Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 22001 | D9S ZINC000012482038 |
2 | C23 H29 N5 O2 S | InChI=1S/C23H29N5O2S/c1-2 8(15-17-5-3-2-4-6-17)16-2 1-13-20(27-30-21)11-19-14 -24-8-7-18(19)12-22(29)26 -23-25-9-10-31-23/h2-6,9- 10,13,18-19,24H,7-8,11-12 ,14-16H2,1H3,(H,25,26,29) /t18-,19-/m0/s1; UCRRMFAAQQXDGH-OALUTQOASA-N |
CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3) c1)Cc4ccccc4; CN(Cc1onc(C[C@H]2CNCC[C@H] 2CC(=O)Nc3sccn3)c1)Cc4ccccc4; CN(Cc1cccc c1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4; c1 cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs 4)=O)C; CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CN CC[C@H]3CC(=O)Nc4nccs4 |
2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide |
| 22002 | D9T | 2 | C14 H21 N3 O2 | InChI=1S/C14H21N3O2/c1-17 -9-11(5-6-12(17)18)13(19) 16-10-14(15)7-3-2-4-8-14/ h5-6,9H,2-4,7-8,10,15H2,1 H3,(H,16,19); OYMFRGAWSOVJKP-UHFFFAOYSA-N |
CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2; CN1C= C(C=CC1=O)C(=O)NCC2(CCCCC2)N |
~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide |
| 22003 | D9U | 2 | C32 H54 N10 O5 | InChI=1S/C32H54N10O5/c33- 16-4-1-8-24-29(45)37-18-6 -3-10-25(42-32(35)36)30(4 6)38-19-7-11-27(43)39-21- 23-14-12-22(13-15-23)20-2 8(44)40-26(31(47)41-24)9- 2-5-17-34/h12-15,24-26H,1 -11,16-21,33-34H2,(H,37,4 5)(H,38,46)(H,39,43)(H,40 ,44)(H,41,47)(H4,35,36,42 )/t24-,25-,26-/m0/s1; NYYOECQKOMJJPT-GSDHBNRESA-N |
[H]/N=C(\N)/N[C@H]1CCCCNC(=O)[C@@H](NC(= O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1= O)CCCCN)CCCCN; c1cc2ccc1CC(=O)NC(C(=O)NC (C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)C CCCN)CCCCN; NCCCC[C@@H]1NC(=O)[C@H](CCCC N)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCC CNC1=O)NC(N)=N)cc2; NCCCC[CH]1NC(=O)[CH] (CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH] (CCCCNC1=O)NC(N)=N)cc2 |
1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine |
| 22004 | D9V CHEMBL4938972 ZINC000012529615 |
3 | C16 H24 N2 O4 | InChI=1S/C16H24N2O4/c19-1 5-13(17-9-11-5-4-8-20-11) 12-10-21-16(22-12)14(15)1 8-6-2-1-3-7-18/h4-5,8,12- 17,19H,1-3,6-7,9-10H2/t12 -,13-,14-,15+,16-/m1/s1; UGNVVIUBNSMYSH-DGXTUMSLSA-N |
c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4; O[ CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N 4CCCCC4; O[C@H]1[C@H](NCc2occc2)[C@H]3CO [C@H](O3)[C@@H]1N4CCCCC4; c1cc(oc1)CN[C@ @H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CC CCC4; OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4 |
(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 22005 | D9W CHEMBL3653341 ZINC000113657297 |
1 | C17 H17 Br N4 O2 | InChI=1S/C17H17BrN4O2/c1- 17(10-24-9-15(19)22-17)11 -3-2-4-13(7-11)21-16(23)1 4-6-5-12(18)8-20-14/h2-8H ,9-10H2,1H3,(H2,19,22)(H, 21,23)/t17-/m0/s1; HALWMQVNBCAXRZ-KRWDZBQOSA-N |
C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc( cn3)Br; C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3 ccc(Br)cn3)c2; CC1(COCC(=N1)N)c2cccc(c2) NC(=O)c3ccc(cn3)Br; C[C@]1(COCC(=N1)N)c2 cccc(NC(=O)c3ccc(Br)cn3)c2 |
~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide |
| 22006 | D9X | 1 | C63 H81 N5 O14 | InChI=1S/C63H81N5O14/c1-3 4(2)31-66-20-22-68(23-21- 66)44-29-46(78-33-43-17-1 5-42(16-18-43)32-67-24-27 -77-28-25-67)51-47(30-44) 81-60-52(64-51)48-49-56(7 2)40(8)59-50(48)61(74)63( 10,82-59)79-26-19-45(76-1 1)37(5)58(80-41(9)69)39(7 )55(71)38(6)54(70)35(3)13 -12-14-36(4)62(75)65-53(6 0)57(49)73/h12-19,26,29-3 0,34-35,37-39,45,53-55,58 ,60,70-72H,20-25,27-28,31 -33H2,1-11H3,(H,65,75)/b1 3-12+,26-19+,36-14-/t35-, 37+,38+,39+,45-,53-,54-,5 5+,58+,60?,63-/m0/s1; UDEJXCMVSYJLJC-UCSRSGSWSA-N |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O )[C@H](NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[ C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O) [C@@H]1C)C)[C@H]5Oc6cc(cc(OCc7ccc(CN8CCO CC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C; CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC =CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC )C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OC c2ccc(CN3CCOCC3)cc2)c1)c6C5=O; Cc1c(c2c3 c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H ]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/ C=C(\C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7cc c(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)/C)C )O)C)O)C)OC(=O)C)C)OC)C)O; CO[CH]1C=CO[C ]2(C)Oc3c(C)c(O)c4C(=O)[CH](NC(=O)C(=CC= C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH] (OC(C)=O)[CH]1C)C)[CH]5Oc6cc(cc(OCc7ccc( CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)C C(C)C; Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C (C(C(C(C(C=CC=C(C(=O)NC(C2=O)C5C3=Nc6c(c c(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC( C)C)O5)C)C)O)C)O)C)OC(=O)C)C)OC)C)O |
(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate |
| 22007 | D9Y ZINC000012529628 |
1 | C18 H31 N3 O4 | InChI=1S/C18H31N3O4/c22-1 6-14(20-18(23)19-12-7-3-1 -4-8-12)13-11-24-17(25-13 )15(16)21-9-5-2-6-10-21/h 12-17,22H,1-11H2,(H2,19,2 0,23)/t13-,14-,15-,16+,17 -/m1/s1; NLUHIVDPQQPQPD-OVYGPGRDSA-N |
C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3 )[C@@H]([C@H]2O)N4CCCCC4; O[CH]1[CH](NC( =O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC 4; OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2 )O4; O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3 CO[C@H](O3)[C@@H]1N4CCCCC4; C1CCC(CC1)NC (=O)NC2C3COC(O3)C(C2O)N4CCCCC4 |
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea |
| 22008 | D9Z CHEMBL360356 DB07632 |
3 | C8 H6 Cl N3 O2 S2 | InChI=1S/C8H6ClN3O2S2/c9- 6-4-2-1-3-5(6)7-11-12-8(1 5-7)16(10,13)14/h1-4H,(H2 ,10,13,14); PZVGOWIIHCUHAO-UHFFFAOYSA-N |
c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl; N[S]( =O)(=O)c1sc(nn1)c2ccccc2Cl; O=S(=O)(c1nn c(s1)c2c(Cl)cccc2)N |
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide |
| 22009 | DA CHEMBL1206239 ZINC000001713574 |
864 | C10 H14 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 9-8-10(13-3-12-9)15(4-14- 8)7-1-5(16)6(21-7)2-20-22 (17,18)19/h3-7,16H,1-2H2, (H2,11,12,13)(H2,17,18,19 )/t5-,6+,7+/m0/s1; KHWCHTKSEGGWEX-RRKCRQDMSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3) COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H] 3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1 2)N)CC3O |
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE |
| 22010 | DA1 ZINC000035799630 |
1 | C5 H7 N3 | InChI=1S/C5H7N3/c6-4-1-2- 5(7)8-3-4/h1-3H,6H2,(H2,7 ,8); MIROPXUFDXCYLG-UHFFFAOYSA-N |
c1cc(ncc1N)N; Nc1ccc(N)nc1; n1cc(N)ccc1N | PYRIDINE-2,5-DIAMINE |
| 22011 | DA2 CHEMBL457530 DB01686 ZINC000001529718 |
5 | C8 H18 N4 O2 | InChI=1S/C8H18N4O2/c1-12( 2)8(10)11-5-3-4-6(9)7(13) 14/h6H,3-5,9H2,1-2H3,(H2, 10,11)(H,13,14)/t6-/m0/s1; YDGMGEXADBMOMJ-LURJTMIESA-N |
CN(C)C(=N)NCCC[C@H](N)C(O)=O; CN(C)C(=N) NCCCC(C(=O)O)N; [H]/N=C(/NCCC[C@@H](C(=O )O)N)\N(C)C; CN(C)C(=N)NCCC[CH](N)C(O)=O ; CN(C)C(/NCCCC(N)C(=O)O)=N |
NG,NG-DIMETHYL-L-ARGININE; ADMA |
| 22012 | DA3 CHEMBL199181 ZINC000006761033 |
1 | C7 H10 N2 O5 | InChI=1S/C7H10N2O5/c8-4(6 (10)11)1-3-2-5(7(12)13)9- 14-3/h3-4H,1-2,8H2,(H,10, 11)(H,12,13)/t3-,4-/m0/s1; AUXNPKGXCSBLJK-IMJSIDKUSA-N |
N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O; O=C(O )C1=NOC(CC(C(=O)O)N)C1; C1C(ON=C1C(=O)O) CC(C(=O)O)N; N[C@@H](C[C@H]1CC(=NO1)C(O) =O)C(O)=O; C1[C@@H](ON=C1C(=O)O)C[C@@H]( C(=O)O)N |
(2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID |
| 22013 | DA4 CHEMBL1232090 ZINC000058650397 |
1 | C8 H7 N O2 S | InChI=1S/C8H7NO2S/c1-2-7- 4-3-5-8(6-7)12(9,10)11/h1 ,3-6H,(H2,9,10,11); WGEWFHNQCHZZMF-UHFFFAOYSA-N |
C#Cc1cccc(c1)S(=O)(=O)N; N[S](=O)(=O)c1c ccc(c1)C#C |
3-ethynylbenzenesulfonamide |
| 22014 | DA5 DB02390 |
0 | C18 H21 Br N4 O | InChI=1S/C18H19BrN4O/c1-2 3(2)10-9-21-18(24)13-7-3- 5-11-15(20)12-6-4-8-14(19 )17(12)22-16(11)13/h3-8H, 9-10H2,1-2H3,(H2,20,22)(H ,21,24)/p+2; NROQPXQSDDINMC-UHFFFAOYSA-P |
CN(C)CCNC(=O)c1cccc2c1[nH+]c3c(c2[NH3+]) cccc3Br; CN(C)CCNC(=O)c1cccc2c([NH3+])c3 cccc(Br)c3[nH+]c12; O=C(NCCN(C)C)c1c3c(c cc1)c(c2cccc(Br)c2[nH+]3)[NH3+] |
5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE; 5BR20686 |
| 22015 | DA6 | 0 | C18 H21 Br N4 O | InChI=1S/C18H19BrN4O/c1-2 3(2)9-8-21-18(24)14-5-3-4 -13-16(20)12-7-6-11(19)10 -15(12)22-17(13)14/h3-7,1 0H,8-9H2,1-2H3,(H2,20,22) (H,21,24)/p+2; HBKKAYCZISIMFL-UHFFFAOYSA-P |
CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[N H3+])Br; O=C(NCCN(C)C)c3cccc2c(c1ccc(Br) cc1[nH+]c23)[NH3+]; CN(C)CCNC(=O)c1cccc2 c([NH3+])c3ccc(Br)cc3[nH+]c12 |
6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE; 6BR20686 |
| 22016 | DA7 CHEMBL350028 ZINC000027731008 |
0 | C18 H19 F N4 O | InChI=1S/C18H19FN4O/c1-23 (2)10-9-21-18(24)13-7-3-5 -11-15(20)12-6-4-8-14(19) 17(12)22-16(11)13/h3-8H,9 -10H2,1-2H3,(H2,20,22)(H, 21,24); QEHXKZSBSOBCGM-UHFFFAOYSA-N |
CN(C)CCNC(=O)c1cccc2c1nc3c(c2N)cccc3F; C N(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12; O=C(NCCN(C)C)c2c1nc3c(c(c1ccc2)N)cccc3F |
5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE |
| 22017 | DA8 DB07633 ZINC000053683113 |
15 | C20 H38 O9 | InChI=1S/C20H38O9/c1-3-4- 5-6-7-8-9-26-19-14(10-13( 22)15(11-21)29-19)28-20-1 8(25)17(24)16(23)12(2)27- 20/h12-25H,3-11H2,1-2H3/t 12-,13+,14+,15+,16+,17+,1 8-,19+,20-/m0/s1; FBVFDKBCZLMLQT-PPCMOIRNSA-N |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H] 1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@ @H]2O; CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C( C(C(O2)C)O)O)O; CCCCCCCCO[C@H]1[C@@H](C[ C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([ C@@H]([C@@H](O2)C)O)O)O; O(CCCCCCCC)C2OC (C(O)CC2OC1OC(C)C(O)C(O)C1O)CO; CCCCCCCC O[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH]( C)[CH](O)[CH](O)[CH]2O |
octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside; Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3 |
| 22018 | DA9 ZINC000058631990 |
1 | C4 H8 N4 O S | InChI=1S/C4H8N4OS/c5-8-7- 3-4(9)6-1-2-10/h10H,1-3H2 ,(H,6,9); JSHBGIMPVAGZMY-UHFFFAOYSA-N |
SCCNC(=O)CN=[N+]=[N-]; C(CS)NC(=O)CN=[N+ ]=[N-] |
2-azido-N-(2-sulfanylethyl)ethanamide |
| 22019 | DAA | 1 | C10 H19 Al F3 N2 O4 | InChI=1S/C10H20N2O4.Al.3F H/c1-7(11)8(12-10(15)16)5 -3-2-4-6-9(13)14;;;;/h7-8 ,12H,2-6,11H2,1H3,(H,13,1 4)(H,15,16);;3*1H/q;+3;;; /p-4/t7-,8+;;;;/m0..../s1; YXYIADHJEQLYPU-JWQBCWJNSA-J |
C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F) (F)F; C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O) O[Al-](F)(F)F; CC(C(CCCCCC(=O)O)NC(=O)O[ Al-](F)(F)F)N; C[C@@H]([C@@H](CCCCCC(=O) O)NC(=O)O[Al-](F)(F)F)N; F[Al-](F)(F)OC( =O)NC(C(N)C)CCCCCC(=O)O |
8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE |
| 22020 | DAB CHEMBL321357 DB03817 ZINC000052986906 |
20 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c5-2-1 -3(6)4(7)8/h3H,1-2,5-6H2, (H,7,8)/t3-/m0/s1; OGNSCSPNOLGXSM-VKHMYHEASA-N |
NCC[CH](N)C(O)=O; C(CN)[C@@H](C(=O)O)N; NCC[C@H](N)C(O)=O; O=C(O)C(N)CCN; C(CN)C (C(=O)O)N |
2,4-DIAMINOBUTYRIC ACID |
| 22021 | DAC DB03813 ZINC000015682444 |
4 | C14 H25 N O2 S | InChI=1S/C14H25NO2S/c1-3- 4-5-6-7-8-9-10-14(17)18-1 2-11-15-13(2)16/h9-10H,3- 8,11-12H2,1-2H3,(H,15,16) /b10-9-; HYDKTIAWESXLEF-KTKRTIGZSA-N |
CCCCCCC\C=C/C(=O)SCCNC(C)=O; O=C(SCCNC(= O)C)\C=C/CCCCCCC; CCCCCCCC=CC(=O)SCCNC(= O)C; CCCCCCCC=CC(=O)SCCNC(C)=O; CCCCCCC\ C=C/C(=O)SCCNC(=O)C |
2-DECENOYL N-ACETYL CYSTEAMINE |
| 22022 | DAD ZINC000012501708 |
15 | C10 H16 N5 O11 P3 | InChI=1S/C10H16N5O11P3/c1 1-9-8-10(13-4-12-9)15(5-1 4-8)7-2-1-6(24-7)3-23-28( 19,20)26-29(21,22)25-27(1 6,17)18/h4-7H,1-3H2,(H,19 ,20)(H,21,22)(H2,11,12,13 )(H2,16,17,18)/t6-,7+/m1/ s1; OAKPWEUQDVLTCN-RQJHMYQMSA-N |
c1nc(c2c(n1)n(cn2)[C@@H]3CC[C@@H](O3)CO[ P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)N; Nc 1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(cnc1 2)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(= O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3C CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N |
2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE |
| 22023 | DAE | 1 | C8 H10 Be F3 N3 O11 P2 | InChI=1S/C8H11N3O11P2.Be. 3FH/c12-10(13)6-1-2-7(8(5 -6)11(14)15)9-3-4-21-24(1 9,20)22-23(16,17)18;;;;/h 1-2,5,9H,3-4H2,(H,19,20)( H2,16,17,18);;3*1H/q;+3;; ;/p-4; IMRRDTRILVVTCO-UHFFFAOYSA-J |
[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc (cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F; [ Be-](OP(=O)(O)OP(=O)(O)OCCNc1ccc(cc1[N+] (=O)[O-])[N+](=O)[O-])(F)(F)F; O[P@](=O) (OCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O) O[P@@](O)(=O)O[Be-](F)(F)F; O[P](=O)(OCC Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P] (O)(=O)O[Be-](F)(F)F |
O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE |
| 22024 | DAF DB04164 ZINC000098208787 |
12 | C13 H17 N O8 | InChI=1S/C13H17NO8/c1-4-7 (10(18)12(20)13(21)22-4)1 4-6-2-5(3-15)8(16)11(19)9 (6)17/h2-3,6-7,9-14,17-21 H,1H2/t6-,7+,9-,10-,11-,1 2+,13-/m0/s1; ZGWNRGISVMYHTF-KKXLKBQTSA-N |
O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O) [C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O=CC2=C C(NC1C(/OC(O)C(O)C1O)=C)C(O)C(O)C2=O; C= C1C(C(C(C(O1)O)O)O)NC2C=C(C(=O)C(C2O)O)C =O; C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O) O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O; O[CH]1OC(=C)[CH](N[CH]2C=C(C=O)C(=O)[CH] (O)[CH]2O)[CH](O)[CH]1O |
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose; 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose; 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-D-xylo-hex-5-enose; 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-xylo-hex-5-enose |
| 22025 | DAG DB02469 |
2 | C6 H13 N O4 | InChI=1S/C6H13NO4/c1-2-3( 7)4(8)5(9)6(10)11-2/h2-6, 8-10H,7H2,1H3/t2-,3-,4+,5 -,6-/m1/s1; RJKBJEZZABBYBA-VFUOTHLCSA-N |
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@ H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O )O)N; OC1C(N)C(OC(O)C1O)C; CC1C(C(C(C(O1 )O)O)O)N |
4-amino-4,6-dideoxy-beta-D-glucopyranose; 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE; 4-amino-4,6-dideoxy-beta-D-glucose; 4-amino-4,6-dideoxy-D-glucose; 4-amino-4,6-dideoxy-glucose |
| 22026 | DAH CHEMBL1009 DB01235 ZINC000000895199 |
18 | C9 H11 N O4 | InChI=1S/C9H11NO4/c10-6(9 (13)14)3-5-1-2-7(11)8(12) 4-5/h1-2,4,6,11-12H,3,10H 2,(H,13,14)/t6-/m0/s1; WTDRDQBEARUVNC-LURJTMIESA-N |
N[CH](Cc1ccc(O)c(O)c1)C(O)=O; Oc1ccc(CC( N)C(=O)O)cc1O; c1cc(c(cc1C[C@@H](C(=O)O) N)O)O; N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O; c 1cc(c(cc1CC(C(=O)O)N)O)O |
3,4-DIHYDROXYPHENYLALANINE; L-DOPA |
| 22027 | DAI | 0 | C24 H25 N O3 | InChI=1S/C24H25NO3/c1-2-3 -8-13-25-22(27)20-19-15-9 -4-6-11-17(15)24(14-26,21 (20)23(25)28)18-12-7-5-10 -16(18)19/h4-7,9-12,19-21 ,26H,2-3,8,13-14H2,1H3/t1 9-,20-,21+,24+/m0/s1; ZXWOIFZYPFUNNQ-VMIIQTFKSA-N |
CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2 C1=O)c5ccccc35; CCCCCN1C(=O)[C@H]2C3c4cc ccc4C([C@H]2C1=O)(c5c3cccc5)CO; CCCCCN1C (=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO; O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34) CO)CCCCC; CCCCCN1C(=O)[CH]2C3c4ccccc4C(C O)([CH]2C1=O)c5ccccc35 |
(3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE; (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE |
| 22028 | DAJ | 0 | C13 H16 N3 O2 | InChI=1S/C13H15N3O2/c1-5- 8-3-7(14)4-16(8)11-9(5)13 (18)10(15)6(2)12(11)17/h7 H,3-4,14-15H2,1-2H3/p+1/t 7-/m1/s1; FHXCUQTVFUPSTK-SSDOTTSWSA-O |
Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C[C@@H](C2 )[NH3+]; Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C C(C2)[NH3+]; CC1=C(N)C(=O)c2c(C)c3C[CH]( [NH3+])Cn3c2C1=O; CC1=C(N)C(=O)c2c(C)c3C [C@@H]([NH3+])Cn3c2C1=O; O=C1c2c(C(=O)C( N)=C1C)c(c3n2CC(C3)[NH3+])C |
DECARBAMOYL-2,7-DIAMINOMITOSENE |
| 22029 | DAK DB04117 ZINC000195757170 |
10 | C32 H47 N8 O17 P3 S | InChI=1S/C32H47N8O17P3S/c 1-32(2,27(44)30(45)35-12- 11-22(41)34-13-14-61-23(4 2)10-7-19-5-8-20(9-6-19)3 9(3)4)16-54-60(51,52)57-5 9(49,50)53-15-21-26(56-58 (46,47)48)25(43)31(55-21) 40-18-38-24-28(33)36-17-3 7-29(24)40/h5-10,17-18,21 ,25-27,31,43-44H,11-16H2, 1-4H3,(H,34,41)(H,35,45)( H,49,50)(H,51,52)(H2,33,3 6,37)(H2,46,47,48)/b10-7+ /t21-,25-,26-,27+,31-/m1/ s1; WWUPGKDRUIPTRA-XITLLWRLSA-N |
CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C @H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O) OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O) =O)n3cnc4c(N)ncnc34)cc1; 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)NCCSC(=O)\C=C\c4ccc(cc4)N( C)C)O; CN(C)c1ccc(C=CC(=O)SCCNC(=O)CCNC( =O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O) OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3 cnc4c(N)ncnc34)cc1; O=C(SCCNC(=O)CCNC(=O )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2 cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c4c cc(N(C)C)cc4; CC(C)(COP(=O)(O)OP(=O)(O)O CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O) C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)N(C )C)O |
4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA |
| 22030 | DAL CHEMBL66693 DB01786 ZINC000004658556 |
133 | C3 H7 N O2 | InChI=1S/C3H7NO2/c1-2(4)3 (5)6/h2H,4H2,1H3,(H,5,6)/ t2-/m1/s1; QNAYBMKLOCPYGJ-UWTATZPHSA-N |
CC(C(=O)O)N; C[CH](N)C(O)=O; C[C@@H](N)C (O)=O; O=C(O)C(N)C; C[C@H](C(=O)O)N |
D-ALANINE |
| 22031 | DAM DB03920 |
2 | C4 H7 N O2 | InChI=1S/C4H7NO2/c1-3(5-2 )4(6)7/h5H,1H2,2H3,(H,6,7 ); FLEYLGCAQDCGHN-UHFFFAOYSA-N |
CNC(=C)C(O)=O; O=C(O)C(=C)/NC; CNC(=C)C( =O)O |
N-METHYL-ALPHA-BETA-DEHYDROALANINE |
| 22032 | DAN CHEMBL96712 DB03991 ZINC000004096465 |
94 | C11 H17 N O8 | InChI=1S/C11H17NO8/c1-4(1 4)12-8-5(15)2-7(11(18)19) 20-10(8)9(17)6(16)3-13/h2 ,5-6,8-10,13,15-17H,3H2,1 H3,(H,12,14)(H,18,19)/t5- ,6+,8+,9+,10+/m0/s1; JINJZWSZQKHCIP-UFGQHTETSA-N |
O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 ; CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)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)O; CC(=O)N[C@@H]1[C@ @H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O) =O; CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O) [CH](O)CO)C(O)=O |
2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID; Neu5Ac2en |
| 22033 | DAO CHEMBL108766 DB03017 ZINC000001529498 |
8 | C12 H24 O2 | InChI=1S/C12H24O2/c1-2-3- 4-5-6-7-8-9-10-11-12(13)1 4/h2-11H2,1H3,(H,13,14); POULHZVOKOAJMA-UHFFFAOYSA-N |
CCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCCC; CC CCCCCCCCCC(O)=O |
LAURIC ACID |
| 22034 | DAP CHEMBL48217 ZINC000000056538 |
0 | C16 H15 N5 | InChI=1S/C16H15N5/c17-15( 18)10-3-1-9(2-4-10)13-7-1 1-5-6-12(16(19)20)8-14(11 )21-13/h1-8,21H,(H3,17,18 )(H3,19,20); FWBHETKCLVMNFS-UHFFFAOYSA-N |
c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)C(=N)N ; NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N) =N; [N@H]=C(N)c3ccc(c2cc1ccc(cc1n2)C(=[N @H])N)cc3 |
6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE |
| 22035 | DAQ | 1 | C9 H12 Be F3 N3 O11 P2 | InChI=1S/C9H13N3O11P2.Be. 3FH/c13-11(14)7-2-3-8(9(6 -7)12(15)16)10-4-1-5-22-2 5(20,21)23-24(17,18)19;;; ;/h2-3,6,10H,1,4-5H2,(H,2 0,21)(H2,17,18,19);;3*1H/ q;+4;;;/p-4; UUXVZUKSMSCFOH-UHFFFAOYSA-J |
O[P](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+] ([O-])=O)O[P](O)(=O)O[Be](F)(F)F; O[P@]( =O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-] )=O)O[P@@](O)(=O)O[Be](F)(F)F; [Be](OP(= O)(O)OP(=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-] )[N+](=O)[O-])(F)(F)F; [Be](O[P@@](=O)(O )O[P@](=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-]) [N+](=O)[O-])(F)(F)F |
O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE |
| 22036 | DAR | 15 | C6 H15 N4 O2 | InChI=1S/C6H14N4O2/c7-4(5 (11)12)2-1-3-10-6(8)9/h4H ,1-3,7H2,(H,11,12)(H4,8,9 ,10)/p+1/t4-/m1/s1; ODKSFYDXXFIFQN-SCSAIBSYSA-O |
C(CC(C(=O)O)N)CNC(=[NH2+])N; C(C[C@H](C( =O)O)N)CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH 2+])C(O)=O; N[C@H](CCCNC(N)=[NH2+])C(O)= O; O=C(O)C(N)CCCN\C(=[NH2+])N |
D-ARGININE |
| 22037 | DAS CHEMBL29757 DB02655 ZINC000000895218 |
16 | C4 H7 N O4 | InChI=1S/C4H7NO4/c5-2(4(8 )9)1-3(6)7/h2H,1,5H2,(H,6 ,7)(H,8,9)/t2-/m1/s1; CKLJMWTZIZZHCS-UWTATZPHSA-N |
C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)= O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O )N)C(=O)O; O=C(O)CC(N)C(=O)O |
D-ASPARTIC ACID |
| 22038 | DAT ZINC000008215728 |
40 | C10 H15 N5 O9 P2 | InChI=1S/C10H15N5O9P2/c11 -9-8-10(13-3-12-9)15(4-14 -8)7-1-5(16)6(23-7)2-22-2 6(20,21)24-25(17,18)19/h3 -7,16H,1-2H2,(H,20,21)(H2 ,11,12,13)(H2,17,18,19)/t 5-,6+,7+/m0/s1; DAEAPNUQQAICNR-RRKCRQDMSA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO [P@@](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(c nc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P]( O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3) COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n( cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O) OP(=O)(O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC (n2cnc1c(ncnc12)N)CC3O |
2'-DEOXYADENOSINE-5'-DIPHOSPHATE; DADP |
| 22039 | DAU CHEMBL412989 DB03751 |
56 | C16 H26 N2 O16 P2 | InChI=1S/C16H26N2O16P2/c1 -6-3-18(16(25)17-14(6)24) 10-2-7(20)9(31-10)5-30-35 (26,27)34-36(28,29)33-15- 13(23)12(22)11(21)8(4-19) 32-15/h3,7-13,15,19-23H,2 ,4-5H2,1H3,(H,26,27)(H,28 ,29)(H,17,24,25)/t7-,8+,9 +,10+,11+,12-,13+,15+/m0/ s1; YSYKRGRSMLTJNL-URARBOGNSA-N |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH ]3O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3) CO)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H] (CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](CO )[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O 2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O; O=C1 C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O) (OC3OC(C(O)C(O)C3O)CO)O)O)C |
2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE |
| 22040 | DAV DB02068 |
4 | C5 H12 N O2 | InChI=1S/C5H11NO2/c6-4-2- 1-3-5(7)8/h1-4,6H2,(H,7,8 )/p+1; JJMDCOVWQOJGCB-UHFFFAOYSA-O |
C(CC[NH3+])CC(=O)O; [NH3+]CCCCC(O)=O; O= C(O)CCCC[NH3+] |
DELTA-AMINO VALERIC ACID |
| 22041 | DAW ZINC000066165959 |
1 | C21 H24 N6 O4 S2 | InChI=1S/C21H24N6O4S2/c22 -33(30,31)17-9-7-16(8-10- 17)21(29)25-20(15-5-2-1-3 -6-15)18-13-24-26-27(18)1 4-19(28)23-11-4-12-32/h1- 3,5-10,13,20,32H,4,11-12, 14H2,(H,23,28)(H,25,29)(H 2,22,30,31)/t20-/m0/s1; SQLGLXFRIDQRKD-FQEVSTJZSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccc cc2)c3cnnn3CC(=O)NCCCS; N[S](=O)(=O)c1cc c(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)N CCCS; c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC( =O)c3ccc(cc3)S(=O)(=O)N; O=C(NCCCS)Cn1nn cc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N ; c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC (=O)c3ccc(cc3)S(=O)(=O)N |
N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide |
| 22042 | DAX DB02390 |
0 | C18 H21 Br N4 O | InChI=1S/C18H19BrN4O/c1-2 3(2)10-9-21-18(24)13-7-3- 5-11-15(20)12-6-4-8-14(19 )17(12)22-16(11)13/h3-8H, 9-10H2,1-2H3,(H2,20,22)(H ,21,24)/p+2; NROQPXQSDDINMC-UHFFFAOYSA-P |
C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3 [nH+]c12; C[NH+](C)CCNC(=O)c1cccc2c1[nH+ ]c3c(c2N)cccc3Br; O=C(NCC[NH+](C)C)c1c3c (ccc1)c(c2cccc(Br)c2[nH+]3)N |
5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE |
| 22043 | DAY ZINC000005663749 |
1 | C30 H36 N2 O4 | InChI=1S/C30H36N2O4/c1-17 -10-21-23-11-18(2)30(36,2 6(35)16-33)29(23,4)14-25( 34)27(21)28(3)13-19-15-31 -32(24(19)12-22(17)28)20- 8-6-5-7-9-20/h5-10,12,15, 18,21,23,25,27,33-34,36H, 11,13-14,16H2,1-4H3/t18-, 21+,23+,25+,27-,28+,29+,3 0+/m1/s1; FKAINCOIINXAOK-UFVJYOHBSA-N |
O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2c cccc2)CC3(C6C(O)CC45C)C)C; CC1CC2C3C=C(C 4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O) CO)O)C)O)C)C; C[C@@H]1C[C@H]2[C@@H]3C=C( C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H] (C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C; C[CH]1 C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH ]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6 ; C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(nc c5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@] 1(O)C(=O)CO)c6ccccc6 |
1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone; Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alpha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TRIOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO |
| 22044 | DAZ | 2 | H4 N2 Zn | InChI=1S/2H2N.Zn/h2*1H2;/ q2*-1;+2; PQJFBJISJZGASZ-UHFFFAOYSA-N |
N[Zn]N; [Zn](N)N | diaminozinc |
| 22045 | DB0 CHEMBL1232111 DB12879 ZINC000033943510 |
0 | C19 H17 N O | InChI=1S/C19H17NO/c1-3-12 -20(2)14-16-13-15-8-4-6-1 0-18(15)21-19-11-7-5-9-17 (16)19/h1,4-11,13H,12,14H 2,2H3; QLMMOGWZCFQAPU-UHFFFAOYSA-N |
CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3; C[N@](C C#C)CC1=Cc2ccccc2Oc3c1cccc3; CN(CC#C)CC1 =Cc2ccccc2Oc3ccccc13; C#CCN(C)CC1=Cc3c(O c2c1cccc2)cccc3 |
N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE |
| 22046 | DB1 DB04476 |
5 | C7 H7 N O3 | InChI=1S/C7H7NO3/c8-7(11) 4-2-1-3-5(9)6(4)10/h1-3,9 -10H,(H2,8,11); QCIDBNKTKNBPKM-UHFFFAOYSA-N |
NC(=O)c1cccc(O)c1O; O=C(c1cccc(O)c1O)N; c1cc(c(c(c1)O)O)C(=O)N |
2,3-DIHYDROXYBENZAMIDE; TRENCAM-3,2-HOPO |
| 22047 | DB3 ZINC000098208788 |
4 | C44 H83 N O9 | InChI=1S/C44H83NO9/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-23-25-27-29-31-33-39( 48)45-36(35-53-44-43(52)4 2(51)41(50)38(34-46)54-44 )40(49)37(47)32-30-28-26- 24-22-16-14-12-10-8-6-4-2 /h11,13,17-18,36-38,40-44 ,46-47,49-52H,3-10,12,14- 16,19-35H2,1-2H3,(H,45,48 )/b13-11+,18-17-/t36-,37+ ,38+,40-,41-,42-,43+,44-/ m0/s1; WSXMIFGRYXQZQZ-HJCGRHBQSA-N |
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O) NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC; O=C(NC( COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCC CCCC)CCCCCCCCC\C=C/C/C=C/CCCCC; CCCCCCCC CCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(= O)CCCCCCCCCC=CCC=CCCCCC)O)O; CCCCCCCCCCC CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@ H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC CC/C=C\C/C=C/CCCCC)O)O; CCCCCCCCCCCCCC[C H](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O) [CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCC C |
(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide |
| 22048 | DB4 ZINC000263620490 |
1 | C17 H32 O16 P2 | InChI=1S/C17H32O16P2/c1-3 -5-10(18)29-7-9(31-11(19) 6-4-2)8-30-35(27,28)33-17 -14(22)12(20)16(13(21)15( 17)23)32-34(24,25)26/h9,1 2-17,20-23H,3-8H2,1-2H3,( H,27,28)(H2,24,25,26)/t9- ,12-,13+,14-,15-,16+,17+/ m1/s1; GZEWZLHSHLUSGP-HDIZFQRBSA-N |
O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C (OP(=O)(O)O)C(O)C1O)CCC; CCCC(=O)OC[CH]( CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P ](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCC; CCCC( =O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[ C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H] 1O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(=O)(O) OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O) (O)O)O)O)OC(=O)CCC; CCCC(=O)OCC(COP(=O)( O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O) CCC |
(2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
| 22049 | DB5 | 6 | C9 H13 N3 O3 | InChI=1S/C9H13N3O3/c13-9( 14)15-7-5-3-1-2-4-6-8(7)1 1-12-10-6/h7H,1-5H2,(H,13 ,14)(H,10,11,12)/t7-/m0/s 1; ZBJGIWFCJONVKZ-ZETCQYMHSA-N |
OC(=O)O[CH]1CCCCCc2[nH]nnc12; C1CCc2c(nn [nH]2)[C@H](CC1)OC(=O)O; OC(=O)O[C@H]1CC CCCc2[nH]nnc12; C1CCc2c(nn[nH]2)C(CC1)OC (=O)O |
[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate |
| 22050 | DB6 ZINC000098208790 |
6 | C44 H83 N O9 | InChI=1S/C44H83NO9/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-23-25-27-29-31-33-39( 48)45-36(35-53-44-43(52)4 2(51)41(50)38(34-46)54-44 )40(49)37(47)32-30-28-26- 24-22-16-14-12-10-8-6-4-2 /h11,13,17-18,36-38,40-44 ,46-47,49-52H,3-10,12,14- 16,19-35H2,1-2H3,(H,45,48 )/b13-11+,18-17+/t36-,37+ ,38+,40-,41+,42-,43+,44-/ m0/s1; WSXMIFGRYXQZQZ-IHVNXUITSA-N |
O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCC CCCCCCCCCCC)CCCCCCCCC/C=C/C/C=C/CCCCC; C CCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1[C@@H ]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C CCCCCCCC/C=C/C/C=C/CCCCC)O)O; CCCCCCCCCC CCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@ H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCC CCCCCC\C=C\C\C=C\CCCCC; CCCCCCCCCCCCCCC( C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCC CCCC=CCC=CCCCCC)O)O; CCCCCCCCCCCCCC[CH]( O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH ](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC |
(11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide |
| 22051 | DB7 CHEMBL272485 DB13716 ZINC000001693431 |
1 | C16 H22 O4 | InChI=1S/C16H22O4/c1-3-5- 11-19-15(17)13-9-7-8-10-1 4(13)16(18)20-12-6-4-2/h7 -10H,3-6,11-12H2,1-2H3; DOIRQSBPFJWKBE-UHFFFAOYSA-N |
CCCCOC(=O)c1ccccc1C(=O)OCCCC; O=C(OCCCC) c1ccccc1C(=O)OCCCC |
dibutyl benzene-1,2-dicarboxylate; Dibutyl phthalate |
| 22052 | DB8 CHEMBL288441 DB06616 ZINC000022448983 |
27 | C26 H29 Cl2 N5 O3 | InChI=1S/C26H29Cl2N5O3/c1 -32-6-8-33(9-7-32)5-4-10- 36-25-13-21-18(11-24(25)3 5-3)26(17(15-29)16-30-21) 31-22-14-23(34-2)20(28)12 -19(22)27/h11-14,16H,4-10 H2,1-3H3,(H,30,31); UBPYILGKFZZVDX-UHFFFAOYSA-N |
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC) cc23)C#N)c(Cl)cc1Cl; CN1CCN(CC1)CCCOc2cc 3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC ; Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OC CCN2CCN(CC2)C)c(OC)cc34 |
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile; Bosutinib |
| 22053 | DB9 CHEMBL1232113 ZINC000058631524 |
0 | C21 H18 N6 | InChI=1S/C21H18N6/c22-19( 23)13-6-4-12(5-7-13)14-2- 1-3-16(10-14)21-26-17-9-8 -15(20(24)25)11-18(17)27- 21/h1-11H,(H3,22,23)(H3,2 4,25)(H,26,27); LRMPNDUSMWYCMH-UHFFFAOYSA-N |
[N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n 3)C(=[N@H])N)c4; NC(=N)c1ccc(cc1)c2cccc( c2)c3[nH]c4cc(ccc4n3)C(N)=N; [H]N=C(c1cc c(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H ])N)N; [H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[n H]c4cc(ccc4n3)/C(=N\[H])/N)/N |
2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBOXIMIDAMIDE |
| 22054 | DBA DB07634 ZINC000000120508 |
0 | C10 H12 O3 | InChI=1S/C10H12O3/c1-7-4- 3-5-8(2)10(7)13-6-9(11)12 /h3-5H,6H2,1-2H3,(H,11,12 ); MLBCURLNKYKBEQ-UHFFFAOYSA-N |
Cc1cccc(c1OCC(=O)O)C; Cc1cccc(C)c1OCC(O) =O; O=C(O)COc1c(cccc1C)C |
(2,6-DIMETHYL-PHENOXY)-ACETIC ACID |
| 22055 | DBB CHEMBL553426 DB04454 ZINC000000901329 |
11 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-2-3(5 )4(6)7/h3H,2,5H2,1H3,(H,6 ,7)/t3-/m1/s1; QWCKQJZIFLGMSD-GSVOUGTGSA-N |
CCC(C(=O)O)N; CC[C@H](C(=O)O)N; CC[CH](N )C(O)=O; CC[C@@H](N)C(O)=O; O=C(O)C(N)CC |
D-ALPHA-AMINOBUTYRIC ACID |
| 22056 | DBC ZINC000058632676 |
6 | C5 H10 O3 S2 | InChI=1S/C5H10O3S2/c6-5-7 -3(1-9)4(2-10)8-5/h3-6,9- 10H,1-2H2/t3-,4-/m1/s1; URSOFHABYVLXDS-QWWZWVQMSA-N |
C(C1C(OC(O1)O)CS)S; O[C@@H]1O[C@H](CS)[C @@H](CS)O1; SCC1OC(O)OC1CS; C([C@@H]1[C@ H](OC(O1)O)CS)S; O[CH]1O[CH](CS)[CH](CS) O1 |
(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL |
| 22057 | DBD CHEMBL577144 DB02827 ZINC000001550590 |
1 | C18 H14 N2 O9 S2 | InChI=1S/C18H14N2O9S2/c21 -14(18(24)25)19-16-12(17( 22)23)9-5-6-28-10(13(9)30 -16)7-29-15-8-3-1-2-4-11( 8)31(26,27)20-15/h1-4,10H ,5-7H2,(H,19,21)(H,22,23) (H,24,25)/t10-/m0/s1; MDYIGSPVMWSFEZ-JTQLQIEISA-N |
c1ccc2c(c1)C(=NS2(=O)=O)OCC3c4c(c(c(s4)N C(=O)C(=O)O)C(=O)O)CCO3; OC(=O)C(=O)Nc1s c2[CH](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c 1C(O)=O; c1ccc2c(c1)C(=NS2(=O)=O)OC[C@H] 3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3; OC (=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4 ccccc34)OCCc2c1C(O)=O; O=C(O)C(=O)Nc1sc2 c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34 |
7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID |
| 22058 | DBE CHEMBL194859 DB07635 ZINC000000028449 |
4 | C13 H10 O3 | InChI=1S/C13H10O3/c14-11- 5-1-9(2-6-11)13(16)10-3-7 -12(15)8-4-10/h1-8,14-15H; RXNYJUSEXLAVNQ-UHFFFAOYSA-N |
c1cc(ccc1C(=O)c2ccc(cc2)O)O; Oc1ccc(cc1) C(=O)c2ccc(O)cc2; O=C(c1ccc(O)cc1)c2ccc( O)cc2 |
bis(4-hydroxyphenyl)methanone |
| 22059 | DBF DB03682 |
1 | C14 H8 O5 | InChI=1S/C14H8O5/c15-13(1 6)9-5-1-3-7-8-4-2-6-10(14 (17)18)12(8)19-11(7)9/h1- 6H,(H,15,16)(H,17,18); HBBGSNOHAGNQRQ-UHFFFAOYSA-N |
OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O; c1cc2 c3cccc(c3oc2c(c1)C(=O)O)C(=O)O; O=C(O)c3 c2oc1c(cccc1c2ccc3)C(=O)O |
DIBENZOFURAN-4,6-DICARBOXYLIC ACID |
| 22060 | DBG ZINC000058632930 |
2 | C23 H27 N8 O13 P3 | InChI=1S/C23H27N8O13P3/c2 4-13-8-12(17(32)11-4-2-1- 3-5-11)6-7-14(13)29-45(36 ,37)30-46(38,39)44-47(40, 41)42-9-15-18(33)19(34)22 (43-15)31-10-26-16-20(31) 27-23(25)28-21(16)35/h1-8 ,10,15,18-19,22,33-34H,9, 24H2,(H,40,41)(H3,25,27,2 8,35)(H4,29,30,36,37,38,3 9)/t15-,18-,19-,22-/m1/s1; MXYGEAAJPIMEHV-CIVUBGFFSA-N |
c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O )(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC 5=O)N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3O [CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)N c4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O; O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O )(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O) C(O)C5O; c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P @@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H] 3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O )N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[ C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(= O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@ H]3O |
3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER; DABP-GPPNHP |
| 22061 | DBH CHEMBL1432 DB01672 ZINC000000388166 |
37 | C7 H6 O4 | InChI=1S/C7H6O4/c8-5-3-1- 2-4(6(5)9)7(10)11/h1-3,8- 9H,(H,10,11); GLDQAMYCGOIJDV-UHFFFAOYSA-N |
c1cc(c(c(c1)O)O)C(=O)O; O=C(O)c1cccc(O)c 1O; OC(=O)c1cccc(O)c1O |
2,3-DIHYDROXY-BENZOIC ACID |
| 22062 | DBI ZINC000005930818 |
1 | C14 H19 N2 O7 P | InChI=1S/C14H19N2O7P/c1-7 -3-9-10(4-8(7)2)16(6-15-9 )14-12(18)13(11(5-17)22-1 4)23-24(19,20)21/h3-4,6,1 1-14,17-18H,5H2,1-2H3,(H2 ,19,20,21)/t11-,12-,13-,1 4+/m1/s1; JIABVZWSYKDHDJ-SYQHCUMBSA-N |
O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O )CO; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP (=O)(O)O)O; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C @@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O; Cc 1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O )=O)[C@H]3O)c2cc1C; Cc1cc2ncn([CH]3O[CH] (CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C |
PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER; DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE |
| 22063 | DBJ ZINC000004271832 |
11 | C9 H10 O3 | InChI=1S/C9H10O3/c10-6-7- 2-1-3-8-9(7)12-5-4-11-8/h 1-3,10H,4-6H2; WATIARBIFSKYKC-UHFFFAOYSA-N |
O1c2c(OCC1)cccc2CO; OCc1cccc2OCCOc12; c1 cc(c2c(c1)OCCO2)CO |
2,3-dihydro-1,4-benzodioxin-5-ylmethanol |
| 22064 | DBK ZINC000058632934 |
1 | C34 H52 O10 | InChI=1S/C34H52O10/c1-8-1 0-11-12-13-14-15-16-17-18 -27(36)42-26-20-32(6,44-2 3(5)35)24-19-25(41-30(37) 21(3)9-2)22(4)28(24)29-34 (26,40)33(7,39)31(38)43-2 9/h9,24-26,29,39-40H,8,10 -20H2,1-7H3/b21-9-/t24-,2 5+,26-,29-,32-,33+,34+/m0 /s1; PTOLDSROGFHZGU-VFCZBPRFSA-N |
CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O) [C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H ]3OC(=O)[C@@](C)(O)[C@@]13O)C; CCCCCCCCC CCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH]( OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[ C]13O)C; CCCCCCCCCCCC(=O)O[C@H]1C[C@]([C @H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3 )(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C; C CCCCCCCCCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C( =O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C; O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)CC1C(OC(= O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C) C |
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate |
| 22065 | DBM DB03952 ZINC000006521062 |
3 | C12 H16 N4 O4 | InChI=1S/C12H16N4O4/c1-5- 7-11(14-3-13-5)16(4-15-7) 12-9(19)8(18)10(20-12)6(2 )17/h3-4,6,8-10,12,17-19H ,1-2H3/t6-,8+,9-,10-,12-/ m1/s1; XJZDIUOABWMPLZ-FHQKJXBVSA-N |
C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c (C)ncnc23; C[C@@H](O)[C@H]1O[C@H]([C@H]( O)[C@@H]1O)n2cnc3c(C)ncnc23; Cc1c2c(ncn1 )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@ H](C)O)O)O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O )C(O)C)C; Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C (C)O)O)O |
9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE |
| 22066 | DBN ZINC000033913599 |
0 | C23 H20 N6 S | InChI=1S/C23H20N6S/c1-3-1 5(21-24-9-10-25-21)4-2-14 (1)19-7-8-20(30-19)23-28- 17-6-5-16(13-18(17)29-23) 22-26-11-12-27-22/h1-8,13 H,9-12H2,(H,24,25)(H,26,2 7)(H,28,29); KPAUDMFCLSTUBG-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=N CCN5)C6=NCCN6; n3c2c(cc(C1=NCCN1)cc2)nc3 c4sc(cc4)c6ccc(C5=NCCN5)cc6; C1CN=C(N1)c 2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=N CCN6 |
6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE; DB819 |
| 22067 | DBO ZINC000013979653 |
4 | C33 H32 N2 O3 | InChI=1S/C33H32N2O3/c1-23 -10-9-13-25(18-23)21-34-2 2-30(36)29(19-24-11-3-2-4 -12-24)35-33(37)28-20-26- 14-5-7-16-31(26)38-32-17- 8-6-15-27(28)32/h2-18,20, 29-30,34,36H,19,21-22H2,1 H3,(H,35,37)/t29-,30+/m0/ s1; BNWZCXDHHPBQOX-XZWHSSHBSA-N |
Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(= O)C3=Cc4ccccc4Oc5c3cccc5)O; Cc1cccc(CNC[ C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4cccc c4Oc5ccccc35)c1; Cc1cccc(CNC[CH](O)[CH]( Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c 1; O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4cc ccc4)C(O)CNCc5cccc(c5)C; Cc1cccc(c1)CNCC (C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc 5)O |
N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE |
| 22068 | DBP ZINC000002555318 |
1 | C7 H10 N2 | InChI=1S/C7H10N2/c8-5-6-2 -1-3-7(9)4-6/h1-4H,5,8-9H 2; ZDBWYUOUYNQZBM-UHFFFAOYSA-N |
c1cc(cc(c1)N)CN; NCc1cccc(N)c1; NCc1cc(N )ccc1 |
1,3-DIAMINOBENZYL PHENYLALANINE |
| 22069 | DBQ CHEMBL255465 DB04367 ZINC000017836932 |
5 | C11 H11 N5 O2 | InChI=1S/C11H11N5O2/c12-1 1-15-8(10(18)16-11)6-2-4- 14-9(17)7-5(6)1-3-13-7/h1 ,3,13H,2,4H2,(H,14,17)(H3 ,12,15,16,18)/b8-6-; JYRJOQGKGMHTOO-VURMDHGXSA-N |
c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2= O; NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc 23; NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc2 3; O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3; c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O |
DEBROMOHYMENIALDISINE |
| 22070 | DBR DB04032 |
1 | C27 H37 N3 O3 S | InChI=1S/C27H37N3O3S/c1-3 0(2)24-9-5-8-23-22(24)7-6 -10-25(23)34(32,33)29-12- 4-3-11-28-26(31)27-16-19- 13-20(17-27)15-21(14-19)1 8-27/h5-10,19-21,29H,3-4, 11-18H2,1-2H3,(H,28,31)/t 19-,20+,21-,27-; RCSLIFYNVZXHOC-PHWDIDRRSA-N |
O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O )C35CC4CC(CC(C3)C4)C5; CN(C)c1cccc2c1ccc c2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C 3)C4; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCN C(=O)C34CC5CC(C3)CC(C5)C4 |
ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE |
| 22071 | DBS DB02710 |
20 | C10 H11 N O6 | InChI=1S/C10H11NO6/c12-4- 6(10(16)17)11-9(15)5-2-1- 3-7(13)8(5)14/h1-3,6,12-1 4H,4H2,(H,11,15)(H,16,17) /t6-/m0/s1; VDTYHTVHFIIEIL-LURJTMIESA-N |
c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O; c1cc( c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O; OC[CH ](NC(=O)c1cccc(O)c1O)C(O)=O; O=C(O)C(NC( =O)c1cccc(O)c1O)CO; OC[C@H](NC(=O)c1cccc (O)c1O)C(O)=O |
2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID; 2,3,-DIHYDROXYBENZOYLSERINE |
| 22072 | DBT ZINC000053683118 |
1 | C14 H17 N O3 S | InChI=1S/C14H17NO3S/c1-2- 3-4-5-6-7-9-11(16)10-14(1 9-8-15-10)13(18)12(9)17/h 8,17H,2-7H2,1H3; CAPIRLKYURUNFL-UHFFFAOYSA-N |
CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O; O=C2c1 scnc1C(=O)C(=C2O)CCCCCCC; CCCCCCCC1=C(O) C(=O)c2scnc2C1=O |
5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE |
| 22073 | DBU DB03720 |
0 | C4 H7 N O2 | InChI=1S/C4H7NO2/c1-2-3(5 )4(6)7/h2H,5H2,1H3,(H,6,7 )/b3-2-; PAWSVPVNIXFKOS-IHWYPQMZSA-N |
O=C(O)C(=C/C)/N; C\C=C(\C(=O)O)/N; CC=C( N)C(O)=O; C\C=C(/N)C(O)=O; CC=C(C(=O)O)N |
(2Z)-2-AMINOBUT-2-ENOIC ACID; Z-DEHYDROBUTYRINE |
| 22074 | DBV ZINC000056871439 |
92 | C33 H36 N4 O6 | InChI=1S/C33H36N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h7-8,14-15,26,35H,1-2, 9-13H2,3-6H3,(H,36,43)(H, 37,42)(H,38,39)(H,40,41)/ b27-14-,28-15-/t26-/m1/s1; ZQHDSLZHMAUUQK-ZTYGKHTCSA-N |
Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C)C=C)\ C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C= C)C)C)CCC(=O)O)CCC(=O)O; Cc1c(c([nH]c1C= C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C (=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O; C C1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C 4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C) CCC(O)=O; CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C (=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c 3CCC(O)=O)C(=C2C)CCC(O)=O |
15,16-DIHYDROBILIVERDIN |
| 22075 | DBW ZINC000058632442 |
1 | C18 H15 N O4 | InChI=1S/C18H15NO4/c20-15 -2-1-10-5-14-12-7-17-16(2 2-9-23-17)6-11(12)3-4-19( 14)8-13(10)18(15)21/h1-5, 20-21H,6-9H2; LCTIMSLMTIKISI-UHFFFAOYSA-N |
c1cc(c(c2c1C=C3C4=C(CC5=C(C4)OCO5)C=CN3C 2)O)O; Oc1ccc2C=C3N(Cc2c1O)C=CC4=C3CC5=C (C4)OCO5 |
4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol |
| 22076 | DBX CHEMBL1232131 DB13529 ZINC000001663856 |
4 | C6 H6 O5 S | InChI=1S/C6H6O5S/c7-4-1-2 -5(8)6(3-4)12(9,10)11/h1- 3,7-8H,(H,9,10,11); IKQCSJBQLWJEPU-UHFFFAOYSA-N |
O=S(=O)(O)c1cc(O)ccc1O; c1cc(c(cc1O)S(=O )(=O)O)O; Oc1ccc(O)c(c1)[S](O)(=O)=O |
2,5-dihydroxybenzenesulfonic acid |
| 22077 | DBY CHEMBL1232132 DB07637 ZINC000000057299 |
1 | C9 H9 Br2 N O3 | InChI=1S/C9H9Br2NO3/c10-5 -1-4(2-6(11)8(5)13)3-7(12 )9(14)15/h1-2,7,13H,3,12H 2,(H,14,15)/t7-/m0/s1; COESHZUDRKCEPA-ZETCQYMHSA-N |
Brc1cc(cc(Br)c1O)CC(C(=O)O)N; c1c(cc(c(c 1Br)O)Br)C[C@@H](C(=O)O)N; N[C@@H](Cc1cc (Br)c(O)c(Br)c1)C(O)=O; c1c(cc(c(c1Br)O) Br)CC(C(=O)O)N; N[CH](Cc1cc(Br)c(O)c(Br) c1)C(O)=O |
3,5 DIBROMOTYROSINE |
| 22078 | DBZ DB03992 |
0 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c11-8 (10(14)15)6-12-9(13)7-4-2 -1-3-5-7/h1-5,8H,6,11H2,( H,12,13)(H,14,15)/t8-/m0/ s1; BMHTVISVLHMFTC-QMMMGPOBSA-N |
O=C(NCC(C(=O)O)N)c1ccccc1; N[CH](CNC(=O) c1ccccc1)C(O)=O; c1ccc(cc1)C(=O)NCC(C(=O )O)N; c1ccc(cc1)C(=O)NC[C@@H](C(=O)O)N; N[C@@H](CNC(=O)c1ccccc1)C(O)=O |
3-(BENZOYLAMINO)-L-ALANINE |
| 22079 | DC CHEMBL374699 DB03798 ZINC000003861759 |
87 | C9 H14 N3 O7 P | InChI=1S/C9H14N3O7P/c10-7 -1-2-12(9(14)11-7)8-3-5(1 3)6(19-8)4-18-20(15,16)17 /h1-2,5-6,8,13H,3-4H2,(H2 ,10,11,14)(H2,15,16,17)/t 5-,6+,8+/m0/s1; NCMVOABPESMRCP-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N 2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N) C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([ C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O) O |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
| 22080 | DC0 ZINC000098208792 |
0 | C15 H24 N2 O2 | InChI=1S/C15H24N2O2/c1-11 (2)8-13(16)10-17-14(15(18 )19)9-12-6-4-3-5-7-12/h3- 7,11,13-14,17H,8-10,16H2, 1-2H3,(H,18,19)/t13-,14-/ m0/s1; ZTDJCNPVROYUSY-KBPBESRZSA-N |
CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O; CC (C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N; CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N; CC(C)C[C @H](N)CN[C@@H](Cc1ccccc1)C(O)=O; O=C(O)C (NCC(N)CC(C)C)Cc1ccccc1 |
N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine |
| 22081 | DC1 ZINC000100008249 |
6 | C8 H12 O2 | InChI=1S/C8H12O2/c1-8(2)4 -6(9)3-7(10)5-8/h3-5H2,1- 2H3; BADXJIPKFRBFOT-UHFFFAOYSA-N |
CC1(CC(=O)CC(=O)C1)C; O=C1CC(=O)CC(C)(C) C1; CC1(C)CC(=O)CC(=O)C1 |
5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE; 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE; DIMEDONE |
| 22082 | DC2 ZINC000058631730 |
1 | C7 H11 Cl2 N O3 S | InChI=1S/C7H11Cl2NO3S/c1- 4(11)10-5(7(12)13)3-14-6( 9)2-8/h5-6H,2-3H2,1H3,(H, 10,11)(H,12,13)/t5-,6+/m0 /s1; IORNBBWVBAMRIG-NTSWFWBYSA-N |
CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O; CC( =O)N[CH](CS[CH](Cl)CCl)C(O)=O; CC(=O)NC( CSC(CCl)Cl)C(=O)O; CC(=O)N[C@@H](CS[C@@H ](Cl)CCl)C(O)=O; O=C(NC(C(=O)O)CSC(Cl)CC l)C |
N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine |
| 22083 | DC3 ZINC000095921154 |
2 | C19 H19 F3 N4 | InChI=1S/C19H19F3N4/c1-12 -3-2-4-13(7-12)19-11-26(2 5-24-19)6-5-15(23)8-14-9- 17(21)18(22)10-16(14)20/h 2-4,7,9-11,15H,5-6,8,23H2 ,1H3/t15-/m0/s1; BNUZDHPPDRXKCH-HNNXBMFYSA-N |
Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3 F)F)F)N; Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc( F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn(CC[C@H]( N)Cc3cc(F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn( nn2)CCC(Cc3cc(c(cc3F)F)F)N; Fc1cc(c(F)cc 1F)CC(N)CCn2nnc(c2)c3cccc(c3)C |
(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine |
| 22084 | DC4 CHEMBL344922 ZINC000004798194 |
2 | C12 H7 Cl O | InChI=1S/C12H7ClO/c13-8-5 -6-12-10(7-8)9-3-1-2-4-11 (9)14-12/h1-7H; PRKTYWJFCODJOA-UHFFFAOYSA-N |
Clc2cc1c3ccccc3oc1cc2; c1ccc2c(c1)c3cc(c cc3o2)Cl; Clc1ccc2oc3ccccc3c2c1 |
2-CHLORODIBENZOFURAN |
| 22085 | DC5 CHEMBL1232135 ZINC000002010357 |
3 | C12 H8 Cl2 | InChI=1S/C12H8Cl2/c13-10- 7-4-8-11(14)12(10)9-5-2-1 -3-6-9/h1-8H; IYZWUWBAFUBNCH-UHFFFAOYSA-N |
Clc1cccc(Cl)c1c2ccccc2; c1ccc(cc1)c2c(cc cc2Cl)Cl; Clc2cccc(Cl)c2c1ccccc1 |
2,6-DICHLOROBIPHENYL |
| 22086 | DC6 | 1 | C14 H22 O5 | InChI=1S/C14H22O5/c1-13(2 ,3)19-11(16)9-8-14(4,12(1 7)18-5)7-6-10(9)15/h9H,6- 8H2,1-5H3/t9-,14+/m0/s1; KLZBEQAKBDGOQP-LKFCYVNXSA-N |
CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC; C[C@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C( =O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O )OC(C)(C)C; COC(=O)[C@]1(C)CCC(=O)[C@H]( C1)C(=O)OC(C)(C)C |
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
| 22087 | DC7 ZINC000225476656 |
1 | C16 H22 N4 O S | InChI=1S/C16H22N4OS/c1-20 (10-13-3-2-6-18-9-13)11-1 5-19-14(12-22-15)16(21)4- 7-17-8-5-16/h2-3,6,9,12,1 7,21H,4-5,7-8,10-11H2,1H3; QKMHFIHZICPGSU-UHFFFAOYSA-N |
CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O; c1cc (cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C; CN(Cc1 cccnc1)Cc2scc(n2)C3(O)CCNCC3 |
4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol |
| 22088 | DC8 CHEMBL236718 DB07638 ZINC000014972438 |
4 | C18 H16 F2 O3 | InChI=1S/C18H16F2O3/c19-1 8(20)8-14-13-7-12(22)5-6- 16(13)23-17(15(14)9-18)10 -1-3-11(21)4-2-10/h1-7,14 -15,17,21-22H,8-9H2/t14-, 15-,17-/m0/s1; QJSMFUTULGSHNQ-ZOBUZTSGSA-N |
Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F )C[CH]24; Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3 [C@@H]4CC(F)(F)C[C@H]24; c1cc(ccc1[C@H]2 [C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O; FC 4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4; c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O |
(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL |
| 22089 | DCA DB01829 ZINC000085433024 |
13 | C21 H36 N7 O16 P3 | InChI=1S/C21H36N7O16P3/c1 -4-23-12(29)5-6-24-19(32) 16(31)21(2,3)8-41-47(38,3 9)44-46(36,37)40-7-11-15( 43-45(33,34)35)14(30)20(4 2-11)28-10-27-13-17(22)25 -9-26-18(13)28/h9-11,14-1 6,20,30-31H,4-8H2,1-3H3,( H,23,29)(H,24,32)(H,36,37 )(H,38,39)(H2,22,25,26)(H 2,33,34,35)/t11-,14-,15-, 16+,20-/m1/s1; ILWZMFJBPIYQKW-IBOSZNHHSA-N |
CCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(= O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[ P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(NCC)CCN C(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3O C(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CCN C(=O)CCNC(=O)[C@@H](C(C)(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)O; CCNC (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O) O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCNC(=O )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC 1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
DESULFO-COENZYME A |
| 22090 | DCB DB04086 ZINC000024985847 |
2 | C18 H23 F N2 O14 | InChI=1S/C18H23FN2O14/c19 -11-13(25)16(35-18-15(27) 14(26)12(24)9(4-22)33-18) 10(5-23)34-17(11)32-8-2-1 -6(20(28)29)3-7(8)21(30)3 1/h1-3,9-18,22-27H,4-5H2/ t9-,10-,11-,12-,13-,14+,1 5-,16-,17-,18+/m1/s1; WFVCNOHOODVBQK-IUBYCILNSA-N |
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O) O)F; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@ H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O -])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@ H]1O; c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O- ])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O) O)O)F; [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C (O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O) c3; OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH ](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([ O-])=O)[CH](O)[CH](O)[CH]1O |
2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE; 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE |
| 22091 | DCC DB03264 ZINC000096014531 |
31 | C33 H58 N7 O17 P3 S | InChI=1S/C33H58N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -24(42)61-17-16-35-23(41) 14-15-36-31(45)28(44)33(2 ,3)19-54-60(51,52)57-59(4 9,50)53-18-22-27(56-58(46 ,47)48)26(43)32(55-22)40- 21-39-25-29(34)37-20-38-3 0(25)40/h20-22,26-28,32,4 3-44H,4-19H2,1-3H3,(H,35, 41)(H,36,45)(H,49,50)(H,5 1,52)(H2,34,37,38)(H2,46, 47,48)/t22-,26-,27-,28+,3 2-/m1/s1; YMCXGHLSVALICC-GMHMEAMDSA-N |
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O )C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2 cnc3c(N)ncnc23; CCCCCCCCCCCC(=O)SCCNC(=O )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC 1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H] (C(C)(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)O; O=C(SCCNC(=O)CCNC(=O)C(O) C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCC; CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O) C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C H]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)nc nc23 |
DODECYL-COA |
| 22092 | DCD CHEMBL961 DB02520 ZINC000003633221 |
8 | C5 H11 N S2 | InChI=1S/C5H11NS2/c1-3-6( 4-2)5(7)8/h3-4H2,1-2H3,(H ,7,8); LMBWSYZSUOEYSN-UHFFFAOYSA-N |
S=C(S)N(CC)CC; CCN(CC)C(S)=S; CCN(CC)C(= S)S |
DIETHYLCARBAMODITHIOIC ACID |
| 22093 | DCE CHEMBL16370 DB03733 ZINC000008220695 |
8 | C2 H4 Cl2 | InChI=1S/C2H4Cl2/c3-1-2-4 /h1-2H2; WSLDOOZREJYCGB-UHFFFAOYSA-N |
ClCCCl; C(CCl)Cl | 1,2-DICHLOROETHANE; ETHYLENE DICHLORIDE |
| 22094 | DCF CHEMBL1580 DB00552 ZINC000003806262 |
14 | C11 H16 N4 O4 | InChI=1S/C11H16N4O4/c16-3 -8-6(17)1-9(19-8)15-5-14- 10-7(18)2-12-4-13-11(10)1 5/h4-9,16-18H,1-3H2,(H,12 ,13)/t6-,7+,8+,9+/m0/s1; FPVKHBSQESCIEP-JQCXWYLXSA-N |
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)C NC=Nc23; c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2 O; n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO; c 1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CN C[C@H]2O; OC[CH]1O[CH](C[CH]1O)n2cnc3[CH ](O)CNC=Nc23 |
2'-DEOXYCOFORMYCIN |
| 22095 | DCG CHEMBL477487 DB04457 |
0 | C10 H14 N5 O7 P | InChI=1/C10H14N5O7P/c11-1 0-13-8-7(9(17)14-10)12-3- 15(8)6-1-4(16)5(22-6)2-21 -23(18,19)20/h3-6,16H,1-2 H2,(H2,18,19,20)(H3,11,13 ,14,17)/t4-,5+,6+/m0/s1/f /h14,18-19H,11H2; LTFMZDNNPPEQNG-ZFTCRPPQDE |
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O) (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H]( O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2 C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O) O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O 3)COP(=O)(O)O)O)N=C(NC2=O)N |
2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE |
| 22096 | DCH | 1 | C26 H31 N3 O3 | InChI=1S/C26H31N3O3/c1-2- 31-26(30)24(19-7-9-22(10- 8-19)32-23-11-12-29-16-23 )14-17-3-4-18-5-6-20(25(2 7)28)15-21(18)13-17/h3-10 ,13,15,23-25,29H,2,11-12, 14,16,27-28H2,1H3; LOYXUXZQQVEADT-UHFFFAOYSA-N |
CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(c c3)OC4CCNC4; CCOC(=O)[C@@H](Cc1ccc2ccc(c c2c1)C(N)N)c3ccc(OC4CCNC4)cc3; CCOC(=O)[ C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O [C@H]4CCNC4; O=C(OCC)C(c2ccc(OC1CCNC1)cc 2)Cc4cc3cc(ccc3cc4)C(N)N; CCOC(=O)[CH](C c1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3 |
3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER |
| 22097 | DCI ZINC000002041177 |
0 | C5 H13 N | InChI=1S/C5H13N/c1-3-5(2) 4-6/h5H,3-4,6H2,1-2H3/t5- /m0/s1; VJROPLWGFCORRM-YFKPBYRVSA-N |
CCC(C)CN; CC[C@H](C)CN; CC[CH](C)CN; NCC (C)CC |
2-METHYL-BUTYLAMINE; LEUCINOL |
| 22098 | DCJ ZINC000095920600 |
1 | C14 H18 N5 O5 | InChI=1S/C14H17N5O5/c1-19 (2,3-4-20)8-9-7-18(17-16- 9)10-5-11(13(21)22)15-12( 6-10)14(23)24/h5-7,20H,3- 4,8H2,1-2H3,(H-,21,22,23, 24)/p+1; AQWWXXIJXFAABJ-UHFFFAOYSA-O |
C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O )C(O)=O; O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+] (CCO)(C)C)C(=O)O; C[N+](C)(CCO)Cc1cn(nn1 )c2cc(nc(c2)C(=O)O)C(=O)O |
N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM; HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE |
| 22099 | DCK ZINC000000154729 |
2 | C7 H16 N O3 | InChI=1S/C7H15NO3/c1-8(2, 3)5-6(9)4-7(10)11/h6,9H,4 -5H2,1-3H3/p+1/t6-/m0/s1; PHIQHXFUZVPYII-LURJTMIESA-O |
C[N+](C)(C)C[C@H](CC(=O)O)O; C[N+](C)(C) C[CH](O)CC(O)=O; C[N+](C)(C)C[C@@H](O)CC (O)=O; C[N+](C)(C)CC(CC(=O)O)O; O=C(O)CC (O)C[N+](C)(C)C |
(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium; D-carnitine |
| 22100 | DCL CHEMBL1232141 ZINC000000391149 |
5 | C6 H15 N O | InChI=1S/C6H15NO/c1-5(2)3 -6(7)4-8/h5-6,8H,3-4,7H2, 1-2H3/t6-/m0/s1; VPSSPAXIFBTOHY-LURJTMIESA-N |
CC(C)C[CH](N)CO; CC(C)C[C@H](N)CO; CC(C) C[C@@H](CO)N; CC(C)CC(CO)N; OCC(N)CC(C)C |
2-AMINO-4-METHYL-PENTAN-1-OL; LEUCINOL |
| 22101 | DCM CHEMBL374699 DB03798 ZINC000003861759 |
61 | C9 H14 N3 O7 P | InChI=1S/C9H14N3O7P/c10-7 -1-2-12(9(14)11-7)8-3-5(1 3)6(19-8)4-18-20(15,16)17 /h1-2,5-6,8,13H,3-4H2,(H2 ,10,11,14)(H2,15,16,17)/t 5-,6+,8+/m0/s1; NCMVOABPESMRCP-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N 2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N) C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([ C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O) O |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
| 22102 | DCN CHEMBL1232142 DB04393 ZINC000002027016 |
4 | C12 H8 Cl2 O2 | InChI=1S/C12H8Cl2O2/c13-8 -1-4-10(5-2-8)16-12-6-3-9 (14)7-11(12)15/h1-7,15H; BYNQFCJOHGOKSS-UHFFFAOYSA-N |
Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2; Oc1cc(Cl)c cc1Oc2ccc(Cl)cc2; c1cc(ccc1Oc2ccc(cc2O)C l)Cl |
DICLOSAN |
| 22103 | DCO DB04317 ZINC000001625170 |
1 | C4 H5 Cl2 O5 P | InChI=1S/C4H5Cl2O5P/c5-3( 6)2(4(7)8)1-12(9,10)11/h1 H2,(H,7,8)(H2,9,10,11); IBGSKYLUHGAGLB-UHFFFAOYSA-N |
O=C(O)\C(=C(/Cl)Cl)CP(=O)(O)O; OC(=O)C(C [P](O)(O)=O)=C(Cl)Cl; C(C(=C(Cl)Cl)C(=O) O)P(=O)(O)O |
3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID |
| 22104 | DCP CHEMBL560403 DB03258 ZINC000008215945 |
313 | C9 H16 N3 O13 P3 | InChI=1S/C9H16N3O13P3/c10 -7-1-2-12(9(14)11-7)8-3-5 (13)6(23-8)4-22-27(18,19) 25-28(20,21)24-26(15,16)1 7/h1-2,5-6,8,13H,3-4H2,(H ,18,19)(H,20,21)(H2,10,11 ,14)(H2,15,16,17)/t5-,6+, 8+/m0/s1; RGWHQCVHVJXOKC-SHYZEUOFSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O )N=C(N)C=C1)CC2O; C1C(C(OC1N2C=CC(=NC2=O )N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1= NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@ ](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2; C1[ C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@ @](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; NC1= NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)( =O)O[P](O)(=O)O[P](O)(O)=O)O2 |
2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE |
| 22105 | DCQ CHEMBL217894 DB07640 ZINC000002575028 |
61 | C19 H30 O4 | InChI=1S/C19H30O4/c1-5-6- 7-8-9-10-11-12-13-15-14(2 )16(20)18(22-3)19(23-4)17 (15)21/h5-13H2,1-4H3; VMEGFMNVSYVVOM-UHFFFAOYSA-N |
O=C1C(=C(C(=O)C(OC)=C1OC)C)CCCCCCCCCC; C CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C; CC CCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC |
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione; decylubiquinone |
| 22106 | DCR CHEMBL1173381 ZINC000006920376 |
16 | C20 H40 O2 | InChI=1S/C20H40O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20(21)22 /h2-19H2,1H3,(H,21,22); VKOBVWXKNCXXDE-UHFFFAOYSA-N |
O=C(O)CCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCCCCCC(=O)O; CCCCCCCCCCCCCCCCCCCC(O)=O |
icosanoic acid |
| 22107 | DCS DB02038 ZINC000002043174 |
55 | C11 H16 N3 O7 P | InChI=1S/C11H16N3O7P/c1-6 -10(15)8(3-13-9-5-20-14-1 1(9)16)7(2-12-6)4-21-22(1 7,18)19/h2,9,13,15H,3-5H2 ,1H3,(H,14,16)(H2,17,18,1 9)/t9-/m1/s1; NNRZSZJOQKAGTO-SECBINFHSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2= O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2= O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CON C2=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2 CONC2=O)c1O; O=C2NOCC2NCc1c(cnc(c1O)C)CO P(=O)(O)O |
D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE; D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE |
| 22108 | DCT CHEMBL1201384 ZINC000013516800 |
70 | C9 H16 N3 O12 P3 | InChI=1S/C9H16N3O12P3/c10 -7-3-4-12(9(13)11-7)8-2-1 -6(22-8)5-21-26(17,18)24- 27(19,20)23-25(14,15)16/h 3-4,6,8H,1-2,5H2,(H,17,18 )(H,19,20)(H2,10,11,13)(H 2,14,15,16)/t6-,8+/m0/s1; ARLKCWCREKRROD-POYBYMJQSA-N |
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2 C=CC(=NC2=O)N; C1C[C@@H](O[C@@H]1CO[P@]( =O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2 =O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P] (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=N C(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O )O[P@@](O)(=O)O[P](O)(O)=O)O2 |
2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE |
| 22109 | DCU ZINC000015607914 |
2 | C32 H44 N4 | InChI=1S/C32H43N4/c1-36(2 ,3)22-14-9-7-5-4-6-8-13-2 1-35-31-24-27(34)18-20-29 (31)28-19-17-26(33)23-30( 28)32(35)25-15-11-10-12-1 6-25/h10-12,15-20,23-24,3 4H,4-9,13-14,21-22,33H2,1 -3H3/q+1/p+1; VMVDKYYLBXQMAD-UHFFFAOYSA-O |
C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3c cc(N)cc3c1c4ccccc4; C[N+](C)(C)CCCCCCCCC C[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N; c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)C CCCCCCCCC[N+](C)(C)C)N |
3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM; DECIDIUM |
| 22110 | DCV CHEMBL1651836 ZINC000028572274 |
2 | C11 H14 Cl2 N O5 P | InChI=1S/C11H14Cl2NO5P/c1 -7(15)14(16)5-4-11(20(17, 18)19)8-2-3-9(12)10(13)6- 8/h2-3,6,11,16H,4-5H2,1H3 ,(H2,17,18,19)/t11-/m1/s1; ABGCTQYLJZGMBM-LLVKDONJSA-N |
CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O ; CC(=O)N(CC[C@H](c1ccc(c(c1)Cl)Cl)P(=O) (O)O)O; Clc1ccc(cc1Cl)C(CCN(O)C(=O)C)P(= O)(O)O; CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c 1)[P](O)(O)=O; CC(=O)N(O)CC[C@H](c1ccc(C l)c(Cl)c1)[P](O)(O)=O |
[(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid |
| 22111 | DCW CHEMBL1458 ZINC000000157375 |
35 | C13 H24 N2 O | InChI=1S/C13H24N2O/c16-13 (14-11-7-3-1-4-8-11)15-12 -9-5-2-6-10-12/h11-12H,1- 10H2,(H2,14,15,16); ADFXKUOMJKEIND-UHFFFAOYSA-N |
C1CCC(CC1)NC(=O)NC2CCCCC2; O=C(NC1CCCCC1 )NC2CCCCC2 |
DICYCLOHEXYLUREA |
| 22112 | DCX DB07641 ZINC000003130911 |
3 | C12 H27 O P | InChI=1S/C12H27OP/c1-4-5- 6-7-8-9-10-11-12-14(2,3)1 3/h4-12H2,1-3H3; GSVLCKASFMVUSW-UHFFFAOYSA-N |
CCCCCCCCCCP(=O)(C)C; O=P(CCCCCCCCCC)(C)C ; CCCCCCCCCC[P](C)(C)=O |
DECYL(DIMETHYL)PHOSPHINE OXIDE; DIMETHYLDECYLPHOSPHINE OXIDE |
| 22113 | DCY CHEMBL171281 DB03201 ZINC000000895347 |
3 | C3 H7 N O2 S | InChI=1S/C3H7NO2S/c4-2(1- 7)3(5)6/h2,7H,1,4H2,(H,5, 6)/t2-/m1/s1; XUJNEKJLAYXESH-UWTATZPHSA-N |
N[CH](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O) O)N)S; C([C@H](C(=O)O)N)S; N[C@H](CS)C(O )=O |
D-CYSTEINE |
| 22114 | DCZ CHEMBL66115 DB02594 ZINC000018286013 |
32 | C9 H13 N3 O4 | InChI=1S/C9H13N3O4/c10-7- 1-2-12(9(15)11-7)8-3-5(14 )6(4-13)16-8/h1-2,5-6,8,1 3-14H,3-4H2,(H2,10,11,15) /t5-,6+,8+/m0/s1; CKTSBUTUHBMZGZ-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2 ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H] (CO)O2; C1C(C(OC1N2C=CC(=NC2=O)N)CO)O; C 1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO) O; O=C1N=C(N)C=CN1C2OC(C(O)C2)CO |
2'-DEOXYCYTIDINE |
| 22115 | DD0 | 1 | C14 H18 F2 N4 O3 | InChI=1S/C14H18F2N4O3/c1- 23-11-9-7(18-13(17)19-11) 6-20(12(9)22)10-8(21)4-2- 3-5-14(10,15)16/h8,10,21H ,2-6H2,1H3,(H2,17,18,19)/ t8-,10-/m0/s1; VWSRMVWRUFUXMB-WPRPVWTQSA-N |
COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C( =O)c12; COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C @H](CCCCC3(F)F)O; COc1c2c(nc(n1)N)CN(C2= O)C3C(CCCCC3(F)F)O; COc1nc(N)nc2CN([C@H] 3[C@@H](O)CCCCC3(F)F)C(=O)c12 |
2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| 22116 | DD1 CHEMBL251429 DB07642 ZINC000028971675 |
1 | C21 H24 F N5 O | InChI=1S/C21H24FN5O/c22-1 6-5-2-1-4-15(16)12-27-10- 8-14(9-11-27)13-28-18-7-3 -6-17-19(18)20(23)26-21(2 4)25-17/h1-7,14H,8-13H2,( H4,23,24,25,26); GYKIQIOWVKCVBP-UHFFFAOYSA-N |
Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4 )N)N; c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c (nc(n4)N)N)F; Nc1nc(N)c2c(OCC3CCN(CC3)Cc 4ccccc4F)cccc2n1 |
5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine |
| 22117 | DD2 CHEMBL1232147 DB07643 ZINC000053683120 |
1 | C21 H23 Cl2 N5 O | InChI=1S/C21H23Cl2N5O/c22 -15-4-1-3-14(19(15)23)11- 28-9-7-13(8-10-28)12-29-1 7-6-2-5-16-18(17)20(24)27 -21(25)26-16/h1-6,13H,7-1 2H2,(H4,24,25,26,27); XVLUVRFYGVJKGJ-UHFFFAOYSA-N |
Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc 3ccc4)N)N; Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cc cc(Cl)c4Cl)cccc2n1; c1cc(c(c(c1)Cl)Cl)CN 2CCC(CC2)COc3cccc4c3c(nc(n4)N)N |
5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine |
| 22118 | DD3 CHEMBL253976 DB07644 ZINC000028971518 |
2 | C16 H15 Cl N4 O | InChI=1S/C16H15ClN4O/c1-9 (10-4-2-5-11(17)8-10)22-1 3-7-3-6-12-14(13)15(18)21 -16(19)20-12/h2-9H,1H3,(H 4,18,19,20,21)/t9-/m0/s1; IDHINEMSCUFEIP-VIFPVBQESA-N |
C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N )N; C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(C l)c3; C[C@H](Oc1cccc2nc(N)nc(N)c12)c3ccc c(Cl)c3; Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N) ccc3)C; CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n 3)N)N |
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine |
| 22119 | DD4 | 1 | C13 H14 F N3 O2 | InChI=1S/C13H14FN3O2/c1-7 -2-3-8(4-10(7)14)12-16-13 (19-17-12)11-5-9(18)6-15- 11/h2-4,9,11,15,18H,5-6H2 ,1H3/t9-,11-/m1/s1; UGTHZDBHYCLBLY-MWLCHTKSSA-N |
Cc1ccc(cc1F)c2nc(on2)[C@H]3C[C@H](CN3)O; Cc1ccc(cc1F)c2noc(n2)[CH]3C[CH](O)CN3; c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O; Cc1 ccc(cc1F)c2nc(on2)C3CC(CN3)O; Cc1ccc(cc1 F)c2noc(n2)[C@H]3C[C@@H](O)CN3 |
(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 22120 | DD5 CHEMBL5286787 |
1 | C22 H29 F2 N3 O4 | InChI=1S/C22H29F2N3O4/c23 -22(24)31-20-6-5-16(13-21 (20)30-18-3-1-2-4-18)19-7 -8-27(25-19)15-17(28)14-2 6-9-11-29-12-10-26/h5-8,1 3,17-18,22,28H,1-4,9-12,1 4-15H2/t17-/m1/s1; FRVKKFLTBQINJK-QGZVFWFLSA-N |
O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c (OC4CCCC4)c3; c1cc(c(cc1c2ccn(n2)C[C@@H] (CN3CCOCC3)O)OC4CCCC4)OC(F)F; O[C@H](CN1 CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4 )c3; c1cc(c(cc1c2ccn(n2)CC(CN3CCOCC3)O)O C4CCCC4)OC(F)F |
(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol |
| 22121 | DD6 | 663 | C40 H54 O3 | InChI=1S/C40H54O3/c1-29(1 7-13-19-31(3)21-22-36-33( 5)25-34(41)26-37(36,6)7)1 5-11-12-16-30(2)18-14-20- 32(4)23-24-40-38(8,9)27-3 5(42)28-39(40,10)43-40/h1 1-20,23-24,34-35,41-42H,2 5-28H2,1-10H3/b12-11+,17- 13+,18-14+,24-23-,29-15+, 30-16+,31-19+,32-20+/t34- ,35+,39-,40+/m1/s1; OGHZCSINIMWCSB-WMTIXGNLSA-N |
CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C) O)C)=[C@H]C=[C@H]\C=C(/C)\C=C\C=C(/C)\C= C/C32OC2(CC(CC3(C)C)O)C; CC1=C(C(CC(C1)O )(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C= CC23C(CC(CC2(O3)C)O)(C)C)C)C; CC1=C(C#CC (\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\ C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C( C)(C)C[C@H](O)C1; CC1=C(C(C[C@@H](C1)O)( C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C= C(\C)/C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C) O)C)/C)/C; CC1=C(C#CC(C)=CC=CC(C)=CC=CC= C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3 (C)C)C(C)(C)C[CH](O)C1 |
(3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol; Diadinoxanthin |
| 22122 | DD7 ZINC000012483301 |
1 | C19 H21 N O3 S | InChI=1S/C19H21NO3S/c21-1 7-16(20-11-13-7-3-1-4-8-1 3)15-12-22-19(23-15)18(17 )24-14-9-5-2-6-10-14/h1-1 0,15-21H,11-12H2/t15-,16- ,17+,18-,19-/m1/s1; PZKNEARJFSZCKB-UJWQCDCRSA-N |
c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4; O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3 )[C@@H]1Sc4ccccc4; c1ccccc1CNC3C2OC(OC2) C(C3O)Sc4ccccc4; O[CH]1[CH](NCc2ccccc2)[ CH]3CO[CH](O3)[CH]1Sc4ccccc4; c1ccc(cc1) CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O )Sc4ccccc4 |
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 22123 | DD8 CHEMBL4169828 |
2 | C21 H20 N4 O2 | InChI=1S/C21H20N4O2/c1-24 -19-13-23-18-5-4-14(15-3- 2-8-22-12-15)11-17(18)20( 19)25(21(24)26)16-6-9-27- 10-7-16/h2-5,8,11-13,16H, 6-7,9-10H2,1H3; QPTLAOOZWOLYLB-UHFFFAOYSA-N |
CN1c2cnc3ccc(cc3c2N(C1=O)C4CCOCC4)c5cccn c5; CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34) c5cccnc5 |
3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one |
| 22124 | DD9 CHEMBL335900 ZINC000001698517 |
0 | C9 H20 | InChI=1S/C9H20/c1-3-5-7-9 -8-6-4-2/h3-9H2,1-2H3; BKIMMITUMNQMOS-UHFFFAOYSA-N |
CCCCCCCCC | nonane |
| 22125 | DDA CHEMBL454489 ZINC000004831363 |
0 | C6 H12 O4 | InChI=1S/C6H12O4/c1-3-6(9 )4(7)2-5(8)10-3/h3-9H,2H2 ,1H3/t3-,4-,5-,6-/m1/s1; FDWRIIDFYSUTDP-KVTDHHQDSA-N |
OC1C(OC(O)CC1O)C; C[C@@H]1[C@H]([C@@H](C [C@@H](O1)O)O)O; C[CH]1O[CH](O)C[CH](O)[ CH]1O; CC1C(C(CC(O1)O)O)O; C[C@H]1O[C@@H ](O)C[C@@H](O)[C@@H]1O |
beta-D-Olivopyranose; beta-D-Olivose; 2,6-dideoxy-beta-D-arabino-hexopyranose; 2,6-dideoxy-beta-D-glucopyranose; 2,6-dideoxy-beta-D-mannopyranose; 2-deoxy-beta-D-quinovopyranose; 2-deoxy-beta-D-rhamnoopyranose; D-Olivose; Olivose; 2,6-DIDEOXY-BETA-D-GLUCOSE; 2,6-DIDEOXY-BETA-D-MANNOSE |
| 22126 | DDB | 0 | C7 H14 O4 | InChI=1/C7H14O4/c1-4-6(9) 7(2,10)3-5(8)11-4/h4-6,8- 10H,3H2,1-2H3/t4-,5-,6-,7 +/m1/s1; YQLFLCVNXSPEKQ-GBNDHIKLBG |
CC1C(C(CC(O1)O)(C)O)O; C[C@H]1O[C@@H](O) C[C@](C)(O)[C@@H]1O; C[C@@H]1[C@H]([C@@] (C[C@@H](O1)O)(C)O)O; OC1(C)C(O)C(OC(O)C 1)C; C[CH]1O[CH](O)C[C](C)(O)[CH]1O |
3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE; 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE |
| 22127 | DDC CHEMBL402744 DB04274 ZINC000000057920 |
1 | C15 H12 O3 | InChI=1S/C15H12O3/c16-11- 6-7-12-13(17)9-14(18-15(1 2)8-11)10-4-2-1-3-5-10/h1 -8,14,16H,9H2/t14-/m0/s1; SWAJPHCXKPCPQZ-AWEZNQCLSA-N |
Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3; c1ccc (cc1)C2CC(=O)c3ccc(cc3O2)O; Oc1ccc2C(=O) C[CH](Oc2c1)c3ccccc3; c1ccc(cc1)[C@@H]2C C(=O)c3ccc(cc3O2)O; O=C2c3c(OC(c1ccccc1) C2)cc(O)cc3 |
7-HYDROXY-2-PHENYL-CHROMAN-4-ONE; 5,4'-DIDEOXYFLAVANONE |
| 22128 | DDD ZINC000016052367 |
1 | C12 H17 N3 O6 S | InChI=1S/C12H17N3O6S/c16- 9-2-1-7(12(20)21)14-5-15( 9)8(4-22-6-14)11(19)13-3- 10(17)18/h7-8H,1-6H2,(H,1 3,19)(H,17,18)(H,20,21)/t 7-,8-/m0/s1; FNEMNSFAPZMNDP-YUMQZZPRSA-N |
C1CC(=O)N2C[N@]([C@@H]1C(=O)O)CSC[C@H]2C (=O)NCC(=O)O; OC(=O)CNC(=O)[CH]1CSCN2CN1 C(=O)CC[CH]2C(O)=O; O=C(O)CNC(=O)C2N1C(= O)CCC(N(C1)CSC2)C(=O)O; OC(=O)CNC(=O)[C@ @H]1CSCN2CN1C(=O)CC[C@H]2C(O)=O; C1CC(=O )N2CN(C1C(=O)O)CSCC2C(=O)NCC(=O)O |
(5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID |
| 22129 | DDE | 0 | C13 H24 N5 O3 | InChI=1S/C13H23N5O3/c1-18 (2,3)10(12(15)19)4-5-11-1 6-7-8(17-11)6-9(14)13(20) 21/h7,9-10H,4-6,14H2,1-3H 3,(H3-,15,16,17,19,20,21) /p+1/t9-,10+/m0/s1; FOOBQHKMWYGHCE-VHSXEESVSA-O |
C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C (=O)N; C[N+](C)(C)[CH](CCc1[nH]cc(C[CH]( N)C(O)=O)n1)C(N)=O; O=C(O)C(N)Cc1nc(nc1) CCC(C(=O)N)[N+](C)(C)C; C[N+](C)(C)[C@H] (CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N; C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O )=O)n1)C(N)=O |
{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM; DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE |
| 22130 | DDF CHEMBL34412 DB12769 ZINC000008577213 |
10 | C21 H25 N5 O6 | InChI=1S/C21H25N5O6/c22-2 1-25-17-14(19(30)26-21)9- 12(10-23-17)2-1-11-3-5-13 (6-4-11)18(29)24-15(20(31 )32)7-8-16(27)28/h3-6,12, 15H,1-2,7-10H2,(H,24,29)( H,27,28)(H,31,32)(H4,22,2 3,25,26,30)/t12-,15+/m1/s 1; ZUQBAQVRAURMCL-DOMZBBRYSA-N |
c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O) NC(CCC(=O)O)C(=O)O; NC1=NC(=O)C2=C(NC[C@ H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O )=O)C2)N1; O=C(O)C(NC(=O)c1ccc(cc1)CCC3C NC=2NC(=NC(=O)C=2C3)N)CCC(=O)O; NC1=NC(= O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC (O)=O)C(O)=O)C2)N1; c1cc(ccc1CC[C@@H]2CC 3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O) O)C(=O)O |
5,10-DIDEAZATETRAHYDROFOLIC ACID |
| 22131 | DDG | 0 | C10 H14 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 10-13-8-7(9(16)14-10)12-4 -15(8)6-2-1-5(21-6)3-20-2 2(17,18)19/h4-6H,1-3H2,(H 2,17,18,19)(H3,11,13,14,1 6)/t5-,6+/m0/s1; SDMRBYKCQICSIT-NTSWFWBYSA-N |
O=C1c2ncn(c2N=C(N)N1)C3OC(CC3)COP(=O)(O) O; c1nc2c(n1C3CCC(O3)COP(=O)(O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](C O[P](O)(O)=O)O3; c1nc2c(n1[C@H]3CC[C@H]( O3)COP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc 2C(=O)N1)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3 |
2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE |
| 22132 | DDH | 1 | C34 H32 Fe N4 O6 | InChI=1S/C34H34N4O6.Fe/c1 -15-21(7-9-31(41)42)27-14 -28-22(8-10-32(43)44)16(2 )24(36-28)12-29-34(20(6)4 0)18(4)26(38-29)13-30-33( 19(5)39)17(3)25(37-30)11- 23(15)35-27;/h11-14H,5,7- 10H2,1-4,6H3,(H5,35,36,37 ,38,39,40,41,42,43,44);/q ;+2/p-2/b23-11-,24-12-,25 -11-,26-13-,27-14-,28-14- ,29-12-,30-13-;; OWIWZAJUMZLTLI-IDTMDVKXSA-L |
CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C= C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)= O)C(=C3C(O)=C)C; Cc1c2n3c(c1C(=O)C)C=C4C (=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C 8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O )C; CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe] n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)C CC(O)=O)C(=C3C(O)=C)C |
[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON; DIACETYLDEUTEROHEME |
| 22133 | DDI ZINC000058632445 |
0 | C31 H31 N O7 | InChI=1S/C31H31NO7/c32-26 -29(37)28(36)22(14-33)38- 30(26)39-24-13-20-25(31(2 4)21-8-4-3-5-15(21)9-10-2 3(31)34)18-11-16-6-1-2-7- 17(16)12-19(18)27(20)35/h 1-8,11-12,20,22,24-26,28- 30,33,36-37H,9-10,13-14,3 2H2/t20-,22+,24-,25-,26+, 28+,29+,30-,31-/m0/s1; QJIOPAVNMIETIF-DERWUGRYSA-N |
c1ccc2cc3c(cc2c1)[C@H]4[C@@H](C3=O)C[C@@ H]([C@@]45c6ccccc6CCC5=O)O[C@H]7[C@@H]([ C@H]([C@@H]([C@H](O7)CO)O)O)N; O=C6c2cc1 ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O )C(O)C5N)CO)CC67; N[CH]1[CH](O)[CH](O)[C H](CO)O[CH]1O[CH]2C[CH]3[CH](c4cc5ccccc5 cc4C3=O)[C]26C(=O)CCc7ccccc67; N[C@@H]1[ C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2 C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C (=O)CCc7ccccc67; c1ccc2cc3c(cc2c1)C4C(C3 =O)CC(C45c6ccccc6CCC5=O)OC7C(C(C(C(O7)CO )O)O)N |
SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI) |
| 22134 | DDJ CHEMBL398363 ZINC000000056395 |
2 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c1-17 -13-7-9(3-5-11(13)15)10-4 -6-12(16)14(8-10)18-2/h3- 8H,15-16H2,1-2H3; JRBJSXQPQWSCCF-UHFFFAOYSA-N |
O(c1cc(ccc1N)c2ccc(N)c(OC)c2)C; COc1cc(c cc1N)c2ccc(c(c2)OC)N; COc1cc(ccc1N)c2ccc (N)c(OC)c2 |
3,3'-dimethoxybiphenyl-4,4'-diamine; o-Dianisidine |
| 22135 | DDK | 1 | C8 H17 N O2 Se | InChI=1S/C8H17NO2Se/c9-5- 3-1-2-4-7(6-12)8(10)11/h7 ,12H,1-6,9H2,(H,10,11)/t7 -/m0/s1; PKYDFIWWGOFUJY-ZETCQYMHSA-N |
NCCCCC[CH](C[SeH])C(O)=O; C(CCC(C[SeH])C (=O)O)CCN; C(CC[C@@H](C[SeH])C(=O)O)CCN; O=C(O)C(CCCCCN)C[SeH]; NCCCCC[C@@H](C[S eH])C(O)=O |
(2R)-7-amino-2-(selanylmethyl)heptanoic acid |
| 22136 | DDL ZINC000004831362 |
0 | C6 H12 O4 | InChI=1S/C6H12O4/c1-3-6(9 )4(7)2-5(8)10-3/h3-9H,2H2 ,1H3/t3-,4-,5-,6+/m1/s1; FDWRIIDFYSUTDP-KAZBKCHUSA-N |
C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1O; OC1C (OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)[CH] 1O; CC1C(C(CC(O1)O)O)O; C[C@@H]1[C@@H]([ C@@H](C[C@@H](O1)O)O)O |
2,6-dideoxy-beta-D-galactopyranose; 2,6-DIDEOXY-BETA-D-GALACTOSE; 2,6-DIDEOXY-BETA-D-TALOSE; 2,6-dideoxy-beta-D-lyxo-hexopyranose; 2-deoxy-beta-D-fucopyranose; 2,6-dideoxy-D-galactose; 2,6-dideoxy-galactose |
| 22137 | DDM CHEMBL84844 DB03955 |
0 | C6 H13 N O4 | InChI=1/C6H13NO4/c8-2-3-5 (10)6(11)4(9)1-7-3/h3-11H ,1-2H2/t3-,4-,5-,6-/m1/s1; LXBIFEVIBLOUGU-KVTDHHQDBN |
C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O; OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H] 1NC[C@@H](O)[C@@H](O)[C@@H]1O |
2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL; 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL |
| 22138 | DDN DB04280 ZINC000005850864 |
4 | C9 H15 N2 O8 P | InChI=1S/C9H15N2O8P/c12-5 -3-8(11-2-1-7(13)10-9(11) 14)19-6(5)4-18-20(15,16)1 7/h1-2,5-8,12-13H,3-4H2,( H,10,14)(H2,15,16,17)/t5- ,6+,7+,8+/m0/s1; ILSIYJVILUIVPM-LXGUWJNJSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C[CH ](O)NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P]( O)(O)=O)N2C=C[C@@H](O)NC2=O; O=C1NC(O)C= CN1C2OC(C(O)C2)COP(=O)(O)O; C1C(C(OC1N2C =CC(NC2=O)O)COP(=O)(O)O)O; C1[C@@H]([C@H ](O[C@H]1N2C=C[C@H](NC2=O)O)COP(=O)(O)O) O |
3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE; ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE |
| 22139 | DDO DB02233 ZINC000002035148 |
4 | C6 H13 N O3 | InChI=1S/C6H13NO3/c7-5(6( 9)10)3-1-2-4-8/h5,8H,1-4, 7H2,(H,9,10)/t5-/m1/s1; OLUWXTFAPJJWPL-RXMQYKEDSA-N |
N[CH](CCCCO)C(O)=O; O=C(O)C(N)CCCCO; C(C CO)CC(C(=O)O)N; C(CCO)C[C@H](C(=O)O)N; N [C@H](CCCCO)C(O)=O |
6-HYDROXY-D-NORLEUCINE |
| 22140 | DDP CHEMBL175083 DB02037 ZINC000018156496 |
1 | C4 H6 N4 O2 | InChI=1S/C4H6N4O2/c5-1-2( 9)7-4(6)8-3(1)10/h5H2,(H4 ,6,7,8,9,10); HWSJQFCTYLBBOF-UHFFFAOYSA-N |
c1(c(nc(nc1O)N)O)N; Oc1nc(nc(O)c1N)N; Nc 1nc(O)c(N)c(O)n1 |
2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE |
| 22141 | DDQ CHEMBL1232157 DB02613 ZINC000001849937 |
0 | C12 H27 N O | InChI=1S/C12H27NO/c1-4-5- 6-7-8-9-10-11-12-13(2,3)1 4/h4-12H2,1-3H3; ZRKZFNZPJKEWPC-UHFFFAOYSA-N |
CCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCCC CCCCC)(C)C |
DECYLAMINE-N,N-DIMETHYL-N-OXIDE |
| 22142 | DDR ZINC000008218299 |
0 | C23 H44 O5 | InChI=1S/C23H44O5/c1-3-5- 7-9-11-13-15-17-22(25)27- 20-21(19-24)28-23(26)18-1 6-14-12-10-8-6-4-2/h21,24 H,3-20H2,1-2H3/t21-/m0/s1; GNSDEDOVXZDMKM-NRFANRHFSA-N |
O=C(OC(COC(=O)CCCCCCCCC)CO)CCCCCCCCC; CC CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC; CCCC CCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC; CCC CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC |
(2S)-3-hydroxypropane-1,2-diyl didecanoate; 1,2-DIDECANOYL-SN-GLYCEROL |
| 22143 | DDS CHEMBL1383 DB02189 ZINC000012501706 |
22 | C10 H16 N5 O11 P3 | InChI=1S/C10H16N5O11P3/c1 1-9-8-10(13-4-12-9)15(5-1 4-8)7-2-1-6(24-7)3-23-28( 19,20)26-29(21,22)25-27(1 6,17)18/h4-7H,1-3H2,(H,19 ,20)(H,21,22)(H2,11,12,13 )(H2,16,17,18)/t6-,7+/m0/ s1; OAKPWEUQDVLTCN-NKWVEPMBSA-N |
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)( =O)O[P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n (cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(= O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)[C@ H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O) OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)C3CCC(O3 )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N |
2',3'-dideoxyadenosine triphosphate |
| 22144 | DDT CHEMBL176072 DB03157 ZINC000024640039 |
2 | C33 H33 N3 O7 S2 | InChI=1S/C33H33N3O7S2/c1- 35(2)29-13-5-11-26-24(29) 9-7-15-31(26)44(39,40)34- 28(33(37)38)21-22-17-19-2 3(20-18-22)43-45(41,42)32 -16-8-10-25-27(32)12-6-14 -30(25)36(3)4/h5-20,28,34 H,21H2,1-4H3,(H,37,38)/t2 8-/m0/s1; LUBOPDUYHWABFG-NDEPHWFRSA-N |
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3c cc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(= O)O; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@ H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N( C)C)cc3)C(O)=O; O=S(=O)(Oc1ccc(cc1)CC(C( =O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c 4cccc(N(C)C)c4ccc5; CN(C)c1cccc2c1cccc2[ S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4ccc c5c(cccc45)N(C)C)cc3)C(O)=O; CN(C)c1cccc 2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O )c4cccc5c4cccc5N(C)C)C(=O)O |
N,O-DIDANSYL-L-TYROSINE |
| 22145 | DDU DB03274 ZINC000003870698 |
3 | C9 H12 N2 O4 | InChI=1S/C9H12N2O4/c1-5-6 (12)4-8(15-5)11-3-2-7(13) 10-9(11)14/h2-3,5-6,8,12H ,4H2,1H3,(H,10,13,14)/t5- ,6+,8-/m1/s1; FDCFKLBIAIKUKB-GKROBHDKSA-N |
C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O )O; C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC 2=O; C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O ; CC1C(CC(O1)N2C=CC(=O)NC2=O)O; O=C1NC(= O)N(C=C1)C2OC(C(O)C2)C |
2'-5'DIDEOXYURIDINE |
| 22146 | DDV | 1 | C16 H21 N O3 S | InChI=1S/C16H21NO3S/c18-1 4-13(17-8-10-6-7-10)12-9- 19-16(20-12)15(14)21-11-4 -2-1-3-5-11/h1-5,10,12-18 H,6-9H2/t12-,13-,14+,15-, 16-/m1/s1; RHZAVNISDMVYNF-IBEHDNSVSA-N |
O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C @@H]1Sc4ccccc4; c1ccccc1SC2C4OC(C(C2O)NC C3CC3)CO4; c1ccc(cc1)SC2C(C(C3COC2O3)NCC 4CC4)O; c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([ C@H]3CO[C@@H]2O3)NCC4CC4)O; O[CH]1[CH](N CC2CC2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4 |
(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol |
| 22147 | DDW ZINC000095552516 |
1 | C8 H17 N O2 S | InChI=1S/C8H17NO2S/c9-5-3 -1-2-4-7(6-12)8(10)11/h7, 12H,1-6,9H2,(H,10,11)/t7- /m0/s1; OWVFNXQLXNWAHW-ZETCQYMHSA-N |
C(CC[C@@H](CS)C(=O)O)CCN; O=C(O)C(CCCCCN )CS; NCCCCC[CH](CS)C(O)=O; NCCCCC[C@@H]( CS)C(O)=O; C(CCC(CS)C(=O)O)CCN |
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid |
| 22148 | DDX ZINC000058631944 |
0 | C5 H9 O6 P | InChI=1S/C5H9O6P/c6-5-2-1 -4(11-5)3-10-12(7,8)9/h1- 2,4-6H,3H2,(H2,7,8,9)/t4- ,5-/m0/s1; BSKKIMXBXBXIKI-WHFBIAKZSA-N |
O=P(OCC1OC(O)C=C1)(O)O; O[C@H]1O[C@H](CO [P](O)(O)=O)C=C1; C1=CC(OC1COP(=O)(O)O)O ; O[CH]1O[CH](CO[P](O)(O)=O)C=C1; C1=C[C @H](O[C@@H]1COP(=O)(O)O)O |
2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE |
| 22149 | DDY CHEMBL1232161 ZINC000032304118 |
4 | C9 H15 N3 O9 P2 | InChI=1S/C9H15N3O9P2/c10- 7-3-4-12(9(13)11-7)8-2-1- 6(20-8)5-19-23(17,18)21-2 2(14,15)16/h3-4,6,8H,1-2, 5H2,(H,17,18)(H2,10,11,13 )(H2,14,15,16)/t6-,8+/m0/ s1; FVSQWXITYSICAK-POYBYMJQSA-N |
C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O )O)N2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH ]2CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O2; O= P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1 )CC2; C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=C C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@H]2CC[C@ @H](CO[P](O)(=O)O[P](O)(O)=O)O2 |
2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE; DDCDP |
| 22150 | DDZ | 0 | C3 H7 N O4 | InChI=1S/C3H7NO4/c4-1(2(5 )6)3(7)8/h1-2,5-6H,4H2,(H ,7,8)/t1-/m0/s1; WBZJYDPZNNYSJU-SFOWXEAESA-N |
C(C(O)O)(C(=O)O)N; N[CH](C(O)O)C(O)=O; [ C@H](C(O)O)(C(=O)O)N; O=C(O)C(N)C(O)O; N [C@@H](C(O)O)C(O)=O |
3,3-DIHYDROXY L-ALANINE; 3-HYDROXY-L-SERINE |
| 22151 | DE0 | 2 | C31 H52 N10 O5 | InChI=1S/C31H52N10O5/c32- 14-4-1-10-23-28(44)36-16- 6-3-12-24(41-31(34)35)29( 45)37-17-13-26(42)38-20-2 2-9-7-8-21(18-22)19-27(43 )39-25(30(46)40-23)11-2-5 -15-33/h7-9,18,23-25H,1-6 ,10-17,19-20,32-33H2,(H,3 6,44)(H,37,45)(H,38,42)(H ,39,43)(H,40,46)(H4,34,35 ,41)/t23-,24+,25-/m0/s1; FOLKGZITMGKIDB-GVAUOCQISA-N |
NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[ CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c 2; NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC (=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)N C(N)=N)c2; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O )[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CN C(=O)CCNC1=O)CCCCN)CCCCN; c1cc2cc(c1)CNC (=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O) C2)CCCCN)CCCCN)NC(=N)N |
1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine |
| 22152 | DE1 CHEMBL25363 ZINC000001529247 |
4 | C10 H22 O | InChI=1S/C10H22O/c1-2-3-4 -5-6-7-8-9-10-11/h11H,2-1 0H2,1H3; MWKFXSUHUHTGQN-UHFFFAOYSA-N |
OCCCCCCCCCC; CCCCCCCCCCO | DECAN-1-OL |
| 22153 | DE2 ZINC000013517393 |
1 | C4 H8 O3 | InChI=1S/C4H8O3/c1-3(6)4( 7)2-5/h4-5,7H,2H2,1H3/t4- /m0/s1; SEYLPRWNVFCVRQ-BYPYZUCNSA-N |
CC(=O)[CH](O)CO; CC(=O)[C@@H](O)CO; CC(= O)[C@H](CO)O; CC(=O)C(CO)O; O=C(C)C(O)CO |
1-deoxy-L-erythrulose |
| 22154 | DE3 CHEMBL1453317 DB11282 ZINC000000001291 |
6 | C12 H17 N O | InChI=1S/C12H17NO/c1-4-13 (5-2)12(14)11-8-6-7-10(3) 9-11/h6-9H,4-5H2,1-3H3; MMOXZBCLCQITDF-UHFFFAOYSA-N |
O=C(N(CC)CC)c1cccc(c1)C; CCN(CC)C(=O)c1c ccc(C)c1; CCN(CC)C(=O)c1cccc(c1)C |
N,N-diethyl-3-methylbenzamide |
| 22155 | DE4 | 1 | C18 H21 N3 O3 | InChI=1S/C18H21N3O3/c22-1 3-15-6-7-16(10-18(15)21(2 3)24)19-17-8-9-20(12-17)1 1-14-4-2-1-3-5-14/h1-7,10 ,17,19,22H,8-9,11-13H2/t1 7-/m1/s1; BWQQLSMUSJPPCM-QGZVFWFLSA-N |
c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+] (=O)[O-])CO; c1ccc(cc1)CN2CCC(C2)Nc3ccc( c(c3)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CC N(C2)Cc3ccccc3)cc1[N+]([O-])=O; OCc1ccc( N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O; [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2 )C1 |
(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol |
| 22156 | DE5 ZINC000019093156 |
2 | C5 H7 N3 O S | InChI=1S/C5H7N3OS/c6-3-4( 9)8-5-7-1-2-10-5/h1-2H,3, 6H2,(H,7,8,9); JVRRHVNPKGSGSX-UHFFFAOYSA-N |
NCC(=O)Nc1sccn1; c1csc(n1)NC(=O)CN | 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide |
| 22157 | DE6 | 2 | C31 H52 N10 O5 | InChI=1S/C31H52N10O5/c1-2 0-27(43)37-19-22-10-8-9-2 1(17-22)18-26(42)39-24(12 -3-6-15-33)30(46)40-23(11 -2-5-14-32)28(44)36-16-7- 4-13-25(29(45)38-20)41-31 (34)35/h8-10,17,20,23-25H ,2-7,11-16,18-19,32-33H2, 1H3,(H,36,44)(H,37,43)(H, 38,45)(H,39,42)(H,40,46)( H4,34,35,41)/t20-,23-,24- ,25+/m0/s1; WUGZEUIQIOXIIV-WAABAYLZSA-N |
C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC CN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1= O)c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O )[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cc cc(CNC1=O)c2)NC(N)=N; CC1C(=O)NCc2cccc(c 2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)N C(=N)N)CCCCN)CCCCN; [H]/N=C(/N)\N[C@@H]1 CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2c ccc(c2)CNC(=O)[C@@H](NC1=O)C)CCCCN)CCCCN |
1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
| 22158 | DE7 | 1 | C12 H17 N3 O3 | InChI=1S/C12H17N3O3/c16-8 -9-3-4-10(6-12(9)15(17)18 )14-11-2-1-5-13-7-11/h3-4 ,6,11,13-14,16H,1-2,5,7-8 H2/t11-/m0/s1; UMHUFFXXYSYMND-NSHDSACASA-N |
OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O; c 1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO; c1cc (c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO; OCc 1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O; [O-][ N+](=O)c1cc(NC2CCCNC2)ccc1CO |
(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol |
| 22159 | DE9 CHEMBL4470802 |
1 | C30 H30 N4 O4 | InChI=1S/C30H30N4O4/c1-15 -9-20-12-25-17(3)21(5-7-2 9(35)36)27(33-25)14-28-22 (6-8-30(37)38)18(4)26(34- 28)13-24-16(2)10-19(32-24 )11-23(15)31-20/h9-14,32- 33H,5-8H2,1-4H3,(H,35,36) (H,37,38)/b19-11-,20-12-, 23-11-,24-13-,25-12-,26-1 3-,27-14-,28-14-; VVNYLNWIIBXFLK-LMKUSPAJSA-N |
Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\n c(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C) /C=C3C; O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc 4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C ; Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[n H]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C; Cc 1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5 )c(C)c4CCC(O)=O)c(CCC(O)=O)c3C |
3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid; deuteroporphyrin IX |
| 22160 | DEA CHEMBL1095280 DB03769 ZINC000002047002 |
12 | C9 H11 N5 O4 | InChI=1S/C9H11N5O4/c10-7- 5-8(12-2-11-7)14(3-13-5)1 -4(15)6(16)9(17)18/h2-4,6 ,15-16H,1H2,(H,17,18)(H2, 10,11,12)/t4-,6-/m1/s1; LIEMBEWXEZJEEZ-INEUFUBQSA-N |
Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc1 2; O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N; Nc1n cnc2n(C[CH](O)[CH](O)C(O)=O)cnc12; c1nc( c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N; c1nc(c2c (n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N |
D-ERITADENINE |
| 22161 | DEB DB04070 ZINC000004096057 |
44 | C21 H38 O6 | InChI=1S/C21H38O6/c1-8-16 -12(4)19(24)13(5)17(22)10 (2)9-11(3)18(23)14(6)20(2 5)15(7)21(26)27-16/h10-16 ,18-20,23-25H,8-9H2,1-7H3 /t10-,11+,12+,13+,14-,15- ,16-,18+,19+,20+/m1/s1; HQZOLNNEQAKEHT-IBBGRPSASA-N |
CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O )[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1 C; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C )O)C)O)C)C)C)O)C; CC[C@H]1OC(=O)[C@H](C) [C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@ H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC[C @@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C @@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C )O)C)O)C)C)C)O)C; O=C1OC(C(C(O)C(C(=O)C( CC(C)C(O)C(C)C(O)C1C)C)C)C)CC |
6-DEOXYERYTHRONOLIDE B |
| 22162 | DEC CHEMBL1232164 DB07645 ZINC000001531045 |
1 | C10 H18 O4 | InChI=1S/C10H18O4/c11-9(1 2)7-5-3-1-2-4-6-8-10(13)1 4/h1-8H2,(H,11,12)(H,13,1 4); CXMXRPHRNRROMY-UHFFFAOYSA-N |
O=C(O)CCCCCCCCC(=O)O; C(CCCCC(=O)O)CCCC( =O)O; OC(=O)CCCCCCCCC(O)=O |
SEBACIC ACID |
| 22163 | DED CHEMBL1232165 DB03165 ZINC000012503144 |
4 | C4 H13 N O7 P2 | InChI=1S/C4H13NO7P2/c1-5( 2)3-4-11-14(9,10)12-13(6, 7)8/h3-4H2,1-2H3,(H,9,10) (H2,6,7,8); QGKJQRINUQGSJM-UHFFFAOYSA-N |
CN(C)CCO[P@@](=O)(O)OP(=O)(O)O; CN(C)CCO [P@](O)(=O)O[P](O)(O)=O; CN(C)CCO[P](O)( =O)O[P](O)(O)=O; O=P(OP(=O)(OCCN(C)C)O)( O)O; CN(C)CCOP(=O)(O)OP(=O)(O)O |
2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE |
| 22164 | DEE CHEMBL506972 DB04271 ZINC000000109930 |
7 | C8 H12 N2 O2 | InChI=1S/C8H12N2O2/c1-4-1 2-8(11)7-5(2)9-10-6(7)3/h 4H2,1-3H3,(H,9,10); BCKARVLFIJPHQU-UHFFFAOYSA-N |
CCOC(=O)c1c([nH]nc1C)C; CCOC(=O)c1c(C)[n H]nc1C; O=C(OCC)c1c(nnc1C)C |
3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
| 22165 | DEF | 5 | C27 H49 Fe N6 O11 S | InChI=1S/C27H49N6O11S.Fe/ c1-3-25(36)31(39)20-10-4- 7-17-28-23(34)13-15-26(37 )32(40)21-11-5-8-18-29-24 (35)14-16-27(38)33(41)22- 12-6-9-19-30-44-45(2,42)4 3;/h30H,3-22H2,1-2H3,(H,2 8,34)(H,29,35);/q-3;+3; UZNCKXZKODNQDS-UHFFFAOYSA-N |
CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC (=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O 1)O2; CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@] 2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O )O[Fe](O1)O2; CCC1=O[Fe]2345O=C(CCC(=O)N CCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)C CCCCNOS(=O)(=O)C |
DEFEROXAMINE MESYLATE FE(III) COMPLEX |
| 22166 | DEG CHEMBL1170454 ZINC000016051536 |
3 | C10 H20 O6 | InChI=1S/C10H20O6/c1-2-3- 4-15-10-9(14)8(13)7(12)6( 5-11)16-10/h6-14H,2-5H2,1 H3/t6-,7-,8+,9+,10+/m1/s1; BZANQLIRVMZFOS-ZJDVBMNYSA-N |
CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C @@H]1O; CCCCOC1C(C(C(C(O1)CO)O)O)O; CCCC O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O )O)O; CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[ CH]1O; O(CCCC)C1OC(C(O)C(O)C1O)CO |
butyl alpha-D-mannopyranoside; BUTYL-A-D-MANNOSE; butyl alpha-D-mannoside; butyl D-mannoside; butyl mannoside |
| 22167 | DEH ZINC000013509022 |
1 | C19 H18 N O4 | InChI=1S/C19H17NO4/c1-23- 17-4-3-11-7-15-13-9-16(21 )18(24-2)8-12(13)5-6-20(1 5)10-14(11)19(17)22/h3-4, 7-10,21H,5-6H2,1-2H3/p+1; DRAPVRZDBZHUPL-UHFFFAOYSA-O |
COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O; Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC ; COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4) OC)O |
2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium |
| 22168 | DEI ZINC000103538756 |
0 | C4 H6 O3 S | InChI=1S/C4H6O3S/c1-8-2-3 (5)4(6)7/h2,5H,1H3,(H,6,7 )/b3-2-; VOKJWIQPUMADMU-IHWYPQMZSA-N |
CS\C=C(\C(=O)O)/O; CSC=C(O)C(O)=O; CS\C= C(O)\C(O)=O; CSC=C(C(=O)O)O; O=C(O)C(\O) =C\SC |
(2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid |
| 22169 | DEJ | 1 | C28 H39 N5 O3 S | InChI=1S/C28H39N5O3S/c1-1 9(2)32-25(26(34)31-15-20- 9-8-12-29-14-20)18-37-17- 22(33-27(35)36-28(3,4)5)1 3-21-16-30-24-11-7-6-10-2 3(21)24/h6-12,14,16,19,22 ,25,30,32H,13,15,17-18H2, 1-5H3,(H,31,34)(H,33,35)/ t22-,25-/m0/s1; DBOABZUTUVHXIF-DHLKQENFSA-N |
CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2) NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3; CC(C)N[ CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C )(C)C)C(=O)NCc3cccnc3; CC(C)NC(CSCC(Cc1c [nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3c ccnc3; CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c cccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3; CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)= O)C(=O)NCc3cccnc3)C |
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| 22170 | DEL DB02065 |
0 | C12 H22 O10 | InChI=1S/C12H22O10/c13-2- 4-1-5(15)7(16)12(20-4)22- 10-6(3-14)21-11(19)9(18)8 (10)17/h4-19H,1-3H2/t4-,5 -,6+,7+,8+,9+,10+,11+,12- /m0/s1; DSYGIMVFFQCOQZ-KYYLAPRMSA-N |
OC[CH]1C[CH](O)[CH](O)[CH](O1)O[CH]2[CH] (O)[CH](O)[CH](O)O[CH]2CO; OC[C@@H]1C[C@ H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[ C@@H](O)[C@H](O)O[C@@H]2CO; OC2C(OC1OC(C O)CC(O)C1O)C(OC(O)C2O)CO; C1C(OC(C(C1O)O )OC2C(OC(C(C2O)O)O)CO)CO; C1[C@H](O[C@H] ([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([ C@@H]([C@H]2O)O)O)CO)CO |
4-DEOXYLACTOSE |
| 22171 | DEM DB04082 ZINC000014881035 |
1 | C11 H24 O2 | InChI=1S/C11H24O2/c1-2-3- 4-5-6-7-8-9-10-13-11-12/h 12H,2-11H2,1H3; CDMVCFBAVCCGIE-UHFFFAOYSA-N |
OCOCCCCCCCCCC; CCCCCCCCCCOCO | DECYLOXY-METHANOL |
| 22172 | DEN CHEMBL192812 ZINC000001699888 |
1 | C9 H8 | InChI=1S/C9H8/c1-2-5-9-7- 3-6-8(9)4-1/h1-6H,7H2; YBYIRNPNPLQARY-UHFFFAOYSA-N |
C1C=Cc2ccccc12; c1ccc2c(c1)CC=C2; c1cccc 2c1C=CC2 |
INDENE |
| 22173 | DEO DB04405 ZINC000000602705 |
2 | C28 H25 N O6 | InChI=1S/C28H25NO6/c1-2-3 5-22-13-11-19(12-14-22)18 -7-9-20(10-8-18)25(30)17- 21(28(33)34)15-16-29-26(3 1)23-5-3-4-6-24(23)27(29) 32/h3-14,21H,2,15-17H2,1H 3,(H,33,34)/t21-/m0/s1; AQYSXARQCHHHLK-NRFANRHFSA-N |
CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C (=O)c4ccccc4C3=O)C(=O)O; CCOc1ccc(cc1)c2 ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3= O)C(O)=O; O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC (C(=O)O)CCN4C(=O)c3ccccc3C4=O; CCOc1ccc( cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C 3=O)C(=O)O; CCOc1ccc(cc1)c2ccc(cc2)C(=O) C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O |
2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID |
| 22174 | DEP DB02811 ZINC000150339148 |
2 | C4 H11 O3 P | InChI=1S/C4H11O3P/c1-3-6- 8(5)7-4-2/h8H,3-4H2,1-2H3; MJUJXFBTEFXVKU-UHFFFAOYSA-N |
CCOP(=O)OCC; O=P(OCC)OCC; CCO[PH](=O)OCC | DIETHYL PHOSPHONATE |
| 22175 | DEQ CHEMBL333826 DB04209 ZINC000001655706 |
15 | C30 H40 N4 | InChI=1S/C30H38N4/c1-23-2 1-27(31)25-15-9-11-17-29( 25)33(23)19-13-7-5-3-4-6- 8-14-20-34-24(2)22-28(32) 26-16-10-12-18-30(26)34/h 9-12,15-18,21-22,31-32H,3 -8,13-14,19-20H2,1-2H3/p+ 2; PCSWXVJAIHCTMO-UHFFFAOYSA-P |
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C) cc(N)c4ccccc34; c12ccccc1c(cc([n+]2CCCCC CCCCC[n+]4c3ccccc3c(N)cc4C)C)N; Cc1cc(c2 ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4 )N)C)N |
DEQUALINIUM; DEQUADIN |
| 22176 | DER DB01756 |
6 | C4 H9 O8 P | InChI=1S/C4H9O8P/c5-2(3(6 )4(7)8)1-12-13(9,10)11/h2 -3,5-6H,1H2,(H,7,8)(H2,9, 10,11)/t2-,3+/m0/s1; ZCZXOHUILRHRQJ-STHAYSLISA-N |
O=P(O)(O)OCC(O)C(O)C(=O)O; C([C@@H]([C@H ](C(=O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)( O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP( =O)(O)O; O[C@@H](CO[P](O)(O)=O)[C@@H](O) C(O)=O |
D-4-PHOSPHOERYTHRONIC ACID |
| 22177 | DES CHEMBL411 DB00255 ZINC000000001290 |
14 | C18 H20 O2 | InChI=1S/C18H20O2/c1-3-17 (13-5-9-15(19)10-6-13)18( 4-2)14-7-11-16(20)12-8-14 /h5-12,19-20H,3-4H2,1-2H3 /b18-17+; RGLYKWWBQGJZGM-ISLYRVAYSA-N |
Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2; CCC (c1ccc(O)cc1)=C(CC)c2ccc(O)cc2; CCC(=C(C C)c1ccc(cc1)O)c2ccc(cc2)O; CC/C(=C(/CC)\ c1ccc(cc1)O)/c2ccc(cc2)O; CC\C(c1ccc(O)c c1)=C(CC)/c2ccc(O)cc2 |
DIETHYLSTILBESTROL |
| 22178 | DET DB07646 ZINC000002516963 |
0 | C13 H29 N O | InChI=1S/C13H29NO/c1-4-5- 6-7-8-9-10-11-12-13-14(2, 3)15/h4-13H2,1-3H3; OZHBUVQCJMARBN-UHFFFAOYSA-N |
CCCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCC CCCCCCC)(C)C |
UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE |
| 22179 | DEU DB02173 |
0 | C30 H28 Co N4 O4 | InChI=1S/C30H30N4O4.Co/c1 -15-9-20-12-25-17(3)21(5- 7-29(35)36)27(33-25)14-28 -22(6-8-30(37)38)18(4)26( 34-28)13-24-16(2)10-19(32 -24)11-23(15)31-20;/h9-14 H,5-8H2,1-4H3,(H4,31,32,3 3,34,35,36,37,38);/q;+7/p -2/b19-11-,20-12-,23-11-, 24-13-,25-12-,26-13-,27-1 4-,28-14-;; KHTDHHCCHPGKMR-RWRCOHKGSA-L |
CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N +]7[Co+3]46[N]2C1=C8)C)c(C)c5CCC(O)=O)C( =C3C)CCC(O)=O; CC1=CC2=CC3=[N@+]4C(=Cc5n 6c(C=C7C(=CC8=[N@+]7[Co@@+3]46[N@@]2C1=C 8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O; Cc1c c2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n +]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O )O; O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C (=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n7 8)C)C)CCC(=O)O)C |
CO(III)-(DEUTEROPORPHYRIN IX) |
| 22180 | DEV | 1 | C29 H36 N4 O3 S | InChI=1S/C29H36N4O3S/c1-2 9(2,3)36-28(35)33-25(17-2 2-11-6-4-7-12-22)20-37-21 -26(32-24-14-8-5-9-15-24) 27(34)31-19-23-13-10-16-3 0-18-23/h4-16,18,25-26,32 H,17,19-21H2,1-3H3,(H,31, 34)(H,33,35)/t25-,26+/m0/ s1; CVZKJZYGCLDJTJ-IZZNHLLZSA-N |
CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C( =O)NCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N [C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc 2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1cc ccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3; c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3cc ccc3)NC(OC(C)(C)C)=O; CC(C)(C)OC(=O)NC(C c1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3 |
tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 22181 | DEW ZINC000021953445 |
4 | C9 H12 N2 O S | InChI=1S/C9H12N2OS/c10-5- 9(12)11-3-1-8-7(6-11)2-4- 13-8/h2,4H,1,3,5-6,10H2; NRRHFNCSXNXKHA-UHFFFAOYSA-N |
c1csc2c1CN(CC2)C(=O)CN; NCC(=O)N1CCc2scc c2C1 |
2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone |
| 22182 | DEX CHEMBL384467 DB01234 ZINC000003875332 |
48 | C22 H29 F O5 | InChI=1S/C22H29FO5/c1-12- 8-16-15-5-4-13-9-14(25)6- 7-19(13,2)21(15,23)17(26) 10-20(16,3)22(12,28)18(27 )11-24/h6-7,9,12,15-17,24 ,26,28H,4-5,8,10-11H2,1-3 H3/t12-,15+,16+,17+,19+,2 0+,21+,22+/m1/s1; UREBDLICKHMUKA-CXSFZGCWSA-N |
C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C ]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO; C[C@ @H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C) [C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O )CO; O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(= O)C=C1)CCC4C2CC3C)C)C; CC1CC2C3CCC4=CC(= O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C; C [C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@] 4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C) O)F)C |
DEXAMETHASONE; 9A-FLUORO-16BETA-METHYLPREDNISOLONE |
| 22183 | DEY ZINC000029128516 |
2 | C23 H25 N5 O6 S2 | InChI=1S/C23H25N5O6S2/c1- 12(2)8-9-28-23(31)18(20(2 9)19(26-28)16-5-4-10-35-1 6)22-25-15-7-6-14(34-13(3 )21(24)30)11-17(15)36(32, 33)27-22/h4-7,10-13,29H,8 -9H2,1-3H3,(H2,24,30)(H,2 5,27)/t13-/m1/s1; BPHLZVCJUQBQLM-CYBMUJFWSA-N |
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[CH](C )C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; CC(C )CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C( N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; O=C(N)C (Oc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN( C3=O)CCC(C)C)c4sccc4)C; CC(C)CCN1C(=O)C( =C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O )N3)O[C@H](C)C(=O)N; CC(C)CCN1C(=O)C(=C( C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3 )OC(C)C(=O)N |
(2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide; (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE |
| 22184 | DEZ CHEMBL1160945 DB03108 ZINC000003869897 |
9 | C4 H9 O8 P | InChI=1S/C4H9O8P/c5-2(3(6 )4(7)8)1-12-13(9,10)11/h2 -3,5-6H,1H2,(H,7,8)(H2,9, 10,11)/t2-,3-/m1/s1; ZCZXOHUILRHRQJ-PWNYCUMCSA-N |
O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O; O= P(O)(O)OCC(O)C(O)C(=O)O; O[CH](CO[P](O)( O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP( =O)(O)O; C([C@H]([C@H](C(=O)O)O)O)OP(=O) (O)O |
4-PHOSPHO-D-ERYTHRONATE |
| 22185 | DF0 CHEMBL2152245 ZINC000022059388 |
4 | C14 H11 F O2 | InChI=1S/C14H11FO2/c15-13 -8-10(9-14(16)17)6-7-12(1 3)11-4-2-1-3-5-11/h1-8H,9 H2,(H,16,17); ZLLZRKQQNGBXRD-UHFFFAOYSA-N |
OC(=O)Cc1ccc(c(F)c1)c2ccccc2; Fc2cc(ccc2 c1ccccc1)CC(=O)O; c1ccc(cc1)c2ccc(cc2F)C C(=O)O |
(2-fluorobiphenyl-4-yl)acetic acid; Des-methylflurbiprofen |
| 22186 | DF1 DB07647 ZINC000006416413 |
1 | C21 H20 N4 O | InChI=1S/C21H20N4O/c1-14( 26)12-22-20-18-17(15-8-4- 2-5-9-15)19(16-10-6-3-7-1 1-16)25-21(18)24-13-23-20 /h2-11,13-14,26H,12H2,1H3 ,(H2,22,23,24,25)/t14-/m1 /s1; VBASHTSSQNDDAS-CQSZACIVSA-N |
C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4c cccc4)O; CC(CNc1c2c(c([nH]c2ncn1)c3ccccc 3)c4ccccc4)O; C[C@@H](O)CNc1ncnc2[nH]c(c 3ccccc3)c(c4ccccc4)c12; C[CH](O)CNc1ncnc 2[nH]c(c3ccccc3)c(c4ccccc4)c12; n1c3c(c( nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4 |
(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL |
| 22187 | DF2 DB07648 ZINC000006475920 |
1 | C21 H20 N4 O2 | InChI=1S/C21H20N4O2/c26-1 2-16(27)11-22-20-18-17(14 -7-3-1-4-8-14)19(15-9-5-2 -6-10-15)25-21(18)24-13-2 3-20/h1-10,13,16,26-27H,1 1-12H2,(H2,22,23,24,25)/t 16-/m1/s1; TWEONIHFGKSPLC-MRXNPFEDSA-N |
OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4cc ccc4)c12; c1ccc(cc1)c2c3c([nH]c2c4ccccc4 )ncnc3NCC(CO)O; OC[CH](O)CNc1ncnc2[nH]c( c3ccccc3)c(c4ccccc4)c12; n1c3c(c(nc1)NCC (O)CO)c(c(c2ccccc2)n3)c4ccccc4; c1ccc(cc 1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O |
(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL |
| 22188 | DF3 CHEMBL1232179 ZINC000029752528 |
1 | C28 H24 F3 N3 O4 S | InChI=1S/C28H24F3N3O4S/c2 9-28(30,31)19-5-3-4-18(14 -19)27(36)32-10-11-34-16- 25(21-6-1-2-7-22(21)34)39 -17-26(35)33-20-8-9-23-24 (15-20)38-13-12-37-23/h1- 9,14-16H,10-13,17H2,(H,32 ,36)(H,33,35); BNPQVUSGXCJYEF-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc 3ccc4OCCOc4c3)c5ccccc25; c1ccc2c(c1)c(cn 2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4cc c5c(c4)OCCO5; FC(F)(F)c1cccc(c1)C(=O)NCC n5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5 |
N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide |
| 22189 | DF4 | 3 | C11 H16 F N O8 | InChI=1S/C11H16FNO8/c1-3( 15)13-6-8(18)5(12)9(11(19 )20)21-10(6)7(17)4(16)2-1 4/h4-8,10,14,16-18H,2H2,1 H3,(H-,13,15,19,20)/t4-,5 -,6-,7-,8+,10-/m1/s1; OXSMZBYWMIZHJQ-LNSOWFDVSA-N |
CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O -])F)O; CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+ ][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F) O; CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH] 1[CH](O)[CH](O)CO)C([O-])=O; CC(=O)N[C@@ H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H]( O)[C@H](O)CO)C([O-])=O; [O-]C(=O)C1=[O+] C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO |
(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate |
| 22190 | DF5 ZINC000263620376 |
1 | C17 H15 N2 O4 S | InChI=1S/C17H15N2O4S/c1-2 3-14-6-9-16-13(11-14)3-2- 10-19(16)17(20)12-4-7-15( 8-5-12)24(18,21)22/h2-11H ,1H3,(H2,18,21,22)/q+1; DUMRKZDLHIONQC-UHFFFAOYSA-N |
COc1ccc2c(c1)ccc[n+]2C(=O)c3ccc(cc3)S(=O )(=O)N; COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3 )[S](N)(=O)=O)c1; O=S(=O)(N)c1ccc(cc1)C( =O)[n+]2cccc3c2ccc(c3)OC |
6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium |
| 22191 | DF6 CHEMBL205372 ZINC000013684365 |
1 | C26 H23 N3 O4 S | InChI=1S/C26H23N3O4S/c1-3 1-23-15-20-21(16-24(23)32 -2)27-13-12-22(20)33-19-1 0-8-18(9-11-19)28-26(34)2 9-25(30)14-17-6-4-3-5-7-1 7/h3-13,15-16H,14H2,1-2H3 ,(H2,28,29,30,34); BRXZUOJFGVQTAB-UHFFFAOYSA-N |
COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=S)NC( =O)Cc4ccccc4; COc1cc2nccc(Oc3ccc(NC(=S)N C(=O)Cc4ccccc4)cc3)c2cc1OC; O=C(NC(=S)Nc 3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4cccc c4 |
N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide |
| 22192 | DF7 | 2 | C20 H22 N4 O3 | InChI=1S/C20H22N4O3/c25-1 3-14-5-6-16(9-20(14)24(26 )27)22-17-7-8-23(12-17)11 -15-10-21-19-4-2-1-3-18(1 5)19/h1-6,9-10,17,21-22,2 5H,7-8,11-13H2/t17-/m1/s1; LQBYYBOHEOEPPN-QGZVFWFLSA-N |
c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c 4)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CCN(C 2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O; c1c cc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c( c4)[N+](=O)[O-])CO; [O-][N+](=O)c1cc(ccc 1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1; OCc1ccc (N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]( [O-])=O |
[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol |
| 22193 | DF8 | 1 | C10 H15 N7 O4 | InChI=1S/C10H15N7O4/c11-7 -4-8(14-2-13-7)17(10(15-4 )16-12)9-6(20)5(19)3(1-18 )21-9/h2-3,5-6,9,18-20H,1 ,12H2,(H,15,16)(H2,11,13, 14)/t3-,5-,6-,9-/m1/s1; XMRQUQWRGIIBTK-UUOKFMHZSA-N |
NNc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[ CH]3O; c1nc(c2c(n1)n(c(n2)NN)[C@H]3[C@@H ]([C@@H]([C@H](O3)CO)O)O)N; NNc1nc2c(N)n cnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(c(n2)NN)C3C(C(C(O3)CO)O)O )N |
(2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; NEOMYCIN A; NEAMINE |
| 22194 | DF9 CHEMBL1232180 DB07649 ZINC000013647999 |
4 | C19 H23 N5 O S | InChI=1S/C19H23N5OS/c20-1 9-18-17(22-12-23-19)14(6- 21-18)7-24-8-15(16(25)9-2 4)11-26-10-13-4-2-1-3-5-1 3/h1-6,12,15-16,21,25H,7- 11H2,(H2,20,22,23)/t15-,1 6+/m1/s1; DIGGNILBPCEZIV-CVEARBPZSA-N |
S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O; c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4 N; c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[ nH]c4c3ncnc4N; Nc1ncnc2c(CN3C[CH](O)[CH] (CSCc4ccccc4)C3)c[nH]c12; Nc1ncnc2c(CN3C [C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12 |
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol |
| 22195 | DFA CHEMBL1232181 DB03588 ZINC000000034687 |
7 | C14 H12 O2 | InChI=1S/C14H12O2/c15-14( 16)13(11-7-3-1-4-8-11)12- 9-5-2-6-10-12/h1-10,13H,( H,15,16); PYHXGXCGESYPCW-UHFFFAOYSA-N |
O=C(O)C(c1ccccc1)c2ccccc2; c1ccc(cc1)C(c 2ccccc2)C(=O)O; OC(=O)C(c1ccccc1)c2ccccc 2 |
DIPHENYLACETIC ACID |
| 22196 | DFB CHEMBL1232182 DB04312 ZINC000000409277 |
6 | C7 H6 F2 O | InChI=1S/C7H6F2O/c8-6-3-1 -2-5(4-10)7(6)9/h1-3,10H, 4H2; JSFGDUIJQWWBGY-UHFFFAOYSA-N |
Fc1c(cccc1F)CO; c1cc(c(c(c1)F)F)CO; OCc1 cccc(F)c1F |
2,3-DIFLUOROBENZYL ALCOHOL |
| 22197 | DFC | 0 | C9 H14 N3 O7 P | InChI=1/C9H14N3O7P/c10-7- 1-2-12(9(14)11-7)8-3-5(13 )6(19-8)4-18-20(15,16)17/ h1-2,5-6,8,13H,3-4H2,(H2, 10,11,14)(H2,15,16,17)/t5 -,6+,8+/m1/s1/f/h15-16H,1 0H2; NCMVOABPESMRCP-IVRIMHSLDI |
C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)C OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH ](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N2C= CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)C=C N1C2OC(C(O)C2)COP(=O)(O)O; NC1=NC(=O)N(C =C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O )O2 |
2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE |
| 22198 | DFD DB07650 ZINC000001583950 |
6 | C11 H22 O2 | InChI=1S/C11H22O2/c1-2-3- 4-5-6-7-8-9-10-13-11-12/h 11H,2-10H2,1H3; BCLJZFLDSCTULJ-UHFFFAOYSA-N |
CCCCCCCCCCOC=O; O=COCCCCCCCCCC | DECYL FORMATE |
| 22199 | DFE ZINC000008698362 |
1 | C4 H5 F5 O | InChI=1S/C4H5F5O/c1-3(5,6 )10-2-4(7,8)9/h2H2,1H3; LUGFHDZVRRASHY-UHFFFAOYSA-N |
2-(1,1-difluoroethoxy)-1,1,1-trifluoroet hane; CC(F)(F)OCC(F)(F)F; CC(OCC(F)(F)F) (F)F |
2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE |
| 22200 | DFF ZINC000002561081 |
0 | C16 H15 N O3 | InChI=1S/C16H15NO3/c17-14 (16(19)20)10-11-6-8-13(9- 7-11)15(18)12-4-2-1-3-5-1 2/h1-9,14H,10,17H2,(H,19, 20)/t14-/m1/s1; TVIDEEHSOPHZBR-CQSZACIVSA-N |
O=C(O)C(N)Cc1ccc(cc1)C(=O)c2ccccc2; c1cc c(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N; c1ccc( cc1)C(=O)c2ccc(cc2)C[C@H](C(=O)O)N; N[CH ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O; N[C@H ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O |
4-benzoyl-D-phenylalanine |