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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 18801 | AQK | 2 | C7 H14 N2 O4 | InChI=1S/C7H14N2O4/c8-3-1 -2-5(7(12)13)9-4-6(10)11/ h5,9H,1-4,8H2,(H,10,11)(H ,12,13)/t5-/m0/s1; YVSBHPGVGNJMHM-YFKPBYRVSA-N |
NCCC[CH](NCC(O)=O)C(O)=O; NCCC[C@H](NCC( O)=O)C(O)=O; C(CC(C(=O)O)NCC(=O)O)CN; C( C[C@@H](C(=O)O)NCC(=O)O)CN |
(2~{S})-5-azanyl-2-(2-hydroxy-2-oxoethylamino)pentanoic acid |
| 18802 | AQL CHEMBL5437810 |
2 | C30 H29 N O6 | InChI=1S/C30H29NO6/c1-17( 2)6-7-20-25-23(14-21(32)2 8(20)34-5)36-24-15-22-19( 8-11-30(3,4)37-22)29(26(2 4)27(25)33)35-16-18-9-12- 31-13-10-18/h6,8-15,32H,7 ,16H2,1-5H3; REKLCXXJHWMMFP-UHFFFAOYSA-N |
COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccnc c5)c3C(=O)c2c1CC=C(C)C; CC(=CCc1c2c(cc(c 1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O 4)(C)C)C |
8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one |
| 18803 | AQM CHEMBL2403820 ZINC000096273047 |
2 | C36 H43 N11 O2 | InChI=1S/C36H43N11O2/c1-3 6(2,3)31-22-32(47(44-31)2 8-7-5-6-24(37)20-28)43-35 (49)42-26-10-8-25(9-11-26 )41-34-29-21-27(12-13-30( 29)38-23-39-34)40-33(48)1 4-15-46-18-16-45(4)17-19- 46/h5-13,20-23H,14-19,37H 2,1-4H3,(H,40,48)(H,38,39 ,41)(H2,42,43,49); SIXVDPYFTBZLMQ-UHFFFAOYSA-N |
CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c cc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC 6)C; O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)N c4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN (C)CC6; CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc 4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C )cc4)c3c2 |
N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide |
| 18804 | AQN CHEMBL3305895 ZINC000003875860 |
4 | C14 H8 O5 S | InChI=1S/C14H8O5S/c15-13- 9-3-1-2-4-10(9)14(16)12-7 -8(20(17,18)19)5-6-11(12) 13/h1-7H,(H,17,18,19); MMNWSHJJPDXKCH-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 ; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O )O; O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O) c2c3 |
9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
| 18805 | AQO CHEMBL6993 DB03780 ZINC000013514509 |
3 | C8 H7 N3 O | InChI=1S/C8H7N3O/c9-8-10- 6-4-2-1-3-5(6)7(12)11-8/h 1-4H,(H3,9,10,11,12); SDTFBAXSPXZDKC-UHFFFAOYSA-N |
NC1=Nc2ccccc2C(=O)N1; O=C1c2c(N=C(N1)N)c ccc2; c1ccc2c(c1)C(=O)NC(=N2)N |
2-AMINOQUINAZOLIN-4(3H)-ONE |
| 18806 | AQP CHEMBL490984 ZINC000008551576 |
2 | C10 H17 N5 O16 P4 | InChI=1S/C10H17N5O16P4/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(28-10)1 -27-33(21,22)30-35(25,26) 31-34(23,24)29-32(18,19)2 0/h2-4,6-7,10,16-17H,1H2, (H,21,22)(H,23,24)(H,25,2 6)(H2,11,12,13)(H2,18,19, 20)/t4-,6-,7-,10-/m1/s1; WWMWAMFHUSTZTA-KQYNXXCUSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3 OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O )(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[ C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O )O[P@@](=O)(O)OP(=O)(O)O)O)O)N; c1nc(c2c (n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O) OP(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc 12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
ADENOSINE-5'-TETRAPHOSPHATE |
| 18807 | AQQ ZINC000002522560 |
2 | C8 H16 N2 O4 | InChI=1S/C8H16N2O4/c1-5(7 (11)12)10-6(8(13)14)3-2-4 -9/h5-6,10H,2-4,9H2,1H3,( H,11,12)(H,13,14)/t5-,6+/ m1/s1; ZQKXJZFWRBQTIO-RITPCOANSA-N |
C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O; CC(C( =O)O)NC(CCCN)C(=O)O; C[CH](N[CH](CCCN)C( O)=O)C(O)=O; C[C@@H](N[C@@H](CCCN)C(O)=O )C(O)=O |
(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid |
| 18808 | AQR CHEMBL301982 DB18736 ZINC000019795938 |
2 | C29 H38 O4 | InChI=1S/C29H38O4/c1-17-1 8-7-8-21-27(4,19(18)15-20 (30)23(17)31)12-14-29(6)2 2-16-26(3,24(32)33)10-9-2 5(22,2)11-13-28(21,29)5/h 7-8,15,22,31H,9-14,16H2,1 -6H3,(H,32,33)/t22-,25-,2 6-,27+,28-,29+/m1/s1; KQJSQWZMSAGSHN-JJWQIEBTSA-N |
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C 4CC(CC5)(C)C(=O)O)C)C)C)C)O; CC1=C(O)C(= O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H] 5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O; C C1=C(O)C(=O)C=C2C1=CC=C3[C]2(C)CC[C]4(C) [CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; C C1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@ @]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C )C)C)C)O; C1=C2C(C(C)=C(C1=O)O)=CC=C3C4( C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C) C |
(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
| 18809 | AQS | 0 | C20 H25 N3 O4 S | InChI=1S/C20H23N3O4S/c21- 9-3-11-23(12-4-10-22)28(2 6,27)14-7-8-17-18(13-14)2 0(25)16-6-2-1-5-15(16)19( 17)24/h1-2,5-8,13H,3-4,9- 12,21-22H2/p+2; HUHBNNVFLMYFIE-UHFFFAOYSA-P |
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N (CCC[NH3+])CCC[NH3+]; O=S(=O)(N(CCC[NH3+ ])CCC[NH3+])c3ccc2C(=O)c1c(cccc1)C(=O)c2 c3; [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1cc c2C(=O)c3ccccc3C(=O)c2c1 |
N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE |
| 18810 | AQT | 2 | C25 H26 Cl N3 O | InChI=1S/C25H26ClN3O/c1-3 -18-6-4-5-7-20(18)21-10-8 -17(14-22(21)26)16-27-13- 12-25-28-23-11-9-19(30-2) 15-24(23)29-25/h4-11,14-1 5,27H,3,12-13,16H2,1-2H3, (H,28,29); AJVQLZOVUZQUSB-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3 )cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH] c4ccc(cc4n3)OC |
~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine |
| 18811 | AQU CHEMBL2403816 ZINC000095920969 |
2 | C28 H28 N8 O | InChI=1S/C28H28N8O/c1-28( 2,3)24-16-25(36(35-24)21- 8-6-7-18(29)15-21)34-27(3 7)33-20-13-11-19(12-14-20 )32-26-22-9-4-5-10-23(22) 30-17-31-26/h4-17H,29H2,1 -3H3,(H,30,31,32)(H2,33,3 4,37); SHTNULLAAVPXRC-UHFFFAOYSA-N |
CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c cc(cc3)Nc4c5ccccc5ncn4; O=C(Nc3ccc(Nc2nc nc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C) (C)C; CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4 ccccc34)cc2)n(n1)c5cccc(N)c5 |
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea |
| 18812 | AQV ZINC000001208429 |
16 | C22 H22 N2 O3 | InChI=1S/C22H22N2O3/c1-14 -12-22(2,3)24(18-11-7-6-8 -15(14)18)19(25)13-23-20( 26)16-9-4-5-10-17(16)21(2 3)27/h4-11,14H,12-13H2,1- 3H3/t14-/m0/s1; KDDHBJICVBONAX-AWEZNQCLSA-N |
CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C 3=O)(C)C; c12c(cccc1)C(N(C2=O)CC(N3c4c(C (CC3(C)C)C)cccc4)=O)=O; C[C@H]1CC(N(c2c1 cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C; C[ C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O )c4ccccc14; C[CH]1CC(C)(C)N(C(=O)CN2C(=O )c3ccccc3C2=O)c4ccccc14 |
2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione |
| 18813 | AQW | 2 | C24 H23 Cl2 N3 | InChI=1S/C24H23Cl2N3/c1-2 -17-5-3-4-6-19(17)20-9-7- 16(13-21(20)26)15-27-12-1 1-24-28-22-10-8-18(25)14- 23(22)29-24/h3-10,13-14,2 7H,2,11-12,15H2,1H3,(H,28 ,29); ISTYBCLBNDHDNJ-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc 4n3)Cl; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc( Cl)cc4n3)cc2Cl |
2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine |
| 18814 | AQX CHEMBL1476011 ZINC000002457639 |
4 | C19 H13 Br F N5 O2 S | InChI=1S/C19H13BrFN5O2S/c 20-11-1-5-13(6-2-11)23-16 (27)10-29-19-24-17-15(18( 28)25-19)9-22-26(17)14-7- 3-12(21)4-8-14/h1-9H,10H2 ,(H,23,27)(H,24,25,28); VCFXXKDAPCCCGQ-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F )C(=O)N2)Br; Fc1ccc(cc1)n2ncc3C(=O)NC(=N c23)SCC(=O)Nc4ccc(Br)cc4; Brc1ccc(cc1)NC (=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1 |
N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide |
| 18815 | AQY CHEMBL4224940 |
1 | C25 H19 F N6 O2 | InChI=1S/C25H19FN6O2/c1-1 5-12-17(5-6-20(15)26)23-2 4(32-22(30-23)4-3-9-28-32 )18-7-10-27-21(14-18)29-2 5(33)19-8-11-31(34)16(2)1 3-19/h3-14H,1-2H3,(H,27,2 9,33); RNPHICWBCUQEML-UHFFFAOYSA-N |
Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)N C(=O)c5cc[n+](c(c5)C)[O-]; Cc1cc(ccc1F)c 2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c (C)c5)c4; c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2 cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5 |
N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide |
| 18816 | AQZ CHEMBL184659 ZINC000016051808 |
2 | C32 H37 N7 O4 | InChI=1S/C32H37N7O4/c1-22 -5-6-24(36-32(40)23-7-8-3 3-30(17-23)39-12-14-42-15 -13-39)18-26(22)37-31-25- 19-29(43-16-11-38-9-3-4-1 0-38)28(41-2)20-27(25)34- 21-35-31/h5-8,17-21H,3-4, 9-16H2,1-2H3,(H,36,40)(H, 34,35,37); LGTPGGBSDIEHKM-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC 4)NC(=O)c5ccnc(c5)N6CCOCC6; COc1cc2ncnc( Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2c c1OCCN6CCCC6; O=C(Nc4ccc(c(Nc3ncnc2c3cc( OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOC C6 |
N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE |
| 18817 | AR | 66 | Ar | InChI=1S/Ar; XKRFYHLGVUSROY-UHFFFAOYSA-N |
[Ar] | ARGON |
| 18818 | AR0 | 0 | C14 H25 N5 O3 | InChI=1S/C14H23N5O3/c15-1 1(2-1-5-18-14(16)17)12(20 )9-19-6-3-10(4-7-19)8-13( 21)22/h3-4,6-7,11-12,20H, 1-2,5,8-9,15H2,(H4-,16,17 ,18,21,22)/p+2/t11-,12+/m 0/s1; IANDEMWLHCVUSG-NWDGAFQWSA-P |
c1c[n+](ccc1CC(=O)O)CC(C(CCCNC(=[NH2+])N )N)O; O=C(O)Cc1cc[n+](cc1)CC(O)C(N)CCCNC (=[NH2+])\N; c1c[n+](ccc1CC(=O)O)C[C@H]( [C@H](CCCNC(=[NH2+])N)N)O; N[C@@H](CCCNC (N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1 ; N[CH](CCCNC(N)=[NH2+])[CH](O)C[n+]1ccc (CC(O)=O)cc1 |
4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol |
| 18819 | AR1 | 0 | C20 H28 N11 O4 | InChI=1S/C20H27N11O4/c1-2 8(2)7-6-21-18(33)15-24-13 (9-30(15)4)26-20(35)17-25 -14(10-31(17)5)27-19(34)1 6-23-12(22-11-32)8-29(16) 3/h8-11H,6-7H2,1-5H3,(H,2 1,33)(H,22,32)(H,26,35)(H ,27,34)/p+1; PFRKDKQPQSBYQX-UHFFFAOYSA-O |
Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3 )C(=O)NCC[NH+](C)C)C)C)NC=O; O=C(c1nc(NC =O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C )C)n(c2)C)n(c3)C; Cn1cc(NC=O)nc1C(=O)Nc2 cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+ ](C)C |
(2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM; TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144 |
| 18820 | AR2 ZINC000034931328 |
0 | C14 H17 N5 O3 S | InChI=1S/C14H17N5O3S/c15- 8(2-1-5-18-14(16)17)11(20 )12-19-9-4-3-7(13(21)22)6 -10(9)23-12/h3-4,6,8H,1-2 ,5,15H2,(H,21,22)(H4,16,1 7,18)/t8-/m0/s1; FNGTVLJWXRDWAE-QMMMGPOBSA-N |
N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C (O)=O; O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCC NC(=[N@H])N; c1cc2c(cc1C(=O)O)sc(n2)C(=O )C(CCCNC(=N)N)N; [H]/N=C(\N)/NCCC[C@@H]( C(=O)c1nc2ccc(cc2s1)C(=O)O)N; N[CH](CCCN C(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O |
ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID |
| 18821 | AR3 CHEMBL803 DB00987 ZINC000003795098 |
2 | C9 H13 N3 O5 | InChI=1S/C9H13N3O5/c10-5- 1-2-12(9(16)11-5)8-7(15)6 (14)4(3-13)17-8/h1-2,4,6- 8,13-15H,3H2,(H2,10,11,16 )/t4-,6-,7+,8-/m1/s1; UHDGCWIWMRVCDJ-CCXZUQQUSA-N |
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H ](O2)CO)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH] (CO)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@ H]2O[C@H](CO)[C@@H](O)[C@@H]2O; O=C1N=C( N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N )C2C(C(C(O2)CO)O)O |
CYTARABINE; 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C |
| 18822 | AR4 DB03371 |
0 | C10 H16 F N O8 | InChI=1S/C10H16FNO8/c11-1 0(18)7(15)5(3-13)19-9(10) 20-6(14)2-1-4(12)8(16)17/ h4-5,7,9,13,15,18H,1-3,12 H2,(H,16,17)/t4-,5+,7+,9+ ,10+/m0/s1; DAZJIIGIBQQBAL-WLUSSPCKSA-N |
C(CC(=O)OC1C(C(C(O1)CO)O)(O)F)C(C(=O)O)N ; O=C(OC1OC(C(O)C1(F)O)CO)CCC(C(=O)O)N; N[C@@H](CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O )[C@]1(O)F)C(O)=O; N[CH](CCC(=O)O[CH]1O[ CH](CO)[CH](O)[C]1(O)F)C(O)=O |
2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid; MODIFIED RIBOSYLATED GLUTAMYL ESTER |
| 18823 | AR5 CHEMBL1229088 ZINC000001576309 |
4 | C11 H22 N4 O4 | InChI=1S/C11H22N4O4/c1-11 (2,3)19-10(18)15-7(8(16)1 7)5-4-6-14-9(12)13/h7H,4- 6H2,1-3H3,(H,15,18)(H,16, 17)(H4,12,13,14)/t7-/m0/s 1; HSQIYOPBCOPMSS-ZETCQYMHSA-N |
[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)OC(C )(C)C; CC(C)(C)OC(=O)N[CH](CCCNC(N)=N)C( O)=O; CC(C)(C)OC(=O)NC(CCCNC(=N)N)C(=O)O ; CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=N)C(O)= O; O=C(NC(CCCN\C(=N)N)C(=O)O)OC(C)(C)C |
N~2~-(tert-butoxycarbonyl)-L-arginine |
| 18824 | AR6 DB02059 ZINC000014880207 |
376 | C15 H23 N5 O14 P2 | InChI=1S/C15H23N5O14P2/c1 6-12-7-13(18-3-17-12)20(4 -19-7)14-10(23)8(21)5(32- 14)1-30-35(26,27)34-36(28 ,29)31-2-6-9(22)11(24)15( 25)33-6/h3-6,8-11,14-15,2 1-25H,1-2H2,(H,26,27)(H,2 8,29)(H2,16,17,18)/t5-,6- ,8-,9-,10-,11-,14-,15+/m1 /s1; SRNWOUGRCWSEMX-ZQSHOCFMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N; c1nc(c 2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H] ([C@H](O4)O)O)O)O)O)N; O=P(OCC3OC(n1c2nc nc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(O) C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[ C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O; Nc1ncn c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O) (=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O) [CH]3O |
[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE; Adenosine-5-Diphosphoribose |
| 18825 | AR7 | 0 | C6 H17 N4 O2 | InChI=1S/C6H16N4O2/c7-4(5 (11)12)2-1-3-10-6(8)9/h4- 5,11-12H,1-3,7H2,(H4,8,9, 10)/p+1/t4-/m0/s1; GJQTZIGWTNAHJO-BYPYZUCNSA-O |
N[CH](CCCNC(N)=[NH2+])C(O)O; OC(O)C(N)CC CN\C(=[NH2+])N; N[C@@H](CCCNC(N)=[NH2+]) C(O)O; C(CC(C(O)O)N)CNC(=[NH2+])N; C(C[C @@H](C(O)O)N)CNC(=[NH2+])N |
amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium |
| 18826 | AR8 | 1 | C37 H60 N8 O19 | InChI=1S/C37H58N8O19/c46- 34(47)7-6-32(36(50)51)40- 37(52)39-31(35(48)49)3-1- 2-9-43-26-28(41-42-43)27- 64-24-23-63-22-21-62-20-1 9-61-18-17-60-16-15-59-14 -13-58-12-11-57-10-8-38-3 0-5-4-29(44(53)54)25-33(3 0)45(55)56/h4-5,25-26,31- 32,38H,1-3,6-24,27H2,(H5- 2,39,40,46,47,48,49,50,51 ,52,53,54,55,56)/p+2/t31- ,32-/m0/s1; DIUDJPQWCLVKSG-ACHIHNKUSA-P |
OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOC COCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[ N+](O)=O)nn1)C(O)=O)C(O)=O; OC(=O)CC[C@H ](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOC COCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O) nn1)C(O)=O)C(O)=O; c1cc(c(cc1[N+](=O)O)[ N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn( nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O) O; c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCO CCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C (=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C (O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOC COCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)O)cc2[ N+](=O)O)CCC(=O)O |
N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC ACID |
| 18827 | AR9 CHEMBL490304 ZINC000039148482 |
6 | C24 H45 N3 O4 | InChI=1S/C24H45N3O4/c1-5- 6-14-25-23(30)18(3)16-21( 28)20-15-17(2)12-10-8-7-9 -11-13-22(29)26-19(4)24(3 1)27-20/h17-21,28H,5-16H2 ,1-4H3,(H,25,30)(H,26,29) (H,27,31)/t17-,18-,19+,20 +,21+/m1/s1; ZUIGWVKXPZANDI-MJCUULBUSA-N |
O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCC CCC(C)C1)C; CCCCNC(=O)[CH](C)C[CH](O)[CH ]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1; C CCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H]( CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O; CCCCNC (=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCC CCCCC(=O)N[C@@H](C)C(=O)N1; CCCCNC(=O)C( C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O |
(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide; (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide |
| 18828 | ARA CHEMBL505348 ZINC000001532575 |
32 | C5 H10 O5 | InChI=1S/C5H10O5/c6-2-1-1 0-5(9)4(8)3(2)7/h2-9H,1H2 /t2-,3-,4+,5+/m0/s1; SRBFZHDQGSBBOR-QMKXCQHVSA-N |
C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C @H]([C@@H](O1)O)O)O)O; O[C@H]1CO[C@@H](O )[C@H](O)[C@H]1O; O[CH]1CO[CH](O)[CH](O) [CH]1O; OC1C(O)COC(O)C1O |
alpha-L-arabinopyranose; alpha-L-arabinose; L-arabinose; arabinose |
| 18829 | ARB DB03246 ZINC000003860202 |
18 | C5 H10 O5 | InChI=1S/C5H10O5/c6-2-1-1 0-5(9)4(8)3(2)7/h2-9H,1H2 /t2-,3-,4+,5-/m0/s1; SRBFZHDQGSBBOR-KLVWXMOXSA-N |
C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C @H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH ](O)[CH]1O; O[C@H]1CO[C@H](O)[C@H](O)[C@ H]1O; OC1C(O)COC(O)C1O |
beta-L-arabinopyranose; beta-L-arabinose; L-arabinose; arabinose |
| 18830 | ARC DB01637 ZINC000005962605 |
14 | C20 H42 O | InChI=1S/C20H42O/c1-17(2) 9-6-10-18(3)11-7-12-19(4) 13-8-14-20(5)15-16-21/h17 -21H,6-16H2,1-5H3/t18-,19 -,20-/m0/s1; AJAKLDUGVSKVDG-UFYCRDLUSA-N |
CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO; OCCC(CCCC(CCCC(C)CCCC(C)C)C)C; CC(C)CCCC (C)CCCC(C)CCCC(C)CCO; CC(C)CCC[C@H](C)CC C[C@H](C)CCC[C@H](C)CCO |
3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL |
| 18831 | ARD CHEMBL263850 ZINC000263621026 |
4 | C55 H81 N O12 S | InChI=1S/C55H81NO12S/c1-3 2-16-12-11-13-17-33(2)42( 48-24-20-39(8)69-48)30-41 -22-19-38(7)55(64,68-41)5 2(61)53(62)56-25-15-14-18 -43(56)54(63)67-46(35(4)2 8-40-21-23-44(57)47(29-40 )65-9)31-45(58)34(3)27-37 (6)50(60)51(66-10)49(59)3 6(5)26-32/h11-13,16-17,20 ,24,27,32,34-36,38,40-44, 46-47,50-51,57,60,64H,14- 15,18-19,21-23,25-26,28-3 1H2,1-10H3/b13-11+,16-12+ ,33-17+,37-27+/t32-,34-,3 5-,36-,38-,40+,41+,42-,43 +,44-,46+,47-,50-,51+,55- /m1/s1; SDSGJAIFUCCAOV-MSLSVLDMSA-N |
Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@]( O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](C C(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H ](C[C@@H](\C=C\C=C\C=C2/C)C)C)OC)O)/C)C) [C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O )C; O=C2C(=O)C5(OC(CC(c1sc(cc1)C)C(=CC=C C=CC(C)CC(C(=O)C(OC)C(O)C(=CC(C(=O)CC(OC (=O)C3N2CCCC3)C(C)CC4CCC(O)C(OC)C4)C)C)C )C)CCC5C)O; CO[CH]1C[CH](CC[CH]1O)C[CH]( C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[ CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[ CH]4C(=O)O2)c5sc(C)cc5; Cc1ccc(s1)C2CC3C CC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)OC(CC(=O )C(C=C(C(C(C(=O)C(CC(C=CC=CC=C2C)C)C)OC) O)C)C)C(C)CC5CCC(C(C5)OC)O)O)C; CO[C@@H] 1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(= O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(= O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@@H ](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C( =O)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5 |
C15-(R)-METHYLTHIENYL RAPAMYCIN; RAPAMYCIN IMMUNOSUPPRESSANT DRUG |
| 18832 | ARE DB04453 ZINC000263620623 |
6 | C31 H53 N O23 | InChI=1S/C31H53NO23/c1-7- 13(16(39)22(45)29(49-7)54 -26-11(5-35)50-28(48)21(4 4)19(26)42)32-9-2-8(3-33) 25(18(41)14(9)37)53-31-24 (47)20(43)27(12(6-36)52-3 1)55-30-23(46)17(40)15(38 )10(4-34)51-30/h2,7,9-48H ,3-6H2,1H3/t7-,9+,10-,11- ,12-,13-,14+,15-,16+,17+, 18-,19-,20-,21-,22-,23-,2 4-,25-,26-,27-,28+,29-,30 -,31-/m1/s1; JUCZMZWYUIRMPL-NPPSNIQKSA-N |
C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO) [CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO) [CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH]( O)[CH]3O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O) O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4) CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO; C[C@@H ]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C @H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[ C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4 [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5 [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O) O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H ](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O )[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@ H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[ C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[ C@H]3O; O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O )OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC (CO)C(O)C(O)C4O)C(O)C5O)CO |
ACARBOSE DERIVED PENTASACCHARIDE; 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE |
| 18833 | ARF CHEMBL266160 |
68 | C H3 N O | InChI=1S/CH3NO/c2-1-3/h1H ,(H2,2,3); ZHNUHDYFZUAESO-UHFFFAOYSA-N |
C(=O)N; NC=O; O=CN | FORMAMIDE |
| 18834 | ARG | 600 | 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-/m0/s1; ODKSFYDXXFIFQN-BYPYZUCNSA-O |
C(CC(C(=O)O)N)CNC(=[NH2+])N; N[C@@H](CCC NC(N)=[NH2+])C(O)=O; C(C[C@@H](C(=O)O)N) CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH2+])C(O )=O; O=C(O)C(N)CCCN\C(=[NH2+])N |
ARGININE |
| 18835 | ARH | 8 | C19 H18 N2 O3 | InChI=1S/C19H18N2O3/c1-11 -9-21(11)14-8-15(23)18-16 (19(14)24)13(10-22)17(20( 18)2)12-6-4-3-5-7-12/h3-8 ,11,22H,9-10H2,1-2H3/t11- ,21+/m1/s1; RQFCSAVLOHDQNB-FIKIJFGZSA-N |
CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C 2=O; C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4) c(CO)c3C2=O; C[C@@H]1C[N@@]1C2=CC(=O)c3c (c(c(n3C)c4ccccc4)CO)C2=O; C[C@@H]1CN1C2 =CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O; O=C 3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C) CO)C |
3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE; ARH019 |
| 18836 | ARI | 0 | C8 H14 O4 | InChI=1S/C8H14O4/c1-5-7(1 2-6(2)9)3-4-8(10)11-5/h5, 7-8,10H,3-4H2,1-2H3/t5-,7 -,8-/m1/s1; NNWBJOVUTCFRGH-LPBLVHEISA-N |
C[C@@H]1[C@@H](CC[C@@H](O1)O)OC(=O)C; C[ CH]1O[CH](O)CC[CH]1OC(C)=O; CC1C(CCC(O1) O)OC(=O)C; O=C(OC1C(OC(O)CC1)C)C; C[C@H] 1O[C@@H](O)CC[C@H]1OC(C)=O |
(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate; [O4]-ACETOXY-2,3-DIDEOXYFUCOSE |
| 18837 | ARJ ZINC000005941131 |
6 | C11 H13 N5 O3 | InChI=1S/C11H13N5O3/c12-1 0-7-11(14-3-13-10)16(4-15 -7)6-1-5(2-17)8(18)9(6)19 /h3-6,9,17,19H,1-2H2,(H2, 12,13,14)/t5-,6-,9+/m1/s1; CWNCBQJCRSRXGI-KCRUCZTKSA-N |
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)C(=O)[C @H]3O; O=C3C(O)C(n1c2ncnc(c2nc1)N)CC3CO; c1nc(c2c(n1)n(cn2)C3CC(C(=O)C3O)CO)N; N c1ncnc2n(cnc12)[CH]3C[CH](CO)C(=O)[CH]3O ; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H](C(=O) [C@H]3O)CO)N |
(2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone; 3'-keto-aristeromycin |
| 18838 | ARK | 1 | C25 H36 N8 O13 | InChI=1S/C25H34N8O13/c34- 22(35)7-6-20(24(38)39)28- 25(40)27-19(23(36)37)3-1- 2-9-31-14-16(29-30-31)15- 46-12-11-45-10-8-26-18-5- 4-17(32(41)42)13-21(18)33 (43)44/h4-5,13-14,19-20,2 6H,1-3,6-12,15H2,(H5-2,27 ,28,34,35,36,37,38,39,40, 41,42,43,44)/p+2/t19-,20- /m0/s1; LUGMXXDMBWQRGS-PMACEKPBSA-P |
c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2 cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C( =O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc( COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1 )C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O) CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2 [N+](=O)O)CCC(=O)O; c1cc(c(cc1[N+](=O)O) [N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C( =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; OC(= O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCC Nc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O )C(O)=O |
N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID |
| 18839 | ARL CHEMBL89241 DB05785 |
1 | C23 H32 O2 | InChI=1S/C23H32O2/c1-16(1 2-21(24)25)10-9-11-17(2)1 8-13-19(22(3,4)5)15-20(14 -18)23(6,7)8/h9-15H,1-8H3 ,(H,24,25)/b10-9+,16-12+, 17-11+; JMPZTWDLOGTBPM-OUQSKUGOSA-N |
C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C( C)(C)C)C(C)(C)C; CC(=CC(=O)O)C=CC=C(C)c1 cc(cc(c1)C(C)(C)C)C(C)(C)C; CC(C=CC=C(C) c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O; C C(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C )C)=C\C(O)=O; O=C(O)\C=C(\C=C\C=C(\c1cc( cc(c1)C(C)(C)C)C(C)(C)C)C)C |
7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID |
| 18840 | ARM ZINC000006363629 |
0 | C7 H16 N4 O | InChI=1S/C7H16N4O/c1-5(12 )6(8)3-2-4-11-7(9)10/h6H, 2-4,8H2,1H3,(H4,9,10,11)/ t6-/m0/s1; GCCQNSQKSSOQIR-LURJTMIESA-N |
CC(=O)C(CCCNC(=N)N)N; CC(=O)[CH](N)CCCNC (N)=N; O=C(C)C(N)CCCNC(=[N@H])N; CC(=O)[ C@H](CCCNC(=N)N)N; CC(=O)[C@@H](N)CCCNC( N)=N |
DEOXY-METHYL-ARGININE |
| 18841 | ARN | 0 | C5 H9 N O | InChI=1S/C5H9NO/c6-4-2-1- 3-5-7/h4-6H,1-3H2; UWHJGSVKWBLVLI-UHFFFAOYSA-N |
O=CCCCC=[N@H]; C(CC=N)CC=O; N=CCCCC=O | 1-IMINO-5-PENTANONE |
| 18842 | ARO | 0 | C6 H15 N4 O3 | InChI=1S/C6H14N4O3/c7-4(5 (12)13)1-3(11)2-10-6(8)9/ h3-4,11H,1-2,7H2,(H,12,13 )(H4,8,9,10)/p+1/t3-,4+/m 1/s1; OPCBKDJCJYBGTQ-DMTCNVIQSA-O |
C(C(CNC(=[NH2+])N)O)C(C(=O)O)N; C([C@H]( CNC(=[NH2+])N)O)[C@@H](C(=O)O)N; N[CH](C [CH](O)CNC(N)=[NH2+])C(O)=O; O=C(O)C(N)C C(O)CNC(\N)=[NH2+]; N[C@@H](C[C@@H](O)CN C(N)=[NH2+])C(O)=O |
C-GAMMA-HYDROXY ARGININE |
| 18843 | ARP DB02765 ZINC000002046906 |
2 | C8 H11 N5 O | InChI=1S/C8H11N5O/c1-5(14 )2-13-4-12-6-7(9)10-3-11- 8(6)13/h3-5,14H,2H2,1H3,( H2,9,10,11)/t5-/m1/s1; MJZYTEBKXLVLMY-RXMQYKEDSA-N |
C[CH](O)Cn1cnc2c(N)ncnc12; C[C@@H](O)Cn1 cnc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[ C@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1) CC(O)C)N |
9-HYDROXYPROPYLADENINE, R-ISOMER |
| 18844 | ARQ ZINC000257842732 |
2 | C30 H38 N3 O4 | InChI=1S/C30H37N3O4/c1-30 (2,3)37-29(36)31-26(20-23 -14-8-5-9-15-23)27(34)22- 33(4,21-24-16-10-6-11-17- 24)32-28(35)25-18-12-7-13 -19-25/h5-19,26-27,34H,20 -22H2,1-4H3,(H-,31,32,35, 36)/p+1/t26-,27-,33+/m0/s 1; KTCIZECZUWZDHY-ZTMGNVKNSA-O |
O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC( =O)c2ccccc2)(Cc3ccccc3)C; CC(C)(C)OC(=O) NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O) c3ccccc3)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc cc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3c cccc3)O; CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[ CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]( O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3 |
BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM |
| 18845 | ARR CHEMBL293212 DB03449 ZINC000001895591 |
3 | C20 H20 Cl N3 S | InChI=1S/C20H20ClN3S/c21- 17-4-1-3-16(13-17)14-23-1 1-10-15-6-8-18(9-7-15)24- 20(22)19-5-2-12-25-19/h1- 9,12-13,23H,10-11,14H2,(H 2,22,24); ZZVGLDBDDYESAB-UHFFFAOYSA-N |
[H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3) Cl; Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sc cc2)cc3; [H]/N=C(/c1cccs1)\Nc2ccc(cc2)CC NCc3cccc(c3)Cl; Clc1cccc(CNCCc2ccc(NC(=N )c3sccc3)cc2)c1 |
N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE; N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE |
| 18846 | ARS CHEMBL1231052 |
13 | As | InChI=1S/AsH3/h1H3; RBFQJDQYXXHULB-UHFFFAOYSA-N |
[As]; [AsH3] | ARSENIC |
| 18847 | ART | 22 | As O4 | InChI=1S/AsH3O4/c2-1(3,4) 5/h(H3,2,3,4,5)/p-3; DJHGAFSJWGLOIV-UHFFFAOYSA-K |
[O-][As](=O)([O-])[O-]; [O-][As]([O-])([ O-])=O |
ARSENATE |
| 18848 | ARU CHEMBL1206141 ZINC000004475072 |
1 | C15 H24 Br2 N5 O12 P3 | InChI=1S/C15H24Br2N5O12P3 /c1-3-21(4-2)12-9-13(19-6 -18-12)22(7-20-9)14-11(24 )10(23)8(33-14)5-32-37(30 ,31)34-36(28,29)15(16,17) 35(25,26)27/h6-8,10-11,14 ,23-24H,3-5H2,1-2H3,(H,28 ,29)(H,30,31)(H2,25,26,27 )/t8-,10-,11-,14-/m1/s1; ILXFKEOLRYLPJG-IDTAVKCVSA-N |
CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P ](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O) [C@@H](O)[C@H]3O; CCN(CC)c1c2c(ncn1)n(cn 2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O) O)(Br)Br)O)O)O; CCN(CC)c1c2c(ncn1)n(cn2) [C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O) (O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O; CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O )(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH ](O)[CH]3O |
5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine; ARL 67156 |
| 18849 | ARV DB03892 |
2 | C9 H19 N4 O2 | InChI=1S/C9H18N4O2/c1-2-5 -12-9(11)13-6-3-4-7(10)8( 14)15/h2,7H,1,3-6,10H2,(H ,14,15)(H3,11,12,13)/p+1/ t7-/m0/s1; ZPQWZDPOLXVMOU-ZETCQYMHSA-O |
C=CC[NH+]=C(N)NCCCC(C(=O)O)N; N[CH](CCCN C(N)=[NH+]CC=C)C(O)=O; C=CC\[NH+]=C(\N)/ NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(N)=[N H+]CC=C)C(O)=O; O=C(O)C(N)CCCN\C(=[NH+]/ C\C=C)N |
5-N-ALLYL-ARGININE |
| 18850 | ARW ZINC000002563260 |
4 | C6 H12 O5 | InChI=1S/C6H12O5/c1-10-6- 5(9)4(8)3(7)2-11-6/h3-9H, 2H2,1H3/t3-,4-,5+,6-/m1/s 1; ZBDGHWFPLXXWRD-ARQDHWQXSA-N |
OC1C(O)C(O)COC1OC; COC1C(C(C(CO1)O)O)O; CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O; C O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O; CO [CH]1OC[CH](O)[CH](O)[CH]1O |
methyl beta-D-arabinopyranoside; methyl beta-D-arabinoside; methyl D-arabinoside; methyl arabinoside |
| 18851 | ARX CHEMBL450179 ZINC000049841176 |
2 | C28 H47 N15 O7 | InChI=1S/C28H47N15O7/c29- 21-17-23(39-12-38-21)43(1 3-40-17)26-19(46)18(45)20 (50-26)25(49)35-9-3-1-2-8 -16(44)41-15(7-5-11-37-28 (33)34)24(48)42-14(22(30) 47)6-4-10-36-27(31)32/h12 -15,18-20,26,45-46H,1-11H 2,(H2,30,47)(H,35,49)(H,4 1,44)(H,42,48)(H2,29,38,3 9)(H4,31,32,36)(H4,33,34, 37)/t14-,15-,18+,19-,20+, 26-/m1/s1; KFJBBCJEBVHMMY-KRNUZZCISA-N |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3 OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H] )N)CCCNC(=[N@H])N; NC(=N)NCCC[C@@H](NC(= O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23)C(N)=O; NC(=N)NCCC[CH](NC(=O)[CH](CC CNC(N)=N)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH ](O)[CH]1O)n2cnc3c(N)ncnc23)C(N)=O; c1nc (c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O )NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N )O)O)N |
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide; ARC-1034 |
| 18852 | ARZ | 2 | C13 H18 N4 O3 S2 | InChI=1S/C13H18N4O3S2/c14 -22(19,20)12-17-16-11(21- 12)15-10(18)13-4-7-1-8(5- 13)3-9(2-7)6-13/h7-9H,1-6 H2,(H2,14,19,20)(H,15,16, 18)/t7-,8+,9-,13-; NBKDQESIWDNDOT-LZFPZTGBSA-N |
N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]( [CH2]C([CH2]4)C2)C3)nn1; C1C2CC3CC1CC(C2 )(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N; O=S(=O)( c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N |
(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide; 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide |
| 18853 | AS | 2 | C10 H14 N5 O5 P S | InChI=1S/C10H14N5O5PS/c11 -9-8-10(13-3-12-9)15(4-14 -8)7-1-5(16)6(20-7)2-19-2 1(17,18)22/h3-7,16H,1-2H2 ,(H2,11,12,13)(H2,17,18,2 2)/t5-,6+,7+/m0/s1; ULJYSQHUKIZEGB-RRKCRQDMSA-N |
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O) O)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@ H](O3)COP(=S)(O)O)O)N; Nc1ncnc2n(cnc12)[ C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3; S =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O; Nc 1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O) (O)=S)O3 |
2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE |
| 18854 | AS0 CHEMBL267431 DB06680 ZINC000003936191 |
4 | C28 H35 N O4 | InChI=1S/C28H35NO4/c1-27- 15-24(19-6-4-18(5-7-19)16 -29-31)26-22-11-9-21(30)1 4-20(22)8-10-23(26)25(27) 12-13-28(27,33-3)17-32-2/ h4-7,14,16,23-25,31H,8-13 ,15,17H2,1-3H3/b29-16+/t2 3-,24+,25-,27-,28+/m0/s1; GJMNAFGEUJBOCE-MEQIQULJSA-N |
C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[ C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O; C OC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4= C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC; O= C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2 (OC)COC)C3CC4)C)CC5; CC12CC(C3=C4CCC(=O) C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO; CO C[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH] (C[C]12C)c5ccc(cc5)C=NO)OC |
4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME |
| 18855 | AS1 ZINC000001529646 |
36 | C10 H18 N4 O6 | InChI=1S/C10H18N4O6/c11-5 (8(17)18)2-1-3-13-10(12)1 4-6(9(19)20)4-7(15)16/h5- 6H,1-4,11H2,(H,15,16)(H,1 7,18)(H,19,20)(H3,12,13,1 4)/t5-,6-/m0/s1; KDZOASGQNOPSCU-WDSKDSINSA-N |
N[CH](CCCN=C(N)N[CH](CC(O)=O)C(O)=O)C(O) =O; N[C@@H](CCCN=C(N)N[C@@H](CC(O)=O)C(O )=O)C(O)=O; C(C[C@@H](C(=O)O)N)C/N=C(\N) /N[C@@H](CC(=O)O)C(=O)O; C(CC(C(=O)O)N)C N=C(N)NC(CC(=O)O)C(=O)O |
ARGININOSUCCINATE |
| 18856 | AS2 DB04498 ZINC000003870023 |
4 | C4 H7 N O3 | InChI=1S/C4H7NO3/c5-3(1-2 -6)4(7)8/h2-3H,1,5H2,(H,7 ,8)/t3-/m1/s1; HOSWPDPVFBCLSY-GSVOUGTGSA-N |
C(C=O)C(C(=O)O)N; N[CH](CC=O)C(O)=O; C(C =O)[C@H](C(=O)O)N; O=CCC(N)C(=O)O; N[C@H ](CC=O)C(O)=O |
(2R)-2-AMINO-4-OXOBUTANOIC ACID; ASPARTATE SEMIALDEHYDE |
| 18857 | AS3 CHEMBL302657 |
2 | C9 H14 N2 | InChI=1S/C9H14N2/c1-3-4-8 -5-7(2)6-9(10)11-8/h5-6H, 3-4H2,1-2H3,(H2,10,11); QGCCHDIBMYPTPX-UHFFFAOYSA-N |
CCCc1cc(cc(n1)N)C; n1c(cc(cc1N)C)CCC; CC Cc1cc(C)cc(N)n1 |
4-METHYL-6-PROPYLPYRIDIN-2-AMINE |
| 18858 | AS4 CHEMBL273453 DB04630 ZINC000003833824 |
3 | C21 H28 O5 | InChI=1S/C21H28O5/c1-20-7 -6-13(24)8-12(20)2-3-14-1 5-4-5-16(18(26)10-22)21(1 5,11-23)9-17(25)19(14)20/ h8,11,14-17,19,22,25H,2-7 ,9-10H2,1H3/t14-,15-,16+, 17-,19+,20-,21+/m0/s1; PQSUYGKTWSAVDQ-ZVIOFETBSA-N |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO )C=O)O; C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H ]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C= O)O; C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC [C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O ; O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1 )CCC4C2CC3)C; C[C]12CCC(=O)C=C1CC[CH]3[C H]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C= O |
ALDOSTERONE; (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL |
| 18859 | AS6 CHEMBL1738764 ZINC000066167000 |
1 | C26 H33 N5 O4 S | InChI=1S/C26H33N5O4S/c1-1 8(2)31(24-13-20(17-32)6-5 -19(24)3)25-7-8-27-26(29- 25)28-21-14-22(30-9-11-35 -12-10-30)16-23(15-21)36( 4,33)34/h5-8,13-16,18,32H ,9-12,17H2,1-4H3,(H,27,28 ,29); AAXNCGQOXAXDOW-UHFFFAOYSA-N |
Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)( =O)C)N4CCOCC4)C(C)C)CO; CC(C)N(c1ccnc(Nc 2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc( CO)ccc4C; O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(c cc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C |
{4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL |
| 18860 | AS7 ZINC000098208675 |
0 | C12 H13 N3 O3 | InChI=1S/C12H13N3O3/c13-6 -8-1-3-9(4-2-8)7-15-11(16 )5-10(14)12(17)18/h1-4,10 H,5,7,14H2,(H,15,16)(H,17 ,18)/t10-/m0/s1; ZRGFVKOBJUGWGG-JTQLQIEISA-N |
c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N; c1cc(cc c1CNC(=O)C[C@@H](C(=O)O)N)C#N; N[C@@H](C C(=O)NCc1ccc(cc1)C#N)C(O)=O; N[CH](CC(=O )NCc1ccc(cc1)C#N)C(O)=O; O=C(O)C(N)CC(=O )NCc1ccc(C#N)cc1 |
N4-(4-cyanobenzyl)-L-asparagine |
| 18861 | AS8 | 1 | C2 H4 O5 S | InChI=1S/C2H4O5S/c1-2(3)7 -8(4,5)6/h1H3,(H,4,5,6); HZWXJJCSDBQVLF-UHFFFAOYSA-N |
CC(=O)O[S](O)(=O)=O; CC(=O)OS(=O)(=O)O | ACETYLSULFATE; SULFO ETHANOATE |
| 18862 | AS9 ZINC000058631951 |
10 | C5 H10 N O6 P | InChI=1S/C5H10NO6P/c1-13( 11,12)6-3(5(9)10)2-4(7)8/ h3H,2H2,1H3,(H,7,8)(H,9,1 0)(H2,6,11,12)/t3-/m0/s1; GKKRPYJQMIDFSC-VKHMYHEASA-N |
C[P](O)(=O)N[CH](CC(O)=O)C(O)=O; O=C(O)C (NP(=O)(O)C)CC(=O)O; C[P@](O)(=O)N[C@@H] (CC(O)=O)C(O)=O; CP(=O)(NC(CC(=O)O)C(=O) O)O; C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O |
N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID; N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID |
| 18863 | ASA | 0 | C4 H7 N O3 | InChI=1S/C4H7NO3/c5-3(2-6 )1-4(7)8/h2-3H,1,5H2,(H,7 ,8)/t3-/m0/s1; CGJJPOYORMGCGE-VKHMYHEASA-N |
N[CH](CC(O)=O)C=O; N[C@@H](CC(O)=O)C=O; O=CC(N)CC(=O)O; C(C(C=O)N)C(=O)O; C([C@@ H](C=O)N)C(=O)O |
ASPARTIC ALDEHYDE |
| 18864 | ASB DB03522 ZINC000006360489 |
0 | C6 H9 N O6 | InChI=1S/C6H9NO6/c7-3(6(1 1)12)1-5(10)13-2-4(8)9/h3 H,1-2,7H2,(H,8,9)(H,11,12 )/t3-/m0/s1; VYJCBTPDYBSANG-VKHMYHEASA-N |
C([C@@H](C(=O)O)N)C(=O)OCC(=O)O; N[CH](C C(=O)OCC(O)=O)C(O)=O; C(C(C(=O)O)N)C(=O) OCC(=O)O; N[C@@H](CC(=O)OCC(O)=O)C(O)=O; O=C(OCC(=O)O)CC(C(=O)O)N |
ASPARTIC ACID-4-CARBOXYMETHYL ESTER |
| 18865 | ASC CHEMBL196 DB00126 ZINC000100006770 |
76 | C6 H8 O6 | InChI=1S/C6H8O6/c7-1-2(8) 5-3(9)4(10)6(11)12-5/h2,5 ,7-10H,1H2/t2-,5+/m0/s1; CIWBSHSKHKDKBQ-JLAZNSOCSA-N |
OC[CH](O)[CH]1OC(=O)C(=C1O)O; C(C(C1C(=C (C(=O)O1)O)O)O)O; C([C@@H]([C@@H]1C(=C(C (=O)O1)O)O)O)O; OC[C@H](O)[C@H]1OC(=O)C( =C1O)O; O=C1OC(C(O)=C1O)C(O)CO |
ASCORBIC ACID; Vitamin C |
| 18866 | ASD CHEMBL274826 DB01536 ZINC000004428526 |
49 | C19 H26 O2 | InChI=1S/C19H26O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h11,14-16H,3-10 H2,1-2H3/t14-,15-,16-,18- ,19-/m0/s1; AEMFNILZOJDQLW-QAGGRKNESA-N |
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C; C[ C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4( [C@H]3CCC4=O)C; O=C3CCC4C2C(C1(C(=CC(=O) CC1)CC2)C)CCC34C; C[C]12CC[CH]3[CH](CCC4 =CC(=O)CC[C]34C)[CH]1CCC2=O; C[C@]12CC[C @H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C CC2=O |
4-ANDROSTENE-3-17-DIONE |
| 18867 | ASE CHEMBL33103 DB04275 ZINC000000066104 |
4 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-8( 15)13-5-4-9-7-14-12-3-2-1 0(16)6-11(9)12/h2-3,6-7,1 4,16H,4-5H2,1H3,(H,13,15); MVAWJSIDNICKHF-UHFFFAOYSA-N |
O=C(NCCc2c1cc(O)ccc1nc2)C; CC(=O)NCCc1c[ nH]c2ccc(O)cc12; CC(=O)NCCc1c[nH]c2c1cc( cc2)O |
N-ACETYL SEROTONIN |
| 18868 | ASF DB07387 ZINC000003130413 |
1 | C7 H14 O4 S | InChI=1S/C7H14O4S/c1-2-3- 5-12(10,11)6-4-7(8)9/h2-6 H2,1H3,(H,8,9); GSHVAQAKBLEIEY-UHFFFAOYSA-N |
CCCC[S](=O)(=O)CCC(O)=O; CCCCS(=O)(=O)CC C(=O)O; O=S(=O)(CCC(=O)O)CCCC |
3-(BUTYLSULPHONYL)-PROPANOIC ACID |
| 18869 | ASG DB01872 ZINC000013513371 |
43 | C8 H15 N O9 S | InChI=1S/C8H15NO9S/c1-3(1 1)9-5-6(12)7(18-19(14,15) 16)4(2-10)17-8(5)13/h4-8, 10,12-13H,2H2,1H3,(H,9,11 )(H,14,15,16)/t4-,5-,6-,7 +,8-/m1/s1; WHCJUIFHMJFEFZ-UIAUGNHASA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O )CO)OS(=O)(=O)O)O; O=S(=O)(O)OC1C(OC(O)C (NC(=O)C)C1O)CO; CC(=O)N[CH]1[CH](O)O[CH ](CO)[CH](O[S](O)(=O)=O)[CH]1O; CC(=O)N[ C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O) =O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)OS(= O)(=O)O)O |
2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose; 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE; N-acetyl-4-O-sulfo-beta-D-galactosamine; 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-4-O-sulfo-D-galactose; 2-acetamido-2-deoxy-4-O-sulfo-galactose |
| 18870 | ASH CHEMBL1231066 ZINC000058650296 |
1 | C21 H19 Cl N6 O | InChI=1S/C21H19ClN6O/c22- 19-13-24-21-20(26-18(14-2 8(19)21)15-2-1-7-23-12-15 )25-16-3-5-17(6-4-16)27-8 -10-29-11-9-27/h1-7,12-14 H,8-11H2,(H,25,26); FXFAGYZXIGMEEG-UHFFFAOYSA-N |
Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cc cnc5; c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(c c4)N5CCOCC5)Cl; Clc1cnc2n1cc(nc2Nc4ccc(N 3CCOCC3)cc4)c5cccnc5 |
3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine |
| 18871 | ASI | 0 | C4 H6 N O4 | InChI=1/C4H7NO4/c5-2(4(8) 9)1-3(6)7/h2H,1,5H2,(H,6, 7)(H,8,9)/p-1/t2-/m0/s1/f C4H6NO4/h6H/q-1; CKLJMWTZIZZHCS-QKJHDDKEDV |
N[C@@H](CC(O)=O)C([O-])=O; [O-]C(=O)C(N) CC(=O)O; N[CH](CC(O)=O)C([O-])=O; C(C(C( =O)[O-])N)C(=O)O; C([C@@H](C(=O)[O-])N)C (=O)O |
L-ISO-ASPARTATE |
| 18872 | ASJ ZINC000004181820 |
0 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-3(2-6 )1-4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m0/s1; BUZICZZQJDLXJN-VKHMYHEASA-N |
N[CH](CO)CC(O)=O; N[C@H](CO)CC(O)=O; C(C (CO)N)C(=O)O; C([C@@H](CO)N)C(=O)O; O=C( O)CC(N)CO |
(3S)-3-amino-4-hydroxybutanoic acid |
| 18873 | ASK | 0 | C5 H9 N O3 | InChI=1S/C5H9NO3/c1-3(7)4 (6)2-5(8)9/h4H,2,6H2,1H3, (H,8,9)/t4-/m0/s1; GLBZTEXOKUGEES-BYPYZUCNSA-N |
CC(=O)C(CC(=O)O)N; CC(=O)[CH](N)CC(O)=O; CC(=O)[C@@H](N)CC(O)=O; CC(=O)[C@H](CC( =O)O)N; O=C(C)C(N)CC(=O)O |
DEHYDROXYMETHYLASPARTIC ACID; ASPARTYLMETHANE |
| 18874 | ASL | 0 | C7 H11 N O6 | InChI=1S/C7H11NO6/c1-3(6( 10)11)14-5(9)2-4(8)7(12)1 3/h3-4H,2,8H2,1H3,(H,10,1 1)(H,12,13); CWUGTWXZZHPDGI-UHFFFAOYSA-N |
CC(OC(=O)CC(N)C(O)=O)C(O)=O; CC(C(=O)O)O C(=O)CC(C(=O)O)N; O=C(OC(C(=O)O)C)CC(C(= O)O)N |
ASPARTIC ACID-4-CARBOXYETHYL ESTER |
| 18875 | ASM ZINC000033821207 |
0 | C8 H10 N2 O3 | InChI=1S/C8H10N2O3/c9-6(8 (12)13)5-7(11)10-3-1-2-4- 10/h1-4,6H,5,9H2,(H,12,13 )/t6-/m0/s1; CYQJJKDVTYUIFU-LURJTMIESA-N |
c1ccn(c1)C(=O)CC(C(=O)O)N; N[CH](CC(=O)n 1cccc1)C(O)=O; c1ccn(c1)C(=O)C[C@@H](C(= O)O)N; N[C@@H](CC(=O)n1cccc1)C(O)=O; O=C (n1cccc1)CC(C(=O)O)N |
2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID |
| 18876 | ASN CHEMBL58832 DB00174 ZINC000001532556 |
137 | C4 H8 N2 O3 | InChI=1S/C4H8N2O3/c5-2(4( 8)9)1-3(6)7/h2H,1,5H2,(H2 ,6,7)(H,8,9)/t2-/m0/s1; DCXYFEDJOCDNAF-REOHCLBHSA-N |
N[C@@H](CC(N)=O)C(O)=O; O=C(N)CC(N)C(=O) O; N[CH](CC(N)=O)C(O)=O; C(C(C(=O)O)N)C( =O)N; C([C@@H](C(=O)O)N)C(=O)N |
ASPARAGINE |
| 18877 | ASO CHEMBL344637 ZINC000004097377 |
32 | C6 H12 O5 | InChI=1S/C6H12O5/c7-1-4-6 (10)5(9)3(8)2-11-4/h3-10H ,1-2H2/t3-,4+,5+,6+/m0/s1; MPCAJMNYNOGXPB-SLPGGIOYSA-N |
C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; OC[CH]1OC[CH](O)[CH](O)[CH]1O; OC[C@H]1 OC[C@H](O)[C@@H](O)[C@@H]1O; C1C(C(C(C(O 1)CO)O)O)O; OC1C(OCC(O)C1O)CO |
1,5-anhydro-D-glucitol; 1,5-ANHYDROSORBITOL |
| 18878 | ASP CHEMBL274323 DB00128 ZINC000000895032 |
471 | 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-/m0/s1; CKLJMWTZIZZHCS-REOHCLBHSA-N |
C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC( O)=O)C(O)=O; O=C(O)CC(N)C(=O)O |
ASPARTIC ACID |
| 18879 | ASQ DB01857 |
0 | C4 H8 N O7 P | InChI=1/C4H8NO7P/c5-2(4(7 )8)1-3(6)12-13(9,10)11/h2 H,1,5H2,(H,7,8)(H2,9,10,1 1)/t2-/m0/s1/f/h7,9-10H; IXZNKTPIYKDIGG-ANURBJKSDQ |
C(C(C(=O)O)N)C(=O)OP(=O)(O)O; N[CH](CC(= O)O[P](O)(O)=O)C(O)=O; O=C(OP(=O)(O)O)CC (C(=O)O)N; N[C@@H](CC(=O)O[P](O)(O)=O)C( O)=O; C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O |
PHOSPHOASPARTATE |
| 18880 | ASR CHEMBL351769 DB03006 |
2 | C6 H8 As N O3 | InChI=1S/C6H8AsNO3/c8-6-3 -1-5(2-4-6)7(9,10)11/h1-4 H,8H2,(H2,9,10,11); XKNKHVGWJDPIRJ-UHFFFAOYSA-N |
Nc1ccc(cc1)[As](O)(O)=O; c1cc(ccc1N)[As] (=O)(O)O; O=[As](O)(O)c1ccc(N)cc1 |
4-AMINOPHENYLARSONIC ACID |
| 18881 | ASS ZINC000103532629 |
2 | C29 H39 N3 O | InChI=1S/C29H39N3O/c1-4-1 6-30(2)23-27-20-26-21-28( 12-13-29(26)31(27)3)33-19 -8-11-24-14-17-32(18-15-2 4)22-25-9-6-5-7-10-25/h4- 7,9-10,12-13,16,20-21,24H ,8,11,14-15,17-19,22-23H2 ,1-3H3/b16-4+; ALOOECSBFUZTAZ-AYSLTRBKSA-N |
CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4 )ccc2n1C; CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC 3CCN(CC3)Cc4ccccc4; C/C=C/N(C)Cc1cc2cc(c cc2n1C)OCCCC3CCN(CC3)Cc4ccccc4; C\C=C\N( C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n 1C |
(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine; ASS234, bound form |
| 18882 | AST DB18509 |
10 | As O3 | InChI=1S/AsO3/c2-1(3)4/q- 3; OWTFKEBRIAXSMO-UHFFFAOYSA-N |
[O-][As]([O-])[O-] | ARSENITE |
| 18883 | ASU ZINC000006361534 |
0 | C5 H11 O6 P S | InChI=1S/C5H11O6PS/c6-3-1 -5(7)13-4(3)2-11-12(8,9)1 0/h3-7H,1-2H2,(H2,8,9,10) /t3-,4+,5-/m0/s1; LISKFBQBDFDUEX-LMVFSUKVSA-N |
O=P(OCC1SC(O)CC1O)(O)O; C1C(C(SC1O)COP(= O)(O)O)O; O[C@@H]1C[C@H](O)[C@@H](CO[P]( O)(O)=O)S1; C1[C@@H]([C@H](S[C@@H]1O)COP (=O)(O)O)O; O[CH]1C[CH](O)[CH](CO[P](O)( O)=O)S1 |
4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE |
| 18884 | ASV DB03427 ZINC000006363128 |
4 | C13 H21 N3 O6 S | InChI=1S/C13H21N3O6S/c1-2 -8(13(21)22)16-11(18)9(6- 23)15-10(17)5-3-4-7(14)12 (19)20/h2,7-9,23H,1,3-6,1 4H2,(H,15,17)(H,16,18)(H, 19,20)(H,21,22)/t7-,8+,9- /m0/s1; JJJCGQKXGIRXKN-YIZRAAEISA-N |
O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N )CS; C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C (=O)O)N; C=C[C@H](C(=O)O)NC(=O)[C@H](CS) NC(=O)CCC[C@@H](C(=O)O)N; N[C@@H](CCCC(= O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O) =O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C= C)C(O)=O)C(O)=O |
DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE |
| 18885 | ASW CHEMBL43 DB00276 ZINC000003812923 |
11 | C21 H19 N3 O3 S | InChI=1S/C21H19N3O3S/c1-2 7-20-13-14(24-28(2,25)26) 11-12-19(20)23-21-15-7-3- 5-9-17(15)22-18-10-6-4-8- 16(18)21/h3-13,24H,1-2H3, (H,22,23); XCPGHVQEEXUHNC-UHFFFAOYSA-N |
O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3 )cccc4)C; COc1cc(N[S](C)(=O)=O)ccc1Nc2c3 ccccc3nc4ccccc24; COc1cc(ccc1Nc2c3ccccc3 nc4c2cccc4)NS(=O)(=O)C |
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide; Amsacrine |
| 18886 | ASX | 0 | C4 H6 N O2 X2 | ; |
*=C(*)C[C@@H](C(=O)O)N; *=C(*)CC(C(=O)O) N; C(C[CH](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl, Br,I]; C(C[C@H](N)C(O)=O)(=[F,Cl,Br,I])[ F,Cl,Br,I] |
ASP/ASN AMBIGUOUS |
| 18887 | ASY ZINC000101424794 |
3 | C18 H32 O3 | InChI=1S/C18H32O3/c1-2-3- 4-5-8-11-14-17(19)15-12-9 -6-7-10-13-16-18(20)21/h8 ,11H,2-7,9-10,12-16H2,1H3 ,(H,20,21)/b11-8+; IEQLMTRAAYQDSD-DHZHZOJOSA-N |
CCCCCC=CCC(=O)CCCCCCCCC(O)=O; CCCCC\C=C\ CC(=O)CCCCCCCCC(O)=O; O=C(C/C=C/CCCCC)CC CCCCCCC(=O)O; CCCCC\C=C\CC(=O)CCCCCCCCC( =O)O; CCCCCC=CCC(=O)CCCCCCCCC(=O)O |
(12E)-10-oxooctadec-12-enoic acid |
| 18888 | ASZ ZINC000001671858 |
1 | C4 H11 N O3 S | InChI=1S/C4H11NO3S/c1-5(2 )3-4-9(6,7)8/h3-4H2,1-2H3 ,(H,6,7,8); CFAFEJHONLMPQY-UHFFFAOYSA-N |
CN(C)CCS(=O)(=O)O; CN(C)CC[S](O)(=O)=O; O=S(=O)(O)CCN(C)C |
2-(DIMETHYLAMINO)ETHANESULFONIC ACID |
| 18889 | AT1 CHEMBL594840 DB02347 ZINC000002047684 |
5 | C11 H19 N2 O7 P | InChI=1S/C11H19N2O7P/c1-1 1(2,3)8-6(4-7(12)10(14)15 )9(13-20-8)19-5-21(16,17) 18/h7H,4-5,12H2,1-3H3,(H, 14,15)(H2,16,17,18)/t7-/m 0/s1; AGSOOCUNMTYPSE-ZETCQYMHSA-N |
CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C (O)=O; CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC( C(=O)O)N; O=P(O)(O)COc1noc(c1CC(C(=O)O)N )C(C)(C)C; CC(C)(C)c1c(c(no1)OCP(=O)(O)O )C[C@@H](C(=O)O)N; CC(C)(C)c1onc(OC[P](O )(O)=O)c1C[CH](N)C(O)=O |
(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID |
| 18890 | AT2 CHEMBL420671 DB07388 |
14 | C14 H21 N3 O2 | InChI=1S/C14H21N3O2/c1-3- 19-14(18)17-8-5-12(6-9-17 )16-13-10-11(2)4-7-15-13/ h4,7,10,12H,3,5-6,8-9H2,1 -2H3,(H,15,16); LNRMJBWADUSJTA-UHFFFAOYSA-N |
CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2; CCOC(=O) N1CCC(CC1)Nc2cc(ccn2)C; O=C(OCC)N2CCC(Nc 1nccc(c1)C)CC2 |
ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE |
| 18891 | AT3 CHEMBL1231076 ZINC000000163689 |
13 | C7 H16 N O S | InChI=1S/C7H16NOS/c1-7(9) 10-6-5-8(2,3)4/h5-6H2,1-4 H3/q+1; GFFIJCYHQYHUHB-UHFFFAOYSA-N |
CC(=O)SCC[N+](C)(C)C; O=C(SCC[N+](C)(C)C )C |
ACETYLTHIOCHOLINE; 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM |
| 18892 | AT4 CHEMBL335206 |
9 | C10 H15 N5 O9 P2 S | InChI=1S/C10H15N5O9P2S/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(23-10)1 -22-25(18,19)24-26(20,21) 27/h2-4,6-7,10,16-17H,1H2 ,(H,18,19)(H2,11,12,13)(H 2,20,21,27)/t4-,6-,7-,10- /m1/s1; HCIKUKNAJRJFOW-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)S)O)O) N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)( O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12)[C@@ H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(S)=O)[C @@H](O)[C@H]3O; O=P(O)(S)OP(=O)(O)OCC3OC (n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc 12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(S)=O)[ CH](O)[CH]3O |
5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE; ADENOSINE 5'-O-(2-THIODIPHOSPHATE) |
| 18893 | AT5 CHEMBL1081615 DB04631 ZINC000014262625 |
12 | C15 H21 Cl2 N O5 | InChI=1S/C15H21Cl2NO5/c1- 7(9(17)6-16)5-8(2)11(19)1 0-12(20)13(22-3)15(23-4)1 8-14(10)21/h7-9H,5-6H2,1- 4H3,(H2,18,20,21)/t7-,8-, 9-/m0/s1; OVULNOOPECCZRG-CIUDSAMLSA-N |
COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C @H](C)[C@@H](Cl)CCl)O; O=C(C1=C(O)C(OC)= C(OC)NC1=O)C(C)CC(C)C(Cl)CCl; CC(CC(C)C( =O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl; C[C @@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC )O)[C@H](CCl)Cl; COC1=C(OC)C(=C(C(=O)N1) C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O |
3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE; ATPENIN A5; AA5 |
| 18894 | AT6 CHEMBL1221659 DB07389 ZINC000000008707 |
2 | C16 H16 N4 O | InChI=1S/C16H16N4O/c1-11- 8-14(20-15(18)9-11)6-7-19 -16(21)13-4-2-12(10-17)3- 5-13/h2-5,8-9H,6-7H2,1H3, (H2,18,20)(H,19,21); QINCZVSBLITNRD-UHFFFAOYSA-N |
N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C; Cc1 cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N; Cc1cc( N)nc(CCNC(=O)c2ccc(cc2)C#N)c1 |
N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE |
| 18895 | AT7 ZINC000013509764 |
0 | C10 H14 N8 O6 P | InChI=1S/C10H13N8O6P/c11- 8-6-9(14-2-13-8)18(3-15-6 )10-5(16-17-12)7(19)4(24- 10)1-23-25(20,21)22/h2-5, 7,10,12,19H,1H2,(H3-,11,1 3,14,20,21,22)/p+1/t4-,5- ,7-,10-/m1/s1; YGVUMZRSEUFODO-QYYRPYCUSA-O |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N +]=[N@H])C3O; c1nc(c2c(n1)n(cn2)C3C(C(C( O3)COP(=O)(O)O)O)N=[N+]=N)N; c1nc(c2c(n1 )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP( =O)(O)O)O)N=[N+]=N)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+ ]=N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P] (O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N |
2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate |
| 18896 | AT8 | 1 | C24 H22 Cl3 N3 | InChI=1S/C24H22Cl3N3/c1-2 -16-5-3-4-6-17(16)18-8-7- 15(11-19(18)25)14-28-10-9 -24-29-22-12-20(26)21(27) 13-23(22)30-24/h3-8,11-13 ,28H,2,9-10,14H2,1H3,(H,2 9,30); NBOVOCNPTOULPE-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)c c4n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3 [nH]c4cc(c(cc4n3)Cl)Cl |
2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine |
| 18897 | AT9 CHEMBL1630001 ZINC000066258646 |
5 | C11 H17 F N5 O13 P3 | InChI=1S/C11H17FN5O13P3/c 1-11(12)6(18)4(2-27-32(23 ,24)30-33(25,26)29-31(20, 21)22)28-9(11)17-3-14-5-7 (17)15-10(13)16-8(5)19/h3 -4,6,9,18H,2H2,1H3,(H,23, 24)(H,25,26)(H2,20,21,22) (H3,13,15,16,19)/t4-,6-,9 -,11-/m1/s1; GFEXCNGIPRYQFE-GITKWUPZSA-N |
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N C(=Nc23)N; CC1(C(C(OC1n2cnc3c2N=C(NC3=O) N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F; C[C ]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N ; C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O )F |
[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate; AT-9010 |
| 18898 | ATA DB02146 ZINC000012501645 |
5 | C18 H30 N8 O6 S | InChI=1S/C18H30N8O6S/c1-4 -20-16-24-17(22-9(2)3)26- 18(25-16)33-8-11(14(30)21 -7-13(28)29)23-12(27)6-5- 10(19)15(31)32/h9-11H,4-8 ,19H2,1-3H3,(H,21,30)(H,2 3,27)(H,28,29)(H,31,32)(H 2,20,22,24,25,26)/t10-,11 -/m0/s1; WDLCRTLULMGVMR-QWRGUYRKSA-N |
CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CC C(C(=O)O)N)NC(C)C; CCNc1nc(nc(n1)SC[C@@H ](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N) NC(C)C; CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)C C[CH](N)C(O)=O)C(=O)NCC(O)=O)n1; CCNc1nc (NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)= O)C(=O)NCC(O)=O)n1; O=C(O)C(N)CCC(=O)NC( C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC |
ATRAZINE GLUTATHIONE CONJUGATE |
| 18899 | ATC ZINC000003932032 |
1 | C25 H30 N4 O8 | InChI=1S/C25H30N4O8/c1-28 (2)9-14(30)27-13-6-5-10-7 -11-8-12-18(29(3)4)21(33) 17(24(26)36)23(35)25(12,3 7)22(34)16(11)20(32)15(10 )19(13)31/h5-6,11-12,18,3 1,33-34,37H,7-9H2,1-4H3,( H2,26,36)(H,27,30)/t11-,1 2-,18-,25-/m0/s1; OAZYAPOSQALFER-CLPWGHEBSA-N |
CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(C C3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O; CN( C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C( =C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O) O; CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H] (N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C( =O)c2c1O)O)O; CN(C)CC(=O)Nc1ccc2c(c1O)C( =O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C (=C(C4=O)C(=O)N)O)N(C)C)O)O; O=C(Nc3c(O) c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C( N(C)C)C4CC1Cc2cc3)CN(C)C |
9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE |
| 18900 | ATD | 0 | C10 H15 N2 O8 P | InChI=1S/C10H15N2O8P/c1-5 -3-12(10(15)11-9(5)14)8-2 -6(7(4-13)19-8)20-21(16,1 7)18/h3,6-8,13H,2,4H2,1H3 ,(H,11,14,15)(H2,16,17,18 )/t6-,7+,8-/m0/s1; XXYIANZGUOSQHY-RNJXMRFFSA-N |
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O 2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O P(=O)(O)O)C2)CO; CC1=CN(C(=O)NC1=O)[C@@H ]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O; CC1=CN (C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O; CC1 =CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO )O2)C(=O)NC1=O |
THYMIDINE-3'-PHOSPHATE |
| 18901 | ATE CHEMBL142348 DB01889 ZINC000004352598 |
2 | C19 H30 O | InChI=1S/C19H30O/c1-18-9- 3-4-16(18)15-6-5-13-12-14 (20)7-11-19(13,2)17(15)8- 10-18/h3,9,13-17,20H,4-8, 10-12H2,1-2H3/t13-,14+,15 -,16-,17-,18-,19-/m0/s1; KRVXMNNRSSQZJP-PHFHYRSDSA-N |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@ H]4[C@@]3(CC[C@H](C4)O)C; C[C@]12CC[C@H] 3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H ]1CC=C2; CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4 )O)C; C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)C C[C]34C)[CH]1CC=C2; OC4CCC3(C2C(C1C(C=CC 1)(CC2)C)CCC3C4)C |
16,17-ANDROSTENE-3-OL |
| 18902 | ATF CHEMBL1160358 ZINC000015501787 |
7 | C11 H16 F2 N5 O12 P3 | InChI=1S/C11H16F2N5O12P3/ c12-11(13,31(21,22)23)32( 24,25)30-33(26,27)28-1-4- 6(19)7(20)10(29-4)18-3-17 -5-8(14)15-2-16-9(5)18/h2 -4,6-7,10,19-20H,1H2,(H,2 4,25)(H,26,27)(H2,14,15,1 6)(H2,21,22,23)/t4-,6-,7- ,10-/m1/s1; ODWAWOIUPXBZKQ-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(C(F)(F)P(=O)(O)O)O)O)O)N; FC(F)(P( =O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c( ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H ]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O [P@@](=O)(C(F)(F)P(=O)(O)O)O)O)O)N; Nc1n cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]( O)(=O)C(F)(F)[P](O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)( =O)O[P@@](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H ](O)[C@H]3O |
PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER |
| 18903 | ATG CHEMBL131890 DB02930 |
0 | C10 H16 N5 O12 P3 S | InChI=1S/C10H16N5O12P3S/c 11-8-5-9(13-2-12-8)15(3-1 4-5)10-7(17)6(16)4(25-10) 1-24-28(18,19)26-29(20,21 )27-30(22,23)31/h2-4,6-7, 10,16-17H,1H2,(H,18,19)(H ,20,21)(H2,11,12,13)(H2,2 2,23,31)/t4-,6-,7-,10-/m1 /s1; NLTUCYMLOPLUHL-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H] 3O; O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2 cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O )(O)O[P@](=O)(O)O[P@@](=O)(O)S)O)O)N; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP( =O)(O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12) [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O )(S)=O)[CH](O)[CH]3O |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER |
| 18904 | ATH DB03964 |
1 | C6 H3 O7 | InChI=1S/C6H6O7/c7-3(8)1- 2(5(10)11)4(9)6(12)13/h1, 4,9H,(H,7,8)(H,10,11)(H,1 2,13)/p-3/b2-1+/t4-/m1/s1; WUUVSJBKHXDKBS-ROFOPDMZSA-K |
[O-]C(=O)C(O)C(=C/C([O-])=O)\C(=O)[O-]; C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]; O[CH](C([O-])=O)C(=CC([O-])=O)C([O-])=O; O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O- ])=O; C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-] )/C(=O)[O-] |
4-HYDROXY-ACONITATE ION |
| 18905 | ATI | 0 | C21 H38 N4 O8 | InChI=1S/C21H38N4O8/c1-9( 2)7-12(22)17(28)20(31)25- 16(11(5)6)19(30)24-15(10( 3)4)18(29)23-13(21(32)33) 8-14(26)27/h9-13,15-17,28 H,7-8,22H2,1-6H3,(H,23,29 )(H,24,30)(H,25,31)(H,26, 27)(H,32,33)/t12-,13+,15- ,16+,17+/m1/s1; QFAADIRHLBXJJS-FITYOTRXSA-N |
CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C( =O)NC(CC(=O)O)C(=O)O)O)N; CC(C)C[C@H]([C @@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C) C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N; CC(C) C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(= O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O) =O; CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C )C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O )=O; O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O )O)C(C)C)C(C)C)C(O)C(N)CC(C)C |
N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID; AMASTATIN |
| 18906 | ATJ CHEMBL1231082 ZINC000004529330 |
2 | C2 H7 O3 P | InChI=1S/C2H7O3P/c1-2-5-6 (3)4/h6H,2H2,1H3,(H,3,4); VUERQRKTYBIULR-UHFFFAOYSA-N |
CCO[P@@H](O)=O; CCOP(=O)O; O=P(O)OCC; CC O[P@H](=O)O; CCO[PH](O)=O |
ETHYL HYDROGEN PHOSPHONATE |
| 18907 | ATK CHEMBL2048144 ZINC000043169397 |
1 | C22 H22 N6 O2 | InChI=1S/C22H22N6O2/c29-2 2(30)9-15-7-8-27(14-15)20 -12-23-13-21(26-20)28-19- 10-18(6-5-16(19)11-24-28) 25-17-3-1-2-4-17/h5-8,10- 14,17,25H,1-4,9H2,(H,29,3 0); YQTMYRNBXJDYDN-UHFFFAOYSA-N |
OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5C CCC5)cc34; c1cc2cnn(c2cc1NC3CCCC3)c4cncc (n4)n5ccc(c5)CC(=O)O; O=C(O)Cc1ccn(c1)c2 nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5 |
(1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid |
| 18908 | ATL ZINC000064417292 |
0 | C11 H15 N2 O9 P | InChI=1S/C11H15N2O9P/c1-5 -2-13(10(16)12-8(5)15)9-6 -7(14)11(22-9,3-20-6)4-21 -23(17,18)19/h2,6-7,9,14H ,3-4H2,1H3,(H,12,15,16)(H 2,17,18,19)/t6-,7+,9+,11- /m0/s1; BXKGBLDLIZEIJX-QJSROADHSA-N |
CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O )CO[P](O)(O)=O)C(=O)NC1=O; CC1=CN([C@@H] 2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C (=O)NC1=O; O=C1C(=CN(C(=O)N1)C3OC2(C(O)C 3OC2)COP(=O)(O)O)C; CC1=CN(C(=O)NC1=O)[C @H]2[C@@H]3[C@H]([C@](O2)(CO3)COP(=O)(O) O)O |
[(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 18909 | ATM CHEMBL257695 DB03666 ZINC000012503817 |
22 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c1-5 -3-15(10(17)12-9(5)16)8-2 -6(13-14-11)7(22-8)4-21-2 3(18,19)20/h3,6-8H,2,4H2, 1H3,(H,12,16,17)(H2,18,19 ,20)/t6-,7+,8+/m0/s1; OIFWQOKDSPDILA-XLPZGREQSA-N |
CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P] (O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1 C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O; CC 1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N= [N+]=[N-]; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@ H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]; CC1 =CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P ](O)(O)=O)O2)C(=O)NC1=O |
3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE |
| 18910 | ATO CHEMBL1231084 ZINC000001661230 |
1 | C3 H5 Cl O | InChI=1S/C3H5ClO/c1-3(5)2 -4/h2H2,1H3; BULLHNJGPPOUOX-UHFFFAOYSA-N |
CC(=O)CCl; ClCC(=O)C | CHLOROACETONE |
| 18911 | ATP CHEMBL14249 DB00171 ZINC000004261765 |
13121 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(26-10)1 -25-30(21,22)28-31(23,24) 27-29(18,19)20/h2-4,6-7,1 0,16-17H,1H2,(H,21,22)(H, 23,24)(H2,11,12,13)(H2,18 ,19,20)/t4-,6-,7-,10-/m1/ s1; ZKHQWZAMYRWXGA-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P] (O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)( O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C 3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP( =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[ C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O )=O)[C@@H](O)[C@H]3O |
ADENOSINE-5'-TRIPHOSPHATE |
| 18912 | ATQ CHEMBL362148 DB02335 ZINC000018354955 |
2 | C3 H6 N2 S | InChI=1S/C3H6N2S/c4-3-5-1 -2-6-3/h1-2H2,(H2,4,5); REGFWZVTTFGQOJ-UHFFFAOYSA-N |
NC1=NCCS1; N1=C(SCC1)N; C1CSC(=N1)N | 2-AMINOTHIAZOLINE |
| 18913 | ATR DB02363 ZINC000013523101 |
32 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(27-29(17,18)19)6( 16)4(26-10)1-25-31(23,24) 28-30(20,21)22/h2-4,6-7,1 0,16H,1H2,(H,23,24)(H2,11 ,12,13)(H2,17,18,19)(H2,2 0,21,22)/t4-,6-,7-,10-/m1 /s1; YPTPYQSAVGGMFN-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)( =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O )=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O )(O)OP(=O)(O)O)O)OP(=O)(O)O)N; c1nc(c2c( n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N; O =P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N )C(OP(=O)(O)O)C3O; Nc1ncnc2n(cnc12)[CH]3 O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[C H]3O[P](O)(O)=O |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE |
| 18914 | ATS | 2 | C11 H18 As N5 O12 P2 | InChI=1S/C11H18AsN5O12P2/ c13-9-6-10(15-3-14-9)17(4 -16-6)11-8(19)7(18)5(28-1 1)1-27-31(25,26)29-30(23, 24)2-12(20,21)22/h3-5,7-8 ,11,18-19H,1-2H2,(H,23,24 )(H,25,26)(H2,13,14,15)(H 2,20,21,22)/t5-,7-,8-,11- /m1/s1; KHQOAQLQNLUEQN-IOSLPCCCSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)C[As](O)(O)=O)[CH](O)[CH]3O; O =[As](O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cn c1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C @@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C [As](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c( n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@](=O)(O)O[P@@](=O)(C[As](=O)(O)O)O)O) O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O )(O)OP(=O)(C[As](=O)(O)O)O)O)O)N |
GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPHATE |
| 18915 | ATT CHEMBL249847 DB07390 ZINC000006379443 |
1 | C13 H15 N5 O2 S2 | InChI=1S/C13H15N5O2S2/c1- 14-10(19)9(7-8-5-3-2-4-6- 8)15-11(20)16-12-17-18-13 (21)22-12/h2-6,9H,7H2,1H3 ,(H,14,19)(H,18,21)(H2,15 ,16,17,20)/t9-/m0/s1; RKWXKADYTDWZIJ-VIFPVBQESA-N |
CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S; CN C(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2; CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S ; CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn 2; O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2 |
2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE |
| 18916 | ATU CHEMBL50894 DB04014 ZINC000000023894 |
2 | C16 H11 N3 O3 | InChI=1S/C16H11N3O3/c20-1 5-8-12-11-7-9(19(21)22)5- 6-14(11)18-16(12)10-3-1-2 -4-13(10)17-15/h1-7,18H,8 H2,(H,17,20); OLUKILHGKRVDCT-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc 34)c2c1; [O-][N+](=O)c4cc1c(nc2c1CC(=O)N c3ccccc23)cc4; c1ccc2c(c1)-c3c(c4cc(ccc4 [nH]3)[N+](=O)[O-])CC(=O)N2 |
9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE; ALSTERPAULLONE |
| 18917 | ATV ZINC000004013905 |
0 | C15 H11 N O3 | InChI=1S/C15H11NO3/c17-14 -11-5-1-3-9-4-2-6-12(13(9 )11)15(18)16(14)7-10-8-19 -10/h1-6,10H,7-8H2/t10-/m 1/s1; TVMJTOKZNPCXOO-SNVBAGLBSA-N |
c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4; O=C 1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34; c1cc2 cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4; O=C 1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34 |
2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione; N-(2,3-epoxypropyl)-1,8-naphthalimide |
| 18918 | ATW CHEMBL1231683 DB07546 |
0 | C20 H20 N6 O2 | InChI=1S/C20H20N6O2/c1-13 (2)23-16-4-3-15-9-22-26(1 7(15)8-16)19-11-21-10-18( 24-19)25-6-5-14(12-25)7-2 0(27)28/h3-6,8-13,23H,7H2 ,1-2H3,(H,27,28); BBYRUZKRFAIQSR-UHFFFAOYSA-N |
CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4) CC(=O)O; O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc 3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c3cncc (n3)n4ccc(CC(O)=O)c4)c2c1 |
(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid |
| 18919 | ATX DB07391 |
1 | C9 H15 N3 O2 | InChI=1S/C9H15N3O2/c1-5(1 0)6(13)7-11-12-8(14-7)9(2 ,3)4/h5H,10H2,1-4H3/t5-/m 0/s1; PVDZDTVFUVTTDU-YFKPBYRVSA-N |
O=C(c1nnc(o1)C(C)(C)C)C(N)C; C[C@@H](C(= O)c1nnc(o1)C(C)(C)C)N; C[C@H](N)C(=O)c1o c(nn1)C(C)(C)C; CC(C(=O)c1nnc(o1)C(C)(C) C)N; C[CH](N)C(=O)c1oc(nn1)C(C)(C)C |
(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE; 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE |
| 18920 | ATY DB02549 ZINC000012502259 |
2 | C12 H18 N2 O12 P2 | InChI=1S/C12H18N2O12P2/c1 -6-4-14(12(17)13-11(6)16) 10-3-8(24-7(2)15)9(25-10) 5-23-28(21,22)26-27(18,19 )20/h4,8-10H,3,5H2,1-2H3, (H,21,22)(H,13,16,17)(H2, 18,19,20)/t8-,9+,10+/m0/s 1; UWSIAAWKEICIJY-IVZWLZJFSA-N |
CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P] (O)(O)=O)N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O )NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC (=O)C; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N C(=O)C(=C1)C)CC2OC(=O)C; CC(=O)O[C@H]1C[ C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O) N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[C @H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O )(O)O)OC(=O)C |
3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE |
| 18921 | ATZ CHEMBL15063 DB07392 ZINC000003078958 |
1 | C8 H14 Cl N5 | InChI=1S/C8H14ClN5/c1-4-1 0-7-12-6(9)13-8(14-7)11-5 (2)3/h5H,4H2,1-3H3,(H2,10 ,11,12,13,14); MXWJVTOOROXGIU-UHFFFAOYSA-N |
Clc1nc(nc(n1)NC(C)C)NCC; CCNc1nc(Cl)nc(N C(C)C)n1; CCNc1nc(nc(n1)Cl)NC(C)C |
2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE; ATRAZINE |
| 18922 | AU DB14534 |
87 | Au | InChI=1S/Au/q+1; ZBKIUFWVEIBQRT-UHFFFAOYSA-N |
[Au+] | GOLD ION |
| 18923 | AU0 ZINC000150339663 |
1 | C30 H28 Cl4 N4 O4 | InChI=1S/C30H28Cl4N4O4/c1 -16(2)42-25-14-19(41-3)6- 7-20(25)29-36-27(17-4-8-2 1(31)23(33)12-17)28(18-5- 9-22(32)24(34)13-18)38(29 )30(40)37-11-10-35-26(39) 15-37/h4-9,12-14,16,27-28 H,10-11,15H2,1-3H3,(H,35, 39)/t27-,28+/m0/s1; SOQGENPVVRSGAY-WUFINQPMSA-N |
CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O) C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC; COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C (=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc( Cl)c(Cl)c5; CC(C)Oc1cc(ccc1C2=N[C@H]([C@ H](N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl) c5ccc(c(c5)Cl)Cl)OC; COc1ccc(c(OC(C)C)c1 )C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc (Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5 |
Caylin-1; 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one |
| 18924 | AU1 CHEMBL576570 ZINC000013508991 |
8 | C10 H16 N6 O9 P2 | InChI=1S/C10H16N6O9P2/c11 -8-5-9(13-2-12-8)16(3-14- 5)10-7(18)6(17)4(25-10)1- 24-27(22,23)15-26(19,20)2 1/h2-4,6-7,10,17-18H,1H2, (H2,11,12,13)(H4,15,19,20 ,21,22,23)/t4-,6-,7-,10-/ m1/s1; FJNYKURUYWTJIG-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)N[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2 c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H] ([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O) O)N; O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(nc nc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[CH]3O[C H](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3 O |
5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine; Adenosine 5-(alpha,beta-imido)diphosphate |
| 18925 | AU2 | 3 | C22 H20 Cl2 N3 | InChI=1S/C22H19Cl2N3/c23- 17-12-15(13-18(24)22(17)1 6-6-2-1-3-7-16)14-25-11-1 0-21-26-19-8-4-5-9-20(19) 27-21/h1-9,12-13,25H,10-1 1,14H2,(H,26,27)/p+1; VTNLFGBARUUNPG-UHFFFAOYSA-O |
c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4 ccccc4n3)Cl; Clc1cc(C[NH2+]CCc2[nH]c3ccc cc3n2)cc(Cl)c1c4ccccc4 |
2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium |
| 18926 | AU3 | 13 | Au | InChI=1S/Au/q+3; CBMIPXHVOVTTTL-UHFFFAOYSA-N |
[Au+3] | GOLD 3+ ION |
| 18927 | AU4 ZINC000011737272 |
1 | C17 H23 N3 | InChI=1S/C17H23N3/c1-19(2 )15-9-5-13(6-10-15)17(18) 14-7-11-16(12-8-14)20(3)4 /h5-12,17H,18H2,1-4H3; SGTJPINAQYDQHG-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)N; CN(C )c1ccc(cc1)C(N)c2ccc(cc2)N(C)C; N(c1ccc( cc1)C(c2ccc(N(C)C)cc2)N)(C)C |
4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE) |
| 18928 | AU5 CHEMBL2140523 ZINC000073096242 |
2 | C24 H32 N6 O3 | InChI=1S/C24H32N6O3/c1-28 -12-10-17(11-13-28)33-18- 8-9-19(21(14-18)32-3)26-2 3-25-15-20-22(27-23)30(24 (31)29(20)2)16-6-4-5-7-16 /h8-9,14-17H,4-7,10-13H2, 1-3H3,(H,25,26,27); YUKWVHPTFRQHMF-UHFFFAOYSA-N |
COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O) N(C5CCCC5)c4n3; CN1CCC(CC1)Oc2ccc(c(c2)O C)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5 |
9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE |
| 18929 | AU6 CHEMBL4740650 ZINC000002762849 |
4 | C15 H14 N2 O3 | InChI=1S/C15H14N2O3/c1-10 -5-7-12(8-6-10)16-15(20)1 7-13-4-2-3-11(9-13)14(18) 19/h2-9H,1H3,(H,18,19)(H2 ,16,17,20); TYCRWVKJQQIRNE-UHFFFAOYSA-N |
OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O; Cc1c cc(cc1)NC(=O)Nc2cccc(c2)C(=O)O; Cc1ccc(N C(=O)Nc2cccc(c2)C(O)=O)cc1 |
3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid |
| 18930 | AU7 | 2 | C26 H24 Cl N O3 | InChI=1S/C26H24ClNO3/c1-1 5(25-20(16-5-6-16)3-2-4-2 2(25)27)31-19-10-11-23-21 (13-19)26(17-7-8-17)18(14 -28-23)9-12-24(29)30/h2-4 ,9-17H,5-8H2,1H3,(H,29,30 )/b12-9+/t15-/m0/s1; HOMQCLNBKVHZGD-RZXPCSSPSA-N |
C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2 c1)c4c(Cl)cccc4C5CC5; C[C@@H](c1c(cccc1C l)C2CC2)Oc3ccc4c(c3)c(c(cn4)/C=C/C(=O)O) C5CC5; C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC 3)c2c1)c4c(Cl)cccc4C5CC5; c2(C1CC1)cccc( c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C @H]C(O)=O)Cl; CC(c1c(cccc1Cl)C2CC2)Oc3cc c4c(c3)c(c(cn4)C=CC(=O)O)C5CC5 |
(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid |
| 18931 | AU8 | 2 | C13 H12 Cl2 N | InChI=1S/C13H11Cl2N/c14-1 1-6-9(8-16)7-12(15)13(11) 10-4-2-1-3-5-10/h1-7H,8,1 6H2/p+1; CVRVMSHFNIYTSS-UHFFFAOYSA-O |
c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl; [NH3+ ]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2 |
[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium |
| 18932 | AU9 CHEMBL5400320 |
2 | C27 H27 N3 O5 S | InChI=1S/C27H27N3O5S/c1-1 8-22(21-9-3-2-4-10-21)11- 6-12-24(18)34-16-25-29-30 -27(35-25)36-17-20-8-5-7- 19(13-20)14-28-23(15-31)2 6(32)33/h2-13,23,28,31H,1 4-17H2,1H3,(H,32,33)/t23- /m0/s1; AAJMOHIHVOUUDE-QHCPKHFHSA-N |
Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CNC(CO) C(=O)O)c4ccccc4; Cc1c(OCc2oc(SCc3cccc(CN [CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4; Cc1 c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3) nn2)cccc1c4ccccc4; Cc1c(cccc1OCc2nnc(o2) SCc3cccc(c3)CN[C@@H](CO)C(=O)O)c4ccccc4 |
(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid |
| 18933 | AUB | 4 | C24 H32 N2 O4 | InChI=1S/C24H32N2O4/c27-2 2(28)18-1-5-20(6-2-18)30- 21-7-3-19(4-8-21)25-23(29 )26-24-12-15-9-16(13-24)1 1-17(10-15)14-24/h1-2,5-6 ,15-17,19,21H,3-4,7-14H2, (H,27,28)(H2,25,26,29)/t1 5-,16+,17-,19-,21-,24-; KNBWKJBQDAQARU-GNCKNZPZSA-N |
c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5 CC(C3)CC(C5)C4; OC(=O)c1ccc(O[CH]2CC[CH] (CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1; O= C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C 2)C3)CC4)cc5; OC(=O)c1ccc(O[C@@H]2CC[C@H ](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1 |
4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid |
| 18934 | AUC | 1 | C2 Au N2 | InChI=1S/2CN.Au/c2*1-2;; DGOHFTDNMSZWDQ-UHFFFAOYSA-N |
C(#N)[Au]C#N; N#C[Au]C#N | GOLD (I) CYANIDE ION |
| 18935 | AUD CHEMBL176687 DB16868 ZINC000002009976 |
7 | C4 H5 N O4 S | InChI=1S/C4H5NO4S/c1-3-2- 4(6)5-10(7,8)9-3/h2H,1H3, (H,5,6); YGCFIWIQZPHFLU-UHFFFAOYSA-N |
CC1=CC(=O)NS(=O)(=O)O1; CC=1OS(=O)(=O)NC (=O)C=1; CC1=CC(=O)N[S](=O)(=O)O1 |
Acesulfame; 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione |
| 18936 | AUE ZINC000526061669 |
1 | C12 H10 Cl N7 | InChI=1S/C12H10ClN7/c13-6 -3-1-2-5(4-6)7-9(14)18-11 -8(17-7)10(15)19-12(16)20 -11/h1-4H,(H6,14,15,16,18 ,19,20); ZWNKKZSRANLVEW-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N; Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3; n1 c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl |
6-(3-chlorophenyl)pteridine-2,4,7-triamine |
| 18937 | AUF | 5 | C6 H15 Au P | InChI=1S/C6H15P.Au/c1-4-7 (5-2)6-3;/h4-6H2,1-3H3;; NKNLIDCIHVTIMI-UHFFFAOYSA-N |
[Au+].CC[P--](CC)CC; CC[P-](CC)(CC)[Au+] | triethylphosphanuidylgold(1+); gold(I)-triethylphosphane |
| 18938 | AUG ZINC000584905520 |
1 | C12 H10 Br N7 | InChI=1S/C12H10BrN7/c13-6 -3-1-2-5(4-6)7-9(14)18-11 -8(17-7)10(15)19-12(16)20 -11/h1-4H,(H6,14,15,16,18 ,19,20); UWFFWZGQGRBIBG-UHFFFAOYSA-N |
n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br; N c1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3; c1cc (cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N |
6-(3-bromophenyl)pteridine-2,4,7-triamine |
| 18939 | AUH | 2 | C25 H27 N3 O | InChI=1S/C25H27N3O/c1-3-1 9-8-4-5-9-20(19)21-13-12- 18(16-24(21)29-2)17-26-15 -14-25-27-22-10-6-7-11-23 (22)28-25/h4-13,16,26H,3, 14-15,17H2,1-2H3,(H,27,28 ); KSMDWYNAERSPNW-UHFFFAOYSA-N |
CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2 OC; CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4cc ccc4n3 |
2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine |
| 18940 | AUI ZINC000095921050 |
1 | C25 H33 N O2 | InChI=1S/C25H33NO2/c1-17( 2)15-21(27)16-19(4)10-8-9 -18(3)13-14-22-20(5)26-24 -12-7-6-11-23(24)25(22)28 /h6-7,10-13,15,21,27H,8-9 ,14,16H2,1-5H3,(H,26,28)/ b18-13+,19-10+/t21-/m0/s1; ODRSQPIWTIGZOH-ZDQFAWOQSA-N |
CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C( C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2N1)C C=C(C)CCC=C(C)CC(C=C(C)C)O; CC1=C(C(=O)c 2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C= C(C)C)O; CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC 1=C(C)Nc2ccccc2C1=O; O=C2c1c(cccc1)NC(=C 2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C |
3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one; Dehydroxy-aurachin RE |
| 18941 | AUJ | 9 | C14 H23 N4 O10 P2 S | InChI=1S/C14H23N4O10P2S/c 1-8-11(4-5-26-30(24,25)28 -29(21,22)23)31-13(14(3,1 9)27-20)18(8)7-10-6-16-9( 2)17-12(10)15/h6,19-20H,4 -5,7H2,1-3H3,(H,24,25)(H2 ,15,16,17)(H2,21,22,23)/t 14-/m0/s1; IMARWCCDLODQKU-AWEZNQCLSA-N |
Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O )OP(=O)(O)O)[C@@](C)(O)OO; Cc1ncc(Cn2c(C )c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C) (O)OO)c(N)n1; Cc1ncc(Cn2c(C)c(CCO[P](O)( =O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1; C c1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O) OP(=O)(O)O)C(C)(O)OO |
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| 18942 | AUK CHEMBL572434 |
6 | C25 H33 N O2 | InChI=1S/C25H33NO2/c1-18( 2)10-8-11-19(3)12-9-13-20 (4)16-17-22-21(5)26(28)24 -15-7-6-14-23(24)25(22)27 /h6-7,10,12,14-16,28H,8-9 ,11,13,17H2,1-5H3/b19-12+ ,20-16+; FIHXCHBEHLCXEG-YEFHWUCQSA-N |
O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/ C)CC\C=C(/C)C)C; CC1=C(C(=O)c2ccccc2N1O) C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C; CC(C)=CC CC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O; CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)C CC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1 =C(C)N(O)c2ccccc2C1=O |
1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one; Aurachin C |
| 18943 | AUL ZINC000584905522 |
1 | C24 H42 N3 O16 P3 | InChI=1S/C24H42N3O16P3/c2 8-14-10-5-3-1-2-4-8-12-21 (30)25-13-9-6-7-11-18-16- 27(24(32)26-23(18)31)22-1 5-19(29)20(41-22)17-40-45 (36,37)43-46(38,39)42-44( 33,34)35/h7,11,16,19-20,2 2,28-29H,1-6,8-10,12-15,1 7H2,(H,25,30)(H,36,37)(H, 38,39)(H,26,31,32)(H2,33, 34,35)/b11-7+/t19-,20+,22 +/m0/s1; YHNZXWUFXLSXJT-GJAYGDSISA-N |
O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1) C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)= O)=O)=O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(= O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O) (O)OP(=O)(O)OP(=O)(O)O)O; OCCCCCCCCCC(=O )NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1= O; OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C [C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[ P](O)(O)=O)O2)C(=O)NC1=O; C1C(C(OC1N2C=C (C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)O |
2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate) |
| 18944 | AUM | 2 | C3 H7 N2 O6 P | InChI=1S/C3H7N2O6P/c6-3(7 )1-5(4-8)2-12(9,10)11/h1- 2H2,(H,6,7)(H2,9,10,11); BJYYBQPCMQGLLZ-UHFFFAOYSA-N |
O=NN(CC(=O)O)CP(=O)(O)O; C(C(=O)O)N(CP(= O)(O)O)N=O; OC(=O)CN(C[P](O)(O)=O)N=O |
[nitroso(phosphonomethyl)amino]acetic acid |
| 18945 | AUN CHEMBL4227006 |
1 | C22 H20 Br N5 O2 | InChI=1S/C22H20BrN5O2/c1- 14(30-18-9-5-16(6-10-18)2 0-12-28(2)13-25-20)21(29) 27-22-24-11-19(26-22)15-3 -7-17(23)8-4-15/h3-14H,1- 2H3,(H2,24,26,27,29)/t14- /m0/s1; NCECUTFKDWLGRR-AWEZNQCLSA-N |
C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)O c3ccc(cc3)c4cn(cn4)C; C[CH](Oc1ccc(cc1)c 2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4 ; CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3c cc(cc3)c4cn(cn4)C; C[C@H](Oc1ccc(cc1)c2c n(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4 |
(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide |
| 18946 | AUO ZINC000261362000 |
2 | C38 H60 O18 | InChI=1S/C38H60O18/c1-16- 11-37-9-5-20-35(2,7-4-8-3 6(20,3)34(49)50)21(37)6-1 0-38(16,15-37)56-33-30(55 -32-28(48)26(46)23(43)18( 13-40)52-32)29(24(44)19(1 4-41)53-33)54-31-27(47)25 (45)22(42)17(12-39)51-31/ h17-33,39-48H,1,4-15H2,2- 3H3,(H,49,50)/t17-,18-,19 -,20+,21+,22-,23-,24-,25+ ,26+,27-,28-,29+,30-,31+, 32+,33+,35-,36-,37-,38+/m 1/s1; DRSKVOAJKLUMCL-MMUIXFKXSA-N |
C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC [CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[ CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O [CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)= O; OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3 OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C( O)=O)(CCCC4(C5CC6)C)C)C7)O)O; CC12CCCC(C 1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO )O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7) CO)O)O)O)(C)C(=O)O; C[C@@]12CCC[C@@]([C@ H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@ H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C @H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O) O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO )O)O)O)(C)C(=O)O; C[C@@]12CCC[C@](C)([C@ H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C @@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[ C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O [C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7 O)C(O)=O |
(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid |
| 18947 | AUP DB07393 ZINC000035837003 |
1 | C24 H21 N2 P | InChI=1S/C24H21N2P/c1-2-1 0-18(11-3-1)27-23(21-14-6 -8-16-25-21)19-12-4-5-13- 20(19)24(27)22-15-7-9-17- 26-22/h1-3,6-11,14-17H,4- 5,12-13H2; GSKNNHAAFLPYHG-UHFFFAOYSA-N |
n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC 5; c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5 ccccn5; C1CCc2c(C1)c([p](c3ccccc3)c2c4cc ccn4)c5ccccn5 |
2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE |
| 18948 | AUQ ZINC000002848101 |
1 | C16 H16 I N O3 | InChI=1S/C16H16INO3/c1-11 (21-15-9-7-14(20-2)8-10-1 5)16(19)18-13-5-3-12(17)4 -6-13/h3-11H,1-2H3,(H,18, 19)/t11-/m0/s1; OTYVYTRAYJQPRW-NSHDSACASA-N |
C[C@@H](C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC; COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1 ; COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1; CC(C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC |
(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide |
| 18949 | AUR DB07394 ZINC000028539463 |
2 | C25 H32 O8 | InChI=1S/C25H32O8/c1-7-20 -24(4)23(30-16(3)26)25(5, 33-20)22(28)18(32-24)13-1 1-9-8-10-12-17-15(2)19(29 -6)14-21(27)31-17/h8-14,1 8,20,22-23,28H,7H2,1-6H3/ b9-8+,12-10+,13-11+/t18-, 20+,22-,23+,24-,25-/m0/s1; QXCOFYWOWZJFEA-YJMRODJJSA-N |
CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@ @H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC) C)O)C)OC(=O)C)C; CC[C@H]1O[C@@]2(C)[C@@H ](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C =C\C=C\C3=C(C)C(=CC(=O)O3)OC; CCC1C2(C(C (O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC )C)O)C)OC(=O)C)C; CC[CH]1O[C]2(C)[CH](O) [CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C( C)C(=CC(=O)O3)OC; O=C1OC(=C(C(OC)=C1)C)\ C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O )C)C |
AUROVERTIN B |
| 18950 | AUS | 3 | C14 H18 N2 O2 | InChI=1S/C14H18N2O2/c17-1 3(10-8-14(10)6-3-7-14)15- 12-9-4-1-2-5-11(9)18-16-1 2/h10H,1-8H2,(H,15,16,17) /t10-/m0/s1; LRTIDDCMWUKSQP-JTQLQIEISA-N |
C1CCc2c(c(no2)NC(=O)C3CC34CCC4)C1; C1CCc 2c(c(no2)NC(=O)[C@@H]3CC34CCC4)C1; O=C(N c1noc2CCCCc12)[CH]3CC34CCC4; O=C(Nc1noc2 CCCCc12)[C@@H]3CC34CCC4 |
(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide |
| 18951 | AUT | 1 | C15 H15 Cl2 N | InChI=1S/C15H15Cl2N/c1-2- 11-5-3-4-6-12(11)15-13(16 )7-10(9-18)8-14(15)17/h3- 8H,2,9,18H2,1H3; ADAAVRXXVZLMDK-UHFFFAOYSA-N |
CCc1ccccc1c2c(Cl)cc(CN)cc2Cl; CCc1ccccc1 c2c(cc(cc2Cl)CN)Cl |
[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine |
| 18952 | AUU ZINC000008575885 |
1 | C8 H13 N O2 | InChI=1S/C8H13NO2/c9-8(7( 10)11)4-5-1-2-6(8)3-5/h5- 6H,1-4,9H2,(H,10,11)/t5-, 6+,8+/m1/s1; MPUVBVXDFRDIPT-CHKWXVPMSA-N |
N[C]1(C[CH]2CC[CH]1C2)C(O)=O; C1CC2C[C@H ]1[C@@](C2)(C(=O)O)N; C1CC2CC1CC2(C(=O)O )N; C(C1(C2CCC(C1)C2)N)(=O)O; N[C@]1(C[C @@H]2CC[C@H]1C2)C(O)=O |
(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid |
| 18953 | AUV CHEMBL4165953 ZINC000016947593 |
4 | C13 H10 O3 | InChI=1S/C13H10O3/c14-12- 7-2-1-6-11(12)9-4-3-5-10( 8-9)13(15)16/h1-8,14H,(H, 15,16); OCZVWZVTEQXRPI-UHFFFAOYSA-N |
c1ccc(c(c1)c2cccc(c2)C(=O)O)O; OC(=O)c1c ccc(c1)c2ccccc2O |
3-(2-hydroxyphenyl)benzoic acid |
| 18954 | AUW CHEMBL4439686 |
2 | C24 H23 Cl2 N3 | InChI=1S/C24H23Cl2N3/c1-2 -17-7-3-4-8-18(17)24-19(2 5)13-16(14-20(24)26)15-27 -12-11-23-28-21-9-5-6-10- 22(21)29-23/h3-10,13-14,2 7H,2,11-12,15H2,1H3,(H,28 ,29); NIYHCLSRFWAFPP-UHFFFAOYSA-N |
CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc 4n3)Cl; CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4 ccccc4n3)cc2Cl |
2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine |
| 18955 | AUX ZINC000263620840 |
0 | C21 H29 N2 O3 | InChI=1S/C21H28N2O3/c1-16 (20(24)19(22-2)21(25)26)1 0-5-3-4-8-14-23-15-9-12-1 7-11-6-7-13-18(17)23/h3,5 -7,9,11-13,15-16,19-20,22 ,24H,4,8,10,14H2,1-2H3/p+ 1/b5-3+/t16-,19+,20-/m1/s 1; OJLVMXCNIXABEP-ITMQFOJVSA-O |
CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1c ccc2ccccc12)C(O)=O; CN[CH]([CH](O)[CH](C )CC=CCCC[n+]1cccc2ccccc12)C(O)=O; CC(CC= CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O; C [C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([ C@@H](C(=O)O)NC)O |
4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE |
| 18956 | AUY CHEMBL3775834 ZINC000263620337 |
1 | C12 H12 N2 O2 S | InChI=1S/C12H12N2O2S/c1-8 -4-9(17-7-8)5-14-11-6-13- 3-2-10(11)12(15)16/h2-4,6 -7,14H,5H2,1H3,(H,15,16); CXLKBDJGFBROEI-UHFFFAOYSA-N |
Cc1cc(sc1)CNc2cnccc2C(=O)O; Cc1csc(CNc2c nccc2C(O)=O)c1 |
3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid |
| 18957 | AUZ | 0 | C24 H24 Au2 N4 O2 | InChI=1S/2C12H12N2.2Au.2O /c2*1-9-5-3-7-11(13-9)12- 8-4-6-10(2)14-12;;;;/h2*3 -8H,1-2H3;;;;/q;;2*+2;;; GICNHPJNXLRXOX-UHFFFAOYSA-N |
Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n +]6c(C)cccc6c7cccc(C)[n+]57)[n+]12; Cc1c ccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3) [n+]6c(cccc6-c7[n+]5c(ccc7)C)C |
bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) |
| 18958 | AV0 | 188 | C47 H88 O22 | InChI=1S/C47H88O22/c1-3-5 -7-9-11-13-15-17-19-47(20 -18-16-14-12-10-8-6-4-2,2 5-62-43-39(60)35(56)41(29 (23-50)66-43)68-45-37(58) 33(54)31(52)27(21-48)64-4 5)26-63-44-40(61)36(57)42 (30(24-51)67-44)69-46-38( 59)34(55)32(53)28(22-49)6 5-46/h27-46,48-61H,3-26H2 ,1-2H3/t27-,28-,29-,30-,3 1-,32-,33+,34+,35-,36-,37 -,38-,39-,40-,41-,42-,43- ,44-,45-,46-/m1/s1; MADJBYLAYPCCOO-VWHTXWAPSA-N |
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([ C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([ C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H ]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O) O)O; C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C O)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC (CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O; CCCC CCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[ C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O) [C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H]( CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]4O)[C@H](O)[C@H]3O; CCCCCCCCCCC (CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2 O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH ]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO) [CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O; CCCC CCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC 2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3) CO)OC4C(C(C(C(O4)CO)O)O)O)O)O |
Lauryl Maltose Neopentyl Glycol; 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside; 2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 18959 | AV1 | 15 | C15 H22 Br N5 O13 P2 | InChI=1S/C15H22BrN5O13P2/ c16-15-20-8-12(17)18-4-19 -13(8)21(15)14-11(25)10(2 4)7(33-14)3-32-36(28,29)3 4-35(26,27)31-2-6-9(23)5( 22)1-30-6/h4-7,9-11,14,22 -25H,1-3H2,(H,26,27)(H,28 ,29)(H2,17,18,19)/p-2/t5- ,6+,7+,9-,10+,11+,14+/m0/ s1; DTBPYRLOWSYQCZ-ZVIMGNLFSA-L |
Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O) (=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O )c(Br)nc12; O=P(O)(OCC1OCC(O)C1O)OP(=O)( O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O; c 1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)( O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)N; c1nc(c 2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H ](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([ C@H](CO4)O)O)O)O)N; Nc1ncnc2n([C@@H]3O[C @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@ H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12 |
[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE |
| 18960 | AV2 | 2 | C10 H14 N5 O12 P2 V | InChI=1S/C10H13N5O10P2.H2 O.O.V/c11-8-5-9(13-2-12-8 )15(3-14-5)10-7(17)6(16)4 (24-10)1-23-27(21,22)25-2 6(18,19)20;;;/h2-4,6-7,10 H,1H2,(H,21,22)(H2,11,12, 13)(H2,18,19,20);1H2;;/q- 2;;;+3/p-1/t4-,6-,7-,10-; ;;/m1.../s1; PCCLXHWRDHBBRF-MSQVLRTGSA-M |
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@ H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O 4)O)N; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP( =O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N; Nc1ncn c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P] (O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34; O=[ V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3 c4ncnc(N)c4nc3)O; Nc1ncnc2n(cnc12)[CH]3O [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V]( O)(=O)O[CH]34 |
ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE |
| 18961 | AV3 | 14 | C25 H27 F N4 O3 | InChI=1S/C25H27FN4O3/c1-1 6-12-17-19(29-16)6-7-21(2 4(17)26)33-25-18-13-22(31 -2)23(14-20(18)27-15-28-2 5)32-11-5-10-30-8-3-4-9-3 0/h6-7,13-15H,3-5,8-12H2, 1-2H3; ZOVVOYNGCNKFNN-UHFFFAOYSA-N |
CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OC CCN5CCCC5)OC; COc1cc2c(Oc3ccc4N=C(C)Cc4c 3F)ncnc2cc1OCCCN5CCCC5; c12CC(C)=Nc1ccc( c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5 |
4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline; Cediranib |
| 18962 | AV4 CHEMBL4173706 ZINC000031996916 |
4 | C15 H15 N O2 | InChI=1S/C15H15NO2/c1-16( 2)14-8-4-6-12(10-14)11-5- 3-7-13(9-11)15(17)18/h3-1 0H,1-2H3,(H,17,18); IGKUVSHRCBIVKZ-UHFFFAOYSA-N |
CN(C)c1cccc(c1)c2cccc(c2)C(=O)O; CN(C)c1 cccc(c1)c2cccc(c2)C(O)=O |
3-[3-(dimethylamino)phenyl]benzoic acid |
| 18963 | AV5 CHEMBL4160873 |
1 | C20 H14 Cl N3 O3 | InChI=1S/C20H14ClN3O3/c1- 11-22-19-17(20(27)24(11)1 0-16(25)26)14-4-2-3-5-15( 14)23-18(19)12-6-8-13(21) 9-7-12/h2-9H,10H2,1H3,(H, 25,26); KIMGMXAXVXCCJI-UHFFFAOYSA-N |
CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1 CC(=O)O; CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O )=O)c4ccc(Cl)cc4 |
2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid |
| 18964 | AV6 CHEMBL1822156 ZINC000000232252 |
1 | C17 H14 N2 O2 | InChI=1S/C17H14N2O2/c20-1 4-8-7-11(9-15(14)21)17-18 -12-5-1-3-10-4-2-6-13(19- 17)16(10)12/h1-9,17-21H; RBGFUFBYYJRGBW-UHFFFAOYSA-N |
c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O; N =3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4; Oc 1ccc(cc1O)C2Nc3cccc4cccc(N2)c34 |
4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol; 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL |
| 18965 | AV7 CHEMBL4170628 ZINC000016947112 |
3 | C15 H13 N O3 | InChI=1S/C15H13NO3/c1-10( 17)16-14-7-3-5-12(9-14)11 -4-2-6-13(8-11)15(18)19/h 2-9H,1H3,(H,16,17)(H,18,1 9); PKQLIAIJVCDASV-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O; CC(=O )Nc1cccc(c1)c2cccc(c2)C(=O)O |
3-(3-acetamidophenyl)benzoic acid |
| 18966 | AV8 | 2 | C21 H20 N2 O7 | InChI=1S/C21H20N2O7/c1-6- 3-4-8-7(2)9-5-10-14(22)17 (26)13(20(23)29)19(28)21( 10,30)18(27)12(9)16(25)11 (8)15(6)24/h3-4,10,14,24- 26,30H,5,22H2,1-2H3,(H2,2 3,29)/t10-,14+,21-/m1/s1; RKOLRLPHCAUUDK-JTWCOAEXSA-N |
Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C( =O)[C]4(O)C(=O)c3c(O)c2c1O)O; Cc1ccc2c(c 3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C( =O)N)O)N)O)C; Cc1ccc2c(c3c(c(c2c1O)O)C(= O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O) N)O)N)O)C; Cc1ccc2c(C)c3C[C@@H]4[C@H](N) C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1 O)O |
2-carboxamido-2-deacetyl-chelocardin; (4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide; amido-chelocardin |
| 18967 | AV9 CHEMBL1289494 DB11800 ZINC000001489430 |
5 | C22 H19 Cl N4 O5 | InChI=1S/C22H19ClN4O5/c1- 12-8-21(27-32-12)26-22(28 )25-16-5-4-13(9-15(16)23) 31-18-6-7-24-17-11-20(30- 3)19(29-2)10-14(17)18/h4- 11H,1-3H3,(H2,25,26,27,28 ); SPMVMDHWKHCIDT-UHFFFAOYSA-N |
COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c (Cl)c3)c2cc1OC; O=C(\N=C1/C=C(ON1)C)Nc4c cc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl; CC1=CC (=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)O C)OC)NO1; CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)O c3ccnc4c3cc(c(c4)OC)OC)/NO1 |
TIVOZANIB; 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea |
| 18968 | AVA CHEMBL4172180 ZINC000002563821 |
4 | C12 H9 N O2 | InChI=1S/C12H9NO2/c14-12( 15)10-5-3-4-9(8-10)11-6-1 -2-7-13-11/h1-8H,(H,14,15 ); IRXFQXMHMRTLIR-UHFFFAOYSA-N |
c1ccnc(c1)c2cccc(c2)C(=O)O; OC(=O)c1cccc (c1)c2ccccn2 |
3-pyridin-2-ylbenzoic acid |
| 18969 | AVB ZINC000034939007 |
1 | C11 H14 Br N3 O | InChI=1S/C11H14BrN3O/c12- 9-3-4-10(14-7-9)15-11(16) 8-2-1-5-13-6-8/h3-4,7-8,1 3H,1-2,5-6H2,(H,14,15,16) /t8-/m1/s1; LURZDHQDKHLCGG-MRVPVSSYSA-N |
Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1; c1cc(nc c1Br)NC(=O)[C@@H]2CCCNC2; c1cc(ncc1Br)NC (=O)C2CCCNC2; Brc1ccc(NC(=O)[CH]2CCCNC2) nc1 |
(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide |
| 18970 | AVC | 0 | C10 H13 N5 O9 P V | InChI=1S/C10H12N5O7P.H2O. O.V/c11-8-5-9(13-2-12-8)1 5(3-14-5)10-7(17)6(16)4(2 2-10)1-21-23(18,19)20;;;/ h2-4,6-7,10H,1H2,(H2,11,1 2,13)(H2,18,19,20);1H2;;/ q-2;;;+3/p-1/t4-,6-,7-,10 -;;;/m1.../s1; RQINHAKDRDTLML-MSQVLRTGSA-M |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH]4O[V](O)(=O)O[CH]34; O=[V]1(OC2C(OC (C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O; c1 nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)O [V](=O)(O4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3 [C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V@@] (=O)(O4)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@ H](CO[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H ]34 |
ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE |
| 18971 | AVD CHEMBL1231097 ZINC000058638794 |
4 | C23 H12 Cl2 F2 N2 O5 | InChI=1S/C23H12Cl2F2N2O5/ c24-14-8-19-12(7-17(14)28 -20-15(25)5-10(26)6-16(20 )27)21(30)13(23(33)34)9-2 9(19)18-4-2-1-3-11(18)22( 31)32/h1-9,28H,(H,31,32)( H,33,34); OEMJXSVJXPIFMA-UHFFFAOYSA-N |
Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2 c3ccccc3C(=O)O)C(=O)O)c4; c1ccc(c(c1)C(= O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl )F)F)Cl)C(=O)O; OC(=O)C1=CN(c2ccccc2C(O) =O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O |
1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 18972 | AVE DB07395 ZINC000003818707 |
4 | C16 H8 Cl F5 N2 O5 | InChI=1S/C16H8ClF5N2O5/c1 7-8-5-10(19)9(18)4-7(8)13 (25)24-15(28)23-11-2-1-6( 14(26)27)3-12(11)29-16(20 ,21)22/h1-5H,(H,26,27)(H2 ,23,24,25,28); NWQGDIBCFLDHDO-UHFFFAOYSA-N |
O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O )cc2OC(F)(F)F; c1cc(c(cc1C(=O)O)OC(F)(F) F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F; OC(=O)c1 ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F) (F)F)c1 |
4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid; 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid |
| 18973 | AVF CHEMBL1231099 DB07396 ZINC000053683030 |
4 | C20 H17 Cl F3 N3 O4 | InChI=1S/C20H17ClF3N3O4/c 21-13-9-15(24)14(23)8-12( 13)18(28)26-20(31)25-16-7 -11(22)1-2-17(16)27-5-3-1 0(4-6-27)19(29)30/h1-2,7- 10H,3-6H2,(H,29,30)(H2,25 ,26,28,31); KAJJGOCSAXKXBD-UHFFFAOYSA-N |
Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N 3CCC(C(=O)O)CC3; OC(=O)C1CCN(CC1)c2ccc(F )cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl; c1cc(c (cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC (CC3)C(=O)O |
1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid; 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid |
| 18974 | AVG DB02971 ZINC000003581194 |
1 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c7-2-4 -11-3-1-5(8)6(9)10/h5H,1- 4,7-8H2,(H,9,10)/t5-/m0/s 1; FDDYPVBIHWFLOI-YFKPBYRVSA-N |
C(COCCN)[C@@H](C(=O)O)N; NCCOCC[CH](N)C( O)=O; NCCOCC[C@H](N)C(O)=O; C(COCCN)C(C( =O)O)N; O=C(O)C(N)CCOCCN |
2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID |
| 18975 | AVH | 1 | C8 H14 O2 | InChI=1S/C8H14O2/c1-2-6-3 -4-7(9)8(10)5-6/h2,6-10H, 1,3-5H2/t6-,7?,8-/m1/s1; BSJHRRSHDADBTA-OECOWPMFSA-N |
C=C[C@@H]1CCC([C@@H](C1)O)O; C1(CCC(\C=C )CC1O)O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH] (C[CH]1O)C=C; O[C@@H]1CC[C@H](C[C@H]1O)C =C |
(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol |
| 18976 | AVI ZINC000005887755 |
7 | C8 H13 N3 O2 | InChI=1S/C8H13N3O2/c1-11( 2)7(8(12)13)3-6-4-9-5-10- 6/h4-5,7H,3H2,1-2H3,(H,9, 10)(H,12,13)/t7-/m0/s1; IMOBSLOLPCWZKQ-ZETCQYMHSA-N |
CN(C)[CH](Cc1c[nH]cn1)C(O)=O; CN(C)[C@@H ](Cc1c[nH]cn1)C(=O)O; O=C(O)C(N(C)C)Cc1n cnc1; CN(C)C(Cc1c[nH]cn1)C(=O)O; CN(C)[C @@H](Cc1c[nH]cn1)C(O)=O |
N,N-dimethyl-L-histidine |
| 18977 | AVJ | 26 | C9 H16 N3 O2 | InChI=1S/C9H15N3O2/c1-12( 2,3)8(9(13)14)4-7-5-10-6- 11-7/h5-6,8H,4H2,1-3H3,(H -,10,11,13,14)/p+1/t8-/m0 /s1; GPPYTCRVKHULJH-QMMMGPOBSA-O |
C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O; O=C( O)C(Cc1cncn1)[N+](C)(C)C; C[N+](C)(C)[C@ @H](Cc1[nH]cnc1)C(O)=O; C[N+](C)(C)C(Cc1 cnc[nH]1)C(=O)O; C[N+](C)(C)[C@@H](Cc1cn c[nH]1)C(=O)O |
N,N,N-trimethyl-histidine; Hercynine |
| 18978 | AVK | 1 | C18 H18 Cl N3 | InChI=1S/C18H18ClN3/c19-1 7-12-14(13-20-9-8-18-21-1 0-11-22-18)6-7-16(17)15-4 -2-1-3-5-15/h1-7,10-12,20 H,8-9,13H2,(H,21,22); HVVNUZVTSIFMPM-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3; Cl c1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine |
| 18979 | AVL CHEMBL19449 DB05266 ZINC000000004234 |
1 | C14 H18 N2 O | InChI=1S/C14H18N2O/c1-9(2 )13-12(14(17)10(3)4)11-7- 5-6-8-16(11)15-13/h5-10H, 1-4H3; ZJVFLBOZORBYFE-UHFFFAOYSA-N |
CC(C)C(=O)c1c2ccccn2nc1C(C)C; O=C(c1c2cc ccn2nc1C(C)C)C(C)C; CC(C)c1c(c2ccccn2n1) C(=O)C(C)C |
2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one |
| 18980 | AVM | 4 | C24 H18 N2 O3 | InChI=1S/C24H18N2O3/c1-15 (27)26-22-6-2-4-17(13-22) 19-10-20(12-21(11-19)24(2 8)29)18-8-7-16-5-3-9-25-2 3(16)14-18/h2-14H,1H3,(H, 26,27)(H,28,29); HFHBEVQSZIRVAZ-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4 c3)C(O)=O; CC(=O)Nc1cccc(c1)c2cc(cc(c2)C (=O)O)c3ccc4cccnc4c3 |
3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid |
| 18981 | AVN CHEMBL1231101 DB21004 ZINC000003871381 |
6 | C5 H7 Cl N2 O3 | InChI=1S/C5H7ClN2O3/c6-3- 1-2(11-8-3)4(7)5(9)10/h2, 4H,1,7H2,(H,9,10)/t2-,4-/ m0/s1; QAWIHIJWNYOLBE-OKKQSCSOSA-N |
C1C(ON=C1Cl)C(C(=O)O)N; N[C@@H]([C@@H]1C C(=NO1)Cl)C(O)=O; C1[C@H](ON=C1Cl)[C@@H] (C(=O)O)N; N[CH]([CH]1CC(=NO1)Cl)C(O)=O; ClC1=NOC(C(C(=O)O)N)C1 |
(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID; ACIVICIN |
| 18982 | AVO | 2 | C10 H17 N3 O2 | InChI=1S/C10H15N3O2/c14-1 0(15)9(13-3-1-2-4-13)5-8- 6-11-7-12-8/h6-7,9H,1-5H2 ,(H,11,12)(H,14,15)/p+2/t 9-/m0/s1; CXSFDCSBVZQXDD-VIFPVBQESA-P |
c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2CCC C2; c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2CCCC 2; OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCC C2; OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCC C2 |
Pyrrolidinohistidine |
| 18983 | AVP CHEMBL1673 ZINC000013649795 |
2 | C8 H14 N5 O12 P3 | InChI=1S/C8H14N5O12P3/c9- 8-11-6-5(7(14)12-8)10-3-1 3(6)4-22-1-2-23-27(18,19) 25-28(20,21)24-26(15,16)1 7/h3H,1-2,4H2,(H,18,19)(H ,20,21)(H2,15,16,17)(H3,9 ,11,12,14); AYWLSIKEOSXJLA-UHFFFAOYSA-N |
c1nc2c(n1COCCO[P@@](=O)(O)O[P@](=O)(O)OP (=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P@] (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc2C(= O)N1; c1nc2c(n1COCCOP(=O)(O)OP(=O)(O)OP( =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P](O )(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1 |
ACYCLOVIR TRIPHOSPHATE |
| 18984 | AVQ CHEMBL2177858 ZINC000095578227 |
1 | C13 H10 Cl2 N4 O S | InChI=1S/C13H10Cl2N4OS/c1 -7-4-11(20)19-12(16-7)17- 13(18-19)21-6-8-5-9(14)2- 3-10(8)15/h2-5,20H,6H2,1H 3; VQASKKWJQGYGRL-UHFFFAOYSA-N |
Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1; Cc1 cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O; Clc1 cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C |
2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL |
| 18985 | AVR ZINC000058632529 |
3 | C13 H17 N3 O | InChI=1S/C13H17N3O/c1-8(2 )12-11(13(17)9(3)14)10-6- 4-5-7-16(10)15-12/h4-9H,1 4H2,1-3H3/t9-/m1/s1; JLKPIOQFGACSJO-SECBINFHSA-N |
CC(C)c1c(c2ccccn2n1)C(=O)C(C)N; C[C@H](C (=O)c1c2ccccn2nc1C(C)C)N; CC(C)c1nn2cccc c2c1C(=O)[C@@H](C)N; O=C(c1c2ccccn2nc1C( C)C)C(N)C; CC(C)c1nn2ccccc2c1C(=O)[CH](C )N |
(2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one; (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one |
| 18986 | AVT CHEMBL4168032 |
1 | C21 H16 F N3 O4 | InChI=1S/C21H16FN3O4/c1-1 1-23-20-18(21(28)25(11)10 -17(26)27)15-9-13(22)5-8- 16(15)24-19(20)12-3-6-14( 29-2)7-4-12/h3-9H,10H2,1- 2H3,(H,26,27); DFNWHBVRWCMUBN-UHFFFAOYSA-N |
COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O) =O)C(=Nc24)C; CC1=Nc2c(c3cc(ccc3nc2c4ccc (cc4)OC)F)C(=O)N1CC(=O)O |
2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid |
| 18987 | AVU ZINC000037868312 |
35 | C15 H22 F N5 O12 P2 | InChI=1S/C15H22FN5O12P2/c 16-6-1-29-7(10(6)22)2-30- 34(25,26)33-35(27,28)31-3 -8-11(23)12(24)15(32-8)21 -5-20-9-13(17)18-4-19-14( 9)21/h4-8,10-12,15,22-24H ,1-3H2,(H,25,26)(H,27,28) (H2,17,18,19)/t6-,7-,8-,1 0+,11-,12-,15-/m1/s1; GOCJJDZHXMDJEZ-WFCIOUKESA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O) [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO [P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F) [C@@H]4O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@] (=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H] (CO4)F)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O) O)O)N; FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)O CC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR |
| 18988 | AVV ZINC000058632744 |
1 | C15 H22 F N5 O13 P2 | InChI=1S/C15H22FN5O13P2/c 16-15-19-12(17)8-13(20-15 )21(4-18-8)14-11(25)10(24 )7(33-14)3-32-36(28,29)34 -35(26,27)31-2-6-9(23)5(2 2)1-30-6/h4-7,9-11,14,22- 25H,1-3H2,(H,26,27)(H,28, 29)(H2,17,19,20)/t5-,6+,7 +,9-,10+,11+,14+/m0/s1; INVLSELIWGCOEO-ZVIMGNLFSA-N |
c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(= O)(O)OCC4C(C(CO4)O)O)O)O)F)N; Nc1nc(F)nc 2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]( O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H]( O)[C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O) OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)F)N; O= P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc 2c(nc(F)nc23)N)C(O)C4O; Nc1nc(F)nc2n(cnc 12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[ CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O |
[(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI |
| 18989 | AVW ZINC000037868422 |
5 | C15 H22 F N5 O12 P2 | InChI=1S/C15H22FN5O12P2/c 16-6-1-29-7(10(6)22)2-30- 34(25,26)33-35(27,28)31-3 -8-11(23)12(24)15(32-8)21 -5-20-9-13(17)18-4-19-14( 9)21/h4-8,10-12,15,22-24H ,1-3H2,(H,25,26)(H,27,28) (H2,17,18,19)/t6-,7+,8+,1 0-,11+,12+,15+/m0/s1; GOCJJDZHXMDJEZ-AOOZFPJJSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O) [CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([ C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)( O)OC[C@@H]4[C@H]([C@H](CO4)F)O)O)O)N; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP( =O)(O)OCC4C(C(CO4)F)O)O)O)N; FC1C(O)C(OC 1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc 23)N)C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@ H](F)[C@@H]4O)[C@@H](O)[C@H]3O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate; ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose; ribo-2'F-ADPR |
| 18990 | AVX CHEMBL1614842 ZINC000064746566 |
4 | C11 H10 Br N3 O2 | InChI=1S/C11H10BrN3O2/c1- 15-10(13)4-8(14-15)6-2-7( 12)11-9(3-6)16-5-17-11/h2 -4H,5,13H2,1H3; CYGCZVZRSOGLAB-UHFFFAOYSA-N |
Cn1nc(cc1N)c2cc(Br)c3OCOc3c2; Cn1c(cc(n1 )c2cc3c(c(c2)Br)OCO3)N; Brc1cc(cc2OCOc12 )c3nn(c(N)c3)C |
3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine |
| 18991 | AVY | 1 | C31 H48 N4 O10 S | InChI=1S/C31H48N4O10S/c1- 20(2)17-23(26(37)33-24(27 (38)46(41,42)43)18-22-11- 14-32-25(22)36)34-28(39)4 4-31(19-21-9-7-6-8-10-21) 12-15-35(16-13-31)29(40)4 5-30(3,4)5/h6-10,20,22-24 ,27,38H,11-19H2,1-5H3,(H, 32,36)(H,33,37)(H,34,39)( H,41,42,43)/t22-,23-,24-, 27+/m0/s1; PJEUBFINPIVQHS-IPVQETTRSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3cc ccc3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1 CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN (CC2)C(=O)OC(C)(C)C)Cc3ccccc3; C(CC1CCNC 1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC 3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O; C C(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C )C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[C H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC1 (CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N [C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O )=O |
(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid; bound form |
| 18992 | AVZ | 2 | C18 H19 Cl N3 | InChI=1S/C18H18ClN3/c19-1 8-10-14(11-20-9-8-16-12-2 1-13-22-16)6-7-17(18)15-4 -2-1-3-5-15/h1-7,10,12-13 ,20H,8-9,11H2,(H,21,22)/p +1; ZDZNMCURGFHPDK-UHFFFAOYSA-O |
c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn 3; Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3cccc c3 |
(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium |
| 18993 | AW0 CHEMBL5661898 ZINC000095921135 |
1 | C24 H34 N8 O4 | InChI=1S/C24H34N8O4/c1-14 (2)31(10-4-9-26-24(35)30- 16-7-5-15(3)6-8-16)11-17- 19(33)20(34)23(36-17)32-1 3-29-18-21(25)27-12-28-22 (18)32/h5-8,12-14,17,19-2 0,23,33-34H,4,9-11H2,1-3H 3,(H2,25,27,28)(H2,26,30, 35)/t17-,19-,20-,23-/m1/s 1; KQTSVJQPAVOUSL-ZDXOVATRSA-N |
CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@ H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34; Cc 1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C; Cc1ccc(cc1)NC(=O)NCCCN(CC2C(C(C(O2)n3cnc 4c3ncnc4N)O)O)C(C)C; CC(C)N(CCCNC(=O)Nc1 ccc(C)cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cn c4c(N)ncnc34; O=C(Nc1ccc(cc1)C)NCCCN(C(C )C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine |
| 18994 | AW1 CHEMBL2171169 ZINC000095557720 |
1 | C27 H40 N8 O4 | InChI=1S/C27H40N8O4/c1-16 (2)34(12-6-11-29-26(38)33 -18-9-7-17(8-10-18)27(3,4 )5)13-19-21(36)22(37)25(3 9-19)35-15-32-20-23(28)30 -14-31-24(20)35/h7-10,14- 16,19,21-22,25,36-37H,6,1 1-13H2,1-5H3,(H2,28,30,31 )(H2,29,33,38)/t19-,21-,2 2-,25-/m1/s1; MTLMDZJUGDUTCP-PTGPVQHPSA-N |
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C (C(C(O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC (=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH] (O)[CH]2O)n3cnc4c(N)ncnc34; O=C(Nc1ccc(c c1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(nc nc23)N)C(O)C4O; CC(C)[N@](CCCNC(=O)Nc1cc c(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H ](O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC(=O )Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H] (O)[C@@H]2O)n3cnc4c(N)ncnc34 |
5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
| 18995 | AW2 CHEMBL3087498 ZINC000097956664 |
5 | C28 H40 Br N7 O4 | InChI=1S/C28H40BrN7O4/c1- 16(2)35(12-6-11-31-27(39) 34-18-9-7-17(8-10-18)28(3 ,4)5)14-20-22(37)23(38)26 (40-20)36-13-19(29)21-24( 30)32-15-33-25(21)36/h7-1 0,13,15-16,20,22-23,26,37 -38H,6,11-12,14H2,1-5H3,( H2,30,32,33)(H2,31,34,39) /t20-,22-,23-,26-/m1/s1; IQCKJUKAQJINMK-HUBRGWSESA-N |
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C (C(C(O2)n3cc(c4c3ncnc4N)Br)O)O; CC(C)[N@ ](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br) O)O; Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C (C)C)CCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N |
5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 18996 | AW3 CHEMBL5661857 ZINC000098208680 |
1 | C25 H34 Br N7 O4 | InChI=1S/C25H34BrN7O4/c1- 25(2,3)14-5-7-15(8-6-14)3 2-24(36)29-10-4-9-28-11-1 7-19(34)20(35)23(37-17)33 -12-16(26)18-21(27)30-13- 31-22(18)33/h5-8,12-13,17 ,19-20,23,28,34-35H,4,9-1 1H2,1-3H3,(H2,27,30,31)(H 2,29,32,36)/t17-,19-,20-, 23-/m1/s1; RFVBTQBCRYTKHX-ZDXOVATRSA-N |
CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@ H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O) O; CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C (O2)n3cc(c4c3ncnc4N)Br)O)O; Brc2c1c(ncnc 1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4 )C(C)(C)C)N |
5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 18997 | AW4 | 1 | C22 H32 Cl N3 O8 S | InChI=1S/C22H32ClN3O8S/c1 -13(2)10-17(26-22(30)34-9 -7-14-4-3-5-16(23)11-14)2 0(28)25-18(21(29)35(31,32 )33)12-15-6-8-24-19(15)27 /h3-5,11,13,15,17-18,21,2 9H,6-10,12H2,1-2H3,(H,24, 27)(H,25,28)(H,26,30)(H,3 1,32,33)/t15-,17-,18-,21- /m0/s1; OKWOXOSOFIECOU-DBSRCYSRSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl; CC(C)C[CH](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[ CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; C 1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl) CC(C)C)=O)C(O)S(O)(=O)=O; CC(C)CC(C(=O)N C(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2c ccc(c2)Cl; CC(C)C[C@H](NC(=O)OCCc1cccc(C l)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H] (O)[S](O)(=O)=O |
(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid; bound form |
| 18998 | AW5 CHEMBL2146905 ZINC000001646464 |
1 | C8 H8 O3 | InChI=1S/C8H8O3/c1-5-2-6( 8(10)11)4-7(9)3-5/h2-4,9H ,1H3,(H,10,11); CFXOUQXGRQXUSE-UHFFFAOYSA-N |
Cc1cc(O)cc(c1)C(O)=O; Cc1cc(cc(c1)O)C(=O )O |
3-methyl-5-oxidanyl-benzoic acid |
| 18999 | AW6 CHEMBL5287487 |
1 | C20 H12 Cl N O6 S | InChI=1S/C20H12ClNO6S/c21 -10-5-7-11(8-6-10)29(27,2 8)22-15-9-14-16(20(26)19( 15)25)18(24)13-4-2-1-3-12 (13)17(14)23/h1-9,22,25-2 6H; MWTMFTAKBRZAHX-UHFFFAOYSA-N |
Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O) (=O)c4ccc(Cl)cc4; c1ccc2c(c1)C(=O)c3cc(c (c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl; N( S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c 3c(c4O)O)=O)=O |
4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide |
| 19000 | AW7 ZINC000000170266 |
5 | C13 H10 N4 O | InChI=1S/C13H10N4O/c1-7-1 4-13(15-8-1)18-11-4-2-10( 3-5-11)12-6-9-16-17-12/h1 -9H,(H,16,17); DUEUESIXAVJTRZ-UHFFFAOYSA-N |
[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2; c1cnc(n c1)Oc2ccc(cc2)c3cc[nH]n3 |
2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine |