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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 42001 |  TCO CHEMBL92567 DB04523 |
1 | C13 H23 N O3 | InChI=1S/C13H23NO3/c1-13( 2,3)17-12(16)14-11(9-15)1 0-7-5-4-6-8-10/h9-11H,4-8 H2,1-3H3,(H,14,16)/t11-/m 1/s1; BDSGOSWEKUGHOV-LLVKDONJSA-N |
CC(C)(C)OC(=O)NC(C=O)C1CCCCC1; O=C(OC(C) (C)C)NC(C=O)C1CCCCC1; CC(C)(C)OC(=O)N[CH ](C=O)C1CCCCC1; CC(C)(C)OC(=O)N[C@H](C=O )C1CCCCC1 |
TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE |
| 42002 |  TCP ZINC000006667024 |
2 | C11 H16 N2 O5 | InChI=1S/C11H16N2O5/c1-6- 4-13(11(16)12-10(6)15)9-3 -7(14)8(18-9)5-17-2/h4,7- 9,14H,3,5H2,1-2H3,(H,12,1 5,16)/t7-,8+,9+/m0/s1; KTCKNHCDUKONFQ-DJLDLDEBSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC)O; CC1=C N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC) O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COC; CO C[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2 =O; COC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)N C2=O |
5'-METHYLTHYMIDINE |
| 42003 |  TCQ |
0 | C18 H19 N2 O4 | InChI=1S/C18H18N2O4/c19-1 3(18(23)24)6-11-7-15(17(2 2)9-16(11)21)20-14-8-12(1 4)10-4-2-1-3-5-10/h1-5,7, 9,12-14,22H,6,8,19H2,(H,2 3,24)/p+1/b20-15+/t12-,13 +,14+/m1/s1; VSWJBNYRCGPQPJ-SYLCOIDOSA-O |
N[C@@H](CC1=CC(=[NH+][C@H]2C[C@@H]2c3ccc cc3)C(=CC1=O)O)C(O)=O; c1ccc(cc1)C2CC2[N H+]=C3C=C(C(=O)C=C3O)CC(C(=O)O)N; N[CH]( CC1=CC(=[NH+][CH]2C[CH]2c3ccccc3)C(=CC1= O)O)C(O)=O; O=C(O)C(N)CC=3C(=O)C=C(O)\C( =[NH+]\C2CC2c1ccccc1)C=3; c1ccc(cc1)[C@H ]2C[C@@H]2/[NH+]=C/3\C=C(C(=O)C=C3O)C[C@ @H](C(=O)O)N |
(1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium |
| 42004 |  TCR CHEMBL155546 ZINC000000037835 |
20 | C12 H12 N2 O2 | InChI=1S/C12H12N2O2/c15-1 2(16)10-5-8-7-3-1-2-4-9(7 )14-11(8)6-13-10/h1-4,10, 13-14H,5-6H2,(H,15,16)/t1 0-/m0/s1; FSNCEEGOMTYXKY-JTQLQIEISA-N |
OC(=O)[CH]1Cc2c(CN1)[nH]c3ccccc23; c1ccc 2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O; OC(= O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23; O=C(O)C 3NCc1c(c2c(n1)cccc2)C3; c1ccc2c(c1)c3c([ nH]2)CNC(C3)C(=O)O |
CYCLOMETHYLTRYPTOPHAN |
| 42005 |  TCT ZINC000002047609 |
2 | C16 H11 Cl O3 | InChI=1S/C16H11ClO3/c17-1 2-3-6-16(15(19)9-12)20-14 -5-2-10-7-13(18)4-1-11(10 )8-14/h1-9,18-19H; JPSDMABQCFCGLC-UHFFFAOYSA-N |
Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1; c1cc(cc 2c1cc(cc2)Oc3ccc(cc3O)Cl)O; Clc3cc(O)c(O c2cc1ccc(O)cc1cc2)cc3 |
6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL |
| 42006 |  TCU CHEMBL1236225 ZINC000058632782 |
19 | C19 H24 O2 | InChI=1S/C19H24O2/c1-3-4- 5-6-10-16-12-13-19(17(20) 14-16)21-18-11-8-7-9-15(1 8)2/h7-9,11-14,20H,3-6,10 H2,1-2H3; KSWHNTPMGZKIOB-UHFFFAOYSA-N |
O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC; CCCCCCc 1ccc(c(c1)O)Oc2ccccc2C; CCCCCCc1ccc(Oc2c cccc2C)c(O)c1 |
5-HEXYL-2-(2-METHYLPHENOXY)PHENOL; 2-(O-TOLYLOXY)-5-HEXYLPHENOL |
| 42007 |  TCV CHEMBL279816 DB13323 ZINC000008214699 |
1 | C2 H Cl3 | InChI=1S/C2HCl3/c3-1-2(4) 5/h1H; XSTXAVWGXDQKEL-UHFFFAOYSA-N |
ClC=C(Cl)Cl; Cl[C@H]=C(Cl)Cl; C(=C(Cl)Cl )Cl |
1,1,2-trichloroethene |
| 42008 |  TCW CHEMBL1324 DB00323 ZINC000035342789 |
19 | C14 H11 N O5 | InChI=1S/C14H11NO5/c1-8-2 -4-9(5-3-8)13(17)10-6-11( 15(19)20)14(18)12(16)7-10 /h2-7,16,18H,1H3; MIQPIUSUKVNLNT-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O) [O-]; [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C) cc(O)c2O; Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c 2)[N+]([O-])=O |
Tolcapone; (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone |
| 42009 |  TCX CHEMBL38354 ZINC000029334790 |
2 | C2 H8 N O3 P | InChI=1S/C2H8NO3P/c1-2-3- 7(4,5)6/h2H2,1H3,(H3,3,4, 5,6); CHKLMRVHXLBIHM-UHFFFAOYSA-N |
O=P(O)(O)NCC; CCNP(=O)(O)O; CCN[P](O)(O) =O |
ethylphosphoramidic acid |
| 42010 |  TCY ZINC000058649494 |
0 | C13 H16 N5 O6 P | InChI=1S/C13H16N5O6P/c14- 9-8-10(16-4-15-9)18(5-17- 8)7-3-12(19)1-6-2-13(6,11 (12)23-7)24-25(20,21)22/h 4-7,11,19H,1-3H2,(H2,14,1 5,16)(H2,20,21,22)/t6-,7- ,11+,12+,13-/m1/s1; JGNCWNRBYLPXHE-CZUHXBHISA-N |
Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5 (O[P](O)(O)=O)[CH]4O3; c1nc(c2c(n1)n(cn2 )C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N; Nc1nc nc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@] 5(O[P](O)(O)=O)[C@H]4O3; c1nc(c2c(n1)n(c n2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3 )OP(=O)(O)O)O)N; O=P(O)(O)OC54CC5CC3(O)C 4OC(n1c2ncnc(N)c2nc1)C3 |
(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate |
| 42011 |  TCZ CHEMBL44228 DB03836 ZINC000000391973 |
3 | C6 H3 Cl3 | InChI=1S/C6H3Cl3/c7-4-1-5 (8)3-6(9)2-4/h1-3H; XKEFYDZQGKAQCN-UHFFFAOYSA-N |
Clc1cc(Cl)cc(Cl)c1; c1c(cc(cc1Cl)Cl)Cl | 1,3,5-TRICHLORO-BENZENE |
| 42012 |  TD1 ZINC000095920670 |
1 | C13 H16 N2 O8 | InChI=1S/C13H16N2O8/c14-7 (4-16)13(22)23-5-8(12(20) 21)15-11(19)6-2-1-3-9(17) 10(6)18/h1-3,7-8,16-18H,4 -5,14H2,(H,15,19)(H,20,21 )/t7-,8-/m0/s1; NNOZTAPXJBUXBD-YUMQZZPRSA-N |
N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c 1O)C(O)=O; N[CH](CO)C(=O)OC[CH](NC(=O)c1 cccc(O)c1O)C(O)=O; c1cc(c(c(c1)O)O)C(=O) NC(COC(=O)C(CO)N)C(=O)O; c1cc(c(c(c1)O)O )C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O; O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO |
O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine |
| 42013 |  TD2 CHEMBL4297442 DB12895 ZINC000208938373 |
14 | C28 H30 F2 N6 O8 S | InChI=1S/C28H30F2N6O8S/c2 9-15-5-1-3-13(7-15)17-9-3 5(33-31-17)21-23(39)19(11 -37)43-27(25(21)41)45-28- 26(42)22(24(40)20(12-38)4 4-28)36-10-18(32-34-36)14 -4-2-6-16(30)8-14/h1-10,1 9-28,37-42H,11-12H2/t19-, 20-,21+,22+,23+,24+,25-,2 6-,27+,28+/m1/s1; YGIDGBAHDZEYMT-MQFIMZJJSA-N |
c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H]( O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H ]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)C O)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[ C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F) c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc (F)c6; C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C (CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F) ccc5)nn6)O; OC[CH]1O[CH](S[CH]2O[CH](CO) [CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4) [CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6; c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C (C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO )O |
3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside |
| 42014 |  TD3 CHEMBL1236227 ZINC000058638509 |
8 | C6 H14 N O7 P | InChI=1S/C6H14NO7P/c8-4-2 -1-3-7(10)6(9)5-14-15(11, 12)13/h8,10H,1-5H2,(H2,11 ,12,13); XYJLIJWOOPZDNB-UHFFFAOYSA-N |
OCCCCN(O)C(=O)CO[P](O)(O)=O; C(CCO)CN(C( =O)COP(=O)(O)O)O; O=P(OCC(=O)N(O)CCCCO)( O)O |
2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate |
| 42015 |  TD4 CHEMBL1236228 ZINC000058638510 |
4 | C6 H15 N O10 P2 | InChI=1S/C6H15NO10P2/c8-6 (5-17-19(13,14)15)7(9)3-1 -2-4-16-18(10,11)12/h9H,1 -5H2,(H2,10,11,12)(H2,13, 14,15); GZQWGEFAYHQQKX-UHFFFAOYSA-N |
C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O; ON (CCCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O; O= P(O)(O)OCC(=O)N(O)CCCCOP(=O)(O)O |
4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate |
| 42016 |  TD5 ZINC000030725630 |
16 | C16 H25 N4 O10 P2 S | InChI=1S/C16H24N4O10P2S/c 1-9-13(5-6-29-32(27,28)30 -31(24,25)26)33-16(12(21) 3-4-14(22)23)20(9)8-11-7- 18-10(2)19-15(11)17/h7,12 ,21H,3-6,8H2,1-2H3,(H5-,1 7,18,19,22,23,24,25,26,27 ,28)/p+1/t12-/m1/s1; ZWUKRGPVMMTMAF-GFCCVEGCSA-O |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)( O)=O)sc2[CH](O)CCC(O)=O)c(N)n1; Cc1c(sc( [n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O) (O)OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P] (O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCC(O)=O) c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H ](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
(4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
| 42017 |  TD6 |
146 | C16 H25 N4 O10 P2 S | InChI=1S/C16H26N4O10P2S/c 1-9-13(5-6-29-32(27,28)30 -31(24,25)26)33-16(12(21) 3-4-14(22)23)20(9)8-11-7- 18-10(2)19-15(11)17/h7,12 ,20-21H,3-6,8H2,1-2H3,(H, 22,23)(H,27,28)(H2,17,18, 19)(H2,24,25,26)/t12-/m0/ s1; RWCNVMPVYGBSHH-LBPRGKRZSA-N |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)( O)=O)sc2[CH](O)CCC(O)=O)c(N)n1; Cc1c(sc( [n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O) (O)OP(=O)(O)O; O=C(O)CCC(O)c1sc(c(n1Cc2c nc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O; Cc1nc c(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O) sc2[C@@H](O)CCC(O)=O)c(N)n1; Cc1c(sc([n+ ]1Cc2cnc(nc2N)C)[C@H](CCC(=O)O)O)CCOP(=O )(O)OP(=O)(O)O |
(4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid |
| 42018 |  TD7 ZINC000103557812 |
16 | C16 H24 N4 O10 P2 S | InChI=1S/C16H24N4O10P2S/c 1-9-13(5-6-29-32(27,28)30 -31(24,25)26)33-16(12(21) 3-4-14(22)23)20(9)8-11-7- 18-10(2)19-15(11)17/h7,21 H,3-6,8H2,1-2H3,(H,22,23) (H,27,28)(H2,17,18,19)(H2 ,24,25,26)/b16-12+; VGWJMSNWDAXPBE-FOWTUZBSSA-N |
O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CCC(=O )O)N(C=1C)Cc2cnc(nc2N)C; Cc1ncc(c(n1)N)C N2C(=C(SC2=C(CCC(=O)O)O)CCOP(=O)(O)OP(=O )(O)O)C; Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P ](O)(O)=O)SC2=C(O)CCC(O)=O)C)c(N)n1; Cc1 ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S\ C2=C(\O)CCC(O)=O)C)c(N)n1; Cc1ncc(c(n1)N )CN2C(=C(SC2=C(CCC(=O)O)O)CCO[P@](=O)(O) OP(=O)(O)O)C |
(4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid |
| 42019 |  TD8 |
8 | C17 H27 N4 O10 P2 S | InChI=1S/C17H26N4O10P2S/c 1-10-14(6-7-30-33(28,29)3 1-32(25,26)27)34-17(13(22 )4-3-5-15(23)24)21(10)9-1 2-8-19-11(2)20-16(12)18/h 8,13,22H,3-7,9H2,1-2H3,(H 5-,18,19,20,23,24,25,26,2 7,28,29)/p-3/t13-/m1/s1; WMOBQHPEAJZBCW-CYBMUJFWSA-K |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CCCC(= O)O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+ ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@ H](O)CCCC(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C) c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CC CC(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N )C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O; [O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N) C)C)CCOP([O-])(=O)OP([O-])([O-])=O |
(5R)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate |
| 42020 |  TD9 |
8 | C17 H27 N4 O10 P2 S | InChI=1S/C17H26N4O10P2S/c 1-10-14(6-7-30-33(28,29)3 1-32(25,26)27)34-17(13(22 )4-3-5-15(23)24)21(10)9-1 2-8-19-11(2)20-16(12)18/h 8,13,22H,3-7,9H2,1-2H3,(H 5-,18,19,20,23,24,25,26,2 7,28,29)/p-3/t13-/m0/s1; WMOBQHPEAJZBCW-ZDUSSCGKSA-K |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCCC(=O )O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+] 2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@ H](O)CCCC(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C) c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CC CC(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N )C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O; [O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N) C)C)CCOP([O-])(=O)OP([O-])([O-])=O |
(5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate |
| 42021 |  TDA CHEMBL107874 DB02448 ZINC000001628119 |
10 | C13 H26 O2 | InChI=1S/C13H26O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13(1 4)15/h2-12H2,1H3,(H,14,15 ); SZHOJFHSIKHZHA-UHFFFAOYSA-N |
CCCCCCCCCCCCC(=O)O; CCCCCCCCCCCCC(O)=O; O=C(O)CCCCCCCCCCCC |
N-TRIDECANOIC ACID |
| 42022 |  TDB CHEMBL174539 DB08605 |
6 | C9 H13 B N2 O3 S2 | InChI=1S/C9H13BN2O3S2/c1- 3-4-17(14,15)12-10(13)8-5 -7(2)16-9(8)6-11-12/h5-6, 13H,3-4H2,1-2H3; TVXLILKNSPCVRB-UHFFFAOYSA-N |
O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC; CCC[S](= O)(=O)N1N=Cc2sc(C)cc2B1O; B1(c2cc(sc2C=N N1S(=O)(=O)CCC)C)O |
6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL; Diazaborine |
| 42023 |  TDC CHEMBL1214599 ZINC000013736613 |
17 | C22 H22 N2 O7 | InChI=1S/C22H22N2O7/c1-8- 9-5-4-6-12(25)13(9)17(26) 14-10(8)7-11-16(24(2)3)18 (27)15(21(23)30)20(29)22( 11,31)19(14)28/h4-6,11,16 ,25-27,31H,7H2,1-3H3,(H2, 23,30)/t11-,16-,22-/m0/s1; CXCVEERYMJZMMM-DOCRCCHOSA-N |
CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C (=O)[C]2(O)C(=O)C(=C1O)C(N)=O; Cc1c2cccc (c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N )O)N(C)C)O)O; CN(C)[C@H]1[C@@H]2Cc3c(C)c 4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O )C(N)=O; Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H] (C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O )O; O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O )c1c(O)c2C(=O)C4(O)C3=O)C |
5A,6-ANHYDROTETRACYCLINE |
| 42024 |  TDD ZINC000000389551 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-6(2, 3)4(7)5(8)9/h4H,7H2,1-3H3 ,(H,8,9)/t4-/m0/s1; NPDBDJFLKKQMCM-BYPYZUCNSA-N |
O=C(O)C(N)C(C)(C)C; CC(C)(C)[C@H](C(=O)O )N; CC(C)(C)[C@@H](N)C(O)=O; CC(C)(C)[CH ](N)C(O)=O; CC(C)(C)C(C(=O)O)N |
(2R)-2-amino-3,3-dimethyl-butanoic acid; D-tert-leucine |
| 42025 |  TDE CHEMBL1236230 DB03396 ZINC000005884811 |
1 | C18 H32 N2 O7 | InChI=1S/C18H32N2O7/c1-18 (2,3)8-7-12(22)13(23)14(2 4)15(27-4)17(26)20-11-6-5 -10(21)9-19-16(11)25/h7-8 ,10-15,21-24H,5-6,9H2,1-4 H3,(H,19,25)(H,20,26)/b8- 7+/t10-,11+,12-,13+,14-,1 5-/m1/s1; FVBBTOIQETYGOA-SDNORSGYSA-N |
CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C( =O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O; CO[ C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)( C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O; O=C1N CC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C )(C)C; CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CN C1=O)O)OC)O)O)O; CO[CH]([CH](O)[CH](O)[C H](O)C=CC(C)(C)C)C(=O)N[CH]1CC[CH](O)CNC 1=O |
(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE |
| 42026 |  TDF ZINC000002149431 |
0 | C10 H10 F3 N O2 | InChI=1S/C10H10F3NO2/c11- 10(12,13)7-3-1-6(2-4-7)5- 8(14)9(15)16/h1-4,8H,5,14 H2,(H,15,16)/t8-/m1/s1; CRFFPDBJLGAGQL-MRVPVSSYSA-N |
N[C@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O; N[CH] (Cc1ccc(cc1)C(F)(F)F)C(O)=O; c1cc(ccc1CC (C(=O)O)N)C(F)(F)F; c1cc(ccc1C[C@H](C(=O )O)N)C(F)(F)F; FC(F)(F)c1ccc(cc1)CC(C(=O )O)N |
4-(trifluoromethyl)-D-phenylalanine |
| 42027 |  TDG CHEMBL52011 DB04396 |
0 | C12 H22 O10 S | InChI=1S/C12H22O10S/c13-1 -3-5(15)7(17)9(19)11(21-3 )23-12-10(20)8(18)6(16)4( 2-14)22-12/h3-20H,1-2H2/t 3-,4-,5+,6+,7+,8+,9-,10-, 11+,12+/m1/s1; SYKYBMOFPMXDRQ-ZFDCCPEWSA-N |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S [C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O )O)O)O)O)O; OC[CH]1O[CH](S[CH]2O[CH](CO) [CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1 O; C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O )O)O)O)O; O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C (O)C(O)C2CO; OC[C@H]1O[C@@H](S[C@@H]2O[C @H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[ C@@H](O)[C@H]1O |
THIODIGALACTOSIDE |
| 42028 |  TDH ZINC000095921370 |
1 | C14 H11 N3 O2 | InChI=1S/C14H11N3O2/c18-1 2-5-1-10(2-6-12)14-9-15-1 6-17(14)11-3-7-13(19)8-4- 11/h1-9,18-19H; VJAKQEJLSICLIC-UHFFFAOYSA-N |
c1cc(ccc1c2cnnn2c3ccc(cc3)O)O; Oc1ccc(cc 1)n2nncc2c3ccc(O)cc3; n2nn(c1ccc(O)cc1)c (c2)c3ccc(O)cc3 |
4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol |
| 42029 |  TDI CHEMBL405346 DB08606 ZINC000011686540 |
12 | C13 H19 N5 O S | InChI=1S/C13H19N5OS/c1-20 -6-9-4-18(5-10(9)19)3-8-2 -15-12-11(8)16-7-17-13(12 )14/h2,7,9-10,15,19H,3-6H 2,1H3,(H2,14,16,17)/t9-,1 0+/m1/s1; NTHMDFGHOCNNOE-ZJUUUORDSA-N |
CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CSC[CH] 1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23; CSC[C@ H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N; C SC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc2 3; S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O |
(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL; (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE |
| 42030 |  TDJ |
2 | C22 H13 N2 O6 Ru S | InChI=1S/C17H17N2O6S.C5H5 .Ru/c1-9-8-26-15(19-13(9) 16(22)23)14(17(24)25)18-1 2(21)7-6-11(20)10-4-2-3-5 -10;1-2-4-5-3-1;/h2-5,14- 15H,1,6-8H2,(H,18,21)(H,2 2,23)(H,24,25);1-5H;/t14- ,15+;;/m0../s1; NNOXJZPSFXUGDA-FZMMWMHASA-N |
C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC (=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C ]63)[C]2[C]7[C]8[C]9[C]12; OC(=O)[C@@H]( NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C) C(=N2)C(O)=O.C3CCCC3; C/%12SC(C(C(=O)O)N C(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4 C3C12)C%10%11)=O)N=C(C\%12=C)C(=O)O; C=C 1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C2 3[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[ C]8[C]9[C]12; OC(=O)[CH](NC(=O)CCC(=O)C1 ([Ru])CCCC1)[CH]2SCC(=C)C(=N2)C(O)=O.C3C CCC3 |
[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium |
| 42031 |  TDK ZINC000016051991 |
26 | C15 H26 N4 O11 P3 S | InChI=1S/C15H25N4O11P3S/c 1-9-12(5-6-29-33(26,27)30 -32(23,24)25)34-14(15(3,2 0)31(21,22)28-4)19(9)8-11 -7-17-10(2)18-13(11)16/h7 ,20H,5-6,8H2,1-4H3,(H5-,1 6,17,18,21,22,23,24,25,26 ,27)/p+1/t15-/m0/s1; ILGXNMPRCMTAOK-HNNXBMFYSA-O |
O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cn c(nc2N)C)C(O)(P(=O)(OC)O)C; Cc1c(sc([n+] 1Cc2cnc(nc2N)C)C(C)(O)P(=O)(O)OC)CCOP(=O )(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc(nc2N )C)[C@@](C)(O)[P@@](=O)(O)OC)CCO[P@@](=O )(O)OP(=O)(O)O; CO[P](O)(=O)[C](C)(O)c1s c(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2 cnc(C)nc2N; CO[P](O)(=O)[C@](C)(O)c1sc(C CO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc (C)nc2N |
3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM; 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE |
| 42032 |  TDL ZINC000016051990 |
26 | C15 H23 N4 O10 P2 S | InChI=1S/C15H22N4O10P2S/c 1-8-11(4-5-28-31(26,27)29 -30(23,24)25)32-13(15(3,2 2)14(20)21)19(8)7-10-6-17 -9(2)18-12(10)16/h6,22H,4 -5,7H2,1-3H3,(H5-,16,17,1 8,20,21,23,24,25,26,27)/p +1/t15-/m1/s1; TVDSMGSBVYONNB-OAHLLOKOSA-O |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(C(=O)O)O )CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2 cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO[P@@](=O) (O)OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P] (O)(=O)O[P](O)(O)=O)sc2[C](C)(O)C(O)=O)c (N)n1; Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O [P](O)(O)=O)sc2[C@@](C)(O)C(O)=O)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2c nc(nc2N)C)C(O)(C(=O)O)C |
3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM; 2-LACTYLTHIAMIN DIPHOSPHATE |
| 42033 |  TDM ZINC000103557856 |
9 | C14 H22 N4 O8 P2 S | InChI=1S/C14H22N4O8P2S/c1 -8-12(4-5-25-28(23,24)26- 27(20,21)22)29-14(9(2)19) 18(8)7-11-6-16-10(3)17-13 (11)15/h6,19H,4-5,7H2,1-3 H3,(H,23,24)(H2,15,16,17) (H2,20,21,22)/b14-9+; ZZLCKFKIIVXBQU-NTEUORMPSA-N |
Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[ P@@](=O)(O)OP(=O)(O)O)C; C\C(O)=C1/SC(=C (C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O) (O)=O; Cc1ncc(c(n1)N)CN2C(=C(SC2=C(C)O)C COP(=O)(O)OP(=O)(O)O)C; O=P(O)(O)OP(=O)( O)OCCC=1S\C(=C(\O)C)N(C=1C)Cc2cnc(nc2N)C ; CC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P] (O)(=O)O[P](O)(O)=O |
2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE; 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE |
| 42034 |  TDN ZINC000584905693 |
2 | C15 H24 N4 O8 P2 S | InChI=1S/C15H24N4O8P2S/c1 -4-12(20)15-19(8-11-7-17- 10(3)18-14(11)16)9(2)13(3 0-15)5-6-26-29(24,25)27-2 8(21,22)23/h7,20H,4-6,8H2 ,1-3H3,(H,24,25)(H2,16,17 ,18)(H2,21,22,23)/b15-12+; MLWWWBMKISFTSY-NTCAYCPXSA-N |
CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C )Cc2cnc(nc2N)C)O; CCC(\O)=C1/SC(=C(C)N1C c2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O; CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O) O)C)Cc2cnc(nc2N)C)/O; CCC(O)=C1SC(=C(C)N 1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| 42035 |  TDO ZINC000008216214 |
8 | C16 H24 N2 O15 P2 | InChI=1S/C16H24N2O15P2/c1 -6-4-18(16(24)17-14(6)23) 10-3-8(19)9(31-10)5-29-34 (25,26)33-35(27,28)32-15- 13(22)12(21)11(20)7(2)30- 15/h4,7-10,12-13,15,19,21 -22H,3,5H2,1-2H3,(H,25,26 )(H,27,28)(H,17,23,24)/t7 -,8-,9+,10+,12+,13+,15+/m 0/s1; PSXWNITXWWECNY-LPVGZGSHSA-N |
CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C (CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O; C[C@H]1 C(=O)[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)O [P@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C =C(C(=O)NC3=O)C)O)O)O; O=C1C(O)C(O)C(OC1 C)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O) C(=C2)C)CC3O; C[CH]1O[CH](O[P](O)(=O)O[P ](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(= O)NC3=O)[CH](O)[CH](O)C1=O; C[C@@H]1O[C@ H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@ H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O) [C@H](O)C1=O |
DTDP-4-KETO-L-RHAMNOSE |
| 42036 |  TDP CHEMBL1236235 DB01987 |
0 | C12 H18 N4 O7 P2 S | InChI=1S/C12H18N4O7P2S/c1 -8-11(3-4-22-25(20,21)23- 24(17,18)19)26-7-16(8)6-1 0-5-14-9(2)15-12(10)13/h5 ,7H,3-4,6H2,1-2H3,(H4-,13 ,14,15,17,18,19,20,21); AYEKOFBPNLCAJY-UHFFFAOYSA-N |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP( =O)(O)[O-]; Cc1ncc(C[n+]2csc(CCO[P](O)(= O)O[P](O)([O-])=O)c2C)c(N)n1; Cc1c(sc[n+ ]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O) (O)[O-]; Cc1ncc(C[n+]2csc(CCO[P@](O)(=O) O[P](O)([O-])=O)c2C)c(N)n1 |
THIAMIN DIPHOSPHATE |
| 42037 |  TDR CHEMBL993 DB03462 ZINC000000157062 |
57 | C5 H6 N2 O2 | InChI=1S/C5H6N2O2/c1-3-2- 6-5(9)7-4(3)8/h2H,1H3,(H2 ,6,7,8,9); RWQNBRDOKXIBIV-UHFFFAOYSA-N |
CC1=CNC(=O)NC1=O; O=C1C(=CNC(=O)N1)C | THYMINE |
| 42038 |  TDS ZINC000058661093 |
12 | C25 H38 O5 | InChI=1S/C25H38O5/c1-5-6- 7-8-9-10-11-12-13-14-15-1 6-19-18(2)23(26)22-20(28- 3)17-21(29-4)24(27)25(22) 30-19/h17,27H,5-16H2,1-4H 3; LSHATXKKRQGSEC-UHFFFAOYSA-N |
CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c( O)c2O1; CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c( c2O1)O)OC)OC)C; O=C1c2c(OC(=C1C)CCCCCCCC CCCCC)c(O)c(OC)cc2OC |
8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE; TRIDECYL-STIGMATELLIN |
| 42039 |  TDT |
3 | C40 H44 N12 O15 P2 S | InChI=1S/C40H46N12O15P2S/ c41-33-27-36(44-18-43-33) 51(19-45-27)39-32(56)30(5 4)26(66-39)17-64-69(61,62 )67-68(59,60)63-16-25-29( 53)31(55)38(65-25)49-13-1 0-24(22(14-49)34(42)57)52 -15-23-35(47-52)46-20-50( 40(23)70)28(21-8-4-3-5-9- 21)37(58)48-11-6-1-2-7-12 -48/h3-5,8-10,13-15,18-20 ,24-26,28-32,38-39,53,55H ,1-2,6-7,11-12,16-17H2,(H 2,42,57)(H,59,60)(H,61,62 )(H2,41,43,44)/q-2/p-2/t2 4-,25+,26+,28-,29+,30+,31 +,32+,38+,39+/m0/s1; XHBACRZQFHLVAV-LFFSAXSQSA-L |
NC(=O)C1=CN(C=C[C@@H]1n2cc3C(=S)N(C=Nc3n 2)[C@H](C(=O)N4CCCCCC4)c5ccccc5)[C@@H]6O [C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@ H]7O[C@H]([C@H]([O-])[C@@H]7[O-])n8cnc9c (N)ncnc89)[C@@H](O)[C@H]6O; c1ccc(cc1)C( C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)C5C=CN(C=C 5C(=O)N)C6C(C(C(O6)COP(=O)([O-])OP(=O)([ O-])OCC7C(C(C(O7)n8cnc9c8ncnc9N)[O-])[O- ])O)O)C3=S; c1ccc(cc1)[C@@H](C(=O)N2CCCC CC2)N3C=Nc4c(cn(n4)[C@H]5C=CN(C=C5C(=O)N )[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)([O -])OP(=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@ H](O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S; NC(=O)C1=CN(C=C[CH]1n2cc3C(=S)N(C=Nc3n2 )[CH](C(=O)N4CCCCCC4)c5ccccc5)[CH]6O[CH] (CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]7O[C H]([CH]([O-])[CH]7[O-])n8cnc9c(N)ncnc89) [CH](O)[CH]6O |
1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT |
| 42040 |  TDU CHEMBL2325441 ZINC000075343937 |
1 | C15 H18 N4 O S | InChI=1S/C15H18N4OS/c20-1 5(16-9-8-11-4-2-1-3-5-11) 17-12-6-7-13-14(10-12)21- 19-18-13/h4,6-7,10H,1-3,5 ,8-9H2,(H2,16,17,20); GGXCUZHEJUJACD-UHFFFAOYSA-N |
O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2; c1cc2c( cc1NC(=O)NCCC3=CCCCC3)snn2 |
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea; 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea |
| 42041 |  TDV CHEMBL2178963 ZINC000095578092 |
1 | C27 H30 F N5 O2 | InChI=1S/C27H30FN5O2/c28- 22-13-11-21(12-14-22)24-1 9-33(30-29-24)23-17-25(27 (35)31-15-4-5-16-31)32(18 -23)26(34)10-6-9-20-7-2-1 -3-8-20/h1-3,7-8,11-14,19 ,23,25H,4-6,9-10,15-18H2/ t23-,25-/m0/s1; LGXNBGWSOROIQH-ZCYQVOJMSA-N |
Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C( =O)CCCc4ccccc4)C(=O)N5CCCC5; c1ccc(cc1)C CCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc (nn4)c5ccc(cc5)F; Fc1ccc(cc1)c2cn(nn2)[C H]3C[CH](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CC CC5; c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CC CC3)n4cc(nn4)c5ccc(cc5)F; Fc5ccc(c1nnn(c 1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C 4)cc5 |
1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one |
| 42042 |  TDW |
8 | C14 H23 N4 O8 P2 S | InChI=1S/C14H24N4O8P2S/c1 -8-12(4-5-25-28(23,24)26- 27(20,21)22)29-14(9(2)19) 18(8)7-11-6-16-10(3)17-13 (11)15/h6,9,18-19H,4-5,7H 2,1-3H3,(H,23,24)(H2,15,1 6,17)(H2,20,21,22)/t9-/m0 /s1; WHPLAPKWYDKPQH-VIFPVBQESA-N |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)O)CCOP(=O )(O)OP(=O)(O)O; C[C@H](O)c1sc(CCO[P](O)( =O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c (C)[n+]1Cc2cnc(C)nc2N; Cc1c(sc([n+]1Cc2c nc(nc2N)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O) O; O=P(O)(O)OP(=O)(O)OCCc1sc(C(O)C)n(c1C )Cc2cnc(nc2N)C |
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| 42043 |  TDX DB03161 ZINC000015634247 |
12 | C15 H24 N2 O15 P2 | InChI=1S/C15H24N2O15P2/c1 -6-3-17(15(23)16-13(6)22) 10-2-7(18)9(30-10)5-29-33 (24,25)32-34(26,27)31-14- 12(21)11(20)8(19)4-28-14/ h3,7-12,14,18-21H,2,4-5H2 ,1H3,(H,24,25)(H,26,27)(H ,16,22,23)/t7-,8+,9+,10+, 11-,12+,14+/m0/s1; AJUADKZRQSBUAK-KDGZBOQCSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H] ([C@H]([C@@H](CO3)O)O)O)O; CC1=CN([CH]2C [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[CH] 3OC[CH](O)[CH](O)[CH]3O)O2)C(=O)NC1=O; O =P(OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N 2C=C(C(=O)NC2=O)C)CC3O; CC1=CN([C@H]2C[C @H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O) O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)C(= O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP (=O)(O)OP(=O)(O)OC3C(C(C(CO3)O)O)O)O |
THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE |
| 42044 |  TDY ZINC000058649499 |
0 | C11 H20 N3 O8 P | InChI=1S/C11H20N3O8P/c1-1 1(12-2)5-14(10(17)13-9(11 )16)8-3-6(15)7(22-8)4-21- 23(18,19)20/h6-8,12,15H,3 -5H2,1-2H3,(H,13,16,17)(H 2,18,19,20)/t6-,7+,8+,11+ /m0/s1; GANAXGZWNNBICE-PRKAOEEVSA-N |
C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H] (O2)COP(=O)(O)O)O)NC; O=C1N(CC(C(=O)N1)( NC)C)C2OC(C(O)C2)COP(=O)(O)O; CN[C]1(C)C N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(= O)NC1=O; CN[C@]1(C)CN([C@H]2C[C@H](O)[C@ @H](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC1(CN( C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)NC |
5-(METHYLAMINO)THYMIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| 42045 |  TDZ DB08607 ZINC000000968278 |
6 | C24 H27 N O5 S | InChI=1S/C24H27NO5S/c1-13 -14(2)21-18(15(3)20(13)26 )9-10-24(4,30-21)12-29-17 -7-5-16(6-8-17)11-19-22(2 7)25-23(28)31-19/h5-8,19, 26H,9-12H2,1-4H3,(H,25,27 ,28)/t19-,24-/m1/s1; GXPHKUHSUJUWKP-NTKDMRAZSA-N |
Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc 3)C[C@@H]4C(=O)NC(=O)S4)C; Cc1c(c2c(c(c1 O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O) S4)C; Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3c cc(C[CH]4SC(=O)NC4=O)cc3; O=C1NC(=O)SC1C c4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc 4; Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc (C[C@H]4SC(=O)NC4=O)cc3 |
(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE; TROGLITAZONE |
| 42046 |  TE |
0 | Te | InChI=1S/H2Te/h1H2; VTLHPSMQDDEFRU-UHFFFAOYSA-N |
[Te]; [TeH2] | TELLURIUM |
| 42047 |  TE0 CHEMBL1905461 ZINC000000259871 |
7 | C8 H15 N O4 S | InChI=1S/C8H15NO4S/c1-2-1 4(12,13)9-5-3-7(4-6-9)8(1 0)11/h7H,2-6H2,1H3,(H,10, 11); FXILSJTWIHHRJV-UHFFFAOYSA-N |
O=S(=O)(CC)N1CCC(CC1)C(=O)O; CC[S](=O)(= O)N1CCC(CC1)C(O)=O; CCS(=O)(=O)N1CCC(CC1 )C(=O)O |
1-(ethanesulfonyl)piperidine-4-carboxylic acid |
| 42048 |  TE1 CHEMBL560175 ZINC000043069883 |
1 | C15 H20 O5 | InChI=1S/C15H20O5/c1-9(2) 6-13(17)11-7-10(4-5-15(18 )19)12(16)8-14(11)20-3/h4 -5,7-9,13,16-17H,6H2,1-3H 3,(H,18,19)/b5-4-/t13-/m0 /s1; KXEZMFMTEVLUPQ-ZFDPJTLLSA-N |
CC(C)CC(c1cc(c(cc1OC)O)C=CC(=O)O)O; COc1 cc(O)c(C=CC(O)=O)cc1[CH](O)CC(C)C; COc1c c(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(C)C; CC (C)C[C@@H](c1cc(c(cc1OC)O)/C=C\C(=O)O)O; O=C(O)\C=C/c1c(O)cc(OC)c(c1)C(O)CC(C)C |
(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid |
| 42049 |  TE2 ZINC000150345602 |
1 | C47 H61 N5 O3 S | InChI=1S/C47H61N5O3S/c1-4 6(2)38-18-9-11-20-40(38)5 1(5)42(46)29-25-35-16-15- 17-36(26-30-43-47(3,4)39- 19-10-12-21-41(39)52(43)6 )45(35)50-33-14-8-7-13-32 -49-44(53)31-24-34-22-27- 37(28-23-34)56(48,54)55/h 9-12,18-23,25,27-30,50H,7 -8,13-17,24,26,31-33H2,1- 6H3,(H,49,53)(H2,48,54,55 )/b35-25-,42-29+,43-30-; KNDSETYOKYYUHZ-OLEWYFQESA-N |
CC\1(c2ccccc2N(/C1=C\CC3=C(/C(=C\C=C\4/C (c5ccccc5N4C)(C)C)/CCC3)NCCCCCCNC(=O)CCc 6ccc(cc6)S(=O)(=O)N)C)C; O=S(=O)(N)c1ccc (cc1)CCC(=O)NCCCCCCNC=4/C(=C\C=C3\N(c2cc ccc2C3(C)C)C)CCCC=4C\C=C6/N(c5ccccc5C6(C )C)C; CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCC CCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CC C3)=C/C=C\5N(C)c6ccccc6C\5(C)C; CC1(c2cc ccc2N(C1=CCC3=C(C(=CC=C4C(c5ccccc5N4C)(C )C)CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(= O)N)C)C; CN1c2ccccc2C(C)(C)C1=CCC3=C(NCC CCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(CCC 3)=CC=C5N(C)c6ccccc6C5(C)C |
|
| 42050 |  TE3 CHEMBL4750765 |
4 | C10 H16 N4 O3 S2 | InChI=1S/C10H16N4O3S2/c11 -19(16,17)10-14-13-9(18-1 0)12-8(15)6-7-4-2-1-3-5-7 /h7H,1-6H2,(H2,11,16,17)( H,12,13,15); JUBREXAVHBVMRO-UHFFFAOYSA-N |
C1CCC(CC1)CC(=O)Nc2nnc(s2)S(=O)(=O)N; O= S(N)(=O)c1nnc(NC(=O)CC2CCCCC2)s1; N[S](= O)(=O)c1sc(NC(=O)CC2CCCCC2)nn1 |
2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide |
| 42051 |  TE4 CHEMBL698 DB09085 ZINC000001530811 |
6 | C15 H24 N2 O2 | InChI=1S/C15H24N2O2/c1-4- 5-10-16-14-8-6-13(7-9-14) 15(18)19-12-11-17(2)3/h6- 9,16H,4-5,10-12H2,1-3H3; GKCBAIGFKIBETG-UHFFFAOYSA-N |
O=C(OCCN(C)C)c1ccc(NCCCC)cc1; CCCCNc1ccc (cc1)C(=O)OCCN(C)C |
Tetracaine; 2-(dimethylamino)ethyl 4-(butylamino)benzoate |
| 42052 |  TE5 CHEMBL1415245 ZINC000000040343 |
1 | C11 H11 N3 O | InChI=1S/C11H11N3O/c1-15- 10-7-9(13-11(12)14-10)8-5 -3-2-4-6-8/h2-7H,1H3,(H2, 12,13,14); NVXGRADJIFIBIO-UHFFFAOYSA-N |
COc1cc(nc(n1)N)c2ccccc2; COc1cc(nc(N)n1) c2ccccc2 |
4-methoxy-6-phenyl-pyrimidin-2-amine; 4-methoxy-6-phenylpyrimidin-2-ylamine; 4-methoxy-6-phenylpyrimidin-2-amine |
| 42053 |  TE6 |
1 | H6 O6 Te | InChI=1S/H6O6Te/c1-7(2,3, 4,5)6/h1-6H; FXADMRZICBQPQY-UHFFFAOYSA-N |
O[Te](O)(O)(O)(O)O | Orthotelluric acid |
| 42054 |  TE7 CHEMBL125750 ZINC000100901356 |
4 | C19 H20 N4 O2 | InChI=1S/C19H20N4O2/c1-22 (2)9-8-20-14-5-6-15-18-17 (14)19(24)13-10-12(25-3)4 -7-16(13)23(18)11-21-15/h 4-7,10-11,20H,8-9H2,1-3H3; NJTQMNXHSDDMHX-UHFFFAOYSA-N |
CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)O C; O=C2c1c(ccc(OC)c1)n3c4c2c(NCCN(C)C)cc c4nc3; COc1ccc2n3cnc4ccc(NCCN(C)C)c(C(=O )c2c1)c34 |
5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one |
| 42055 |  TE8 ZINC000000241544 |
1 | C15 H14 O3 | InChI=1S/C15H14O3/c1-11(1 5(16)17)18-14-9-7-13(8-10 -14)12-5-3-2-4-6-12/h2-11 H,1H3,(H,16,17)/t11-/m1/s 1; FUPGQEMJIGUBGO-LLVKDONJSA-N |
C[C@H](C(=O)O)Oc1ccc(cc1)c2ccccc2; CC(C( =O)O)Oc1ccc(cc1)c2ccccc2; C[C@@H](Oc1ccc (cc1)c2ccccc2)C(O)=O; C[CH](Oc1ccc(cc1)c 2ccccc2)C(O)=O |
(2~{R})-2-(4-phenylphenoxy)propanoic acid |
| 42056 |  TE9 CHEMBL2105637 DB11943 ZINC000003827556 |
8 | C18 H12 Cl F3 N4 O4 | InChI=1S/C18H12ClF3N4O4/c 19-12-13-7(1-9(20)14(12)2 5-3-6(27)4-25)15(28)8(18( 29)30)5-26(13)17-11(22)2- 10(21)16(23)24-17/h1-2,5- 6,27H,3-4H2,(H2,23,24)(H, 29,30); DYDCPNMLZGFQTM-UHFFFAOYSA-N |
Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O) C4)c(Cl)c23)c(F)cc1F; c1c2c(c(c(c1F)N3CC (C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N )F)F |
delafloxacin; 1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid |
| 42057 |  TEA |
0 | C6 H16 N | InChI=1S/C6H15N/c1-4-7(5- 2)6-3/h4-6H2,1-3H3/p+1; ZMANZCXQSJIPKH-UHFFFAOYSA-O |
CC[NH+](CC)CC | TRIETHYLAMMONIUM ION |
| 42058 |  TEB ZINC000103557892 |
6 | C16 H23 N3 O4 S2 | InChI=1S/C16H23N3O4S2/c1- 8-12(11(7-20)9(2)21)18-13 (15(22)23)14(8)25-10-5-19 (6-10)16-17-3-4-24-16/h7- 12,18,21H,3-6H2,1-2H3,(H, 22,23)/t8-,9-,11-,12-/m1/ s1; PGCJBZBFZXWIGF-CNVPUSNMSA-N |
C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3= NCCS3)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C= O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1 C)C(O)=O; C[C@@H]1[C@@H](NC(=C1SC2CN(C2) C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O; CC 1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O) C(C)O; O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2C N(C1=NCCS1)C2)C |
(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid; Tebipenem (open form) |
| 42059 |  TEC ZINC000098209445 |
1 | C16 H31 N O6 | InChI=1S/C16H31NO6/c1-2-3 -4-5-6-7-8-9-12(18)22-10- 11-14(19)15(20)13(17)16(2 1)23-11/h11,13-16,19-21H, 2-10,17H2,1H3/t11-,13-,14 -,15-,16-/m1/s1; CEBTVLUOBKRBFG-JPIRQXTESA-N |
CCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](N)[CH] (O)[CH]1O; CCCCCCCCCC(=O)OC[C@@H]1[C@H]( [C@@H]([C@H]([C@@H](O1)O)N)O)O; O=C(OCC1 OC(O)C(N)C(O)C1O)CCCCCCCCC; CCCCCCCCCC(= O)OC[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@ @H]1O; CCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)N) O)O |
2-amino-6-O-decanoyl-2-deoxy-beta-D-glucopyranose |
| 42060 |  TED ZINC000098209446 |
0 | C24 H35 N6 O16 P | InChI=1S/C24H35N6O16P/c31 -15-7-19(46-16(15)13-45-4 7(42,43)44)30-8-14(23(40) 27-24(30)41)1-2-17(32)25- 3-4-26-18(33)9-28(10-20(3 4)35)5-6-29(11-21(36)37)1 2-22(38)39/h1-2,8,15-16,1 9,31H,3-7,9-13H2,(H,25,32 )(H,26,33)(H,34,35)(H,36, 37)(H,38,39)(H,27,40,41)( H2,42,43,44)/b2-1+/t15-,1 6+,19+/m0/s1; GANOOALIPBDIPI-DARGZDBCSA-N |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/ C=C/C(=O)NCCNC(=O)C[N@](CCN(CC(=O)O)CC(= O)O)CC(=O)O)COP(=O)(O)O)O; O=C(O)CN(CC(= O)O)CCN(CC(=O)O)CC(=O)NCCNC(=O)\C=C\C=1C (=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C =CC(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)C C(O)=O)C(=O)NC2=O; O[C@H]1C[C@@H](O[C@@H ]1CO[P](O)(O)=O)N2C=C(\C=C\C(=O)NCCNC(=O )CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2 =O; C1C(C(OC1N2C=C(C(=O)NC2=O)C=CC(=O)NC CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CO P(=O)(O)O)O |
5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate) |
| 42061 |  TEE |
0 | C2 H5 N S | InChI=1S/C2H5NS/c3-1-2-4/ h1-2,4H,3H2/b2-1-; JLZMZFJVTNYDOT-UPHRSURJSA-N |
C(=CS)N; N\C=C/S; NC=CS; S/C=C\N | 2-AMINO-ETHENETHIOL; 2-THIOETHENAMINE |
| 42062 |  TEF ZINC000058638473 |
2 | C10 H11 N5 O2 | InChI=1S/C10H11N5O2/c11-9 (10(16)17)5-7-1-3-8(4-2-7 )15-13-6-12-14-15/h1-4,6, 9H,5,11H2,(H,16,17)/t9-/m 0/s1; KHTQUIIGXJUWFB-VIFPVBQESA-N |
N[CH](Cc1ccc(cc1)n2ncnn2)C(O)=O; O=C(O)C (N)Cc1ccc(cc1)n2ncnn2; c1cc(ccc1CC(C(=O) O)N)n2ncnn2; N[C@@H](Cc1ccc(cc1)n2ncnn2) C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N)n2ncnn 2 |
4-(2H-tetrazol-2-yl)-L-phenylalanine; p-(2-tetrazolyl)-phenylalanine |
| 42063 |  TEG ZINC000110906804 |
2 | C6 H12 O5 | InChI=1S/C6H12O5/c7-1-2-1 0-3-4-11-5-6(8)9/h7H,1-5H 2,(H,8,9); PRBXPAHXMGDVNQ-UHFFFAOYSA-N |
OCCOCCOCC(O)=O; C(COCCOCC(=O)O)O; C(=O)( O)COCCOCCO |
[2-(2-hydroxyethoxy)ethoxy]acetic acid |
| 42064 |  TEH CHEMBL1468944 ZINC000000359136 |
3 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c15-1 1-8-14(7-6-13-11)12(16)9- 17-10-4-2-1-3-5-10/h1-5H, 6-9H2,(H,13,15); VQOCCTAPSDVOOO-UHFFFAOYSA-N |
c1ccc(cc1)OCC(=O)N2CCNC(=O)C2; O=C1CN(CC N1)C(=O)COc2ccccc2 |
4-(2-phenoxyethanoyl)piperazin-2-one |
| 42065 |  TEI CHEMBL1164729 DB04854 ZINC000000005423 |
4 | C16 H16 N2 O3 S | InChI=1S/C16H16N2O3S/c1-9 (2)8-21-13-5-4-11(6-12(13 )7-17)15-18-10(3)14(22-15 )16(19)20/h4-6,9H,8H2,1-3 H3,(H,19,20); BQSJTQLCZDPROO-UHFFFAOYSA-N |
Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O ; CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2 ; N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O )C |
2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID |
| 42066 |  TEJ ZINC000058661095 |
3 | C27 H38 O4 | InChI=1S/C27H38O4/c1-16(1 2-22-13-17(2)26(30)31-22) 23-9-10-24-19(6-5-11-27(2 3,24)4)7-8-20-14-21(28)15 -25(29)18(20)3/h7-8,16,21 -25,28-29H,2-3,5-6,9-15H2 ,1,4H3/b19-7+,20-8-/t16-, 21+,22-,23+,24-,25-,27+/m 0/s1; SAODSJHDCZTVAT-HPNZEMCUSA-N |
C[CH](C[CH]1CC(=C)C(=O)O1)[CH]2CC[CH]3C( CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; O= C/4OC(CC(C3C2(C)C(\C(=C\C=C1/C(=C)C(O)CC (O)C1)CCC2)CC3)C)CC\4=C; C[C@@H](C[C@H]1 CC(=C)C(=O)O1)[C@H]2CC[C@@H]\3[C@@]2(CCC /C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C; C [C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H ]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H] (O)C4=C; CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CC CC3=CC=C4CC(CC(C4=C)O)O)C |
(1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one; (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone |
| 42067 |  TEK CHEMBL1572228 ZINC000000845899 |
3 | C11 H13 N3 O | InChI=1S/C11H13N3O/c1-3-1 4-10-7-5-4-6-9(10)13-11(1 4)12-8(2)15/h4-7H,3H2,1-2 H3,(H,12,13,15); CTAOPYAHPUKQBH-UHFFFAOYSA-N |
CCn1c(NC(C)=O)nc2ccccc12; CCn1c2ccccc2nc 1NC(=O)C |
~{N}-(1-ethylbenzimidazol-2-yl)ethanamide |
| 42068 |  TEL CHEMBL1136 DB00976 ZINC000009574770 |
0 | C43 H65 N5 O10 | InChI=1S/C43H65N5O10/c1-1 2-33-43(8)37(48(41(53)58- 43)19-14-13-18-47-23-31(4 5-24-47)30-16-15-17-44-22 -30)27(4)34(49)25(2)21-42 (7,54-11)38(28(5)35(50)29 (6)39(52)56-33)57-40-36(5 1)32(46(9)10)20-26(3)55-4 0/h15-17,22-29,32-33,36-3 8,40,51H,12-14,18-21H2,1- 11H3/t25-,26-,27+,28+,29- ,32+,33-,36-,37-,38-,40+, 42-,43-/m1/s1; LJVAJPDWBABPEJ-PNUFFHFMSA-N |
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1) C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C (=O)O2)CCCCn4cc(nc4)c5cccnc5)C; CC[C@H]1 OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H ]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C )(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4c nc(c4)c5cccnc5)C(=O)O[C@]13C)OC; CC[C@@H ]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@] ([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C @H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C) OC)C)C)N(C(=O)O2)CCCCn4cc(nc4)c5cccnc5)C ; CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O [CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C [CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cnc(c4)c 5cccnc5)C(=O)O[C]13C)OC; CC12C(CC)OC(C(C )C(=O)C(C)C(C(CC(C(C(C1N(C(O2)=O)CCCCn3c nc(c3)c4cccnc4)C)=O)C)(OC)C)OC5C(C(N(C)C )CC(O5)C)O)=O |
TELITHROMYCIN; (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside |
| 42069 |  TEM ZINC000006292517 |
5 | C7 H11 N O3 | InChI=1S/C7H11NO3/c9-4-1- 3-8-6-7(11)2-5-10/h1,3-5, 7-8,11H,2,6H2/b3-1+/t7-/m 1/s1; FXITUJNZFYVSNC-RCYFRSRISA-N |
C(C=O)C(CNC=CC=O)O; O[C@@H](CN\C=C\C=O)C C=O; O[CH](CNC=CC=O)CC=O; O=C\C=C\NCC(O) CC=O; C(C=O)C(CN\C=C\C=O)O |
N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE |
| 42070 |  TEN CHEMBL1236251 DB03347 ZINC000001641077 |
1 | C6 H15 O4 P | InChI=1S/C6H15O4P/c1-4-8- 11(7,9-5-2)10-6-3/h4-6H2, 1-3H3; DQWPFSLDHJDLRL-UHFFFAOYSA-N |
O=P(OCC)(OCC)OCC; CCOP(=O)(OCC)OCC; CCO[ P](=O)(OCC)OCC |
TRIETHYL PHOSPHATE |
| 42071 |  TEO DB03343 |
28 | C4 H4 O5 | InChI=1S/C4H6O5/c5-2(4(8) 9)1-3(6)7/h1-2,5-7H,(H,8, 9)/p-2/t2-/m1/s1; QFBHYOKSQPPXHZ-UWTATZPHSA-L |
C(=C(O)[O-])C(C(=O)[O-])O; C(=C(\O)/[O-] )\[C@H](C(=O)[O-])O; O[CH](C=C(O)[O-])C( [O-])=O; [O-]/C(O)=C/C(O)C([O-])=O; O[C@ H](\C=C(O)\[O-])C([O-])=O |
MALATE LIKE INTERMEDIATE |
| 42072 |  TEP CHEMBL190 DB00277 ZINC000018043251 |
23 | C7 H8 N4 O2 | InChI=1S/C7H8N4O2/c1-10-5 -4(8-3-9-5)6(12)11(2)7(10 )13/h3H,1-2H3,(H,8,9); ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
CN1c2c([nH]cn2)C(=O)N(C1=O)C; CN1C(=O)N( C)c2nc[nH]c2C1=O; O=C2N(c1ncnc1C(=O)N2C) C |
THEOPHYLLINE |
| 42073 |  TEQ CHEMBL5178494 |
1 | C21 H19 F N6 | InChI=1S/C21H19FN6/c1-12- 13(5-3-9-24-12)19-10-18(2 7-21-16(22)11-25-28(19)21 )14-4-2-6-17-15(14)7-8-20 (23)26-17/h2-9,11,18-19,2 7H,10H2,1H3,(H2,23,26)/t1 8-,19+/m0/s1; WSRZNMRSHUJOED-RBUKOAKNSA-N |
Cc1ncccc1[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5 nc(N)ccc45; Cc1c(cccn1)[C@H]2C[C@H](Nc3n 2ncc3F)c4cccc5c4ccc(n5)N; Cc1c(cccn1)C2C C(Nc3n2ncc3F)c4cccc5c4ccc(n5)N; Cc1ncccc 1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45 |
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine; 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine |
| 42074 |  TER CHEMBL151993 ZINC000027564039 |
11 | C10 H26 N4 | InChI=1S/C10H26N4/c11-5-1 -2-7-13-9-4-10-14-8-3-6-1 2/h13-14H,1-12H2; DODDBCGMRAFLEB-UHFFFAOYSA-N |
C(CCNCCCNCCCN)CN; N(CCCCN)CCCNCCCN; NCCC CNCCCNCCCN |
N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE; THERMOSPERMINE; PA(334) |
| 42075 |  TES CHEMBL386630 DB00624 ZINC000118912393 |
60 | C19 H28 O2 | InChI=1S/C19H28O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h11,14-17,21H,3 -10H2,1-2H3/t14-,15-,16-, 17-,18-,19-/m0/s1; MUMGGOZAMZWBJJ-DYKIIFRCSA-N |
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C; C[C @]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4 =CC(=O)CC[C@]34C; C[C@]12CC[C@H]3[C@@H]( CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O; C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[C H]1CC[CH]2O; O=C4C=C3C(C2CCC1(C(CCC1O)C2 CC3)C)(C)CC4 |
TESTOSTERONE |
| 42076 |  TET ZINC000098209447 |
1 | C20 H31 F N3 O23 P3 | InChI=1S/C20H31FN3O23P3/c 1-7(26)22-11-15(44-20(6-2 1,18(31)32)46-48(34,35)36 )13(29)8(4-25)43-17(11)45 -50(39,40)47-49(37,38)41- 5-9-12(28)14(30)16(42-9)2 4-3-2-10(27)23-19(24)33/h 2-3,8-9,11-17,25,28-30H,4 -6H2,1H3,(H,22,26)(H,31,3 2)(H,37,38)(H,39,40)(H,23 ,27,33)(H2,34,35,36)/t8-, 9-,11-,12-,13-,14-,15-,16 -,17-,20+/m1/s1; FUDVRUWZNPQAFR-BVDGEXFOSA-N |
O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)CF )C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC( =O)NC2=O)C(O)C3O; CC(=O)N[C@@H]1[C@H]([C @@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](= O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C= CC(=O)NC3=O)O)O)CO)O)O[C@](CF)(C(=O)O)OP (=O)(O)O; CC(=O)N[CH]1[CH](O[CH](CO)[CH] (O)[CH]1O[C](CF)(O[P](O)(O)=O)C(O)=O)O[P ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[ CH]2O)N3C=CC(=O)NC3=O; CC(=O)N[C@H]1[C@H ](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(O [P](O)(O)=O)C(O)=O)O[P@](O)(=O)O[P@](O)( =O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C C(=O)NC3=O; CC(=O)NC1C(C(C(OC1OP(=O)(O)O P(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O )CO)O)OC(CF)(C(=O)O)OP(=O)(O)O |
URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID |
| 42077 |  TEU ZINC000031475103 |
3 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4(15)7(17)8(18)5(16)3-22- 12-11(21)10(20)9(19)6(2-1 4)23-12/h4,6-15,17-21H,1- 3H2/t4-,6-,7-,8-,9-,10+,1 1-,12+/m1/s1; NMELTECMHKKXLF-DGQJZECASA-N |
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H] 1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; C([ C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O )[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O; O =C(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)CO; C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O) O)O)O; OC[CH](O)[CH](O)[CH](O)C(=O)CO[CH ]1O[CH](CO)[CH](O)[CH](O)[CH]1O |
1-O-alpha-D-glucopyranosyl-D-fructose; 1-O-alpha-D-glucosyl-D-fructose; 1-O-D-glucosyl-D-fructose; 1-O-glucosyl-D-fructose |
| 42078 |  TEV |
4 | C6 H6 N2 O3 | InChI=1S/C6H6N2O3/c1-3-2- 4(5(9)10)8-6(11)7-3/h2H2, 1H3,(H,9,10); ZTBNONONIFESFB-UHFFFAOYSA-N |
CC1=NC(=O)N=C(C1)C(=O)O; O=C1N=C(CC(=N1) C)C(O)=O; CC1=NC(=O)N=C(C1)C(O)=O |
6-methyl-2-oxo-2,5-dihydropyrimidine-4-carboxylic acid |
| 42079 |  TEW |
78 | O24 Te W6 | InChI=1S/O6Te.H2O.17O.6W/ c1-7(2,3,4,5)6;;;;;;;;;;; ;;;;;;;;;;;;;/h;1H2;;;;;; ;;;;;;;;;;;;;;;;;/q;;;;;; ;;;;;;;6*-1;;;;;;+1/p-1; JDLYBIMRCSJRQJ-UHFFFAOYSA-M |
[O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1( =O)(O3)(O6[W]2(=O)(O1)(O7[W]1(=O)(O2)(O8 [W](=O)(O94)(O5)(O1)[O-])[O-])[O-])[O-]) [O-])[O] |
6-tungstotellurate(VI) |
| 42080 |  TEX CHEMBL5172923 ZINC000031333229 |
35 | C27 H39 N3 O2 | InChI=1S/C27H39N3O2/c1-8- 27(6,13-9-10-17(2)3)21-11 -12-22-23-19(15-28-24(21) 23)14-20(16-31)29-26(32)2 5(18(4)5)30(22)7/h8,10-12 ,15,18,20,25,28,31H,1,9,1 3-14,16H2,2-7H3,(H,29,32) /t20-,25-,27-/m0/s1; KISDGNGREAJPQR-OICBGKIFSA-N |
CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3C(C)(CC C=C(C)C)C=C)N1C)CO; CC(C)[CH]1N(C)c2ccc( c3[nH]cc(C[CH](CO)NC1=O)c23)[C](C)(CCC=C (C)C)C=C; CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc (C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C) C=C; CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c 2c(ccc3[C@](C)(CCC=C(C)C)C=C)N1C)CO; c1c c(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C( C)([C@H]=C)CC\C=C(/C)C |
(2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one; Teleocidin A 1 |
| 42081 |  TEY CHEMBL2407821 ZINC000096273217 |
1 | C30 H48 N4 O3 | InChI=1S/C30H48N4O3/c1-20 (8-6-15-29(3,4)37)25-12-1 3-26-22(9-7-16-30(25,26)5 )10-11-23-18-27(35)24(28( 36)21(23)2)14-17-34-32-19 -31-33-34/h10-11,19-20,24 -28,35-37H,2,6-9,12-18H2, 1,3-5H3/b22-10+,23-11-/t2 0-,24+,25-,26+,27-,28-,30 -/m1/s1; IFHRQILUGOUOIV-YVUZACRZSA-N |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12 C)=CC=C3C[CH](O)[CH](CCn4ncnn4)[CH](O)C3 =C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/ CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4n cnn4)[C@H](O)C3=C; C[C@H](CCCC(C)(C)O)[C @H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@ H]([C@@H]([C@@H](C3=C)O)CCn4ncnn4)O)C; C C(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C (C3=C)O)CCn4ncnn4)O)C; n1cnnn1CCC4C(O)CC (=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 )\C(=C)C4O |
|
| 42082 |  TEZ CHEMBL1308822 ZINC000000258308 |
2 | C8 H7 N3 O S | InChI=1S/C8H7N3OS/c1-5(12 )9-6-2-3-7-8(4-6)11-13-10 -7/h2-4H,1H3,(H,9,12); DCJCIZAANYCYFG-UHFFFAOYSA-N |
CC(=O)Nc1ccc2nsnc2c1; CC(=O)Nc1ccc2c(c1) nsn2 |
N-(2,1,3-Benzothiadiazol-5-yl)acetamide; ~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide |
| 42083 |  TF0 |
0 | C14 H25 N O11 | InChI=1S/C14H25NO11/c1-4( 18)15-7-12(9(20)6(3-17)24 -13(7)23)26-14-11(22)10(2 1)8(19)5(2-16)25-14/h5-14 ,16-17,19-23H,2-3H2,1H3,( H,15,18)/t5-,6-,7-,8+,9+, 10+,11-,12-,13+,14+/m1/s1; HMQPEDMEOBLSQB-IQKNWYLPSA-N |
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O) [C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O )[C@H]2O; CC(=O)N[C@@H]1[C@H]([C@H]([C@H ](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@ H]([C@H](O2)CO)O)O)O; C2(O)C(OC1C(NC(C)= O)C(OC(C1O)CO)O)OC(CO)C(C2O)O; CC(=O)NC1 C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1 O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose; TF antigen |
| 42084 |  TF1 CHEMBL316388 DB08608 ZINC000003941524 |
2 | C18 H20 F3 N3 O3 | InChI=1S/C18H20F3N3O3/c1- 11-10-24(16(26)17(3,27)18 (19,20)21)12(2)9-23(11)15 (25)14-6-4-13(8-22)5-7-14 /h4-7,11-12,27H,9-10H2,1- 3H3/t11-,12+,17-/m1/s1; IWFSHKKFDSWNLZ-BWACUDIHSA-N |
C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C( =O)[C](C)(O)C(F)(F)F; C[C@@H]1CN([C@@H]( C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O) C(F)(F)F; CC1CN(C(CN1C(=O)C(C)(C(F)(F)F) O)C)C(=O)c2ccc(cc2)C#N; O=C(c1ccc(C#N)cc 1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C; C[ C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F) O)C)C(=O)c2ccc(cc2)C#N |
4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE |
| 42085 |  TF2 DB08609 ZINC000001547315 |
1 | C19 H21 F3 N2 O4 S | InChI=1S/C19H21F3N2O4S/c1 -4-24(14-8-6-5-7-9-14)29( 27,28)15-10-11-16(13(2)12 -15)23-17(25)18(3,26)19(2 0,21)22/h5-12,26H,4H2,1-3 H3,(H,23,25)/t18-/m1/s1; SHEIQJGQDUYUBE-GOSISDBHSA-N |
O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C )C(F)(F)F)c(c2)C; CCN(c1ccccc1)S(=O)(=O) c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O; CCN( c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O )C(F)(F)F)c(C)c2; CCN(c1ccccc1)[S](=O)(= O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2 ; CC[N@@](c1ccccc1)S(=O)(=O)c2ccc(c(c2)C )NC(=O)[C@](C)(C(F)(F)F)O |
(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE |
| 42086 |  TF3 CHEMBL1236255 DB08610 ZINC000016051834 |
15 | C20 H25 Cl N2 O2 | InChI=1S/C20H25ClN2O2/c1- 14(2)17-6-3-15(4-7-17)13- 25-19-8-5-16(11-18(19)21) 12-20(24)23-10-9-22/h3-8, 11,14H,9-10,12-13,22H2,1- 2H3,(H,23,24); DFXJYVQAAFOZDP-UHFFFAOYSA-N |
Clc2cc(ccc2OCc1ccc(cc1)C(C)C)CC(=O)NCCN; CC(C)c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)NCCN ; CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc 1 |
N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE |
| 42087 |  TF4 CHEMBL13960 DB08809 ZINC000003830689 |
4 | C2 H2 Cl2 O2 | InChI=1S/C2H2Cl2O2/c3-1(4 )2(5)6/h1H,(H,5,6); JXTHNDFMNIQAHM-UHFFFAOYSA-N |
ClC(Cl)C(=O)O; C(C(=O)O)(Cl)Cl; OC(=O)C( Cl)Cl |
DICHLORO-ACETIC ACID |
| 42088 |  TF5 DB08611 ZINC000053683246 |
2 | C14 H11 F3 O2 | InChI=1S/C14H11F3O2/c15-1 1-6-5-10(13(16)14(11)17)9 -3-1-2-4-12(9)19-8-7-18/h 1-6,18H,7-8H2; AGXPXFPIOHNDAN-UHFFFAOYSA-N |
OCCOc1ccccc1c2ccc(F)c(F)c2F; c1ccc(c(c1) c2ccc(c(c2F)F)F)OCCO; Fc2ccc(c1ccccc1OCC O)c(F)c2F |
2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL |
| 42089 |  TF6 DB08400 |
0 | C19 H19 F3 N2 O3 | InChI=1S/C19H19F3N2O3/c20 -19(21,22)15-4-5-17(23-12 -15)27-16-3-1-2-14(11-16) 10-13-6-8-24(9-7-13)18(25 )26/h1-5,11-13H,6-10H2,(H ,25,26); KUEKMTNOUPAOBS-UHFFFAOYSA-N |
FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O )O)CC3; c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)C C3CCN(CC3)C(=O)O; OC(=O)N1CCC(CC1)Cc2ccc c(Oc3ccc(cn3)C(F)(F)F)c2 |
4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid |
| 42090 |  TF7 |
1 | C7 H14 N4 O4 S | InChI=1S/C7H14N4O4S/c1-7( 16(14)15,5(8)6(12)13)4-11 -3-2-9-10-11/h2-3,5,14-16 H,4,8H2,1H3,(H,12,13)/t5- ,7-/m0/s1; YZPZKAQMEJGYGB-FSPLSTOPSA-N |
C[C@](Cn1ccnn1)([C@H](C(=O)O)N)S(O)O; O= C(O)C(N)C(S(O)O)(Cn1nncc1)C; C[C](Cn1ccn n1)([CH](N)C(O)=O)[SH](O)O; CC(Cn1ccnn1) (C(C(=O)O)N)S(O)O; C[C@](Cn1ccnn1)([C@@H ](N)C(O)=O)[SH](O)O |
(3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine |
| 42091 |  TF8 |
2 | C6 H12 O6 | InChI=1S/C6H12O6/c1-2(7)3 (8)4(9)5(10)6(11)12/h2-5, 7-10H,1H3,(H,11,12)/t2-,3 -,4-,5+/m0/s1; NBFWIISVIFCMDK-NEEWWZBLSA-N |
C[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O; CC( C(C(C(C(=O)O)O)O)O)O; C[C@@H]([C@@H]([C@ @H]([C@H](C(=O)O)O)O)O)O; C[C@H](O)[C@H] (O)[C@H](O)[C@@H](O)C(O)=O |
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid; (2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrakis(oxidanyl)hexanoic acid |
| 42092 |  TF9 CHEMBL1589 DB00414 ZINC000018067894 |
1 | C15 H20 N2 O4 S | InChI=1S/C15H20N2O4S/c1-1 1(18)12-7-9-14(10-8-12)22 (20,21)17-15(19)16-13-5-3 -2-4-6-13/h7-10,13H,2-6H2 ,1H3,(H2,16,17,19); VGZSUPCWNCWDAN-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2 ; CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CC CCC2 |
acetohexamide; 1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea |
| 42093 |  TFA CHEMBL506259 ZINC000003860798 |
135 | C2 H F3 O2 | InChI=1S/C2HF3O2/c3-2(4,5 )1(6)7/h(H,6,7); DTQVDTLACAAQTR-UHFFFAOYSA-N |
FC(F)(F)C(=O)O; OC(=O)C(F)(F)F; C(=O)(C( F)(F)F)O |
trifluoroacetic acid |
| 42094 |  TFB ZINC000002164321 |
33 | C5 H8 O3 | InChI=1S/C5H8O3/c6-5(7)4- 2-1-3-8-4/h4H,1-3H2,(H,6, 7)/t4-/m0/s1; UJJLJRQIPMGXEZ-BYPYZUCNSA-N |
C1CC(OC1)C(=O)O; O=C(O)C1OCCC1; C1C[C@H] (OC1)C(=O)O; OC(=O)[C@@H]1CCCO1; OC(=O)[ CH]1CCCO1 |
TETRAHYDROFURAN-2-CARBOXYLIC ACID |
| 42095 |  TFC CHEMBL89506 DB08612 ZINC000034803731 |
1 | C11 H19 F3 O S | InChI=1S/C11H19F3OS/c1-2- 3-4-5-6-7-8-16-9-10(15)11 (12,13)14/h2-9H2,1H3; WMQHRXUKAYSPPK-UHFFFAOYSA-N |
FC(F)(F)C(=O)CSCCCCCCCC; CCCCCCCCSCC(=O) C(F)(F)F |
1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE |
| 42096 |  TFD CHEMBL2392771 ZINC000020458540 |
1 | C18 H16 Cl F3 N6 | InChI=1S/C18H16ClF3N6/c1- 11-15(19)17(28-16(26-11)1 2-5-2-3-8-23-12)25-10-9-2 4-14-7-4-6-13(27-14)18(20 ,21)22/h2-8H,9-10H2,1H3,( H,24,27)(H,25,26,28); BDLJLGRTYOMPEG-UHFFFAOYSA-N |
Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F) (F)F)Cl; Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F )c1Cl)c3ccccn3; FC(F)(F)c1nc(ccc1)NCCNc2 nc(nc(c2Cl)C)c3ncccc3 |
N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine |
| 42097 |  TFE ZINC000058632786 |
0 | C12 H16 F3 N2 O9 P | InChI=1S/C12H16F3N2O9P/c1 -5-2-17(11(20)16-9(5)19)1 0-8(24-4-12(13,14)15)7(18 )6(26-10)3-25-27(21,22)23 /h2,6-8,10,18H,3-4H2,1H3, (H,16,19,20)(H2,21,22,23) /t6-,7-,8-,10-/m1/s1; YTGJEPUSXBDJRJ-FDDDBJFASA-N |
FC(F)(F)COC2C(O)C(OC2N1C(=O)NC(=O)C(=C1) C)COP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@H]2[ C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC( F)(F)F; CC1=CN([CH]2O[CH](CO[P](O)(O)=O) [CH](O)[CH]2OCC(F)(F)F)C(=O)NC1=O; CC1=C N([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[ C@H]2OCC(F)(F)F)C(=O)NC1=O; CC1=CN(C(=O) NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC(F)(F) F |
2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE |
| 42098 |  TFF ZINC000058655529 |
1 | C12 H17 F4 N2 O12 P3 | InChI=1S/C12H17F4N2O12P3/ c1-5-3-18(10(21)17-9(5)20 )8-2-6(19)7(30-8)4-29-33( 27,28)12(15,16)31(22,23)1 1(13,14)32(24,25)26/h3,6- 8,19H,2,4H2,1H3,(H,22,23) (H,27,28)(H,17,20,21)(H2, 24,25,26)/t6-,7+,8+/m0/s1; HHJYLFURQLSDJT-XLPZGREQSA-N |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C(F )(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O )NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP( =O)(C(F)(F)P(=O)(C(F)(F)P(=O)(O)O)O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O 2)CO[P@@](=O)(C(F)(F)[P@@](=O)(C(F)(F)P( =O)(O)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@ @H](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F) [P](O)(O)=O)O2)C(=O)NC1=O |
5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine |
| 42099 |  TFG DB08613 ZINC000016052634 |
9 | C19 H16 F3 N3 O3 S | InChI=1S/C19H16F3N3O3S/c2 0-19(21,22)18(27,28)15-7- 6-14(29-15)17(26)24-8-9-2 5-13(10-23-16(25)11-24)12 -4-2-1-3-5-12/h1-7,10,27- 28H,8-9,11H2; OFBFUNBBOQCNFX-UHFFFAOYSA-N |
O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2 ccccc2)n3CC4; OC(O)(c1sc(cc1)C(=O)N2CCn3 c(C2)ncc3c4ccccc4)C(F)(F)F; c1ccc(cc1)c2 cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O )O |
2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL |
| 42100 |  TFH CHEMBL142438 DB09152 |
0 | N2 | InChI=1/N2/c1-2; IJGRMHOSHXDMSA-UHFFFAOYAF |
N#N | NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE |
| 42101 |  TFI DB03202 ZINC000003870765 |
1 | C19 H22 F3 N5 O5 S | InChI=1S/C19H22F3N5O5S/c1 -10(2)15(16(29)19(20,21)2 2)25-14(28)9-27-17(11-4-6 -12(23)7-5-11)24-8-13(18( 27)30)26-33(3,31)32/h4-8, 10,15,26H,9,23H2,1-3H3,(H ,25,28)/t15-/m0/s1; JWSWTHSJMGVOKE-HNNXBMFYSA-N |
FC(F)(F)C(=O)C(NC(=O)CN2C(=O)C(=CN=C2c1c cc(N)cc1)NS(=O)(=O)C)C(C)C; CC(C)[C@@H]( C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(= O)(=O)C)c2ccc(cc2)N; CC(C)[CH](NC(=O)CN1 C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C (=O)C(F)(F)F; CC(C)[C@H](NC(=O)CN1C(=O)C (=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C( F)(F)F; CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C( =NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N |
2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE |
| 42102 |  TFJ CHEMBL5570053 |
1 | C32 H58 N2 O8 | InChI=1S/C32H58N2O8/c1-9- 34(21-35)18-16-24(5)31(39 -8)25(6)26(42-32(37)27-12 -11-19-40-27)15-14-23(4)2 9(38-7)20-28(22(2)3)41-30 (36)13-10-17-33/h16,18,21 -29,31H,9-15,17,19-20,33H 2,1-8H3/b18-16+/t23-,24+, 25-,26+,27+,28-,29-,31+/m 0/s1; DFAGFTKICVXUOP-RYYFKAAMSA-N |
CCN(C=O)C=C[CH](C)[CH](OC)[CH](C)[CH](CC [CH](C)[CH](C[CH](OC(=O)CCCN)C(C)C)OC)OC (=O)[CH]1CCCO1; CCN(/C=C/[C@@H](C)[C@H]( [C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H]( C(C)C)OC(=O)CCCN)OC)OC(=O)[C@H]1CCCO1)OC )C=O; CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C @@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC( =O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1; CCN( C=CC(C)C(C(C)C(CCC(C)C(CC(C(C)C)OC(=O)CC CN)OC)OC(=O)C1CCCO1)OC)C=O; N(C=O)([C@H] =CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN )C)OC(C1OCCC1)=O)OC)C)CC |
(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate |
| 42103 |  TFK DB08614 ZINC000003870910 |
1 | C20 H23 F3 N4 O5 S | InChI=1S/C20H23F3N4O5S/c1 -12(2)17(18(29)20(21,22)2 3)25-16(28)11-27-15(13-7- 5-4-6-8-13)10-9-14(19(27) 30)26-33(31,32)24-3/h4-10 ,12,17,24,26H,11H2,1-3H3, (H,25,28)/t17-/m0/s1; MYFMPKCOIMRDDD-KRWDZBQOSA-N |
O=C(NC(C(=O)C(F)(F)F)C(C)C)CN1C(=CC=C(C1 =O)NS(=O)(=O)NC)c2ccccc2; CC(C)C(C(=O)C( F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)N C)c2ccccc2; CN[S](=O)(=O)NC1=CC=C(N(CC(= O)N[CH](C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc 2; CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C( =CC=C(C1=O)NS(=O)(=O)NC)c2ccccc2; CN[S]( =O)(=O)NC1=CC=C(N(CC(=O)N[C@@H](C(C)C)C( =O)C(F)(F)F)C1=O)c2ccccc2 |
3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE |
| 42104 |  TFL DB08615 ZINC000038539054 |
1 | C16 H17 N2 O S | InChI=1S/C16H16N2OS/c1-17 (2)12-6-4-11(5-7-12)16-18 (3)14-9-8-13(19)10-15(14) 20-16/h4-10H,1-3H3/p+1; NOVJJPLRUMZSDK-UHFFFAOYSA-O |
Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3; C N(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C; C[n+ ]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O |
2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM |
| 42105 |  TFM CHEMBL323542 DB02991 ZINC000003872533 |
2 | C10 H11 F3 N2 S | InChI=1S/C10H11F3N2S/c1-2 -16-9(14)15-8-5-3-7(4-6-8 )10(11,12)13/h3-6H,2H2,1H 3,(H2,14,15); LCMOXIFARISMOH-UHFFFAOYSA-N |
CCSC(=Nc1ccc(cc1)C(F)(F)F)N; CCSC(N)=Nc1 ccc(cc1)C(F)(F)F; FC(F)(F)c1ccc(\N=C(/SC C)N)cc1 |
S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA |
| 42106 |  TFN CHEMBL4589300 ZINC000034417662 |
1 | C24 H33 N5 O5 S | InChI=1S/C24H33N5O5S/c1-2 4(2,3)34-15-20(29-35(32,3 3)16-18-7-5-4-6-8-18)23(3 1)28-14-21(30)27-13-17-9- 11-19(12-10-17)22(25)26/h 4-12,20,29H,13-16H2,1-3H3 ,(H3,25,26)(H,27,30)(H,28 ,31)/t20-/m1/s1; NAEBSNBHOZLKPM-HXUWFJFHSA-N |
[H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H]( COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N; CC(C) (C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC (=O)NCc2ccc(cc2)C(N)=N; O=S(=O)(NC(C(=O) NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C )Cc2ccccc2; CC(C)(C)OC[C@@H](N[S](=O)(=O )Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)= N; CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C (=N)N)NS(=O)(=O)Cc2ccccc2 |
N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide |
| 42107 |  TFO CHEMBL483 DB14126 ZINC000001543475 |
1 | C9 H14 N5 O4 P | InChI=1S/C9H14N5O4P/c1-6( 18-5-19(15,16)17)2-14-4-1 3-7-8(10)11-3-12-9(7)14/h 3-4,6H,2,5H2,1H3,(H2,10,1 1,12)(H2,15,16,17)/t6-/m1 /s1; SGOIRFVFHAKUTI-ZCFIWIBFSA-N |
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O; O=P( O)(O)COC(C)Cn1c2ncnc(c2nc1)N; CC(Cn1cnc2 c1ncnc2N)OCP(=O)(O)O; C[C@H](Cn1cnc2c(N) ncnc12)OC[P](O)(O)=O; C[CH](Cn1cnc2c(N)n cnc12)OC[P](O)(O)=O |
[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID; TENOFOVIR |
| 42108 |  TFP CHEMBL422 DB00831 ZINC000019418959 |
114 | C21 H24 F3 N3 S | InChI=1S/C21H24F3N3S/c1-2 5-11-13-26(14-12-25)9-4-1 0-27-17-5-2-3-6-19(17)28- 20-8-7-16(15-18(20)27)21( 22,23)24/h2-3,5-8,15H,4,9 -14H2,1H3; ZEWQUBUPAILYHI-UHFFFAOYSA-N |
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F) (F)F; CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C( F)(F)F)CC1; FC(F)(F)c2cc1N(c3c(Sc1cc2)cc cc3)CCCN4CCN(C)CC4 |
10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE |
| 42109 |  TFQ DB08617 ZINC000024981830 |
1 | C11 H12 F3 N O2 | InChI=1S/C11H12F3NO2/c12- 11(13,14)6-8-3-1-7(2-4-8) 5-9(15)10(16)17/h1-4,9H,5 -6,15H2,(H,16,17)/t9-/m0/ s1; VXIZYDKGLBPCAQ-VIFPVBQESA-N |
c1cc(ccc1C[C@@H](C(=O)O)N)CC(F)(F)F; N[C H](Cc1ccc(CC(F)(F)F)cc1)C(O)=O; c1cc(ccc 1CC(C(=O)O)N)CC(F)(F)F; N[C@@H](Cc1ccc(C C(F)(F)F)cc1)C(O)=O; FC(F)(F)Cc1ccc(cc1) CC(C(=O)O)N |
4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE |
| 42110 |  TFR ZINC000095920560 |
4 | C11 H19 F3 N2 O4 | InChI=1S/C11H19F3N2O4/c1- 6(9(18)11(12,13)14)16-8(1 7)5-3-2-4-7(15)10(19)20/h 6-7,9,18H,2-5,15H2,1H3,(H ,16,17)(H,19,20)/t6-,7-,9 +/m1/s1; GCYIIHHJPYOBBJ-BHNWBGBOSA-N |
FC(F)(F)C(O)C(NC(=O)CCCCC(C(=O)O)N)C; C[ CH](NC(=O)CCCC[CH](N)C(O)=O)[CH](O)C(F)( F)F; C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[ C@H](O)C(F)(F)F; CC(C(C(F)(F)F)O)NC(=O)C CCCC(C(=O)O)N; C[C@H]([C@@H](C(F)(F)F)O) NC(=O)CCCC[C@H](C(=O)O)N |
(2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid |
| 42111 |  TFS CHEMBL1236265 ZINC000011027584 |
2 | C H F3 O3 S | InChI=1S/CHF3O3S/c2-1(3,4 )8(5,6)7/h(H,5,6,7); ITMCEJHCFYSIIV-UHFFFAOYSA-N |
O[S](=O)(=O)C(F)(F)F; C(F)(F)(F)S(=O)(=O )O; FC(F)(F)S(=O)(=O)O |
trifluoromethanesulfonic acid |
| 42112 |  TFT ZINC000058632808 |
0 | C9 H13 N2 O8 P | InChI=1S/C9H13N2O8P/c1-4- 2-11(9(14)10-7(4)13)8-6(1 2)5(3-18-8)19-20(15,16)17 /h2,5-6,8,12H,3H2,1H3,(H, 10,13,14)(H2,15,16,17)/t5 -,6+,8+/m0/s1; DXLJIGGNYCUWOF-SHYZEUOFSA-N |
CC1=CN([CH]2OC[CH](O[P](O)(O)=O)[CH]2O)C (=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C(C(CO2)O P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@ @H]([C@H](CO2)OP(=O)(O)O)O; CC1=CN([C@@H ]2OC[C@H](O[P](O)(O)=O)[C@H]2O)C(=O)NC1= O; O=C1NC(=O)N(C=C1C)C2OCC(OP(=O)(O)O)C2 O |
(L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE |
| 42113 |  TFU |
6 | C7 H14 O4 Se | InChI=1S/C7H14O4Se/c1-3-4 (8)5(9)6(10)7(11-3)12-2/h 3-10H,1-2H3/t3-,4+,5+,6-, 7+/m0/s1; VHTNTJQSKJZERS-CXNFULCWSA-N |
C[Se][CH]1O[CH](C)[CH](O)[CH](O)[CH]1O; C[Se][C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[ C@@H]1O; CC1C(C(C(C(O1)[Se]C)O)O)O; C[C@ H]1[C@H]([C@H]([C@@H]([C@H](O1)[Se]C)O)O )O |
methyl 1-seleno-beta-L-fucopyranoside; (2S,3S,4R,5S,6R)-2-methyl-6-methylselanyl-oxane-3,4,5-triol; methyl 6-deoxy-1-seleno-beta-L-galactopyranoside; methyl 1-seleno-beta-L-fucoside; methyl 1-seleno-L-fucoside; methyl 1-seleno-fucoside |
| 42114 |  TFV CHEMBL2375628 |
1 | C18 H16 Cl F3 N6 | InChI=1S/C18H16ClF3N6/c1- 11-15(19)17(28-16(27-11)1 3-4-2-3-7-23-13)25-9-8-24 -14-6-5-12(10-26-14)18(20 ,21)22/h2-7,10H,8-9H2,1H3 ,(H,24,26)(H,25,27,28); RKRMHCLBTVBYAU-UHFFFAOYSA-N |
FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3n cccc3; Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c 1Cl)c3ccccn3; Cc1c(c(nc(n1)c2ccccn2)NCCN c3ccc(cn3)C(F)(F)F)Cl |
N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine |
| 42115 |  TFW ZINC000198677908 |
0 | C11 H9 F3 N2 O2 | InChI=1S/C11H9F3N2O2/c12- 6-2-5-4(1-7(15)11(17)18)3 -16-10(5)9(14)8(6)13/h2-3 ,7,16H,1,15H2,(H,17,18)/t 7-/m0/s1; HXKYSCPIZTWTQH-ZETCQYMHSA-N |
c1c2c(c[nH]c2c(c(c1F)F)F)C[C@@H](C(=O)O) N; N[C@@H](Cc1c[nH]c2c(F)c(F)c(F)cc12)C( O)=O; c1c2c(c[nH]c2c(c(c1F)F)F)CC(C(=O)O )N; N[CH](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(O )=O |
5,6,7-trifluoro-tryptophan; (2S)-2-azanyl-3-[5,6,7-tris(fluoranyl)-1H-indol-3-yl]propanoic acid |
| 42116 |  TFX CHEMBL57267 ZINC000003861628 |
53 | C17 H19 N2 S | InChI=1S/C17H19N2S/c1-12- 5-10-15-16(11-12)20-17(19 (15)4)13-6-8-14(9-7-13)18 (2)3/h5-11H,1-4H3/q+1; FXEKRIDRIFBJOR-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C; Cc1 ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C; s2c1 cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C |
2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium; Thioflavin T |
| 42117 |  TFY CHEMBL2407822 ZINC000096273216 |
1 | C30 H48 N4 O3 | InChI=1S/C30H48N4O3/c1-20 (8-6-15-29(3,4)37)25-12-1 3-26-22(9-7-16-30(25,26)5 )10-11-23-18-27(35)24(28( 36)21(23)2)14-17-34-19-31 -32-33-34/h10-11,19-20,24 -28,35-37H,2,6-9,12-18H2, 1,3-5H3/b22-10+,23-11-/t2 0-,24+,25-,26+,27-,28-,30 -/m1/s1; JNEGSYOGGVGOIX-YVUZACRZSA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C( C(C3=C)O)CCn4cnnn4)O)C; n1nnn(c1)CCC4C(O )CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CC C23)\C(=C)C4O; C[CH](CCCC(C)(C)O)[CH]1CC [CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4 cnnn4)[CH](O)C3=C; C[C@H](CCCC(C)(C)O)[C @H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H ](O)[C@H](CCn4cnnn4)[C@H](O)C3=C; C[C@H] (CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/ C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)C Cn4cnnn4)O)C |
|
| 42118 |  TFZ CHEMBL1615252 ZINC000002168844 |
2 | C14 H10 F3 N O | InChI=1S/C14H10F3NO/c15-1 4(16,17)12-9-5-4-8-11(12) 13(19)18-10-6-2-1-3-7-10/ h1-9H,(H,18,19); ZKPGLQPSAPAFAP-UHFFFAOYSA-N |
FC(F)(F)c1ccccc1C(=O)Nc2ccccc2; c1ccc(cc 1)NC(=O)c2ccccc2C(F)(F)F |
N-phenyl-2-(trifluoromethyl)benzamide |
| 42119 |  TG |
0 | C9 H11 N5 O7 P | InChI=1S/C9H11N5O7P/c10-9 -12-6-4(7(16)13-9)11-2-14 (6)8-5(15)3(1-20-8)21-22( 17,18)19/h2-3,5,8,15H,1H2 ,(H,17,18,19)(H3,10,12,13 ,16)/t3-,5+,8+/m0/s1; RGZPMPBDCRFFGY-OTEWCHCRSA-N |
c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H ](O[P](O)(=O)=O)[C@H]3O; c1nc2c(n1[C@H]3 [C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P ](O)(=O)=O)[CH]3O |
2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one |
| 42120 |  TG0 CHEMBL3260851 ZINC000098209448 |
4 | C24 H26 N4 O3 S | InChI=1S/C24H26N4O3S/c1-1 4-19(4-3-5-20(14)25)24(31 )28-12-18(29)10-21(28)23( 30)26-11-16-6-8-17(9-7-16 )22-15(2)27-13-32-22/h3-9 ,13,18,21,29H,10-12,25H2, 1-2H3,(H,26,30)/t18-,21+/ m1/s1; AFUSGLDYQSDIEU-NQIIRXRSSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)c4cccc(N)c4C)cc2; Cc1c(cccc1N)C(=O)N2C C(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O; O=C( c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3sc nc3C)cc4; Cc1c(cccc1N)C(=O)N2C[C@@H](C[C @H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O; Cc1nc sc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O )c4cccc(N)c4C)cc2 |
(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide |
| 42121 |  TG1 CHEMBL96926 ZINC000008195655 |
18 | C34 H50 O12 | InChI=1S/C34H50O12/c1-9-1 2-13-14-15-17-24(37)43-28 -26-25(20(5)27(28)44-30(3 8)19(4)11-3)29-34(41,33(8 ,40)31(39)45-29)22(42-23( 36)16-10-2)18-32(26,7)46- 21(6)35/h11,22,26-29,40-4 1H,9-10,12-18H2,1-8H3/b19 -11-/t22-,26+,27-,28-,29- ,32-,33+,34+/m0/s1; IXFPJGBNCFXKPI-FSIHEZPISA-N |
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC( =O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2( C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O ; O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)C(OC(=O) CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C 3(O)C)C)C; CCCCCCCC(=O)O[C@@H]1[C@@H](OC (=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C) (O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H ]12)OC(=O)CCC)C; CCCCCCCC(=O)O[CH]1[CH]( OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[ C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O) CCC)C; CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(= CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C( C(=O)O3)(C)O)O |
OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OX Y]-2-OXO-4-(1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER; THAPSIGARGIN |
| 42122 |  TG2 |
3 | C18 H17 N O4 | InChI=1S/C18H17NO4/c20-17 (21)16-10-15(11-19-16)23- 18(22)14-8-6-13(7-9-14)12 -4-2-1-3-5-12/h1-9,15-16, 19H,10-11H2,(H,20,21)/t15 -,16-/m1/s1; GCIZCIZLSHSWDS-HZPDHXFCSA-N |
c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O) O; OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2) c3ccccc3; OC(=O)[C@H]1C[C@H](CN1)OC(=O)c 2ccc(cc2)c3ccccc3 |
4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid |
| 42123 |  TG3 |
6 | C33 H52 N4 O8 | InChI=1S/C33H52N4O8/c1-8- 43-27(38)15-14-25(19-24-1 6-17-34-29(24)39)35-30(40 )26(18-21(2)3)36-31(41)28 (22(4)45-33(5,6)7)37-32(4 2)44-20-23-12-10-9-11-13- 23/h9-13,21-22,24-26,28H, 8,14-20H2,1-7H3,(H,34,39) (H,35,40)(H,36,41)(H,37,4 2)/t22-,24+,25-,26+,28+/m 1/s1; GENYQFMDDNZIRG-UCWBBBRQSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C) C)NC(=O)OCc2ccccc2; CCOC(=O)CCC(CC1CCNC1 =O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C) NC(=O)OCc2ccccc2; CCOC(=O)CC[CH](C[CH]1C CNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(= O)OCc2ccccc2)[CH](C)OC(C)(C)C; CCOC(=O)C C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C) C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C )OC(C)(C)C |
ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
| 42124 |  TG4 |
1 | C14 H23 N3 O3 S | InChI=1S/C14H23N3O3S/c1-2 -3-9-16-11-14(18)17-10-8- 12-4-6-13(7-5-12)21(15,19 )20/h4-7,16H,2-3,8-11H2,1 H3,(H,17,18)(H2,15,19,20); IQOGKBSHXIOYJQ-UHFFFAOYSA-N |
CCCCNCC(=O)NCCc1ccc(cc1)S(=O)(=O)N; CCCC NCC(=O)NCCc1ccc(cc1)[S](N)(=O)=O |
2-(butylamino)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide |
| 42125 |  TG5 ZINC000003426963 |
1 | C12 H19 N3 O3 S | InChI=1S/C12H19N3O3S/c1-2 -3-8-14-9-12(16)15-10-4-6 -11(7-5-10)19(13,17)18/h4 -7,14H,2-3,8-9H2,1H3,(H,1 5,16)(H2,13,17,18); RSJVJFMYAFZYGN-UHFFFAOYSA-N |
CCCCNCC(=O)Nc1ccc(cc1)[S](N)(=O)=O; CCCC NCC(=O)Nc1ccc(cc1)S(=O)(=O)N |
2-(butylamino)-~{N}-(4-sulfamoylphenyl)ethanamide |
| 42126 |  TG6 DB04277 ZINC000085550138 |
5 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-1-3( 8)5(10)6(11)4(9)2-15-16(1 2,13)14/h4-7,9-11H,1-2H2, (H2,12,13,14)/t4-,5-,6+/m 1/s1; GSXOAOHZAIYLCY-PBXRRBTRSA-N |
OCC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)= O; O=P(OCC(O)C(O)C(O)C(=O)CO)(O)O; OCC(= O)[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(O)= O; C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O; C([ C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)( O)O |
6-O-phosphono-D-tagatose |
| 42127 |  TG7 |
2 | C21 H15 N3 O4 | InChI=1S/C21H15N3O4/c25-2 0(26)15-10-9-14(12-16(15) 21(27)28)22-19-18(13-6-2- 1-3-7-13)23-17-8-4-5-11-2 4(17)19/h1-12,22H,(H,25,2 6)(H,27,28); RSBAGHOCQVUFFP-UHFFFAOYSA-N |
OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C( O)=O; c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)= O)cc2)c4ccccc4; c1ccc(cc1)c2c(n3ccccc3n2 )Nc4ccc(c(c4)C(=O)O)C(=O)O |
4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid |
| 42128 |  TG8 CHEMBL399755 |
2 | C18 H22 N6 O11 P2 | InChI=1S/C18H22N6O11P2/c1 -20-10-5-3-2-4-9(10)18(26 )34-14-11(6-32-37(30,31)3 5-36(27,28)29)33-17(13(14 )25)24-8-23-12-15(19)21-7 -22-16(12)24/h2-5,7-8,11, 13-14,17,20,25H,6H2,1H3,( H,30,31)(H2,19,21,22)(H2, 27,28,29)/t11-,13-,14-,17 -/m1/s1; ANMCUTJZONROBG-LSCFUAHRSA-N |
CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2C O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 ; CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncn c4N)COP(=O)(O)OP(=O)(O)O; CNc1ccccc1C(=O )O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3n cnc4N)COP(=O)(O)OP(=O)(O)O; CNc1ccccc1C( =O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P]( O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
| 42129 |  TG9 |
1 | C17 H21 N3 S | InChI=1S/C17H21N3S/c18-16 (19)15-11-14(12-7-3-1-4-8 -12)17(21-15)20-13-9-5-2- 6-10-13/h1,3-4,7-8,11,13, 20H,2,5-6,9-10H2,(H3,18,1 9); LKLBQIAVDGFJNW-UHFFFAOYSA-N |
NC(=N)c1sc(NC2CCCCC2)c(c1)c3ccccc3; [H]/ N=C(/c1cc(c(s1)NC2CCCCC2)c3ccccc3)\N; c1 ccc(cc1)c2cc(sc2NC3CCCCC3)C(=N)N |
5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide |
| 42130 |  TGA ZINC000044169189 |
2 | C8 H16 O6 S | InChI=1S/C8H16O6S/c9-3-4- 5(10)6(11)7(12)8(14-4)13- 1-2-15/h4-12,15H,1-3H2/t4 -,5+,6+,7-,8-/m1/s1; HUYFGRHVKQZODJ-DWOUCZDBSA-N |
C(CS)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1) CO)O)O)O; OC[CH]1O[CH](OCCS)[CH](O)[CH]( O)[CH]1O; C(CS)OC1C(C(C(C(O1)CO)O)O)O; O C[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@ H]1O |
2-sulfanylethyl beta-D-galactopyranoside; 2-sulfanylethyl beta-D-galactoside; 2-sulfanylethyl D-galactoside; 2-sulfanylethyl galactoside |
| 42131 |  TGB |
2 | C18 H23 N6 O13 P3 S | InChI=1S/C18H23N6O13P3S/c 1-20-10-5-3-2-4-9(10)18(2 6)35-14-11(6-33-38(27,28) 36-39(29,30)37-40(31,32)4 1)34-17(13(14)25)24-8-23- 12-15(19)21-7-22-16(12)24 /h2-5,7-8,11,13-14,17,20, 25H,6H2,1H3,(H,27,28)(H,2 9,30)(H2,19,21,22)(H2,31, 32,41)/t11-,13-,14-,17-/m 1/s1; MAHRZZRRCDZDJN-LSCFUAHRSA-N |
CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@ H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O P(=O)(O)S; CNc1ccccc1C(=O)O[CH]2[CH](O)[ CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O) (S)=O)n3cnc4c(N)ncnc34; CNc1ccccc1C(=O)O [C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(= O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc 34; CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3n cnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S |
[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid |
| 42132 |  TGC ZINC000197367232 |
1 | C25 H40 N7 O19 P3 S2 | InChI=1S/C25H40N7O19P3S2/ c1-25(2,20(38)23(39)28-4- 3-14(33)27-5-6-56-16(36)9 -55-8-15(34)35)10-48-54(4 5,46)51-53(43,44)47-7-13- 19(50-52(40,41)42)18(37)2 4(49-13)32-12-31-17-21(26 )29-11-30-22(17)32/h11-13 ,18-20,24,37-38H,3-10H2,1 -2H3,(H,27,33)(H,28,39)(H ,34,35)(H,43,44)(H,45,46) (H2,26,29,30)(H2,40,41,42 )/t13-,18-,19-,20+,24-/m1 /s1; GKSSRSUPHZUOQO-ITIYDSSPSA-N |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)CSCC(=O)O)O; CC(C)(CO[P@](=O)( O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C (=O)NCCC(=O)NCCSC(=O)CSCC(=O)O)O; CC(C)( CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H ]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N) ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS CC(O)=O; O=C(O)CSCC(=O)SCCNC(=O)CCNC(=O) C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2c nc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH] (O)C(=O)NCCC(=O)NCCSC(=O)CSCC(O)=O |
3-thiaglutaryl-CoA; (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide |
| 42133 |  TGD CHEMBL4535505 |
1 | C6 H12 O5 | InChI=1S/C6H12O5/c1-3(8)5 (10)6(11)4(9)2-7/h4-7,9-1 1H,2H2,1H3/t4-,5-,6+/m1/s 1; IXDZFGATLNCIOI-PBXRRBTRSA-N |
CC(=O)[CH](O)[CH](O)[CH](O)CO; CC(=O)C(C (C(CO)O)O)O; CC(=O)C(O)C(O)C(CO)O; CC(=O )[C@@H](O)[C@@H](O)[C@H](O)CO; CC(=O)[C@ H]([C@H]([C@@H](CO)O)O)O |
1-deoxy-D-tagatose |
| 42134 |  TGE CHEMBL551052 ZINC000043025379 |
1 | C24 H32 N6 O4 | InChI=1S/C24H32N6O4/c1-3- 11-33-14-10-30-21-15-19(1 8-4-5-22(32-2)27-16-18)26 -17-20(21)28-23(24(30)31) 25-6-7-29-8-12-34-13-9-29 /h4-5,15-17H,3,6-14H2,1-2 H3,(H,25,28); OFRWMWHKNKWEHT-UHFFFAOYSA-N |
CCCOCCN1c2cc(ncc2N=C(C1=O)NCCN3CCOCC3)c4 ccc(nc4)OC; O=C2N(c3cc(ncc3N=C2NCCN1CCOC C1)c4ccc(OC)nc4)CCOCCC; CCCOCCN1C(=O)C(= Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4 |
7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one |
| 42135 |  TGF CHEMBL1236268 DB02067 ZINC000055398661 |
4 | C30 H37 N9 O13 | InChI=1S/C30H37N9O13/c31- 30-37-24-23(26(46)38-30)3 9(13-40)16(12-33-24)11-32 -15-3-1-14(2-4-15)25(45)3 6-19(29(51)52)6-9-21(42)3 4-17(27(47)48)5-8-20(41)3 5-18(28(49)50)7-10-22(43) 44/h1-4,13,16-19,32H,5-12 H2,(H,34,42)(H,35,41)(H,3 6,45)(H,43,44)(H,47,48)(H ,49,50)(H,51,52)(H4,31,33 ,37,38,46)/t16-,17-,18-,1 9-/m0/s1; ZLOMJLIQXBKNHU-VJANTYMQSA-N |
NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[ CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C (O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1; NC1=NC2 =C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H] (CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O) C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1; O=C(O) C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(= O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N) C=O)CCC(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)NC (CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O )NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N; c1cc(cc c1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C @@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC[C@ H]2CNC3=C(N2C=O)C(=O)NC(=N3)N |
2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAM INO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID; TRIGLU-5-FORMYL-TETRAHYDROFOLATE |
| 42136 |  TGG ZINC000013451235 |
5 | C14 H21 N3 O10 S | InChI=1S/C14H21N3O10S/c15 -6(13(24)25)1-2-9(18)17-7 (12(23)16-4-11(21)22)5-28 -8(14(26)27)3-10(19)20/h6 -8H,1-5,15H2,(H,16,23)(H, 17,18)(H,19,20)(H,21,22)( H,24,25)(H,26,27)/t6-,7-, 8+/m0/s1; PWCIUOASSAHGHI-BIIVOSGPSA-N |
C(CC(=O)N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C (=O)NCC(=O)O)[C@@H](C(=O)O)N; O=C(O)C(SC C(NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)CC(=O )O; C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)N CC(=O)O)C(C(=O)O)N; N[CH](CCC(=O)N[CH](C S[CH](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)= O; N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)= O)C(O)=O)C(=O)NCC(O)=O)C(O)=O |
GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE |
| 42137 |  TGH |
0 | C13 H15 N3 O6 | InChI=1S/C13H15N3O6/c14-7 (12(19)20)3-5-4-15-9-6(5) 1-2-8(10(9)17)16-11(18)13 (21)22/h1-2,4,7,11,15-18H ,3,14H2,(H,19,20)(H,21,22 )/t7-,11-/m0/s1; MBJXCQRMERAPOO-CPCISQLKSA-N |
NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O; N[CH](Cc1c[nH]c2c(O)c(N[CH](O)C(O)=O)ccc 12)C(O)=O; c1cc(c(c2c1c(c[nH]2)CC(C(=O)O )N)O)NC(C(=O)O)O; N[C@@H](Cc1c[nH]c2c(O) c(N[C@@H](O)C(O)=O)ccc12)C(O)=O; c1cc(c( c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)N[C@H](C (=O)O)O |
6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan |
| 42138 |  TGI CHEMBL1027 DB00906 ZINC000003831531 |
4 | C20 H25 N O2 S2 | InChI=1S/C20H25NO2S2/c1-1 4-7-11-24-18(14)17(19-15( 2)8-12-25-19)6-4-10-21-9- 3-5-16(13-21)20(22)23/h6- 8,11-12,16H,3-5,9-10,13H2 ,1-2H3,(H,22,23)/t16-/m1/ s1; PBJUNZJWGZTSKL-MRXNPFEDSA-N |
Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3) C; Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3 sccc3C; Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O) \c1sccc1C; Cc1ccsc1C(=CCCN2CCC[CH](C2)C( O)=O)c3sccc3C; Cc1ccsc1C(=CCCN2CCC[C@H]( C2)C(=O)O)c3c(ccs3)C |
Tiagabine; (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid; Gabitril |
| 42139 |  TGJ CHEMBL4435392 |
3 | C6 H12 O5 | InChI=1S/C6H12O5/c1-3(8)5 (10)6(11)4(9)2-7/h4-7,9-1 1H,2H2,1H3/t4-,5-,6+/m0/s 1; IXDZFGATLNCIOI-HCWXCVPCSA-N |
CC(=O)[CH](O)[CH](O)[CH](O)CO; CC(C(C(O) C(CO)O)O)=O; CC(=O)C(C(C(CO)O)O)O; CC(=O )[C@H](O)[C@H](O)[C@@H](O)CO; CC(=O)[C@@ H]([C@@H]([C@H](CO)O)O)O |
1-deoxy-L-tagatose |
| 42140 |  TGK |
23 | C6 H12 O5 | InChI=1S/C6H12O5/c1-6(10) 5(9)4(8)3(7)2-11-6/h3-5,7 -10H,2H2,1H3/t3-,4+,5+,6- /m0/s1; YLWWLYACYNLGLT-KCDKBNATSA-N |
C[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1(C(C(C (CO1)O)O)O)(C)O; CC1(C(C(C(CO1)O)O)O)O; C[C@]1([C@@H]([C@@H]([C@H](CO1)O)O)O)O; C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O |
1-deoxy-beta-L-tagatopyranose; 1-deoxy-beta-L-tagatose; 1-deoxy-L-tagatose; 1-deoxy-tagatose |
| 42141 |  TGL ZINC000085545202 |
3 | C57 H110 O6 | InChI=1S/C57H110O6/c1-4-7 -10-13-16-19-22-25-28-31- 34-37-40-43-46-49-55(58)6 1-52-54(63-57(60)51-48-45 -42-39-36-33-30-27-24-21- 18-15-12-9-6-3)53-62-56(5 9)50-47-44-41-38-35-32-29 -26-23-20-17-14-11-8-5-2/ h54H,4-53H2,1-3H3; DCXXMTOCNZCJGO-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC; O=C( OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC CCCCCCCCCCCC)CCCCCCCCCCCCCCCCC |
TRISTEAROYLGLYCEROL; TRIACYLGLYCEROL |
| 42142 |  TGM |
2 | C21 H15 N3 O5 | InChI=1S/C21H15N3O5/c25-1 6-6-2-1-5-14(16)18-19(24- 10-4-3-7-17(24)23-18)22-1 2-8-9-13(20(26)27)15(11-1 2)21(28)29/h1-11,22,25H,( H,26,27)(H,28,29); CJHAGMMEDJVYBA-UHFFFAOYSA-N |
c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O) c4c(cccc4)O; c1ccc(c(c1)c2c(n3ccccc3n2)N c4ccc(c(c4)C(=O)O)C(=O)O)O; OC(=O)c1ccc( Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O |
4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid |
| 42143 |  TGN DB08618 ZINC000016051773 |
2 | C16 H22 N O5 P | InChI=1S/C16H22NO5P/c1-17 -11-8-9-13(17)15(16(18)21 -2)14(10-11)22-23(19,20)1 2-6-4-3-5-7-12/h3-7,11,13 -15H,8-10H2,1-2H3,(H,19,2 0)/t11-,13+,14-,15+/m0/s1; WJTKWTJTOSZMKO-PMOUVXMZSA-N |
CN1C2CCC1C(C(C2)OP(=O)(c3ccccc3)O)C(=O)O C; C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O [P@](=O)(c3ccccc3)O)C(=O)OC; COC(=O)[CH] 1[CH](C[CH]2CC[CH]1N2C)O[P](O)(=O)c3cccc c3; O=C(OC)C3C1N(C)C(CC1)CC3OP(=O)(O)c2c cccc2; COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H ]1N2C)O[P@](O)(=O)c3ccccc3 |
3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER |
| 42144 |  TGP |
0 | C10 H14 N5 O6 P S | InChI=1S/C10H14N5O6PS/c11 -10-13-8-7(9(17)14-10)12- 3-15(8)6-1-4(16)5(21-6)2- 23-22(18,19)20/h3-6,16H,1 -2H2,(H2,18,19,20)(H3,11, 13,14,17)/t4-,5+,6+/m0/s1; AHOKECUHLPOZOT-KVQBGUIXSA-N |
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CSP(=O)( O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1) [CH]3C[CH](O)[CH](CS[P](O)(O)=O)O3; c1nc 2c(n1C3CC(C(O3)CSP(=O)(O)O)O)N=C(NC2=O)N ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C @@H](CS[P](O)(O)=O)O3; O=P(O)(O)SCC3OC(n 2cnc1c2N=C(N)NC1=O)CC3O |
5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID |
| 42145 |  TGQ ZINC000013508844 |
2 | C20 H25 N7 O6 | InChI=1S/C20H25N7O6/c1-27 (9-11-8-22-16-15(23-11)18 (31)26-20(21)25-16)12-4-2 -10(3-5-12)17(30)24-13(19 (32)33)6-7-14(28)29/h2-5, 11,13,23H,6-9H2,1H3,(H,24 ,30)(H,28,29)(H,32,33)(H4 ,21,22,25,26,31)/t11-,13+ /m1/s1; ZHKQAQKGVKBJPP-YPMHNXCESA-N |
CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(c c3)C(=O)N[CH](CCC(O)=O)C(O)=O; CN(C[C@H] 1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O) N[C@@H](CCC(O)=O)C(O)=O; CN(C[C@H]1CNC2= C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H ](CCC(=O)O)C(=O)O; CN(CC1CNC2=C(N1)C(=O) N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O )O |
(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid |
| 42146 |  TGR ZINC000584905769 |
4 | C6 H12 O5 | InChI=1S/C6H12O5/c1-3(7)6 (10)5(9)4(8)2-11-6/h3-5,7 -10H,2H2,1H3/t3-,4+,5-,6- /m0/s1; ZCEUQVBSRPIKHS-FSIIMWSLSA-N |
C[C@H](O)[C@]1(O)OC[C@@H](O)[C@@H]1O; C[ C@@H]([C@]1([C@H]([C@@H](CO1)O)O)O)O; C[ CH](O)[C]1(O)OC[CH](O)[CH]1O; CC(C1(OCC( C1O)O)O)O; CC(C1(C(C(CO1)O)O)O)O |
1-deoxy-alpha-D-xylo-hex-3-ulofuranose; 1-deoxy 3-keto D-galactitol(Furanose form); 1-deoxy-alpha-D-xylo-hex-3-ulose; 1-deoxy-D-xylo-hex-3-ulose; 1-deoxy-xylo-hex-3-ulose |
| 42147 |  TGS |
10 | C6 H12 O5 | InChI=1S/C6H12O5/c1-3(8)5 (10)6(11)4(9)2-7/h3-4,6-9 ,11H,2H2,1H3/t3-,4+,6-/m0 /s1; UCLAXLMTPFNPGE-RPDRRWSUSA-N |
C[C@@H](C(=O)[C@H]([C@@H](CO)O)O)O; CC(O )C(C(C(CO)O)O)=O; C[CH](O)C(=O)[CH](O)[C H](O)CO; C[C@H](O)C(=O)[C@@H](O)[C@H](O) CO; CC(C(=O)C(C(CO)O)O)O |
1-deoxy-D-xylo-hex-3-ulose; 1-deoxy 3-keto-D-galactitol |
| 42148 |  TGT DB04788 ZINC000012504512 |
4 | C11 H17 N2 O11 P S | InChI=1S/C11H17N2O11PS/c1 -3(14)22-5-4(12)6(24-25(1 9,20)21)10(9(16)17)2-26-1 1(18,8(13)15)7(5)23-10/h4 -7,18H,2,12H2,1H3,(H2,13, 15)(H,16,17)(H2,19,20,21) /t4-,5+,6+,7+,10+,11+/m0/ s1; UVAAUIDYGIWLMB-HGNFPZBQSA-N |
CC(=O)O[CH]1[CH](N)[CH](O[P](O)(O)=O)[C] 2(CS[C](O)([CH]1O2)C(N)=O)C(O)=O; CC(=O) O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@] 2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O; CC( =O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@ @H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N; O= C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)( O)O)C(=O)O; CC(=O)OC1C(C(C2(CSC(C1O2)(C( =O)N)O)C(=O)O)OP(=O)(O)O)N |
TAGETITOXIN; (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY LIC ACID |
| 42149 |  TGU |
0 | C18 H26 O19 | InChI=1S/C18H26O19/c19-1- 2(20)10(13(26)27)36-17(6( 1)24)35-9-4(22)7(25)18(37 -12(9)15(30)31)34-8-3(21) 5(23)16(32)33-11(8)14(28) 29/h1-12,16-25,32H,(H,26, 27)(H,28,29)(H,30,31)/t1- ,2+,3+,4+,5+,6+,7+,8+,9+, 10-,11-,12-,16-,17+,18-/m 0/s1; LCLHHZYHLXDRQG-ZZHDOSMQSA-N |
O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H ](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3 O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O) [C@H]1O)C(O)=O; C1(C(C(OC(C1O)OC2C(C(C(O C2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C( =O)O)O)O; O[CH]1O[CH]([CH](O[CH]2O[CH]([ CH](O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O )=O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C (O)=O; [C@@H]1([C@H]([C@H](O[C@H]([C@@H] 1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C( =O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3 C(=O)O)O)O)O)O)O)C(=O)O)O)O; C1(C(C(C(C( C(=O)O)O1)OC2C(C(C(C(C(O)=O)O2)OC3C(C(C( C(C(O)=O)O3)O)O)O)O)O)O)O)O |
TRIGALACTURONIC ACID |
| 42150 |  TGV |
2 | C20 H14 N4 O4 | InChI=1S/C20H14N4O4/c25-1 9(26)14-7-6-13(10-15(14)2 0(27)28)22-18-17(12-4-2-1 -3-5-12)23-16-11-21-8-9-2 4(16)18/h1-11,22H,(H,25,2 6)(H,27,28); DQITWSHGMZMNEP-UHFFFAOYSA-N |
c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(= O)O)C(=O)O; OC(=O)c1ccc(Nc2n3ccncc3nc2c4 ccccc4)cc1C(O)=O; c2(c(n1ccncc1n2)Nc3cc( C(O)=O)c(C(O)=O)cc3)c4ccccc4 |
4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid |
| 42151 |  TGW ZINC000013566713 |
2 | C14 H11 Cl2 N3 O | InChI=1S/C14H11Cl2N3O/c1- 19-12-10(3-2-6-17-12)14(2 0)18-13(19)9-5-4-8(15)7-1 1(9)16/h2-7,13H,1H3,(H,18 ,20)/t13-/m1/s1; REZFMSXTMURZKT-CYBMUJFWSA-N |
CN1c2c(cccn2)C(=O)NC1c3ccc(cc3Cl)Cl; CN1 [C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl; C N1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl; CN1[CH](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl |
(2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one |
| 42152 |  TGX CHEMBL4591406 ZINC000000058275 |
1 | C9 H9 N O S | InChI=1S/C9H9NOS/c1-6-2-3 -7-8(4-6)12-5-9(11)10-7/h 2-4H,5H2,1H3,(H,10,11); ODJQMWDFNLNCTM-UHFFFAOYSA-N |
O=C1Nc2c(SC1)cc(cc2)C; Cc1ccc2c(c1)SCC(= O)N2; Cc1ccc2NC(=O)CSc2c1 |
7-methyl-2H-1,4-benzothiazin-3(4H)-one |
| 42153 |  TGY |
1 | C6 H12 O5 | InChI=1S/C6H12O5/c1-6(10) 5(9)4(8)3(7)2-11-6/h3-5,7 -10H,2H2,1H3/t3-,4+,5+,6+ /m1/s1; YLWWLYACYNLGLT-VANKVMQKSA-N |
C[C@]1([C@H]([C@H]([C@@H](CO1)O)O)O)O; C [C]1(O)OC[CH](O)[CH](O)[CH]1O; CC1(C(C(C (CO1)O)O)O)O; C[C@]1(O)OC[C@@H](O)[C@H]( O)[C@@H]1O; C1(O)C(O)C(C(O)(C)OC1)O |
1-deoxy-alpha-D-tagatopyranose; 1-deoxy-alpha-D-tagatose; 1-deoxy-D-tagatose; 1-deoxy-tagatose |
| 42154 |  TGZ ZINC000584905765 |
2 | C20 H26 F N3 O9 S | InChI=1S/C20H26FN3O9S/c21 -9-3-1-2-8(4-9)10-5-24(23 -22-10)13-14(27)11(6-25)3 2-19(16(13)29)34-20-18(31 )17(30)15(28)12(7-26)33-2 0/h1-5,11-20,25-31H,6-7H2 /t11-,12-,13+,14+,15+,16- ,17+,18-,19+,20+/m1/s1; PZQVUALSHLQTOK-UYIOFKAJSA-N |
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H]( O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C @H](O)[C@@H](O)[C@H]1O; c1cc(cc(c1)F)c2c n(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O) S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O) O)O)CO)O; OC[CH]1O[CH](S[CH]2O[CH](CO)[C H](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[C H](O)[CH](O)[CH]1O; c1cc(cc(c1)F)c2cn(nn 2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO )O |
(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol |
| 42155 |  TH |
0 | Th | InChI=1S/Th/q+4; YMURPAJPLBCAQW-UHFFFAOYSA-N |
[Th+4] | THORIUM ION |
| 42156 |  TH0 ZINC000039247121 |
3 | C6 H6 O2 S | InChI=1S/C6H6O2S/c7-4-1-2 -6(9)5(8)3-4/h1-3,7-9H; XFTQIEMOLHJTFV-UHFFFAOYSA-N |
Oc1ccc(S)c(O)c1; c1cc(c(cc1O)O)S | 4-MERCAPTOBENZENE-1,3-DIOL |
| 42157 |  TH1 DB03250 ZINC000038378861 |
1 | C14 H17 N O5 S | InChI=1S/C14H17NO5S/c1-6- 2-3-9-7(4-6)15-14(21-9)13 -12(19)11(18)10(17)8(5-16 )20-13/h2-4,8,10-13,16-19 H,5H2,1H3/t8-,10-,11+,12- ,13-/m1/s1; WGJFWQVWYRZPEP-KABOQKQYSA-N |
Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O; Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C @@H]([C@H](O3)CO)O)O)O; Cc1ccc2sc(nc2c1) [C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3 O; Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O) [CH](O)[CH]3O; n1c3cc(ccc3sc1C2OC(CO)C(O )C(O)C2O)C |
(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol; 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE; 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE |
| 42158 |  TH2 DB08619 ZINC000004025723 |
14 | C23 H32 O5 | InChI=1S/C23H32O5/c1-22-1 1-9-15(24)13-14(22)3-4-16 -17-5-6-19(23(17,2)12-10- 18(16)22)28-21(27)8-7-20( 25)26/h13,16-19H,3-12H2,1 -2H3,(H,25,26)/t16-,17-,1 8-,19-,22-,23-/m0/s1; CJQNBXFUHQZFOE-VYAQIDIUSA-N |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC( =O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C; C[C@]1 2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@ @H]1CC[C@@H]2OC(=O)CCC(O)=O; O=C(O)CCC(= O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4) C; CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C C(=O)CCC34C; C[C]12CC[CH]3[CH](CCC4=CC(= O)CC[C]34C)[CH]1CC[CH]2OC(=O)CCC(O)=O |
TESTOSTERONE HEMISUCCINATE; 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID |
| 42159 |  TH3 |
1 | C37 H64 N7 O17 P3 S | InChI=1S/C37H64N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-28(46)65-21- 20-39-27(45)18-19-40-35(4 9)32(48)37(2,3)23-58-64(5 5,56)61-63(53,54)57-22-26 -31(60-62(50,51)52)30(47) 36(59-26)44-25-43-29-33(3 8)41-24-42-34(29)44/h16-1 7,24-26,30-32,36,47-48H,4 -15,18-23H2,1-3H3,(H,39,4 5)(H,40,49)(H,53,54)(H,55 ,56)(H2,38,41,42)(H2,50,5 1,52)/b17-16+; JUPAQFRKPHPXLD-WUKNDPDISA-N |
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)( O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C 3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC; CCCCCCCC CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C )COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCC=C C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O )(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)= O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC=CC(=O )SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP( =O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(= O)(O)O)O; CCCCCCCCCCCCC/C=C/C(=O)SCCNC(= O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O) (=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N) ncnc23 |
TRANS DELTA2 PALMITENOYL-COENZYMEA |
| 42160 |  TH4 CHEMBL451432 DB08620 ZINC000013828082 |
27 | C10 H9 Cl N4 S | InChI=1S/C10H9ClN4S/c11-9 -2-1-8(5-13-9)6-15-3-4-16 -10(15)14-7-12/h1-2,5H,3- 4,6H2/b14-10-; HOKKPVIRMVDYPB-UVTDQMKNSA-N |
c1cc(ncc1CN2CCSC2=NC#N)Cl; Clc1ncc(cc1)C N2C(=N\C#N)\SCC2; c1cc(ncc1CN\2CCS/C2=N\ C#N)Cl; Clc1ccc(CN2CCSC2=NC#N)cn1 |
{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide |
| 42161 |  TH5 ZINC000002556509 |
0 | C6 H11 N O4 | InChI=1S/C6H11NO4/c1-3(11 -4(2)8)5(7)6(9)10/h3,5H,7 H2,1-2H3,(H,9,10)/t3-,5+/ m1/s1; GOVSRIMJZNIFHS-WUJLRWPWSA-N |
C[C@H]([C@@H](C(=O)O)N)OC(=O)C; C[CH](OC (C)=O)[CH](N)C(O)=O; C[C@@H](OC(C)=O)[C@ H](N)C(O)=O; O=C(OC(C(N)C(=O)O)C)C; CC(C (C(=O)O)N)OC(=O)C |
O-acetyl-L-threonine |
| 42162 |  TH6 ZINC000001530328 |
0 | C4 H9 N O4 | InChI=1S/C4H9NO4/c5-3(4(8 )9)2(7)1-6/h2-3,6-7H,1,5H 2,(H,8,9)/t2-,3+/m1/s1; JBNUARFQOCGDRK-GBXIJSLDSA-N |
O=C(O)C(N)C(O)CO; N[CH]([CH](O)CO)C(O)=O ; C([C@H]([C@@H](C(=O)O)N)O)O; N[C@@H]([ C@H](O)CO)C(O)=O; C(C(C(C(=O)O)N)O)O |
4-HYDROXY-L-THREONINE |
| 42163 |  TH7 ZINC000058638400 |
1 | C6 H6 O3 S | InChI=1S/C6H6O3S/c7-4-1-2 -6(10-9)5(8)3-4/h1-3,7-9H; LJXFZIAMAZBGDO-UHFFFAOYSA-N |
OSc1ccc(O)cc1O; c1cc(c(cc1O)O)SO | 2,4-dihydroxybenzenesulfenic acid; 4-HYDROXYSULFANYLBENZENE-1,3-DIOL |
| 42164 |  TH8 CHEMBL1236282 DB08621 ZINC000000538440 |
4 | C12 H15 Cl2 N O5 S | InChI=1S/C12H15Cl2NO5S/c1 -21(19,20)8-4-2-7(3-5-8)1 0(17)9(6-16)15-12(18)11(1 3)14/h2-5,9-11,16-17H,6H2 ,1H3,(H,15,18)/t9-,10-/m1 /s1; OTVAEFIXJLOWRX-NXEZZACHSA-N |
C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC( =O)C(Cl)Cl; ClC(Cl)C(=O)NC(C(O)c1ccc(cc1 )S(=O)(=O)C)CO; C[S](=O)(=O)c1ccc(cc1)[C @@H](O)[C@@H](CO)NC(=O)C(Cl)Cl; CS(=O)(= O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O; CS(= O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C( Cl)Cl)O |
THIAMPHENICOL |
| 42165 |  TH9 CHEMBL2063255 ZINC000101516187 |
1 | C19 H27 N O5 | InChI=1S/C19H27NO5/c1-2-3 -4-5-12-25-16-10-6-8-15(1 3-16)9-7-11-20-18(22)14-1 7(21)19(23)24/h6,8,10,13- 14,21H,2-5,7,9,11-12H2,1H 3,(H,20,22)(H,23,24)/b17- 14-; LTXZSLKTHFHDTP-VKAVYKQESA-N |
CCCCCCOc1cccc(c1)CCCNC(=O)/C=C(/C(=O)O)\ O; O=C(O)C(\O)=C\C(=O)NCCCc1cc(OCCCCCC)c cc1; CCCCCCOc1cccc(c1)CCCNC(=O)C=C(C(=O) O)O; CCCCCCOc1cccc(CCCNC(=O)C=C(O)C(O)=O )c1; CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O) =O)c1 |
(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid; BPH-1063 |
| 42166 |  THA CHEMBL95 DB00382 ZINC000019014866 |
15 | C13 H14 N2 | InChI=1S/C13H14N2/c14-13- 9-5-1-3-7-11(9)15-12-8-4- 2-6-10(12)13/h1,3,5,7H,2, 4,6,8H2,(H2,14,15); YLJREFDVOIBQDA-UHFFFAOYSA-N |
Nc1c2CCCCc2nc3ccccc13; c1ccc2c(c1)c(c3c( n2)CCCC3)N; n1c3c(c(c2c1cccc2)N)CCCC3 |
TACRINE |
| 42167 |  THB CHEMBL1201774 DB00360 |
0 | C9 H15 N5 O3 | InChI=1/C9H15N5O3/c1-3(15 )6(16)4-2-11-7-5(12-4)8(1 7)14-9(10)13-7/h3-4,6,12, 15-16H,2H2,1H3,(H4,10,11, 13,14,17)/t3-,4+,6-/m0/s1 /f/h11,14H,10H2; FNKQXYHWGSIFBK-OAVKMHILDB |
O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C; CC(C( C1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@@H]([ C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)N C(=N2)N; C[CH](O)[CH](O)[CH]1CNC2=C(N1)C (=O)NC(=N2)N |
TETRAHYDROBIOPTERIN; 5,6,7,8-TETRAHYDROBIOPTERIN |
| 42168 |  THC ZINC000004760162 |
1 | C6 H11 N O4 | InChI=1S/C6H11NO4/c1-3(8) 5(6(10)11)7-4(2)9/h3,5,8H ,1-2H3,(H,7,9)(H,10,11)/t 3-,5+/m1/s1; PEDXUVCGOLSNLQ-WUJLRWPWSA-N |
O=C(O)C(NC(=O)C)C(O)C; C[C@H]([C@@H](C(= O)O)NC(=O)C)O; CC(C(C(=O)O)NC(=O)C)O; C[ C@@H](O)[C@H](NC(C)=O)C(O)=O; C[CH](O)[C H](NC(C)=O)C(O)=O |
N-METHYLCARBONYLTHREONINE |
| 42169 |  THD ZINC000103558024 |
17 | C14 H22 N4 O9 P2 S | InChI=1S/C14H22N4O9P2S/c1 -8-12(3-4-26-29(24,25)27- 28(21,22)23)30-14(11(20)7 -19)18(8)6-10-5-16-9(2)17 -13(10)15/h5,19-20H,3-4,6 -7H2,1-2H3,(H,24,25)(H2,1 5,16,17)(H2,21,22,23)/b14 -11+; LXZUEFPJZTWGEL-SDNWHVSQSA-N |
O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C =1C)Cc2cnc(nc2N)C; Cc1ncc(CN2C(=C(CCO[P] (O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1; Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(= O)(O)OP(=O)(O)O)C; Cc1ncc(c(n1)N)CN\2C(= C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O) O)C; Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P]( O)(O)=O)SC\2=C(/O)CO)C)c(N)n1 |
2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE; ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE |
| 42170 |  THE |
1 | C4 H7 O5 | InChI=1S/C4H8O5/c5-1-2(6) 3(7)4(8)9/h2-3,5-7H,1H2,( H,8,9)/p-1/t2-,3+/m1/s1; JPIJQSOTBSSVTP-GBXIJSLDSA-M |
C(C(C(C(=O)[O-])O)O)O; OC[C@@H](O)[C@H]( O)C([O-])=O; C([C@H]([C@@H](C(=O)[O-])O) O)O; OC[CH](O)[CH](O)C([O-])=O; [O-]C(=O )C(O)C(O)CO |
THREONATE ION |
| 42171 |  THF DB02800 ZINC000012502643 |
9 | C20 H23 N7 O7 | InChI=1S/C20H23N7O7/c21-2 0-25-16-15(18(32)26-20)27 (9-28)12(8-23-16)7-22-11- 3-1-10(2-4-11)17(31)24-13 (19(33)34)5-6-14(29)30/h1 -4,8,12-13,22,28H,5-7,9H2 ,(H,24,31)(H,29,30)(H,33, 34)(H3,21,25,26,32)/t12-, 13-/m0/s1; IIEPLRAFVCMHQF-STQMWFEESA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N; NC 1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(= O)N[C@@H](CCC(O)=O)C(O)=O)N2CO; c1cc(ccc 1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2C O)C(=O)N=C(N3)N; O=C(O)C(NC(=O)c1ccc(cc1 )NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O; NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C (=O)N[CH](CCC(O)=O)C(O)=O)N2CO |
5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID |
| 42172 |  THG DB02031 ZINC000004228237 |
47 | C19 H23 N7 O6 | InChI=1S/C19H23N7O6/c20-1 9-25-15-14(17(30)26-19)23 -11(8-22-15)7-21-10-3-1-9 (2-4-10)16(29)24-12(18(31 )32)5-6-13(27)28/h1-4,11- 12,21,23H,5-8H2,(H,24,29) (H,27,28)(H,31,32)(H4,20, 22,25,26,30)/t11-,12-/m0/ s1; MSTNYGQPCMXVAQ-RYUDHWBXSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@H]2CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=C (N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C (O)=O)CN2)C(=O)N1; c1cc(ccc1C(=O)NC(CCC( =O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N; O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC (=NC=2NC3)N)CCC(=O)O; NC1=NC2=C(N[C@@H]( CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O )CN2)C(=O)N1 |
(6S)-5,6,7,8-TETRAHYDROFOLATE |
| 42173 |  THH CHEMBL1231574 DB11256 ZINC000002005305 |
26 | C20 H25 N7 O6 | InChI=1S/C20H25N7O6/c1-27 -12(9-23-16-15(27)18(31)2 6-20(21)25-16)8-22-11-4-2 -10(3-5-11)17(30)24-13(19 (32)33)6-7-14(28)29/h2-5, 12-13,22H,6-9H2,1H3,(H,24 ,30)(H,28,29)(H,32,33)(H4 ,21,23,25,26,31)/t12-,13- /m0/s1; ZNOVTXRBGFNYRX-STQMWFEESA-N |
CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O) C(O)=O)CNc3nc(N)nc(O)c13; CN1[C@@H](CNc2 ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc 3nc(N)nc(O)c13; O=C(O)C(NC(=O)c1ccc(cc1) NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O; CN1c 2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC (=O)O)C(=O)O; CN1c2c(nc(nc2O)N)NC[C@@H]1 CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID; 5-METHYLTETRAHYDROFOLATE |
| 42174 |  THI CHEMBL310070 ZINC000002020188 |
0 | C16 H13 N O S | InChI=1S/C16H13NOS/c18-15 -13-8-4-5-9-14(13)16(17(1 5)10-11-19-16)12-6-2-1-3- 7-12/h1-9H,10-11H2/t16-/m 0/s1; CTGFADZNCCTVMP-INIZCTEOSA-N |
O=C1N2CCS[C]2(c3ccccc3)c4ccccc14; c1ccc( cc1)C23c4ccccc4C(=O)N2CCS3; c1ccc(cc1)[C @]23c4ccccc4C(=O)N2CCS3; O=C1N2CCS[C@@]2 (c3ccccc3)c4ccccc14; O=C2c1c(cccc1)C3(SC CN23)c4ccccc4 |
THIAZOLO-3-PHENYLISOINDOL-1-ONE |
| 42175 |  THJ |
27 | O3 S2 | InChI=1S/H2O3S2/c1-5(2,3) 4/h(H2,1,2,3,4)/p-2; DHCDFWKWKRSZHF-UHFFFAOYSA-L |
[O-][S]([S-])(=O)=O; [O-]S(=O)(=O)[S-]; [O-]S([S-])(=O)=O |
THIOSULFATE |
| 42176 |  THK DB08622 |
6 | C23 H27 Cl F N O S2 | InChI=1S/C23H27ClFNOS2/c2 4-20-6-2-18(3-7-20)22(27) 11-14-26(15-12-22)13-1-10 -23(28-16-17-29-23)19-4-8 -21(25)9-5-19/h2-9,27H,1, 10-17H2; KVDKNVPAAQKHKD-UHFFFAOYSA-N |
c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc 4)Cl)O)F; Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3 (SCCS3)c4ccc(F)cc4; OC1(CCN(CCCC2(SCCS2) c3ccc(F)cc3)CC1)c4ccc(Cl)cc4 |
4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL |
| 42177 |  THL DB02031 |
0 | C19 H23 N7 O6 | InChI=1S/C19H23N7O6/c20-1 9-25-15-14(17(30)26-19)23 -11(8-22-15)7-21-10-3-1-9 (2-4-10)16(29)24-12(18(31 )32)5-6-13(27)28/h1-4,11- 12,21,23H,5-8H2,(H,24,29) (H,27,28)(H,31,32)(H4,20, 22,25,26,30)/t11-,12-/m0/ s1; MSTNYGQPCMXVAQ-RYUDHWBXSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@H]2CNC3=C(N2)C(=O)N=C(N3)N; NC1=NC(=O )C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](C CC(O)=O)C(O)=O)N2)N1; O=C(O)C(NC(=O)c1cc c(cc1)NCC3NC2=C(NC(=NC2=O)N)NC3)CCC(=O)O ; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C NC3=C(N2)C(=O)N=C(N3)N; NC1=NC(=O)C2=C(N C[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C( O)=O)N2)N1 |
N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID; TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHYDROFOLIC ACID |
| 42178 |  THM CHEMBL52609 DB04485 ZINC000000025672 |
62 | C10 H14 N2 O5 | InChI=1S/C10H14N2O5/c1-5- 3-12(10(16)11-9(5)15)8-2- 6(14)7(4-13)17-8/h3,6-8,1 3-14H,2,4H2,1H3,(H,11,15, 16)/t6-,7+,8+/m0/s1; IQFYYKKMVGJFEH-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O; CC1=CN ([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O; O=C 1NC(=O)N(C=C1C)C2OC(C(O)C2)CO; CC1=CN([C @H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O; CC 1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C O)O |
THYMIDINE; DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE |
| 42179 |  THN DB08623 ZINC000006293333 |
1 | C14 H14 N2 O5 S2 | InChI=1S/C14H14N2O5S2/c1- 7-6-23-12(16-10(7)13(18)1 9)11(14(20)21)15-9(17)5-8 -3-2-4-22-8/h2-4,10-11H,1 ,5-6H2,(H,15,17)(H,18,19) (H,20,21)/t10-,11-/m0/s1; VBBNCGUNWSPHOY-QWRGUYRKSA-N |
C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2ccc s2; OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C (O)=O)C(=C)CS2; OC(=O)[C@@H](NC(=O)Cc1sc cc1)C2=N[C@H](C(O)=O)C(=C)CS2; O=C(O)C(N C(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O; C= C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2 cccs2 |
2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID; HYDROLYZED CEPHALOTHIN |
| 42180 |  THO DB01724 ZINC000002436826 |
0 | C4 H11 N O2 | InChI=1S/C4H11NO2/c1-3(7) 4(5)2-6/h3-4,6-7H,2,5H2,1 H3/t3-,4-/m1/s1; MUVQIIBPDFTEKM-QWWZWVQMSA-N |
CC(C(CO)N)O; C[CH](O)[CH](N)CO; OCC(N)C( O)C; C[C@H]([C@@H](CO)N)O; C[C@@H](O)[C@ H](N)CO |
REDUCED THREONINE |
| 42181 |  THP CHEMBL1235491 DB04205 ZINC000011422512 |
223 | C10 H16 N2 O11 P2 | InChI=1S/C10H16N2O11P2/c1 -5-3-12(10(14)11-9(5)13)8 -2-6(23-25(18,19)20)7(22- 8)4-21-24(15,16)17/h3,6-8 H,2,4H2,1H3,(H,11,13,14)( H2,15,16,17)(H2,18,19,20) /t6-,7+,8+/m0/s1; CSNCBOPUCJOHLS-XLPZGREQSA-N |
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P ](O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C 1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O; CC1 =CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP( =O)(O)O; CC1=CN([C@H]2C[C@H](O[P](O)(O)= O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC 1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C OP(=O)(O)O)OP(=O)(O)O |
THYMIDINE-3',5'-DIPHOSPHATE |
| 42182 |  THQ DB03145 |
0 | C6 H10 N O4 P S | InChI=1/C6H10NO4PS/c1-5-6 (13-4-7-5)2-3-11-12(8,9)1 0/h4H,2-3H2,1H3,(H2,8,9,1 0)/f/h8-9H; OCYMERZCMYJQQO-DEPUQRHOCA |
Cc1c(scn1)CCOP(=O)(O)O; O=P(OCCc1scnc1C) (O)O; Cc1ncsc1CCO[P](O)(O)=O |
PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER |
| 42183 |  THR CHEMBL291747 DB00156 ZINC000000895103 |
165 | C4 H9 N O3 | InChI=1S/C4H9NO3/c1-2(6)3 (5)4(7)8/h2-3,6H,5H2,1H3, (H,7,8)/t2-,3+/m1/s1; AYFVYJQAPQTCCC-GBXIJSLDSA-N |
O=C(O)C(N)C(O)C; CC(C(C(=O)O)N)O; C[CH]( O)[CH](N)C(O)=O; C[C@@H](O)[C@H](N)C(O)= O; C[C@H]([C@@H](C(=O)O)N)O |
THREONINE |
| 42184 |  THS DB02980 |
1 | C10 H15 N2 O6 P S2 | InChI=1S/C10H15N2O6PS2/c1 -5-3-12(10(15)11-9(5)14)8 -2-6(13)7(18-8)4-17-19(16 ,20)21/h3,6-8,13H,2,4H2,1 H3,(H,11,14,15)(H2,16,20, 21)/t6-,7+,8+/m0/s1; KMPXQZWMYQHTNT-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(S)S)O; CC1=CN([C@H]2C[C@H](O)[C @@H](CO[P](S)(S)=O)O2)C(=O)NC1=O; CC1=CN ([CH]2C[CH](O)[CH](CO[P](S)(S)=O)O2)C(=O )NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP( =O)(S)S)O; O=P(S)(S)OCC2OC(N1C(=O)NC(=O) C(=C1)C)CC2O |
THYMIDINE-5'-(DITHIO)PHOSPHATE |
| 42185 |  THT DB02990 ZINC000014880555 |
4 | C20 H39 N O2 S | InChI=1S/C20H39NO2S/c1-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-17-21 -19(2)22/h3-18H2,1-2H3,(H ,21,22); GDVZALUOXPTSHD-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C; O=C(SCCN C(=O)C)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC (=O)SCCNC(C)=O |
TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER; C16-FATTY-ACYL-SUBSTRATE-MIMIC |
| 42186 |  THU |
11 | C9 H14 N2 O5 | InChI=1S/C9H14N2O5/c12-4- 6-5(13)3-8(16-6)11-2-1-7( 14)10-9(11)15/h5-6,8,12-1 3H,1-4H2,(H,10,14,15)/t5- ,6+,8?/m0/s1; XMJRLEURHMTTRX-FWHJPCMOSA-N |
C1CN(C(=O)NC1=O)C2C[C@@H]([C@H](O2)CO)O; OC[C@H]1O[C@H](C[C@@H]1O)N2CCC(=O)NC2=O ; OC[CH]1O[CH](C[CH]1O)N2CCC(=O)NC2=O; C 1CN(C(=O)NC1=O)C2CC(C(O2)CO)O; O=C1N(CCC (=O)N1)C2OC(C(O)C2)CO |
TETRAHYDRODEOXYURIDINE |
| 42187 |  THV ZINC000058660856 |
5 | C16 H26 N4 O8 P2 S | InChI=1S/C16H26N4O8P2S/c1 -9(2)14(21)16-20(8-12-7-1 8-11(4)19-15(12)17)10(3)1 3(31-16)5-6-27-30(25,26)2 8-29(22,23)24/h7,9,21H,5- 6,8H2,1-4H3,(H,25,26)(H2, 17,18,19)(H2,22,23,24); VBABUKBBNKNHAI-UHFFFAOYSA-N |
CC(C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O) =O)c(C)[n+]1Cc2cnc(C)nc2N; CC(C)[C-](O)c 1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1 Cc2cnc(C)nc2N; O=P(O)(O)OP(=O)(O)OCCc1sc ([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C; Cc 1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CC OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc (nc2N)C)[C-](C(C)C)O)CCO[P@@](=O)(O)OP(= O)(O)O |
C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE |
| 42188 |  THW ZINC000058660859 |
1 | C19 H24 N4 O8 P2 S | InChI=1S/C19H24N4O8P2S/c1 -12-16(8-9-30-33(28,29)31 -32(25,26)27)34-19(17(24) 14-6-4-3-5-7-14)23(12)11- 15-10-21-13(2)22-18(15)20 /h3-7,10,24H,8-9,11H2,1-2 H3,(H,28,29)(H2,20,21,22) (H2,25,26,27); ZOLUTNQCUQSPSG-UHFFFAOYSA-N |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3 )O)CCO[P@](=O)(O)OP(=O)(O)O; Cc1ncc(C[n+ ]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[ C-](O)c3ccccc3)c(N)n1; Cc1ncc(C[n+]2c(C) c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3 ccccc3)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc2sc ([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc 3)O)CCOP(=O)(O)OP(=O)(O)O |
C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE |
| 42189 |  THX |
0 | C50 H53 N10 O12 P | InChI=1S/C50H53N10O12P/c1 -26-24-60(50(67)56-45(26) 62)44-23-42(61)43(72-44)2 5-71-73(68,69)70-19-5-3-2 -4-15-52-46(63)36-20-30-2 7-12-16-57(39(27)9-6-33(3 0)53-36)47(64)37-21-31-28 -13-17-58(40(28)10-7-34(3 1)54-37)48(65)38-22-32-29 -14-18-59(49(51)66)41(29) 11-8-35(32)55-38/h6-11,20 -22,24,42-44,53-55,61H,2- 5,12-19,23,25H2,1H3,(H2,5 1,66)(H,52,63)(H,68,69)(H ,56,62,67)/t42-,43+,44+/m 0/s1; LIOBYMQDEBYUBC-HHWNUHTHSA-N |
O=C(N)N%11c1c(c2cc(nc2cc1)C(=O)N%10c3c(c 4cc(nc4cc3)C(=O)N9c5c(c6cc(nc6cc5)C(=O)N CCCCCCOP(=O)(O)OCC8OC(N7C(=O)NC(=O)C(=C7 )C)CC8O)CC9)CC%10)CC%11; CC1=CN(C(=O)NC1 =O)C2CC(C(O2)COP(=O)(O)OCCCCCCNC(=O)c3cc 4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc 8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O) N)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@ H](O2)CO[P@@](=O)(O)OCCCCCCNC(=O)c3cc4c( [nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7 CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O CCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O) c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10cc c%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)( =O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C (=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c% 10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC 1=O |
PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CA RBONYL]-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL ESTER; CDPI3 |
| 42190 |  THY ZINC000058638595 |
1 | C17 H28 N4 O8 P2 S | InChI=1S/C17H28N4O8P2S/c1 -5-10(2)15(22)17-21(9-13- 8-19-12(4)20-16(13)18)11( 3)14(32-17)6-7-28-31(26,2 7)29-30(23,24)25/h8,10,22 H,5-7,9H2,1-4H3,(H,26,27) (H2,18,19,20)(H2,23,24,25 )/t10-/m0/s1; MZVVOGXJVCPANP-JTQLQIEISA-N |
CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O )(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; CCC(C)[C- ](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C) Cc2cnc(nc2N)C)O; O=P(O)(O)OP(=O)(O)OCCc1 sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C; CC[C@H](C)[C-](O)c1sc(CCO[P](O)(=O)O[P] (O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; CC[C@H] (C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(= O)(O)O)C)Cc2cnc(nc2N)C)O |
C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE |
| 42191 |  THZ CHEMBL2089125 DB08624 ZINC000053683253 |
0 | C13 H17 N5 O S | InChI=1S/C13H17N5OS/c14-8 (4-3-7-17-13(15)16)11(19) 12-18-9-5-1-2-6-10(9)20-1 2/h1-2,5-6,8H,3-4,7,14H2, (H4,15,16,17)/t8-/m0/s1; MAJHCCQPIDXPAN-QMMMGPOBSA-N |
N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1; c 1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N; [H] /N=C(/N)\NCCC[C@@H](C(=O)c1nc2ccccc2s1)N ; O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N; N[CH](CCCNC(N)=N)C(=O)c1sc2ccccc2n1 |
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine |
| 42192 |  TI0 ZINC000005167486 |
2 | C14 H18 N2 O8 | InChI=1S/C14H18N2O8/c1-7( 18)15-11-13(20)12(19)10(6 -17)24-14(11)23-9-4-2-8(3 -5-9)16(21)22/h2-5,10-14, 17,19-20H,6H2,1H3,(H,15,1 8)/t10-,11-,12+,13-,14+/m 1/s1; OMRLTNCLYHKQCK-RGDJUOJXSA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1 Oc2ccc(cc2)[N+](=O)[O-])CO)O)O; CC(=O)N[ CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(c c2)[N+]([O-])=O; CC(=O)NC1C(C(C(OC1Oc2cc c(cc2)[N+](=O)[O-])CO)O)O; [O-][N+](=O)c 1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O; CC( =O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O [C@@H]1Oc2ccc(cc2)[N+]([O-])=O |
4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside |
| 42193 |  TI1 DB02597 ZINC000006352218 |
2 | C19 H28 N2 O4 S | InChI=1S/C19H28N2O4S/c1-3 -4-6-11-16(26)18(23)21-15 (12-14-9-7-5-8-10-14)17(2 2)20-13(2)19(24)25/h5,7-1 0,13,15-16,26H,3-4,6,11-1 2H2,1-2H3,(H,20,22)(H,21, 23)(H,24,25)/t13-,15-,16- /m0/s1; GOIYKVXXGCPHQU-BPUTZDHNSA-N |
CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[ CH](C)C(O)=O; O=C(O)C(NC(=O)C(NC(=O)C(S) CCCCC)Cc1ccccc1)C; CCCCCC(C(=O)NC(Cc1ccc cc1)C(=O)NC(C)C(=O)O)S; CCCCC[C@@H](C(=O )N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O )S; CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1) C(=O)N[C@@H](C)C(O)=O |
[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA |
| 42194 |  TI2 CHEMBL277238 DB03949 ZINC000012504054 |
1 | C27 H28 N2 O5 S | InChI=1S/C27H28N2O5S/c30- 21-13-11-20(12-14-21)16-2 3(27(33)34)29-25(31)22(15 -18-7-3-1-4-8-18)28-26(32 )24(35)17-19-9-5-2-6-10-1 9/h1-14,22-24,30,35H,15-1 7H2,(H,28,32)(H,29,31)(H, 33,34)/t22-,23-,24-/m0/s1; GIVBBFGMRNXKPE-HJOGWXRNSA-N |
O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2cc ccc2)C(S)Cc3ccccc3; c1ccc(cc1)CC(C(=O)NC (Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)S ; OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2 ccccc2)NC(=O)[CH](S)Cc3ccccc3; OC(=O)[C@ H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC (=O)[C@@H](S)Cc3ccccc3; c1ccc(cc1)C[C@@H ](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O )[C@H](Cc3ccccc3)S |
(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR |
| 42195 |  TI3 CHEMBL419499 DB02669 ZINC000006580513 |
1 | C22 H24 N2 O4 S | InChI=1S/C22H24N2O4S/c25- 20(14-23-21(26)19(29)13-1 5-7-3-1-4-8-15)24-17(11-1 2-18(24)22(27)28)16-9-5-2 -6-10-16/h1-10,17-19,29H, 11-14H2,(H,23,26)(H,27,28 )/t17-,18+,19+/m1/s1; ZWDQTNWLXALTOV-QYZOEREBSA-N |
O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)C c3ccccc3; c1ccc(cc1)C[C@@H](C(=O)NCC(=O) N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S; OC(=O )[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc cc2)c3ccccc3; OC(=O)[C@@H]1CC[C@@H](N1C( =O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3; c 1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c 3ccccc3)S |
[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE); RB106 |
| 42196 |  TI4 ZINC000263620559 |
7 | C14 H18 N2 | InChI=1S/C14H18N2/c1-2-12 (7-15-3-1)14-13-5-10-4-11 (6-13)9-16(14)8-10/h1-3,7 ,10-11,13-14H,4-6,8-9H2/t 10-,11+,13-,14-/m0/s1; INDYXBQOPZTSTJ-XCCSTKFXSA-N |
C1[CH]2CC3C[CH]1CN(C2)[CH]3c4cccnc4; C1[ C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4; c1 cc(cnc1)C2N3CC4CC2CC(C3)C4; c1cc(cnc1)C2 C3CC4CC(C3)CN2C4; c1cc(cnc1)[C@H]2C3C[C@ H]4C[C@@H](C3)CN2C4 |
(2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane |
| 42197 |  TI5 ZINC000039053455 |
2 | C5 H7 N3 | InChI=1S/C5H7N3/c1-4-2-7- 3-8-5(4)6/h2-3H,1H3,(H2,6 ,7,8); XSCYITPLDKUZJB-UHFFFAOYSA-N |
Cc1cncnc1N | 5-methylpyrimidin-4-amine |
| 42198 |  TI6 |
1 | C8 H17 N O3 S | InChI=1S/C8H17NO3S/c1-7-4 -3-5-9(8(7)6-10)13(2,11)1 2/h7-8,10H,3-6H2,1-2H3/t7 -,8+/m0/s1; JACFLUHHMHHDAJ-JGVFFNPUSA-N |
C[C@H]1CCCN([C@@H]1CO)S(=O)(=O)C; CC1CCC N(C1CO)S(=O)(C)=O; CC1CCCN(C1CO)S(=O)(=O )C; C[CH]1CCCN([CH]1CO)[S](C)(=O)=O; C[C @H]1CCCN([C@@H]1CO)[S](C)(=O)=O |
[(2S,3S)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol |
| 42199 |  TI7 CHEMBL4162514 ZINC000002574056 |
4 | C14 H12 O2 | InChI=1S/C14H12O2/c1-10-5 -2-3-8-13(10)11-6-4-7-12( 9-11)14(15)16/h2-9H,1H3,( H,15,16); IAZJDWZUCUHVPQ-UHFFFAOYSA-N |
Cc1ccccc1c2cccc(c2)C(=O)O; Cc1ccccc1c2cc cc(c2)C(O)=O |
3-(2-methylphenyl)benzoic acid |
| 42200 |  TI8 CHEMBL4583945 ZINC000584905767 |
2 | C22 H25 Cl N6 O5 | InChI=1S/C22H25ClN6O5/c1- 2-15(30)33-9-3-4-14-17(31 )18(32)21(34-14)29-20-16( 19(24)26-11-27-20)28-22(2 9)25-10-12-5-7-13(23)8-6- 12/h2,5-8,11,14,17-18,21, 31-32H,1,3-4,9-10H2,(H,25 ,28)(H2,24,26,27)/t14-,17 -,18-,21-/m1/s1; XOSUZIPWVSJZRF-HAXDFEGKSA-N |
C=CC(=O)OCCCC1C(C(C(O1)n2c3c(c(ncn3)N)nc 2NCc4ccc(cc4)Cl)O)O; Nc1ncnc2n([C@@H]3O[ C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc 4ccc(Cl)cc4)nc12; C=CC(=O)OCCC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc 4ccc(cc4)Cl)O)O; Nc1ncnc2n([CH]3O[CH](CC COC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc 4)nc12 |
3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate |