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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 18601 | AL2 DB01964 ZINC000003870877 |
1 | C13 H14 N2 O6 S3 | InChI=1S/C13H14N2O6S3/c1- 21-9-4-2-8(3-5-9)15-7-11( 16)10-6-12(23(14,17)18)22 -13(10)24(15,19)20/h2-6,1 1,16H,7H2,1H3,(H2,14,17,1 8)/t11-/m0/s1; ZWTSOJQGEWPWGO-NSHDSACASA-N |
COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O )[S](N)(=O)=O; O=S(=O)(c1sc3c(c1)C(O)CN( c2ccc(OC)cc2)S3(=O)=O)N; COc1ccc(cc1)N2C C(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O; COc1ccc (cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O )(=O)N)O; COc1ccc(cc1)N2C[C@H](O)c3cc(sc 3[S]2(=O)=O)[S](N)(=O)=O |
3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL5424 |
| 18602 | AL3 DB04089 ZINC000003870875 |
1 | C11 H12 N2 O5 S4 | InChI=1S/C11H12N2O5S4/c12 -21(15,16)10-4-8-9(14)6-1 3(5-7-2-1-3-19-7)22(17,18 )11(8)20-10/h1-4,9,14H,5- 6H2,(H2,12,15,16)/t9-/m0/ s1; HHPUQNGRNUOYCD-VIFPVBQESA-N |
c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O )N)O; N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN( Cc3sccc3)[S]2(=O)=O; c1cc(sc1)C[N@]2C[C@ @H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O; N[S]( =O)(=O)c1sc2c(c1)[CH](O)CN(Cc3sccc3)[S]2 (=O)=O; O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc 2)S3(=O)=O)N |
3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL5300 |
| 18603 | AL4 DB03877 ZINC000003870424 |
1 | C11 H19 N3 O5 S3 | InChI=1S/C11H19N3O5S3/c1- 3-13-9-7-14(4-5-19-2)22(1 7,18)11-8(9)6-10(20-11)21 (12,15)16/h6,9,13H,3-5,7H 2,1-2H3,(H2,12,15,16)/t9- /m0/s1; XACIEZJJSXJZMD-VIFPVBQESA-N |
O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O )N; CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O) N)CCOC; CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc( cc12)[S](N)(=O)=O; CCN[C@H]1CN(CCOC)[S]( =O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@H]1 C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC |
(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL4623 |
| 18604 | AL5 DB07363 ZINC000002047864 |
1 | C12 H14 N2 O4 S3 | InChI=1S/C12H14N2O4S3/c1- 9-2-4-10(5-3-9)8-14-21(17 ,18)12-7-6-11(19-12)20(13 ,15)16/h2-7,14H,8H2,1H3,( H2,13,15,16); GUNRMHMEAWSZQE-UHFFFAOYSA-N |
Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O) N; Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(= O)=O)cc1; O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2 ccc(cc2)C)N |
THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE); AL5917 |
| 18605 | AL6 DB04371 ZINC000003870752 |
1 | C13 H12 N2 O5 S3 | InChI=1S/C13H12N2O5S3/c1- 20-11-4-2-3-10(8-11)15-6- 5-9-7-12(22(14,16)17)21-1 3(9)23(15,18)19/h2-8H,1H3 ,(H2,14,16,17); FBBLOSCXOZYUSS-UHFFFAOYSA-N |
COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S]( N)(=O)=O; COc1cccc(c1)N2C=Cc3cc(sc3S2(=O )=O)S(=O)(=O)N; O=S(=O)(c1sc3c(c1)C=CN(c 2cccc(OC)c2)S3(=O)=O)N |
2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE; AL6528 |
| 18606 | AL7 DB03221 ZINC000003870429 |
1 | C14 H17 N3 O5 S3 | InChI=1S/C14H17N3O5S3/c1- 16-12-8-17(9-4-3-5-10(6-9 )22-2)25(20,21)14-11(12)7 -13(23-14)24(15,18)19/h3- 7,12,16H,8H2,1-2H3,(H2,15 ,18,19)/t12-/m1/s1; RMOXCYSVWCHXII-GFCCVEGCSA-N |
CN[C@@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O) N)c3cccc(c3)OC; CN[CH]1CN(c2cccc(OC)c2)[ S](=O)(=O)c3sc(cc13)[S](N)(=O)=O; O=S(=O )(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)= O)N; CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O) N)c3cccc(c3)OC; CN[C@@H]1CN(c2cccc(OC)c2 )[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O |
(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL7099A |
| 18607 | AL8 DB02220 |
1 | C14 H17 N3 O5 S3 | InChI=1S/C14H17N3O5S3/c1- 16-12-8-17(9-4-3-5-10(6-9 )22-2)25(20,21)14-11(12)7 -13(23-14)24(15,18)19/h3- 7,12,16H,8H2,1-2H3,(H2,15 ,18,19)/t12-/m0/s1; RMOXCYSVWCHXII-LBPRGKRZSA-N |
CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc( cc13)[S](N)(=O)=O; CN[CH]1CN(c2cccc(OC)c 2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O; O=S (=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(= O)=O)N; CN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s 2)S(=O)(=O)N)c3cccc(c3)OC; CNC1CN(S(=O)( =O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC |
(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE; AL7089A |
| 18608 | AL9 DB03526 ZINC000002047862 |
1 | C12 H14 N2 O5 S3 | InChI=1S/C12H14N2O5S3/c1- 19-10-4-2-9(3-5-10)8-14-2 2(17,18)12-7-6-11(20-12)2 1(13,15)16/h2-7,14H,8H2,1 H3,(H2,13,15,16); LRRAIRJIZOLGPR-UHFFFAOYSA-N |
COc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O) =O)cc1; COc1ccc(cc1)CNS(=O)(=O)c2ccc(s2) S(=O)(=O)N; O=S(=O)(c1sc(cc1)S(=O)(=O)NC c2ccc(OC)cc2)N |
N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE; AL5927 |
| 18609 | ALA CHEMBL279597 DB00160 ZINC000004658553 |
270 | C3 H7 N O2 | InChI=1S/C3H7NO2/c1-2(4)3 (5)6/h2H,4H2,1H3,(H,5,6)/ t2-/m0/s1; QNAYBMKLOCPYGJ-REOHCLBHSA-N |
CC(C(=O)O)N; C[CH](N)C(O)=O; O=C(O)C(N)C ; C[C@H](N)C(O)=O; C[C@@H](C(=O)O)N |
ALANINE |
| 18610 | ALB | 2 | C37 H57 Fe N12 O18 S | InChI=1S/C37H57N12O18S.Fe /c1-17(51)47(65)12-5-8-20 (38)30(57)40-21(9-6-13-48 (66)18(2)52)31(58)41-22(1 0-7-14-49(67)19(3)53)32(5 9)42-23(16-50)33(60)44-25 (35(61)62)26(54)29-27(55) 28(56)34(68-29)46-15-11-2 4(43-36(39)63)45(4)37(46) 64;/h11,15,20-23,25-29,34 ,50,54-56H,5-10,12-14,16, 38H2,1-4H3,(H2,39,63)(H,4 0,57)(H,41,58)(H,42,59)(H ,44,60)(H,61,62);/q-3;+3/ b43-24-;/t20-,21-,22+,23+ ,25-,26-,27+,28+,29-,34-; /m1./s1; RQZRKFJHRUDTLB-OOXACHQASA-N |
CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([ C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C @H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@] (CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(= O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O; CC1=O[ Fe]2345O=C(N(O2)CCC[C@H](NC(=O)[C@@H](CC CN1O3)NC(=O)C(CCCN(O4)C(=O5)C)N)C(=O)N[C @@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([ C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C )O)O)O)C(=O)O)C; CC1=O[Fe]2345O=C(N(O2)C CCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C (=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7 =O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C; C N1C(=O)N(C=CC1=NC(N)=O)[CH]2S[CH]([CH](O )[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O) [CH]3CCC[N](O[Fe]4O[N](CCC[CH](N)C(=O)N[ CH](CCC[N](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O )C)C(O)=O |
DELTA-2-ALBOMYCIN A1 |
| 18611 | ALC CHEMBL383208 DB02884 ZINC000012368795 |
2 | C9 H17 N O2 | InChI=1S/C9H17NO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h7 -8H,1-6,10H2,(H,11,12)/t8 -/m0/s1; ORQXBVXKBGUSBA-QMMMGPOBSA-N |
O=C(O)C(N)CC1CCCCC1; C1CCC(CC1)CC(C(=O)O )N; N[CH](CC1CCCCC1)C(O)=O; C1CCC(CC1)C[ C@@H](C(=O)O)N; N[C@@H](CC1CCCCC1)C(O)=O |
2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID |
| 18612 | ALD ZINC000015295122 |
38 | C26 H43 N3 O5 | InChI=1S/C26H43N3O5/c1-17 (2)12-21(15-30)27-24(31)2 2(13-18(3)4)28-25(32)23(1 4-19(5)6)29-26(33)34-16-2 0-10-8-7-9-11-20/h7-11,17 -19,21-23,30H,12-16H2,1-6 H3,(H,27,31)(H,28,32)(H,2 9,33)/t21-,22-,23-/m0/s1; WUJQMWDTZKIKQZ-VABKMULXSA-N |
CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C )NC(=O)OCc1ccccc1; CC(C)C[CH](CO)NC(=O)[ CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1c cccc1; O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O) OCc1ccccc1)CC(C)C)CC(C)C; CC(C)C[C@@H](C O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C) NC(=O)OCc1ccccc1 |
N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide |
| 18613 | ALE CHEMBL679 DB00668 ZINC000000039089 |
11 | C9 H13 N O3 | InChI=1S/C9H13NO3/c1-10-5 -9(13)6-2-3-7(11)8(12)4-6 /h2-4,9-13H,5H2,1H3/t9-/m 0/s1; UCTWMZQNUQWSLP-VIFPVBQESA-N |
CNC[C@@H](c1ccc(c(c1)O)O)O; CNCC(c1ccc(c (c1)O)O)O; CNC[C@H](O)c1ccc(O)c(O)c1; CN C[CH](O)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(O) CNC |
L-EPINEPHRINE; ADRENALINE |
| 18614 | ALF DB04444 |
493 | Al F4 | InChI=1S/Al.4FH/h;4*1H/q+ 3;;;;/p-4; UYOMQIYKOOHAMK-UHFFFAOYSA-J |
F[Al-](F)(F)F | TETRAFLUOROALUMINATE ION |
| 18615 | ALG CHEMBL21157 ZINC000001532820 |
1 | C5 H11 N3 O2 | InChI=1S/C5H11N3O2/c6-5(7 )8-3-1-2-4(9)10/h1-3H2,(H ,9,10)(H4,6,7,8); TUHVEAJXIMEOSA-UHFFFAOYSA-N |
C(CC(=O)O)CNC(=N)N; O=C(O)CCCNC(=[N@H])N ; NC(=N)NCCCC(O)=O; [H]/N=C(\N)/NCCCC(=O )O |
4-carbamimidamidobutanoic acid |
| 18616 | ALH CHEMBL75680 DB07364 ZINC000002540737 |
2 | C16 H17 N3 O | InChI=1S/C16H17N3O/c1-2-3 -4-13-14(11-5-7-12(20)8-6 -11)19-16-15(13)17-9-10-1 8-16/h5-10,20H,2-4H2,1H3, (H,18,19); PRIGRJPRGZCFAS-UHFFFAOYSA-N |
CCCCc1c2c([nH]c1c3ccc(cc3)O)nccn2; n1c3c (ncc1)c(c(c2ccc(O)cc2)n3)CCCC; CCCCc1c([ nH]c2nccnc12)c3ccc(O)cc3 |
6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE; ALOISINE A |
| 18617 | ALI DB03539 ZINC000033821201 |
2 | C8 H12 N2 O4 | InChI=1S/C8H12N2O4/c1-9-8 -10-4-6(13)5(12)3(2-11)7( 4)14-8/h3-7,11-13H,1-2H2/ t3-,4-,5-,6-,7+/m1/s1; YJMIXNAZGREWGZ-GKHCUFPYSA-N |
C=NC1=NC2C(C(C(C2O1)CO)O)O; C=NC1=N[C@@H ]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O; O C[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C ; N1=C(\N=C)OC2C1C(O)C(O)C2CO; OC[C@@H]1 [C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C |
METHYL N-ACETYL ALLOSAMINE; (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL |
| 18618 | ALJ DB04433 ZINC000013584769 |
2 | C11 H19 N5 O2 | InChI=1S/C11H19N5O2/c12-1 1(13)14-5-1-3-7-10(18)16- 6-2-4-8(16)9(17)15-7/h7-8 H,1-6H2,(H,15,17)(H4,12,1 3,14)/t7-,8-/m0/s1; ZRJHYOXNWCMGMW-YUMQZZPRSA-N |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O; NC(N)=NCCC[CH]1NC(=O)[CH]2CCCN2C1=O; C1 C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N; C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N; O=C1 N2C(C(=O)NC1CCC/N=C(\N)N)CCC2 |
CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR; N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE |
| 18619 | ALK | 12 | C3 H9 O4 P | InChI=1S/C3H9O4P/c1-3(4)8 (5,6)7-2/h3-4H,1-2H3,(H,5 ,6)/t3-/m1/s1; BAMHLGPGGHPFTF-GSVOUGTGSA-N |
C[C@H](O)P(=O)(O)OC; CC(O)P(=O)(O)OC; CO [P](O)(=O)[CH](C)O; CO[P](O)(=O)[C@H](C) O |
methoxy-[(1~{R})-1-oxidanylethyl]phosphinic acid |
| 18620 | ALL ZINC000004095659 |
17 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4-,5-,6-/m 1/s1; WQZGKKKJIJFFOK-QZABAPFNSA-N |
C1(C(C(C(C(CO)O1)O)O)O)O; C(C1C(C(C(C(O1 )O)O)O)O)O; C([C@@H]1[C@H]([C@H]([C@H]([ C@@H](O1)O)O)O)O)O; OC[C@H]1O[C@@H](O)[C @H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH](O)[ CH](O)[CH](O)[CH]1O |
beta-D-allopyranose; beta-D-allose; D-allose; allose; D-ALLOPYRANOSE |
| 18621 | ALM | 0 | C4 H9 N O | InChI=1S/C4H9NO/c1-3(5)4( 2)6/h3H,5H2,1-2H3/t3-/m0/ s1; OLYWGXUJESDUAC-VKHMYHEASA-N |
C[C@@H](C(=O)C)N; C[C@H](N)C(C)=O; O=C(C )C(N)C; CC(C(=O)C)N; C[CH](N)C(C)=O |
1-METHYL-ALANINAL; 3-AMINO-BUTAN-2-ONE |
| 18622 | ALN DB07365 ZINC000000391807 |
1 | C13 H13 N O2 | InChI=1S/C13H13NO2/c14-12 (13(15)16)8-10-6-3-5-9-4- 1-2-7-11(9)10/h1-7,12H,8, 14H2,(H,15,16)/t12-/m0/s1; OFYAYGJCPXRNBL-LBPRGKRZSA-N |
N[C@@H](Cc1cccc2ccccc12)C(O)=O; N[CH](Cc 1cccc2ccccc12)C(O)=O; O=C(O)C(N)Cc2cccc1 ccccc12; c1ccc2c(c1)cccc2CC(C(=O)O)N; c1 ccc2c(c1)cccc2C[C@@H](C(=O)O)N |
NAPHTHALEN-2-YL-3-ALANINE |
| 18623 | ALO CHEMBL59238 ZINC000001747072 |
5 | C4 H9 N O3 | InChI=1S/C4H9NO3/c1-2(6)3 (5)4(7)8/h2-3,6H,5H2,1H3, (H,7,8)/t2-,3-/m0/s1; AYFVYJQAPQTCCC-HRFVKAFMSA-N |
C[C@H](O)[C@H](N)C(O)=O; O=C(O)C(N)C(O)C ; CC(C(C(=O)O)N)O; C[C@@H]([C@@H](C(=O)O )N)O; C[CH](O)[CH](N)C(O)=O |
ALLO-THREONINE |
| 18624 | ALP ZINC000005963858 |
5 | C9 H15 N O5 S | InChI=1S/C9H15NO5S/c1-9(2 )5(8(14)15)10-6(16-9)4(3- 11)7(12)13/h4-6,10-11H,3H 2,1-2H3,(H,12,13)(H,14,15 )/t4-,5+,6-/m1/s1; NVIIKEPLEZSMNU-NGJCXOISSA-N |
CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C; CC1([C @@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C ; CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)C(O)= O; CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO )C(O)=O; O=C(O)C(CO)C1SC(C(C(=O)O)N1)(C) C |
2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID |
| 18625 | ALQ CHEMBL108778 DB02531 ZINC000000901420 |
4 | C4 H8 O2 | InChI=1S/C4H8O2/c1-3(2)4( 5)6/h3H,1-2H3,(H,5,6); KQNPFQTWMSNSAP-UHFFFAOYSA-N |
CC(C)C(O)=O; CC(C)C(=O)O; O=C(O)C(C)C | 2-METHYL-PROPIONIC ACID |
| 18626 | ALR CHEMBL63055 DB02020 ZINC000003871501 |
2 | C14 H9 N O4 | InChI=1S/C14H9NO4/c16-11( 17)7-15-13(18)9-5-1-3-8-4 -2-6-10(12(8)9)14(15)19/h 1-6H,7H2,(H,16,17); GCUCIFQCGJIRNT-UHFFFAOYSA-N |
OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23; c1cc 2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O; O=C2c1 c3c(ccc1)cccc3C(=O)N2CC(=O)O |
ALRESTATIN |
| 18627 | ALS DB02735 ZINC000263620751 |
0 | C3 H7 N O7 S | InChI=1S/C3H7NO7S/c4-1(2( 5)6)3(7)11-12(8,9)10/h1,3 ,7H,4H2,(H,5,6)(H,8,9,10) /t1-,3+/m1/s1; MNJOBAOHZQQXIK-GPKNORDASA-N |
C(C(C(OS(O)(=O)=O)O)N)(O)=O; N[CH]([CH]( O)O[S](O)(=O)=O)C(O)=O; N[C@@H]([C@@H](O )O[S](O)(=O)=O)C(O)=O; C(C(O)OS(=O)(=O)O )(C(=O)O)N; [C@H]([C@@H](O)OS(=O)(=O)O)( C(=O)O)N |
(3S)-3-(sulfooxy)-L-serine |
| 18628 | ALT | 0 | C3 H7 N O S | InChI=1S/C3H7NOS/c1-2(4)3 (5)6/h2H,4H2,1H3,(H,5,6)/ t2-/m0/s1; YXXURDJTDAAEPH-REOHCLBHSA-N |
S=C(O)C(N)C; C[CH](N)C(O)=S; C[C@H](N)C( O)=S; CC(C(=S)O)N; C[C@@H](C(=S)O)N |
THIOALANINE |
| 18629 | ALU CHEMBL1230956 |
6 | C3 H7 O4 P | InChI=1S/C3H7O4P/c1-3(4)8 (5,6)7-2/h1-2H3,(H,5,6); QECABVMKPMRCRZ-UHFFFAOYSA-N |
CO[P](O)(=O)C(C)=O; CC(=O)P(=O)(O)OC; CC (=O)[P@](=O)(O)OC; CO[P@](O)(=O)C(C)=O; O=C(C)P(=O)(O)OC |
METHYL HYDROGEN (S)-ACETYLPHOSPHONATE |
| 18630 | ALV | 0 | C3 H9 N O2 | InChI=1S/C3H9NO2/c1-2(4)3 (5)6/h2-3,5-6H,4H2,1H3/t2 -/m0/s1; QEKPBYCXURULNE-REOHCLBHSA-N |
C[C@H](N)C(O)O; CC(C(O)O)N; C[CH](N)C(O) O; OC(O)C(N)C; C[C@@H](C(O)O)N |
(2S)-2-aminopropane-1,1-diol |
| 18631 | ALW ZINC000004095934 |
0 | C12 H15 N3 O3 S | InChI=1S/C12H15N3O3S/c1-3 -6-19(17)8-4-5-9-10(7-8)1 4-11(13-9)15-12(16)18-2/h 4-5,7H,3,6H2,1-2H3,(H2,13 ,14,15,16)/t19-/m0/s1; VXTGHWHFYNYFFV-IBGZPJMESA-N |
O=S(c2ccc1c(nc(n1)NC(=O)OC)c2)CCC; CCC[S ](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1; CCCS(=O )c1ccc2c(c1)nc([nH]2)NC(=O)OC; CCC[S@](= O)c1ccc2[nH]c(NC(=O)OC)nc2c1 |
METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE; ALBENDAZOLE SULPHOXIDE |
| 18632 | ALX ZINC000197875193 |
6 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-1-2- 3(8)4(9)5(6(10)14-2)15-16 (11,12)13/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5-,6+ /m1/s1; SIUIENVKPUKAHD-DVKNGEFBSA-N |
OC[C@H]1O[C@H](O)[C@H](O[P](O)(O)=O)[C@@ H](O)[C@@H]1O; O=P(OC1C(O)C(O)C(OC1O)CO) (O)O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H]( O1)O)OP(=O)(O)O)O)O)O; C(C1C(C(C(C(O1)O) OP(=O)(O)O)O)O)O; OC[CH]1O[CH](O)[CH](O[ P](O)(O)=O)[CH](O)[CH]1O |
2-O-phosphono-alpha-D-glucopyranose; 2-O-phosphono-alpha-D-glucose; 2-O-phosphono-D-glucose; 2-O-phosphono-glucose |
| 18633 | ALY CHEMBL1230958 ZINC000001529433 |
12 | C8 H16 N2 O3 | InChI=1S/C8H16N2O3/c1-6(1 1)10-5-3-2-4-7(9)8(12)13/ h7H,2-5,9H2,1H3,(H,10,11) (H,12,13)/t7-/m0/s1; DTERQYGMUDWYAZ-ZETCQYMHSA-N |
CC(=O)NCCCC[C@H](N)C(O)=O; CC(=O)NCCCC[C H](N)C(O)=O; CC(=O)NCCCCC(C(=O)O)N; CC(= O)NCCCC[C@@H](C(=O)O)N; O=C(NCCCCC(N)C(= O)O)C |
N(6)-ACETYLLYSINE |
| 18634 | ALZ DB07366 ZINC000003874384 |
1 | C17 H26 N4 O3 | InChI=1S/C17H26N4O3/c18-1 0-4-5-11-19-20-16(22)15-9 -6-12-21(15)17(23)24-13-1 4-7-2-1-3-8-14/h1-3,7-8,1 5,19H,4-6,9-13,18H2,(H,20 ,22)/t15-/m0/s1; MOCIXHUQBOUBAK-HNNXBMFYSA-N |
O=C(OCc1ccccc1)N2C(C(=O)NNCCCCN)CCC2; c1 ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN; NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2; c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN; N CCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2 |
2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER |
| 18635 | AM | 0 | Am | InChI=1S/Am/q+3; LXQXZNRPTYVCNG-UHFFFAOYSA-N |
[Am+3] | AMERICIUM ION |
| 18636 | AM0 CHEMBL271131 ZINC000029136121 |
1 | C25 H23 N7 O3 | InChI=1S/C25H23N7O3/c1-33 -20-13-17(14-21(34-2)22(2 0)35-3)28-23-26-15-27-24( 31-23)32-19-12-8-7-11-18( 19)30-25(32)29-16-9-5-4-6 -10-16/h4-15H,1-3H3,(H,29 ,30)(H,26,27,28,31); OYDJAYPDIUTXRU-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4n c3Nc5ccccc5; COc1cc(Nc2ncnc(n2)n3c(Nc4cc ccc4)nc5ccccc35)cc(OC)c1OC; O(c1cc(cc(OC )c1OC)Nc2ncnc(n2)n3c5ccccc5nc3Nc4ccccc4) C |
N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine |
| 18637 | AM1 | 6 | C8 H10 N2 O5 | InChI=1S/C8H10N2O5/c1-3-4 (2-5(9)7(11)12)6(8(13)14) 10-15-3/h5H,2,9H2,1H3,(H, 11,12)(H,13,14); JDNMYUBSFDGCSX-UHFFFAOYSA-N |
Cc1c(c(no1)C(=O)O)CC(C(=O)O)N; O=C(O)c1n oc(c1CC(C(=O)O)N)C; Cc1onc(C(O)=O)c1CC(N )C(O)=O |
(S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID; ACPA |
| 18638 | AM2 CHEMBL1230961 DB04626 ZINC000008214486 |
14 | C21 H41 N5 O11 | InChI=1S/C21H41N5O11/c1-2 6-11-14(30)18-8(33-20(11) 37-21-16(32)13(29)10(25)9 (4-27)34-21)3-7(24)19(36- 18)35-17-6(23)2-5(22)12(2 8)15(17)31/h5-21,26-32H,2 -4,22-25H2,1H3/t5-,6+,7-, 8+,9-,10-,11+,12+,13+,14- ,15-,16-,17-,18+,19+,20-, 21-/m1/s1; XZNUGFQTQHRASN-XQENGBIVSA-N |
CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N) OC1OC4C(C(C(C(O4)CO)N)O)O)O; O3C(OC1OC(C O)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N) C(O)C2O)C(N)CC34; CN[CH]1[CH](O)[CH]2O[C H](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[C H](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[ CH](O)[CH]4O; CN[C@H]1[C@H]([C@@H]2[C@H] (C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C @@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@ @H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O; CN [C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@ H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C [C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N )[C@H](O)[C@H]4O |
APRAMYCIN; NEBRAMYCIN II; 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE |
| 18639 | AM3 DB07367 ZINC000038377610 |
4 | C15 H28 N2 O5 | InChI=1S/C15H28N2O5/c1-2- 3-4-5-6-7-8-16-15-17-10(9 -22-15)11(18)12(19)13(20) 14(17)21/h10-14,18-21H,2- 9H2,1H3/b16-15-/t10-,11+, 12+,13-,14+/m1/s1; QJILQIWQVOAQBB-FOERHGQSSA-N |
N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC; C CCCCCCCN=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@ H](O)[C@H](O)N12; CCCCCCCC/N=C\1/N2[C@H] (CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O; CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O )[CH](O)N12; CCCCCCCCN=C1N2C(CO1)C(C(C(C 2O)O)O)O |
(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| 18640 | AM4 CHEMBL186483 DB07368 ZINC000001706264 |
1 | C8 H10 N2 O2 S | InChI=1S/C8H10N2O2S/c1-13 (11,12)7-4-2-6(3-5-7)8(9) 10/h2-5H,1H3,(H3,9,10); ANPBNAUKOUYEGJ-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccc(cc1)C(N)=N; O=S(=O)(c1 ccc(C(=[N@H])N)cc1)C; CS(=O)(=O)c1ccc(cc 1)C(=N)N |
4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE |
| 18641 | AM5 CHEMBL408070 ZINC000053206577 |
1 | C31 H30 F3 N7 O2 | InChI=1S/C31H30F3N7O2/c1- 20-6-7-21(28(42)37-24-5-3 -4-22(17-24)31(32,33)34)1 6-27(20)29(43)38-25-18-35 -30(36-19-25)39-23-8-10-2 6(11-9-23)41-14-12-40(2)1 3-15-41/h3-11,16-19H,12-1 5H2,1-2H3,(H,37,42)(H,38, 43)(H,35,36,39); JZLAJYOZJKREKH-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)C(= O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5; Cc1 ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN( CC4)C)C(=O)Nc5cccc(c5)C(F)(F)F; CN1CCN(C C1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc 5cccc(c5)C(F)(F)F)cn3)cc2 |
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
| 18642 | AM6 CHEMBL271140 ZINC000053059129 |
1 | C32 H32 F3 N7 O2 | InChI=1S/C32H32F3N7O2/c1- 20-7-8-23(38-29(43)26-5-4 -6-28(21(26)2)32(33,34)35 )17-27(20)30(44)39-24-18- 36-31(37-19-24)40-22-9-11 -25(12-10-22)42-15-13-41( 3)14-16-42/h4-12,17-19H,1 3-16H2,1-3H3,(H,38,43)(H, 39,44)(H,36,37,40); YNJXLRWECIJSPA-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O )c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2; Cc1c cc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(C C4)C)NC(=O)c5cccc(c5C)C(F)(F)F; FC(F)(F) c1cccc(c1C)C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cn c(nc3)Nc4ccc(cc4)N5CCN(C)CC5 |
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide |
| 18643 | AM7 CHEMBL505896 |
2 | C35 H35 F N4 O5 | InChI=1S/C35H35FN4O5/c1-3 9-34(19-24-7-4-3-5-8-24)3 8-23-27(35(39)41)25-9-10- 31(28(36)20-25)45-30-11-1 2-37-29-22-33(32(42-2)21- 26(29)30)44-16-6-13-40-14 -17-43-18-15-40/h3-5,7-12 ,20-23H,6,13-19H2,1-2H3; PEGWVOKOYYAQEV-UHFFFAOYSA-N |
CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3c c(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6; COc1cc 2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4= O)ccnc2cc1OCCCN6CCOCC6; O=C1N(C(=NC=C1c5 ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c( F)c5)Cc6ccccc6)C |
2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one |
| 18644 | AM8 DB07369 ZINC000016052528 |
1 | C23 H22 Cl N3 O3 S | InChI=1S/C23H22ClN3O3S/c1 -13-14(2)22(25-15(13)3)12 -20-19-11-18(8-9-21(19)26 -23(20)28)31(29,30)27(4)1 7-7-5-6-16(24)10-17/h5-11 ,25H,12H2,1-4H3; YMJLSOJLEXWATP-UHFFFAOYSA-N |
Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(= O)(=O)N(C)c4cccc(c4)Cl)C; CN(c1cccc(Cl)c 1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C )C(=O)N=C3C=C2; Clc1cccc(c1)N(C)S(=O)(=O )C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C= C4 |
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide |
| 18645 | AM9 CHEMBL410295 ZINC000053214756 |
1 | C31 H30 N8 O | InChI=1S/C31H30N8O/c1-20- 7-6-8-21(2)27(20)39-29(40 )24-19-32-30(35-28(24)38- 26-10-5-4-9-25(26)34-31(3 8)39)33-22-11-13-23(14-12 -22)37-17-15-36(3)16-18-3 7/h4-14,19H,15-18H2,1-3H3 ,(H,32,33,35); BHJJWVDKNXABFS-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6cccc c6n5c4n3)c7c(C)cccc7C)cc2; Cc1cccc(c1N2c 3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN (CC7)C)C2=O)C; O=C3N(c1c(cccc1C)C)c6nc7c cccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5 |
6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one |
| 18646 | AMA | 0 | C13 H19 N2 O9 P | InChI=1/C13H19N2O9P/c1-7- 11(18)9(8(4-14-7)6-24-25( 21,22)23)5-15-13(2,12(19) 20)3-10(16)17/h4,15,18H,3 ,5-6H2,1-2H3,(H,16,17)(H, 19,20)(H2,21,22,23)/t13-/ m0/s1/f/h16,19,21-22H; ZFKRUCNEKPIDBK-LDTOWYNPDC |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)= O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C NC(C)(CC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP (=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O; O= C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC( =O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC (O)=O)C(O)=O)c1O |
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID; N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE |
| 18647 | AMB CHEMBL295971 DB03611 |
0 | C5 H9 N O3 | InChI=1S/C5H9NO3/c1-9-3-2 -4(6)5(7)8/h2-4H,6H2,1H3, (H,7,8)/b3-2-/t4-/m0/s1; HLOPMQJRUIOMJO-SWOZAWMQSA-N |
CO\C=C/[C@H](N)C(O)=O; O=C(O)C(/C=C\OC)N ; COC=C[CH](N)C(O)=O; COC=CC(C(=O)O)N; C O\C=C/[C@@H](C(=O)O)N |
L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID |
| 18648 | AMC DB02435 |
2 | C7 H16 N | InChI=1S/C7H15N/c8-6-7-4- 2-1-3-5-7/h7H,1-6,8H2/p+1; AVKNGPAMCBSNSO-UHFFFAOYSA-O |
C1CCC(CC1)C[NH3+]; [NH3+]CC1CCCCC1 | AMINOMETHYLCYCLOHEXANE |
| 18649 | AMD ZINC000058639124 |
0 | C14 H19 N6 O9 P | InChI=1S/C14H19N6O9P/c15- 6(1-10(22)23)14(24)29-30( 25,26)27-3-8-7(21)2-9(28- 8)20-5-19-11-12(16)17-4-1 8-13(11)20/h4-9,21H,1-3,1 5H2,(H,22,23)(H,25,26)(H2 ,16,17,18)/t6-,7-,8+,9+/m 0/s1; HIZUKUAUIJEUGQ-RBXMUDONSA-N |
N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H] 1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23; N[CH ](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C [CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(c n2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O C(=O)[C@H](CC(=O)O)N)O)N; O=C(O)CC(N)C(= O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O C(=O)C(CC(=O)O)N)O)N |
ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| 18650 | AME DB01646 ZINC000001529501 |
19 | C7 H13 N O3 S | InChI=1S/C7H13NO3S/c1-5(9 )8-6(7(10)11)3-4-12-2/h6H ,3-4H2,1-2H3,(H,8,9)(H,10 ,11)/t6-/m0/s1; XUYPXLNMDZIRQH-LURJTMIESA-N |
CC(=O)NC(CCSC)C(=O)O; CC(=O)N[C@@H](CCSC )C(=O)O; O=C(NC(C(=O)O)CCSC)C; CSCC[C@H] (NC(C)=O)C(O)=O; CSCC[CH](NC(C)=O)C(O)=O |
N-ACETYLMETHIONINE |
| 18651 | AMF DB07370 ZINC000053683014 |
6 | C15 H28 N2 O4 S | InChI=1S/C15H28N2O4S/c1-2 -3-4-5-6-7-8-16-15-17-10( 9-22-15)11(18)12(19)13(20 )14(17)21/h10-14,18-21H,2 -9H2,1H3/b16-15-/t10-,11- ,12+,13-,14+/m1/s1; HXWFEIXEWVGTGU-KRIYVDMXSA-N |
CCCCCCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O) [CH](O)N12; N(=C1\SCC2N1C(O)C(O)C(O)C2O) \CCCCCCCC; CCCCCCCCN=C1N2[C@H](CS1)[C@H] ([C@@H]([C@H]([C@@H]2O)O)O)O; CCCCCCCCN= C1N2C(CS1)C(C(C(C2O)O)O)O; CCCCCCCCN=C1S C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]( O)N12 |
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| 18652 | AMG CHEMBL467773 DB02100 ZINC000004262102 |
63 | C7 H14 O6 | InChI=1S/C7H14O6/c1-12-7- 6(11)5(10)4(9)3(2-8)13-7/ h3-11H,2H2,1H3/t3-,4+,5+, 6-,7+/m1/s1; HOVAGTYPODGVJG-PZRMXXKTSA-N |
OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@@H]([ C@H]([C@H]([C@H](O1)CO)O)O)O; CO[CH]1O[C H](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C( O1)CO)O)O)O; CO[C@H]1O[C@H](CO)[C@H](O)[ C@H](O)[C@H]1O |
methyl alpha-D-galactopyranoside; ALPHA-METHYL-D-GALACTOSIDE; methyl alpha-D-galactoside; methyl D-galactoside; methyl galactoside |
| 18653 | AMH CHEMBL877 DB00302 ZINC000100071256 |
11 | C8 H15 N O2 | InChI=1S/C8H15NO2/c9-5-6- 1-3-7(4-2-6)8(10)11/h6-7H ,1-5,9H2,(H,10,11)/t6-,7-; GYDJEQRTZSCIOI-LJGSYFOKSA-N |
O=C(O)C1CCC(CN)CC1; NC[C@@H]1CC[C@H](CC1 )C(O)=O; C1CC(CCC1CN)C(=O)O; NC[CH]1CC[C H](CC1)C(O)=O |
TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID |
| 18654 | AMI CHEMBL1230969 DB04404 ZINC000033821203 |
24 | C9 H16 N2 O4 | InChI=1S/C9H16N2O4/c1-11( 2)9-10-5-7(14)6(13)4(3-12 )8(5)15-9/h4-8,12-14H,3H2 ,1-2H3/t4-,5-,6-,7-,8+/m1 /s1; MKJAYSJDHSEFRI-PVFLNQBWSA-N |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H ]2O1)CO)O)O; CN(C)C1=NC2C(C(C(C2O1)CO)O) O; N1=C(OC2C1C(O)C(O)C2CO)N(C)C; CN(C)C1 =N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1; CN (C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO )[C@@H]2O1 |
ALLOSAMIZOLINE |
| 18655 | AMJ CHEMBL58322 ZINC000029562604 |
1 | C13 H18 N2 O3 | InChI=1S/C13H18N2O3/c1-10 (16)15-12(9-18-2)13(17)14 -8-11-6-4-3-5-7-11/h3-7,1 2H,8-9H2,1-2H3,(H,14,17)( H,15,16)/t12-/m0/s1; VPPJLAIAVCUEMN-LBPRGKRZSA-N |
O=C(NC(C(=O)NCc1ccccc1)COC)C; CC(=O)NC(C OC)C(=O)NCc1ccccc1; COC[C@H](NC(C)=O)C(= O)NCc1ccccc1; COC[CH](NC(C)=O)C(=O)NCc1c cccc1; CC(=O)N[C@@H](COC)C(=O)NCc1ccccc1 |
N~2~-acetyl-N-benzyl-O-methyl-L-serinamide |
| 18656 | AML DB02045 ZINC000001586308 |
2 | C5 H13 N | InChI=1S/C5H13N/c1-2-3-4- 5-6/h2-6H2,1H3; DPBLXKKOBLCELK-UHFFFAOYSA-N |
NCCCCC; CCCCCN | AMYLAMINE |
| 18657 | AMM ZINC000195809084 |
1 | C8 H19 N O3 Si | InChI=1S/C8H19NO3Si/c1-7( 2)3-8(4-10)5-13(11,12)6-9 /h4,7-8,11-12H,3,5-6,9H2, 1-2H3/t8-/m0/s1; ZZKRIEGAOOCWBS-QMMMGPOBSA-N |
CC(C)CC(C[Si](CN)(O)O)C=O; CC(C)C[CH](C[ Si](O)(O)CN)C=O; CC(C)C[C@H](C[Si](O)(O) CN)C=O; O=CC(CC(C)C)C[Si](O)(O)CN; CC(C) C[C@H](C[Si](CN)(O)O)C=O |
(2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYLPENTANAL |
| 18658 | AMN ZINC000005884110 |
3 | C12 H22 N2 O8 | InChI=1S/C12H22N2O8/c1-5( 15)14-8-6(16)3-12(21-2,11 (19)20)22-10(8)9(18)7(17) 4-13/h6-10,16-18H,3-4,13H 2,1-2H3,(H,14,15)(H,19,20 )/t6-,7+,8+,9+,10+,12+/m0 /s1; LMLQOZLLZRAPEM-MIDKXNQYSA-N |
O=C(O)C1(OC)OC(C(O)C(O)CN)C(NC(=O)C)C(O) C1; CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O) OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O 1)[CH](O)[CH](O)CN)C(O)=O; CC(=O)N[C@@H] 1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CN)O) O)(C(=O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H] (NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CN)C( O)=O |
methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID; methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid |
| 18659 | AMO DB01895 ZINC000031976613 |
8 | C14 H19 N6 O10 P | InChI=1S/C14H19N6O10P/c15 -5(1-7(21)22)14(25)30-31( 26,27)28-2-6-9(23)10(24)1 3(29-6)20-4-19-8-11(16)17 -3-18-12(8)20/h3-6,9-10,1 3,23-24H,1-2,15H2,(H,21,2 2)(H,26,27)(H2,16,17,18)/ t5-,6+,9+,10+,13+/m0/s1; QPBSGQWTJLPZNF-VWJPMABRSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O )(O)OC(=O)[C@H](CC(=O)O)N)O)O)N; N[CH](C C(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH] (O)[CH]1O)n2cnc3c(N)ncnc23; O=C(O)CC(N)C (=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O )C3O; N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)O C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N )ncnc23 |
ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE |
| 18660 | AMP CHEMBL752 DB00131 ZINC000003860156 |
2272 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6-,7-,1 0-/m1/s1; UDMBCSSLTHHNCD-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1 nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
ADENOSINE MONOPHOSPHATE |
| 18661 | AMQ CHEMBL276815 DB02057 ZINC000002047472 |
19 | C7 H10 N2 O4 | InChI=1S/C7H10N2O4/c1-3-4 (6(10)9-13-3)2-5(8)7(11)1 2/h5H,2,8H2,1H3,(H,9,10)( H,11,12)/t5-/m0/s1; UUDAMDVQRQNNHZ-YFKPBYRVSA-N |
Cc1c(c(no1)O)C[C@@H](C(=O)O)N; Cc1c(c(no 1)O)CC(C(=O)O)N; Cc1onc(O)c1C[CH](N)C(O) =O; Cc1onc(O)c1C[C@H](N)C(O)=O; O=C(O)C( N)Cc1c(onc1O)C |
(S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID; AMPA |
| 18662 | AMR CHEMBL945 DB00594 ZINC000004340269 |
2 | C6 H8 Cl N7 O | InChI=1S/C6H8ClN7O/c7-2-4 (9)13-3(8)1(12-2)5(15)14- 6(10)11/h(H4,8,9,13)(H4,1 0,11,14,15); XSDQTOBWRPYKKA-UHFFFAOYSA-N |
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N; NC(=N) NC(=O)c1nc(Cl)c(N)nc1N; Clc1nc(C(=O)NC(= [N@H])N)c(nc1N)N |
3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE; AMILORIDE |
| 18663 | AMS DB04203 |
1 | C6 H7 Hg N2 O2 S | InChI=1S/C6H7N2O2S.Hg/c7- 5-1-3-6(4-2-5)11(8,9)10;/ h1,3-4H,7H2,(H2,8,9,10);; KGGLGSZFQPTPPT-UHFFFAOYSA-N |
Nc1ccc(cc1[Hg])[S](N)(=O)=O; c1cc(c(cc1S (=O)(=O)N)[Hg])N; O=S(=O)(c1cc([Hg])c(N) cc1)N |
3-MERCURI-4-AMINOBENZENESULFONAMIDE |
| 18664 | AMT CHEMBL344760 DB20033 ZINC000008579603 |
3 | C3 H4 N2 S | InChI=1S/C3H4N2S/c4-3-5-1 -2-6-3/h1-2H,(H2,4,5); RAIPHJJURHTUIC-UHFFFAOYSA-N |
c1csc(n1)N; Nc1sccn1; n1ccsc1N | 2-AMINOTHIAZOLE |
| 18665 | AMU ZINC000004095908 |
39 | C11 H19 N O8 | InChI=1S/C11H19NO8/c1-4(1 0(16)17)19-9-7(12-5(2)14) 11(18)20-6(3-13)8(9)15/h4 ,6-9,11,13,15,18H,3H2,1-2 H3,(H,12,14)(H,16,17)/t4- ,6-,7-,8-,9-,11-/m1/s1; MNLRQHMNZILYPY-YVNCZSHWSA-N |
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1 NC(C)=O)C(O)=O; O=C(O)C(OC1C(O)C(OC(O)C1 NC(=O)C)CO)C; CC(C(=O)O)OC1C(C(OC(C1O)CO )O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O)[C@@H ](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O; C[ C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H] ([C@H]1O)CO)O)NC(=O)C |
N-acetyl-beta-muramic acid; N-acetyl-muramic acid; BETA-N-ACETYLMURAMIC ACID |
| 18666 | AMV ZINC000058650293 |
13 | C12 H21 N O8 | InChI=1S/C12H21NO8/c1-5(1 1(17)18)20-10-8(13-6(2)15 )12(19-3)21-7(4-14)9(10)1 6/h5,7-10,12,14,16H,4H2,1 -3H3,(H,13,15)(H,17,18)/t 5-,7-,8-,9-,10-,12-/m1/s1; UXEQYDNCHCKBIL-PKKPQKKZSA-N |
CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C; C [C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H ]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](CO )[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O ; O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H ](C)C(O)=O)[C@H]1NC(C)=O |
methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside; METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE; methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucoside; methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucoside; methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-glucoside |
| 18667 | AMW | 1 | C10 H14 N5 O7 W | InChI=1S/C10H12N5O4.2H2O. O.W/c11-8-5-9(13-2-12-8)1 5(3-14-5)10-7(18)6(17)4(1 -16)19-10;;;;/h2-4,6-7,10 ,17-18H,1H2,(H2,11,12,13) ;2*1H2;;/q-1;;;;+3/p-2/t4 -,6-,7-,10-;;;;/m1..../s1; FJSJQPRHXPUMLC-KWIZKVQNSA-L |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O )=O)[C@@H](O)[C@H]3O; O=[W](O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)CO[W](=O)(O)O)O)O)N; Nc1n cnc2n(cnc12)[CH]3O[CH](CO[W](O)(O)=O)[CH ](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@ H]([C@@H]([C@H](O3)CO[W](=O)(O)O)O)O)N |
ADENOSINE MONOTUNGSTATE |
| 18668 | AMX ZINC000098208664 |
1 | C23 H39 N8 O17 P3 | InChI=1S/C23H39N8O17P3/c1 -23(2,18(35)21(36)27-7-5- 14(33)26-6-3-4-13(24)32)9 -45-51(42,43)48-50(40,41) 44-8-12-17(47-49(37,38)39 )16(34)22(46-12)31-11-30- 15-19(25)28-10-29-20(15)3 1/h10-12,16-18,22,34-35H, 3-9H2,1-2H3,(H2,24,32)(H, 26,33)(H,27,36)(H,40,41)( H,42,43)(H2,25,28,29)(H2, 37,38,39)/t12-,16-,17-,18 +,22-/m1/s1; RMWCNISNSABOOL-GRFIIANRSA-N |
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1 O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc 3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC( N)=O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)N CCC(=O)NCCCC(=O)N)O; CC(C)(CO[P@](=O)(O) O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C( =O)NCCC(=O)NCCCC(=O)N)O; CC(C)(CO[P](O)( =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O [P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O )NCCC(=O)NCCCC(N)=O; O=C(N)CCCNC(=O)CCNC (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC (n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O |
AMIDOCARBOXYMETHYLDETHIA COENZYME *A |
| 18669 | AMY ZINC000058638487 |
3 | C27 H38 N2 O9 | InChI=1S/C27H38N2O9/c1-6- 7-8-10-19-24(38-21(31)13- 15(2)3)17(5)37-27(35)22(1 6(4)36-26(19)34)29-25(33) 18-11-9-12-20(23(18)32)28 -14-30/h9,11-12,14-17,19, 22,24,32H,6-8,10,13H2,1-5 H3,(H,28,30)(H,29,33)/t16 -,17+,19+,22-,24-/m0/s1; ZVYMCLIDNNTNCL-BJDKEMKCSA-N |
CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@ H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O )CC(C)C; CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC (=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C; CCCC C[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH ](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O; CC CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)O C(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H]( C)OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC( C(OC(=O)CC(C)C)C(C(=O)OC2C)CCCCC)C |
ANTIMYCIN |
| 18670 | AMZ CHEMBL483849 DB01700 ZINC000004096500 |
61 | C9 H15 N4 O8 P | InChI=1S/C9H15N4O8P/c10-7 -4(8(11)16)12-2-13(7)9-6( 15)5(14)3(21-9)1-20-22(17 ,18)19/h2-3,5-6,9,14-15H, 1,10H2,(H2,11,16)(H2,17,1 8,19)/t3-,5-,6-,9-/m1/s1; NOTGFIUVDGNKRI-UUOKFMHZSA-N |
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH] 2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N; O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N) C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]2O)c1N |
AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE; AICAR |
| 18671 | AN0 ZINC000004763049 |
12 | C7 H13 N O3 | InChI=1S/C7H13NO3/c1-3-4- 6(7(10)11)8-5(2)9/h6H,3-4 H2,1-2H3,(H,8,9)(H,10,11) /t6-/m0/s1; BSYFPUSAWVWWDG-LURJTMIESA-N |
CCC[CH](NC(C)=O)C(O)=O; CCC[C@H](NC(C)=O )C(O)=O; CCCC(C(=O)O)NC(=O)C; CCC[C@@H]( C(=O)O)NC(=O)C; O=C(NC(C(=O)O)CCC)C |
N-ACETYL-L-NORVALINE |
| 18672 | AN1 DB07371 ZINC000002047784 |
4 | C18 H16 O2 | InChI=1S/C18H16O2/c1-12-1 3-6-2-4-8-15(13)17(10-11- 18(19)20)16-9-5-3-7-14(12 )16/h2-9H,10-11H2,1H3,(H, 19,20); CKQINRXZVYBCSC-UHFFFAOYSA-N |
Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O; O=C(O)C Cc2c3c(c(c1c2cccc1)C)cccc3; Cc1c2ccccc2c (CCC(O)=O)c3ccccc13 |
3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID |
| 18673 | AN2 CHEMBL574810 |
58 | C10 H16 N6 O9 P2 | InChI=1S/C10H16N6O9P2/c11 -8-5-9(14-2-13-8)16(3-15- 5)10-7(18)6(17)4(24-10)1- 23-27(21,22)25-26(12,19)2 0/h2-4,6-7,10,17-18H,1H2, (H,21,22)(H2,11,13,14)(H3 ,12,19,20)/t4-,6-,7-,10-/ m1/s1; FQMDCEJHLOLKLI-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(N)O)O)O)N; O=P(O)(OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3O)N; Nc1ncnc2n(cn c12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N) (O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O )(O)O[P@](=O)(N)O)O)O)N; Nc1ncnc2n(cnc12 )[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH ](O)[CH]3O |
AMP PHOSPHORAMIDATE |
| 18674 | AN3 CHEMBL333179 ZINC000001586329 |
2 | C14 H10 | InChI=1S/C14H10/c1-2-6-12 -10-14-8-4-3-7-13(14)9-11 (12)5-1/h1-10H; MWPLVEDNUUSJAV-UHFFFAOYSA-N |
c1ccc2cc3ccccc3cc2c1; c3ccc2cc1ccccc1cc2 c3 |
ANTHRACENE |
| 18675 | AN4 CHEMBL1230982 ZINC000014722833 |
7 | C10 H12 N2 | InChI=1S/C10H12N2/c1-2-7- 12-10(5-1)9-4-3-6-11-8-9/ h3-4,6,8H,1-2,5,7H2; AUBPMADJYNSPOA-UHFFFAOYSA-N |
c1cc(cnc1)C2=NCCCC2; C1CCC(=NC1)c2cccnc2 ; n2cc(C1=NCCCC1)ccc2 |
3,4,5,6-tetrahydro-2,3'-bipyridine; anabaseine |
| 18676 | AN5 CHEMBL1199970 ZINC000001634366 |
6 | C10 H14 N2 O | InChI=1S/C10H14N2O/c11-6- 2-1-5-10(13)9-4-3-7-12-8- 9/h3-4,7-8H,1-2,5-6,11H2; GSEJHUSUJYZWBW-UHFFFAOYSA-N |
NCCCCC(=O)c1cccnc1; c1cc(cnc1)C(=O)CCCCN ; O=C(c1cccnc1)CCCCN |
5-amino-1-pyridin-3-ylpentan-1-one |
| 18677 | AN6 CHEMBL1614837 ZINC000064746608 |
7 | C16 H25 N7 O5 | InChI=1S/C16H25N7O5/c1-2- 22(4-3-8(17)16(26)27)5-9- 11(24)12(25)15(28-9)23-7- 21-10-13(18)19-6-20-14(10 )23/h6-9,11-12,15,24-25H, 2-5,17H2,1H3,(H,26,27)(H2 ,18,19,20)/t8-,9+,11+,12+ ,15+/m0/s1; GAMUFACDOHMHSZ-OPYVMVOTSA-N |
CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H] (O)[C@@H]1O)n2cnc3c(N)ncnc23; CCN(CC[CH] (N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cn c3c(N)ncnc23; CC[N@@](CC[C@@H](C(=O)O)N) C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc nc3N)O)O; O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c (ncnc12)N)C(O)C3O; CCN(CCC(C(=O)O)N)CC1C (C(C(O1)n2cnc3c2ncnc3N)O)O |
5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine |
| 18678 | AN7 ZINC000058631618 |
13 | C11 H12 N O8 P | InChI=1S/C11H12NO8P/c1-6- 10(14)8(2-3-9(13)11(15)16 )7(4-12-6)5-20-21(17,18)1 9/h2-4,14H,5H2,1H3,(H,15, 16)(H2,17,18,19)/b3-2+; FYMYHYJKCICXRI-NSCUHMNNSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1 O; O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O) (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=CC (=O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(/C= C/C(=O)C(O)=O)c1O |
(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid |
| 18679 | AN8 ZINC000001570978 |
0 | C9 H19 N O2 | InChI=1S/C9H19NO2/c1-2-3- 4-5-6-7-8(10)9(11)12/h8H, 2-7,10H2,1H3,(H,11,12)/t8 -/m0/s1; JVPFOKXICYJJSC-QMMMGPOBSA-N |
CCCCCCCC(C(=O)O)N; CCCCCCC[CH](N)C(O)=O; CCCCCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCCCC CC; CCCCCCC[C@H](N)C(O)=O |
(2S)-2-aminononanoic acid |
| 18680 | AN9 CHEMBL144664 ZINC000013556209 |
0 | C28 H36 N4 O4 | InChI=1S/C28H36N4O4/c1-5- 31(6-2)17-15-23(33)29-21- 13-9-11-19-25(21)27(35)20 -12-10-14-22(26(20)28(19) 36)30-24(34)16-18-32(7-3) 8-4/h9-14H,5-8,15-18H2,1- 4H3,(H,29,33)(H,30,34); VJLWMFJSEUYNRS-UHFFFAOYSA-N |
O=C(Nc3c2C(=O)c1cccc(c1C(=O)c2ccc3)NC(=O )CCN(CC)CC)CCN(CC)CC; CCN(CC)CCC(=O)Nc1c ccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c 12; CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c3cccc( c3C2=O)NC(=O)CCN(CC)CC |
1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DIONE |
| 18681 | ANA ZINC000031976737 |
11 | C14 H23 N O10 | InChI=1S/C14H23NO10/c1-6( 17)15-10-9(24-7(2)18)4-14 (23-3,13(21)22)25-12(10)1 1(20)8(19)5-16/h8-12,16,1 9-20H,4-5H2,1-3H3,(H,15,1 7)(H,21,22)/t8-,9+,10-,11 -,12-,14-/m1/s1; LWHOUUJWFGBXPR-SVALUAMDSA-N |
CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O 1)[CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@ H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H ](O)[C@H](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@ H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C (=O)O)OC)OC(=O)C; O=C(O)C1(OC)OC(C(O)C(O )CO)C(NC(=O)C)C(OC(=O)C)C1; CC(=O)NC1C(C C(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C |
methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID; methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid |
| 18682 | ANB CHEMBL1078534 DB07373 ZINC000003881421 |
12 | C19 H24 O2 | InChI=1S/C19H24O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h7,9,11,14-16H, 3-6,8,10H2,1-2H3/t14-,15- ,16-,18-,19-/m0/s1; LUJVUUWNAPIQQI-QAGGRKNESA-N |
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C; O =C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C ; C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C )[CH]1CCC2=O; C[C@]12CC[C@H]3[C@H]([C@@H ]1CCC2=O)CCC4=CC(=O)C=C[C@]34C; C[C@]12C C[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@ H]1CCC2=O |
ANDROSTA-1,4-DIENE-3,17-DIONE |
| 18683 | ANC CHEMBL82321 DB01976 ZINC000001689948 |
4 | C14 H11 N | InChI=1S/C14H11N/c15-14-7 -3-6-12-8-10-4-1-2-5-11(1 0)9-13(12)14/h1-9H,15H2; YUENFNPLGJCNRB-UHFFFAOYSA-N |
c3cc2cc1cccc(N)c1cc2cc3; c1ccc2cc3c(cccc 3N)cc2c1; Nc1cccc2cc3ccccc3cc12 |
ANTHRACEN-1-YLAMINE; AMINOANTHRACENE |
| 18684 | AND CHEMBL90593 DB01708 ZINC000003807917 |
10 | C19 H28 O2 | InChI=1S/C19H28O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h3,13-16,20H,4- 11H2,1-2H3/t13-,14-,15-,1 6-,18-,19-/m0/s1; FMGSKLZLMKYGDP-USOAJAOKSA-N |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[ C@]34C)[C@@H]1CCC2=O; O=C3CCC4C1C(C2(C(= CC1)CC(O)CC2)C)CCC34C; C[C]12CC[CH]3[CH] (CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O; C[C@ ]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@ ]3(CC[C@@H](C4)O)C; CC12CCC3C(C1CCC2=O)C C=C4C3(CCC(C4)O)C |
3-BETA-HYDROXY-5-ANDROSTEN-17-ONE |
| 18685 | ANE CHEMBL226345 DB00173 |
0 | C5 H5 N5 | InChI=1/C5H5N5/c6-4-3-5(9 -1-7-3)10-2-8-4/h1-2H,(H3 ,6,7,8,9,10)/f/h9H,6H2; GFFGJBXGBJISGV-KYDDBTJZCX |
Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N ; n1c(c2ncnc2nc1)N |
ADENINE |
| 18686 | ANF ZINC000001671624 |
2 | C14 H10 O | InChI=1S/C14H10O/c15-14-1 2-7-3-1-5-10(12)9-11-6-2- 4-8-13(11)14/h1-9,15H; AUKRYONWZHRJRE-UHFFFAOYSA-N |
Oc1c2ccccc2cc3ccccc13; Oc2c3c(cc1c2cccc1 )cccc3; c1ccc2c(c1)cc3ccccc3c2O |
ANTHRONE |
| 18687 | ANG CHEMBL8040 ZINC000013514984 |
2 | C5 H6 N6 O | InChI=1S/C5H6N6O/c6-4-8-1 -2(9-4)10-5(7)11-3(1)12/h (H6,6,7,8,9,10,11,12); WYDKPTZGVLTYPG-UHFFFAOYSA-N |
NC1=Nc2[nH]c(N)nc2C(=O)N1; O=C1c2nc(nc2N =C(N1)N)N; c12c([nH]c(n1)N)N=C(NC2=O)N |
8-AMINOGUANINE |
| 18688 | ANH DB01737 |
11 | C20 H24 N4 O5 S | InChI=1S/C20H24N4O5S/c1-1 3-6-8-16(9-7-13)30(27,28) 23-12-18(25)24-17(20(26)2 9-2)11-14-4-3-5-15(10-14) 19(21)22/h3-10,17,23H,11- 12H2,1-2H3,(H3,21,22)(H,2 4,25)/t17-/m0/s1; YAEIKQDHLCFGAA-KRWDZBQOSA-N |
O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc 2cc(ccc2)C(=[N@H])N; Cc1ccc(cc1)S(=O)(=O )NCC(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)OC; CO C(=O)[CH](Cc1cccc(c1)C(N)=N)NC(=O)CN[S]( =O)(=O)c2ccc(C)cc2; Cc1ccc(cc1)S(=O)(=O) NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC ; COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)C N[S](=O)(=O)c2ccc(C)cc2 |
METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE; NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER |
| 18689 | ANI CHEMBL1162294 ZINC000000164442 |
0 | C7 H6 F3 N | InChI=1S/C7H6F3N/c8-7(9,1 0)5-1-3-6(11)4-2-5/h1-4H, 11H2; ODGIMMLDVSWADK-UHFFFAOYSA-N |
Nc1ccc(cc1)C(F)(F)F; c1cc(ccc1C(F)(F)F)N ; FC(F)(F)c1ccc(N)cc1 |
4-(trifluoromethyl)aniline |
| 18690 | ANJ ZINC000058631621 |
14 | C28 H40 N2 O9 | InChI=1S/C28H40N2O9/c1-6- 8-9-10-12-20-24(39-26(34) 16(3)7-2)18(5)38-28(36)22 (17(4)37-27(20)35)30-25(3 3)19-13-11-14-21(23(19)32 )29-15-31/h11,13-18,20,22 ,24,32H,6-10,12H2,1-5H3,( H,29,31)(H,30,33)/t16-,17 +,18-,20+,22-,24-/m0/s1; UPHOMQADKXDOFD-UKHQZXFMSA-N |
CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)O C(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)O C1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(O C(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C; CCCCCC C1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O )NC=O)C)OC(=O)C(C)CC; CCCCCC[C@@H]1[C@H] ([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O) c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC; CCC CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H] (C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C @@H](C)OC1=O |
(2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE |
| 18691 | ANK ZINC000091044511 |
1 | C10 H17 N6 O12 P3 | InChI=1S/C10H17N6O12P3/c1 1-8-5-9(13-2-12-8)16(3-14 -5)10-7(18)6(17)4(27-10)1 -26-31(24,25)28-30(22,23) 15-29(19,20)21/h2-4,6-7,1 0,17-18H,1H2,(H,24,25)(H2 ,11,12,13)(H4,15,19,20,21 ,22,23)/t4-,6-,7-,10-/m0/ s1; PVKSNHVPLWYQGJ-DEGSGYPDSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P] (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12) [C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P ](O)(O)=O)[C@H](O)[C@@H]3O; c1nc(c2c(n1) n(cn2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO[P@ @](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O)N; O =P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(O)C3O |
9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine |
| 18692 | ANL CHEMBL538 DB06728 ZINC000017886255 |
14 | C6 H7 N | InChI=1S/C6H7N/c7-6-4-2-1 -3-5-6/h1-5H,7H2; PAYRUJLWNCNPSJ-UHFFFAOYSA-N |
c1ccc(cc1)N; Nc1ccccc1 | ANILINE |
| 18693 | ANM CHEMBL423192 DB07374 ZINC000000000954 |
0 | C14 H19 N O4 | InChI=1S/C14H19NO4/c1-9(1 6)19-14-12(15-8-13(14)17) 7-10-3-5-11(18-2)6-4-10/h 3-6,12-15,17H,7-8H2,1-2H3 /t12-,13+,14+/m1/s1; YKJYKKNCCRKFSL-RDBSUJKOSA-N |
CC(=O)OC1C(CNC1Cc2ccc(cc2)OC)O; COc1ccc( C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1; O=C( OC1C(NCC1O)Cc2ccc(OC)cc2)C; CC(=O)O[C@@H ]1[C@H](CN[C@@H]1Cc2ccc(cc2)OC)O; COc1cc c(C[CH]2NC[CH](O)[CH]2OC(C)=O)cc1 |
ANISOMYCIN |
| 18694 | ANN CHEMBL21932 DB02795 ZINC000000332748 |
35 | C8 H8 O3 | InChI=1S/C8H8O3/c1-11-7-4 -2-6(3-5-7)8(9)10/h2-5H,1 H3,(H,9,10); ZEYHEAKUIGZSGI-UHFFFAOYSA-N |
COc1ccc(cc1)C(O)=O; COc1ccc(cc1)C(=O)O; O=C(O)c1ccc(OC)cc1 |
4-METHOXYBENZOIC ACID; P-ANISIC ACID |
| 18695 | ANO CHEMBL1230988 DB07375 ZINC000004096200 |
2 | C19 H28 O2 | InChI=1S/C19H28O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12,14-16H,3-11 H2,1-2H3/t12-,14+,15+,16+ ,18+,19+/m1/s1; RAJWOBJTTGJROA-QJISAEMRSA-N |
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[ C@@]4(C)[C@H]3CCC4=O; O=C3CC4CCC2C1C(C(= O)CC1)(CCC2C4(C)CC3)C; C[C@]12CCC(=O)C[C @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O )C; CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C; C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C )[CH]3CCC4=O |
5-BETA-ANDROSTANE-3,17-DIONE |
| 18696 | ANP CHEMBL1230989 ZINC000008660410 |
3483 | C10 H17 N6 O12 P3 | InChI=1S/C10H17N6O12P3/c1 1-8-5-9(13-2-12-8)16(3-14 -5)10-7(18)6(17)4(27-10)1 -26-31(24,25)28-30(22,23) 15-29(19,20)21/h2-4,6-7,1 0,17-18H,1H2,(H,24,25)(H2 ,11,12,13)(H4,15,19,20,21 ,22,23)/t4-,6-,7-,10-/m1/ s1; PVKSNHVPLWYQGJ-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P] (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P ](O)(O)=O)[C@@H](O)[C@H]3O; O=P(O)(O)NP( =O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C (O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(N P(=O)(O)O)O)O)O)N |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
| 18697 | ANQ CHEMBL395653 ZINC000001529526 |
2 | C12 H6 O2 | InChI=1S/C12H6O2/c13-11-8 -5-1-3-7-4-2-6-9(10(7)8)1 2(11)14/h1-6H; AFPRJLBZLPBTPZ-UHFFFAOYSA-N |
O=C1C(=O)c2cccc3cccc1c23; c1cc2cccc3c2c( c1)C(=O)C3=O; O=C3c2cccc1cccc(c12)C3=O |
ACENAPHTHENEQUINONE |
| 18698 | ANR DB02914 ZINC000049499553 |
3 | C20 H28 | InChI=1S/C20H28/c1-7-16(2 )10-8-11-17(3)13-14-19-18 (4)12-9-15-20(19,5)6/h7-8 ,10-14H,1,9,15H2,2-6H3/b1 1-8+,16-10+,17-13+,19-14-; FWNRILWHNGFAIN-OYUWDNMLSA-N |
CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C) (C)C; CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C )C; CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1 (C)C)C; C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C =C(\C=C)C)C; CC(C=C)=CC=CC(C)=CC=C1C(=CC CC1(C)C)C |
ANHYDRORETINOL; (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE |
| 18699 | ANS DB07376 ZINC000002140948 |
0 | C12 H13 N O3 S | InChI=1S/C12H13NO3S/c1-13 (2)11-7-3-6-10-9(11)5-4-8 -12(10)17(14,15)16/h3-8H, 1-2H3,(H,14,15,16); BBEQQKBWUHCIOU-UHFFFAOYSA-N |
CN(C)c1cccc2c1cccc2[S](O)(=O)=O; CN(C)c1 cccc2c1cccc2S(=O)(=O)O; O=S(=O)(O)c1cccc 2c1cccc2N(C)C |
5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID); DANSYL ACID |
| 18700 | ANT ZINC000005782171 |
0 | C16 H17 N3 O4 | InChI=1S/C16H17N3O4/c1-8- 2-4-10-13(14(8)21)18-15(2 2)11-6-9(3-5-12(17)20)7-1 9(11)16(10)23/h2-5,7,11,1 5,18,21-22H,6H2,1H3,(H2,1 7,20)/b5-3+/t11-,15-/m0/s 1; VGQOVCHZGQWAOI-HYUHUPJXSA-N |
Cc1ccc2c(c1O)N[C@H]([C@@H]3CC(=CN3C2=O)\ C=C\C(=O)N)O; Cc1ccc2C(=O)N3C=C(C[C@H]3[ C@H](O)Nc2c1O)\C=C\C(N)=O; Cc1ccc2C(=O)N 3C=C(C[CH]3[CH](O)Nc2c1O)C=CC(N)=O; O=C( N)\C=C\C3=CN2C(=O)c1c(c(O)c(cc1)C)NC(O)C 2C3; Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)C=CC( =O)N)O |
ANTHRAMYCIN |
| 18701 | ANU CHEMBL3251336 DB04627 ZINC000000315929 |
18 | C9 H10 N2 O5 | InChI=1S/C9H10N2O5/c12-3- 4-6(14)7-8(15-4)11-2-1-5( 13)10-9(11)16-7/h1-2,4,6- 8,12,14H,3H2/t4-,6-,7+,8- /m1/s1; UUGITDASWNOAGG-CCXZUQQUSA-N |
C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O C2=NC1=O; OC[C@H]1O[C@@H]2[C@@H](OC3=NC( =O)C=CN23)[C@@H]1O; C1=CN2C3C(C(C(O3)CO) O)OC2=NC1=O; OC[CH]1O[CH]2[CH](OC3=NC(=O )C=CN23)[CH]1O |
2,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil; Anhydrouridine; 2,2'-ANHYDROURIDINE; CYCLOURIDINE |
| 18702 | ANV | 1 | C15 H16 N4 O3 S | InChI=1S/C15H16N4O3S/c16- 23(20,21)15-8-6-13(7-9-15 )19-10-12(17-18-19)11-22- 14-4-2-1-3-5-14/h1-10,20- 21H,11,16H2; SJPPVLBPVQBKDK-UHFFFAOYSA-N |
N[S](O)(O)c1ccc(cc1)n2cc(COc3ccccc3)nn2; c1ccc(cc1)OCc2cn(nn2)c3ccc(cc3)S(N)(O)O |
1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole |
| 18703 | ANW CHEMBL1096 DB01025 ZINC000000000928 |
7 | C16 H14 N2 O4 | InChI=1S/C16H14N2O4/c1-7( 2)8-3-4-12-9(5-8)13(19)10 -6-11(16(20)21)14(17)18-1 5(10)22-12/h3-7H,1-2H3,(H 2,17,18)(H,20,21); SGRYPYWGNKJSDL-UHFFFAOYSA-N |
CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O )O; CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C( O)=O; O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C (C)C |
2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid |
| 18704 | ANX CHEMBL107513 ZINC000003876088 |
2 | C6 H4 N2 O5 | InChI=1S/C6H4N2O5/c9-6-3- 4(7(10)11)1-2-5(6)8(12)13 /h1-3,9H; UWEZBKLLMKVIPI-UHFFFAOYSA-N |
O=[N+]([O-])c1ccc(cc1O)[N+]([O-])=O; Oc1 cc(ccc1[N+]([O-])=O)[N+]([O-])=O; c1cc(c (cc1[N+](=O)[O-])O)[N+](=O)[O-] |
2,5-DINITROPHENOL |
| 18705 | ANY ZINC000058626686 |
4 | C29 H42 N2 O9 | InChI=1S/C29H42N2O9/c1-6- 8-9-10-11-13-21-25(40-27( 35)17(3)7-2)19(5)39-29(37 )23(18(4)38-28(21)36)31-2 6(34)20-14-12-15-22(24(20 )33)30-16-32/h12,14-19,21 ,23,25,33H,6-11,13H2,1-5H 3,(H,30,32)(H,31,34)/t17- ,18-,19+,21-,23+,25+/m1/s 1; BSSBWOQOFMLGAF-GMRPKDQWSA-N |
CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C) OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C) OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C( OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C; CCCC CCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc( c2O)NC=O)C)OC(=O)C(C)CC; CCCCCCC[C@@H]1[ C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC (=O)c2cccc(c2O)NC=O)C)OC(=O)[C@H](C)CC; CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C @H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O )[C@@H](C)OC1=O |
2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER; ANTIMYCIN |
| 18706 | ANZ ZINC000263621346 |
3 | C17 H17 B F N5 O8 P | InChI=1S/C17H17BFN5O8P/c1 9-9-1-2-10-8(3-9)4-28-18( 10)31-13-11(5-29-33(25,26 )27)30-17(14(13)32-18)24- 7-23-12-15(20)21-6-22-16( 12)24/h1-3,6-7,11,13-14,1 7H,4-5H2,(H2,20,21,22)(H2 ,25,26,27)/q-1/t11-,13-,1 4-,17-,18+/m1/s1; ZLSXXTYLUMEAGG-LBTDBDNISA-N |
[B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc 6c5ncnc6N)COP(=O)(O)O; [B@@-]12(c3ccc(cc 3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5 cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B- ]5(OCc6cc(F)ccc56)O[C@@H]34; Nc1ncnc2n(c nc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-] 5(OCc6cc(F)ccc56)O[CH]34 |
[(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE |
| 18707 | AO | 8 | C17 H20 N3 | InChI=1S/C17H19N3/c1-19(2 )14-7-5-12-9-13-6-8-15(20 (3)4)11-17(13)18-16(12)10 -14/h5-11H,1-4H3/p+1; DPKHZNPWBDQZCN-UHFFFAOYSA-O |
CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C | ACRIDINE ORANGE |
| 18708 | AO0 | 1 | C20 H18 N O4 P | InChI=1S/C20H18NO4P/c1-16 (22)17-9-8-10-18(15-17)21 -26(23,24-19-11-4-2-5-12- 19)25-20-13-6-3-7-14-20/h 2-15H,1H3,(H,21,23); UTGDURAFAYPCHO-UHFFFAOYSA-N |
CC(=O)c1cccc(c1)NP(=O)(Oc2ccccc2)Oc3cccc c3; CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3c cccc3)c1 |
1-[3-(diphenoxyphosphorylamino)phenyl]ethanone |
| 18709 | AO1 DB04108 ZINC000012504146 |
1 | C19 H26 N2 O2 S | InChI=1S/C19H26N2O2S/c1-3 -24-12-11-17(20)18(22)19( 23)21-13(2)15-10-6-8-14-7 -4-5-9-16(14)15/h4-10,13, 17-18,22H,3,11-12,20H2,1- 2H3,(H,21,23)/t13-,17-,18 -/m0/s1; AIIOXZPEXXZCML-KKXDTOCCSA-N |
CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc 2c1cccc2)O)N; CCSCCC(C(C(=O)NC(C)c1cccc2 c1cccc2)O)N; CCSCC[CH](N)[CH](O)C(=O)N[C H](C)c1cccc2ccccc12; CCSCC[C@H](N)[C@H]( O)C(=O)N[C@@H](C)c1cccc2ccccc12; O=C(NC( c2cccc1ccccc12)C)C(O)C(N)CCSCC |
(2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE |
| 18710 | AO2 CHEMBL354739 DB03086 ZINC000006522559 |
1 | C17 H27 N3 O2 | InChI=1S/C17H27N3O2/c1-12 -7-9-14(10-8-12)19-20-17( 22)16(21)15(18)11-13-5-3- 2-4-6-13/h7-10,13,15-16,1 9,21H,2-6,11,18H2,1H3,(H, 20,22)/t15-,16+/m1/s1; IQMLIGOOOFEBAH-CVEARBPZSA-N |
Cc1ccc(cc1)NNC(=O)C(C(CC2CCCCC2)N)O; Cc1 ccc(NNC(=O)[CH](O)[CH](N)CC2CCCCC2)cc1; O=C(NNc1ccc(cc1)C)C(O)C(N)CC2CCCCC2; Cc1 ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc 1; Cc1ccc(cc1)NNC(=O)[C@H]([C@@H](CC2CCC CC2)N)O |
N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE |
| 18711 | AO3 CHEMBL1230997 DB04628 ZINC000053683592 |
1 | C25 H42 N4 O14 | InChI=1S/C25H42N4O14/c1-8 (33)26-14-17(36)16(35)11( 6-31)39-23(14)42-22-12(7- 32)40-24(15(19(22)38)27-9 (2)34)41-21-10(5-30)20-13 (18(21)37)28-25(43-20)29( 3)4/h10-24,30-32,35-38H,5 -7H2,1-4H3,(H,26,33)(H,27 ,34)/t10-,11+,12+,13+,14+ ,15+,16+,17-,18+,19-,20-, 21+,22+,23-,24-/m0/s1; MDWNFWDBQGOKNZ-XYUDZHFQSA-N |
CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H] 1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC (=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O )N=C(O4)N(C)C)CO)CO)CO)O)O; O=C(NC4C(O)C (O)C(OC4OC3C(OC(OC1C(O)C2N=C(OC2C1CO)N(C )C)C(NC(=O)C)C3O)CO)CO)C; CC(=O)NC1C(C(C (OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N =C(O4)N(C)C)CO)CO)CO)O)O; CN(C)C1=N[CH]2 [CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[ CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O )[CH]3NC(C)=O)[CH](CO)[CH]2O1; CN(C)C1=N [C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO) [C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H] (O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O) [C@@H](CO)[C@@H]2O1 |
ALLOSAMIDIN; (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-2-(ACETYL AMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE |
| 18712 | AO4 CHEMBL1886959 ZINC000000166657 |
1 | C6 H4 Cl N O2 | InChI=1S/C6H4ClNO2/c7-5-3 -4(6(9)10)1-2-8-5/h1-3H,( H,9,10); QXCOHSRHFCHCHN-UHFFFAOYSA-N |
OC(=O)c1ccnc(Cl)c1; c1cnc(cc1C(=O)O)Cl; C(c1ccnc(c1)Cl)(O)=O |
2-chloropyridine-4-carboxylic acid |
| 18713 | AO5 CHEMBL352764 DB07377 ZINC000001909912 |
1 | C15 H22 Cl N3 O3 S | InChI=1S/C15H22ClN3O3S/c1 -9(2)23-7-6-12(17)13(20)1 5(22)19-18-14(21)10-4-3-5 -11(16)8-10/h3-5,8-9,12-1 3,20H,6-7,17H2,1-2H3,(H,1 8,21)(H,19,22)/t12-,13+/m 1/s1; BYBVYIPUGPZRSX-OLZOCXBDSA-N |
CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1c ccc(Cl)c1; CC(C)SCC[C@H]([C@@H](C(=O)NNC (=O)c1cccc(c1)Cl)O)N; CC(C)SCCC(C(C(=O)N NC(=O)c1cccc(c1)Cl)O)N; CC(C)SCC[CH](N)[ CH](O)C(=O)NNC(=O)c1cccc(Cl)c1; O=C(c1cc (Cl)ccc1)NNC(=O)C(O)C(N)CCSC(C)C |
N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE |
| 18714 | AO6 | 8 | C16 H15 N O3 | InChI=1S/C16H15NO3/c1-8(1 8)7-11-9(2)15(19)16(20)13 -10-5-3-4-6-12(10)17-14(1 1)13/h3-6,8,17-18H,7H2,1- 2H3/t8-/m1/s1; HADDOKGXXGGODW-MRVPVSSYSA-N |
C[C@@H](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3cc ccc23; C[CH](O)CC1=C(C)C(=O)C(=O)c2c1[nH ]c3ccccc23; CC1=C(c2c(c3ccccc3[nH]2)C(=O )C1=O)C[C@@H](C)O; CC1=C(c2c(c3ccccc3[nH ]2)C(=O)C1=O)CC(C)O |
2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dione |
| 18715 | AO7 CHEMBL83628 DB20692 ZINC000000057734 |
1 | C10 H6 O4 | InChI=1S/C10H6O4/c11-7-5- 9(10(12)13)14-8-4-2-1-3-6 (7)8/h1-5H,(H,12,13); RVMGXWBCQGAWBR-UHFFFAOYSA-N |
C(=O)(O)C2=CC(c1ccccc1O2)=O; c1ccc2c(c1) C(=O)C=C(O2)C(=O)O; OC(=O)C1=CC(=O)c2ccc cc2O1 |
4-oxo-4H-1-benzopyran-2-carboxylic acid; 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) |
| 18716 | AO8 | 3 | C18 H20 B N3 O4 S | InChI=1S/C18H20BN3O4S/c23 -19(24)17-6-2-1-4-15(17)1 3-21-10-11-22-27(25,26)18 -7-3-5-14-12-20-9-8-16(14 )18/h1-9,12,21-24H,10-11, 13H2; KGPSPJNLVIXNTL-UHFFFAOYSA-N |
OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cncc c23; B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2cc nc3)(O)O |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
| 18717 | AO9 ZINC000064746500 |
6 | C15 H16 N6 O5 S | InChI=1S/C15H16N6O5S/c16- 9-1-2-21(14(25)19-9)13-11 (23)10(22)8(26-13)6-17-12 (24)7-5-18-15-20(7)3-4-27 -15/h1-5,8,10-11,13,22-23 H,6H2,(H,17,24)(H2,16,19, 25)/t8-,10-,11-,13-/m1/s1; NPCKGXDYODQBDY-UORFTKCHSA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3 cnc4sccn34)[C@@H](O)[C@H]2O; O=C1N=C(N)C =CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34; c1 csc2n1c(cn2)C(=O)NCC3C(C(C(O3)N4C=CC(=NC 4=O)N)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C NC(=O)c3cnc4sccn34)[CH](O)[CH]2O; c1csc2 n1c(cn2)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H] (O3)N4C=CC(=NC4=O)N)O)O |
5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine |
| 18718 | AOA CHEMBL347862 DB02079 ZINC000004689151 |
6 | C2 H5 N O3 | InChI=1S/C2H5NO3/c3-6-1-2 (4)5/h1,3H2,(H,4,5); NQRKYASMKDDGHT-UHFFFAOYSA-N |
O=C(O)CON; C(C(=O)O)ON; NOCC(O)=O | (AMINOOXY)ACETIC ACID |
| 18719 | AOB CHEMBL3318208 ZINC000222800581 |
4 | C15 H11 N5 O | InChI=1S/C15H11N5O/c16-8- 10-11(7-6-9-4-2-1-3-5-9)1 8-13-12(10)14(21)20-15(17 )19-13/h1-7H,(H4,17,18,19 ,20,21)/b7-6+; WPTUPLITBGLORN-VOTSOKGWSA-N |
N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3; c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O) N)C#N; c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC 3=O)N)C#N; NC1=Nc2[nH]c(C=Cc3ccccc3)c(C# N)c2C(=O)N1; NC1=Nc2[nH]c(\C=C\c3ccccc3) c(C#N)c2C(=O)N1 |
(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 18720 | AOC ZINC000095920518 |
3 | C13 H15 N5 O4 | InChI=1S/C13H15N5O4/c1-2- 3-21-4-7-9(19)10(20)13(22 -7)18-6-17-8-11(14)15-5-1 6-12(8)18/h1,5-7,9-10,13, 19-20H,3-4H2,(H2,14,15,16 )/t7-,9-,10-,13-/m1/s1; UZXXJOZIXHEZOC-QYVSTXNMSA-N |
C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc 3c2ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH ](COCC#C)[CH](O)[CH]3O; C#CCOCC1C(C(C(O1 )n2cnc3c2ncnc3N)O)O; n2c1c(ncnc1n(c2)C3O C(C(O)C3O)COCC#C)N; Nc1ncnc2n(cnc12)[C@@ H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O |
5'-O-prop-2-yn-1-yladenosine |
| 18721 | AOD ZINC000058626893 |
2 | C14 H16 Br N O4 | InChI=1S/C14H16BrNO4/c15- 9-4-5-12(11(7-9)14(19)20) 16-10-3-1-2-8(6-10)13(17) 18/h4-5,7-8,10,16H,1-3,6H 2,(H,17,18)(H,19,20)/t8-, 10+/m1/s1; RFGYIFBSBOAUHB-SCZZXKLOSA-N |
c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C (=O)O; OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)c c2C(O)=O; OC(=O)[C@@H]1CCC[C@@H](C1)Nc2c cc(Br)cc2C(O)=O; O=C(O)c2c(NC1CC(C(=O)O) CCC1)ccc(Br)c2; c1cc(c(cc1Br)C(=O)O)NC2C CCC(C2)C(=O)O |
5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid |
| 18722 | AOE CHEMBL1222035 DB03860 ZINC000003917379 |
1 | C34 H55 N O3 | InChI=1S/C34H55NO3/c1-4-5 -22-35(3)32(38)15-13-11-9 -7-6-8-10-12-14-25-23-26- 24-27(36)16-17-28(26)29-2 0-21-34(2)30(33(25)29)18- 19-31(34)37/h16-17,24-25, 29-31,33,36-37H,4-15,18-2 3H2,1-3H3/t25-,29-,30+,31 +,33-,34+/m1/s1; BVVFOLSZMQVDKV-KXQIQQEYSA-N |
O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C 3C2C4C(C)(CC3)C(O)CC4; CCCCN(C)C(=O)CCCC CCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH ](O)CC[CH]4[CH]13; CCCCN(C)C(=O)CCCCCCCC CC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@ @H](O)CC[C@H]4[C@H]13; CCCCN(C)C(=O)CCCC CCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O ; CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(cc c2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC 3)C)O)O |
N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE |
| 18723 | AOF ZINC000004095611 |
3 | C9 H15 N4 O9 P | InChI=1S/C9H15N4O9P/c10-3 -6(12-9(17)13-7(3)16)11-8 -5(15)4(14)2(22-8)1-21-23 (18,19)20/h2,4-5,8,14-15H ,1,10H2,(H2,18,19,20)(H3, 11,12,13,16,17)/t2-,4-,5- ,8-/m1/s1; LZEXYCAGPMYXLX-UMMCILCDSA-N |
C(C1C(C(C(O1)NC2=C(C(=O)NC(=O)N2)N)O)O)O P(=O)(O)O; NC1=C(N[CH]2O[CH](CO[P](O)(O) =O)[CH](O)[CH]2O)NC(=O)NC1=O; NC1=C(N[C@ @H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2 O)NC(=O)NC1=O; O=P(O)(O)OCC2OC(NC=1NC(=O )NC(=O)C=1N)C(O)C2O; C([C@@H]1[C@H]([C@H ]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP (=O)(O)O |
N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine |
| 18724 | AOG DB07378 ZINC000053683016 |
1 | C14 H29 N O5 | InChI=1S/C14H29NO5/c1-2-3 -4-5-6-7-8-19-14-13(18)11 (15)12(17)10(9-16)20-14/h 10-14,16-18H,2-9,15H2,1H3 /t10-,11+,12+,13-,14-/m1/ s1; HABUHWBZDNZBSI-MBJXGIAVSA-N |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H]( O1)CO)O)N)O; CCCCCCCCO[CH]1O[CH](CO)[CH] (O)[CH](N)[CH]1O; O(CCCCCCCC)C1OC(C(O)C( N)C1O)CO; CCCCCCCCOC1C(C(C(C(O1)CO)O)N)O ; CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H ](N)[C@H]1O |
octyl 3-amino-3-deoxy-beta-D-galactopyranoside; 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL; octyl 3-amino-3-deoxy-beta-D-galactoside; octyl 3-amino-3-deoxy-D-galactoside; octyl 3-amino-3-deoxy-galactoside |
| 18725 | AOH | 1 | C50 H60 Mg N4 O6 | InChI=1S/C50H61N4O6.Mg/c1 -12-34-29(6)36-23-37-30(7 )35(19-20-42(56)60-22-21- 28(5)18-14-17-27(4)16-13- 15-26(2)3)47(53-37)45-46( 50(58)59-11)49(57)44-32(9 )39(54-48(44)45)25-41-43( 33(10)55)31(8)38(52-41)24 -40(34)51-36;/h15,17,21,2 3-25,30,33,35,46,55H,12-1 4,16,18-20,22H2,1-11H3,(H -,51,52,53,54,57);/q-1;/p -1/b27-17+,28-21+;/t30-,3 3-,35-,46+;/m0./s1; RSDQAIDZUXTOBN-UZWLNIDASA-M |
CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7 =C8C(=C9N6C(=C2)[C@H]([C@@H]9CCC(=O)OC/C =C(\C)/CC/C=C(\C)/CCC=C(C)C)C)[C@H](C(=O )C8=C(C7=C5)C)C(=O)OC)[C@H](C)O)C)C; CCC 1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8 C(=C9N6C(=C2)C(C9CCC(=O)OCC=C(C)CCC=C(C) CCC=C(C)C)C)C(C(=O)C8=C(C7=C5)C)C(=O)OC) C(C)O)C)C; CCC1=C(C)C2=[N-]3C1=Cc4n5c(C= C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(= O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2 )[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C; C CC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(= O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C= C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[ N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C |
8(1)-OH-Chlorophyll aF |
| 18726 | AOI CHEMBL87285 ZINC000003861550 |
7 | C19 H30 O2 | InChI=1S/C19H30O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12-16,20H,3-11 H2,1-2H3/t12-,13+,14-,15- ,16-,18-,19-/m0/s1; QGXBDMJGAMFCBF-HLUDHZFRSA-N |
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C C[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC3 C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@@H](O)C [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3 CCC4=O; O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O) C4)C)C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH] 2CC[C]4(C)[CH]3CCC4=O |
Androsterone; (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one |
| 18727 | AOJ CHEMBL4061767 ZINC000090557920 |
5 | C12 H9 F N2 O2 | InChI=1S/C12H9FN2O2/c13-6 -1-2-10-7(3-6)9(5-14-10)8 -4-11(16)15-12(8)17/h1-3, 5,8,14H,4H2,(H,15,16,17)/ t8-/m1/s1; MXKLDYKORJEOPR-MRVPVSSYSA-N |
c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O; N1C( =O)CC(C1=O)c3cnc2c3cc(cc2)F; Fc1ccc2[nH] cc([C@H]3CC(=O)NC3=O)c2c1; c1cc2c(cc1F)c (c[nH]2)[C@H]3CC(=O)NC3=O; Fc1ccc2[nH]cc ([CH]3CC(=O)NC3=O)c2c1 |
(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione |
| 18728 | AOK | 1 | C25 H26 Cl N3 | InChI=1S/C25H26ClN3/c1-3- 19-6-4-5-7-20(19)21-10-9- 18(15-22(21)26)16-27-13-1 2-25-28-23-11-8-17(2)14-2 4(23)29-25/h4-11,14-15,27 H,3,12-13,16H2,1-2H3,(H,2 8,29); UEXCZYXPWTVPQM-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc 4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C )cc4n3)cc2Cl |
~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine |
| 18729 | AOL | 1 | C5 H11 N O4 | InChI=1S/C5H11NO4/c6-1-2( 7)4(9)5(10)3(1)8/h1-5,7-1 0H,6H2/t1-,2+,3-,4+,5-; LZCRRHQKPAEPKL-CTPMEXECSA-N |
C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@H]([C@ H]([C@H]1O)O)O)O)N; N[CH]1[CH](O)[CH](O) [CH](O)[CH]1O; N[C@H]1[C@@H](O)[C@@H](O) [C@@H](O)[C@H]1O; OC1C(N)C(O)C(O)C1O |
(1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL |
| 18730 | AOM CHEMBL316048 DB03882 ZINC000003814412 |
4 | C19 H32 O2 | InChI=1S/C19H32O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12-17,20-21H,3 -11H2,1-2H3/t12-,13-,14-, 15-,16-,17-,18-,19-/m0/s1; CBMYJHIOYJEBSB-YSZCXEEOSA-N |
C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34 C)[CH]1CC[CH]2O; C[C@]12CC[C@@H](C[C@@H] 1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4 O)C)O; C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C @@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O; CC12 CCC(CC1CCC3C2CCC4(C3CCC4O)C)O; OC4CC3C(C 1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4 |
5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL |
| 18731 | AON DB03926 ZINC000006500050 |
1 | C19 H32 O2 | InChI=1S/C19H32O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12-17,20-21H,3 -11H2,1-2H3/t12-,13-,14-, 15-,16-,17+,18-,19-/m0/s1; CBMYJHIOYJEBSB-MFXFBURESA-N |
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2 CC[C@]4([C@H]3CC[C@H]4O)C)O; C[C]12CC[CH ]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[C H]2O; CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O; C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O )CC[C@]34C)[C@@H]1CC[C@H]2O; OC4CC3C(C1C (C2C(C)(CC1)C(O)CC2)CC3)(C)CC4 |
5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL |
| 18732 | AOO CHEMBL1231002 ZINC000001635497 |
1 | C9 H17 N5 O | InChI=1S/C9H17N5O/c1-5-10 -7-12-8(11-6(2)3)14-9(13- 7)15-4/h6H,5H2,1-4H3,(H2, 10,11,12,13,14); PXWUKZGIHQRDHL-UHFFFAOYSA-N |
CCNc1nc(NC(C)C)nc(OC)n1; CCNc1nc(nc(n1)O C)NC(C)C; O(c1nc(nc(n1)NC(C)C)NCC)C |
N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; Atraton |
| 18733 | AOP ZINC000006397287 |
2 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-2-3- 4-7-10-8-5-6-9/h6,8H,2-5, 7H2,1H3; PKNNPRVGISCRDL-UHFFFAOYSA-N |
CCCCCONCC=O; O=CCNOCCCCC | PENTYLOXYAMINO-ACETALDEHYDE |
| 18734 | AOQ CHEMBL1450 DB01117 ZINC000116473771 |
14 | C22 H19 Cl O3 | InChI=1S/C22H19ClO3/c23-1 6-11-9-14(10-12-16)13-5-7 -15(8-6-13)19-20(24)17-3- 1-2-4-18(17)21(25)22(19)2 6/h1-4,9-13,15,26H,5-8H2/ t13-,15-; KUCQYCKVKVOKAY-CTYIDZIISA-N |
Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C =3O)CC4; c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3C CC(CC3)c4ccc(cc4)Cl; OC1=C([C@H]2CC[C@@H ](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O; OC 1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4 ccccc4C1=O |
2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione; Atovaquone |
| 18735 | AOR ZINC000001532657 |
1 | C7 H14 N2 O3 | InChI=1S/C7H14N2O3/c1-5(1 0)9-6(7(11)12)3-2-4-8/h6H ,2-4,8H2,1H3,(H,9,10)(H,1 1,12)/t6-/m0/s1; JRLGPAXAGHMNOL-LURJTMIESA-N |
CC(=O)N[C@@H](CCCN)C(=O)O; CC(=O)N[CH](C CCN)C(O)=O; CC(=O)NC(CCCN)C(=O)O; O=C(NC (C(=O)O)CCCN)C; CC(=O)N[C@@H](CCCN)C(O)= O |
N~2~-ACETYL-L-ORNITHINE |
| 18736 | AOS ZINC000002508226 |
15 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-3(9 )5(11)6(12)4(10)2-8/h1,3- 6,8-12H,2H2/t3-,4+,5-,6+/ m0/s1; GZCGUPFRVQAUEE-BGPJRJDNSA-N |
C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH](O)[CH](O)C=O; OC[C @@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O; O =CC(O)C(O)C(O)C(O)CO; C(C(C(C(C(C=O)O)O) O)O)O |
D-ALLOSE |
| 18737 | AOT CHEMBL3248231 ZINC000001679336 |
6 | C8 H7 N O3 | InChI=1S/C8H7NO3/c10-7(8( 11)12)9-6-4-2-1-3-5-6/h1- 5H,(H,9,10)(H,11,12); PQJZHMCWDKOPQG-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)C(=O)O; OC(=O)C(=O)Nc1cc ccc1 |
2-oxidanylidene-2-phenylazanyl-ethanoic acid |
| 18738 | AOU CHEMBL5634018 |
3 | C25 H20 Cl2 N2 O4 | InChI=1S/C25H20Cl2N2O4/c1 -13(2)25-21(22(28-33-25)2 0-17(26)8-5-9-18(20)27)24 (32)16-12-29(3)23-14(10-1 1-19(30)31)6-4-7-15(16)23 /h4-13H,1-3H3,(H,30,31)/b 11-10+; UIMYWZDHAJEOJS-ZHACJKMWSA-N |
c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC( O)=O)C)=O)C(C)C)c(c4)Cl)Cl; CC(C)c1onc(c 2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C =CC(O)=O; CC(C)c1c(c(no1)c2c(cccc2Cl)Cl) C(=O)c3cn(c4c3cccc4C=CC(=O)O)C; CC(C)c1c (c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc 4/C=C/C(=O)O)C; CC(C)c1onc(c2c(Cl)cccc2C l)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O |
(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid |
| 18739 | AOV | 51 | C10 H17 N5 O14 P2 V | InChI=1S/C10H15N5O10P2.3H 2O.O.V/c11-8-5-9(13-2-12- 8)15(3-14-5)10-7(17)6(16) 4(24-10)1-23-27(21,22)25- 26(18,19)20;;;;;/h2-4,6-7 ,10,16-17H,1H2,(H,21,22)( H2,11,12,13)(H2,18,19,20) ;3*1H2;;/q;;;;;+4/p-4/t4- ,6-,7-,10-;;;;;/m1...../s 1; SWCHWRVRYDCWAN-AZGWGOJFSA-J |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O )(O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O) O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]( O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O) [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO [P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@ @H](O)[C@H]3O |
ADP ORTHOVANADATE |
| 18740 | AOW | 2 | C24 H24 Cl N4 O2 | InChI=1S/C24H24ClN4O2/c1- 2-17-6-3-4-7-18(17)19-11- 10-16(14-20(19)25)15-26-1 3-12-23-27-21-8-5-9-22(29 (30)31)24(21)28-23/h3-11, 14,26H,2,12-13,15H2,1H3,( H,27,28)(H,30,31)/q+1; ZWQQIHSRGSCGEI-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+]( O)=O)n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNC Cc3[nH]c4c(n3)cccc4[N+](=O)O |
[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium |
| 18741 | AOX CHEMBL272195 ZINC000003861661 |
5 | C19 H30 O2 | InChI=1S/C19H30O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h12-16,20H,3-11 H2,1-2H3/t12-,13-,14-,15- ,16-,18-,19-/m0/s1; QGXBDMJGAMFCBF-LUJOEAJASA-N |
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2 CC[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC 3C2CCC4(C3CCC4=O)C)O; O=C2C1(CCC3C(C1CC2 )CCC4C3(CCC(O)C4)C)C; C[C@]12CC[C@H](O)C [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3 CCC4=O; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH] 2CC[C]4(C)[CH]3CCC4=O |
(3Beta,5alpha)-3-Hydroxyandrostan-17-one; Epiandrosterone |
| 18742 | AOY CHEMBL4209934 |
4 | C12 H13 N O2 | InChI=1S/C12H13NO2/c14-12 -10(5-4-8-15-12)9-13-11-6 -2-1-3-7-11/h1-3,6-7,9,13 H,4-5,8H2/b10-9+; OFOTXGOGHOCRQE-MDZDMXLPSA-N |
c1ccc(cc1)NC=C2CCCOC2=O; c1ccc(cc1)N/C=C /2\CCCOC2=O; N(c1ccccc1)/C=C2\CCCOC2=O; O=C1OCCC\C1=C/Nc2ccccc2; O=C1OCCCC1=CNc2 ccccc2 |
(3E)-3-[(phenylamino)methylidene]oxan-2-one |
| 18743 | AOZ | 2 | C9 H13 N3 O4 | InChI=1S/C9H13N3O4/c1-5(8 (13)14)12-7(9(15)16)2-6-3 -10-4-11-6/h3-5,7,12H,2H2 ,1H3,(H,10,11)(H,13,14)(H ,15,16)/t5-,7+/m1/s1; KEMGAOPOGGLPBQ-VDTYLAMSSA-N |
CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O; C[CH](N [CH](Cc1c[nH]cn1)C(O)=O)C(O)=O; C[C@@H]( N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O |
Histopine |
| 18744 | AP CHEMBL400756 ZINC000001504382 |
0 | C16 H11 N | InChI=1S/C16H11N/c17-14-9 -7-12-5-4-10-2-1-3-11-6-8 -13(14)16(12)15(10)11/h1- 9H,17H2; YZVWKHVRBDQPMQ-UHFFFAOYSA-N |
c1cc2ccc3ccc(c4c3c2c(c1)cc4)N; c4cc2ccc1 ccc(N)c3c1c2c(cc3)c4; Nc1ccc2ccc3cccc4cc c1c2c34 |
N-1-AMINOPYRENE |
| 18745 | AP0 ZINC000150348266 |
9 | C22 H30 N6 O14 P2 | InChI=1S/C22H30N6O14P2/c1 -10(29)11-3-2-4-27(5-11)2 1-17(32)15(30)12(40-21)6- 38-43(34,35)42-44(36,37)3 9-7-13-16(31)18(33)22(41- 13)28-9-26-14-19(23)24-8- 25-20(14)28/h2,4-5,8-9,12 -13,15-18,21-22,30-33H,3, 6-7H2,1H3,(H,34,35)(H,36, 37)(H2,23,24,25)/t12-,13- ,15-,16-,17-,18-,21-,22-/ m1/s1; CIWXCGUGRDQCHH-RBEMOOQDSA-N |
CC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O) (=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C @@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O ; Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O) OCC2OC(N3C=C(CC=C3)C(C)=O)C(O)C2O)C(O)C1 O; CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)( O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O )O)O)O; CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([ C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)( O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c 4ncnc5N)O)O)O)O; CC(=O)C1=CN(C=CC1)[CH]2 O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH ]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O) [CH]2O |
ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED |
| 18746 | AP1 CHEMBL110674 DB01723 ZINC000024433235 |
3 | C38 H47 N O11 | InChI=1S/C38H47NO11/c1-7- 28(26-21-33(46-4)36(48-6) 34(22-26)47-5)37(42)39-18 -9-8-13-29(39)38(43)50-30 (25-11-10-12-27(20-25)49- 23-35(40)41)16-14-24-15-1 7-31(44-2)32(19-24)45-3/h 10-12,15,17,19-22,28-30H, 7-9,13-14,16,18,23H2,1-6H 3,(H,40,41)/t28-,29-,30+/ m0/s1; XCCRAOPQCACRFC-OIFRRMEBSA-N |
CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCC C[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4 cccc(c4)OCC(=O)O; O=C(N3C(C(=O)OC(c1cccc (OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C( c4cc(OC)c(OC)c(OC)c4)CC; CC[C@H](C(=O)N1 CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2 )c3cccc(OCC(O)=O)c3)c4cc(OC)c(OC)c(OC)c4 ; CC[CH](C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2 ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4cc(O C)c(OC)c(OC)c4; CCC(c1cc(c(c(c1)OC)OC)OC )C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC )c4cccc(c4)OCC(=O)O |
{3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID |
| 18747 | AP2 CHEMBL583969 DB03148 ZINC000013527614 |
17 | C11 H17 N5 O9 P2 | InChI=1S/C11H17N5O9P2/c12 -9-6-10(14-2-13-9)16(3-15 -6)11-8(18)7(17)5(25-11)1 -24-27(22,23)4-26(19,20)2 1/h2-3,5,7-8,11,17-18H,1, 4H2,(H,22,23)(H2,12,13,14 )(H2,19,20,21)/t5-,7-,8-, 11-/m1/s1; OLCWZBFDIYXLAA-IOSLPCCCSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP( =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[ CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH] 3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO[P@@](=O)(CP(=O)(O)O)O)O)O) N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@] (O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O; O= P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N) C(O)C3O |
PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER |
| 18748 | AP3 ZINC000005963859 |
1 | C11 H19 N O5 S | InChI=1S/C11H19NO5S/c1-10 (2,17)5(8(13)14)7-12-6(9( 15)16)11(3,4)18-7/h5-7,12 ,17H,1-4H3,(H,13,14)(H,15 ,16)/t5-,6+,7-/m1/s1; MAATUKZAHQWKEG-DSYKOEDSSA-N |
O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C; CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1 )C(O)=O; CC(C)(O)[C@H]([C@@H]1N[C@@H](C( O)=O)C(C)(C)S1)C(O)=O; CC1([C@@H](N[C@H] (S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C; CC1( C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C |
2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID |
| 18749 | AP4 DB03332 ZINC000012503472 |
3 | C8 H9 N5 O3 | InChI=1S/C8H9N5O3/c9-7-11 -5-4(6(14)12-7)13-3(1-10- 5)2-16-8(13)15/h3H,1-2H2, (H4,9,10,11,12,14)/t3-/m1 /s1; XAZOBOCYEGBXHD-GSVOUGTGSA-N |
NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1; O=C 1C3=C(N=C(N)N1)NCC2N3C(=O)OC2; C1C2COC(= O)N2C3=C(N1)N=C(NC3=O)N; C1[C@@H]2COC(=O )N2C3=C(N1)N=C(NC3=O)N; NC1=NC2=C(N3[C@H ](CN2)COC3=O)C(=O)N1 |
7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE; 5,6-CYCLIC-TETRAHYDROPTERIDINE |
| 18750 | AP5 CHEMBL437508 DB01717 ZINC000096085195 |
135 | C20 H29 N10 O22 P5 | InChI=1S/C20H29N10O22P5/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-13(33)11(31)7(4 7-19)1-45-53(35,36)49-55( 39,40)51-57(43,44)52-56(4 1,42)50-54(37,38)46-2-8-1 2(32)14(34)20(48-8)30-6-2 8-10-16(22)24-4-26-18(10) 30/h3-8,11-14,19-20,31-34 H,1-2H2,(H,35,36)(H,37,38 )(H,39,40)(H,41,42)(H,43, 44)(H2,21,23,25)(H2,22,24 ,26)/t7-,8-,11-,12-,13-,1 4-,19-,20-/m1/s1; OIMACDRJUANHTJ-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C (C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncn c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[ P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@] (O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n 5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O; c1nc(c 2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3 )CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@ ](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc 1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O )OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)nc nc56)[CH](O)[CH]3O |
BIS(ADENOSINE)-5'-PENTAPHOSPHATE |
| 18751 | AP6 DB02911 ZINC000003870723 |
4 | C12 H14 N6 | InChI=1S/C12H14N6/c13-10- 9-11(18-12(14)17-10)15-6- 8(16-9)7-4-2-1-3-5-7/h1-5 ,8,16H,6H2,(H5,13,14,15,1 7,18)/t8-/m0/s1; VEKRIXRQADJFAG-QMMMGPOBSA-N |
c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2; Nc1nc( N)c2N[CH](CNc2n1)c3ccccc3; n3c(nc2c(NC(c 1ccccc1)CN2)c3N)N; c1ccc(cc1)[C@@H]2CNc3 c(c(nc(n3)N)N)N2; Nc1nc(N)c2N[C@@H](CNc2 n1)c3ccccc3 |
2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE |
| 18752 | AP7 | 0 | C10 H15 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/p+1/t4-,6-, 7-,10-/m1/s1; UDMBCSSLTHHNCD-KQYNXXCUSA-O |
c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1[nH+]cn c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C @@H](O)[C@H]3O; c1[nH+]c(c2c(n1)n(cn2)C3 C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC 3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O; Nc1[nH +]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[ CH](O)[CH]3O |
N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE |
| 18753 | AP8 DB04629 |
1 | C59 H101 N3 O14 | InChI=1S/C59H101N3O14/c1- 38-27-28-39(2)50(72-18)31 -29-40(3)56(67)44(7)52(76 -59(69)49(36-70-16)61(13) 14)24-20-19-21-26-54(65)7 4-51(25-22-23-48(35-38)71 -17)43(6)55(66)41(4)30-32 -53(75-58(68)46(9)60(11)1 2)45(8)57(73-47(10)64)42( 5)33-34-62(15)37-63/h19-2 3,26,28,33-34,37-38,40-46 ,48-53,55-57,66-67H,24-25 ,27,29-32,35-36H2,1-18H3/ b20-19+,23-22+,26-21+,34- 33+,39-28+/t38-,40-,41+,4 2-,43-,44-,45+,46+,48+,49 +,50+,51+,52-,53-,55+,56- ,57-/m1/s1; JMXMEKJLQWJRHY-GDEZZODWSA-N |
C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C= C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@ @H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[ C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@ H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C) N(C)C)O)OC)C)/C)OC; COC[CH](N(C)C)C(=O)O [CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C) CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC )[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH]( C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN( C)C=O; O=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC( =O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC= CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC )C(=CCC(CC(OC)C=CC1)C)C)C; COC[C@H](N(C) C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/ C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@ @H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[ C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C) N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C \N(C)C=O; CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C =CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C( C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC( =O)C(C)N(C)C)O)OC)C)C)OC |
(8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE; APLYRONINE A |
| 18754 | AP9 DB07379 |
1 | C19 H26 Cl N7 O | InChI=1S/C19H26ClN7O/c1-1 0(2)15(8-28)24-19-25-17(2 3-14-6-12(20)5-13(21)7-14 )16-18(26-19)27(9-22-16)1 1(3)4/h5-7,9-11,15,28H,8, 21H2,1-4H3,(H2,23,24,25,2 6)/t15-/m1/s1; RAMROQQYRRQPDL-OAHLLOKOSA-N |
CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3nc n(C(C)C)c3n1; Clc1cc(N)cc(c1)Nc3nc(nc2c3 ncn2C(C)C)NC(C(C)C)CO; CC(C)[C@@H](CO)Nc 1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N; CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c 3ncn(C(C)C)c3n1; CC(C)C(CO)Nc1nc(c2c(n1) n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N |
(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL; AMINOPURVALANOL |
| 18755 | APA ZINC000015277701 |
6 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c11-9 (12)7-3-1-6(2-4-7)5-8(13) 10(14)15/h1-4,8,13H,5H2,( H3,11,12)(H,14,15)/t8-/m0 /s1; FAFAPKBWTCDDJC-QMMMGPOBSA-N |
[H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N; NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1; NC(=N)c 1ccc(C[CH](O)C(O)=O)cc1; O=C(O)C(O)Cc1cc c(cc1)C(=[N@H])N; c1cc(ccc1CC(C(=O)O)O)C (=N)N |
(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid |
| 18756 | APB CHEMBL20852 DB01896 ZINC000169743006 |
7 | C6 H8 B N O2 | InChI=1S/C6H8BNO2/c8-6-3- 1-2-5(4-6)7(9)10/h1-4,9-1 0H,8H2; JMZFEHDNIAQMNB-UHFFFAOYSA-N |
Nc1cccc(c1)B(O)O; B(c1cccc(c1)N)(O)O; OB (O)c1cccc(N)c1 |
M-AMINOPHENYLBORONIC ACID |
| 18757 | APC CHEMBL132722 DB02596 ZINC000008295117 |
377 | C11 H18 N5 O12 P3 | InChI=1S/C11H18N5O12P3/c1 2-9-6-10(14-2-13-9)16(3-1 5-6)11-8(18)7(17)5(27-11) 1-26-29(19,20)4-30(21,22) 28-31(23,24)25/h2-3,5,7-8 ,11,17-18H,1,4H2,(H,19,20 )(H,21,22)(H2,12,13,14)(H 2,23,24,25)/t5-,7-,8-,11- /m1/s1; CAWZRIXWFRFUQB-IOSLPCCCSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O) O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H] (CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O )[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C (C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O) O)N; O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n 2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12 )[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P]( O)(O)=O)[CH](O)[CH]3O |
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE |
| 18758 | APD CHEMBL1231013 DB02685 ZINC000001652106 |
3 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-7-3 -2-4-8(5-7)6-9(11)10(12)1 3/h2-5,9H,6,11H2,1H3,(H,1 2,13)/t9-/m0/s1; JZRBSTONIYRNRI-VIFPVBQESA-N |
Cc1cccc(c1)CC(C(=O)O)N; O=C(O)C(N)Cc1ccc c(c1)C; Cc1cccc(C[CH](N)C(O)=O)c1; Cc1cc cc(C[C@H](N)C(O)=O)c1; Cc1cccc(c1)C[C@@H ](C(=O)O)N |
3-METHYLPHENYLALANINE |
| 18759 | APE ZINC000034930897 |
0 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c10-8( 11-9(12)13)6-7-4-2-1-3-5- 7/h1-5,8,11H,6,10H2,(H,12 ,13)/t8-/m1/s1; FLUFSDHXTIFIQO-MRVPVSSYSA-N |
c1ccc(cc1)CC(N)NC(=O)O; c1ccc(cc1)C[C@H] (N)NC(=O)O; N[CH](Cc1ccccc1)NC(O)=O; O=C (O)NC(N)Cc1ccccc1; N[C@@H](Cc1ccccc1)NC( O)=O |
(1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID |
| 18760 | APF DB07380 |
2 | C12 H12 F3 N O2 | InChI=1S/C12H12F3NO2/c1-8 (17)16-10(11(18)12(13,14) 15)7-9-5-3-2-4-6-9/h2-6,1 0H,7H2,1H3,(H,16,17)/t10- /m0/s1; JTIIYPHJIDENCW-JTQLQIEISA-N |
CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F; FC( F)(F)C(=O)C(NC(=O)C)Cc1ccccc1; CC(=O)N[C @@H](Cc1ccccc1)C(=O)C(F)(F)F; CC(=O)NC(C c1ccccc1)C(=O)C(F)(F)F |
1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) |
| 18761 | APG DB07381 ZINC000000161958 |
5 | C9 H10 O3 | InChI=1S/C9H10O3/c1-9(12, 8(10)11)7-5-3-2-4-6-7/h2- 6,12H,1H3,(H,10,11)/t9-/m 0/s1; NWCHELUCVWSRRS-VIFPVBQESA-N |
CC(c1ccccc1)(C(=O)O)O; O=C(O)C(O)(c1cccc c1)C; C[C@](c1ccccc1)(C(=O)O)O; C[C](O)( C(O)=O)c1ccccc1; C[C@@](O)(C(O)=O)c1cccc c1 |
ATROLACTIC ACID (2-PHENYL-LACTIC ACID) |
| 18762 | APH | 0 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c11-8 (10(14)15)5-6-1-3-7(4-2-6 )9(12)13/h1-4,8H,5,11H2,( H3,12,13)(H,14,15)/t8-/m1 /s1; XPRCPVGCTGELMN-MRVPVSSYSA-N |
N[C@H](Cc1ccc(cc1)C(N)=N)C(O)=O; c1cc(cc c1CC(C(=O)O)N)C(=N)N; c1cc(ccc1C[C@H](C( =O)O)N)C(=N)N; N[CH](Cc1ccc(cc1)C(N)=N)C (O)=O; O=C(O)C(N)Cc1ccc(cc1)C(=[N@H])N |
P-AMIDINOPHENYL-3-ALANINE; D-BETA(4-AMIDINOPHENYL)-ALANINE |
| 18763 | API CHEMBL415306 ZINC000001532722 |
49 | C7 H14 N2 O4 | InChI=1S/C7H14N2O4/c8-4(6 (10)11)2-1-3-5(9)7(12)13/ h4-5H,1-3,8-9H2,(H,10,11) (H,12,13)/t4-,5+; GMKMEZVLHJARHF-SYDPRGILSA-N |
N[CH](CCC[CH](N)C(O)=O)C(O)=O; C(C[C@H]( C(=O)O)N)C[C@@H](C(=O)O)N; C(CC(C(=O)O)N )CC(C(=O)O)N; N[C@@H](CCC[C@@H](N)C(O)=O )C(O)=O; O=C(O)C(N)CCCC(C(=O)O)N |
2,6-DIAMINOPIMELIC ACID |
| 18764 | APJ CHEMBL1231018 DB07382 ZINC000040163635 |
28 | C17 H16 N8 | InChI=1S/C17H16N8/c1-2-10 (1)13-8-16(25-24-13)22-15 -5-6-18-17(23-15)21-11-3- 4-12-14(7-11)20-9-19-12/h 3-10H,1-2H2,(H,19,20)(H3, 18,21,22,23,24,25); WJNBSTLIALIIEW-UHFFFAOYSA-N |
n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn 5; C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]c nc5c4)n3; c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[n H]4)C5CC5)nc[nH]2 |
N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
| 18765 | APK ZINC000058655693 |
0 | C16 H26 N7 O7 P | InChI=1S/C16H26N7O7P/c17- 9(5-24)3-1-2-4-22-31(27,2 8)29-6-10-12(25)13(26)16( 30-10)23-8-21-11-14(18)19 -7-20-15(11)23/h5,7-10,12 -13,16,25-26H,1-4,6,17H2, (H2,18,19,20)(H2,22,27,28 )/t9-,10+,12+,13+,16+/m0/ s1; JVYVZNSNEJRNON-UOYPZJKHSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O) O)N; N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([ CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O; N[C@@ H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H] (O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O; c1nc(c 2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C= O)N)O)O)O)N; O=CC(N)CCCCNP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3O |
5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE |
| 18766 | APL DB07383 ZINC000002047038 |
1 | C12 H14 F3 N O3 | InChI=1S/C12H14F3NO3/c1-8 (17)16-10(11(18,19)12(13, 14)15)7-9-5-3-2-4-6-9/h2- 6,10,18-19H,7H2,1H3,(H,16 ,17)/t10-/m0/s1; NETPVFJEHOGNPJ-JTQLQIEISA-N |
CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O; CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F ; CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F; FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1; CC( =O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O |
N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE |
| 18767 | APM ZINC000006505666 |
0 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c11-8 (10(14)15)5-6-2-1-3-7(4-6 )9(12)13/h1-4,8H,5,11H2,( H3,12,13)(H,14,15)/t8-/m0 /s1; NIOKQPJRXDRREF-QMMMGPOBSA-N |
O=C(O)C(N)Cc1cc(ccc1)C(=[N@H])N; c1cc(cc (c1)C(=N)N)CC(C(=O)O)N; N[CH](Cc1cccc(c1 )C(N)=N)C(O)=O; N[C@@H](Cc1cccc(c1)C(N)= N)C(O)=O; c1cc(cc(c1)C(=N)N)C[C@@H](C(=O )O)N |
M-AMIDINOPHENYL-3-ALANINE |
| 18768 | APN | 0 | C11 H16 N7 O3 | InChI=1S/C11H15N7O3/c12-1 -2-17(4-8(20)21)7(19)3-18 -6-16-9-10(13)14-5-15-11( 9)18/h5-6H,1-4,12H2,(H,20 ,21)(H2,13,14,15)/p+1; DUMWERDMQQCWPO-UHFFFAOYSA-O |
Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12 ; O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3 +]; c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])C C(=O)O)N |
2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE |
| 18769 | APO CHEMBL1231023 DB03292 ZINC000003873029 |
5 | C3 H8 N O5 P | InChI=1S/C3H8NO5P/c4-2(3( 5)6)1-10(7,8)9/h2H,1,4H2, (H,5,6)(H2,7,8,9)/t2-/m1/ s1; LBTABPSJONFLPO-UWTATZPHSA-N |
C(C(C(=O)O)N)P(=O)(O)O; O=C(O)C(N)CP(=O) (O)O; N[C@H](C[P](O)(O)=O)C(O)=O; C([C@H ](C(=O)O)N)P(=O)(O)O; N[CH](C[P](O)(O)=O )C(O)=O |
D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID |
| 18770 | APP DB07384 ZINC000169386053 |
0 | C8 H13 N O3 | InChI=1S/C8H13NO3/c1-6(10 )9-5-3-2-4-7(9)8(11)12/h7 H,2-5H2,1H3,(H,11,12)/t7- /m0/s1; JACZWLDAHFCGCC-ZETCQYMHSA-N |
CC(=O)N1CCCCC1C(=O)O; CC(=O)N1CCCC[C@H]1 C(=O)O; CC(=O)N1CCCC[CH]1C(O)=O; CC(=O)N 1CCCC[C@H]1C(O)=O; O=C(N1C(C(=O)O)CCCC1) C |
1-ACETYL-2-CARBOXYPIPERIDINE |
| 18771 | APQ DB02599 ZINC000005838995 |
1 | C12 H16 N4 O S | InChI=1S/C12H16N4OS/c1-2- 3-18-6-7-4-8(13)5-9-10(7) 15-12(14)16-11(9)17/h4-5H ,2-3,6,13H2,1H3,(H3,14,15 ,16,17); RSKNEWMEOVQZII-UHFFFAOYSA-N |
CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N; O=C1c2c( N=C(N1)N)c(cc(N)c2)CSCCC; CCCSCc1cc(cc2c 1N=C(NC2=O)N)N |
2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE |
| 18772 | APR CHEMBL1231026 ZINC000017654550 |
381 | C15 H23 N5 O14 P2 | InChI=1S/C15H23N5O14P2/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-10(23)8(21)5(32- 14)1-30-35(26,27)34-36(28 ,29)31-2-6-9(22)11(24)15( 25)33-6/h3-6,8-11,14-15,2 1-25H,1-2H2,(H,26,27)(H,2 8,29)(H2,16,17,18)/t5-,6- ,8-,9-,10-,11-,14-,15-/m1 /s1; SRNWOUGRCWSEMX-KEOHHSTQSA-N |
O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n( cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]( =O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([ C@@H](O4)O)O)O)O)O)N; c1nc(c2c(n1)n(cn2) C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C( O4)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C H](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O )[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n( cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@] (O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4 O)[C@@H](O)[C@H]3O |
ADENOSINE-5-DIPHOSPHORIBOSE |
| 18773 | APS DB03000 ZINC000002046907 |
2 | C8 H11 N5 O | InChI=1S/C8H11N5O/c1-5(14 )2-13-4-12-6-7(9)10-3-11- 8(6)13/h3-5,14H,2H2,1H3,( H2,9,10,11)/t5-/m0/s1; MJZYTEBKXLVLMY-YFKPBYRVSA-N |
C[CH](O)Cn1cnc2c(N)ncnc12; C[C@H](O)Cn1c nc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[C @@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1) CC(O)C)N |
9-HYDROXYPROPYLADENINE, S-ISOMER |
| 18774 | APT DB04357 |
2 | C14 H13 N6 O3 | InChI=1S/C14H12N6O3/c15-1 4-19-11-10(12(21)20-14)18 -9(6-17-11)5-16-8-3-1-7(2 -4-8)13(22)23/h1-4,6,16H, 5H2,(H,22,23)(H3,15,17,19 ,20,21)/p+1; JOAQINSXLLMRCV-UHFFFAOYSA-O |
c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3 )N)O; Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cn c2[nH+]1; O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[ nH+]c(nc3O)N |
2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM; PTERIC ACID |
| 18775 | APU DB01792 ZINC000024469737 |
8 | C19 H25 N7 O15 P2 | InChI=1S/C19H25N7O15P2/c2 0-15-10-16(22-5-21-15)26( 6-23-10)18-11(29)13(7(3-2 7)38-18)41-43(35,36)37-4- 8-14(40-42(32,33)34)12(30 )17(39-8)25-2-1-9(28)24-1 9(25)31/h1-2,5-8,11-14,17 -18,27,29-30H,3-4H2,(H,35 ,36)(H2,20,21,22)(H,24,28 ,31)(H2,32,33,34)/t7-,8-, 11-,12-,13-,14-,17-,18-/m 1/s1; FZCSEXOMUJFOHQ-KPKSGTNCSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H]( O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@ H]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]3O; O=C1C=CN(C(=O)N1)C2OC(C(OP(=O)(O)O)C2O) COP(=O)(O)OC5C(OC(n4cnc3c(ncnc34)N)C5O)C O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H] ([C@H](O3)CO)O[P@](=O)(O)OC[C@@H]4[C@H]( [C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O) (O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O) O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O [CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH ](O)[CH]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C H]3O |
ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE |
| 18776 | APV ZINC000015877739 |
1 | C13 H19 N3 O7 S | InChI=1S/C13H19N3O7S/c14- 5(12(20)21)2-1-3-7(18)15- 8-10(19)16-9(13(22)23)6(4 -17)24-11(8)16/h5-6,8-9,1 1,17H,1-4,14H2,(H,15,18)( H,20,21)(H,22,23)/t5-,6+, 8+,9+,11+/m0/s1; ONQGMOJLKCORAC-DANLAGSESA-N |
C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N (C1=O)[C@H]([C@H](S2)CO)C(=O)O; C(CC(C(= O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O ; O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O) O)N)CO; N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C @H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O; N[CH ](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1= O)C(O)=O)C(O)=O |
6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID; ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N |
| 18777 | APW | 1 | C10 H14 Mg N6 O9 P2 | InChI=1S/C10H16N6O9P2.Mg/ c11-8-5-9(14-2-13-8)16(3- 15-5)10-7(18)6(17)4(24-10 )1-23-27(21,22)25-26(12,1 9)20;/h2-4,6-7,10,17-18H, 1H2,(H,21,22)(H2,11,13,14 )(H3,12,19,20);/q;+2/p-2/ t4-,6-,7-,10-;/m1./s1; XFWUVFOBMRZZRT-MCDZGGTQSA-L |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[M g]O[P](N)(=O)O4)[CH](O)[CH]3O; c1nc(c2c( n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)( O4)N)O)O)N; O=P4(O[Mg]OP(=O)(OCC3OC(n1c2 ncnc(N)c2nc1)C(O)C3O)O4)N; c1nc(c2c(n1)n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@] 4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[ P@](N)(=O)O4)[C@@H](O)[C@H]3O |
{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM; MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE |
| 18778 | APX DB04497 |
4 | C15 H29 N5 O17 P3 | InChI=1S/C15H28N5O17P3/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-11(36-38(25,26)2 7)9(22)6(34-14)2-33-40(30 ,31)37-39(28,29)32-1-5-8( 21)10(23)15(24)35-5/h4-6, 8-12,14-15,17-18,21-24H,1 -3,16H2,(H,28,29)(H,30,31 )(H2,25,26,27)/p+1/t5-,6- ,8-,9-,10-,11-,12-,14-,15 -/m1/s1; QHNQLFGTVLWISK-MQSGHBOVSA-O |
O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH 2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O )OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]C NC2N; N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O [C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H] 4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@ H]3O[P](O)(O)=O; c1nc2c(n1[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O) OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O P(=O)(O)O)[NH2+]CNC2N; N[CH]1NC[NH2+]c2n (cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O )OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH ]3O[P](O)(O)=O |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
| 18779 | APY CHEMBL32189 ZINC000000011050 |
3 | C6 H8 N2 | InChI=1S/C6H8N2/c7-5-6-3- 1-2-4-8-6/h1-4H,5,7H2; WOXFMYVTSLAQMO-UHFFFAOYSA-N |
c1ccnc(c1)CN; n1ccccc1CN; NCc1ccccn1 | 2-AMINOMETHYL-PYRIDINE |
| 18780 | APZ CHEMBL14882 DB02041 ZINC000008581462 |
1 | C8 H7 N3 O2 | InChI=1S/C8H7N3O2/c9-4-1- 2-5-6(3-4)8(13)11-10-7(5) 12/h1-3H,9H2,(H,10,12)(H, 11,13); HUDPLKWXRLNSPC-UHFFFAOYSA-N |
c1cc2c(cc1N)C(=O)NNC2=O; Nc1ccc2C(=O)NNC (=O)c2c1; O=C2c1c(ccc(N)c1)C(=O)NN2 |
4-AMINOPHTHALHYDRAZIDE |
| 18781 | AQ0 CHEMBL4444783 |
1 | C19 H17 N3 O2 | InChI=1S/C19H17N3O2/c20-2 2-21-14-8-5-13(6-9-14)18- 11-17(23)16-10-7-12-3-1-2 -4-15(12)19(16)24-18/h1-4 ,7,10-11,13-14H,5-6,8-9H2 /t13-,14+; MCMLNAPQDOZTMY-OKILXGFUSA-N |
c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[ N+]=[N-]; [N-]=[N+]=N[C@@H]1CC[C@@H](CC1 )C2=CC(=O)c3ccc4ccccc4c3O2; c4c3c(c2OC(C 1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4; [N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3c cc4ccccc4c3O2 |
2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one |
| 18782 | AQ1 CHEMBL4210011 ZINC000005182435 |
4 | C13 H14 F N3 O | InChI=1S/C13H14FN3O/c1-2- 5-9-8-12(18)17-13(15-9)16 -11-7-4-3-6-10(11)14/h3-4 ,6-8H,2,5H2,1H3,(H2,15,16 ,17,18); PKDFHRREPYQILX-UHFFFAOYSA-N |
CCCC1=CC(=O)NC(=N1)Nc2ccccc2F; N2=C(Nc1c (F)cccc1)NC(C=C2CCC)=O |
2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one |
| 18783 | AQ2 CHEMBL2164411 ZINC000095556783 |
1 | C21 H25 N3 O4 S2 | InChI=1S/C21H25N3O4S2/c1- 14(2)20-13-19-18(7-10-22- 21(19)23-20)15-3-5-17(6-4 -15)30(27,28)24-16-8-11-2 9(25,26)12-9-16/h3-7,10,1 3-14,16,24H,8-9,11-12H2,1 -2H3,(H,22,23); QBYYCHRRPPTEBG-UHFFFAOYSA-N |
CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(= O)NC4CCS(=O)(=O)CC4; O=S4(=O)CCC(NS(=O)( =O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4; C C(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC 4CC[S](=O)(=O)CC4)c2c1 |
N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide |
| 18784 | AQ3 ZINC000098208669 |
1 | C17 H22 N3 O8 P | InChI=1S/C17H22N3O8P/c1-1 0-16(22)12(11(6-18-10)9-2 8-29(25,26)27)7-19-14(17( 23)24)8-20-13-4-2-3-5-15( 13)21/h2-6,14,19-22H,7-9H 2,1H3,(H,23,24)(H2,25,26, 27)/t14-/m1/s1; SQQFVNZWYFZVSY-CQSZACIVSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C @H](CNc2ccccc2O)C(=O)O)O; Cc1ncc(CO[P](O )(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc 2ccccc2O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH]( CNc2ccccc2O)C(O)=O)c1O |
N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine |
| 18785 | AQ4 CHEMBL553 DB00530 ZINC000001546066 |
7 | C22 H23 N3 O4 | InChI=1S/C22H23N3O4/c1-4- 16-6-5-7-17(12-16)25-22-1 8-13-20(28-10-8-26-2)21(2 9-11-9-27-3)14-19(18)23-1 5-24-22/h1,5-7,12-15H,8-1 1H2,2-3H3,(H,23,24,25); AAKJLRGGTJKAMG-UHFFFAOYSA-N |
n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C# C)ccc3; COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2 cc1OCCOC; COCCOc1cc2c(cc1OCCOC)ncnc2Nc3c ccc(c3)C#C |
[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE; ERLOTINIB |
| 18786 | AQ5 | 1 | C20 H24 N6 | InChI=1S/C20H24N6/c1-2-8- 25-20(6-1)7-3-11-26(13-20 )17-5-10-22-19-18(17)15(1 2-23-19)16-4-9-21-14-24-1 6/h4-5,9-10,12,14,25H,1-3 ,6-8,11,13H2,(H,22,23)/t2 0-/m0/s1; UELSMLDRSQFVHG-FQEVSTJZSA-N |
C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn 5)c34)NC1; C1CC[C]2(CCCN(C2)c3ccnc4[nH]c c(c5ccncn5)c34)NC1; c1cnc2c(c1N3CCCC4(C3 )CCCCN4)c(c[nH]2)c5ccncn5; c1cnc2c(c1N3C CC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5 |
(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane |
| 18787 | AQ6 CHEMBL4556229 DB18052 |
4 | C31 H32 N4 O4 | InChI=1S/C31H32N4O4/c32-2 8-25(35-16-14-34(15-17-35 )21-6-2-1-3-7-21)18-24(33 -20-12-10-19(11-13-20)31( 38)39)26-27(28)30(37)23-9 -5-4-8-22(23)29(26)36/h4- 5,8-13,18,21,33H,1-3,6-7, 14-17,32H2,(H,38,39); YLGUWQFLCMWHDK-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN( CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O; Nc1c(cc( Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c1 3)N5CCN(CC5)C6CCCCC6 |
4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid |
| 18788 | AQ7 | 0 | C12 H20 N2 O4 | InChI=1S/C12H20N2O4/c1-3- 10(15)14-6-4-5-9(7-14)11( 16)13-8(2)12(17)18/h8-9H, 3-7H2,1-2H3,(H,13,16)(H,1 7,18)/t8-,9+/m0/s1; HQZBKHPGGGAOQQ-DTWKUNHWSA-N |
CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O; CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(= O)O; CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C )C(O)=O; CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=O )O; C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1 |
N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine; N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form |
| 18789 | AQ8 | 2 | C25 H26 Cl N3 O | InChI=1S/C25H26ClN3O/c1-3 -18-7-4-5-8-19(18)20-12-1 1-17(15-21(20)26)16-27-14 -13-24-28-22-9-6-10-23(30 -2)25(22)29-24/h4-12,15,2 7H,3,13-14,16H2,1-2H3,(H, 28,29); BBCQBZAKORODMM-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c 4n3)OC; CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc (OC)c4n3)cc2Cl |
~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine |
| 18790 | AQ9 CHEMBL499256 ZINC000049889356 |
4 | C32 H50 O13 | InChI=1S/C32H50O13/c1-15- 11-31-9-5-18-29(2,7-4-8-3 0(18,3)28(41)44-26-24(39) 22(37)20(35)16(12-33)42-2 6)19(31)6-10-32(15,14-31) 45-27-25(40)23(38)21(36)1 7(13-34)43-27/h16-27,33-4 0H,1,4-14H2,2-3H3/t16-,17 -,18+,19+,20-,21-,22+,23+ ,24-,25-,26+,27+,29-,30-, 31-,32+/m1/s1; YWPVROCHNBYFTP-OSHKXICASA-N |
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[ C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@ H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@ H]([C@H]([C@@H]([C@H](O6)CO)O)O)O; C[C]1 2CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]2 3)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5 O)C(=O)O[CH]6O[CH](CO)[CH](O)[CH](O)[CH] 6O; C=C1/C5(CC4(C1)CCC3C(C(OC2OC(C(C(O)C 2O)O)CO)=O)(C)CCCC3(C4CC5)C)OC6OC(CO)C(O )C(O)C6O; C[C@@]12CCC[C@](C)([C@H]1CC[C@ ]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C @H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O[C @@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O; CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C( C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6) CO)O)O)O |
1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose; Rubusoside |
| 18791 | AQA | 8 | C6 H8 O6 | InChI=1S/C6H8O6/c7-2-1-3( 5(9)10)12-6(11)4(2)8/h1-2 ,4,6-8,11H,(H,9,10)/t2-,4 +,6-/m0/s1; IAKKJSVSFCTLRY-DJSBZWDSSA-N |
C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@@H]([ C@@H]([C@H]1O)O)O)C(=O)O; O=C(O)C=1OC(C( C(C=1)O)O)O; O[CH]1OC(=C[CH](O)[CH]1O)C( O)=O; O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O |
4-deoxy-beta-L-threo-hex-4-enopyranuronic acid; 4-deoxy-beta-L-threo-hex-4-enuronic acid; 4-deoxy-L-threo-hex-4-enuronic acid; 4-deoxy-threo-hex-4-enuronic acid |
| 18792 | AQB CHEMBL2403819 ZINC000089469522 |
2 | C34 H40 N10 O2 | InChI=1S/C34H40N10O2/c1-3 4(2,3)29-20-30(44(42-29)2 6-9-6-8-22(35)18-26)41-33 (46)40-24-13-11-23(12-14- 24)39-32-27-19-25(15-16-2 8(27)36-21-37-32)38-31(45 )10-7-17-43(4)5/h6,8-9,11 -16,18-21H,7,10,17,35H2,1 -5H3,(H,38,45)(H,36,37,39 )(H2,40,41,46); WIVSUJLYDAGUDC-UHFFFAOYSA-N |
CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc 4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1; O= C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn 4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C; CC(C )(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(c c3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C |
N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide |
| 18793 | AQC ZINC000005002669 |
0 | C15 H9 N O3 | InChI=1S/C15H9NO3/c16-15( 19)8-5-6-11-12(7-8)14(18) 10-4-2-1-3-9(10)13(11)17/ h1-7H,(H2,16,19); RMBCGKBEXUZXEN-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N; NC (=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1; O=C(N) c3ccc2C(=O)c1c(cccc1)C(=O)c2c3 |
9,10-dioxo-9,10-dihydroanthracene-2-carboxamide |
| 18794 | AQD DB19314 ZINC000000538069 |
2 | C21 H26 Cl N3 O2 | InChI=1S/C21H26ClN3O2/c1- 14-18(9-10-25(14)13-15-7- 5-4-6-8-15)24-21(26)16-11 -17(22)19(23-2)12-20(16)2 7-3/h4-8,11-12,14,18,23H, 9-10,13H2,1-3H3,(H,24,26) /t14-,18-/m1/s1; KRVOJOCLBAAKSJ-RDTXWAMCSA-N |
COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3c cccc3; CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN( Cc3ccccc3)[CH]2C; C[C@@H]1[C@@H](CCN1Cc2 ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl; CNc1cc( OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C @@H]2C; CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c( cc3OC)NC)Cl |
Nemonapride; N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide |
| 18795 | AQE | 1 | C19 H23 N5 S | InChI=1S/C19H23N5S/c1-2-7 -23-19(5-1)6-3-10-24(13-1 9)15-4-8-20-17-16(15)14(1 2-22-17)18-21-9-11-25-18/ h4,8-9,11-12,23H,1-3,5-7, 10,13H2,(H,20,22)/t19-/m0 /s1; AZYKATVQZWSITP-IBGZPJMESA-N |
C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c 34)NC1; c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[ nH]2)c5nccs5; c1cnc2c(c1N3CCC[C@]4(C3)CC CCN4)c(c[nH]2)c5nccs5; C1CC[C@@]2(CCCN(C 2)c3ccnc4[nH]cc(c5sccn5)c34)NC1 |
2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole |
| 18796 | AQF | 1 | C8 H7 Cl N2 | InChI=1S/C8H7ClN2/c9-5-8- 10-6-3-1-2-4-7(6)11-8/h1- 4H,5H2,(H,10,11); SPMLMLQATWNZEE-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)CCl; ClCc1[nH]c2cccc c2n1; ClCc1nc2ccccc2[NH]1 |
2-(chloromethyl)-1H-benzimidazole |
| 18797 | AQG CHEMBL1802728 ZINC000022309248 |
4 | C23 H30 N6 O2 | InChI=1S/C23H30N6O2/c1-3- 29(4-2)22(30)17-10-12-18( 13-11-17)26-23-27-20-19(2 4-15-25-20)21(28-23)31-14 -16-8-6-5-7-9-16/h10-13,1 5-16H,3-9,14H2,1-2H3,(H2, 24,25,26,27,28); XHEQSRJCJTWWAH-UHFFFAOYSA-N |
CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4C CCCC4)[nH]cn3; c12nc(nc(c1ncn2)OCC3CCCCC 3)Nc4ccc(cc4)C(N(CC)CC)=O; CCN(CC)C(=O)c 1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1 |
4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide |
| 18798 | AQH ZINC000263620659 |
12 | C17 H27 N5 O16 P2 | InChI=1S/C17H27N5O16P2/c1 8-14-7-15(20-3-19-14)22(4 -21-7)16-11(28)8(25)6(35- 16)2-34-39(30,31)38-40(32 ,33)37-17-12(29)9(26)10(2 7)13(36-17)5(24)1-23/h3-6 ,8-13,16-17,23-29H,1-2H2, (H,30,31)(H,32,33)(H2,18, 19,20)/t5-,6-,8-,9-,10-,1 1-,12-,13+,16-,17-/m1/s1; KMSFWBYFWSKGGR-GZNZTODLSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H] ([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O) O)O)O)N; O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C( O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O) O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(= O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH]( O)[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O) (=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C @@H](O)[C@H]4O)[C@@H](O)[C@H]3O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O )OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate |
| 18799 | AQI CHEMBL5203058 |
6 | C13 H8 F N O6 | InChI=1S/C13H8FNO6/c14-8- 1-6(2-9(16)5-8)12(18)7-3- 10(15(20)21)13(19)11(17)4 -7/h1-5,16-17,19H; UHVIBVZISWKHAF-UHFFFAOYSA-N |
Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]( [O-])=O; c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2) O)O)[N+](=O)[O-] |
(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone; (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone |
| 18800 | AQJ ZINC000008214478 |
0 | C28 H47 N O8 | InChI=1S/C28H47NO8/c1-10- 22-28(7,34)12-11-21(30)15 (2)13-16(3)25(18(5)23(31) 19(6)26(33)36-22)37-27-24 (32)20(29(8)9)14-17(4)35- 27/h11-12,15-20,22,24-25, 27,32,34H,10,13-14H2,1-9H 3/b12-11+/t15-,16+,17-,18 +,19-,20+,22-,24-,25+,27+ ,28+/m1/s1; UZQBOFAUUTZOQE-VSLWXVDYSA-N |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H ](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C )[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O; CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[ CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[ CH](C)C(=O)C=C[C]1(C)O; CCC1C(C=CC(=O)C( CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C )N(C)C)O)C)C)(C)O; C1(OC(C(C)C(C(C)C(C(C )CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C) C)O)=O)=O)CC; CC[C@@H]1[C@@](/C=C/C(=O)[ C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C( =O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2) C)N(C)C)O)C)C)(C)O |
(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside; Pikromycin |