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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 15201 | A1D5E | 0 | C8 H15 N3 O4 | InChI=1S/C8H15N3O4/c9-1-2 -10-8(14)15-5-3-6(7(12)13 )11-4-5/h5-6,11H,1-4,9H2, (H,10,14)(H,12,13)/t5-,6+ /m1/s1; JPXWXGCURGFPEP-RITPCOANSA-N |
NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O; NCCNC(= O)O[C@H]1CN[C@@H](C1)C(O)=O; C1C(CNC1C(= O)O)OC(=O)NCCN; C1[C@H](CN[C@@H]1C(=O)O) OC(=O)NCCN |
(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid; 4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)- |
| 15202 | A1D5F | 1 | C18 H22 N2 O3 | InChI=1S/C18H22N2O3/c19-1 6-7-3-14(4-8-16)13-15-5-9 -17(10-6-15)20-18(22)23-1 2-2-1-11-21/h3-10,21H,1-2 ,11-13,19H2,(H,20,22); UWOCPQGJYMGPEI-UHFFFAOYSA-N |
c1cc(ccc1Cc2ccc(cc2)NC(=O)OCCCCO)N; Nc1c cc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1 |
4-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]carbamate |
| 15203 | A1D5H | 5 | C11 H16 N2 O3 | InChI=1S/C11H16N2O3/c12-9 -3-5-10(6-4-9)13-11(15)16 -8-2-1-7-14/h3-6,14H,1-2, 7-8,12H2,(H,13,15); UEFKPOWGEZOFJI-UHFFFAOYSA-N |
c1cc(ccc1N)NC(=O)OCCCCO; Nc1ccc(NC(=O)OC CCCO)cc1 |
4-oxidanylbutyl ~{N}-(4-aminophenyl)carbamate |
| 15204 | A1D5I CHEMBL2103873 DB08932 |
1 | C19 H20 Br2 N6 O4 S | InChI=1S/C19H20Br2N6O4S/c 1-2-7-26-32(28,29)27-17-1 6(13-3-5-14(20)6-4-13)18( 25-12-24-17)30-8-9-31-19- 22-10-15(21)11-23-19/h3-6 ,10-12,26H,2,7-9H2,1H3,(H ,24,25,27); JGCMEBMXRHSZKX-UHFFFAOYSA-N |
CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)B r)c3ccc(cc3)Br; CCCN[S](=O)(=O)Nc1ncnc(O CCOc2ncc(Br)cn2)c1c3ccc(Br)cc3 |
Macitentan |
| 15205 | A1D5J CHEMBL1111 DB06403 |
1 | C22 H22 N2 O4 | InChI=1S/C22H22N2O4/c1-15 -14-16(2)24-21(23-15)28-1 9(20(25)26)22(27-3,17-10- 6-4-7-11-17)18-12-8-5-9-1 3-18/h4-14,19H,1-3H3,(H,2 5,26)/t19-/m1/s1; OUJTZYPIHDYQMC-LJQANCHMSA-N |
COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2cccc c2)c3ccccc3; Cc1cc(nc(n1)O[C@H](C(=O)O)C (c2ccccc2)(c3ccccc3)OC)C; COC([CH](Oc1nc (C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3; Cc 1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3 )OC)C |
Ambrisentan |
| 15206 | A1D5K CHEMBL5647056 |
1 | C16 H11 Cl N2 O3 | InChI=1S/C16H11ClN2O3/c17 -11-3-1-2-9(6-11)7-14-18- 13-8-10(16(21)22)4-5-12(1 3)15(20)19-14/h1-6,8H,7H2 ,(H,21,22)(H,18,19,20); ZKCXRRXBYVUYSJ-UHFFFAOYSA-N |
OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3 ; c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C( =O)O |
2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid |
| 15207 | A1D5L CHEMBL1628688 DB06629 |
1 | C19 H16 N6 O4 S | InChI=1S/C19H16N6O4S/c1-1 2-10-21-17(19(23-12)28-2) 25-30(26,27)15-4-3-9-20-1 6(15)13-5-7-14(8-6-13)18- 24-22-11-29-18/h3-11H,1-2 H3,(H,21,25); FJHHZXWJVIEFGJ-UHFFFAOYSA-N |
COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(c c3)c4ocnn4; Cc1cnc(c(n1)OC)NS(=O)(=O)c2c ccnc2c3ccc(cc3)c4nnco4 |
Zibotentan |
| 15208 | A1D5M | 2 | C19 H16 F2 O4 | InChI=1S/C19H16F2O4/c20-1 9(21)25-15-6-4-13(8-18(15 )23-10-11-1-2-11)16-7-12- 3-5-14(22)9-17(12)24-16/h 3-9,11,19,22H,1-2,10H2; ZEGKNTXODOVPOI-UHFFFAOYSA-N |
Oc1ccc2cc(oc2c1)c3ccc(OC(F)F)c(OCC4CC4)c 3; c1cc(cc2c1cc(o2)c3ccc(c(c3)OCC4CC4)OC (F)F)O |
2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-1-benzofuran-6-ol |
| 15209 | A1D5N CHEMBL4597963 |
3 | C25 H33 N3 O3 S | InChI=1S/C25H33N3O3S/c1-5 -19(6-2)28-22-10-9-17(25( 31)26-18(12-16(3)4)14-24( 29)30)13-21(22)27-23(28)1 5-20-8-7-11-32-20/h7-11,1 3,16,18-19H,5-6,12,14-15H 2,1-4H3,(H,26,31)(H,29,30 )/t18-/m0/s1; VCQKKZXFASLXAH-SFHVURJKSA-N |
CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC (C)C)CC(=O)O; CCC(CC)n1c2ccc(cc2nc1Cc3cc cs3)C(=O)N[C@@H](CC(C)C)CC(=O)O; CCC(CC) n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C )C)CC(O)=O; CCC(CC)n1c(Cc2sccc2)nc3cc(cc c13)C(=O)N[C@@H](CC(C)C)CC(O)=O |
(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid; CMF019 |
| 15210 | A1D5P | 0 | C9 H11 N O4 | InChI=1S/C9H11NO4/c10-7(9 (13)14)8(12)5-1-3-6(11)4- 2-5/h1-4,7-8,11-12H,10H2, (H,13,14)/t7-,8+/m1/s1; RKCRKDKQUDBXAU-SFYZADRCSA-N |
c1cc(ccc1[C@@H]([C@H](C(=O)O)N)O)O; N[C@ H]([C@@H](O)c1ccc(O)cc1)C(O)=O; c1cc(ccc 1C(C(C(=O)O)N)O)O; N[CH]([CH](O)c1ccc(O) cc1)C(O)=O |
(2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid; (betaS)-beta-hydroxy-D-tyrosine |
| 15211 | A1D5Q | 3 | C43 H81 O13 P | InChI=1S/C43H81O13P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-37(45)55 -35(34-54-57(51,52)56-43- 41(49)39(47)38(46)40(48)4 2(43)50)33-53-36(44)31-29 -27-25-23-21-19-16-14-12- 10-8-6-4-2/h17-18,35,38-4 3,46-50H,3-16,19-34H2,1-2 H3,(H,51,52)/b18-17-/t35- ,38-,39-,40-,41+,42+,43+/ m1/s1; PDLAMJKMOKWLAJ-NVPRYMSESA-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 C(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCC CCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H] (O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC (=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCC CC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O )O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCC CCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O )[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCC CCC=CCCCCCCCC |
[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate |
| 15212 | A1D5S CHEMBL281594 DB03701 |
3 | C28 H32 F2 N2 O | InChI=1S/C28H32F2N2O/c29- 26-12-8-24(9-13-26)28(25- 10-14-27(30)15-11-25)33-2 2-21-32-19-17-31(18-20-32 )16-4-7-23-5-2-1-3-6-23/h 1-3,5-6,8-15,28H,4,7,16-2 2H2; NAUWTFJOPJWYOT-UHFFFAOYSA-N |
c1ccc(cc1)CCCN2CCN(CC2)CCOC(c3ccc(cc3)F) c4ccc(cc4)F; Fc1ccc(cc1)C(OCCN2CCN(CCCc3 ccccc3)CC2)c4ccc(F)cc4 |
Vanoxerine |
| 15213 | A1D5U CHEMBL827 DB06701 |
1 | C14 H19 N O2 | InChI=1S/C14H19NO2/c1-17- 14(16)13(11-7-3-2-4-8-11) 12-9-5-6-10-15-12/h2-4,7- 8,12-13,15H,5-6,9-10H2,1H 3/t12-,13-/m1/s1; DUGOZIWVEXMGBE-CHWSQXEVSA-N |
COC(=O)[CH]([CH]1CCCCN1)c2ccccc2; COC(=O )[C@@H]([C@H]1CCCCN1)c2ccccc2; COC(=O)[C @H](c1ccccc1)[C@H]2CCCCN2; COC(=O)C(c1cc ccc1)C2CCCCN2 |
Dexmethylphenidate |
| 15214 | A1D5V CHEMBL5282242 |
2 | C34 H59 N O15 | InChI=1S/C34H59NO15/c1-5- 6-9-20(3)32(50-31(44)17-2 3(34(47)48)15-29(41)42)27 (49-30(43)16-22(33(45)46) 14-28(39)40)13-19(2)12-24 (36)10-7-8-11-25(37)18-26 (38)21(4)35/h19-27,32,36- 38H,5-18,35H2,1-4H3,(H,39 ,40)(H,41,42)(H,45,46)(H, 47,48)/t19-,20+,21-,22+,2 3+,24+,25+,26-,27-,32+/m0 /s1; UVBUBMSSQKOIBE-DSLOAKGESA-N |
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@ H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC( =O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H]( CC(=O)O)C(=O)O; CCCC[C@@H](C)[C@@H](OC(= O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C )C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C) N)OC(=O)C[C@@H](CC(O)=O)C(O)=O; CCCC[CH] (C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH]( C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH]( C)N)OC(=O)C[CH](CC(O)=O)C(O)=O; CCCCC(C) C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)C C(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid; Fumonisin b1; Macrofusine |
| 15215 | A1D5X | 1 | C25 H27 N7 O4 | InChI=1S/C25H27N7O4/c1-25 (2,3)36-24(35)32-10-8-31( 9-11-32)20-7-6-18-19(30-2 0)15-28-21(22(18)33)23(34 )29-14-16-4-5-17(12-26)27 -13-16/h4-7,13,15,33H,8-1 1,14H2,1-3H3,(H,29,34); VXVKDBNSYJRFIQ-UHFFFAOYSA-N |
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3c(n2)cnc(c 3O)C(=O)NCc4ccc(nc4)C#N; CC(C)(C)OC(=O)N 1CCN(CC1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc (nc4)C#N |
~{tert}-butyl 4-[6-[(6-cyanopyridin-3-yl)methylcarbamoyl]-5-oxidanyl-1,7-naphthyridin-2-yl]piperazine-1-carboxylate |
| 15216 | A1D5Y | 1 | C19 H24 N2 O S | InChI=1S/C19H24N2OS/c1-14 (22)15-9-10-19-17(13-15)2 1(12-6-11-20(2)3)16-7-4-5 -8-18(16)23-19/h4-5,7-10, 13-14,22H,6,11-12H2,1-3H3 /t14-/m0/s1; ZIJWCRNUEBJMSQ-AWEZNQCLSA-N |
C[C@@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C )O; C[C@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c 2c1; C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c 2c1; CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C )O |
(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol |
| 15217 | A1D5Z | 1 | C19 H24 N2 O S | InChI=1S/C19H24N2OS/c1-14 (22)15-9-10-19-17(13-15)2 1(12-6-11-20(2)3)16-7-4-5 -8-18(16)23-19/h4-5,7-10, 13-14,22H,6,11-12H2,1-3H3 /t14-/m1/s1; ZIJWCRNUEBJMSQ-CQSZACIVSA-N |
C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1; C[C@@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 ; CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O; C[C@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C )O |
(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol |
| 15218 | A1D60 | 1 | C23 H29 F2 N5 O5 S | InChI=1S/C23H29F2N5O5S/c1 -2-36(33,34)30-9-5-15(6-1 0-30)27-23(32)21-18(13-26 -29-21)28-22(31)19-17(24) 4-3-16(20(19)25)14-7-11-3 5-12-8-14/h3-4,13-15H,2,5 -12H2,1H3,(H,26,29)(H,27, 32)(H,28,31); QAODBGDDFAAGSN-UHFFFAOYSA-N |
CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(cn[nH]2)N C(=O)c3c(ccc(c3F)C4CCOCC4)F; CC[S](=O)(= O)N1CCC(CC1)NC(=O)c2[nH]ncc2NC(=O)c3c(F) ccc(C4CCOCC4)c3F |
4-[[2,6-bis(fluoranyl)-3-(oxan-4-yl)phenyl]carbonylamino]-~{N}-(1-ethylsulfonylpiperidin-4-yl)-1~{H}-pyrazole-5-carboxamide |
| 15219 | A1D61 | 1 | C26 H27 N O6 | InChI=1S/C26H27NO6/c1-31- 20-9-11-24(32-2)21(16-20) 22(14-18-6-10-23(29)25(15 -18)33-3)26(30)27-13-12-1 7-4-7-19(28)8-5-17/h4-11, 14-16,28-29H,12-13H2,1-3H 3,(H,27,30)/b22-14+; ZZTHOXZXWINLQI-HYARGMPZSA-N |
COc1ccc(OC)c(c1)\C(=C/c2ccc(O)c(OC)c2)C( =O)NCCc3ccc(O)cc3; COc1ccc(OC)c(c1)C(=Cc 2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3; COc1 ccc(c(c1)C(=Cc2ccc(c(c2)OC)O)C(=O)NCCc3c cc(cc3)O)OC; COc1ccc(c(c1)/C(=C\c2ccc(c( c2)OC)O)/C(=O)NCCc3ccc(cc3)O)OC |
(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide |
| 15220 | A1D62 CHEMBL5270408 |
2 | C20 H16 Cl2 N2 O5 | InChI=1S/C20H16Cl2N2O5/c1 -27-18-12(21)4-10(5-13(18 )22)17-11-8-16-15(28-2-3- 29-16)7-9(11)6-14-19(25)2 3-20(26)24(14)17/h4-5,7-8 ,14,17H,2-3,6H2,1H3,(H,23 ,25,26)/t14-,17+/m0/s1; GANPPQNYXDZLNS-WMLDXEAASA-N |
COc1c(Cl)cc(cc1Cl)[CH]2N3[CH](Cc4cc5OCCO c5cc24)C(=O)NC3=O; COc1c(Cl)cc(cc1Cl)[C@ H]2N3[C@@H](Cc4cc5OCCOc5cc24)C(=O)NC3=O; COc1c(cc(cc1Cl)[C@@H]2c3cc4c(cc3C[C@@H] 5N2C(=O)NC5=O)OCCO4)Cl; COc1c(cc(cc1Cl)C 2c3cc4c(cc3CC5N2C(=O)NC5=O)OCCO4)Cl |
(11R,16S)-11-(3,5-dichloro-4-methoxyphenyl)-4,7-dioxa-12,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-13,15-dione; Tubulin polymerization-IN-41 |
| 15221 | A1D63 CHEMBL329650 |
1 | C31 H34 N6 O4 | InChI=1S/C31H34N6O4/c1-30 (19-22-20-33-26-10-4-3-9- 25(22)26,36-29(39)35-23-1 2-14-24(15-13-23)37(40)41 )28(38)34-21-31(16-6-2-7- 17-31)27-11-5-8-18-32-27/ h3-5,8-15,18,20,33H,2,6-7 ,16-17,19,21H2,1H3,(H,34, 38)(H2,35,36,39)/t30-/m0/ s1; AFDXUTWMFMAQJO-PMERELPUSA-N |
C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC 3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-] ; C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc (cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccc cn5; CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCC CC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O -]; C[C](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc (cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccc cn5 |
(2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide; PD 168368 |
| 15222 | A1D64 | 0 | C9 H12 N2 O2 S | InChI=1S/C9H12N2O2S/c10-6 -1-3-7(4-2-6)14-5-8(11)9( 12)13/h1-4,8H,5,10-11H2,( H,12,13)/t8-/m0/s1; MKNUDZLYGPHPRY-QMMMGPOBSA-N |
N[C@@H](CSc1ccc(N)cc1)C(O)=O; c1cc(ccc1N )SCC(C(=O)O)N; c1cc(ccc1N)SC[C@@H](C(=O) O)N; N[CH](CSc1ccc(N)cc1)C(O)=O |
(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid; S-(4-aminophenyl)cysteine |
| 15223 | A1D65 CHEMBL64130 DB12155 |
2 | C14 H8 O4 | InChI=1S/C14H8O4/c1-7(15) 11-6-10-12(16)8-4-2-3-5-9 (8)13(17)14(10)18-11/h2-6 H,1H3; DPHUWDIXHNQOSY-UHFFFAOYSA-N |
CC(=O)c1cc2c(o1)C(=O)c3ccccc3C2=O; CC(=O )c1oc2C(=O)c3ccccc3C(=O)c2c1 |
Napabucasin |
| 15224 | A1D66 | 1 | C22 H21 Cl2 N5 O2 S | InChI=1S/C22H21Cl2N5O2S/c 1-28-19-18(20(30)27-21(28 )31)29(12-14-9-16(24)11-1 7(25)10-14)22(26-19)32-8- 2-3-13-4-6-15(23)7-5-13/h 4-7,9-11H,2-3,8,12,25H2,1 H3,(H,27,30,31); UPWWHYPFNBVCKJ-UHFFFAOYSA-N |
CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc( c4)Cl)N)C(=O)NC1=O; CN1C(=O)NC(=O)c2n(Cc 3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12 |
7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-purine-2,6-dione |
| 15225 | A1D67 CHEMBL293762 |
1 | C6 H11 N3 S | InChI=1S/C6H11N3S/c1-4-5( 2-3-7)10-6(8)9-4/h2-3,7H2 ,1H3,(H2,8,9); LHVRFUVVRXGZPV-UHFFFAOYSA-N |
Cc1c(sc(n1)N)CCN; Cc1nc(N)sc1CCN | 5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine; Amthamine |
| 15226 | A1D68 CHEMBL5613654 |
3 | C14 H12 Cl N3 O S | InChI=1S/C14H12ClN3OS/c1- 18(9-3-5-10(19-2)6-4-9)12 -11-7-8-20-13(11)17-14(15 )16-12/h3-8H,1-2H3; MKRYUWBRVWYRBJ-UHFFFAOYSA-N |
COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23; CN(c1 ccc(cc1)OC)c2c3ccsc3nc(n2)Cl |
2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine |
| 15227 | A1D69 CHEMBL5612409 |
2 | C14 H12 Cl N3 O S | InChI=1S/C14H12ClN3OS/c1- 18(9-3-5-10(19-2)6-4-9)13 -12-11(7-8-20-12)16-14(15 )17-13/h3-8H,1-2H3; HORXFYJUOOLKSX-UHFFFAOYSA-N |
CN(c1ccc(cc1)OC)c2c3c(ccs3)nc(n2)Cl; COc 1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23 |
2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine |
| 15228 | A1D6B CHEMBL3426789 |
1 | C31 H34 O4 | InChI=1S/C31H34O4/c1-19-8 -6-7-9-21(19)18-34-22-12- 10-20(11-13-22)27-28-23(3 2)14-30(2,3)16-25(28)35-2 6-17-31(4,5)15-24(33)29(2 6)27/h6-13,27H,14-18H2,1- 5H3; UEKIYVKPQNKSDI-UHFFFAOYSA-N |
Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(C)(C)CC4= O)OC5=C3C(=O)CC(C)(C)C5; Cc1ccccc1COc2cc c(cc2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC (C5)(C)C |
3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione; BMS986187 |
| 15229 | A1D6C | 2 | C27 H27 Cl O4 | InChI=1S/C27H27ClO4/c1-26 (2)11-17(29)23-21(13-26)3 2-22-14-27(3,4)12-18(30)2 4(22)25(23)20-9-8-19(31-2 0)15-6-5-7-16(28)10-15/h5 -10,25H,11-14H2,1-4H3; ZEPFMYCUUQVNAO-UHFFFAOYSA-N |
CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4oc(cc4)c5c ccc(Cl)c5)C(=O)CC(C)(C)C3; CC1(CC2=C(C(C 3=C(O2)CC(CC3=O)(C)C)c4ccc(o4)c5cccc(c5) Cl)C(=O)C1)C |
9-[5-(3-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione |
| 15230 | A1D6D | 2 | C17 H12 Cl F N4 O2 | InChI=1S/C17H12ClFN4O2/c1 -25-10-3-5-14-13(7-10)20- 15(24)8-23(14)16-11-6-9(1 9)2-4-12(11)21-17(18)22-1 6/h2-7H,8H2,1H3,(H,20,24); CKELETCMFVMWNT-UHFFFAOYSA-N |
COc1ccc2c(c1)NC(=O)CN2c3c4cc(ccc4nc(n3)C l)F; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cc c(F)cc34 |
4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one |
| 15231 | A1D6E | 3 | C19 H19 F N4 O | InChI=1S/C19H19FN4O/c1-21 -19-22-16-7-5-13(20)11-15 (16)18(23-19)24-9-3-4-12- 10-14(25-2)6-8-17(12)24/h 5-8,10-11H,3-4,9H2,1-2H3, (H,21,22,23); DAVWFLTXXUUQRH-UHFFFAOYSA-N |
CNc1nc2ccc(cc2c(n1)N3CCCc4c3ccc(c4)OC)F; CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34 |
6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine |
| 15232 | A1D6F CHEMBL65648 |
1 | C28 H39 N3 O2 | InChI=1S/C28H39N3O2/c1-7- 17-30-19-22(5)31(20-21(30 )4)27(25-11-10-12-26(18-2 5)33-6)23-13-15-24(16-14- 23)28(32)29(8-2)9-3/h7,10 -16,18,21-22,27H,1,8-9,17 ,19-20H2,2-6H3/t21-,22+,2 7-/m0/s1; KQWVAUSXZDRQPZ-XXAUWVGASA-N |
CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)OC)N3C C(N(CC3C)CC=C)C; CCN(CC)C(=O)c1ccc(cc1)[ C@@H](c2cccc(c2)OC)N3C[C@@H](N(C[C@H]3C) CC=C)C; CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[C H](C)N(CC=C)C[CH]2C)c3cccc(OC)c3; CCN(CC )C(=O)c1ccc(cc1)[C@H](N2C[C@H](C)N(CC=C) C[C@H]2C)c3cccc(OC)c3 |
4-[(~{S})-[(2~{R},5~{S})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide |
| 15233 | A1D6G | 0 | C50 H72 N4 O15 | InChI=1S/C50H72N4O15/c1-1 3-37-50(8)42(52-48(62)69- 50)29(4)38(55)27(2)25-49( 7,63-12)43(68-46-40(57)36 (53(9)10)23-28(3)65-46)30 (5)41(31(6)45(60)66-37)67 -47(61)51-20-16-22-64-21- 15-14-17-32-18-19-33-35(2 4-32)54(11)26-34(39(33)56 )44(58)59/h18-19,24,26-31 ,36-37,40-43,46,57H,13,15 -16,20-23,25H2,1-12H3,(H, 51,61)(H,52,62)(H,58,59)/ t27-,28-,29+,30+,31-,36+, 37-,40-,41+,42-,43-,46+,4 9-,50-/m1/s1; RMPFIFXYVGYBFO-AUSRKKLMSA-N |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC# Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[ CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C] (C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]1 5C)OC; CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O )O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C 4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C )OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)[C@H]( C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=C N(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O [C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C [C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]1 5C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H] (C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N( C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H]( C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid; MCX-190 |
| 15234 | A1D6H CHEMBL83159 |
2 | C10 H10 O2 | InChI=1S/C10H10O2/c1-12-1 0-7-3-2-5-9(10)6-4-8-11/h 2-8H,1H3/b6-4+; KKVZAVRSVHUSPL-GQCTYLIASA-N |
COc1ccccc1\C=C\C=O; COc1ccccc1C=CC=O; CO c1ccccc1/C=C/C=O |
(~{E})-3-(2-methoxyphenyl)prop-2-enal |
| 15235 | A1D6I CHEMBL3260567 DB15310 |
2 | C22 H18 F N7 | InChI=1S/C22H18FN7/c1-14- 5-4-8-18(27-14)22-21(15-9 -10-20-25-13-26-30(20)12- 15)28-19(29-22)11-24-17-7 -3-2-6-16(17)23/h2-10,12- 13,24H,11H2,1H3,(H,28,29); FJCDSQATIJKQKA-UHFFFAOYSA-N |
Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4cc c5ncnn5c4; Cc1cccc(n1)c2[nH]c(CNc3ccccc3 F)nc2c4ccc5ncnn5c4 |
Vactosertib |
| 15236 | A1D6J CHEMBL3787279 |
1 | C25 H27 N5 O2 | InChI=1S/C25H27N5O2/c1-16 -13-21(28-29(3)25(16)31)2 4-27-22-15-26-20(19-9-11- 32-12-10-19)14-23(22)30(2 4)17(2)18-7-5-4-6-8-18/h4 -8,13-15,17,19H,9-12H2,1- 3H3/t17-/m0/s1; QNFGQQDKBYVNAS-KRWDZBQOSA-N |
CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C )c4ccccc4)C5CCOCC5; C[CH](n1c2cc(ncc2nc1 C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5; C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3) C)C4CCOCC4)c5ccccc5; CC1=CC(=NN(C1=O)C)c 2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5 |
2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one; BRD4 Inhibitor-10 |
| 15237 | A1D6K CHEMBL519873 |
6 | C19 H18 Cl N3 O4 | InChI=1S/C19H18ClN3O4/c1- 25-19(24)23(26-2)17-6-4-3 -5-14(17)13-27-18-11-12-2 2(21-18)16-9-7-15(20)8-10 -16/h3-12H,13H2,1-2H3; HZRSNVGNWUDEFX-UHFFFAOYSA-N |
COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl )OC; CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3cc c(Cl)cc3 |
methyl ~{N}-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-~{N}-methoxy-carbamate; Pyraclostrobin |
| 15238 | A1D6L | 2 | C18 H17 F N4 O | InChI=1S/C18H17FN4O/c1-24 -13-5-7-16-11(9-13)3-2-8- 23(16)17-14-10-12(19)4-6- 15(14)21-18(20)22-17/h4-7 ,9-10H,2-3,8H2,1H3,(H2,20 ,21,22); QRFXADWMVRRLAY-UHFFFAOYSA-N |
COc1ccc2N(CCCc2c1)c3nc(N)nc4ccc(F)cc34; COc1ccc2c(c1)CCCN2c3c4cc(ccc4nc(n3)N)F |
6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)quinazolin-2-amine |
| 15239 | A1D6M | 8 | C15 H14 O4 | InChI=1S/C15H14O4/c1-19-1 2-5-2-10(3-6-12)8-14(17)1 3-7-4-11(16)9-15(13)18/h2 -7,9,16,18H,8H2,1H3; XHBZOAYMBBUURD-UHFFFAOYSA-N |
COc1ccc(cc1)CC(=O)c2ccc(cc2O)O; COc1ccc( CC(=O)c2ccc(O)cc2O)cc1 |
1-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone; ONONETIN |
| 15240 | A1D6O | 6 | C19 H19 N5 O S2 | InChI=1S/C19H19N5OS2/c1-1 1-8-13(3)17-16(9-11)27-18 (20-17)26-10-14-12(2)6-5- 7-15(14)24-19(25)23(4)21- 22-24/h5-9H,10H2,1-4H3; DOMQTPYVMPYYFB-UHFFFAOYSA-N |
CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C )c4n3; Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N 4C(=O)N(N=N4)C |
1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one |
| 15241 | A1D6P | 6 | C19 H17 Cl N6 O2 | InChI=1S/C19H17ClN6O2/c1- 13-4-3-5-17(26-19(27)24(2 )22-23-26)16(13)12-28-18- 10-11-25(21-18)15-8-6-14( 20)7-9-15/h3-11H,12H2,1-2 H3; XUQQRGKFXLAPNV-UHFFFAOYSA-N |
CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc (Cl)cc4; Cc1cccc(c1COc2ccn(n2)c3ccc(cc3) Cl)N4C(=O)N(N=N4)C |
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one; Metyltetraprole |
| 15242 | A1D6Q CHEMBL63354 |
2 | C30 H18 O10 | InChI=1S/C30H18O10/c31-15 -4-1-13(2-5-15)24-12-23(3 8)29-21(36)10-20(35)27(30 (29)40-24)17-7-14(3-6-18( 17)33)25-11-22(37)28-19(3 4)8-16(32)9-26(28)39-25/h 1-12,31-36H; YUSWMAULDXZHPY-UHFFFAOYSA-N |
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4 cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5; c1cc (ccc1C2=CC(=O)c3c(cc(c(c3O2)c4cc(ccc4O)C 5=CC(=O)c6c(cc(cc6O5)O)O)O)O)O |
8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one; Amentoflavone |
| 15243 | A1D6R CHEMBL229430 |
4 | C20 H13 F3 N4 O2 S | InChI=1S/C20H13F3N4O2S/c1 -11(28)26-19-27-18-15(3-2 -4-16(18)30-19)29-17-9-14 (24-10-25-17)12-5-7-13(8- 6-12)20(21,22)23/h2-10H,1 H3,(H,26,27,28); YUTIXVXZQIQWGY-UHFFFAOYSA-N |
CC(=O)Nc1nc2c(cccc2s1)Oc3cc(ncn3)c4ccc(c c4)C(F)(F)F; CC(=O)Nc1sc2cccc(Oc3cc(ncn3 )c4ccc(cc4)C(F)(F)F)c2n1 |
~{N}-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide; AMG-517 |
| 15244 | A1D6S | 1 | C20 H27 N7 O3 S | InChI=1S/C20H27N7O3S/c1-2 5-7-5-17(6-8-25)27-18-15( 11-14(12-21)19(27)28)13-2 2-20(24-18)23-16-3-9-26(1 0-4-16)31(2,29)30/h11,13, 16-17H,3-10H2,1-2H3,(H,22 ,23,24); XHOIOLGPJDOFQU-UHFFFAOYSA-N |
CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O) (=O)C)C=C(C2=O)C#N; CN1CCC(CC1)N2C(=O)C( =Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N |
8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile |
| 15245 | A1D6T CHEMBL242004 |
2 | C29 H32 F2 N2 O2 | InChI=1S/C29H32F2N2O2/c1- 19(2)29(34)32-23-7-4-20(3 )26(16-23)22-12-14-33(15- 13-22)18-21-5-8-24(9-6-21 )35-25-10-11-27(30)28(31) 17-25/h4-11,16-17,19,22H, 12-15,18H2,1-3H3,(H,32,34 ); VMLZFUVIKCGATC-UHFFFAOYSA-N |
Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c( c4)F)F)NC(=O)C(C)C; CC(C)C(=O)Nc1ccc(C)c (c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3 |
~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide; SNAP-94847 |
| 15246 | A1D6U | 2 | C12 H17 Cu N4 S | InChI=1S/C12H18N4S.Cu/c1- 9(2)11(10-7-5-6-8-13-10)1 4-15-12(17)16(3)4;/h5-9H, 1-4H3,(H,15,17);/q;+3/p-1 /b14-11+;; MMVNHFWKDOBSNA-JHGYPSGKSA-M |
CC(C)C1=[N+]2N=C(S[Cu]2[n+]3c1cccc3)N(C) C; CC(C)C1=[N+]2N=C(S[Cu]2[n+]3ccccc13)N (C)C |
~{N},~{N}-dimethyl-7-propan-2-yl-3-thia-5-aza-1,6-diazonia-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
| 15247 | A1D6W CHEMBL235079 |
8 | C21 H23 N O3 | InChI=1S/C21H23NO3/c1-21( 2,3)16-7-4-15(5-8-16)6-11 -20(23)22-17-9-10-18-19(1 4-17)25-13-12-24-18/h4-11 ,14H,12-13H2,1-3H3,(H,22, 23); GZTFUVZVLYUPRG-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)OC CO3; CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc3OCCO c3c2)cc1; CC(C)(C)c1ccc(cc1)/C=C\C(=O)Nc 2ccc3c(c2)OCCO3; CC(C)(C)c1ccc(C=CC(=O)N c2ccc3OCCOc3c2)cc1 |
(~{Z})-3-(4-~{tert}-butylphenyl)-~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide; AMG9810 |
| 15248 | A1D6X CHEMBL1091498 |
1 | C27 H24 F2 N4 O3 | InChI=1S/C27H24F2N4O3/c1- 16(30-23(34)14-17-12-19(2 8)15-20(29)13-17)26(35)32 -25-27(36)33(2)22-11-7-6- 10-21(22)24(31-25)18-8-4- 3-5-9-18/h3-13,15-16,25H, 14H2,1-2H3,(H,30,34)(H,32 ,35)/t16-,25+/m0/s1; JNGZXGGOCLZBFB-IVCQMTBJSA-N |
CC(C(=O)NC1C(=O)N(c2ccccc2C(=N1)c3ccccc3 )C)NC(=O)Cc4cc(cc(c4)F)F; C[CH](NC(=O)Cc 1cc(F)cc(F)c1)C(=O)N[CH]2N=C(c3ccccc3)c4 ccccc4N(C)C2=O; C[C@@H](C(=O)N[C@@H]1C(= O)N(c2ccccc2C(=N1)c3ccccc3)C)NC(=O)Cc4cc (cc(c4)F)F; C[C@H](NC(=O)Cc1cc(F)cc(F)c1 )C(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4N(C)C2 =O |
(2~{S})-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]propanamide; Compound E; gamma-Secretase Inhibitor XXI |
| 15249 | A1D6Y | 1 | C10 H10 O4 | InChI=1S/C10H10O4/c1-2-14 -10(13)8-6-4-3-5-7(8)9(11 )12/h3-6H,2H2,1H3,(H,11,1 2); YWWHKOHZGJFMIE-UHFFFAOYSA-N |
CCOC(=O)c1ccccc1C(O)=O; CCOC(=O)c1ccccc1 C(=O)O |
2-ethoxycarbonylbenzoic acid; monoethyl phthalate |
| 15250 | A1D6Z | 1 | C27 H34 F2 N6 O7 S | InChI=1S/C27H34F2N6O7S/c1 -3-43(40,41)35-12-8-17(9- 13-35)31-27(39)25-20(15-3 0-33-25)32-26(38)23-19(28 )5-4-18(24(23)29)16-6-10- 34(11-7-16)21(36)14-22(37 )42-2/h4-5,15-17H,3,6-14H 2,1-2H3,(H,30,33)(H,31,39 )(H,32,38); OBMZZZLLLARKHX-UHFFFAOYSA-N |
CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2N C(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c 3F; CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH] n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(= O)OC)F |
methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate |
| 15251 | A1D70 | 1 | C23 H32 Cl N9 O4 | InChI=1S/C23H32ClN9O4/c1- 14(35)33-11-10-32(13-18(3 3)20(37)27-9-7-19(25)36)2 3-30-21(26-2)29-22(31-23) 28-17(8-12-34)15-5-3-4-6- 16(15)24/h3-6,17-18,34H,7 -13H2,1-2H3,(H2,25,36)(H, 27,37)(H2,26,28,29,30,31) /t17-,18-/m0/s1; JPUUFERFUXBQSE-ROUUACIJSA-N |
CNc1nc(N[C@@H](CCO)c2ccccc2Cl)nc(n1)N3CC N([C@@H](C3)C(=O)NCCC(N)=O)C(C)=O; CC(=O )N1CCN(C[C@H]1C(=O)NCCC(=O)N)c2nc(nc(n2) N[C@@H](CCO)c3ccccc3Cl)NC; CNc1nc(N[CH]( CCO)c2ccccc2Cl)nc(n1)N3CCN([CH](C3)C(=O) NCCC(N)=O)C(C)=O; CC(=O)N1CCN(CC1C(=O)NC CC(=O)N)c2nc(nc(n2)NC(CCO)c3ccccc3Cl)NC |
(2~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-carboxamide |
| 15252 | A1D71 CHEMBL2146910 |
2 | C7 H5 Cl O3 | InChI=1S/C7H5ClO3/c8-5-1- 4(7(10)11)2-6(9)3-5/h1-3, 9H,(H,10,11); RJOLIYHZZKAIET-UHFFFAOYSA-N |
Oc1cc(Cl)cc(c1)C(O)=O; c1c(cc(cc1O)Cl)C( =O)O |
3-chloranyl-5-oxidanyl-benzoic acid; Hydantoin-5-acetic acid |
| 15253 | A1D72 | 1 | C25 H30 N8 O2 S | InChI=1S/C25H30N8O2S/c1-1 6-22(36-25(26-2)29-16)20- 6-8-28-24(32-20)30-18-4-5 -19-17(14-18)15-21(31-19) 23(34)27-7-3-9-33-10-12-3 5-13-11-33/h4-6,8,14-15,3 1H,3,7,9-13H2,1-2H3,(H,26 ,29)(H,27,34)(H,28,30,32); OTGQZMLMXDRMMX-UHFFFAOYSA-N |
Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc4c(c3)cc([ nH]4)C(=O)NCCCN5CCOCC5; CNc1sc(c(C)n1)c2 ccnc(Nc3ccc4[nH]c(cc4c3)C(=O)NCCCN5CCOCC 5)n2 |
5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ylpropyl)-1~{H}-indole-2-carboxamide |
| 15254 | A1D73 | 6 | C8 H6 Br N3 | InChI=1S/C8H6BrN3/c9-7-5- 11-12-8(7)6-1-3-10-4-2-6/ h1-5H,(H,11,12); LKKNQJJSEMQTHQ-UHFFFAOYSA-N |
c1cnccc1c2c(c[nH]n2)Br; Brc1c[nH]nc1c2cc ncc2 |
4-(4-bromanyl-1~{H}-pyrazol-3-yl)pyridine |
| 15255 | A1D74 | 2 | C60 H109 N O16 | InChI=1S/C60H109NO16/c1-6 -8-10-11-12-13-14-15-16-1 7-18-19-20-21-22-23-24-25 -26-27-28-29-30-36-53(65) 61-46(5)51(64)43-50(63)35 -32-31-34-49(62)37-44(3)3 8-52(76-56(70)41-47(59(72 )73)39-54(66)67)58(45(4)3 3-9-7-2)77-57(71)42-48(60 (74)75)40-55(68)69/h44-52 ,58,62-64H,6-43H2,1-5H3,( H,61,65)(H,66,67)(H,68,69 )(H,72,73)(H,74,75)/t44-, 45+,46-,47+,48+,49+,50+,5 1-,52-,58+/m0/s1; SQAICXZBHATPGC-QYGMVJDMSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CC( CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(CC(=O) O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O)O)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C) [C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C) C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H ](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C)C CCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH] (C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[C H](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O )C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC; CCCCC CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H] (C[C@@H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@ H]([C@H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C( =O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O |
(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid |
| 15256 | A1D75 | 2 | C41 H80 O16 P2 | InChI=1S/C41H80O16P2/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-34(42)53-31-3 3(55-35(43)30-28-26-24-22 -20-18-16-14-12-10-8-6-4- 2)32-54-59(51,52)57-41-38 (46)36(44)40(37(45)39(41) 47)56-58(48,49)50/h33,36- 41,44-47H,3-32H2,1-2H3,(H ,51,52)(H2,48,49,50)/t33- ,36-,37+,38-,39-,40-,41-/ m1/s1; UJVUMTUBMCYKBK-SDTPXLKLSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC 1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O )O)O)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCC CCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C @H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H ](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC; CCCCC CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C( C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCC CC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)( =O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC |
[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate; PI4P; 57606-15-2 |
| 15257 | A1D76 | 1 | C41 H30 O27 | InChI=1S/C41H30O27/c42-13 -1-8(2-14(43)24(13)49)35( 56)68-41-34-33-31(64-39(6 0)12(6-19(47)48)22-23-11( 38(59)67-34)5-17(46)27(52 )32(23)65-40(61)30(22)55) 18(63-41)7-62-36(57)9-3-1 5(44)25(50)28(53)20(9)21- 10(37(58)66-33)4-16(45)26 (51)29(21)54/h1-5,12,18,2 2,30-31,33-34,41-46,49-55 H,6-7H2,(H,47,48)/t12-,18 -,22+,30-,31-,33+,34-,41+ /m1/s1; HGJXAVROWQLCTP-BLHDDPQFSA-N |
O[CH]1[CH]2[CH](CC(O)=O)C(=O)O[CH]3[CH]4 COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc 6C(=O)O[CH]3[CH](OC(=O)c7cc(O)c(O)c(OC1= O)c27)[CH](O4)OC(=O)c8cc(O)c(O)c(O)c8; O [C@@H]1[C@H]2[C@@H](CC(O)=O)C(=O)O[C@@H] 3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O )c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O )c(O)c(OC1=O)c27)[C@@H](O4)OC(=O)c8cc(O) c(O)c(O)c8; c1c(cc(c(c1O)O)O)C(=O)OC2C3C 4C(C(O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O) O)O)C(=O)O4)O)O)O)OC(=O)C(C7c8c(cc(c(c8O C(=O)C7O)O)O)C(=O)O3)CC(=O)O; c1c(cc(c(c 1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H]4[C@@H]([ C@H](O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O) O)O)C(=O)O4)O)O)O)OC(=O)[C@@H]([C@H]7c8c (cc(c(c8OC(=O)[C@@H]7O)O)O)C(=O)O3)CC(=O )O |
2-[(4R,5S,7R,25S,26R,29R,30S,31R)-13,14,15,18,19,20,21,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid |
| 15258 | A1D78 | 1 | C43 H70 N2 O9 | InChI=1S/C43H70N2O9/c1-38 (2)30-8-13-43(7)35(41(30, 5)12-9-31(38)54-36-34(50) 33(49)32(48)29(23-46)53-3 6)28(47)20-26-27-21-39(3, 14-15-40(27,4)16-17-42(26 ,43)6)24-45-37(51)44-22-2 5-10-18-52-19-11-25/h20,2 5,27,29-36,46,48-50H,8-19 ,21-24H2,1-7H3,(H2,44,45, 51)/t27-,29-,30+,31+,32-, 33+,34+,35-,36-,39+,40-,4 1+,42-,43-/m1/s1; KTKHYIGPRVWPJO-JCYQZLALSA-N |
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O )O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)CNC(=O )NCC7CCOCC7)C)C)C)C; C[C]1(CC[C]2(C)CC[C ]3(C)C(=CC(=O)[CH]4[C]5(C)CC[CH](O[CH]6O [CH](CO)[CH](O)[CH](O)[CH]6O)C(C)(C)[CH] 5CC[C]34C)[CH]2C1)CNC(=O)NCC7CCOCC7; C[C @@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H] 4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H ](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@ @]34C)[C@H]2C1)CNC(=O)NCC7CCOCC7; C[C@]1 2CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC [C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)( C)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6) CO)O)O)O)C)(C)CNC(=O)NCC7CCOCC7 |
1-[[(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picen-2-yl]methyl]-3-(oxan-4-ylmethyl)urea |
| 15259 | A1D79 | 1 | C23 H22 Cl2 N2 O4 S2 | InChI=1S/C23H22Cl2N2O4S2/ c1-23(2,29)14-11-19(32-12 -14)33(30,31)27-22(28)26- 21-15-6-3-5-13(15)9-10-17 (21)16-7-4-8-18(24)20(16) 25/h4,7-12,29H,3,5-6H2,1- 2H3,(H2,26,27,28); SZXAJFHUVSPWPP-UHFFFAOYSA-N |
CC(C)(c1cc(sc1)S(=O)(=O)NC(=O)Nc2c(ccc3c 2CCC3)c4cccc(c4Cl)Cl)O; CC(C)(O)c1csc(c1 )[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(C l)c4Cl |
1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea |
| 15260 | A1D7A CHEMBL5612012 |
3 | C15 H11 Cl N4 O2 S | InChI=1S/C15H11ClN4O2S/c1 -22-8-2-3-11-10(6-8)17-12 (21)7-20(11)14-13-9(4-5-2 3-13)18-15(16)19-14/h2-6H ,7H2,1H3,(H,17,21); IMWRGLVTHDEING-UHFFFAOYSA-N |
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34; COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3) Cl |
4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one |
| 15261 | A1D7B | 2 | C14 H26 Cl N O2 S | InChI=1S/C14H26ClNO2S/c1- 3-4-7-13(15)8-5-6-9-14(18 )19-11-10-16-12(2)17/h13H ,3-11H2,1-2H3,(H,16,17)/t 13-/m0/s1; RVXSYHFIMKPVIW-ZDUSSCGKSA-N |
CCCC[C@H](Cl)CCCCC(=O)SCCNC(C)=O; CCCCC( CCCCC(=O)SCCNC(=O)C)Cl; CCCC[CH](Cl)CCCC C(=O)SCCNC(C)=O; CCCC[C@@H](CCCCC(=O)SCC NC(=O)C)Cl |
~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate |
| 15262 | A1D7D CHEMBL2263517 |
1 | C14 H26 O2 | InChI=1S/C14H26O2/c1-2-3- 4-5-6-7-8-9-10-11-14(16)1 2-13-15/h13H,2-12H2,1H3; XLYLQUQHYUOPIW-UHFFFAOYSA-N |
CCCCCCCCCCCC(=O)CC=O | 3-oxidanylidenetetradecanal |
| 15263 | A1D7F | 1 | C15 H23 Cl O2 | InChI=1S/C15H23ClO2/c1-11 (5-3-4-6-12(2)16)7-13-8-1 4(17)10-15(18)9-13/h8-12, 17-18H,3-7H2,1-2H3/t11-,1 2+/m0/s1; IDGYFUOTKOBQGZ-NWDGAFQWSA-N |
C[C@@H](CCCC[C@@H](C)Cl)Cc1cc(cc(c1)O)O; CC(CCCCC(C)Cl)Cc1cc(cc(c1)O)O; C[CH](Cl )CCCC[CH](C)Cc1cc(O)cc(O)c1; C[C@@H](Cl) CCCC[C@H](C)Cc1cc(O)cc(O)c1 |
5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol |
| 15264 | A1D7G | 6 | C21 H34 F3 N5 O4 | InChI=1S/C21H34F3N5O4/c1- 11(2)8-14(17(31)27-13(10- 25)9-12-6-7-26-16(12)30)2 8-18(32)15(20(3,4)5)29-19 (33)21(22,23)24/h10-15,25 H,6-9H2,1-5H3,(H,26,30)(H ,27,31)(H,28,32)(H,29,33) /b25-10+/t12-,13-,14-,15+ /m0/s1; UQLZNORHIDZONY-GPRSWPIFSA-N |
[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H ](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F) (F)F; CC(C)C[CH](NC(=O)[CH](NC(=O)C(F)(F )F)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N ; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F) F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O) C=N; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(= O)C(C(C)(C)C)NC(=O)C(F)(F)F |
(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide |
| 15265 | A1D7M | 13 | C20 H37 N5 O5 S | InChI=1S/C20H37N5O5S/c1-1 2(2)9-15(24-19(28)16(20(3 ,4)5)25-31(6,29)30)18(27) 23-14(11-21)10-13-7-8-22- 17(13)26/h11-16,21,25H,7- 10H2,1-6H3,(H,22,26)(H,23 ,27)(H,24,28)/b21-11+/t13 -,14-,15-,16+/m0/s1; ZAOOYQOECLDTAP-ATAPGNLGSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C (C)(C)C)NS(=O)(=O)C; CC(C)C[C@H](NC(=O)[ C@@H](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[C@@H ](C[C@@H]1CCNC1=O)C=N; [H]/N=C/[C@H](C[C @@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C @H](C(C)(C)C)NS(=O)(=O)C; CC(C)C[CH](NC( =O)[CH](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[CH ](C[CH]1CCNC1=O)C=N |
(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide |
| 15266 | A1D7N | 14 | C22 H37 N5 O5 S | InChI=1S/C22H37N5O5S/c1-2 1(2,3)17(26-33(6,31)32)20 (30)27-11-14-15(22(14,4)5 )16(27)19(29)25-13(10-23) 9-12-7-8-24-18(12)28/h10, 12-17,23,26H,7-9,11H2,1-6 H3,(H,24,28)(H,25,29)/b23 -10+/t12-,13-,14-,15-,16- ,17+/m0/s1; WKNNEQQNQXXQHC-CFDPTBGNSA-N |
[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@ H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C( C)(C)C)NS(=O)(=O)C; CC1(C2C1C(N(C2)C(=O) C(C(C)(C)C)NS(=O)(=O)C)C(=O)NC(CC3CCNC3= O)C=N)C; CC(C)(C)[CH](N[S](C)(=O)=O)C(=O )N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC 3=O)C=N)C2(C)C; CC(C)(C)[C@H](N[S](C)(=O )=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@ @H](C[C@@H]3CCNC3=O)C=N)C2(C)C |
(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 15267 | A1D7O | 12 | C13 H17 N O | InChI=1S/C13H17NO/c1-11-7 -8-14(10-13(11)15)9-12-5- 3-2-4-6-12/h2-6,11H,7-10H 2,1H3/t11-/m1/s1; BSBVJNUGGBQEPO-LLVKDONJSA-N |
C[C@@H]1CCN(CC1=O)Cc2ccccc2; CC1CCN(CC1= O)Cc2ccccc2; C[CH]1CCN(CC1=O)Cc2ccccc2 |
(4~{R})-4-methyl-1-(phenylmethyl)piperidin-3-one |
| 15268 | A1D7P CHEMBL509456 |
1 | C23 H37 N O5 S | InChI=1S/C23H37NO5S/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -16-21(30-18-19(24)23(28) 29)20(25)15-14-17-22(26)2 7/h6-7,9-13,16,19-21,25H, 2-5,8,14-15,17-18,24H2,1H 3,(H,26,27)(H,28,29)/b7-6 -,10-9-,12-11+,16-13+/t19 -,20-,21+/m0/s1; OTZRAYGBFWZKMX-FRFVZSDQSA-N |
CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(O)=O)[ CH](O)CCCC(O)=O; CCCCCC=CCC=CC=CC=CC(C(C CCC(=O)O)O)SCC(C(=O)O)N; CCCCC/C=C\C\C=C /C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H]( O)CCCC(O)=O; CCCCC/C=C\C/C=C\C=C\C=C\[C@ H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N |
(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid; leukotriene E4 |
| 15269 | A1D7Q | 2 | C31 H56 N2 O10 | InChI=1S/C31H56N2O10/c34- 27(32-21-22-42-23-24-43-2 5-30(38)39)20-19-26(31(40 )41)33-28(35)17-15-13-11- 9-7-5-3-1-2-4-6-8-10-12-1 4-16-18-29(36)37/h26H,1-2 5H2,(H,32,34)(H,33,35)(H, 36,37)(H,38,39)(H,40,41)/ t26-/m0/s1; MOHNQANMYICFPX-SANMLTNESA-N |
C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)NC(CCC(=O )NCCOCCOCC(=O)O)C(=O)O; C(CCCCCCCCCC(=O) O)CCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC( =O)O)C(=O)O; OC(=O)CCCCCCCCCCCCCCCCCCC(= O)N[CH](CCC(=O)NCCOCCOCC(O)=O)C(O)=O; OC (=O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(= O)NCCOCCOCC(O)=O)C(O)=O |
20-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid |
| 15270 | A1D7R | 3 | C16 H20 N2 O2 | InChI=1S/C16H20N2O2/c1-10 (2)3-4-11-5-6-13-12(8-14( 17)16(19)20)9-18-15(13)7- 11/h3,5-7,9,14,18H,4,8,17 H2,1-2H3,(H,19,20)/t14-/m 0/s1; XPUOGJPNKWDYTE-AWEZNQCLSA-N |
CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N )C; CC(C)=CCc1ccc2c(C[C@H](N)C(O)=O)c[nH ]c2c1; CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[ nH]c2c1; CC(=CCc1ccc2c(c1)[nH]cc2CC(C(=O )O)N)C |
(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid; 6-dimethylallyl-L-tryptophan |
| 15271 | A1D7S | 11 | C43 H78 N O7 P | InChI=1S/C43H78NO7P/c1-3- 5-7-9-11-13-15-17-19-20-2 1-23-25-27-29-31-33-35-38 -48-40-42(41-50-52(46,47) 49-39-37-44)51-43(45)36-3 4-32-30-28-26-24-22-18-16 -14-12-10-8-6-4-2/h5,7,11 ,13,17,19,21,23,27,29,42H ,3-4,6,8-10,12,14-16,18,2 0,22,24-26,28,30-41,44H2, 1-2H3,(H,46,47)/b7-5-,13- 11+,19-17+,23-21-,29-27-/ t42-/m1/s1; BCVRSQNGADAZKS-GZACMAKJSA-N |
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC\C=C/ C/C=C\C/C=C/C/C=C/C/C=C\CC)CO[P](O)(=O)O CCN; CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCC=CC C=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN; CCCCCC CCCCCCCCCCCC(=O)O[C@H](COCCCC/C=C\C/C=C\ C/C=C/C/C=C/C/C=C\CC)COP(=O)(O)OCCN; CCC CCCCCCCCCCCCCCC(=O)O[CH](COCCCCC=CCC=CCC =CCC=CCC=CCC)CO[P](O)(=O)OCCN |
[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate |
| 15272 | A1D7T | 6 | C36 H71 N O3 | InChI=1S/C36H71NO3/c1-3-5 -7-9-11-13-15-17-18-20-22 -24-26-28-30-32-36(40)37- 34(33-38)35(39)31-29-27-2 5-23-21-19-16-14-12-10-8- 6-4-2/h17-18,34-35,38-39H ,3-16,19-33H2,1-2H3,(H,37 ,40)/b18-17+/t34-,35+/m0/ s1; MJQIARGPQMNBGT-CJDDIQBSSA-N |
CCCCCCCCCCCCCCC[CH](O)[CH](CO)NC(=O)CCCC CCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(C(CO)NC (=O)CCCCCCCC=CCCCCCCCC)O; CCCCCCCCCCCCCC C[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCC CC)O; CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N C(=O)CCCCCCC/C=C/CCCCCCCC |
(~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide |
| 15273 | A1D7U CHEMBL15780 |
3 | C17 H19 N O4 | InChI=1S/C17H19NO4/c1-2-2 0-17(19)18-12-13-21-14-8- 10-16(11-9-14)22-15-6-4-3 -5-7-15/h3-11H,2,12-13H2, 1H3,(H,18,19); HJUFTIJOISQSKQ-UHFFFAOYSA-N |
CCOC(=O)NCCOc1ccc(cc1)Oc2ccccc2; CCOC(=O )NCCOc1ccc(Oc2ccccc2)cc1 |
ethyl ~{N}-[2-(4-phenoxyphenoxy)ethyl]carbamate; Fenoxycarb |
| 15274 | A1D7V | 1 | C15 H18 N2 O | InChI=1S/C15H18N2O/c1-11( 2)3-4-12-5-6-14-13(7-8-17 -18)10-16-15(14)9-12/h3,5 -6,8-10,16,18H,4,7H2,1-2H 3/b17-8-; DBTCDTYONKJKNS-IUXPMGMMSA-N |
CC(C)=CCc1ccc2c(C\C=N/O)c[nH]c2c1; CC(=C Cc1ccc2c(c1)[nH]cc2CC=NO)C; CC(=CCc1ccc2 c(c1)[nH]cc2C/C=N\O)C; CC(C)=CCc1ccc2c(C C=NO)c[nH]c2c1 |
(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine |
| 15275 | A1D7W | 1 | C20 H30 N2 O2 | InChI=1S/C20H30N2O2/c1-2- 3-4-5-6-7-8-9-10-11-14-24 -20(23)17-12-13-18-19(15- 17)22-16-21-18/h12-13,15- 16H,2-11,14H2,1H3,(H,21,2 2); VXKKXAFRWVJMCS-UHFFFAOYSA-N |
CCCCCCCCCCCCOC(=O)c1ccc2c(c1)nc[nH]2; CC CCCCCCCCCCOC(=O)c1ccc2[nH]cnc2c1 |
dodecyl 1H-benzimidazole-5-carboxylate |
| 15276 | A1D7X | 5 | C21 H26 N8 O | InChI=1S/C21H26N8O/c1-14( 30)29-10-7-15(8-11-29)12- 24-20-26-19(22-2)27-21(28 -20)25-18-5-3-4-16-13-23- 9-6-17(16)18/h3-6,9,13,15 H,7-8,10-12H2,1-2H3,(H3,2 2,24,25,26,27,28); JJMCMQQUUMRONK-UHFFFAOYSA-N |
CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3c cnc4)NC; CNc1nc(NCC2CCN(CC2)C(C)=O)nc(Nc 3cccc4cnccc34)n1 |
1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone |
| 15277 | A1D7Y | 1 | C8 H10 O3 | InChI=1S/C8H10O3/c1-5-3-6 (9)4-7(11-2)8(5)10/h3-4,9 -10H,1-2H3; RNDWEMBYMPZABZ-UHFFFAOYSA-N |
COc1cc(O)cc(C)c1O; Cc1cc(cc(c1O)OC)O | 2-methoxy-6-methyl-benzene-1,4-diol; 62AA03E1HR |
| 15278 | A1D7Z CHEMBL3182864 |
1 | C9 H12 O2 | InChI=1S/C9H12O2/c1-5-4-8 (10)6(2)7(3)9(5)11/h4,10- 11H,1-3H3; AUFZRCJENRSRLY-UHFFFAOYSA-N |
Cc1cc(O)c(C)c(C)c1O; Cc1cc(c(c(c1O)C)C)O | 2,3,5-trimethylbenzene-1,4-diol; Trimethylhydroquinone |
| 15279 | A1D80 | 2 | C27 H26 Cl F3 N8 O2 | InChI=1S/C27H26ClF3N8O2/c 1-3-4-5-6-37-12-17-8-23(1 8(28)9-22(17)34-37)33-25- 11-26(40)39(14-24-32-15-3 6(2)35-24)27(41)38(25)13- 16-7-20(30)21(31)10-19(16 )29/h7-12,15,33H,3-6,13-1 4H2,1-2H3; KBUUVDPQDNYXTI-UHFFFAOYSA-N |
CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O )N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C; CCCCCn1 cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5 cc(F)c(F)cc5F)c(Cl)cc2n1 |
6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione |
| 15280 | A1D81 | 2 | C27 H26 Cl F3 N8 O2 | InChI=1S/C27H26ClF3N8O2/c 1-15(2)4-5-37-11-17-7-23( 18(28)8-22(17)34-37)33-25 -10-26(40)39(13-24-32-14- 36(3)35-24)27(41)38(25)12 -16-6-20(30)21(31)9-19(16 )29/h6-11,14-15,33H,4-5,1 2-13H2,1-3H3; NRIKWWPBYFNOLT-UHFFFAOYSA-N |
CC(C)CCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C (=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1; CC(C) CCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3 Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C |
6-[[6-chloranyl-2-(3-methylbutyl)indazol-5-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione |
| 15281 | A1D82 CHEMBL5598536 |
1 | C24 H26 N4 O3 | InChI=1S/C24H26N4O3/c1-14 -3-4-20(29)15(2)22(14)18- 11-17(12-19(23(18)25)24(2 6)30)16-5-6-27-21(13-16)2 8-7-9-31-10-8-28/h3-6,11- 13,29H,7-10,25H2,1-2H3,(H 2,26,30); YNPXBUGWZQVVNF-UHFFFAOYSA-N |
Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3) N4CCOCC4)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C(N )=O)c2N)c3ccnc(c3)N4CCOCC4 |
2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide |
| 15282 | A1D83 CHEMBL5597456 |
1 | C20 H19 N3 O2 | InChI=1S/C20H19N3O2/c1-11 -3-4-17(24)12(2)18(11)15- 9-14(13-5-7-23-8-6-13)10- 16(19(15)21)20(22)25/h3-1 0,24H,21H2,1-2H3,(H2,22,2 5); WMCIJTOVEOXHKF-UHFFFAOYSA-N |
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc c3; Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc c3)C)O |
2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide |
| 15283 | A1D84 CHEMBL5596480 |
1 | C24 H27 N5 O2 | InChI=1S/C24H27N5O2/c1-13 -3-4-20(30)14(2)22(13)18- 9-16(10-19(23(18)26)24(27 )31)15-5-7-28-21(11-15)29 -8-6-17(25)12-29/h3-5,7,9 -11,17,30H,6,8,12,25-26H2 ,1-2H3,(H2,27,31)/t17-/m1 /s1; OVPMEUICXCKOJF-QGZVFWFLSA-N |
Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3) N4CCC(C4)N)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C (N)=O)c2N)c3ccnc(c3)N4CC[CH](N)C4; Cc1cc c(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N 4CC[C@@H](N)C4; Cc1ccc(c(c1c2cc(cc(c2N)C (=O)N)c3ccnc(c3)N4CC[C@H](C4)N)C)O |
2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide |
| 15284 | A1D85 CHEMBL5596280 |
1 | C25 H29 N5 O2 | InChI=1S/C25H29N5O2/c1-15 -4-5-21(31)16(2)23(15)19- 12-18(13-20(24(19)26)25(2 7)32)17-6-8-29-22(14-17)3 0-10-3-7-28-9-11-30/h4-6, 8,12-14,28,31H,3,7,9-11,2 6H2,1-2H3,(H2,27,32); CKVRYWYZRXYQOU-UHFFFAOYSA-N |
Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc (c3)N4CCCNCC4; Cc1ccc(c(c1c2cc(cc(c2N)C( =O)N)c3ccnc(c3)N4CCCNCC4)C)O |
2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide |
| 15285 | A1D86 | 1 | C27 H25 F3 N2 O4 | InChI=1S/C27H25F3N2O4/c28 -27(29,30)36-21-15-13-19( 14-16-21)26-31-22-9-4-5-1 0-23(22)32(26)18-20-8-3-6 -11-24(20)35-17-7-1-2-12- 25(33)34/h3-6,8-11,13-16H ,1-2,7,12,17-18H2,(H,33,3 4); CIJJQZAOSIHXTJ-UHFFFAOYSA-N |
OC(=O)CCCCCOc1ccccc1Cn2c3ccccc3nc2c4ccc( OC(F)(F)F)cc4; c1ccc(c(c1)Cn2c3ccccc3nc2 c4ccc(cc4)OC(F)(F)F)OCCCCCC(=O)O |
6-[2-[[2-[4-(trifluoromethyloxy)phenyl]benzimidazol-1-yl]methyl]phenoxy]hexanoic acid |
| 15286 | A1D87 | 2 | C25 H22 Cl F3 N8 O2 | InChI=1S/C25H22ClF3N8O2/c 1-13(2)37-10-15-5-21(16(2 6)6-20(15)32-37)31-23-8-2 4(38)36(11-22-30-12-34(3) 33-22)25(39)35(23)9-14-4- 18(28)19(29)7-17(14)27/h4 -8,10,12-13,31H,9,11H2,1- 3H3; JGYXSDVCSGOBIX-UHFFFAOYSA-N |
CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O )N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C; CC(C)n1 cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5 cc(F)c(F)cc5F)c(Cl)cc2n1 |
6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione |
| 15287 | A1D88 | 8 | C25 H40 N7 O17 P3 S | InChI=1S/C25H40N7O17P3S/c 1-4-5-16(34)53-9-8-27-15( 33)6-7-28-23(37)20(36)25( 2,3)11-46-52(43,44)49-51( 41,42)45-10-14-19(48-50(3 8,39)40)18(35)24(47-14)32 -13-31-17-21(26)29-12-30- 22(17)32/h4-5,12-14,18-20 ,24,35-36H,6-11H2,1-3H3,( H,27,33)(H,28,37)(H,41,42 )(H,43,44)(H2,26,29,30)(H 2,38,39,40)/b5-4+/t14-,18 -,19-,20+,24-/m1/s1; KFWWCMJSYSSPSK-PAXLJYGASA-N |
CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(= O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3 N)O)OP(=O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC (=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n 2cnc3c(N)ncnc23; C/C=C/C(=O)SCCNC(=O)CCN C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn c3N)O)OP(=O)(O)O)O; C/C=C/C(=O)SCCNC(=O) CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]( O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23 |
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-but-2-enethioate; crotonoyl-CoA ; crotonyl-coenzyme A |
| 15288 | A1D8A | 4 | C15 H24 N5 O17 P3 | InChI=1S/C15H24N5O17P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-11(9(22)6(34-14) 2-33-40(30,31)37-39(27,28 )29)36-15-10(23)8(21)5(35 -15)1-32-38(24,25)26/h3-6 ,8-11,14-15,21-23H,1-2H2, (H,30,31)(H2,16,17,18)(H2 ,24,25,26)(H2,27,28,29)/t 5-,6-,8-,9-,10-,11-,14-,1 5+/m1/s1; GOABUQLPPRUQSR-ZQSHOCFMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)O)O)O[C@H]4[C@ @H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N; N c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O )O[P](O)(O)=O)[C@@H](O)[C@H]3O[C@@H]4O[C @H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O; c1nc (c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O )(O)O)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N; N c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[ P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH](CO[P] (O)(O)=O)[CH](O)[CH]4O |
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate |
| 15289 | A1D8D | 4 | C26 H28 Br N5 O6 | InChI=1S/C26H28BrN5O6/c1- 26(2,3)16-4-14(5-17(27)8- 16)21(24(37)38)13-32(22(3 5)10-28)23(36)15-6-18(9-1 9(33)7-15)31-25-29-11-20( 34)12-30-25/h4-9,11-12,21 ,33-34H,10,13,28H2,1-3H3, (H,37,38)(H,29,30,31)/t21 -/m1/s1; HZJOPOJFLMXGKA-OAQYLSRUSA-N |
CC(C)(C)c1cc(Br)cc(c1)[CH](CN(C(=O)CN)C( =O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O; CC( C)(C)c1cc(cc(c1)Br)C(CN(C(=O)CN)C(=O)c2c c(cc(c2)O)Nc3ncc(cn3)O)C(=O)O; CC(C)(C)c 1cc(Br)cc(c1)[C@@H](CN(C(=O)CN)C(=O)c2cc (O)cc(Nc3ncc(O)cn3)c2)C(O)=O; CC(C)(C)c1 cc(cc(c1)Br)[C@@H](CN(C(=O)CN)C(=O)c2cc( cc(c2)O)Nc3ncc(cn3)O)C(=O)O |
(2~{S})-3-[2-azanylethanoyl-[3-oxidanyl-5-[(5-oxidanylpyrimidin-2-yl)amino]phenyl]carbonyl-amino]-2-(3-bromanyl-5-~{tert}-butyl-phenyl)propanoic acid |
| 15290 | A1D8E CHEMBL256563 DB18755 |
10 | C20 H13 F6 N3 O2 S | InChI=1S/C20H13F6N3O2S/c1 -18(10-28,11-31-16-8-12(9 -27)2-7-15(16)19(21,22)23 )29-17(30)13-3-5-14(6-4-1 3)32-20(24,25)26/h2-8H,11 H2,1H3,(H,29,30)/t18-/m0/ s1; WTERNLDOAPYGJD-SFHVURJKSA-N |
C[C](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2cc c(SC(F)(F)F)cc2)C#N; C[C@](COc1cc(ccc1C( F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C# N; CC(COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O )c2ccc(cc2)SC(F)(F)F; C[C@@](COc1cc(ccc1 C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)( F)F |
~{N}-[(2~{S})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide; monepantel |
| 15291 | A1D8F | 2 | C18 H22 O4 | InChI=1S/C18H22O4/c1-12(2 )6-5-7-13(3)8-9-15-16(19) 10-14(11-17(15)20)18(21)2 2-4/h6,8-11,19-20H,3,5,7H 2,1-2,4H3; PSKNWWGSUGMQHR-UHFFFAOYSA-N |
COC(=O)c1cc(O)c(C=CC(=C)CCC=C(C)C)c(O)c1 ; COC(=O)c1cc(O)c(\C=C\C(=C)CCC=C(C)C)c( O)c1; CC(=CCCC(=C)/C=C/c1c(cc(cc1O)C(=O) OC)O)C; CC(=CCCC(=C)C=Cc1c(cc(cc1O)C(=O) OC)O)C |
methyl 4-[(1~{E})-7-methyl-3-methylidene-octa-1,6-dienyl]-3,5-bis(oxidanyl)benzoate |
| 15292 | A1D8G CHEMBL5183491 |
2 | C22 H30 O7 | InChI=1S/C22H30O7/c1-10-7 -8-22(26)20(4,5)17(23)16( 29-22)18(24)21(6)14(10)9- 13-15(28-21)11(2)12(3)27- 19(13)25/h10,14,16,18,24, 26H,7-9H2,1-6H3/t10-,14+, 16+,18+,21-,22+/m0/s1; QNQZYCSIYIBTGT-RGFUBJRLSA-N |
C[C@H]1CC[C@@]2(O)O[C@@H]([C@@H](O)[C@@] 3(C)OC4=C(C[C@H]13)C(=O)OC(=C4C)C)C(=O)C 2(C)C; C[CH]1CC[C]2(O)O[CH]([CH](O)[C]3( C)OC4=C(C[CH]13)C(=O)OC(=C4C)C)C(=O)C2(C )C; CC1CCC2(C(C(=O)C(O2)C(C3(C1CC4=C(O3) C(=C(OC4=O)C)C)C)O)(C)C)O; C[C@H]1CC[C@@ ]2(C(C(=O)[C@@H](O2)[C@H]([C@@]3([C@@H]1 CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O |
(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione; Emerone B |
| 15293 | A1D8H CHEMBL5969552 DB18083 |
2 | C27 H30 F N7 O | InChI=1S/C27H30FN7O/c1-18 (2)35-17-30-24(19-4-6-20( 28)7-5-19)25(35)26-29-16- 23(32-26)27(36)31-21-8-10 -22(11-9-21)34-14-12-33(3 )13-15-34/h4-11,16-18H,12 -15H2,1-3H3,(H,29,32)(H,3 1,36); ZVDNXHUSIKGTSF-UHFFFAOYSA-N |
CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3 )N4CCN(CC4)C)c5ccc(cc5)F; CC(C)n1cnc(c2c cc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N 5CCN(C)CC5 |
Rentosertib; INS018_055 |
| 15294 | A1D8I CHEMBL5620115 |
3 | C17 H16 N4 S | InChI=1S/C17H16N4S/c1-11- 18-14-7-9-22-16(14)17(19- 11)21(3)13-4-5-15-12(10-1 3)6-8-20(15)2/h4-10H,1-3H 3; WTDOSEGYWYJIAO-UHFFFAOYSA-N |
Cc1nc2ccsc2c(n1)N(C)c3ccc4c(c3)ccn4C; Cn 1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34 |
~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine |
| 15295 | A1D8J CHEMBL446211 |
2 | C17 H19 N O3 | InChI=1S/C17H19NO3/c1-21- 17-9-12-6-7-18-15(14(12)1 0-16(17)20)8-11-2-4-13(19 )5-3-11/h2-5,9-10,15,18-2 0H,6-8H2,1H3/t15-/m0/s1; LVVKXRQZSRUVPY-HNNXBMFYSA-N |
COc1cc2c(cc1O)C(NCC2)Cc3ccc(cc3)O; COc1c c2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O; COc1cc2 c(cc1O)[C@@H](NCC2)Cc3ccc(cc3)O; COc1cc2 CCN[CH](Cc3ccc(O)cc3)c2cc1O |
(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol; Coclaurine |
| 15296 | A1D8K CHEMBL5172755 |
1 | C29 H46 N8 O | InChI=1S/C29H46N8O/c30-29 (31)35-18-6-11-27(36-22-2 6-10-4-5-17-34-26)28(38)3 7-21-24-14-12-23(13-15-24 )20-32-16-7-19-33-25-8-2- 1-3-9-25/h4-5,10,12-15,17 ,25,27,32-33,36H,1-3,6-9, 11,16,18-22H2,(H,37,38)(H 4,30,31,35)/t27-/m0/s1; AMGQQWNQWHMPHG-MHZLTWQESA-N |
NC(N)=NCCC[CH](NCc1ccccn1)C(=O)NCc2ccc(C NCCCNC3CCCCC3)cc2; c1ccnc(c1)CN[C@@H](CC CN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 ; NC(N)=NCCC[C@H](NCc1ccccn1)C(=O)NCc2cc c(CNCCCNC3CCCCC3)cc2; c1ccnc(c1)CNC(CCCN =C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 |
(2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide; HF51116 |
| 15297 | A1D8L CHEMBL518924 DB05501 |
1 | C21 H27 N5 | InChI=1S/C21H27N5/c22-12- 3-4-14-26(15-20-24-17-9-1 -2-10-18(17)25-20)19-11-5 -7-16-8-6-13-23-21(16)19/ h1-2,6,8-10,13,19H,3-5,7, 11-12,14-15,22H2,(H,24,25 )/t19-/m0/s1; WVLHHLRVNDMIAR-IBGZPJMESA-N |
NCCCCN(Cc1[nH]c2ccccc2n1)[C@H]3CCCc4cccn c34; NCCCCN(Cc1[nH]c2ccccc2n1)[CH]3CCCc4 cccnc34; c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3 CCCc4c3nccc4; c1ccc2c(c1)[nH]c(n2)CN(CCC CN)[C@H]3CCCc4c3nccc4 |
Mavorixafor; AMD-070 |
| 15298 | A1D8M CHEMBL5314955 DB19506 |
1 | C25 H26 F N3 O5 | InChI=1S/C25H26FN3O5/c1-3 -21(33-18-9-6-16(7-10-18) 22(31)15-4-5-15)25-28-23( 29-34-25)17-8-11-19(20(26 )12-17)24(32)27-14(2)13-3 0/h6-12,14-15,21,30H,3-5, 13H2,1-2H3,(H,27,32)/t14- ,21-/m1/s1; LRXRIKVDAVVQCP-SPLOXXLWSA-N |
CC[C@@H](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3) c4ccc(C(=O)N[C@H](C)CO)c(F)c4; CCC(c1nc( no1)c2ccc(c(c2)F)C(=O)NC(C)CO)Oc3ccc(cc3 )C(=O)C4CC4; CC[C@H](c1nc(no1)c2ccc(c(c2 )F)C(=O)N[C@H](C)CO)Oc3ccc(cc3)C(=O)C4CC 4; CC[CH](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3 )c4ccc(C(=O)N[CH](C)CO)c(F)c4 |
4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide; Firuglipel |
| 15299 | A1D8N | 2 | C17 H14 O5 | InChI=1S/C17H14O5/c1-20-1 4-6-3-10(8-16(14)21-2)7-1 3-12-5-4-11(18)9-15(12)22 -17(13)19/h3-9,18H,1-2H3/ b13-7+; KVUMHWNFQMXDHG-NTUHNPAUSA-N |
COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23; COc1ccc(cc1OC)C=C2C(=O)Oc3cc(O)ccc23; CO c1ccc(cc1OC)C=C2c3ccc(cc3OC2=O)O; COc1cc c(cc1OC)/C=C/2\c3ccc(cc3OC2=O)O |
(3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one |
| 15300 | A1D8O | 2 | C18 H16 O5 | InChI=1S/C18H16O5/c1-3-22 -17-9-11(4-7-15(17)21-2)8 -14-13-6-5-12(19)10-16(13 )23-18(14)20/h4-10,19H,3H 2,1-2H3/b14-8-; HEJMHLCXAFJBCY-ZSOIEALJSA-N |
CCOc1cc(ccc1OC)C=C2C(=O)Oc3cc(O)ccc23; C COc1cc(ccc1OC)C=C2c3ccc(cc3OC2=O)O; CCOc 1cc(ccc1OC)\C=C2/C(=O)Oc3cc(O)ccc23; CCO c1cc(ccc1OC)/C=C\2/c3ccc(cc3OC2=O)O |
(3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one |
| 15301 | A1D8P | 2 | C21 H18 F2 O5 | InChI=1S/C21H18F2O5/c22-2 1(23)28-17-8-5-12(10-19(1 7)26-14-3-1-2-4-14)9-16-1 5-7-6-13(24)11-18(15)27-2 0(16)25/h5-11,14,21,24H,1 -4H2/b16-9-; MKDZECMATKTJOB-SXGWCWSVSA-N |
Oc1ccc2c(OC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCC C4)c3)c1; c1cc(c(cc1/C=C\2/c3ccc(cc3OC2= O)O)OC4CCCC4)OC(F)F; Oc1ccc\2c(OC(=O)C\2 =C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1; c1cc(c (cc1C=C2c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F |
(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one |
| 15302 | A1D8Q | 2 | C21 H19 F2 N O4 | InChI=1S/C21H19F2NO4/c22- 21(23)28-18-8-5-12(10-19( 18)27-14-3-1-2-4-14)9-16- 15-7-6-13(25)11-17(15)24- 20(16)26/h5-11,14,21,25H, 1-4H2,(H,24,26)/b16-9-; YQSVXQQLXMURHB-SXGWCWSVSA-N |
c1cc(c(cc1C=C2c3ccc(cc3NC2=O)O)OC4CCCC4) OC(F)F; Oc1ccc2c(NC(=O)C2=Cc3ccc(OC(F)F) c(OC4CCCC4)c3)c1; Oc1ccc\2c(NC(=O)C\2=C\ c3ccc(OC(F)F)c(OC4CCCC4)c3)c1; c1cc(c(cc 1/C=C\2/c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F |
(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one |
| 15303 | A1D8R | 0 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c1-6(2 ,3-7)4(8)5(9)10/h4H,3,7-8 H2,1-2H3,(H,9,10)/t4-/m1/ s1; CCTPBLHNQLRMPA-SCSAIBSYSA-N |
CC(C)(CN)[C@H](N)C(O)=O; CC(C)(CN)C(C(=O )O)N; CC(C)(CN)[C@@H](C(=O)O)N; CC(C)(CN )[CH](N)C(O)=O |
(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid |
| 15304 | A1D8S | 0 | C8 H13 N3 O3 | InChI=1S/C8H13N3O3/c9-3-5 (10)1-4-2-6(8(13)14)11-7( 4)12/h3-6,9H,1-2,10H2,(H, 11,12)(H,13,14)/b9-3-/t4- ,5-,6-/m0/s1; XOIOGZLOYQIXIP-BWWWCELDSA-N |
C1C(C(=O)NC1C(=O)O)CC(C=N)N; [H]/N=C\[C@ H](C[C@H]1C[C@H](NC1=O)C(=O)O)N; N[C@@H] (C[C@H]1C[C@H](NC1=O)C(O)=O)C=N; N[CH](C [CH]1C[CH](NC1=O)C(O)=O)C=N |
(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid |
| 15305 | A1D8T | 1 | C30 H40 N6 O6 | InChI=1S/C30H40N6O6/c1-29 (2)15-32-25(38)20-11-17(2 4(37)34-20)10-18(12-31)33 -26(39)22-21-19(30(21,3)4 )13-36(22)27(40)23(29)35- 28(41)42-14-16-8-6-5-7-9- 16/h5-9,12,17-23,31H,10-1 1,13-15H2,1-4H3,(H,32,38) (H,33,39)(H,34,37)(H,35,4 1)/b31-12+/t17-,18-,19-,2 0-,21-,22-,23+/m0/s1; DJPAHHWHKANOFU-BXRCACEASA-N |
CC1(CNC(=O)C2CC(CC(NC(=O)C3C4C(C4(C)C)CN 3C(=O)C1NC(=O)OCc5ccccc5)C=N)C(=O)N2)C; [H]/N=C/[C@@H]1C[C@H]2C[C@@H](C(=O)NCC([ C@@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N1 )C4(C)C)NC(=O)OCc5ccccc5)(C)C)NC2=O; CC1 (C)CNC(=O)[C@@H]2C[C@H](C[C@H](NC(=O)[C@ @H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc 5ccccc5)C4(C)C)C=N)C(=O)N2; CC1(C)CNC(=O )[CH]2C[CH](C[CH](NC(=O)[CH]3[CH]4[CH](C N3C(=O)[CH]1NC(=O)OCc5ccccc5)C4(C)C)C=N) C(=O)N2 |
CG-1039 |
| 15306 | A1D8V CHEMBL439766 |
3 | C9 H11 Cl N2 O | InChI=1S/C9H11ClN2O/c10-9 -2-1-8(5-12-9)13-6-7-3-4- 11-7/h1-2,5,7,11H,3-4,6H2 /t7-/m0/s1; MKTAGSRKQIGEBH-ZETCQYMHSA-N |
Clc1ccc(OC[C@@H]2CCN2)cn1; c1cc(ncc1OC[C @@H]2CCN2)Cl; c1cc(ncc1OCC2CCN2)Cl; Clc1 ccc(OC[CH]2CCN2)cn1 |
5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine |
| 15307 | A1D8X CHEMBL3781694 |
2 | C10 H11 F N2 O | InChI=1S/C10H11FN2O/c1-6- 7(3-2-4-8(6)11)9-5-14-10( 12)13-9/h2-4,9H,5H2,1H3,( H2,12,13)/t9-/m1/s1; IOHOUWIYOVWGHV-SECBINFHSA-N |
Cc1c(F)cccc1[C@H]2COC(=N2)N; Cc1c(F)cccc 1[CH]2COC(=N2)N; Cc1c(cccc1F)[C@H]2COC(= N2)N; Cc1c(cccc1F)C2COC(=N2)N |
(4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine |
| 15308 | A1D8Y CHEMBL3187503 DB12627 |
1 | C23 H28 N4 O4 S | InChI=1S/C23H28N4O4S/c1-1 6(2)22-25-23(31-26-22)27- 12-10-17(11-13-27)15-30-1 9-6-9-21(24-14-19)18-4-7- 20(8-5-18)32(3,28)29/h4-9 ,14,16-17H,10-13,15H2,1-3 H3; AYJRTVVIBJSSKN-UHFFFAOYSA-N |
CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4cc c(cc4)[S](C)(=O)=O; CC(C)c1nc(on1)N2CCC( CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C |
GSK-1292263 |
| 15309 | A1D8Z | 4 | C8 H5 F6 N | InChI=1S/C8H5F6N/c9-7(10, 11)4-1-5(8(12,13)14)3-6(1 5)2-4/h1-3H,15H2; CDIDGWDGQGVCIB-UHFFFAOYSA-N |
Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F; c1c(cc(cc 1C(F)(F)F)N)C(F)(F)F |
3,5-bis(trifluoromethyl)aniline; 3,5-Di(trifluoromethyl)aniline |
| 15310 | A1D90 | 3 | C22 H34 O6 | InChI=1S/C22H34O6/c1-5-6- 16-18(25)12-21(26)27-20(1 6)11-17(24)14(2)7-8-19-15 (3)13-22(4,28-19)9-10-23/ h7,15-16,19-20,23H,5-6,8- 13H2,1-4H3/b14-7+/t15-,16 -,19-,20+,22+/m0/s1; MVJVJKSGEMISOL-KHRHQXNTSA-N |
CCC[CH]1[CH](CC(=O)C(C)=CC[CH]2O[C](C)(C CO)C[CH]2C)OC(=O)CC1=O; CCCC1C(OC(=O)CC1 =O)CC(=O)C(=CCC2C(CC(O2)(C)CCO)C)C; CCC[ C@@H]1[C@H](OC(=O)CC1=O)CC(=O)/C(=C/C[C@ H]2[C@H](C[C@@](O2)(C)CCO)C)/C; CCC[C@@H ]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@](C)( CCO)C[C@@H]2C)OC(=O)CC1=O |
(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{S})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione |
| 15311 | A1D91 | 1 | C22 H34 O6 | InChI=1S/C22H34O6/c1-5-6- 16-18(25)12-21(26)27-20(1 6)11-17(24)14(2)7-8-19-15 (3)13-22(4,28-19)9-10-23/ h7,15-16,19-20,23H,5-6,8- 13H2,1-4H3/b14-7+/t15-,16 -,19-,20+,22-/m0/s1; MVJVJKSGEMISOL-HXEGTYTISA-N |
CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O [C@@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O; CCC[ CH]1[CH](CC(=O)C(C)=CC[CH]2O[C](C)(CCO)C [CH]2C)OC(=O)CC1=O; CCCC1C(OC(=O)CC1=O)C C(=O)C(=CCC2C(CC(O2)(C)CCO)C)C; CCC[C@@H ]1[C@H](OC(=O)CC1=O)CC(=O)/C(=C/C[C@H]2[ C@H](C[C@](O2)(C)CCO)C)/C |
(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{R})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione |
| 15312 | A1D92 | 8 | C3 H2 N4 O2 S | InChI=1S/C3H2N4O2S/c4-7-2 (9)1(8)5-6-3(7)10/h4H2; XSWNQPGETDYNIH-UHFFFAOYSA-N |
NN1C(=S)N=NC(=O)C1=O; C1(=O)C(=O)N(C(=S) N=N1)N |
4-azanyl-3-sulfanylidene-1,2,4-triazine-5,6-dione |
| 15313 | A1D93 | 12 | C14 H13 N3 O2 S | InChI=1S/C14H13N3O2S/c18- 20(19,9-11-4-2-1-3-5-11)1 7-12-6-7-13-14(8-12)16-10 -15-13/h1-8,10,17H,9H2,(H ,15,16); XOKIPUOFVAXWHS-UHFFFAOYSA-N |
c1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)[nH]cn3; O=[S](=O)(Cc1ccccc1)Nc2ccc3nc[nH]c3c2 |
N-(1H-benzo[d]imidazol-5-yl)-1-phenylmethanesulfonamide |
| 15314 | A1D94 | 1 | C8 H10 N6 O3 | InChI=1S/C8H10N6O3/c9-7-6 (14(16)17-13-7)8(15)11-2- 1-5-3-10-4-12-5/h3-4H,1-2 H2,(H2,9,13)(H,10,12)(H,1 1,15); GJRNIMNAEDELEP-UHFFFAOYSA-N |
Nc1no[n+]([O-])c1C(=O)NCCc2c[nH]cn2; c1c (nc[nH]1)CCNC(=O)c2c(no[n+]2[O-])N |
4-azanyl-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-2-oxidanidyl-1,2,5-oxadiazol-2-ium-3-carboxamide; STK779818 |
| 15315 | A1D95 | 1 | C22 H22 F N5 O2 | InChI=1S/C22H22FN5O2/c1-1 2-19(13(2)28(3)27-12)18-7 -15(30-10-14-8-29-9-14)6- 17(20(18)23)16-4-5-24-22- 21(16)25-11-26-22/h4-7,11 ,14H,8-10H2,1-3H3,(H,24,2 5,26); JUMXBRHFDXULAH-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)c2cc(cc(c2F)c3ccnc4c3[nH ]cn4)OCC5COC5; Cn1nc(C)c(c1C)c2cc(OCC3CO C3)cc(c2F)c4ccnc5nc[nH]c45 |
7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine |
| 15316 | A1D96 CHEMBL4779280 |
4 | C19 H17 N3 O2 S2 | InChI=1S/C19H17N3O2S2/c1- 12(2)26(23,24)14-4-5-16-1 5(10-14)17(7-8-20-16)22-1 3-3-6-19-18(9-13)21-11-25 -19/h3-12H,1-2H3,(H,20,22 ); ZCDBTQNFAPKACC-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c (c3)ncs4; CC(C)[S](=O)(=O)c1ccc2nccc(Nc3 ccc4scnc4c3)c2c1 |
~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine; GSK'872 |
| 15317 | A1D97 | 5 | C24 H25 N3 O2 S2 | InChI=1S/C24H25N3O2S2/c1- 15(2)31(28,29)18-8-9-20-1 9(14-18)21(11-12-25-20)26 -17-7-10-23-22(13-17)27-2 4(30-23)16-5-3-4-6-16/h7- 16H,3-6H2,1-2H3,(H,25,26); PVKIFNZMYGMWPD-UHFFFAOYSA-N |
CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4sc(nc4 c3)C5CCCC5)c2c1; CC(C)S(=O)(=O)c1ccc2c(c 1)c(ccn2)Nc3ccc4c(c3)nc(s4)C5CCCC5 |
2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine |
| 15318 | A1D98 | 2 | C13 H13 N O3 | InChI=1S/C13H13NO3/c1-3-1 0-4-6-11(7-5-10)14-12(15) 8-9-13(16)17-2/h1,4-7H,8- 9H2,2H3,(H,14,15); HMVIXCAGQZCUNY-UHFFFAOYSA-N |
COC(=O)CCC(=O)Nc1ccc(cc1)C#C | methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate |
| 15319 | A1D99 CHEMBL395358 |
2 | C21 H17 N3 O | InChI=1S/C21H17N3O/c1-14- 5-7-16(25)13-20(14)24-19- 9-11-23-21-12-15(6-8-17(1 9)21)18-4-2-3-10-22-18/h2 -13,25H,1H3,(H,23,24); BKDBTNDUTIFYHL-UHFFFAOYSA-N |
Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4ccccn4; C c1ccc(cc1Nc2ccnc3c2ccc(c3)c4ccccn4)O |
4-methyl-3-[(7-pyridin-2-ylquinolin-4-yl)amino]phenol |
| 15320 | A1D9A CHEMBL4459627 |
6 | C25 H26 Cl2 N4 O3 S | InChI=1S/C25H26Cl2N4O3S/c 1-14-13-20(21(15-4-8-17(2 6)9-5-15)16-6-10-18(27)11 -7-16)35-22(14)23(32)31-1 9(24(33)34)3-2-12-30-25(2 8)29/h4-11,13,19,21H,2-3, 12H2,1H3,(H,31,32)(H,33,3 4)(H4,28,29,30)/t19-/m0/s 1; OHRIKWUZKGNQKQ-IBGZPJMESA-N |
Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O) C(c2ccc(cc2)Cl)c3ccc(cc3)Cl; Cc1cc(sc1C( =O)N[C@@H](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl) cc2)c3ccc(Cl)cc3; Cc1cc(sc1C(=O)NC(CCCN= C(N)N)C(=O)O)C(c2ccc(cc2)Cl)c3ccc(cc3)Cl ; Cc1cc(sc1C(=O)N[CH](CCCN=C(N)N)C(O)=O) C(c2ccc(Cl)cc2)c3ccc(Cl)cc3 |
(2~{S})-5-[bis(azanyl)methylideneamino]-2-[[5-[bis(4-chlorophenyl)methyl]-3-methyl-thiophen-2-yl]carbonylamino]pentanoic acid; JR14a |
| 15321 | A1D9C | 2 | C18 H23 Cl N8 O5 S | InChI=1S/C18H23ClN8O5S/c1 9-18-25-14(20)11-15(26-18 )27(7-24-11)16-13(29)12(2 8)10(32-16)5-33-2-1-22-9( 17(30)31)3-8-4-21-6-23-8/ h4,6-7,9-10,12-13,16,22,2 8-29H,1-3,5H2,(H,21,23)(H ,30,31)(H2,20,25,26)/t9-, 10+,12-,13-,16?/m1/s1; JLQQSEYELKTFRD-DZTHZORUSA-N |
Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CSCCN[CH] (Cc4c[nH]cn4)C(O)=O)[CH](O)[CH]3O; Nc1nc (Cl)nc2n(cnc12)[C@H]3O[C@@H](CSCCN[C@H]( Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O; c1c (nc[nH]1)CC(C(=O)O)NCCSCC2C(C(C(O2)n3cnc 4c3nc(nc4N)Cl)O)O; c1c(nc[nH]1)C[C@@H](C (=O)O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2) n3cnc4c3nc(nc4N)Cl)O)O |
(2S)-2-[2-[[(2S,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1H-imidazol-4-yl)propanoic acid |
| 15322 | A1D9D CHEMBL285932 |
1 | C22 H21 Cl2 I N4 O | InChI=1S/C22H21Cl2IN4O/c1 -14-20(22(30)27-28-11-3-2 -4-12-28)26-29(19-10-7-16 (23)13-18(19)24)21(14)15- 5-8-17(25)9-6-15/h5-10,13 H,2-4,11-12H2,1H3,(H,27,3 0); BUZAJRPLUGXRAB-UHFFFAOYSA-N |
Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl) c4ccc(cc4)I; Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3 ccc(I)cc3)C(=O)NN4CCCCC4 |
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-carboxamide |
| 15323 | A1D9E | 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-LGNGRQRGSA-N |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C (C(C(C1O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O) OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C([C@ H]([C@@H]1O)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; CCCCCCCCCCCCCC CC(=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 |
[(2~{R})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate |
| 15324 | A1D9F | 1 | C23 H28 F N O3 S2 | InChI=1S/C23H28FNO3S2/c1- 25(16-23(24)13-7-4-8-14-2 3)22(26)19-12-11-17(15-21 (19)30(3,27)28)18-9-5-6-1 0-20(18)29-2/h5-6,9-12,15 H,4,7-8,13-14,16H2,1-3H3; PAFGSEZHUCSUMW-UHFFFAOYSA-N |
CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c( c2)[S](C)(=O)=O; CN(CC1(CCCCC1)F)C(=O)c2 ccc(cc2S(=O)(=O)C)c3ccccc3SC |
~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide |
| 15325 | A1D9G CHEMBL101165 |
1 | C12 H12 N2 | InChI=1S/C12H12N2/c1-9-3- 5-13-11(7-9)12-8-10(2)4-6 -14-12/h3-8H,1-2H3; NBPGPQJFYXNFKN-UHFFFAOYSA-N |
Cc1ccnc(c1)c2cc(ccn2)C; Cc1ccnc(c1)c2cc( C)ccn2 |
4-methyl-2-(4-methylpyridin-2-yl)pyridine |
| 15326 | A1D9H | 1 | C27 H41 N5 O5 | InChI=1S/C27H41N5O5/c1-26 (2,3)21(32-25(36)37-27(4, 5)6)24(35)31-20(14-17-10- 8-7-9-11-17)23(34)30-19(1 6-28)15-18-12-13-29-22(18 )33/h7-11,16,18-21,28H,12 -15H2,1-6H3,(H,29,33)(H,3 0,34)(H,31,35)(H,32,36)/b 28-16+/t18-,19+,20+,21-/m 1/s1; YWXGXHNDBCVDDN-NFIWZKORSA-N |
[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H ](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)O C(C)(C)C; CC(C)(C)C(C(=O)NC(Cc1ccccc1)C( =O)NC(CC2CCNC2=O)C=N)NC(=O)OC(C)(C)C; CC (C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc 1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)( C)C; CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1c cccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)( C)C |
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
| 15327 | A1D9I | 1 | C16 H12 F N O3 S | InChI=1S/C16H12FNO3S/c17- 12-3-1-2-10-11(7-18-16(10 )12)9-6-14(22-8-9)13(19)4 -5-15(20)21/h1-3,6-8,18H, 4-5H2,(H,20,21); RRFCNGVALXBCPS-UHFFFAOYSA-N |
OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc2 3; c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CC C(=O)O |
4-[4-(7-fluoranyl-1H-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid; SCHEMBL23330381 |
| 15328 | A1D9K | 4 | C32 H30 N6 O3 | InChI=1S/C32H30N6O3/c33-1 9-21-6-8-22(9-7-21)23-10- 12-27(13-11-23)38-20-26(3 6-37-38)18-29(30(40)34-25 -16-28(39)17-25)35-31(41) 32(14-15-32)24-4-2-1-3-5- 24/h1-13,20,25,28-29,39H, 14-18H2,(H,34,40)(H,35,41 )/t25-,28+,29-/m0/s1; LVSHHZHUWFBHGX-OYFGVDPJSA-N |
O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c 3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc ccc6; c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3c n(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC (C6)O; c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn 3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6) O; O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c 3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc ccc6 |
~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide |
| 15329 | A1D9M | 4 | C22 H29 F N4 O4 | InChI=1S/C22H29FN4O4/c1-3 -16-13-27(22(31)24-20(16) 29)12-15-5-6-19(23)18(11- 15)21(30)26-9-8-25(4-2)17 (14-26)7-10-28/h5-6,11,13 ,17,28H,3-4,7-10,12,14H2, 1-2H3,(H,24,29,31)/t17-/m 0/s1; LLSYINGLAVMEEM-KRWDZBQOSA-N |
CCC1=CN(C(=O)NC1=O)Cc2ccc(c(c2)C(=O)N3CC N([C@@H](C3)CCO)CC)F; CCC1=CN(C(=O)NC1=O )Cc2ccc(c(c2)C(=O)N3CCN(C(C3)CCO)CC)F; C CN1CCN(C[CH]1CCO)C(=O)c2cc(CN3C=C(CC)C(= O)NC3=O)ccc2F; CCN1CCN(C[C@H]1CCO)C(=O)c 2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F |
5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione |
| 15330 | A1D9O | 0 | C5 H9 N O4 | InChI=1S/C5H9NO4/c7-2-1-6 -3(4(2)8)5(9)10/h2-4,6-8H ,1H2,(H,9,10)/t2-,3-,4+/m 0/s1; HWNGLKPRXKKTPK-YVZJFKFKSA-N |
C1C(C(C(N1)C(=O)O)O)O; O[C@H]1CN[C@@H]([ C@@H]1O)C(O)=O; C1[C@@H]([C@H]([C@H](N1) C(=O)O)O)O; O[CH]1CN[CH]([CH]1O)C(O)=O |
(2~{S},3~{S},4~{S})-3,4-bis(oxidanyl)pyrrolidine-2-carboxylic acid |
| 15331 | A1D9Q | 2 | C11 H9 Cl2 N O | InChI=1S/C11H9Cl2NO/c1-6- 2-3-8-7(4-6)10(9(15)14-8) 5-11(10,12)13/h2-4H,5H2,1 H3,(H,14,15)/t10-/m0/s1; ZLVLBGNQLFDEAB-JTQLQIEISA-N |
Cc1ccc2c(c1)[C@@]3(CC3(Cl)Cl)C(=O)N2; Cc 1ccc2NC(=O)[C]3(CC3(Cl)Cl)c2c1; Cc1ccc2c (c1)C3(CC3(Cl)Cl)C(=O)N2; Cc1ccc2NC(=O)[ C@]3(CC3(Cl)Cl)c2c1 |
(3~{S})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{H}-indole-3,2'-cyclopropane]-2-one |
| 15332 | A1D9R | 2 | C22 H24 N4 O4 | InChI=1S/C22H24N4O4/c1-14 -17(15-7-4-3-5-8-15)9-6-1 0-18(14)25-22-24-16(11-20 (26-22)30-2)12-23-19(13-2 7)21(28)29/h3-11,19,23,27 H,12-13H2,1-2H3,(H,28,29) (H,24,25,26)/t19-/m0/s1; QSHNMTVUJAVARU-IBGZPJMESA-N |
COc1cc(CN[C@@H](CO)C(O)=O)nc(Nc2cccc(c2C )c3ccccc3)n1; COc1cc(CN[CH](CO)C(O)=O)nc (Nc2cccc(c2C)c3ccccc3)n1; Cc1c(cccc1Nc2n c(cc(n2)OC)CNC(CO)C(=O)O)c3ccccc3; Cc1c( cccc1Nc2nc(cc(n2)OC)CN[C@@H](CO)C(=O)O)c 3ccccc3 |
(2~{S})-2-[[6-methoxy-2-[(2-methyl-3-phenyl-phenyl)amino]pyrimidin-4-yl]methylamino]-3-oxidanyl-propanoic acid |
| 15333 | A1D9S CHEMBL20489 DB18819 |
1 | C4 H9 N3 O2 | InChI=1S/C4H9N3O2/c5-4(6) 7-2-1-3(8)9/h1-2H2,(H,8,9 )(H4,5,6,7); KMXXSJLYVJEBHI-UHFFFAOYSA-N |
C(CNC(=N)N)C(=O)O; NC(=N)NCCC(O)=O; [H]/ N=C(\N)/NCCC(=O)O |
3-carbamimidamidopropanoic acid; beta-Guanidinopropionic acid; Guanidinopropionic acid; ompenaclid |
| 15334 | A1D9T | 4 | C9 H13 N O5 S | InChI=1S/C9H13NO5S/c1-15- 9(12)3-2-8(11)10-7-4-5-16 (13,14)6-7/h2-3,7H,4-6H2, 1H3,(H,10,11)/b3-2-; QELSDPDIUZGTDI-IHWYPQMZSA-N |
COC(=O)/C=C/C(=O)N[C@@H]1CC[S](=O)(=O)C1 ; COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1; COC(= O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1; COC(=O) /C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1 |
methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate |
| 15335 | A1D9U | 2 | C12 H19 N O5 S | InChI=1S/C12H19NO5S/c1-9( 2)7-18-12(15)4-3-11(14)13 -10-5-6-19(16,17)8-10/h3- 4,9-10H,5-8H2,1-2H3,(H,13 ,14)/b4-3-; FCRDTNJXBJITIJ-ARJAWSKDSA-N |
CC(C)COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1; CC (C)COC(=O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1; CC(C)COC(=O)\C=C\C(=O)N[C@@H]1CC[S](=O) (=O)C1; CC(C)COC(=O)/C=C/C(=O)N[C@@H]1CC S(=O)(=O)C1 |
2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate |
| 15336 | A1D9W | 2 | C8 H9 Cl N4 O4 S | InChI=1S/C8H9ClN4O4S/c9-8 -10-3-6(13(14)15)7(12-8)1 1-5-1-2-18(16,17)4-5/h3,5 H,1-2,4H2,(H,10,11,12)/t5 -/m1/s1; PIOPFRGKOMYGFX-RXMQYKEDSA-N |
c1c(c(nc(n1)Cl)N[C@@H]2CCS(=O)(=O)C2)[N+ ](=O)[O-]; [O-][N+](=O)c1cnc(Cl)nc1N[CH] 2CC[S](=O)(=O)C2; [O-][N+](=O)c1cnc(Cl)n c1N[C@@H]2CC[S](=O)(=O)C2; c1c(c(nc(n1)C l)NC2CCS(=O)(=O)C2)[N+](=O)[O-] |
~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine |
| 15337 | A1D9X | 2 | C13 H19 Cl N4 O4 S | InChI=1S/C13H19ClN4O4S/c1 -13(2,3)8-17(9-4-5-23(21, 22)7-9)11-10(18(19)20)6-1 5-12(14)16-11/h6,9H,4-5,7 -8H2,1-3H3/t9-/m1/s1; FDTNEVLKLGWAGU-SECBINFHSA-N |
CC(C)(C)CN(c1c(cnc(n1)Cl)[N+](=O)[O-])[C @@H]2CCS(=O)(=O)C2; CC(C)(C)CN(c1c(cnc(n 1)Cl)[N+](=O)[O-])C2CCS(=O)(=O)C2; CC(C) (C)CN([CH]1CC[S](=O)(=O)C1)c2nc(Cl)ncc2[ N+]([O-])=O; CC(C)(C)CN([C@@H]1CC[S](=O) (=O)C1)c2nc(Cl)ncc2[N+]([O-])=O |
~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine |
| 15338 | A1D9Y CHEMBL180101 DB12395 |
1 | C19 H23 N O3 | InChI=1S/C19H23NO3/c1-2-2 1-16-10-6-7-11-17(16)23-1 9(15-8-4-3-5-9-15)18-14-2 0-12-13-22-18/h3-11,18-20 H,2,12-14H2,1H3/t18-,19-/ m0/s1; CBQGYUDMJHNJBX-OALUTQOASA-N |
CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3 ; CCOc1ccccc1OC(c2ccccc2)C3CNCCO3; CCOc1 ccccc1O[C@@H](c2ccccc2)[C@@H]3CNCCO3; CC Oc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3 |
(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; Esreboxetine |
| 15339 | A1D9Z | 2 | C22 H34 O6 | InChI=1S/C22H34O6/c1-5-6- 17-20(26)13-22(27)28-21(1 7)12-19(25)15(3)7-8-18(24 )16(4)11-14(2)9-10-23/h7, 9,13,16-18,21,23-24,26H,5 -6,8,10-12H2,1-4H3/b14-9+ ,15-7+/t16-,17-,18-,21+/m 0/s1; UCBTXUVTSVSRBB-MHZDCPSDSA-N |
CCC[C@@H]1[C@@H](CC(=O)/C(C)=C/C[C@H](O) [C@@H](C)C/C(C)=C/CO)OC(=O)C=C1O; CCCC1C (OC(=O)C=C1O)CC(=O)C(=CCC(C(C)CC(=CCO)C) O)C; CCC[CH]1[CH](CC(=O)C(C)=CC[CH](O)[C H](C)CC(C)=CCO)OC(=O)C=C1O; CCC[C@@H]1[C @H](OC(=O)C=C1O)CC(=O)/C(=C/C[C@@H]([C@@ H](C)C/C(=C/CO)/C)O)/C |
(2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one |
| 15340 | A1DAY | 1 | C17 H16 N4 S | InChI=1S/C17H16N4S/c1-2-3 -5-12-6-7-14-15(10-12)22- 17(20-14)13-11-19-21-9-4- 8-18-16(13)21/h4,6-11H,2- 3,5H2,1H3; MPHXQBLGFPDSDO-UHFFFAOYSA-N |
CCCCc1ccc2nc(sc2c1)c3cnn4cccnc34; CCCCc1 ccc2nc(sc2c1)c1cnn2cccnc21; CCCCc1ccc2c( c1)sc(n2)c3cnn4c3nccc4 |
(8S)-3-(6-butyl-1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine |
| 15341 | A1E DB04614 ZINC000012504437 |
1 | C32 H44 N4 O | InChI=1S/C32H44N4O/c37-31 -21-20-24-27(18-13-19-28( 24)36-31)33-22-11-5-3-1-2 -4-6-12-23-34-32-25-14-7- 9-16-29(25)35-30-17-10-8- 15-26(30)32/h7,9,14,16,20 -21,27,33H,1-6,8,10-13,15 ,17-19,22-23H2,(H,34,35)( H,36,37)/t27-/m1/s1; ROTFGKJJMRTWBD-HHHXNRCGSA-N |
c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C @@H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3 c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O )N5; O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCC CCCNc3c4CCCCc4nc5ccccc35; O=C1NC2=C(C=C1 )[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5cccc c35; O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c 5ccccc5nc4c3CCCC4 |
(5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE; (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE; (R)-TACRINE(10)-HUPYRIDONE |
| 15342 | A1E02 | 4 | C15 H8 F6 N2 O2 | InChI=1S/C15H8F6N2O2/c16- 14(17,18)7-1-3-10-9(5-7)2 2-13(25)23(10)11-6-8(15(1 9,20)21)2-4-12(11)24/h1-6 ,24H,(H,22,25); YLFMCMWKHSDUCT-UHFFFAOYSA-N |
c1cc2c(cc1C(F)(F)F)NC(=O)N2c3cc(ccc3O)C( F)(F)F; Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F )(F)F)C(F)(F)F |
3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one |
| 15343 | A1E06 | 4 | C38 H60 O12 | InChI=1S/C38H60O12/c1-18( 2)19(3)34(5)13-14-36(7)21 -9-10-25-35(6)17-47-33(46 )38(25,22(21)11-12-37(36, 8)29(34)31(44)45)15-23(48 -20(4)40)30(35)50-32-28(4 3)27(42)26(41)24(16-39)49 -32/h11,18-19,21,23-30,32 -33,39,41-43,46H,9-10,12- 17H2,1-8H3,(H,44,45)/t19- ,21+,23-,24-,25+,26-,27+, 28-,29-,30+,32+,33-,34-,3 5-,36-,37+,38+/m1/s1; IAOFPTKYKOAKGZ-GHUTVYTFSA-N |
C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H ]4[C@]5(CO[C@H]([C@]4(C3=CC[C@]2([C@@H]1 C(=O)O)C)C[C@H]([C@@H]5O[C@H]6[C@@H]([C@ H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)C) C)C; CC(C)[CH](C)[C]1(C)CC[C]2(C)[CH]3CC [CH]4[C]5(C)CO[CH](O)[C]4(C[CH](OC(C)=O) [CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O )C3=CC[C]2(C)[CH]1C(O)=O; CC(C)[C@@H](C) [C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5( C)CO[C@@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@ H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C @H]6O)C3=CC[C@@]2(C)[C@@H]1C(O)=O; CC(C) C(C)C1(CCC2(C3CCC4C5(COC(C4(C3=CCC2(C1C( =O)O)C)CC(C5OC6C(C(C(C(O6)CO)O)O)O)OC(=O )C)O)C)C)C |
Enfumafungin |
| 15344 | A1E1C | 1 | C24 H29 Cl N7 O4 P | InChI=1S/C24H29ClN7O4P/c1 -30-9-11-31(12-10-30)19-1 4-21(36-2)18(13-20(19)32( 33)34)28-24-26-15-16(25)2 3(29-24)27-17-7-5-6-8-22( 17)37(3,4)35/h5-8,13-15H, 9-12H2,1-4H3,(H2,26,27,28 ,29); JPGNRNMUXAFODV-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc (c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC; COc1cc(N 2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P] (C)(C)=O)n3)[N+]([O-])=O |
5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine |
| 15345 | A1E1G | 6 | C23 H22 Br N3 O4 S | InChI=1S/C23H22BrN3O4S/c2 4-16-22(28)25-14-13-17-9- 11-21(12-10-17)32(30,31)2 7-23(29)26-20-8-4-7-19(15 -20)18-5-2-1-3-6-18/h1-12 ,15H,13-14,16H2,(H,25,28) (H2,26,27,29); WHYCOKOSAWMNJL-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc(c2)NC(=O)NS(=O)(=O)c3cc c(cc3)CCNC(=O)CBr; BrCC(=O)NCCc1ccc(cc1) [S](=O)(=O)NC(=O)Nc2cccc(c2)c3ccccc3 |
2-bromanyl-~{N}-[2-[4-[(3-phenylphenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide |
| 15346 | A1E1J | 3 | C15 H9 Br Cl N O2 S | InChI=1S/C15H9BrClNO2S/c1 6-11-7-8(17)6-10-12(14(15 (19)20)21-13(10)11)18-9-4 -2-1-3-5-9/h1-7,18H,(H,19 ,20); OCWRDSJSPCXCEU-UHFFFAOYSA-N |
OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3; c1 ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl |
7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid |
| 15347 | A1E1K | 2 | C12 H9 Cl N2 O3 | InChI=1S/C12H9ClN2O3/c13- 7-3-6-4-9(12(17)18)15-2-1 -10(16)14-8(5-7)11(6)15/h 3-5H,1-2H2,(H,14,16)(H,17 ,18); HGYKKLWOPKBBFG-UHFFFAOYSA-N |
OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23; c1c2c c(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O |
6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid |
| 15348 | A1E1M | 3 | C9 H5 Br Cl N O2 | InChI=1S/C9H5BrClNO2/c10- 6-3-5(11)1-4-2-7(9(13)14) 12-8(4)6/h1-3,12H,(H,13,1 4); GYDTYDQJHCQVAW-UHFFFAOYSA-N |
OC(=O)c1[nH]c2c(Br)cc(Cl)cc2c1; c1c2cc([ nH]c2c(cc1Cl)Br)C(=O)O |
7-bromanyl-5-chloranyl-1~{H}-indole-2-carboxylic acid |
| 15349 | A1E26 | 2 | C36 H51 N O11 | InChI=1S/C36H51NO11/c1-19 -6-11-26-31(3,40)35(43)25 (17-37(26)16-19)33(42)18- 34-24(32(33,41)15-27(35)3 8)10-9-23-30(34,2)13-12-2 8(36(23,44)48-34)47-29(39 )20-7-8-21(45-4)22(14-20) 46-5/h7-8,14,19,23-28,38, 40-44H,6,9-13,15-18H2,1-5 H3/t19-,23-,24-,25-,26-,2 7-,28-,30-,31+,32+,33+,34 +,35-,36-/m0/s1; FVECELJHCSPHKY-YFUMOZOISA-N |
CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C 1)O)OC6(C(CC7)OC(=O)c8ccc(c(c8)OC)OC)O)C )O)O)O)(C)O; COc1ccc(cc1OC)C(=O)O[CH]2CC [C]3(C)[CH]4CC[CH]5[C]6(O)C[CH](O)[C]7(O )[CH](CN8C[CH](C)CC[CH]8[C]7(C)O)[C]6(O) C[C]35O[C]24O; COc1ccc(cc1OC)C(=O)O[C@H] 2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H ](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H] 8[C@@]7(C)O)[C@]6(O)C[C@]35O[C@]24O; C[C @H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@ @H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN 2C1)O)O[C@@]6([C@H](CC7)OC(=O)c8ccc(c(c8 )OC)OC)O)C)O)O)O)(C)O |
Veratridine |
| 15350 | A1E2R | 1 | C6 H9 N O4 S | InChI=1S/C6H9NO4S/c1-11-6 (8)7-5-2-3-12(9,10)4-5/h2 -3,5H,4H2,1H3,(H,7,8)/t5- /m0/s1; OGNGKUHXSBUSPY-YFKPBYRVSA-N |
COC(=O)N[C@@H]1C[S](=O)(=O)C=C1; COC(=O) N[CH]1C[S](=O)(=O)C=C1; COC(=O)N[C@@H]1C S(=O)(=O)C=C1; COC(=O)NC1CS(=O)(=O)C=C1 |
methyl N-[(3S)-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]carbamate |
| 15351 | A1E46 | 4 | C17 H17 F3 N4 O2 | InChI=1S/C17H17F3N4O2/c1- 2-12(9-3-5-10(6-4-9)17(18 ,19)20)22-16(26)14-11-7-8 -21-15(25)13(11)23-24-14/ h3-6,12H,2,7-8H2,1H3,(H,2 1,25)(H,22,26)(H,23,24)/t 12-/m0/s1; ABWGCLJAERQLEF-LBPRGKRZSA-N |
CC[CH](NC(=O)c1[nH]nc2C(=O)NCCc12)c3ccc( cc3)C(F)(F)F; CC[C@H](NC(=O)c1[nH]nc2C(= O)NCCc12)c3ccc(cc3)C(F)(F)F; CCC(c1ccc(c c1)C(F)(F)F)NC(=O)c2c3c(n[nH]2)C(=O)NCC3 ; CC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2c3 c(n[nH]2)C(=O)NCC3 |
7-oxidanylidene-~{N}-[(1~{S})-1-[4-(trifluoromethyl)phenyl]propyl]-2,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide |
| 15352 | A1E4N | 1 | C24 H20 Cl N O5 S | InChI=1S/C24H20ClNO5S/c25 -20-6-1-17(2-7-20)19-5-10 -22(24(27)28)23(15-19)26- 32(29,30)21-8-3-16(4-9-21 )18-11-13-31-14-12-18/h1- 11,15,26H,12-14H2,(H,27,2 8); HKESLHOABGRIEI-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3= CCOCC3)c4ccc(Cl)cc4; c1cc(ccc1c2ccc(c(c2 )NS(=O)(=O)c3ccc(cc3)C4=CCOCC4)C(=O)O)Cl |
4-(4-chlorophenyl)-2-[[4-(3,6-dihydro-2~{H}-pyran-4-yl)phenyl]sulfonylamino]benzoic acid |
| 15353 | A1E4O | 3 | C11 H9 Br Cl N O3 S | InChI=1S/C11H9BrClNO3S/c1 2-7-4-5(13)3-6-8(14-1-2-1 5)10(11(16)17)18-9(6)7/h3 -4,14-15H,1-2H2,(H,16,17); GRAAHUIYJSJKCJ-UHFFFAOYSA-N |
c1c(cc(c2c1c(c(s2)C(=O)O)NCCO)Br)Cl; OCC Nc1c(sc2c(Br)cc(Cl)cc12)C(O)=O |
7-bromanyl-5-chloranyl-3-(2-hydroxyethylamino)-1-benzothiophene-2-carboxylic acid |
| 15354 | A1E4P | 3 | C10 H8 Cl N O2 | InChI=1S/C10H8ClNO2/c1-5- 7-4-6(11)2-3-8(7)12-9(5)1 0(13)14/h2-4,12H,1H3,(H,1 3,14); LSDWHXDEMCMQHP-UHFFFAOYSA-N |
Cc1c([nH]c2ccc(Cl)cc12)C(O)=O; Cc1c2cc(c cc2[nH]c1C(=O)O)Cl |
5-chloranyl-3-methyl-1~{H}-indole-2-carboxylic acid |
| 15355 | A1E4Q | 1 | C25 H18 Cl N5 O2 S | InChI=1S/C25H18ClN5O2S/c2 6-21-11-6-19(7-12-21)20-1 0-15-23(25-27-30-31-28-25 )24(16-20)29-34(32,33)22- 13-8-18(9-14-22)17-4-2-1- 3-5-17/h1-16,29H,(H,27,28 ,30,31); KBGKPMOGQFOILI-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3c 4[nH]nnn4)c5ccc(cc5)Cl; Clc1ccc(cc1)c2cc c(c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2)c5 [nH]nnn5 |
~{N}-[5-(4-chlorophenyl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-4-phenyl-benzenesulfonamide |
| 15356 | A1E4R | 2 | C13 H9 Cl O2 | InChI=1S/C13H9ClO2/c14-12 -7-5-10(6-8-12)9-1-3-11(4 -2-9)13(15)16/h1-8H,(H,15 ,16); FIMRRWLTRBEAOM-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(cc2)Cl)C(=O)O; OC(=O)c1cc c(cc1)c2ccc(Cl)cc2 |
4-(4-chlorophenyl)benzoic acid |
| 15357 | A1E5A | 2 | C16 H11 Cl F N5 O | InChI=1S/C16H11ClFN5O/c1- 6-4-10-12(15(17)21-6)11(1 3(19)16(24)22-10)7-2-3-9( 18)14-8(7)5-20-23-14/h2-5 H,19H2,1H3,(H,20,23)(H,22 ,24); CUNCXCTTWGBCLJ-UHFFFAOYSA-N |
Cc1cc2c(c(n1)Cl)C(=C(C(=O)N2)N)c3ccc(c4c 3c[nH]n4)F; Cc1cc2NC(=O)C(=C(c3ccc(F)c4n [nH]cc34)c2c(Cl)n1)N |
3-azanyl-5-chloranyl-4-(7-fluoranyl-2H-indazol-4-yl)-7-methyl-1H-1,6-naphthyridin-2-one |
| 15358 | A1E5J | 2 | C19 H16 F N5 O2 | InChI=1S/C19H16FN5O2/c1-8 -16-14(18-12(23-8)3-2-6-2 7-18)13(15(21)19(26)24-16 )9-4-5-11(20)17-10(9)7-22 -25-17/h4-5,7H,2-3,6,21H2 ,1H3,(H,22,25)(H,24,26); ODIVXMYGTZYNQI-UHFFFAOYSA-N |
Cc1nc2CCCOc2c3c1NC(=O)C(=C3c4ccc(F)c5[nH ]ncc45)N; Cc1c2c(c3c(n1)CCCO3)C(=C(C(=O) N2)N)c4ccc(c5c4cn[nH]5)F |
9-azanyl-10-(7-fluoranyl-1H-indazol-4-yl)-6-methyl-2,3,4,7-tetrahydropyrano[2,3-f][1,7]naphthyridin-8-one |
| 15359 | A1E6Q | 2 | C22 H21 N5 O5 | InChI=1S/C22H21N5O5/c1-27 -16-11-14(22(30)31-2)8-9- 17(16)32-12-15(21(27)29)2 3-20(28)19-24-18(25-26-19 )10-13-6-4-3-5-7-13/h3-9, 11,15H,10,12H2,1-2H3,(H,2 3,28)(H,24,25,26)/t15-/m0 /s1; MDRLKSBWGRWFJM-HNNXBMFYSA-N |
COC(=O)c1ccc2OC[CH](NC(=O)c3[nH]nc(Cc4cc ccc4)n3)C(=O)N(C)c2c1; CN1c2cc(ccc2OCC(C 1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC; CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]n c(n3)Cc4ccccc4)C(=O)OC; COC(=O)c1ccc2OC[ C@H](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N( C)c2c1 |
methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate |
| 15360 | A1E6R | 2 | C25 H26 N6 O4 | InChI=1S/C25H26N6O4/c1-31 -19-12-17(23(32)26-13-16- 7-8-16)9-10-20(19)35-14-1 8(25(31)34)27-24(33)22-28 -21(29-30-22)11-15-5-3-2- 4-6-15/h2-6,9-10,12,16,18 H,7-8,11,13-14H2,1H3,(H,2 6,32)(H,27,33)(H,28,29,30 )/t18-/m0/s1; WQWSZRUYTVBUNS-SFHVURJKSA-N |
CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)C c4ccccc4)C(=O)NCC5CC5; CN1c2cc(ccc2OC[C@ @H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(= O)NCC5CC5; CN1C(=O)[C@H](COc2ccc(cc12)C( =O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4; CN1C(=O)[CH](COc2ccc(cc12)C(=O)NCC3CC3)N C(=O)c4[nH]c(Cc5ccccc5)nn4 |
(3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide |
| 15361 | A1EA0 | 1 | C16 H15 Cl2 N | InChI=1S/C16H15Cl2N/c17-1 4-7-5-10(9-15(14)18)11-6- 8-16(19)13-4-2-1-3-12(11) 13/h1-5,7,9,11,16H,6,8,19 H2/t11-,16+/m0/s1; SRPXSILJHWNFMK-MEDUHNTESA-N |
N[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13; c1ccc2c(c1)[C@@H](CC[C@H]2N)c3ccc(c(c3) Cl)Cl; N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2 )c3ccccc13; c1ccc2c(c1)C(CCC2N)c3ccc(c(c 3)Cl)Cl |
(1~{R},4~{S})-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine; Dasotraline |
| 15362 | A1EA1 | 1 | C17 H23 Cl2 N O | InChI=1S/C17H23Cl2NO/c1-3 -21-10-14-13(9-12-5-7-17( 14)20(12)2)11-4-6-15(18)1 6(19)8-11/h4,6,8,12-14,17 H,3,5,7,9-10H2,1-2H3/t12- ,13+,14+,17+/m0/s1; VCVWXKKWDOJNIT-ZOMKSWQUSA-N |
CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c3cc c(c(c3)Cl)Cl; CCOCC1C2CCC(N2C)CC1c3ccc(c (c3)Cl)Cl; CCOC[C@H]1[C@H]2CC[C@@H](C[C@ @H]1c3ccc(Cl)c(Cl)c3)N2C; CCOC[CH]1[CH]2 CC[CH](C[CH]1c3ccc(Cl)c(Cl)c3)N2C |
(1~{R},2~{R},3~{S},5~{S})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane; Tesofensine |
| 15363 | A1EA2 | 1 | C15 H15 N | InChI=1S/C15H15N/c1-2-4-1 2-7-13(6-5-11(12)3-1)15-8 -14(15)9-16-10-15/h1-7,14 ,16H,8-10H2/t14-,15+/m1/s 1; HKHCSWPSUSWGLI-CABCVRRESA-N |
c1ccc2cc(ccc2c1)C34CC3CNC4; C1NC[C@@]2(C [C@H]12)c3ccc4ccccc4c3; c1ccc2cc(ccc2c1) [C@@]34C[C@@H]3CNC4; C1NC[C]2(C[CH]12)c3 ccc4ccccc4c3 |
(1~{R},5~{S})-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane; Centanafadine |
| 15364 | A1EA3 | 1 | C24 H31 N O3 | InChI=1S/C24H31NO3/c1-18- 7-9-20(10-8-18)23(26)28-2 1-13-11-19(12-14-21)22(17 -25(2)3)24(27)15-5-4-6-16 -24/h7-14,22,27H,4-6,15-1 7H2,1-3H3/t22-/m0/s1; QKYBZJLEMOZFFU-QFIPXVFZSA-N |
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(CN(C)C)C3(C CCCC3)O; CN(C)C[C@@H](c1ccc(OC(=O)c2ccc( C)cc2)cc1)C3(O)CCCCC3; CN(C)C[CH](c1ccc( OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3; Cc1cc c(cc1)C(=O)Oc2ccc(cc2)[C@H](CN(C)C)C3(CC CCC3)O |
[4-[(1~{R})-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenyl] 4-methylbenzoate; Ansofaxine |
| 15365 | A1EA4 | 5 | C14 H16 Cl N3 O4 S2 | InChI=1S/C14H16ClN3O4S2/c 15-10-5-11-13(6-12(10)23( 16,19)20)24(21,22)18-14(1 7-11)9-4-7-1-2-8(9)3-7/h1 -2,5-9,14,17-18H,3-4H2,(H 2,16,19,20)/t7-,8+,9-,14+ /m0/s1; BOCUKUHCLICSIY-RSVXVWGFSA-N |
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H ](N2)[C@H]3C[C@@H]4C[C@H]3C=C4; N[S](=O) (=O)c1cc2c(N[CH](N[S]2(=O)=O)[CH]3C[CH]4 C[CH]3C=C4)cc1Cl; c1c2c(cc(c1Cl)S(=O)(=O )N)S(=O)(=O)NC(N2)C3CC4CC3C=C4; N[S](=O) (=O)c1cc2c(N[C@H](N[S]2(=O)=O)[C@H]3C[C@ @H]4C[C@H]3C=C4)cc1Cl |
(3~{R})-3-[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]-6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide |
| 15366 | A1EA5 | 4 | C20 H26 N4 O4 S | InChI=1S/C20H26N4O4S/c1-1 4-18(29-13-22-14)10-28-15 -3-4-17-16(9-15)24(7-8-27 -17)19(26)23-20(12-25)5-2 -6-21-11-20/h3-4,9,13,21, 25H,2,5-8,10-12H2,1H3,(H, 23,26)/t20-/m0/s1; YSEIQWGTHQGPSB-FQEVSTJZSA-N |
Cc1c(scn1)COc2ccc3c(c2)N(CCO3)C(=O)NC4(C CCNC4)CO; Cc1ncsc1COc2ccc3OCCN(C(=O)N[C] 4(CO)CCCNC4)c3c2; Cc1ncsc1COc2ccc3OCCN(C (=O)N[C@@]4(CO)CCCNC4)c3c2; Cc1c(scn1)CO c2ccc3c(c2)N(CCO3)C(=O)N[C@]4(CCCNC4)CO |
~{N}-[(3~{S})-3-(hydroxymethyl)piperidin-3-yl]-6-[(4-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1,4-benzoxazine-4-carboxamide |
| 15367 | A1EA6 | 1 | C12 H14 Cl N O3 | InChI=1S/C12H14ClNO3/c1-2 -17-12(16)8-7-11(15)14-10 -5-3-9(13)4-6-10/h3-6H,2, 7-8H2,1H3,(H,14,15); XUFMMGCZRKBIFB-UHFFFAOYSA-N |
CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1; CCOC(=O)CC C(=O)Nc1ccc(cc1)Cl |
ethyl 4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate |
| 15368 | A1EA7 | 0 | C26 H34 N2 O6 | InChI=1S/C26H34N2O6/c1-19 (29)21-3-7-25(8-4-21)33-1 7-23(31)15-27-11-13-28(14 -12-27)16-24(32)18-34-26- 9-5-22(6-10-26)20(2)30/h3 -10,23-24,31-32H,11-18H2, 1-2H3/t23-,24+; OAJPQFYTCQEFGQ-PSWAGMNNSA-N |
CC(=O)c1ccc(cc1)OCC(CN2CCN(CC2)CC(COc3cc c(cc3)C(=O)C)O)O; CC(=O)c1ccc(OC[C@H](O) CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)c c1; CC(=O)c1ccc(OC[CH](O)CN2CCN(CC2)C[CH ](O)COc3ccc(cc3)C(C)=O)cc1; CC(=O)c1ccc( cc1)OC[C@@H](CN2CCN(CC2)C[C@@H](COc3ccc( cc3)C(=O)C)O)O |
1-[4-[(2~{R})-3-[4-[(2~{S})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone |
| 15369 | A1EAA CHEMBL4551490 |
2 | C29 H25 F N4 O4 | InChI=1S/C29H25FN4O4/c1-1 7-18(2)25(38-22-13-14-31- 26(16-22)33-27(35)19-5-6- 19)12-11-24(17)32-28(36)2 3-4-3-15-34(29(23)37)21-9 -7-20(30)8-10-21/h3-4,7-1 6,19H,5-6H2,1-2H3,(H,32,3 6)(H,31,33,35); PETCZXAONWLUFT-UHFFFAOYSA-N |
Cc1c(c(ccc1NC(=O)C2=CC=CN(C2=O)c3ccc(cc3 )F)Oc4ccnc(c4)NC(=O)C5CC5)C; Cc1c(C)c(Oc 2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN( C4=O)c5ccc(F)cc5 |
~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide; Ripk3-IN-1 |
| 15370 | A1EAB | 6 | C16 H18 N2 O | InChI=1S/C16H18N2O/c1-16( 2,3)8-7-14(15(18)19)10-12 -5-4-6-13(9-12)11-17/h4-6 ,8-9H,10H2,1-3H3,(H2,18,1 9)/t7-/m0/s1; OISKZRHWMMCOBF-ZETCQYMHSA-N |
CC(C)(C)[CH]=[C@]=[C](Cc1cccc(c1)C#N)C(N )=O; CC(C)(C)C=C=C(Cc1cccc(c1)C#N)C(=O)N ; CC(C)(C)[CH]=[C]=[C](Cc1cccc(c1)C#N)C( N)=O |
2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide |
| 15371 | A1EAC | 1 | C23 H18 N2 O6 | InChI=1S/C23H18N2O6/c1-30 -23-18-11-16(31-15-7-6-13 -4-2-3-5-14(13)10-15)8-9- 17(18)21(28)20(25-23)22(2 9)24-12-19(26)27/h2-11,28 H,12H2,1H3,(H,24,29)(H,26 ,27); OJFUTFNCRATZLZ-UHFFFAOYSA-N |
COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c cc4ccccc4c3; COc1nc(C(=O)NCC(O)=O)c(O)c2 ccc(Oc3ccc4ccccc4c3)cc12 |
2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid |
| 15372 | A1EAD CHEMBL2036958 DB12433 |
1 | C14 H16 N2 O4 | InChI=1S/C14H16N2O4/c1-14 (5-6-14)4-2-3-8-7-9(17)20 -12-10(8)11(18)15-13(19)1 6-12/h7H,2-6H2,1H3,(H2,15 ,16,18,19); ARJKMWXLIHZLQZ-UHFFFAOYSA-N |
CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3; CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1 |
SCH-900271 |
| 15373 | A1EAE | 2 | C20 H19 N3 O6 | InChI=1S/C20H19N3O6/c1-28 -20-15-8-13(29-12-4-2-3-1 1(7-12)9-21)5-6-14(15)18( 26)17(23-20)19(27)22-10-1 6(24)25/h2-8,26H,9-10,21H 2,1H3,(H,22,27)(H,24,25); MNBIZDSZQHYUGZ-UHFFFAOYSA-N |
COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3cccc(C N)c3)cc12; COc1c2cc(ccc2c(c(n1)C(=O)NCC( =O)O)O)Oc3cccc(c3)CN |
2-[[7-[3-(aminomethyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
| 15374 | A1EAG | 2 | C16 H23 N3 O3 S | InChI=1S/C16H23N3O3S/c20- 12-1-5-18(10-12)15-17-9-1 3(23-15)14(21)19-6-2-16(1 1-19)3-7-22-8-4-16/h9,12, 20H,1-8,10-11H2/t12-/m0/s 1; PDHLSHPRWHXZMR-LBPRGKRZSA-N |
O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4 )C3; O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4( CCOCC4)C3; c1c(sc(n1)N2CCC(C2)O)C(=O)N3C CC4(C3)CCOCC4; c1c(sc(n1)N2CC[C@@H](C2)O )C(=O)N3CCC4(C3)CCOCC4 |
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone |
| 15375 | A1EAH | 2 | C28 H23 N9 O2 | InChI=1S/C28H23N9O2/c1-15 -22(25(38)36(34-15)27-30- 17-9-3-4-10-18(17)31-27)2 4(21-13-7-8-14-29-21)23-1 6(2)35-37(26(23)39)28-32- 19-11-5-6-12-20(19)33-28/ h3-14,24,38-39H,1-2H3,(H, 30,31)(H,32,33); DJSJQMABIIXJLU-UHFFFAOYSA-N |
Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn 4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C; Cc1nn(c 2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)n n(c6[nH]c7ccccc7n6)c5O |
2-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol |
| 15376 | A1EAI | 2 | C6 H9 N O2 | InChI=1S/C6H9NO2/c1-2-4-3 -7-5(4)6(8)9/h2,5,7H,3H2, 1H3,(H,8,9)/b4-2-/t5-/m0/ s1; LCXPHUZMYBUAOG-PSRSYCBASA-N |
C/C=C1/CN[C@@H]1C(O)=O; CC=C1CNC1C(=O)O; C/C=C\1/CN[C@@H]1C(=O)O; CC=C1CN[CH]1C( O)=O |
(2~{S},3~{Z})-3-ethylideneazetidine-2-carboxylic acid; 3-Ethylidene-L-azetidine-2-carboxylic acid |
| 15377 | A1EAJ | 4 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-3-4( 2)5(7)6(8)9/h3,5H,7H2,1-2 H3,(H,8,9)/b4-3-/t5-/m0/s 1; WLNGAYXEECPGBD-XUELKZDXSA-N |
CC=C(C)C(C(=O)O)N; C/C=C(/C)\[C@@H](C(=O )O)N; C\C=C(C)/[C@H](N)C(O)=O; CC=C(C)[C H](N)C(O)=O |
(~{Z},2~{S})-2-azanyl-3-methyl-pent-3-enoic acid |
| 15378 | A1EAK | 0 | C7 H13 N O2 | InChI=1S/C7H13NO2/c8-6(7( 9)10)5-3-1-2-4-5/h5-6H,1- 4,8H2,(H,9,10)/t6-/m1/s1; XBPKRVHTESHFAA-ZCFIWIBFSA-N |
N[C@H](C1CCCC1)C(O)=O; C1CCC(C1)C(C(=O)O )N; C1CCC(C1)[C@H](C(=O)O)N; N[CH](C1CCC C1)C(O)=O |
(2~{R})-2-azanyl-2-cyclopentyl-ethanoic acid; D-Cyclopentylglycine |
| 15379 | A1EAM | 3 | C19 H14 Cl2 N4 O3 | InChI=1S/C19H14Cl2N4O3/c1 -8-13(16-9-4-2-3-5-10(9)1 8(27)28-16)17(26)25(24-8) 19-22-12-7-6-11(20)14(21) 15(12)23-19/h2-8,13,16,24 H,1H3,(H,22,23)/t8-,13+,1 6-/m1/s1; OTAABVRWUTVAFR-NQEWKILCSA-N |
C[CH]1NN(C(=O)[CH]1[CH]2OC(=O)c3ccccc23) c4[nH]c5ccc(Cl)c(Cl)c5n4; C[C@H]1NN(C(=O )[C@@H]1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5c cc(Cl)c(Cl)c5n4; CC1C(C(=O)N(N1)c2[nH]c3 ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4; C[C@ @H]1[C@H](C(=O)N(N1)c2[nH]c3ccc(c(c3n2)C l)Cl)[C@H]4c5ccccc5C(=O)O4 |
(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one |
| 15380 | A1EAN CHEMBL1673307 |
3 | C15 H18 N2 | InChI=1S/C15H18N2/c1-2-7- 15-13(4-1)5-3-6-14(15)12- 17-10-8-16-9-11-17/h1-7,1 6H,8-12H2; HGYDREHWXXUUIS-UHFFFAOYSA-N |
C1CN(CCN1)Cc2cccc3ccccc23; c1ccc2c(c1)cc cc2CN3CCNCC3 |
1-(naphthalen-1-ylmethyl)piperazine; 40675-81-8 |
| 15381 | A1EAP CHEMBL5314527 DB21659 |
1 | C17 H12 Br N3 O2 | InChI=1S/C17H12BrN3O2/c1- 2-13-15(21-6-4-3-5-14(21) 20-13)17(23)10-7-11(9-19) 16(22)12(18)8-10/h3-8,22H ,2H2,1H3; RQGCKMOCOOAGEG-UHFFFAOYSA-N |
CCc1nc2ccccn2c1C(=O)c3cc(Br)c(O)c(c3)C#N ; CCc1c(n2ccccc2n1)C(=O)c3cc(c(c(c3)Br)O )C#N |
3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile; Lingdolinurad |
| 15382 | A1EAS | 0 | C17 H13 N2 O4 | InChI=1S/C17H12N2O4/c20-1 6(21)12-1-5-14(6-2-12)18- 9-10-19(11-18)15-7-3-13(4 -8-15)17(22)23/h1-11H,(H- ,20,21,22,23)/p+1; JCHFUTIHERUXPE-UHFFFAOYSA-O |
c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C( =O)O; OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc( cc3)C(O)=O |
4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid |
| 15383 | A1EAT | 1 | C33 H43 N4 O14 | InChI=1S/C33H42N4O14/c38- 15-22-24(40)26(42)28(44)3 2(50-22)48-13-9-34-30(46) 18-1-5-20(6-2-18)36-11-12 -37(17-36)21-7-3-19(4-8-2 1)31(47)35-10-14-49-33-29 (45)27(43)25(41)23(16-39) 51-33/h1-8,11-12,17,22-29 ,32-33,38-45H,9-10,13-16H 2,(H-,34,35,46,47)/p+1/t2 2-,23-,24-,25-,26+,27+,28 +,29+,32+,33+/m1/s1; YIHGTVGPQNMBCK-QIXJGXQISA-O |
OC[C@H]1O[C@H](OCCNC(=O)c2ccc(cc2)n3cc[n +](c3)c4ccc(cc4)C(=O)NCCO[C@H]5O[C@H](CO )[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@ H](O)[C@@H]1O; OC[CH]1O[CH](OCCNC(=O)c2c cc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C H]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O) [CH](O)[CH]1O; c1cc(ccc1C(=O)NCCO[C@@H]2 [C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3c c[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H] ([C@H]([C@@H]([C@H](O5)CO)O)O)O; c1cc(cc c1C(=O)NCCOC2C(C(C(C(O2)CO)O)O)O)n3cc[n+ ](c3)c4ccc(cc4)C(=O)NCCOC5C(C(C(C(O5)CO) O)O)O |
~{N}-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide |
| 15384 | A1EAU | 2 | C32 H46 N2 O16 | InChI=1S/C32H46N2O16/c35- 15-21-23(37)25(39)27(41)3 1(49-21)47-11-9-45-7-5-33 -29(43)19-3-1-17-13-20(4- 2-18(17)14-19)30(44)34-6- 8-46-10-12-48-32-28(42)26 (40)24(38)22(16-36)50-32/ h1-4,13-14,21-28,31-32,35 -42H,5-12,15-16H2,(H,33,4 3)(H,34,44)/t21-,22-,23-, 24-,25+,26+,27+,28+,31+,3 2+/m1/s1; IGDPOUCLGLHGCQ-IEOQPZBNSA-N |
c1cc(cc2c1cc(cc2)C(=O)NCCOCCO[C@@H]3[C@H ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)NC COCCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4) CO)O)O)O; OC[CH]1O[CH](OCCOCCNC(=O)c2ccc 3cc(ccc3c2)C(=O)NCCOCCO[CH]4O[CH](CO)[CH ](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O; c1cc(cc2c1cc(cc2)C(=O)NCCOCCOC3C(C(C(C(O 3)CO)O)O)O)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O )O)O; OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3c c(ccc3c2)C(=O)NCCOCCO[C@H]4O[C@H](CO)[C@ @H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O )[C@@H]1O |
~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide |
| 15385 | A1EAV | 0 | C14 H8 N2 O4 | InChI=1S/C14H8N2O4/c17-13 (18)9-5-3-7-1-2-8-4-6-10( 14(19)20)16-12(8)11(7)15- 9/h1-6H,(H,17,18)(H,19,20 ); FXSVCROWUPWXBP-UHFFFAOYSA-N |
c1cc2ccc(nc2c3c1ccc(n3)C(=O)O)C(=O)O; OC (=O)c1ccc2ccc3ccc(nc3c2n1)C(O)=O |
1,10-phenanthroline-2,9-dicarboxylic acid |
| 15386 | A1EAW | 3 | C34 H46 N4 O16 | InChI=1S/C34H46N4O16/c39- 15-21-25(41)27(43)29(45)3 3(53-21)51-13-11-49-9-7-3 5-31(47)19-5-3-17-1-2-18- 4-6-20(38-24(18)23(17)37- 19)32(48)36-8-10-50-12-14 -52-34-30(46)28(44)26(42) 22(16-40)54-34/h1-6,21-22 ,25-30,33-34,39-46H,7-16H 2,(H,35,47)(H,36,48)/t21- ,22-,25-,26-,27+,28+,29+, 30+,33+,34+/m1/s1; OKAYCRSCTNGBEC-RYKYLIPQSA-N |
OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(n c4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O) [CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O; OC[C @H]1O[C@H](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4 c3n2)C(=O)NCCOCCO[C@H]5O[C@H](CO)[C@@H]( O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@ @H]1O; c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOC CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO) O)O)O)C(=O)NCCOCCO[C@@H]5[C@H]([C@H]([C@ @H]([C@H](O5)CO)O)O)O; c1cc2ccc(nc2c3c1c cc(n3)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O)O)O) C(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O |
~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide |
| 15387 | A1EAX | 4 | C13 H23 N O8 | InChI=1S/C13H23NO8/c1-4-7 (10(18)12(20)13(21)22-4)1 4-6-2-5(3-15)8(16)11(19)9 (6)17/h2,4,6-21H,3H2,1H3/ t4-,6+,7+,8-,9+,10+,11+,1 2-,13+/m1/s1; RBZIIHWPZWOIDU-NLVRWMLHSA-N |
CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C O; C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1) O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O) O)CO; C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N [CH]2C=C(CO)[CH](O)[CH](O)[CH]2O; C[C@H] 1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]2 C=C(CO)[C@@H](O)[C@H](O)[C@H]2O |
(2~{S},3~{R},4~{S},5~{R},6~{R})-5-[[(1~{S},4~{R},5~{S},6~{S})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-oxane-2,3,4-triol |
| 15388 | A1EAY | 1 | C23 H20 N2 O3 S | InChI=1S/C23H20N2O3S/c26- 22-21(16-17-29(28)20-14-8 -3-9-15-20)23(27)25(19-12 -6-2-7-13-19)24(22)18-10- 4-1-5-11-18/h1-15,21H,16- 17H2; MBGGBVCUIVRRBF-UHFFFAOYSA-N |
O=C1C(CC[S@@](=O)c2ccccc2)C(=O)N(N1c3ccc cc3)c4ccccc4; O=C1C(CC[S](=O)c2ccccc2)C( =O)N(N1c3ccccc3)c4ccccc4; c1ccc(cc1)N2C( =O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4 |
Sulfinpyrazone; 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione |
| 15389 | A1EAZ | 1 | C25 H32 Cl N5 O2 | InChI=1S/C25H32ClN5O2/c1- 2-24-27-31(25(32)30(24)18 -19-33-23-10-4-3-5-11-23) 13-7-12-28-14-16-29(17-15 -28)22-9-6-8-21(26)20-22/ h3-6,8-11,20H,2,7,12-19H2 ,1H3; VRBKIVRKKCLPHA-UHFFFAOYSA-N |
CCC1=NN(C(=O)N1CCOc2ccccc2)CCCN3CCN(CC3) c4cccc(c4)Cl; CCC1=NN(CCCN2CCN(CC2)c3ccc c(Cl)c3)C(=O)N1CCOc4ccccc4 |
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one; Nefazodone |
| 15390 | A1EB0 | 1 | C25 H26 F2 N6 O3 | InChI=1S/C25H26F2N6O3/c1- 29-23(34)14-4-2-13(3-5-14 )17-10-11-18(26)20(21(17) 27)24(35)32-19-12-30-33-2 2(19)25(36)31-16-8-6-15(2 8)7-9-16/h2-5,10-12,15-16 H,6-9,28H2,1H3,(H,29,34)( H,30,33)(H,31,36)(H,32,35 )/t15-,16+; JNTLASUPDXDTTD-IYBDPMFKSA-N |
CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH] nc3C(=O)N[C@@H]4CC[C@H](N)CC4)c2F; CNC(= O)c1ccc(cc1)c2ccc(c(c2F)C(=O)Nc3c[nH]nc3 C(=O)NC4CCC(CC4)N)F; CNC(=O)c1ccc(cc1)c2 ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[CH]4CC[CH ](N)CC4)c2F |
~{N}-(4-azanylcyclohexyl)-4-[[2,6-bis(fluoranyl)-3-[4-(methylcarbamoyl)phenyl]phenyl]carbonylamino]-1~{H}-pyrazole-3-carboxamide |
| 15391 | A1EB1 | 105 | C48 H68 O8 | InChI=1S/C48H68O8/c1-12-1 3-14-25-43(52)54-33-38(26 -27-42-44(6,7)30-40(55-37 (5)49)31-46(42,10)53)24-1 8-22-35(3)20-16-15-19-34( 2)21-17-23-36(4)41(51)32- 48-45(8,9)28-39(50)29-47( 48,11)56-48/h15-24,26,39- 40,50,53H,12-14,25,28-33H 2,1-11H3/b16-15+,21-17+,2 2-18+,34-19+,35-20+,36-23 +,38-24-/t27-,39+,40+,46- ,47-,48+/m1/s1; AJKIHQWOELANGE-NEPMVDICSA-N |
CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C =C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](C C2(C)C)O)C)\C)/C=C=C3[C@](C[C@H](CC3(C)C )OC(=O)C)(C)O; CCCCCC(=O)OCC(=CC=CC(=CC= CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O )(C)C)C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C; CCCCCC(=O)OC/C(=C\C=C\C(C)=C\C=C\C=C(C) \C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H ](O)CC2(C)C)[CH]=[C@@]=[C]3C(C)(C)C[C@@H ](C[C@@]3(C)O)OC(C)=O; CCCCCC(=O)OCC(=CC =CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C[C]12O[C ]1(C)C[CH](O)CC2(C)C)[CH]=[C]=[C]3C(C)(C )C[CH](C[C]3(C)O)OC(C)=O |
[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2-[2-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]ethenyl]-6,11,15-trimethyl-16-oxidanylidene-17-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]heptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate; 19'-Hexanoyloxyfucoxanthin |
| 15392 | A1EB3 | 2 | C36 H46 N8 O2 | InChI=1S/C36H46N8O2/c1-4- 35(45)41-32-22-31(15-16-3 3(32)43-20-18-29(19-21-43 )42(2)3)44(36(46)39-24-26 -8-6-5-7-9-26)30-13-11-28 (12-14-30)40-34-17-10-27( 23-37)25-38-34/h5-10,15-1 7,22,25,28-30H,4,11-14,18 -21,24H2,1-3H3,(H,38,40)( H,39,46)(H,41,45)/t28-,30 -; BEJXVXHICMPJRP-UNWRIRMBSA-N |
CCC(=O)Nc1cc(ccc1N2CC[C@H](CC2)N(C)C)N([ C@@H]3CC[C@H](CC3)Nc4ccc(cn4)C#N)C(=O)NC c5ccccc5; CCC(=O)Nc1cc(ccc1N2CCC(CC2)N(C )C)N(C3CCC(CC3)Nc4ccc(cn4)C#N)C(=O)NCc5c cccc5; CCC(=O)Nc1cc(ccc1N2CC[CH](CC2)N(C )C)N([CH]3CC[CH](CC3)Nc4ccc(cn4)C#N)C(=O )NCc5ccccc5 |
N-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide; YJZ5118 |
| 15393 | A1EB4 | 13 | C54 H78 O7 | InChI=1S/C54H78O7/c1-12-1 3-14-15-16-17-18-19-20-31 -49(57)59-40-45(34-35-54- 51(8,9)36-46(56)37-53(54, 11)61-54)30-24-29-42(3)26 -22-21-25-41(2)27-23-28-4 3(4)32-33-48-50(6,7)38-47 (60-44(5)55)39-52(48,10)5 8/h21-30,32,46-47,56,58H, 12-20,31,36-40H2,1-11H3/b 22-21+,27-23+,29-24+,41-2 5+,42-26+,43-28+,45-30-/t 33-,46-,47-,52+,53+,54-/m 0/s1; ACBKTNCIIMHQPA-QPPVEKCASA-N |
CCCCCCCCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C) C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](C[C]1 (C)O)OC(C)=O)C#C[C]23O[C]2(C)C[CH](O)CC3 (C)C; CCCCCCCCCCCC(=O)OCC(=CC=CC(=CC=CC= C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)OC(=O)C) (C)C)C)C#CC23C(CC(CC2(O3)C)O)(C)C; CCCCC CCCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\ C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)OC (=O)C)(C)O)\C)/C#C[C@]23[C@](O2)(C[C@H]( CC3(C)C)O)C; CCCCCCCCCCCC(=O)OC\C(=C/C=C /C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[CH]=[C@]= [C]1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C #C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C |
[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[2-[(1~{R},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] dodecanoate |
| 15394 | A1EB5 CHEMBL381638 |
1 | C10 H11 N3 O2 | InChI=1S/C10H11N3O2/c1-6( 2)13-9-4-3-7(10(14)15)5-8 (9)11-12-13/h3-6H,1-2H3,( H,14,15); RUTVRAJKELSHCC-UHFFFAOYSA-N |
CC(C)n1nnc2cc(ccc12)C(O)=O; CC(C)n1c2ccc (cc2nn1)C(=O)O |
1-propan-2-ylbenzotriazole-5-carboxylic acid |
| 15395 | A1EB6 | 1 | C46 H57 Cl N3 O7 | InChI=1S/C46H56ClN3O7/c1- 46(2)41-24-31(49-33-8-9-3 4(49)27-56-26-33)12-15-38 (41)43(39-16-13-32(25-42( 39)46)50-35-10-11-36(50)2 9-57-28-35)40-23-30(7-14- 37(40)45(52)53)44(51)48-1 8-20-55-22-21-54-19-6-4-3 -5-17-47/h7,12-16,23-25,3 3-36H,3-6,8-11,17-22,26-2 9H2,1-2H3,(H-,48,51,52,53 )/p+1/t33-,34+,35-,36+; IVNKNENACCYEJS-VKAPFSNZSA-O |
CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4C5CCC4COC5 )C=C3)c6cc(ccc6C(=O)O)C(=O)NCCOCCOCCCCCC Cl)N7C8CCC7COC8)C; CC1(C)c2cc(ccc2C(=C3C =CC(C=C13)=[N+]4[CH]5CC[CH]4COC5)c6cc(cc c6C(O)=O)C(=O)NCCOCCOCCCCCCCl)N7[CH]8CC[ CH]7COC8; CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4 [C@@H]5CC[C@H]4COC5)C=C3)c6cc(ccc6C(=O)O )C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7C OC8)C; CC1(C)c2cc(ccc2C(=C3C=C/C(C=C13)= [N+]/4[C@@H]5CC[C@H]/4COC5)c6cc(ccc6C(O) =O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H] 7COC8 |
4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-[(1~{R},5~{S})-3-oxa-8-azoniabicyclo[3.2.1]octan-8-ylidene]anthracen-9-yl]benzoic acid |
| 15396 | A1EB7 CHEMBL4297183 DB14823 |
3 | C22 H24 Cl N5 O | InChI=1S/C22H24ClN5O/c1-2 7-13-16-12-17(23)7-10-19( 16)28-20(14-27)25-26-22(2 8)15-5-8-18(9-6-15)29-21- 4-2-3-11-24-21/h2-4,7,10- 12,15,18H,5-6,8-9,13-14H2 ,1H3/t15-,18-; GMPZPHGHNDMRKL-RZDIXWSQSA-N |
CN1Cc2nnc([CH]3CC[CH](CC3)Oc4ccccn4)n2c5 ccc(Cl)cc5C1; CN1Cc2nnc([C@@H]3CC[C@H](C C3)Oc4ccccn4)n2c5ccc(Cl)cc5C1; CN1Cc2cc( ccc2-n3c(nnc3C4CCC(CC4)Oc5ccccn5)C1)Cl |
Balovaptan; 8-chloranyl-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine |
| 15397 | A1EBA CHEMBL461681 |
0 | C10 H10 O3 | InChI=1S/C10H10O3/c11-9(6 -7-10(12)13)8-4-2-1-3-5-8 /h1-5H,6-7H2,(H,12,13); KMQLIDDEQAJAGJ-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)CCC(=O)O; OC(=O)CCC(=O)c1 ccccc1 |
4-oxidanylidene-4-phenyl-butanoic acid |
| 15398 | A1EBC CHEMBL6059784 |
0 | C28 H21 F2 N7 O2 | InChI=1S/C28H21F2N7O2/c1- 36-22-11-18(3-2-17(22)10- 23(36)27(38)37-14-28(29,3 0)15-37)25-34-21-8-9-39-2 4(21)26(35-25)33-20-6-4-1 6(5-7-20)19-12-31-32-13-1 9/h2-13H,14-15H2,1H3,(H,3 1,32)(H,33,34,35); OUZLFBJCOYRWFU-UHFFFAOYSA-N |
Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nc5cc oc5c(n4)Nc6ccc(cc6)c7c[nH]nc7; Cn1c(cc2c cc(cc12)c3nc(Nc4ccc(cc4)c5c[nH]nc5)c6occ c6n3)C(=O)N7CC(F)(F)C7 |
[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone |
| 15399 | A1EBD CHEMBL34155 |
2 | C5 H11 N O3 S | InChI=1S/C5H11NO3S/c7-10( 8,9)5-1-3-6-4-2-5/h5-6H,1 -4H2,(H,7,8,9); UGBJGGRINDTHIH-UHFFFAOYSA-N |
C1CNCCC1S(=O)(=O)O; O[S](=O)(=O)C1CCNCC1 | piperidine-4-sulfonic acid |
| 15400 | A1EBE | 2 | C29 H34 N6 O3 | InChI=1S/C29H34N6O3/c1-4- 33(5-2)19-30-16-24(36)22- 15-26(31-23-12-8-7-11-21( 22)23)34-17-20(18-34)27-2 8(29(37)38-6-3)35-14-10-9 -13-25(35)32-27/h7-15,20, 30H,4-6,16-19H2,1-3H3; LHVNJVLZPILOCO-UHFFFAOYSA-N |
CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)C NCN(CC)CC)c5ccccc5n4; CCN(CC)CNCC(=O)c1c c(nc2c1cccc2)N3CC(C3)c4c(n5ccccc5n4)C(=O )OCC |
ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate |