H,3-17H2,1 -2H3/t22-,25-/m0/s1; CODJAOKWHBMEEU-DHLKQENFSA-N |
COc1cc2cc(c1OCCCCCCOC(=O)C3CCCCN3C(=O)C2 C4CCCCC4)OC; COc1cc2cc(c1OCCCCCCOC(=O)[C @@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC; COc1c c2cc(OC)c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O )[C@H]2C4CCCCC4; COc1cc2cc(OC)c1OCCCCCCO C(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
(2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione |
| 16785 | A1IN7 | 2 | C28 H41 N O8 | InChI=1S/C28H41NO8/c1-34- 23-16-19-17-24(35-2)26(23 )36-14-11-21(30)22(31)12- 15-37-28(33)20-10-6-7-13- 29(20)27(32)25(19)18-8-4- 3-5-9-18/h16-18,20-22,25, 30-31H,3-15H2,1-2H3/t20-, 21+,22-,25-/m0/s1; PCRSCUZYOGSBIB-MTQWNXOMSA-N |
COc1cc2cc(c1OCC[C@H]([C@H](CCOC(=O)[C@@H ]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC; COc1 cc2cc(OC)c1OCC[CH](O)[CH](O)CCOC(=O)[CH] 3CCCCN3C(=O)[CH]2C4CCCCC4; COc1cc2cc(OC) c1OCC[C@@H](O)[C@@H](O)CCOC(=O)[C@@H]3CC CCN3C(=O)[C@H]2C4CCCCC4; COc1cc2cc(c1OCC C(C(CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)O)O) OC |
(2~{S},9~{S},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione |
| 16786 | A1IN8 | 2 | C27 H39 N O8 | InChI=1S/C27H39NO8/c1-33- 22-14-18-15-23(34-2)25(22 )36-16-21(30)20(29)11-13- 35-27(32)19-10-6-7-12-28( 19)26(31)24(18)17-8-4-3-5 -9-17/h14-15,17,19-21,24, 29-30H,3-13,16H2,1-2H3/t1 9-,20-,21-,24-/m0/s1; VGRWNHKZMUCYKZ-CIEVZJJWSA-N |
COc1cc2cc(OC)c1OC[C@H](O)[C@@H](O)CCOC(= O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4; COc1 cc2cc(c1OCC(C(CCOC(=O)C3CCCCN3C(=O)C2C4C CCCC4)O)O)OC; COc1cc2cc(c1OC[C@@H]([C@H] (CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC 4)O)O)OC; COc1cc2cc(OC)c1OC[CH](O)[CH](O )CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
(2~{S},9~{S},14~{S},15~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione |
| 16787 | A1IN9 | 2 | C31 H45 N O7 | InChI=1S/C31H45NO7/c1-22- 12-8-10-17-37-18-11-19-38 -27-21-24(20-26(35-2)29(2 7)36-3)28(23-13-5-4-6-14- 23)30(33)32-16-9-7-15-25( 32)31(34)39-22/h8,10,20-2 3,25,28H,4-7,9,11-19H2,1- 3H3/b10-8+/t22-,25+,28+/m 1/s1; DJTFXBXJBYJSQO-YSNFPQGISA-N |
CC1CC=CCOCCCOc2cc(cc(c2OC)OC)C(C(=O)N3CC CCC3C(=O)O1)C4CCCCC4; COc1cc2cc(OCCCOC/C =C/C[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@ H]2C4CCCCC4)c1OC; COc1cc2cc(OCCCOCC=CC[C H](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 )c1OC; C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC) OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCC CC4 |
(2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione |
| 16788 | A1INA | 4 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-4(5( 2)8)7-6(3)9/h4-5,8H,1-3H3 ,(H,7,9)/t4-,5-/m0/s1; ZCGNIFXXTKDQRT-WHFBIAKZSA-N |
C[C@@H]([C@H](C)O)NC(=O)C; C[C@H](O)[C@H ](C)NC(C)=O; C[CH](O)[CH](C)NC(C)=O; CC( C(C)O)NC(=O)C |
~{N}-[(2~{S},3~{S})-3-oxidanylbutan-2-yl]ethanamide |
| 16789 | A1INB | 10 | C30 H60 N O8 P | InChI=1S/C30H60NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-30(33)39-28(27-38-40(34 ,35)37-25-24-31)26-36-29( 32)22-20-18-16-14-12-10-8 -6-4-2/h28H,3-27,31H2,1-2 H3,(H,34,35)/t28-/m1/s1; PGDKJXWZRREZOX-MUUNZHRXSA-N |
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC CC)COP(=O)(O)OCCN; CCCCCCCCCCCCC(=O)O[CH ](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN; C CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC C)CO[P](O)(=O)OCCN; CCCCCCCCCCCCC(=O)OC( COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN |
[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl]-tridecnoate |
| 16790 | A1INC | 10 | C32 H62 N O8 P | InChI=1S/C32H62NO8P/c1-3- 5-7-9-11-12-13-14-15-16-1 7-18-19-21-23-25-32(35)41 -30(29-40-42(36,37)39-27- 26-33)28-38-31(34)24-22-2 0-10-8-6-4-2/h14-15,30H,3 -13,16-29,33H2,1-2H3,(H,3 6,37)/b15-14+/t30-/m1/s1; XVECMFHEJYRVGN-AJJDXVGUSA-N |
CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC CCCC)CO[P](O)(=O)OCCN; CCCCCCCC/C=C/CCCC CCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)( =O)OCCN; CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H] (COC(=O)CCCCCCCC)COP(=O)(O)OCCN; CCCCCCC CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(= O)(O)OCCN |
[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate |
| 16791 | A1IND | 2 | C27 H35 N O7 | InChI=1S/C27H35NO7/c1-4-5 -6-12-25(30)28-27(32)24-1 6-20(3)15-23-18-33-17-22( 34-23)11-8-10-21(29)14-19 (2)9-7-13-26(31)35-24/h4- 10,12-13,15,22-24,27,32H, 11,14,16-18H2,1-3H3,(H,28 ,30)/b5-4+,10-8+,12-6-,13 -7+,19-9-,20-15+/t22-,23+ ,24-,27-/m0/s1; NOKRNQYEWWLQEJ-KHFBQCEVSA-N |
CC=CC=CC(=O)NC(C1CC(=CC2COCC(O2)CC=CC(=O )CC(=CC=CC(=O)O1)C)C)O; C\C=C\C=C/C(=O)N [C@@H](O)[C@@H]1CC(=C/[C@@H]2COC[C@H](C\ C=C\C(=O)C\C(=C/C=C/C(=O)O1)C)O2)/C; CC= CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2COC[CH]( CC=CC(=O)CC(=CC=CC(=O)O1)C)O2)C; C/C=C/C =C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2COC[ C@@H](O2)CC=CC(=O)C/C(=C\C=C\C(=O)O1)/C) /C)O |
(2Z,4E)-N-((S)-((1R,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-7,13-dioxo-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)(hydroxy)methyl)hexa-2,4-dienamide; (2~{Z},4~{E})-~{N}-[(~{S})-[(1~{R},2~{E},5~{S},8~{E},10~{Z},17~{S})-3,11-dimethyl-7,13-bis(oxidanylidene)-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide |
| 16792 | A1INE CHEMBL504823 |
4 | C5 H13 N4 O5 P S | InChI=1S/C5H13N4O5PS/c6-4 -2-1-3-9(5(4)10)15(7,11)8 -16(12,13)14/h4H,1-3,6H2, (H3,7,8,11)(H,12,13,14)/t 4-,15-/m0/s1; AYVBXTCIPLYEBG-NMAPHRJESA-N |
C1C[C@@H](C(=O)N(C1)P(=O)(N)NS(=O)(=O)O) N; C1CC(C(=O)N(C1)P(=O)(N)NS(=O)(=O)O)N; N[CH]1CCCN(C1=O)[P](N)(=O)N[S](O)(=O)=O ; N[C@H]1CCCN(C1=O)[P@@](N)(=O)N[S](O)(= O)=O |
Sulphostin; [azanyl-[(3~{S})-3-azanyl-2-oxidanylidene-piperidin-1-yl]phosphoryl]sulfamic acid |
| 16793 | A1INF | 6 | H4 N2 O4 P S | InChI=1S/H3N2O4PS/c1-7(3) 2-8(4,5)6/h(H3-,1,2,3,4,5 ,6)/p+1; UGZLMCWNUKYQNY-UHFFFAOYSA-O |
N[P+](=O)N[S](O)(=O)=O; N[P+](=O)NS(=O)( =O)O |
azanyl-oxidanylidene-(sulfoamino)phosphanium |
| 16794 | A1ING | 4 | C2 H7 O3 P | InChI=1S/C2H7O3P/c1-4-6(3 )5-2/h3H,1-2H3; DLQDGVZAEYZNTG-UHFFFAOYSA-N |
COP(O)OC | dimethyl hydrogen phosphite |
| 16795 | A1INH | 4 | C15 H25 O2 P S | InChI=1S/C15H25O2PS/c1-3- 5-6-7-14-8-10-15(11-9-14) 19-13-12-18(16)17-4-2/h8- 11,16H,3-7,12-13H2,1-2H3/ t18-/m1/s1; FXKUIYATLFLECN-GOSISDBHSA-N |
CCCCCc1ccc(cc1)SCC[P@](O)OCC; CCCCCc1ccc (SCC[P@](O)OCC)cc1; CCCCCc1ccc(cc1)SCCP( O)OCC; CCCCCc1ccc(SCC[P](O)OCC)cc1 |
ethoxy-[2-(4-pentylphenyl)sulfanylethyl]phosphinous acid |
| 16796 | A1INI | 1 | C18 H31 N7 O3 S | InChI=1S/C18H31N7O3S/c1-1 1(2)14(9-26)21-18-22-16(1 5-17(23-18)25(10-19-15)12 (3)4)20-13-6-7-24(8-13)29 (5,27)28/h10-14,26H,6-9H2 ,1-5H3,(H2,20,21,22,23)/t 13-,14-/m0/s1; YDBYHBVECBWXQD-KBPBESRZSA-N |
CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N [C@H]3CCN(C3)S(=O)(=O)C; CC(C)[CH](CO)Nc 1nc(N[CH]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C) C)c3n1; CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(C 2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1; CC(C)C( CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC3CCN(C3)S( =O)(=O)C |
(2R)-2-[(9-isopropyl-6-{[(3S)-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-9H-purin-2-yl)amino]-3-methyl-1-butanol; (2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| 16797 | A1INJ | 3 | C28 H19 N3 O6 | InChI=1S/C28H19N3O6/c29-2 4-19(28(36)37)13-21(22-23 (24)26(33)17-9-5-4-8-16(1 7)25(22)32)31-15-10-11-20 (18(12-15)27(34)35)30-14- 6-2-1-3-7-14/h1-13,30-31H ,29H2,(H,34,35)(H,36,37); ZHWHOYJCXUJFDK-UHFFFAOYSA-N |
c1ccc(cc1)Nc2ccc(cc2C(=O)O)Nc3cc(c(c4c3C (=O)c5ccccc5C4=O)N)C(=O)O; Nc1c(cc(Nc2cc c(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C (=O)c14)C(O)=O |
1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid |
| 16798 | A1INK | 2 | C30 H42 N4 O6 | InChI=1S/C30H42N4O6/c1-37 -25-18-22-19-26(28(25)38- 2)39-17-9-14-33-20-23(31- 32-33)12-8-16-40-30(36)24 -13-6-7-15-34(24)29(35)27 (22)21-10-4-3-5-11-21/h18 -21,24,27H,3-17H2,1-2H3/t 24-,27-/m0/s1; KBEFRQWYVBCTFI-IGKIAQTJSA-N |
COc1cc2cc(OCCCn3cc(CCCOC(=O)[CH]4CCCCN4C (=O)[CH]2C5CCCCC5)nn3)c1OC; COc1cc2cc(c1 OC)OCCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2 C5CCCCC5; COc1cc2cc(c1OC)OCCCn3cc(nn3)CC COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5; COc1cc2cc(OCCCn3cc(CCCOC(=O)[C@@H]4CCCC N4C(=O)[C@H]2C5CCCCC5)nn3)c1OC |
2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione |
| 16799 | A1INL | 2 | C29 H40 N4 O6 | InChI=1S/C29H40N4O6/c1-36 -24-17-21-18-25(27(24)37- 2)38-16-14-32-19-22(30-31 -32)11-8-15-39-29(35)23-1 2-6-7-13-33(23)28(34)26(2 1)20-9-4-3-5-10-20/h17-20 ,23,26H,3-16H2,1-2H3/t23- ,26-/m0/s1; FTHNNQPRXNQXHW-OZXSUGGESA-N |
COc1cc2cc(OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4 C(=O)[C@H]2C5CCCCC5)nn3)c1OC; COc1cc2cc( c1OC)OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C (=O)[C@H]2C5CCCCC5; COc1cc2cc(OCCn3cc(CC COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3 )c1OC; COc1cc2cc(c1OC)OCCn3cc(nn3)CCCOC( =O)C4CCCCN4C(=O)C2C5CCCCC5 |
2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione |
| 16800 | A1INM | 2 | C29 H40 N4 O6 | InChI=1S/C29H40N4O6/c1-36 -24-17-21-18-25(37-2)27(2 4)38-16-14-32-19-22(30-31 -32)11-8-15-39-29(35)23-1 2-6-7-13-33(23)28(34)26(2 1)20-9-4-3-5-10-20/h17-20 ,23,26H,3-16H2,1-2H3/t23- ,26-/m0/s1; BBGGAOVMTSBXIS-OZXSUGGESA-N |
COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)C4CCCCN 4C(=O)C2C5CCCCC5)OC; COc1cc2cc(c1OCCn3cc (nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5 CCCCC5)OC; COc1cc2cc(OC)c1OCCn3cc(CCCOC( =O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3; COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[CH]4CC CCN4C(=O)[CH]2C5CCCCC5)nn3 |
3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione |