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Browse Ligand
# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
801 | 0ON CHEMBL454533 ZINC000003894806 |
1 | C12 H10 N2 O | InChI=1S/C12H10N2O/c15-12 (10-5-4-8-13-9-10)14-11-6 -2-1-3-7-11/h1-9H,(H,14,1 5); NYQXIOZBHWFCBU-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)c2cccnc2; O=C(Nc1ccccc1) c2cccnc2 |
N-phenylpyridine-3-carboxamide; N-phenylnicotinamide |
802 | 0OO CHEMBL1869836 ZINC000000391848 |
1 | C13 H12 O2 | InChI=1S/C13H12O2/c14-10- 11-5-4-8-13(9-11)15-12-6- 2-1-3-7-12/h1-9,14H,10H2; KGANAERDZBAECK-UHFFFAOYSA-N |
c1ccc(cc1)Oc2cccc(c2)CO; O(c1ccccc1)c2cc (ccc2)CO; OCc1cccc(Oc2ccccc2)c1 |
(3-phenoxyphenyl)methanol |
803 | 0OP ZINC000000406921 |
2 | C14 H14 O2 | InChI=1S/C14H14O2/c15-10- 13-7-4-8-14(9-13)16-11-12 -5-2-1-3-6-12/h1-9,15H,10 -11H2; AFKLSWIRJUJWKY-UHFFFAOYSA-N |
O(c1cc(ccc1)CO)Cc2ccccc2; OCc1cccc(OCc2c cccc2)c1; c1ccc(cc1)COc2cccc(c2)CO |
[3-(benzyloxy)phenyl]methanol |
804 | 0OQ | 1 | C19 H17 F3 N2 O2 | InChI=1S/C19H17F3N2O2/c20 -19(21,22)15-6-4-13(5-7-1 5)18(26)23-9-12-8-14(11-2 3)16-2-1-3-17(25)24(16)10 -12/h1-7,12,14H,8-11H2/t1 2-,14+/m0/s1; FENJYCPCZAMGTO-GXTWGEPZSA-N |
FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC =C2C(C3)C4; c1cc(ccc1C(=O)N2CC3CC(C2)C4= CC=CC(=O)N4C3)C(F)(F)F; c1cc(ccc1C(=O)N2 C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)( F)F; FC(F)(F)c1ccc(cc1)C(=O)N2C[CH]3C[CH ](C2)C4=CC=CC(=O)N4C3; FC(F)(F)c1ccc(cc1 )C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4 C3 |
(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one |
805 | 0OR ZINC000098207846 |
4 | C9 H20 N2 O10 P2 | InChI=1S/C9H20N2O10P2/c1- 9(2,5-20-23(18,19)21-22(1 5,16)17)7(13)8(14)11-4-3- 6(10)12/h7,13H,3-5H2,1-2H 3,(H2,10,12)(H,11,14)(H,1 8,19)(H2,15,16,17)/t7-/m0 /s1; GAYRHYNVDBMBQF-ZETCQYMHSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O) C(=O)NCCC(N)=O; O=P(O)(O)OP(=O)(OCC(C)(C )C(O)C(=O)NCCC(=O)N)O; CC(C)(COP(=O)(O)O P(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O; CC(C)( COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O; CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C (=O)NCCC(N)=O |
N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide |
806 | 0OS ZINC000098207847 |
1 | C31 H33 Cl2 N O9 S | InChI=1S/C31H33Cl2NO9S/c1 -40-28-12-10-20(14-29(28) 41-2)9-11-27(21-6-5-7-24( 15-21)42-19-30(35)36)43-3 1(37)26-8-3-4-13-34(26)44 (38,39)25-17-22(32)16-23( 33)18-25/h5-7,10,12,14-18 ,26-27H,3-4,8-9,11,13,19H 2,1-2H3,(H,35,36)/t26-,27 -/m0/s1; AOMAGJKZRYWVSR-SVBPBHIXSA-N |
COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)( =O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)c c1OC; COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN 2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC( O)=O)c4)cc1OC; O=S(=O)(c1cc(Cl)cc(Cl)c1) N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(O C)c(OC)c3)CCCC4; COc1ccc(cc1OC)CCC(c2ccc c(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4c c(cc(c4)Cl)Cl; COc1ccc(cc1OC)CC[C@@H](c2 cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O )(=O)c4cc(cc(c4)Cl)Cl |
{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid |
807 | 0OT CHEMBL160506 ZINC000013487766 |
1 | C21 H23 Br2 N3 O2 | InChI=1S/C21H23Br2N3O2/c1 -2-28-21-14(10-15(22)11-1 7(21)23)13-24-8-5-9-25-20 -12-19(27)16-6-3-4-7-18(1 6)26-20/h3-4,6-7,10-12,24 H,2,5,8-9,13H2,1H3,(H2,25 ,26,27); IAGLKMDFSLVFID-UHFFFAOYSA-N |
CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3cccc c3N2; Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(= O)c2c(cccc2)N3; CCOc1c(Br)cc(Br)cc1CNCCC NC2=CC(=O)c3ccccc3N2 |
2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
808 | 0OU CHEMBL161663 ZINC000013487759 |
4 | C19 H19 Cl2 N3 O | InChI=1S/C19H19Cl2N3O/c20 -14-8-13(9-15(21)10-14)12 -22-6-3-7-23-19-11-18(25) 16-4-1-2-5-17(16)24-19/h1 -2,4-5,8-11,22H,3,6-7,12H 2,(H2,23,24,25); DOYVWGPTNKAQGR-UHFFFAOYSA-N |
Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c 1; Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cc cc2)N3; c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3c c(cc(c3)Cl)Cl |
2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one |
809 | 0OV ZINC000095920548 |
1 | C16 H19 N5 O2 | InChI=1S/C16H19N5O2/c1-10 -4-2-3-5-12(10)23-16-19-1 4(18)13-11(22)6-8-21(9-7- 17)15(13)20-16/h6,8,10,12 H,2-5,9H2,1H3,(H2,18,19,2 0)/t10-,12+/m1/s1; MZUFVSMPTFUMGZ-PWSUYJOCSA-N |
C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(C C#N)c3n2; C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n 2)N(C=CC3=O)CC#N)N; O=C3c1c(nc(nc1N)OC2C CCCC2C)N(C=C3)CC#N; CC1CCCCC1Oc2nc(c3c(n 2)N(C=CC3=O)CC#N)N; C[CH]1CCCC[CH]1Oc2nc (N)c3C(=O)C=CN(CC#N)c3n2 |
[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile |
810 | 0OW ZINC000095920817 |
1 | C15 H22 N4 O4 | InChI=1S/C15H22N4O4/c16-1 2-11(13(17)21)14(23-10-7- 3-6-9(10)20)19-15(18-12)2 2-8-4-1-2-5-8/h8-10,20H,1 -7H2,(H2,17,21)(H2,16,18, 19)/t9-,10+/m0/s1; GOYBCUMANOWCAY-VHSXEESVSA-N |
C1CCC(C1)Oc2nc(c(c(n2)O[C@@H]3CCC[C@@H]3 O)C(=O)N)N; O=C(c3c(OC1CCCC1O)nc(OC2CCCC 2)nc3N)N; NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C @@H]3CCC[C@@H]3O; C1CCC(C1)Oc2nc(c(c(n2) OC3CCCC3O)C(=O)N)N; NC(=O)c1c(N)nc(OC2CC CC2)nc1O[CH]3CCC[CH]3O |
4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide |
811 | 0OX CHEMBL2030350 ZINC000084654826 |
1 | C10 H14 N4 O2 | InChI=1S/C10H14N4O2/c11-8 -7(9(12)15)5-13-10(14-8)1 6-6-3-1-2-4-6/h5-6H,1-4H2 ,(H2,12,15)(H2,11,13,14); YTVJKSRJMDSHEP-UHFFFAOYSA-N |
NC(=O)c1cnc(OC2CCCC2)nc1N; c1c(c(nc(n1)O C2CCCC2)N)C(=O)N; O=C(c2cnc(OC1CCCC1)nc2 N)N |
4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide |
812 | 0OY ZINC000005252719 |
1 | C11 H13 N O3 | InChI=1S/C11H13NO3/c13-10 -3-1-9(2-4-10)11(14)12-5- 7-15-8-6-12/h1-4,13H,5-8H 2; GJHYHTYGGHFYNN-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N2CCOCC2)O; O=C(c1ccc(O)cc 1)N2CCOCC2; Oc1ccc(cc1)C(=O)N2CCOCC2 |
(4-hydroxyphenyl)(morpholin-4-yl)methanone |
813 | 0P0 | 0 | C10 H18 N3 O6 S | InChI=1S/C10H17N3O6S/c11- 5(10(18)19)1-2-7(14)13-6( 4-20)9(17)12-3-8(15)16/h5 -6,20H,1-4,11H2,(H,12,17) (H,13,14)(H,15,16)(H,18,1 9)/p+1/t5-,6-/m0/s1; RWSXRVCMGQZWBV-WDSKDSINSA-O |
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC( O)=O)C(O)=O; C(CC(=O)N[C@@H](CS)C(=O)NCC (=O)O)[C@@H](C(=O)O)[NH3+]; [NH3+][CH](C CC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O; O=C (NCC(=O)O)C(NC(=O)CCC(C(=O)O)[NH3+])CS; C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH 3+] |
N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine; glutathione |
814 | 0P1 ZINC000026491770 |
1 | C29 H40 N3 O9 P | InChI=1S/C29H40N3O9P/c1-1 9(2)16-25(42(37,38)41-24( 28(35)39-5)17-22-12-8-6-9 -13-22)32-27(34)20(3)30-2 6(33)21(4)31-29(36)40-18- 23-14-10-7-11-15-23/h6-15 ,19-21,24-25H,16-18H2,1-5 H3,(H,30,33)(H,31,36)(H,3 2,34)(H,37,38)/t20-,21-,2 4-,25+/m0/s1; VWCUANLUSQBJLX-WIHVIGOGSA-N |
CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1cc ccc1)P(=O)(O)OC(Cc2ccccc2)C(=O)OC; COC(= O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C) C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2 ccccc2; COC(=O)[CH](Cc1ccccc1)O[P](O)(=O )[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N C(=O)OCc2ccccc2; C[C@@H](C(=O)N[C@@H](CC (C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O) OC)NC(=O)[C@H](C)NC(=O)OCc2ccccc2; O=C(O C)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc 1ccccc1)C)C)CC(C)C)Cc2ccccc2 |
N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide; Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe |
815 | 0P2 ZINC000195809831 |
1 | C16 H25 B N2 O5 | InChI=1S/C16H25BN2O5/c1-4 -11(2)14(17(22)23)19-15(2 0)12(3)18-16(21)24-10-13- 8-6-5-7-9-13/h5-9,11-12,1 4,22-23H,4,10H2,1-3H3,(H, 18,21)(H,19,20)/t11-,12-, 14-/m0/s1; WMMGWXIYADLQHX-OBJOEFQTSA-N |
B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O )O; CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc 1ccccc1)B(O)O; B([C@H]([C@@H](C)CC)NC(=O )[C@H](C)NC(=O)OCc1ccccc1)(O)O; O=C(NC(B (O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C; CC[C@H ](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1 )B(O)O |
N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide; ZAIB |
816 | 0P4 ZINC000095920894 |
1 | C17 H18 Cl2 N4 | InChI=1S/C17H18Cl2N4/c18- 13-8-12(9-14(19)10-13)11- 20-6-3-7-21-17-22-15-4-1- 2-5-16(15)23-17/h1-2,4-5, 8-10,20H,3,6-7,11H2,(H2,2 1,22,23); ZITVWTWUGXKZFV-UHFFFAOYSA-N |
Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1; c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl) Cl; Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3 |
N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine |
817 | 0P5 ZINC000095921317 |
1 | C23 H22 Cl N7 O3 | InChI=1S/C23H22ClN7O3/c1- 33-14-6-7-18(15(24)10-14) 34-22-11-19(29-23(30-22)3 1-9-8-25-21(32)13-31)26-1 2-20-27-16-4-2-3-5-17(16) 28-20/h2-7,10-11H,8-9,12- 13H2,1H3,(H,25,32)(H,27,2 8)(H,26,29,30); CWWLCYZCSRQXMN-UHFFFAOYSA-N |
COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3 )NCc4[nH]c5ccccc5n4; COc1ccc(Oc2cc(NCc3[ nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 ; Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2 )c3)N4CC(=O)NCC4 |
4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one |
818 | 0P6 CHEMBL119647 ZINC000004521140 |
3 | C9 H8 N2 O | InChI=1S/C9H8N2O/c10-8-5- 4-6-2-1-3-7(12)9(6)11-8/h 1-5,12H,(H2,10,11); UFVLIVCXTIGACT-UHFFFAOYSA-N |
Nc1ccc2cccc(O)c2n1; c1cc2ccc(nc2c(c1)O)N ; Oc1cccc2ccc(nc12)N |
2-aminoquinolin-8-ol |
819 | 0P8 ZINC000095921307 |
1 | C20 H21 Br2 N3 O2 | InChI=1S/C20H21Br2N3O2/c1 -27-20-13(9-14(21)10-16(2 0)22)12-23-7-4-8-24-19-11 -18(26)15-5-2-3-6-17(15)2 5-19/h2-3,5-6,9-11,23H,4, 7-8,12H2,1H3,(H2,24,25,26 ); YDCWHIAOHSUPCM-UHFFFAOYSA-N |
Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(c ccc2)N3; COc1c(Br)cc(Br)cc1CNCCCNC2=CC(= O)c3ccccc3N2; COc1c(cc(cc1Br)Br)CNCCCNC2 =CC(=O)c3ccccc3N2 |
2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
820 | 0PA ZINC000000388161 |
6 | C7 H12 O2 | InChI=1S/C7H12O2/c8-7(9)5 -6-3-1-2-4-6/h6H,1-5H2,(H ,8,9); YVHAIVPPUIZFBA-UHFFFAOYSA-N |
C1CCC(C1)CC(=O)O; OC(=O)CC1CCCC1; O=C(O) CC1CCCC1 |
cyclopentylacetic acid |
821 | 0PC CHEMBL2402202 |
1 | C21 H23 Cl N2 O4 | InChI=1S/C21H23ClN2O4/c1- 15(19(25)13-22)23-20(26)1 8(12-16-8-4-2-5-9-16)24-2 1(27)28-14-17-10-6-3-7-11 -17/h2-11,15,18H,12-14H2, 1H3,(H,23,26)(H,24,27)/t1 5-,18-/m0/s1; YAWCSFNDFRSZKD-YJBOKZPZSA-N |
C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccc cc2)C(=O)CCl; CC(C(=O)CCl)NC(=O)C(Cc1ccc cc1)NC(=O)OCc2ccccc2; C[C@H](NC(=O)[C@H] (Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl; Cl CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2cccc c2)C; C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1cc ccc1)NC(=O)OCc2ccccc2 |
Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide; ZPACK |
822 | 0PF CHEMBL2333436 ZINC000095587174 |
1 | C20 H21 N3 O2 S | InChI=1S/C20H21N3O2S/c1-4 -14-6-8-15(9-7-14)16-10-1 1-18-17(12-16)20-19(13-21 -23(20)5-2)26(24,25)22(18 )3/h6-13H,4-5H2,1-3H3; LWMFYSSKMYKGNI-UHFFFAOYSA-N |
CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc( CC)cc4; CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4 CC)S(=O)(=O)N3C; O=S2(=O)c1cnn(c1c4c(N2C )ccc(c3ccc(cc3)CC)c4)CC |
1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide |
823 | 0PI ZINC000013651476 |
1 | C21 H33 N2 O8 P | InChI=1S/C21H33N2O8P/c1-1 4(2)10-17(20(25)26)23-19( 24)18(11-15(3)4)31-32(28, 29)13-22-21(27)30-12-16-8 -6-5-7-9-16/h5-9,14-15,17 -18H,10-13H2,1-4H3,(H,22, 27)(H,23,24)(H,25,26)(H,2 8,29)/t17-,18-/m0/s1; WPUXZWKBJRFUJC-ROUUACIJSA-N |
CC(C)C[CH](NC(=O)[CH](CC(C)C)O[P](O)(=O) CNC(=O)OCc1ccccc1)C(O)=O; CC(C)C[C@H](NC (=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1 ccccc1)C(O)=O; O=C(O)C(NC(=O)C(OP(=O)(O) CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine; ZGP(O)LL |
824 | 0PJ CHEMBL1229588 ZINC000013651474 |
2 | C21 H34 N3 O7 P | InChI=1S/C21H34N3O7P/c1-1 4(2)10-17(19(25)23-18(20( 26)27)11-15(3)4)24-32(29, 30)13-22-21(28)31-12-16-8 -6-5-7-9-16/h5-9,14-15,17 -18H,10-13H2,1-4H3,(H,22, 28)(H,23,25)(H,26,27)(H2, 24,29,30)/t17-,18-/m0/s1; ASUDVBNLLSQCDJ-ROUUACIJSA-N |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)( =O)CNC(=O)OCc1ccccc1)C(O)=O; CC(C)C[CH]( NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1 ccccc1)C(O)=O; O=C(O)C(NC(=O)C(NP(=O)(O) CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine; ZGPLL |
825 | 0PK ZINC000076402611 |
2 | C25 H34 N3 O7 P | InChI=1S/C25H34N3O7P/c1-1 7(2)14-21(23(29)26-18(3)2 4(30)31)28-36(33,34)22(15 -19-10-6-4-7-11-19)27-25( 32)35-16-20-12-8-5-9-13-2 0/h4-13,17-18,21-22H,14-1 6H2,1-3H3,(H,26,29)(H,27, 32)(H,30,31)(H2,28,33,34) /t18-,21-,22+/m0/s1; PREBTZMCCRSQJI-YUXAGFNASA-N |
CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1) NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O; CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC( =O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O; O=C(O )C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)C c2ccccc2)CC(C)C)C |
N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine; ZFPLA |
826 | 0PL CHEMBL3818085 ZINC000584904656 |
1 | C24 H23 Cl N4 O4 S | InChI=1S/C24H23ClN4O4S/c1 -28(34(32,33)19-6-4-3-5-7 -19)15-18-12-16(8-10-21(1 8)25)20(14-24(30)31)17-9- 11-23-22(13-17)26-27-29(2 3)2/h3-13,20H,14-15H2,1-2 H3,(H,30,31)/t20-/m0/s1; NICLDNFOUWEYPY-FQEVSTJZSA-N |
CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)n nc3c2)[S](=O)(=O)c4ccccc4; CN(Cc1cc(ccc1 Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O )(=O)c4ccccc4; Cn1c2ccc(cc2nn1)[C@@H](CC (=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4) Cl; Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3 )CN(C)S(=O)(=O)c4ccccc4)Cl |
(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid |
827 | 0PO ZINC000076342387 |
2 | C41 H52 N6 O4 S | InChI=1S/C41H52N6O4S/c1-2 7(2)37(45-38(49)33-18-17- 30-15-9-10-16-32(30)43-33 )40(51)44-34(22-28-12-7-6 -8-13-28)36(48)25-47-21-1 9-31(52-26-29-14-11-20-42 -24-29)23-35(47)39(50)46- 41(3,4)5/h6-18,20,24,27,3 1,34-37,48H,19,21-23,25-2 6H2,1-5H3,(H,44,51)(H,45, 49)(H,46,50)/t31-,34+,35+ ,36-,37+/m1/s1; IMPWGYVYFQPDFN-SZNOJMITSA-N |
O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C (C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccc cc5)C(C)C; CC(C)[CH](NC(=O)c1ccc2ccccc2n 1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH]( C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5; CC(C)[C @H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc 3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)N C(C)(C)C)SCc5cccnc5; CC(C)C(C(=O)NC(Cc1c cccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3ccc nc3)O)NC(=O)c4ccc5ccccc5n4; CC(C)[C@@H]( C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[ C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O) NC(=O)c4ccc5ccccc5n4 |
N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide |
828 | 0PP ZINC000026283986 |
2 | C37 H51 N5 O6 | InChI=1S/C37H51N5O6/c1-7- 26(8-2)39-32(45)21-27(37( 4,5)6)34(46)38-22-31(44)3 0(20-24-14-10-9-11-15-24) 41-36(48)33(23(3)43)42-35 (47)29-19-18-25-16-12-13- 17-28(25)40-29/h9-19,23,2 6-27,30-31,33,43-44H,7-8, 20-22H2,1-6H3,(H,38,46)(H ,39,45)(H,41,48)(H,42,47) /t23-,27+,30+,31-,33+/m1/ s1; LUQGXGNLGWQNMB-BJPNTFJISA-N |
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H]( Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c 2ccc3ccccc3n2)O)C(C)(C)C; CCC(CC)NC(=O)C C(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC( =O)c2ccc3ccccc3n2)O)C(C)(C)C; CCC(CC)NC( =O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC (=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C (C)(C)C; CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@ @H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O )c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C; O=C (NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O) c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C |
(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide |
829 | 0PQ ZINC000013807080 |
1 | C27 H31 N2 O5 P | InChI=1S/C27H31N2O5P/c28- 25(18-22-14-8-3-9-15-22)3 5(33,34)19-23(16-20-10-4- 1-5-11-20)26(30)29-24(27( 31)32)17-21-12-6-2-7-13-2 1/h1-15,23-25H,16-19,28H2 ,(H,29,30)(H,31,32)(H,33, 34)/t23-,24+,25-/m1/s1; XNPYGVCNHOXQRJ-DSNGMDLFSA-N |
N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc 2)C(=O)N[CH](Cc3ccccc3)C(O)=O; O=C(O)C(N C(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2) Cc3ccccc3; N[C@@H](Cc1ccccc1)[P](O)(=O)C [C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3) C(O)=O; c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2) N)O)C(=O)NC(Cc3ccccc3)C(=O)O; c1ccc(cc1) C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C( =O)N[C@@H](Cc3ccccc3)C(=O)O |
N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine |
830 | 0PR CHEMBL3228257 ZINC000003606278 |
3 | C17 H21 N2 O8 P | InChI=1S/C17H21N2O8P/c1-1 0-16(21)14(12(7-18-10)9-2 7-28(24,25)26)8-19-15(17( 22)23)6-11-2-4-13(20)5-3- 11/h2-5,7,15,19-21H,6,8-9 H2,1H3,(H,22,23)(H2,24,25 ,26)/t15-/m0/s1; AGEIFYRIXWJCET-HNNXBMFYSA-N |
O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2c cc(O)cc2; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C c2ccc(cc2)O)C(=O)O)O; Cc1ncc(CO[P](O)(O) =O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O; C c1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc( cc2)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C N[CH](Cc2ccc(O)cc2)C(O)=O)c1O |
N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine; PHOSPHO-5'-PYRIDOXYL TYROSINE |
831 | 0PX ZINC000027903097 |
2 | C34 H51 N5 O5 | InChI=1S/C34H51N5O5/c1-21 (2)24(31(42)36-20-34(3,4) 5)18-29(40)27(17-22-11-7- 6-8-12-22)38-33(44)28(19- 30(35)41)39-32(43)26-16-1 5-23-13-9-10-14-25(23)37- 26/h9-10,13-16,21-22,24,2 7-29,40H,6-8,11-12,17-20H 2,1-5H3,(H2,35,41)(H,36,4 2)(H,38,44)(H,39,43)/t24- ,27-,28-,29-/m0/s1; YFPJVAMWHSOWMB-JSRHHAARSA-N |
CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC (=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C; O= C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(= O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3; CC(C )[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@ H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)N CC(C)(C)C; CC(C)[CH](C[CH](O)[CH](CC1CCC CC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc 3n2)C(=O)NCC(C)(C)C; CC(C)[C@H](C[C@H](O )[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC( =O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C |
N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide; U92163 |
832 | 0PY CHEMBL266158 ZINC000000895354 |
6 | C5 H5 N | InChI=1S/C5H5N/c1-2-4-6-5 -3-1/h1-5H; JUJWROOIHBZHMG-UHFFFAOYSA-N |
n1ccccc1; c1ccncc1 | pyridine; Azabenzene; Azine |
833 | 0PZ ZINC000001766635 |
4 | C6 H12 O | InChI=1S/C6H12O/c1-2-3-4- 6-5-7-6/h6H,2-5H2,1H3/t6- /m1/s1; WHNBDXQTMPYBAT-ZCFIWIBFSA-N |
CCCCC1CO1; CCCC[C@@H]1CO1; O1C(CCCC)C1; CCCC[CH]1CO1 |
(2R)-2-butyloxirane |
834 | 0Q1 ZINC000098207848 |
1 | C20 H19 N O2 | InChI=1S/C20H19NO2/c1-13- 19(14(2)23-21-13)16-9-8-1 5-10-11-20(22,18(15)12-16 )17-6-4-3-5-7-17/h3-9,12, 22H,10-11H2,1-2H3/t20-/m1 /s1; SEOJJNHYXOQNOZ-HXUWFJFHSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccc cc4)O; n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3 )c4C)C; Cc1onc(C)c1c2ccc3CC[C@@](O)(c4cc ccc4)c3c2; Cc1c(c(on1)C)c2ccc3c(c2)C(CC3 )(c4ccccc4)O; Cc1onc(C)c1c2ccc3CC[C](O)( c4ccccc4)c3c2 |
(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol |
835 | 0Q2 ZINC000103520676 |
2 | C15 H18 N4 O | InChI=1S/C15H18N4O/c1-9-1 8-13-8-17-15-12(5-6-16-15 )14(13)19(9)10-3-2-4-11(2 0)7-10/h6,8,10-11,20H,2-5 ,7H2,1H3/t10-,11-/m1/s1; IWJKSSOUXRKEPE-GHMZBOCLSA-N |
Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3; N1=CC c3c1ncc2nc(n(c23)C4CCCC(O)C4)C; Cc1nc2cn c3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3; Cc1n c2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4; Cc1nc 2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4 |
(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol |
836 | 0Q4 | 42 | C40 H70 N11 O8 | InChI=1S/C40H69N11O8/c1-7 -8-16-29(34(42)54)49-35(5 5)25(6)47-37(57)30(17-18- 32(52)53)50-38(58)31(21-2 6-13-10-9-11-14-26)46-22- 27(20-23(2)3)48-39(59)33( 24(4)5)51-36(56)28(41)15- 12-19-45-40(43)44/h9-11,1 3-14,23-25,27-31,33,46H,7 -8,12,15-22,41H2,1-6H3,(H 2,42,54)(H,47,57)(H,48,59 )(H,49,55)(H,50,58)(H,51, 56)(H,52,53)(H4,43,44,45) /p+1/t25-,27-,28-,29-,30- ,31-,33-/m0/s1; SGWAZUZKMXHYMB-UQGDEETHSA-O |
CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O) NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C )C)NC(=O)C(CCCNC(=[NH2+])N)N; O=C(N)C(NC (=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O) C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccc cc1)CCC(=O)O)C)CCCC; CCCC[C@@H](C(=O)N)N C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O) [C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@ H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N; CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)= O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC( =O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C )C)C(N)=O; CCCC[C@H](NC(=O)[C@H](C)NC(=O )[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC [C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N )CCCNC(N)=[NH2+])C(C)C)C(N)=O |
N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide; Inhibitor analogues of CA-p2 |
837 | 0Q5 CHEMBL2030861 ZINC000170161527 |
1 | C36 H44 N4 O5 S Si | InChI=1S/C36H44N4O5SSi/c1 -5-6-16-33-34(32(25-41)37 -40(33)29-14-8-7-9-15-29) 30-18-17-27(35(42)38-46(4 4,45)21-22-47(2,3)4)23-31 (30)36(43)39-20-19-26-12- 10-11-13-28(26)24-39/h7-1 5,17-18,23,41H,5-6,16,19- 22,24-25H2,1-4H3,(H,38,42 ); KDMMHDWLRNJPDK-UHFFFAOYSA-N |
O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2 )CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C) (C)C; CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3 C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si ](C)(C)C; CCCCc1n(nc(CO)c1c2ccc(cc2C(=O) N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C )(C)C)c5ccccc5 |
4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide |
838 | 0Q6 CHEMBL4293771 ZINC000014344452 |
1 | C14 H12 Br N O2 | InChI=1S/C14H12BrNO2/c15- 12-3-1-2-10(8-12)9-18-13- 6-4-11(5-7-13)14(16)17/h1 -8H,9H2,(H2,16,17); WNYIDDKTEYNPSM-UHFFFAOYSA-N |
c1cc(cc(c1)Br)COc2ccc(cc2)C(=O)N; NC(=O) c1ccc(OCc2cccc(Br)c2)cc1 |
4-[(3-bromophenyl)methoxy]benzamide |
839 | 0QA CHEMBL2311069 ZINC000005239470 |
8 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c1-13 (12-15)7-3-5-10(14)9-4-2- 6-11-8-9/h2,4,6,8H,3,5,7H 2,1H3; FLAQQSHRLBFIEZ-UHFFFAOYSA-N |
O=C(c1cccnc1)CCCN(N=O)C; CN(CCCC(=O)c1cc cnc1)N=O |
4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one |
840 | 0QB | 2 | C36 H54 N6 O5 S | InChI=1S/C36H54N6O5S/c1-2 3(25-15-11-8-12-16-25)42( 21-31(44)40(4)5)30(43)19- 26(18-27-22-48-35(37)38-2 7)33(46)39-29(17-24-13-9- 7-10-14-24)32(45)28-20-36 (2,3)41(6)34(28)47/h8,11- 12,15-16,22-24,26,28-29,3 2,45H,7,9-10,13-14,17-21H 2,1-6H3,(H2,37,38)(H,39,4 6)/t23-,26+,28-,29-,32-/m 0/s1; IFJSAOFSWZWPQF-SQMKVVGDSA-N |
C[CH](N(CC(=O)N(C)C)C(=O)C[CH](Cc1csc(N) n1)C(=O)N[CH](CC2CCCCC2)[CH](O)[CH]3CC(C )(C)N(C)C3=O)c4ccccc4; O=C1N(C)C(C)(C)CC 1C(O)C(NC(=O)C(Cc2nc(sc2)N)CC(=O)N(CC(=O )N(C)C)C(c3ccccc3)C)CC4CCCCC4; C[C@H](N( CC(=O)N(C)C)C(=O)C[C@@H](Cc1csc(N)n1)C(= O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H]3CC(C )(C)N(C)C3=O)c4ccccc4 |
(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide; P2-P3 butanediamide renin inhibitor (3) |
841 | 0QE CHEMBL117545 |
0 | C H3 Cl | InChI=1S/CH3Cl/c1-2/h1H3; NEHMKBQYUWJMIP-UHFFFAOYSA-N |
CCl; ClC | chloromethane; Chloro Methyl group |
842 | 0QF ZINC000025989196 |
2 | C31 H52 N4 O7 S2 | InChI=1S/C31H52N4O7S2/c1- 4-43-31(30(39)32-25(20-23 -11-7-5-8-12-23)28(37)27( 36)19-22(2)3)33-29(38)26( 21-24-13-9-6-10-14-24)34- 44(40,41)35-15-17-42-18-1 6-35/h6,9-10,13-14,22-23, 25-28,31,34,36-37H,4-5,7- 8,11-12,15-21H2,1-3H3,(H, 32,39)(H,33,38)/t25-,26-, 27-,28+,31-/m0/s1; KJPRBAWNGKPDKH-WKEJTYEPSA-N |
CCSC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC (=O)C(Cc2ccccc2)NS(=O)(=O)N3CCOCC3; CCS[ C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N 2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O) [C@@H](O)CC(C)C; O=S(=O)(N1CCOCC1)NC(C(= O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C) C)Cc3ccccc3; CCS[C@@H](C(=O)N[C@@H](CC1C CCCC1)[C@H]([C@H](CC(C)C)O)O)NC(=O)[C@H] (Cc2ccccc2)NS(=O)(=O)N3CCOCC3; CCS[CH](N C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2 )C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)CC(C )C |
N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide; PD-133,450 |
843 | 0QG | 4 | C17 H31 N3 O4 | InChI=1S/C17H31N3O4/c1-6- 10(2)12(16(23)24)19-14(21 )11-8-7-9-20(11)15(22)13( 18)17(3,4)5/h10-13H,6-9,1 8H2,1-5H3,(H,19,21)(H,23, 24)/t10-,11-,12-,13+/m0/s 1; SQVUEHPVMOLXQG-ZDEQEGDKSA-N |
O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C )C)CCC1; CC[C@H](C)[C@H](NC(=O)[C@@H]1CC CN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O; CC[CH] (C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](N)C(C) (C)C)C(O)=O |
3-methyl-L-valyl-L-prolyl-L-isoleucine |
844 | 0QH | 1 | C27 H36 F3 N4 O3 | InChI=1S/C27H35F3N4O3/c1- 18(2)15-23(32-26(37)27(28 ,29)30)25(36)33-34(5,16-2 0-9-7-6-8-10-20)17-24(35) 31-22-13-11-21(12-14-22)1 9(3)4/h6-14,18-19,23H,15- 17H2,1-5H3,(H2-,31,32,33, 35,36,37)/p+1/t23-,34+/m0 /s1; HTEHUHSQPIQBEG-OHWKKVTOSA-O |
CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)( CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2; CC(C)C [C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC( =O)Nc1ccc(cc1)C(C)C)Cc2ccccc2; O=C(Nc1cc c(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F )CC(C)C)(Cc2ccccc2)C |
(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium |
845 | 0QI ZINC000098207849 |
2 | C17 H25 N O4 S | InChI=1S/C17H25NO4S/c1-11 (2)8-13(10-23)16(19)18-15 (17(20)21)9-12-4-6-14(22- 3)7-5-12/h4-7,11,13,15,23 H,8-10H2,1-3H3,(H,18,19)( H,20,21)/t13-,15+/m1/s1; PRPWYZNFKBFGFI-HIFRSBDPSA-N |
COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C( O)=O)cc1; O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1c cc(OC)cc1; CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1 )OC)C(=O)O; COc1ccc(C[CH](NC(=O)[CH](CS) CC(C)C)C(O)=O)cc1; CC(C)C[C@H](CS)C(=O)N [C@@H](Cc1ccc(cc1)OC)C(=O)O |
O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine |
846 | 0QJ CHEMBL3087500 ZINC000087613174 |
1 | C25 H36 N8 O4 | InChI=1S/C25H36N8O4/c1-25 (2,3)15-6-8-16(9-7-15)31- 24(36)27-10-5-11-32(4)12- 17-19(34)20(35)23(37-17)3 3-14-30-18-21(26)28-13-29 -22(18)33/h6-9,13-14,17,1 9-20,23,34-35H,5,10-12H2, 1-4H3,(H2,26,28,29)(H2,27 ,31,36)/t17-,19-,20-,23-/ m1/s1; DHTNDMXCZIAPMX-ZDXOVATRSA-N |
CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)CC2C(C(C (O2)n3cnc4c3ncnc4N)O)O; CN(CCCNC(=O)Nc1c cc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C @@H]2O)n3cnc4c(N)ncnc34; CC(C)(C)c1ccc(c c1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@ @H](O2)n3cnc4c3ncnc4N)O)O; CN(CCCNC(=O)N c1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[C H]2O)n3cnc4c(N)ncnc34; O=C(Nc1ccc(cc1)C( C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C( O)C4O |
5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine |
847 | 0QK CHEMBL2169919 ZINC000089469833 |
7 | C28 H41 N7 O4 | InChI=1S/C28H41N7O4/c1-17 (2)34(13-6-12-30-27(38)33 -19-9-7-18(8-10-19)28(3,4 )5)15-21-22(36)23(37)26(3 9-21)35-14-11-20-24(29)31 -16-32-25(20)35/h7-11,14, 16-17,21-23,26,36-37H,6,1 2-13,15H2,1-5H3,(H2,29,31 ,32)(H2,30,33,38)/t21-,22 -,23-,26-/m1/s1; WXRGFPHDRFQODR-ICLZECGLSA-N |
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C (C(C(O2)n3ccc4c3ncnc4N)O)O; CC(C)N(CCCNC (=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C @H]([C@@H](O2)n3ccc4c3ncnc4N)O)O; CC(C)N (CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH ]([CH](O)[CH]2O)n3ccc4c(N)ncnc34; CC(C)N (CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C @H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34; O =C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC (n3ccc2c(ncnc23)N)C(O)C4O |
7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
848 | 0QL ZINC000001623380 |
0 | C5 H12 N2 O2 S2 | InChI=1S/C5H12N2O2S2/c6-1 -2-10-11-3-4(7)5(8)9/h4H, 1-3,6-7H2,(H,8,9)/t4-/m0/ s1; WYQFVGPQTGCDJH-BYPYZUCNSA-N |
NCCSSC[C@H](N)C(O)=O; O=C(O)C(N)CSSCCN; C(CSSCC(C(=O)O)N)N; NCCSSC[CH](N)C(O)=O; C(CSSC[C@@H](C(=O)O)N)N |
3-[(2-aminoethyl)disulfanyl]-L-alanine; CYS-MTSEA |
849 | 0QN | 1 | C17 H19 F6 N3 O3 | InChI=1S/C17H19F6N3O3/c1- 8(2)12(26-15(29)17(21,22) 23)14(28)24-9(3)13(27)25- 11-6-4-10(5-7-11)16(18,19 )20/h4-9,12H,1-3H3,(H,24, 28)(H,25,27)(H,26,29)/t9- ,12-/m0/s1; XAJBYSREBDCYAJ-CABZTGNLSA-N |
O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O) C(F)(F)F)C(C)C)C; CC(C)[CH](NC(=O)C(F)(F )F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F ; CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H] (C)C(=O)Nc1ccc(cc1)C(F)(F)F |
N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
850 | 0QQ CHEMBL5075689 |
2 | C20 H20 F2 N4 O3 S | InChI=1S/C20H20F2N4O3S/c1 -10-17(22)20(2,26-19(23)3 0-10)12-7-11(3-4-13(12)21 )25-18(27)14-8-15-16(9-24 -14)29-6-5-28-15/h3-4,7-1 0,17H,5-6H2,1-2H3,(H2,23, 26)(H,25,27)/t10-,17+,20- /m1/s1; LQVIUEMPEFSVOL-CPRIZNHFSA-N |
C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(cc c2F)NC(=O)c3cc4c(cn3)OCCO4)F; C[CH]1SC(= N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3 )ccc2F)N; CC1C(C(N=C(S1)N)(C)c2cc(ccc2F) NC(=O)c3cc4c(cn3)OCCO4)F; C[C@H]1SC(=N[C @@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3 )ccc2F)N |
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide |
851 | 0QR CHEMBL2086793 ZINC000072319614 |
1 | C11 H10 F N3 O2 S | InChI=1S/C11H10FN3O2S/c12 -8-4-6-9(7-5-8)18(16,17)1 5-11-3-1-2-10(13)14-11/h1 -7H,(H3,13,14,15); RMLZUMIBXDAAKA-UHFFFAOYSA-N |
O=S(=O)(Nc1nc(ccc1)N)c2ccc(F)cc2; Nc1ccc c(N[S](=O)(=O)c2ccc(F)cc2)n1; c1cc(nc(c1 )NS(=O)(=O)c2ccc(cc2)F)N |
N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide |
852 | 0QS | 5 | C36 H56 F2 N7 O8 S | InChI=1S/C36H55F2N7O8S/c1 -34(2,3)54(51,52)44-29(20 -25-10-6-4-7-11-25)32(47) 42-28(22-27-23-39-24-41-2 7)31(46)43-30(21-26-12-8- 5-9-13-26)36(49,50)35(37, 38)33(48)40-14-15-45-16-1 8-53-19-17-45/h4,6-7,10-1 1,23-24,26,28-30,44,49-50 H,5,8-9,12-22H2,1-3H3,(H, 39,41)(H,40,48)(H,42,47)( H,43,46)/p+1/t28-,29-,30- /m0/s1; RRJUDVVMLCYZDV-DTXPUJKBSA-O |
O=S(=O)(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O )(O)C(F)(F)C(=O)NCCN2CCOCC2)Cc3[nH+]cnc3 )Cc4ccccc4)C(C)(C)C; CC(C)(C)[S](=O)(=O) N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+ ]2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C( =O)NCCN4CCOCC4; CC(C)(C)[S](=O)(=O)N[C@@ H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+] 2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C (=O)NCCN4CCOCC4; CC(C)(C)S(=O)(=O)N[C@@H ](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2 )C(=O)N[C@@H](CC3CCCCC3)C(C(C(=O)NCCN4CC OCC4)(F)F)(O)O; CC(C)(C)S(=O)(=O)NC(Cc1c cccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CC 3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O |
N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide; PD-135,040 |
853 | 0QV CHEMBL2086792 ZINC000072319613 |
1 | C14 H16 N2 O S | InChI=1S/C14H16N2OS/c17-1 0-5-7-16(8-6-10)14(18)12- 9-15-13-4-2-1-3-11(12)13/ h1-4,9-10,15,17H,5-8H2; VTQVMVULAOZKHG-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O; OC 1CCN(CC1)C(=S)c2c[nH]c3ccccc23; S=C(c2c1 ccccc1nc2)N3CCC(O)CC3 |
(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione |
854 | 0QW CHEMBL1606182 ZINC000013130318 |
1 | C11 H13 N O S | InChI=1S/C11H13NOS/c13-10 -6-2-1-5-9(10)11(14)12-7- 3-4-8-12/h1-2,5-6,13H,3-4 ,7-8H2; QIKLOVZAPGSYNO-UHFFFAOYSA-N |
c1ccc(c(c1)C(=S)N2CCCC2)O; S=C(c1c(O)ccc c1)N2CCCC2; Oc1ccccc1C(=S)N2CCCC2 |
(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione |
855 | 0QX CHEMBL2086791 ZINC000072319612 |
1 | C15 H12 N4 | InChI=1S/C15H12N4/c1-2-4- 12-11(3-1)10(8-17-12)7-15 -18-13-5-6-16-9-14(13)19- 15/h1-6,8-9,17H,7H2,(H,18 ,19); IYXGZEZOEUQOLV-UHFFFAOYSA-N |
n4ccc1c(nc(n1)Cc3c2ccccc2nc3)c4; C(c1[nH ]c2ccncc2n1)c3c[nH]c4ccccc34; c1ccc2c(c1 )c(c[nH]2)Cc3[nH]c4ccncc4n3 |
2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine |
856 | 0QY CHEMBL2086796 ZINC000084731215 |
1 | C21 H21 N5 O | InChI=1S/C21H21N5O/c27-21 (18-6-3-9-22-18)24-14-7-8 -17-19(11-14)26-20(25-17) 10-13-12-23-16-5-2-1-4-15 (13)16/h1-2,4-5,7-8,11-12 ,18,22-23H,3,6,9-10H2,(H, 24,27)(H,25,26)/t18-/m0/s 1; FSUGJBWDOIVSMH-SFHVURJKSA-N |
c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)N C(=O)C5CCCN5; O=C(Nc1ccc2[nH]c(Cc3c[nH]c 4ccccc34)nc2c1)[CH]5CCCN5; O=C(Nc2ccc1nc (nc1c2)Cc4c3ccccc3nc4)C5NCCC5; c1ccc2c(c 1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@ H]5CCCN5; O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccc cc34)nc2c1)[C@@H]5CCCN5 |
N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide |
857 | 0QZ ZINC000002034713 |
0 | C3 H7 N O3 | InChI=1S/C3H7NO3/c4-1-2(5 )3(6)7/h2,5H,1,4H2,(H,6,7 )/t2-/m1/s1; BMYNFMYTOJXKLE-UWTATZPHSA-N |
C(C(C(=O)O)O)N; C([C@H](C(=O)O)O)N; NC[C @@H](O)C(O)=O; NC[CH](O)C(O)=O; O=C(O)C( O)CN |
D-Isoserine; (2R)-3-amino-2-hydroxypropanoic acid |
858 | 0R0 CHEMBL195342 ZINC000000388252 |
8 | C7 H5 N O | InChI=1S/C7H5NO/c8-5-6-3- 1-2-4-7(6)9/h1-4,9H; CHZCERSEMVWNHL-UHFFFAOYSA-N |
Oc1ccccc1C#N; c1ccc(c(c1)C#N)O; N#Cc1ccc cc1O |
2-hydroxybenzonitrile; 2-Cyanophenol |
859 | 0R1 CHEMBL314871 ZINC000004521187 |
2 | C7 H5 N O | InChI=1S/C7H5NO/c1-2-4-7- 6(3-1)5-8-9-7/h1-5H; KTZQTRPPVKQPFO-UHFFFAOYSA-N |
n2oc1ccccc1c2; o1ncc2ccccc12; c1ccc2c(c1 )cno2 |
1,2-benzisoxazole |
860 | 0R2 CHEMBL2177187 ZINC000095574639 |
2 | C27 H31 Cl2 N O5 | InChI=1S/C27H31Cl2NO5/c1- 5-22(26(34)35-27(2,3)4)30 -24(16-9-11-19(28)12-10-1 6)21(17-7-6-8-20(29)13-17 )14-18(25(30)33)15-23(31) 32/h6-13,18,21-22,24H,5,1 4-15H2,1-4H3,(H,31,32)/t1 8-,21-,22+,24-/m1/s1; ZEMLYWMOSZRCQL-UWSZBUKDSA-N |
CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2 cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C; CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O )c2cccc(c2)Cl)c3ccc(cc3)Cl; O=C(OC(C)(C) C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl) cc2)CC(=O)O)CC; CC[C@@H](C(=O)OC(C)(C)C) N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cc cc(c2)Cl)c3ccc(cc3)Cl; CC[C@H](N1[C@@H]( [C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c 3ccc(Cl)cc3)C(=O)OC(C)(C)C |
[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid |
861 | 0R3 CHEMBL2059435 |
3 | C25 H29 Cl2 N O4 | InChI=1S/C25H29Cl2NO4/c1- 4-21(15(2)29)28-23(16-8-1 0-18(26)11-9-16)20(17-6-5 -7-19(27)12-17)13-25(3,24 (28)32)14-22(30)31/h5-12, 15,20-21,23,29H,4,13-14H2 ,1-3H3,(H,30,31)/t15-,20+ ,21-,23+,25+/m0/s1; YUALYRLIFVPOHL-VPLUBSIMSA-N |
CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@]( C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)C l; CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2 cccc(c2)Cl)c3ccc(cc3)Cl; CC[C@@H]([C@H]( C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O )c2cccc(Cl)c2)c3ccc(Cl)cc3; O=C(O)CC3(C( =O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc( Cl)c2)C3)C; CC[CH]([CH](C)O)N1[CH]([CH]( C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc( Cl)cc3 |
{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid |
862 | 0R4 CHEMBL2177836 ZINC000095579760 |
1 | C33 H26 F N7 O2 | InChI=1S/C33H26FN7O2/c1-2 0(42)38-25-8-3-5-22(18-25 )28-14-15-29-32(39-28)41( 31(40-29)27-9-4-16-36-30( 27)35)26-12-10-21(11-13-2 6)19-37-33(43)23-6-2-7-24 (34)17-23/h2-18H,19H2,1H3 ,(H2,35,36)(H,37,43)(H,38 ,42); WFDHLKUQFQCHKF-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4ccc nc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F; Fc1cc cc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3c ccnc3N)c6cccc(NC(=O)C)c6; CC(=O)Nc1cccc( c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)c c4)c3n2)c6cccnc6N |
N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide |
863 | 0R5 ZINC000098207851 |
1 | C19 H19 N2 O14 P3 | InChI=1S/C19H19N2O14P3/c1 -2-12-3-5-13(6-4-12)7-8-1 4-10-21(19(24)20-18(14)23 )17-9-15(22)16(33-17)11-3 2-37(28,29)35-38(30,31)34 -36(25,26)27/h1,3-6,10,15 -17,22H,9,11H2,(H,28,29)( H,30,31)(H,20,23,24)(H2,2 5,26,27)/t15-,16+,17+/m0/ s1; NDHYKBWELLKQHS-GVDBMIGSSA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C# C)C(=O)NC2=O; C#Cc1ccc(cc1)C#CC2=CN(C(=O )NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(= O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC 3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2) CC3O; C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)[ C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3 ccc(cc3)C#C)C(=O)NC2=O |
2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate) |
864 | 0R6 ZINC000098207852 |
1 | C19 H20 N3 O13 P3 | InChI=1S/C19H20N3O13P3/c1 -2-12-3-5-13(6-4-12)7-8-1 4-10-22(19(24)21-18(14)20 )17-9-15(23)16(33-17)11-3 2-37(28,29)35-38(30,31)34 -36(25,26)27/h1,3-6,10,15 -17,23H,9,11H2,(H,28,29)( H,30,31)(H2,20,21,24)(H2, 25,26,27)/t15-,16+,17+/m0 /s1; CPJFKEBWOPVPDF-GVDBMIGSSA-N |
C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O )(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3 OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)C C3O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C H]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O [P](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C( =O)N=C2N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP (=O)(O)O)O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2 )C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)O3 |
2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate) |
865 | 0R7 ZINC000098207853 |
1 | C19 H20 N3 O12 P3 | InChI=1S/C19H20N3O12P3/c1 -2-13-3-5-14(6-4-13)7-8-1 5-11-22(19(23)21-18(15)20 )17-10-9-16(32-17)12-31-3 6(27,28)34-37(29,30)33-35 (24,25)26/h1,3-6,11,16-17 H,9-10,12H2,(H,27,28)(H,2 9,30)(H2,20,21,23)(H2,24, 25,26)/t16-,17+/m0/s1; PROFTMDIPXHDEG-DLBZAZTESA-N |
NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C C[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O )=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N )[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP( =O)(O)O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C# C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P ](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C(=O )N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O )(O)O |
[[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
866 | 0R8 ZINC000098207854 |
0 | C19 H18 N3 O6 P | InChI=1S/C19H18N3O6P/c1-2 -13-3-5-14(6-4-13)7-8-15- 11-22(19(23)21-18(15)20)1 7-10-9-16(28-17)12-27-29( 24,25)26/h1,3-6,11,16-17H ,9-10,12H2,(H2,20,21,23)( H2,24,25,26)/t16-,17+/m0/ s1; IXTAGUCYLSQFGM-DLBZAZTESA-N |
C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O 3)COP(=O)(O)O; O=P(O)(O)OCC3OC(N2C(=O)N= C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3; C#Cc1ccc (cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O 3)COP(=O)(O)O; NC1=NC(=O)N(C=C1C#Cc2ccc( cc2)C#C)[CH]3CC[CH](CO[P](O)(O)=O)O3; NC 1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[ C@@H](CO[P](O)(O)=O)O3 |
[(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
867 | 0R9 CHEMBL2059196 ZINC000084672473 |
1 | C20 H15 F3 N6 O3 | InChI=1S/C20H15F3N6O3/c1- 2-25-18(30)14-6-12-16(29- 4-3-15(28-29)20(21,22)23) 13(9-26-17(12)27-14)10-5- 11(19(31)32)8-24-7-10/h3- 9H,2H2,1H3,(H,25,30)(H,26 ,27)(H,31,32); QEODWPGJXCSBCR-UHFFFAOYSA-N |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3)C(= O)O)n4ccc(n4)C(F)(F)F; CCNC(=O)c1[nH]c2n cc(c3cncc(c3)C(O)=O)c(n4ccc(n4)C(F)(F)F) c2c1; O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC) nc3nc2)n4nc(cc4)C(F)(F)F |
5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid |
868 | 0RA ZINC000092500095 |
1 | C16 H14 N2 O2 | InChI=1S/C16H14N2O2/c19-1 5(20)5-4-11-2-1-3-12(8-11 )14-9-13-6-7-17-16(13)18- 10-14/h1-3,6-10H,4-5H2,(H ,17,18)(H,19,20); HMZZTTNTVUPEKW-UHFFFAOYSA-N |
OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2; O=C( O)CCc3cccc(c1cc2c(nc1)ncc2)c3; c1cc(cc(c 1)c2cc3cc[nH]c3nc2)CCC(=O)O |
3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid |
869 | 0RB CHEMBL2089311 ZINC000084759358 |
1 | C10 H9 N9 O2 | InChI=1S/C10H9N9O2/c11-10 -16-7-6(9(21)17-10)12-3-5 (15-7)8(20)13-1-4-2-14-19 -18-4/h2-3H,1H2,(H,13,20) (H,14,18,19)(H3,11,15,16, 17,21); IOLZYHQWMHJFBL-UHFFFAOYSA-N |
c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O) N; NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nn c3; O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N) N3 |
2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide |
870 | 0RC ZINC000008220008 |
4 | C11 H20 N4 O10 P2 | InChI=1S/C11H20N4O10P2/c1 2-2-4-26(19,20)25-27(21,2 2)23-5-6-8(16)9(17)10(24- 6)15-3-1-7(13)14-11(15)18 /h1,3,6,8-10,16-17H,2,4-5 ,12H2,(H,19,20)(H,21,22)( H2,13,14,18)/t6-,8-,9-,10 -/m1/s1; FBADRUOBFLBKJQ-PEBGCTIMSA-N |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@ H](O2)CO[P@](=O)(O)O[P@@](=O)(CCN)O)O)O; NCC[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C H](O)[CH]1O)N2C=CC(=NC2=O)N; NCC[P@](O)( =O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C @@H]1O)N2C=CC(=NC2=O)N; O=P(O)(OP(=O)(O) OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)CCN; C1 =CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(= O)(CCN)O)O)O |
5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
871 | 0RD CHEMBL3431605 ZINC000034948593 |
1 | C24 H21 Cl N2 O6 S | InChI=1S/C24H21ClN2O6S/c1 -14-11-16(23(28)26-18-6-3 -15(4-7-18)24(29)30)12-20 -19(14)9-10-27(20)34(31,3 2)22-13-17(25)5-8-21(22)3 3-2/h3-8,11-13H,9-10H2,1- 2H3,(H,26,28)(H,29,30); AFPOJEVGADOZQT-UHFFFAOYSA-N |
Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C (=O)Nc4ccc(cc4)C(=O)O; COc1ccc(Cl)cc1[S] (=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc 4)C(O)=O; O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c (c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C |
4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid |
872 | 0RE ZINC000002539390 |
4 | C6 H14 O2 | InChI=1S/C6H14O2/c1-2-3-4 -6(8)5-7/h6-8H,2-5H2,1H3/ t6-/m0/s1; FHKSXSQHXQEMOK-LURJTMIESA-N |
CCCCC(CO)O; CCCC[C@@H](CO)O; CCCC[CH](O) CO; CCCC[C@H](O)CO; OCC(O)CCCC |
(2S)-hexane-1,2-diol |
873 | 0RF CHEMBL2177390 DB11743 ZINC000068250459 |
1 | C24 H32 Cl N5 O2 | InChI=1S/C24H32ClN5O2/c1- 15(2)26-13-19(17-4-6-18(2 5)7-5-17)24(32)30-10-8-29 (9-11-30)23-21-16(3)12-20 (31)22(21)27-14-28-23/h4- 7,14-16,19-20,26,31H,8-13 H2,1-3H3/t16-,19-,20-/m1/ s1; GRZXWCHAXNAUHY-NSISKUIASA-N |
O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc( Cl)cc4)CNC(C)C; CC1CC(c2c1c(ncn2)N3CCN(C C3)C(=O)C(CNC(C)C)c4ccc(cc4)Cl)O; C[C@@H ]1C[C@H](c2c1c(ncn2)N3CCN(CC3)C(=O)[C@H] (CNC(C)C)c4ccc(cc4)Cl)O; CC(C)NC[C@@H](C (=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c 23)c4ccc(Cl)cc4; CC(C)NC[CH](C(=O)N1CCN( CC1)c2ncnc3[CH](O)C[CH](C)c23)c4ccc(Cl)c c4 |
(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one |
874 | 0RI CHEMBL5189739 DB15982 |
1 | C30 H26 F4 N6 O | InChI=1S/C30H26F4N6O/c31- 24-10-9-22(28(37-17-18-7- 8-18)21-5-1-3-19(11-21)15 -35)13-25(24)38-29(41)26- 14-27(30(32,33)34)39-40(2 6)23-6-2-4-20(12-23)16-36 /h1-6,9-14,18,28,37H,7-8, 16-17,36H2,(H,38,41)/t28- /m1/s1; UXNXMBYCBRBRFD-MUUNZHRXSA-N |
NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@ H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F; N#Cc1 cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2c ccc(CN)c2)C(F)(F)F)c(F)cc1; c1cc(cc(c1)n 2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H ](c4cccc(c4)C#N)NCC5CC5)CN; NCc1cccc(c1) n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5 cccc(c5)C#N)C(F)(F)F; c1cc(cc(c1)n2c(cc( n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4 )C#N)NCC5CC5)CN |
Orladeyo; 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide |
875 | 0RJ | 1 | C4 H8 N2 O3 | InChI=1S/C4H8N2O3/c5-3(4( 8)9)1-6-2-7/h2-3H,1,5H2,( H,6,7)(H,8,9)/t3-/m0/s1; VJGQHMAKHZCYRV-VKHMYHEASA-N |
C(C(C(=O)O)N)NC=O; N[C@@H](CNC=O)C(O)=O; O=CNCC(N)C(=O)O; C([C@@H](C(=O)O)N)NC=O ; N[CH](CNC=O)C(O)=O |
3-(formylamino)-L-alanine |
876 | 0RK CHEMBL3431606 ZINC000059716194 |
1 | C24 H20 Cl2 N2 O6 S | InChI=1S/C24H20Cl2N2O6S/c 1-13-9-14(23(29)27-16-4-5 -18(24(30)31)19(26)12-16) 10-20-17(13)7-8-28(20)35( 32,33)22-11-15(25)3-6-21( 22)34-2/h3-6,9-12H,7-8H2, 1-2H3,(H,27,29)(H,30,31); ORSDIQTZRNGVQZ-UHFFFAOYSA-N |
O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC 3)S(=O)(=O)c4cc(Cl)ccc4OC)C; Cc1cc(cc2c1 CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc( c(c4)Cl)C(=O)O; COc1ccc(Cl)cc1[S](=O)(=O )N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c( Cl)c4 |
2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid |
877 | 0RM ZINC000095921041 |
4 | C17 H22 N2 O7 S | InChI=1S/C17H22N2O7S/c1-1 7(2)12(16(23)24)19-14(27- 17)11(15(21)22)18-13(20)1 0-8(25-3)6-5-7-9(10)26-4/ h5-7,11-12,14,19H,1-4H3,( H,18,20)(H,21,22)(H,23,24 )/t11-,12-,14+/m0/s1; JTBCYLJHKDNILB-SGMGOOAPSA-N |
O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c( OC)cccc2OC; CC1(C(NC(S1)C(C(=O)O)NC(=O)c 2c(cccc2OC)OC)C(=O)O)C; CC1([C@@H](N[C@H ](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC) C(=O)O)C; COc1cccc(OC)c1C(=O)N[CH]([CH]2 N[CH](C(O)=O)C(C)(C)S2)C(O)=O; COc1cccc( OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O) C(C)(C)S2)C(O)=O |
(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; METHICILLIN, hydroxylated form |
878 | 0RN CHEMBL403 DB09324 ZINC000000897244 |
6 | C8 H11 N O5 S | InChI=1S/C8H11NO5S/c1-8(2 )6(7(11)12)9-4(10)3-5(9)1 5(8,13)14/h5-6H,3H2,1-2H3 ,(H,11,12)/t5-,6+/m1/s1; FKENQMMABCRJMK-RITPCOANSA-N |
CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C (O)=O; CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C ; CC1(C)[CH](N2[CH](CC2=O)[S]1(=O)=O)C(O )=O; CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C (=O)O)C; O=S2(=O)C(C(N1C(=O)CC12)C(=O)O) (C)C |
SULBACTAM; (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide |
879 | 0RO CHEMBL3586089 ZINC000091302201 |
1 | C18 H25 N5 S2 | InChI=1S/C18H25N5S2/c1-4- 5-13-10-14-15(20-12-21-16 (14)24-13)22-6-8-23(9-7-2 2)17-19-11-18(2,3)25-17/h 10,12H,4-9,11H2,1-3H3; SRQYLNYQAPCPIR-UHFFFAOYSA-N |
CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2 c1; N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23 )CCC)CC4; CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4 =NCC(S4)(C)C |
4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine |
880 | 0RP CHEMBL479527 DB06281 ZINC000008214714 |
1 | C26 H25 F9 N2 O4 | InChI=1S/C26H25F9N2O4/c1- 4-18-12-21(19-11-15(24(27 ,28)29)6-7-20(19)37(18)23 (39)41-5-2)36(22(38)40-3) 13-14-8-16(25(30,31)32)10 -17(9-14)26(33,34)35/h6-1 1,18,21H,4-5,12-13H2,1-3H 3/t18-,21+/m1/s1; CMSGWTNRGKRWGS-NQIIRXRSSA-N |
CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F )(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C( =O)OC; CCOC(=O)N1[CH](CC)C[CH](N(Cc2cc(c c(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc1 3)C(F)(F)F; CCOC(=O)N1[C@H](CC)C[C@H](N( Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3 cc(ccc13)C(F)(F)F; FC(F)(F)c1cc(cc(c1)C( F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F) N(C(=O)OCC)C(C3)CC; CCC1CC(c2cc(ccc2N1C( =O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C (F)(F)F)C(=O)OC |
ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate; Torcetrapib |
881 | 0RQ ZINC000085548400 |
2 | C24 H40 N7 O17 P3 | InChI=1S/C24H40N7O17P3/c1 -13(32)5-4-7-26-15(33)6-8 -27-22(36)19(35)24(2,3)10 -45-51(42,43)48-50(40,41) 44-9-14-18(47-49(37,38)39 )17(34)23(46-14)31-12-30- 16-20(25)28-11-29-21(16)3 1/h11-12,14,17-19,23,34-3 5H,4-10H2,1-3H3,(H,26,33) (H,27,36)(H,40,41)(H,42,4 3)(H2,25,28,29)(H2,37,38, 39)/t14-,17-,18-,19+,23-/ m1/s1; ZYXBXYCDXPIBJY-NDZSKPAWSA-N |
O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O )(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O )C3OP(=O)(O)O; CC(=O)CCCNC(=O)CCNC(=O)[C @@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)O; CC(=O)CCCNC(=O)CCNC(=O)[C@H ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H ]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2c nc3c(N)ncnc23; CC(=O)CCCNC(=O)CCNC(=O)[C H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c (N)ncnc23; CC(=O)CCCNC(=O)CCNC(=O)C(C(C) (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc 3c2ncnc3N)O)OP(=O)(O)O)O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate; dethiaacetyl-coenzyme A |
882 | 0RR CHEMBL4288328 ZINC000098207857 |
1 | C21 H13 Cl3 N2 O4 S2 | InChI=1S/C21H13Cl3N2O4S2/ c22-10-4-5-15-11(8-10)17( 18-20(30)25(21(31)32-18)7 -6-16(27)28)19(29)26(15)9 -12-13(23)2-1-3-14(12)24/ h1-5,8H,6-7,9H2,(H,27,28) /b18-17-; YESAJFJEXWEXAO-ZCXUNETKSA-N |
OC(=O)CCN1C(=S)SC(C1=O)=C2C(=O)N(Cc3c(Cl )cccc3Cl)c4ccc(Cl)cc24; OC(=O)CCN1C(=S)S C(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc (Cl)cc24; S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2 cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl; c1cc(c (c(c1)Cl)CN2c3ccc(cc3C(=C4C(=O)N(C(=S)S4 )CCC(=O)O)C2=O)Cl)Cl; c1cc(c(c(c1)Cl)CN2 c3ccc(cc3/C(=C/4\C(=O)N(C(=S)S4)CCC(=O)O )/C2=O)Cl)Cl |
3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid |
883 | 0RS CHEMBL2089064 ZINC000084672344 |
1 | C28 H27 N7 O | InChI=1S/C28H27N7O/c1-34( 2)20-10-13-35(14-11-20)25 -8-7-23-27(32-25)33-28(31 -23)26(36)18-9-12-30-24(1 5-18)22-17-29-16-19-5-3-4 -6-21(19)22/h3-9,12,15-17 ,20H,10-11,13-14H2,1-2H3, (H,31,32,33); VSHURSPEQITHNX-UHFFFAOYSA-N |
CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4 ccnc(c4)c5cncc6ccccc56; O=C(c3ccnc(c2c1c cccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C) CC6; CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3) C(=O)c4ccnc(c4)c5cncc6c5cccc6 |
{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone |
884 | 0RT CHEMBL3586090 ZINC000095836985 |
1 | C17 H20 F3 N5 S2 | InChI=1S/C17H20F3N5S2/c1- 16(2)9-21-15(27-16)25-5-3 -24(4-6-25)13-12-7-11(8-1 7(18,19)20)26-14(12)23-10 -22-13/h7,10H,3-6,8-9H2,1 -2H3; SFDROHXKTATJBI-UHFFFAOYSA-N |
CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC( F)(F)F)C; CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc 4sc(CC(F)(F)F)cc34; FC(F)(F)Cc1sc2ncnc(c 2c1)N4CCN(C3=NCC(S3)(C)C)CC4 |
4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
885 | 0RU CHEMBL5187963 ZINC000008069869 |
3 | C14 H12 N4 O S | InChI=1S/C14H12N4OS/c1-9- 4-2-5-10-12(9)17-11(18-13 (10)19)8-20-14-15-6-3-7-1 6-14/h2-7H,8H2,1H3,(H,17, 18,19); ANAUZAZPUGQDNM-UHFFFAOYSA-N |
O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3; Cc1ccc c2c1NC(=NC2=O)CSc3ncccn3; Cc1cccc2C(=O)N =C(CSc3ncccn3)Nc12 |
8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one |
886 | 0RV ZINC000095921049 |
6 | C17 H25 N3 O6 S | InChI=1S/C17H25N3O6S/c1-7 -12(11(8(2)21)16(23)24)19 -13(17(25)26)14(7)27-9-5- 10(18-6-9)15(22)20(3)4/h8 -12,18,21H,5-6H2,1-4H3,(H ,23,24)(H,25,26)/t8-,9+,1 0+,11-,12-/m1/s1; AGLQJULLKPLWOW-YBXAARCKSA-N |
C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH ]2CN[CH](C2)C(=O)N(C)C)C(O)=O; CC1=C(C(= NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O) N(C)C; O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O) N(C)C)NC1)=C2C)C(=O)O; C[C@@H](O)[C@H]([ C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H] (C2)C(=O)N(C)C)C(O)=O; CC1=C(C(=N[C@H]1[ C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[ C@H](NC2)C(=O)N(C)C |
(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid; Meropenem, hydroxylated form |
887 | 0RW CHEMBL1762732 ZINC000000337341 |
1 | C8 H8 N2 | InChI=1S/C8H8N2/c1-6-7-4- 2-3-5-8(7)10-9-6/h2-5H,1H 3,(H,9,10); FWOPJXVQGMZKEP-UHFFFAOYSA-N |
Cc1[nH]nc2ccccc12; Cc1c2ccccc2n[nH]1; n1 c2ccccc2c(n1)C |
3-methyl-2H-indazole |
888 | 0RX CHEMBL3930928 ZINC000095920771 |
1 | C21 H20 N4 O3 | InChI=1S/C21H20N4O3/c26-2 1(16-5-10-23-20(15-16)25- 11-13-27-14-12-25)24-17-1 -3-18(4-2-17)28-19-6-8-22 -9-7-19/h1-10,15H,11-14H2 ,(H,24,26); DLOAYIHJIDPKJJ-UHFFFAOYSA-N |
O=C(Nc1ccc(Oc2ccncc2)cc1)c3ccnc(c3)N4CCO CC4; O=C(Nc2ccc(Oc1ccncc1)cc2)c3cc(ncc3) N4CCOCC4; c1cc(ccc1NC(=O)c2ccnc(c2)N3CCO CC3)Oc4ccncc4 |
2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide |
889 | 0RY CHEMBL2179989 ZINC000033286715 |
5 | C11 H10 N2 O4 | InChI=1S/C11H10N2O4/c12-1 1(17)7-2-1-3-8(6-7)13-9(1 4)4-5-10(15)16/h1-6H,(H2, 12,17)(H,13,14)(H,15,16)/ b5-4-; GNFSYBNDPOBXLJ-PLNGDYQASA-N |
NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1; O=C(N c1cc(ccc1)C(=O)N)/C=C\C(=O)O; c1cc(cc(c1 )NC(=O)/C=C\C(=O)O)C(=O)N; NC(=O)c1cccc( NC(=O)C=CC(O)=O)c1; c1cc(cc(c1)NC(=O)C=C C(=O)O)C(=O)N |
(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid |
890 | 0RZ CHEMBL2179988 ZINC000000116510 |
2 | C11 H10 N2 O4 | InChI=1S/C11H10N2O4/c12-1 1(17)7-2-1-3-8(6-7)13-9(1 4)4-5-10(15)16/h1-6H,(H2, 12,17)(H,13,14)(H,15,16)/ b5-4+; GNFSYBNDPOBXLJ-SNAWJCMRSA-N |
NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1; O=C(N c1cc(ccc1)C(=O)N)\C=C\C(=O)O; NC(=O)c1cc cc(NC(=O)C=CC(O)=O)c1; c1cc(cc(c1)NC(=O) C=CC(=O)O)C(=O)N; c1cc(cc(c1)NC(=O)/C=C/ C(=O)O)C(=O)N |
(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid |
891 | 0S0 CHEMBL4296952 ZINC000100366956 |
1 | C11 H10 N4 O4 S | InChI=1S/C11H10N4O4S/c12- 20(18,19)8-3-1-7(2-4-8)14 -15-9-5-6-10(16)13-11(9)1 7/h1-6H,(H2,12,18,19)(H2, 13,16,17)/b15-14+; NVVKOBSVOCFOEN-CCEZHUSRSA-N |
c1cc(ccc1/N=N/C2=CC=C(NC2=O)O)S(=O)(=O)N ; N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2 =O; O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC= C(O)N2; c1cc(ccc1N=NC2=CC=C(NC2=O)O)S(=O )(=O)N |
4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide |
892 | 0S1 ZINC000098207858 |
1 | C14 H19 N O3 S | InChI=1S/C14H19NO3S/c1-3- 4-11-9-13(16)14(11)15-19( 17,18)12-7-5-10(2)6-8-12/ h3,5-8,11,13-16H,1,4,9H2, 2H3/t11-,13-,14+/m0/s1; KFIWUGSQQLTLIY-FPMFFAJLSA-N |
Cc1ccc(cc1)S(=O)(=O)NC2C(CC2O)CC=C; O=S( =O)(NC1C(C\C=C)CC1O)c2ccc(cc2)C; Cc1ccc( cc1)[S](=O)(=O)N[CH]2[CH](O)C[CH]2CC=C; Cc1ccc(cc1)[S](=O)(=O)N[C@H]2[C@@H](O)C[ C@@H]2CC=C; Cc1ccc(cc1)S(=O)(=O)N[C@@H]2 [C@H](C[C@@H]2O)CC=C |
N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form |
893 | 0S2 CHEMBL2041669 |
2 | C22 H31 N O3 S | InChI=1S/C22H31NO3S/c1-14 (2)23(20(24)16-9-7-15(3)8 -10-16)18-13-17(11-12-22( 4,5)6)27-19(18)21(25)26/h 13-16H,7-10H2,1-6H3,(H,25 ,26)/t15-,16-; QZGDCCMKSRXDDS-WKILWMFISA-N |
CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C( O)=O)C#CC(C)(C)C; CC(C)N(C(=O)[C@@H]1CC[ C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C; CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C) (C)C)C(C)C; O=C(N(c1cc(C#CC(C)(C)C)sc1C( =O)O)C(C)C)C2CCC(C)CC2 |
5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid |
894 | 0S3 CHEMBL2041670 |
2 | C21 H30 N2 O3 S | InChI=1S/C21H30N2O3S/c1-1 4-7-9-15(10-8-14)19(24)23 (22(5)6)17-13-16(11-12-21 (2,3)4)27-18(17)20(25)26/ h13-15H,7-10H2,1-6H3,(H,2 5,26)/t14-,15-; LATMUSXHHVOIII-SHTZXODSSA-N |
C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc 2C(O)=O)C#CC(C)(C)C; O=C(N(N(C)C)c1cc(C# CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2; CC1CCC( CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N( C)C; C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc( sc2C(O)=O)C#CC(C)(C)C |
5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid |
895 | 0S4 CHEMBL3943758 ZINC000095921184 |
1 | C27 H39 N O5 | InChI=1S/C27H39NO5/c1-8-2 7(9-2,21-11-13-23(19(4)15 -21)33-17-25(30)28-31)20- 10-12-22(18(3)14-20)32-16 -24(29)26(5,6)7/h10-15,24 ,29,31H,8-9,16-17H2,1-7H3 ,(H,28,30)/t24-/m0/s1; HLEDBIQBAUIWNJ-DEOSSOPVSA-N |
CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c 2ccc(OCC(=O)NO)c(C)c2; CCC(CC)(c1ccc(c(c 1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)N O; O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C )(C)C)c(c2)C)(CC)CC; CCC(CC)(c1ccc(c(c1) C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(= O)NO; CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c (C)c1)c2ccc(OCC(=O)NO)c(C)c2 |
N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide |
896 | 0S5 CHEMBL2032119 ZINC000034873861 |
1 | C22 H29 N3 O5 | InChI=1S/C22H29N3O5/c26-1 5-24(30)14-18(13-16-7-4-5 -8-16)22(29)25-12-6-11-19 (25)21(28)23-20(27)17-9-2 -1-3-10-17/h1-3,9-10,15-1 6,18-19,30H,4-8,11-14H2,( H,23,27,28)/t18-,19+/m1/s 1; JPSWIPZHYDYDLN-MOPGFXCFSA-N |
O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)C N(O)C=O)CCC3; c1ccc(cc1)C(=O)NC(=O)[C@@H ]2CCCN2C(=O)[C@H](CC3CCCC3)CN(C=O)O; ON( C[CH](CC1CCCC1)C(=O)N2CCC[CH]2C(=O)NC(=O )c3ccccc3)C=O; c1ccc(cc1)C(=O)NC(=O)C2CC CN2C(=O)C(CC3CCCC3)CN(C=O)O; ON(C[C@@H]( CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3cc ccc3)C=O |
N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide |
897 | 0S6 CHEMBL3769755 ZINC000095921068 |
6 | C20 H19 Cl N4 O2 S | InChI=1S/C20H19ClN4O2S/c1 -10-11(2)28-20-17(10)18(1 3-5-7-14(21)8-6-13)22-15( 9-16(26)27-4)19-24-23-12( 3)25(19)20/h5-8,15H,9H2,1 -4H3/t15-/m0/s1; GGRCIHACOIMRKY-HNNXBMFYSA-N |
Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4 ccc(cc4)Cl)C; COC(=O)C[C@@H]1N=C(c2ccc(C l)cc2)c3c(C)c(C)sc3n4c(C)nnc14; COC(=O)C [CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C )nnc14; O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c (sc4n2c(nnc23)C)C)C; Cc1c(sc-2c1C(=N[C@H ](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C |
methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
898 | 0S7 CHEMBL2088089 ZINC000084740048 |
2 | C15 H16 Br N7 | InChI=1S/C15H16BrN7/c1-10 -7-13(23-22-10)20-14-12(1 6)9-19-15(21-14)18-6-4-11 -3-2-5-17-8-11/h2-3,5,7-9 H,4,6H2,1H3,(H3,18,19,20, 21,22,23); UOHJGIQDKUHCQV-UHFFFAOYSA-N |
Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C; Cc 1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br; Cc1 cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br |
5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine |
899 | 0S8 CHEMBL2088093 ZINC000084731069 |
2 | C16 H20 Br N7 O2 | InChI=1S/C16H20BrN7O2/c1- 10-6-12(26-24-10)8-18-16- 19-9-13(17)15(21-16)20-14 -7-11(22-23-14)4-3-5-25-2 /h6-7,9H,3-5,8H2,1-2H3,(H 3,18,19,20,21,22,23); GRMVXENVVBTWDY-UHFFFAOYSA-N |
Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCO C)Br; COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c 3)ncc2Br; Brc1c(nc(nc1)NCc2onc(c2)C)Nc3c c(nn3)CCCOC |
5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine |
900 | 0S9 CHEMBL2088095 ZINC000084731782 |
2 | C20 H20 Br N7 O | InChI=1S/C20H20BrN7O/c1-1 3-9-16(29-28-13)11-22-20- 23-12-17(21)19(25-20)24-1 8-10-15(26-27-18)8-7-14-5 -3-2-4-6-14/h2-6,9-10,12H ,7-8,11H2,1H3,(H3,22,23,2 4,25,26,27); BUSNTKOLFQPMBH-UHFFFAOYSA-N |
Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4 ccccc4)Br; Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc( CCc4ccccc4)c3)n2)on1; Brc1c(nc(nc1)NCc2o nc(c2)C)Nc3cc(nn3)CCc4ccccc4 |
5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine |
901 | 0SA ZINC000098207859 |
2 | C23 H44 O10 S | InChI=1S/C23H44O10S/c1-2- 3-4-5-6-7-8-9-10-11-34-23 -20(30)18(28)21(15(13-25) 32-23)33-22-19(29)17(27)1 6(26)14(12-24)31-22/h14-3 0H,2-13H2,1H3/t14-,15-,16 -,17+,18-,19-,20-,21-,22- ,23+/m1/s1; SQISXDUZDUDUNY-GNKAUAAYSA-N |
CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O 2)CO)O)O)O)O)O; CCCCCCCCCCCS[C@@H]1O[C@H ](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C @H](O)[C@H]2O)[C@H](O)[C@H]1O; CCCCCCCCC CCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH ](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCCCCC CCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1) CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2) CO)O)O)O)O)O; S(CCCCCCCCCCC)C2OC(C(OC1OC (CO)C(O)C(O)C1O)C(O)C2O)CO |
undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside |
902 | 0SB CHEMBL2069346 ZINC000084706169 |
1 | C21 H20 F3 N5 | InChI=1S/C21H20F3N5/c22-2 1(23,24)16-7-8-26-20(14-1 6)28-19-6-2-5-18(27-19)15 -3-1-4-17(13-15)29-11-9-2 5-10-12-29/h1-8,13-14,25H ,9-12H2,(H,26,27,28); FCPDILGNMHIWJE-UHFFFAOYSA-N |
FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CC NCC4)c1; FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3 cc(ccc3)N4CCNCC4; c1cc(cc(c1)N2CCNCC2)c3 cccc(n3)Nc4cc(ccn4)C(F)(F)F |
N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine |
903 | 0SC CHEMBL2152768 ZINC000072316390 |
1 | C28 H33 F N6 O2 | InChI=1S/C28H33FN6O2/c1-2 8(2,36)18-8-11-34(12-9-18 )17-19-3-5-23-25(31-19)27 (35-13-15-37-16-14-35)33- 26(32-23)24-20-7-10-30-22 (20)6-4-21(24)29/h3-7,10, 18,30,36H,8-9,11-17H2,1-2 H3; ONEJEIKQLAZPNN-UHFFFAOYSA-N |
CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5 cc[nH]c5ccc4F)N6CCOCC6)O; CC(C)(O)C1CCN( CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc 6[nH]ccc56; Fc6ccc1c(ccn1)c6c3nc(N2CCOCC 2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5 |
2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol |
904 | 0SD CHEMBL2152770 ZINC000095577691 |
1 | C27 H33 N7 O2 | InChI=1S/C27H33N7O2/c1-27 (2,35)18-8-10-33(11-9-18) 17-19-6-7-23-24(29-19)26( 34-12-14-36-15-13-34)31-2 5(30-23)20-4-3-5-22-21(20 )16-28-32-22/h3-7,16,18,3 5H,8-15,17H2,1-2H3,(H,28, 32); YEOXTSXBPMKEQR-UHFFFAOYSA-N |
CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cc cc5c4c[nH]n5)N6CCOCC6)O; CC(C)(O)C1CCN(C C1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[n H]cc56; n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C) CC2)c3N4CCOCC4)c6cccc5nncc56 |
2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol |
905 | 0SE CHEMBL2152771 ZINC000095574793 |
1 | C24 H32 N8 O2 | InChI=1S/C24H32N8O2/c1-24 (2,33)17-5-7-31(8-6-17)15 -18-3-4-19-20(28-18)22(32 -9-11-34-12-10-32)30-21(2 9-19)16-13-26-23(25)27-14 -16/h3-4,13-14,17,33H,5-1 2,15H2,1-2H3,(H2,25,26,27 ); SQGDUMWGWUGDIS-UHFFFAOYSA-N |
CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cn c(nc4)N)N5CCOCC5)O; CC(C)(O)C1CCN(CC1)Cc 2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5; n3 c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CC OCC4)c5cnc(nc5)N |
2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol |
906 | 0SF ZINC000098207860 |
1 | C24 H21 Cl F7 N3 O3 | InChI=1S/C24H21ClF7N3O3/c 1-2-15-11-16(6-7-18(15)25 )37-20-8-9-33-22(34-20)35 (13-19(36)23(28,29)30)12- 14-4-3-5-17(10-14)38-24(3 1,32)21(26)27/h3-11,19,21 ,36H,2,12-13H2,1H3/t19-/m 1/s1; BTIIJGFMCVLCET-LJQANCHMSA-N |
CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cccc(c3)OC (C(F)F)(F)F)CC(C(F)(F)F)O; FC(F)C(F)(F)O c1cccc(c1)CN(c3nc(Oc2cc(c(Cl)cc2)CC)ccn3 )CC(O)C(F)(F)F; CCc1cc(Oc2ccnc(n2)N(C[C@ @H](O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3) ccc1Cl; CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cc cc(c3)OC(C(F)F)(F)F)C[C@H](C(F)(F)F)O; C Cc1cc(Oc2ccnc(n2)N(C[CH](O)C(F)(F)F)Cc3c ccc(OC(F)(F)C(F)F)c3)ccc1Cl |
(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol |
907 | 0SG ZINC000098207862 |
9 | C36 H69 N O14 S2 | InChI=1S/C36H69NO14S2/c1- 3-5-7-9-11-13-14-15-16-18 -19-21-23-25-30(38)29(37- 32(39)26-24-22-20-17-12-1 0-8-6-4-2)27-48-36-34(41) 35(51-53(45,46)47)33(40)3 1(50-36)28-49-52(42,43)44 /h23,25,29-31,33-36,38,40 -41H,3-22,24,26-28H2,1-2H 3,(H,37,39)(H,42,43,44)(H ,45,46,47)/b25-23+/t29-,3 0+,31+,33-,34+,35-,36+/m0 /s1; JBJSVLZKWGLXMO-AZNTWQPMSA-N |
CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH] (CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)= O)[CH]1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCC C\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[ S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O) [C@H]1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCCC C=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H ]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O) NC(=O)CCCCCCCCCCC)O; CCCCCCCCCCCCCC=CC(C (COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O )O)O)NC(=O)CCCCCCCCCCC)O; O=S(=O)(O)OCC1 OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCC CCCCCCC)C(O)C(OS(=O)(=O)O)C1O |
N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide |
908 | 0SH ZINC000096086625 |
1 | C40 H79 N O9 | InChI=1S/C40H79NO9/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-35(44)41-32(31- 49-40-39(48)38(47)37(46)3 4(30-42)50-40)36(45)33(43 )28-26-24-22-20-18-16-14- 12-10-8-6-4-2/h32-34,36-4 0,42-43,45-48H,3-31H2,1-2 H3,(H,41,44)/t32-,33+,34+ ,36-,37-,38-,39+,40-/m0/s 1; HRAAKPGXJOTHIU-WVLAUNTOSA-N |
CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](C O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCC CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C@@H] (CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H] 1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCC CCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O) O)C(C(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCC CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H ]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCC CCCCCCCC)O)O; O=C(NC(COC1OC(C(O)C(O)C1O) CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC C |
N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide |
909 | 0SI CHEMBL5076823 |
1 | C18 H13 N O2 S | InChI=1S/C18H13NO2S/c20-1 7-14-7-6-13(21-11-12-4-2- 1-3-5-12)10-16(14)15-8-9- 22-18(15)19-17/h1-10H,11H 2,(H,19,20); DQIYFADDZCXPMK-UHFFFAOYSA-N |
O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13; c1ccc (cc1)COc2ccc3c(c2)-c4ccsc4NC3=O |
8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one |
910 | 0SJ | 3 | C18 H17 Cl N2 O2 | InChI=1S/C18H17ClN2O2/c19 -15-6-4-13(5-7-15)18(23)2 0-9-12-8-14(11-20)16-2-1- 3-17(22)21(16)10-12/h1-7, 12,14H,8-11H2/t12-,14+/m0 /s1; AXGNYHMYSWJJSC-GXTWGEPZSA-N |
c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC= CC(=O)N4C3)Cl; c1cc(ccc1C(=O)N2CC3CC(C2) C4=CC=CC(=O)N4C3)Cl; Clc1ccc(cc1)C(=O)N2 C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3; Clc1 ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4 ; Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=C C=CC(=O)N4C3 |
(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one |
911 | 0SK ZINC000095920593 |
3 | C17 H18 F3 N3 O4 S | InChI=1S/C17H18F3N3O4S/c1 -9-8-26-16(27-9)2-4-23(5- 3-16)15-21-14(24)11-6-10( 17(18,19)20)7-12(22-25)13 (11)28-15/h6-7,9,22,25H,2 -5,8H2,1H3/t9-/m0/s1; WTTODOLGMIMGNK-VIFPVBQESA-N |
C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO) c4S3)C(F)(F)F)O1; C[C@H]1COC2(O1)CCN(CC2 )C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F; FC(F )(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3) C)CC4)NO; C[CH]1COC2(CCN(CC2)C3=NC(=O)c4 cc(cc(NO)c4S3)C(F)(F)F)O1; CC1COC2(O1)CC N(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F |
8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one |
912 | 0SL CHEMBL2172078 ZINC000003886873 |
1 | C16 H17 N O4 S | InChI=1S/C16H17NO4S/c18-1 6(19)14-6-3-9-17(11-14)22 (20,21)15-8-7-12-4-1-2-5- 13(12)10-15/h1-2,4-5,7-8, 10,14H,3,6,9,11H2,(H,18,1 9)/t14-/m1/s1; KTQWWYGLWQVHDM-CQSZACIVSA-N |
OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2ccc3cccc c3c2; OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2 ccc3ccccc3c2; c1ccc2cc(ccc2c1)S(=O)(=O)N 3CCCC(C3)C(=O)O; c1ccc2cc(ccc2c1)S(=O)(= O)N3CCC[C@H](C3)C(=O)O; O=S(=O)(c2cc1ccc cc1cc2)N3CCCC(C(=O)O)C3 |
(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid |
913 | 0SM ZINC000098207863 |
7 | C27 H58 N2 O6 P | InChI=1S/C27H57N2O6P/c1-6 -7-8-9-10-11-12-13-14-15- 16-17-18-19-20-21-27(31)2 8-26(25(2)30)24-35-36(32, 33)34-23-22-29(3,4)5/h25- 26,30H,6-24H2,1-5H3,(H-,2 8,31,32,33)/p+1/t25-,26-/ m0/s1; HJYAGZCWSLDECN-UIOOFZCWSA-O |
CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O) OCC[N+](C)(C)C)[CH](C)O; CCCCCCCCCCCCCCC CCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C) C)[C@H](C)O; CCCCCCCCCCCCCCCCCC(=O)NC(CO P(=O)(O)OCC[N+](C)(C)C)C(C)O; O=P(OCC(NC (=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)( C)C)O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP (=O)(O)OCC[N+](C)(C)C)[C@H](C)O |
TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM; N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE |
914 | 0SN | 0 | C25 H27 N3 O6 S | InChI=1S/C25H27N3O6S/c1-1 5-27-20-10-9-18(14-21(20) 35-15)28-23(30)11-12-26-2 2(29)4-2-3-16-5-7-17(8-6- 16)13-19(24(31)32)25(33)3 4/h5-10,14,19H,2-4,11-13H 2,1H3,(H,26,29)(H,28,30)( H,31,32)(H,33,34); SGFJAJFBGVAOFW-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(c c3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc1c cc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C ; Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O )=O)C(O)=O)cc3)ccc2n1 |
{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID |
915 | 0SO CHEMBL4649097 ZINC000095921132 |
1 | C23 H35 N5 O3 | InChI=1S/C23H35N5O3/c1-16 -9-11-17(12-10-16)28-19(1 5-18(27-28)22(2,3)4)26-20 (29)24-13-8-14-25-21(30)3 1-23(5,6)7/h9-12,15H,8,13 -14H2,1-7H3,(H,25,30)(H2, 24,26,29); NTCPUSCJDOSUEX-UHFFFAOYSA-N |
O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(c c1)C)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C) (C)C)NC(=O)NCCCNC(=O)OC(C)(C)C; Cc1ccc(c c1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C )(C)C |
tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate |
916 | 0SP | 0 | C16 H26 N5 O6 P S2 | InChI=1/C16H26N5O6PS2/c1- 2-5-29-30-6-3-4-17-15-14- 16(19-9-18-15)21(10-20-14 )13-7-11(22)12(27-13)8-26 -28(23,24)25/h9-13,22H,2- 8H2,1H3,(H,17,18,19)(H2,2 3,24,25)/t11-,12+,13+/m0/ s1/f/h17,23-24H; NGHHQXIMUJEXSI-ZHKZWPBFDM |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC )CC3O; CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH ](O)[CH](CO[P](O)(O)=O)O3; CCCSSCCCNc1c2 c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O; CC CSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C @H](O3)COP(=O)(O)O)O; CCCSSCCCNc1ncnc2n( cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)= O)O3 |
2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
917 | 0SQ CHEMBL5279965 ZINC000095921128 |
2 | C15 H20 N4 O | InChI=1S/C15H20N4O/c1-10- 5-7-11(8-6-10)19-13(17-14 (16)20)9-12(18-19)15(2,3) 4/h5-9H,1-4H3,(H3,16,17,2 0); PXDGOKVFTJDAPC-UHFFFAOYSA-N |
O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C; Cc1 ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N; Cc1c cc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea |
918 | 0SR ZINC000095921131 |
1 | C22 H33 N5 O2 | InChI=1S/C22H33N5O2/c1-17 -6-8-18(9-7-17)27-20(16-1 9(25-27)22(2,3)4)24-21(28 )23-10-5-11-26-12-14-29-1 5-13-26/h6-9,16H,5,10-15H 2,1-4H3,(H2,23,24,28); LCMQASKUJYHHDV-UHFFFAOYSA-N |
O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3 CCOCC3; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC (=O)NCCCN3CCOCC3; Cc1ccc(cc1)n2nc(cc2NC( =O)NCCCN3CCOCC3)C(C)(C)C |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea |
919 | 0SS CHEMBL3401551 ZINC000098207864 |
1 | C36 H49 N9 O2 | InChI=1S/C36H49N9O2/c1-25 -9-13-27(14-10-25)44-31(2 3-29(40-44)35(3,4)5)38-33 (46)37-17-18-42-19-21-43( 22-20-42)34(47)39-32-24-3 0(36(6,7)8)41-45(32)28-15 -11-26(2)12-16-28/h9-16,2 3-24H,17-22H2,1-8H3,(H,39 ,47)(H2,37,38,46); DWTWTHMDBSOYDZ-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C( =O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C) C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N CCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C( C)(C)C; O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C) C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C )(C)C)CC5 |
N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide |
920 | 0ST CHEMBL3401550 ZINC000095921133 |
1 | C21 H31 N5 O2 | InChI=1S/C21H31N5O2/c1-16 -5-7-17(8-6-16)26-19(15-1 8(24-26)21(2,3)4)23-20(27 )22-9-10-25-11-13-28-14-1 2-25/h5-8,15H,9-14H2,1-4H 3,(H2,22,23,27); WTTXDKWUUKCBRY-UHFFFAOYSA-N |
O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C )(C)C; Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCO CC3)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)( C)C)NC(=O)NCCN3CCOCC3 |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea |
921 | 0SU ZINC000095921134 |
1 | C17 H24 N4 O2 | InChI=1S/C17H24N4O2/c1-12 -5-7-13(8-6-12)21-15(19-1 6(23)18-9-10-22)11-14(20- 21)17(2,3)4/h5-8,11,22H,9 -10H2,1-4H3,(H2,18,19,23); QTPQATQIABNKIE-UHFFFAOYSA-N |
O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C; Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea |
922 | 0SV ZINC000095921130 |
1 | C20 H30 N4 O2 | InChI=1S/C20H30N4O2/c1-15 -8-10-16(11-9-15)24-18(14 -17(23-24)20(2,3)4)22-19( 26)21-12-6-5-7-13-25/h8-1 1,14,25H,5-7,12-13H2,1-4H 3,(H2,21,22,26); KYUWRMMQYZFHGQ-UHFFFAOYSA-N |
O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C) C; Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C) (C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(= O)NCCCCCO |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea |
923 | 0SW CHEMBL117804 ZINC000000071700 |
1 | C16 H15 N3 | InChI=1S/C16H15N3/c1-2-6- 13(7-3-1)10-11-17-16-14-8 -4-5-9-15(14)18-12-19-16/ h1-9,12H,10-11H2,(H,17,18 ,19); YKOSADJQCBRMRR-UHFFFAOYSA-N |
n2c1c(cccc1)c(nc2)NCCc3ccccc3; C(Cc1cccc c1)Nc2ncnc3ccccc23; c1ccc(cc1)CCNc2c3ccc cc3ncn2 |
N-(2-phenylethyl)quinazolin-4-amine |
924 | 0SX CHEMBL2030402 DB12357 ZINC000084668615 |
2 | C14 H12 Cl N3 O2 | InChI=1S/C14H12ClN3O2/c15 -7-3-4-10-8(6-7)11-12(20- 10)14(19)18-13(17-11)9-2- 1-5-16-9/h3-4,6,9,16H,1-2 ,5H2,(H,17,18,19)/t9-/m0/ s1; JJWLXRKVUJDJKG-VIFPVBQESA-N |
Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4; c1c c2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN 4; Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN 4; Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CC CN4; c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4C CCN4 |
8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
925 | 0SY CHEMBL225519 DB17043 ZINC000016052718 |
2 | C12 H11 N3 O | InChI=1S/C12H11N3O/c16-12 -9-7-11(8-1-4-13-5-2-8)15 -10(9)3-6-14-12/h1-2,4-5, 7,15H,3,6H2,(H,14,16); DKXHSOUZPMHNIZ-UHFFFAOYSA-N |
O=C2c1cc(nc1CCN2)c3ccncc3; O=C1NCCc2[nH] c(cc12)c3ccncc3; c1cnccc1c2cc3c([nH]2)CC NC3=O |
2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
926 | 0SZ CHEMBL1566492 ZINC000000106367 |
2 | C16 H15 N O4 S | InChI=1S/C16H15NO4S/c18-1 6(19)13-6-3-7-15(10-13)22 (20,21)17-9-8-12-4-1-2-5- 14(12)11-17/h1-7,10H,8-9, 11H2,(H,18,19); ZGVIUMKHTXKKOX-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C 2; c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3) C(=O)O; O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c( cccc2)CC3 |
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid |
927 | 0T0 CHEMBL2172072 |
1 | C17 H18 N2 O3 S | InChI=1S/C17H18N2O3S/c1-1 8-17(20)14-7-4-8-16(11-14 )23(21,22)19-10-9-13-5-2- 3-6-15(13)12-19/h2-8,11H, 9-10,12H2,1H3,(H,18,20); PBBCJGRZQLBCCD-UHFFFAOYSA-N |
CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2 ; CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3cccc c3C2; O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(c ccc2)CC3 |
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide |
928 | 0T1 ZINC000098207865 |
6 | C22 H38 N7 O16 P3 | InChI=1S/C22H38N7O16P3/c1 -4-6-24-13(30)5-7-25-20(3 3)17(32)22(2,3)9-42-48(39 ,40)45-47(37,38)41-8-12-1 6(44-46(34,35)36)15(31)21 (43-12)29-11-28-14-18(23) 26-10-27-19(14)29/h10-12, 15-17,21,31-32H,4-9H2,1-3 H3,(H,24,30)(H,25,33)(H,3 7,38)(H,39,40)(H2,23,26,2 7)(H2,34,35,36)/t12-,15-, 16-,17+,21-/m1/s1; JJSFSVFKDOGQNC-GORZOVPNSA-N |
O=C(NCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP (=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP( =O)(O)O; CCCNC(=O)CCNC(=O)[C@@H](C(C)(C) COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]( [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O) (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1 O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCNC(=O) CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]( O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23; CCCNC(=O)CCNC (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C( C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate; DETHIACOENZYME A |
929 | 0T2 CHEMBL2204532 ZINC000059083698 |
2 | C28 H24 Cl F N6 O3 S | InChI=1S/C28H24ClFN6O3S/c 1-28(2,14-31)39-21-6-4-5- 17(23(21)29)25(38)32-20-1 3-16(9-10-18(20)30)36(3)2 2-12-11-19-26(34-22)40-27 (33-19)35-24(37)15-7-8-15 /h4-6,9-13,15H,7-8H2,1-3H 3,(H,32,38)(H,33,35,37); BSBQPLUISHJULY-UHFFFAOYSA-N |
N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c 3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C; CN(c1c cc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1) c3ccc4nc(NC(=O)C5CC5)sc4n3; CC(C)(C#N)Oc 1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c( n3)sc(n4)NC(=O)C5CC5 |
2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide |
930 | 0T3 CHEMBL287677 ZINC000001851916 |
15 | C14 H13 N3 | InChI=1S/C14H13N3/c15-8-1 1-4-6-12(7-5-11)14-3-1-2- 13-9-16-10-17(13)14/h4-7, 9-10,14H,1-3H2/t14-/m1/s1; CLPFFLWZZBQMAO-CQSZACIVSA-N |
c1cc(ccc1C#N)C2CCCc3n2cnc3; N#Cc1ccc(cc1 )C3n2cncc2CCC3; N#Cc1ccc(cc1)[C@H]2CCCc3 cncn23; c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3; N#Cc1ccc(cc1)[CH]2CCCc3cncn23 |
4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile; fadrozole |
931 | 0T4 ZINC000079965594 |
3 | C16 H15 F3 N2 O2 | InChI=1S/C16H15F3N2O2/c1- 10(11-5-3-2-4-6-11)20-15( 22)12-7-13(16(17,18)19)9- 14(8-12)21-23/h2-10,21,23 H,1H3,(H,20,22)/t10-/m1/s 1; NCRAJPMYWKMEMC-SNVBAGLBSA-N |
C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2c cccc2; C[CH](NC(=O)c1cc(NO)cc(c1)C(F)(F) F)c2ccccc2; CC(c1ccccc1)NC(=O)c2cc(cc(c2 )NO)C(F)(F)F; FC(F)(F)c1cc(cc(NO)c1)C(=O )NC(c2ccccc2)C |
3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide |
932 | 0T5 CHEMBL3262461 |
1 | C16 H13 F3 N2 O3 | InChI=1S/C16H13F3N2O3/c1- 10(11-5-3-2-4-6-11)20-15( 22)12-7-13(16(17,18)19)9- 14(8-12)21(23)24/h2-10H,1 H3,(H,20,22)/t10-/m1/s1; QAAMVEKRZCRHQM-SNVBAGLBSA-N |
C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([ O-])=O)c2ccccc2; CC(c1ccccc1)NC(=O)c2cc( cc(c2)[N+](=O)[O-])C(F)(F)F; O=[N+]([O-] )c1cc(cc(c1)C(F)(F)F)C(=O)NC(c2ccccc2)C; C[CH](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O -])=O)c2ccccc2 |
3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide |
933 | 0T6 CHEMBL2069321 ZINC000068206864 |
2 | C18 H15 Cl N4 O2 | InChI=1S/C18H15ClN4O2/c1- 10-17-22-21-16-14(8-11(24 -2)9-15(16)25-3)23(17)18( 20-10)12-6-4-5-7-13(12)19 /h4-9H,1-3H3; ZXGQTWGCVTUQHJ-UHFFFAOYSA-N |
Clc4ccccc4c3nc(c2nnc1c(OC)cc(OC)cc1n23)C ; Cc1c2nnc3c(n2c(n1)c4ccccc4Cl)cc(cc3OC) OC; COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4cccc c4Cl |
1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine |
934 | 0T7 ZINC000095921213 |
2 | C25 H24 N4 O | InChI=1S/C25H24N4O/c1-4-7 -24-27-17(3)25-16(2)26-22 -14-20(12-13-23(22)29(24) 25)30-15-19-11-10-18-8-5- 6-9-21(18)28-19/h5-6,8-14 H,4,7,15H2,1-3H3; GTARNYHXAGVZST-UHFFFAOYSA-N |
n4c3c(ccc(OCc1nc2c(cc1)cccc2)c3)n5c(c4C) c(nc5CCC)C; CCCc1nc(c2n1c3ccc(cc3nc2C)OC c4ccc5ccccc5n4)C; CCCc1nc(C)c2n1c3ccc(OC c4ccc5ccccc5n4)cc3nc2C |
3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline |
935 | 0T8 CHEMBL2312308 ZINC000095596085 |
1 | C24 H33 N7 O2 | InChI=1S/C24H33N7O2/c32-2 1-7-3-15-31(21)16-4-11-26 -23(33)20-17-28-24(27-14- 10-18-8-12-25-13-9-18)30- 22(20)29-19-5-1-2-6-19/h8 -9,12-13,17,19H,1-7,10-11 ,14-16H2,(H,26,33)(H2,27, 28,29,30); GAAYKHMHVHFOKV-UHFFFAOYSA-N |
O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCCc3cc ncc3)CCC4; c1cnccc1CCNc2ncc(c(n2)NC3CCCC 3)C(=O)NCCCN4CCCC4=O; O=C1CCCN1CCCNC(=O) c2cnc(NCCc3ccncc3)nc2NC4CCCC4 |
4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide |
936 | 0T9 ZINC000095921030 |
2 | C28 H44 O3 | InChI=1S/C28H44O3/c1-6-17 (2)7-10-24(30)18(3)26-25( 31)16-23-21-9-8-19-15-20( 29)11-13-27(19,4)22(21)12 -14-28(23,26)5/h8,17-18,2 0-23,26,29H,6-7,9-16H2,1- 5H3/t17-,18+,20-,21+,22-, 23-,26-,27-,28-/m0/s1; MDKJBHAILRWWEV-QIIHXXPTSA-N |
CC[CH](C)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[ CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[ C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C C[C@@H](C4)O)C)C; CC[C@H](C)CCC(=O)[C@@H ](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H ](O)CC[C@]4(C)[C@H]3CC[C@]12C; O=C(CCC(C )CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O )C4)C)C; CCC(C)CCC(=O)C(C)C1C(=O)CC2C1(C CC3C2CC=C4C3(CCC(C4)O)C)C |
(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one |
937 | 0TA CHEMBL2057726 ZINC000084687562 |
1 | C16 H18 N6 O | InChI=1S/C16H18N6O/c1-9-1 2-6-13(10-7-18-19-8-10)15 (23)22(11-4-2-3-5-11)14(1 2)21-16(17)20-9/h6-8,11H, 2-5H2,1H3,(H,18,19)(H2,17 ,20,21); VMGMCPMGGFUNMP-UHFFFAOYSA-N |
Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C 4CCCC4; Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc1 2)c4c[nH]nc4; O=C2N(c1nc(nc(c1C=C2c3cnnc 3)C)N)C4CCCC4 |
2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one |
938 | 0TB CHEMBL2057736 ZINC000084671891 |
1 | C18 H19 F N6 O2 | InChI=1S/C18H19FN6O2/c1-1 0-12-8-13(11-7-14(19)16(2 7-2)21-9-11)17(26)25(24-5 -3-4-6-24)15(12)23-18(20) 22-10/h7-9H,3-6H2,1-2H3,( H2,20,22,23); YJFBSFMYXTWDGD-UHFFFAOYSA-N |
Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)c nc4OC; Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc( c(nc3)OC)F)N4CCCC4; COc1ncc(cc1F)C2=Cc3c (C)nc(N)nc3N(N4CCCC4)C2=O |
2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one |
939 | 0TD | 0 | C5 H9 N O4 S | InChI=1S/C5H9NO4S/c1-11-3 (5(9)10)2(6)4(7)8/h2-3H,6 H2,1H3,(H,7,8)(H,9,10)/t2 -,3-/m0/s1; AOSGDBLMPHPJQU-HRFVKAFMSA-N |
CS[C@@H]([C@@H](C(=O)O)N)C(=O)O; CS[CH]( [CH](N)C(O)=O)C(O)=O; CS[C@@H]([C@H](N)C (O)=O)C(O)=O; CSC(C(C(=O)O)N)C(=O)O; O=C (O)C(N)C(SC)C(=O)O |
(3S)-3-(methylsulfanyl)-L-aspartic acid |
940 | 0TE | 2 | C13 H11 Cl Cu N4 S2 | InChI=1S/C13H12N4S2.ClH.C u/c1-19-13(18)17-16-12(10 -6-2-4-8-14-10)11-7-3-5-9 -15-11;;/h2-9H,1H3,(H-,14 ,15,17,18);1H;/q-2;;+4/p- 2; YLWQIHKUHNHPEC-UHFFFAOYSA-L |
Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)S C; CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4c cccn4; CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl) c4ccccn4; CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl) S1)c4ccccn4 |
chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper |
941 | 0TF ZINC000095920521 |
4 | C11 H24 N4 O3 | InChI=1S/C11H24N4O3/c12-6 -3-5-8(13)10(16)15-7-2-1- 4-9(14)11(17)18/h8-9H,1-7 ,12-14H2,(H,15,16)(H,17,1 8)/t8-,9+/m1/s1; AOOVWOOUTNDWMA-BDAKNGLRSA-N |
O=C(O)C(N)CCCCNC(=O)C(N)CCCN; C(CCNC(=O) [C@@H](CCCN)N)C[C@@H](C(=O)O)N; NCCC[C@@ H](N)C(=O)NCCCC[C@H](N)C(O)=O; NCCC[CH]( N)C(=O)NCCCC[CH](N)C(O)=O; C(CCNC(=O)C(C CCN)N)CC(C(=O)O)N |
N~6~-D-ornithyl-L-lysine |
942 | 0TH | 0 | C7 H15 N O5 S | InChI=1S/C7H15NO5S/c1-3-4 -14(12,13)8-6(5(2)9)7(10) 11/h5-6,8-9H,3-4H2,1-2H3, (H,10,11)/t5-,6+/m0/s1; ZTJRRQPXOMIKLP-NTSWFWBYSA-N |
CCCS(=O)(=O)NC(C(C)O)C(=O)O; CCC[S](=O)( =O)N[C@H]([C@H](C)O)C(O)=O; O=S(=O)(NC(C (=O)O)C(O)C)CCC; CCC[S](=O)(=O)N[CH]([CH ](C)O)C(O)=O; CCCS(=O)(=O)N[C@H]([C@H](C )O)C(=O)O |
N-(propylsulfonyl)-D-threonine |
943 | 0TI ZINC000100380560 |
4 | C8 H6 F N O2 | InChI=1S/C8H6FNO2/c9-4-1- 2-6-5(3-4)7(11)8(12)10-6/ h1-3,7,11H,(H,10,12)/t7-/ m1/s1; XYDTZHMQTYEJQN-SSDOTTSWSA-N |
c1cc2c(cc1F)C(C(=O)N2)O; O[C@H]1C(=O)Nc2 ccc(F)cc12; c1cc2c(cc1F)[C@H](C(=O)N2)O; O[CH]1C(=O)Nc2ccc(F)cc12; c2cc1NC(=O)C( O)c1cc2F |
(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one |
944 | 0TJ ZINC000098207866 |
0 | C15 H15 Br4 N3 O3 | InChI=1S/C15H15Br4N3O3/c1 6-10-11(17)13(19)15-14(12 (10)18)21-7-22(15)6-8(23) 20-5-3-1-2-4-9(24)25/h7H, 1-6H2,(H,20,23)(H,24,25); WSKNAZVGFRRIPT-UHFFFAOYSA-N |
c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)B r)Br)Br; O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c( Br)c(Br)c2nc1; OC(=O)CCCCCNC(=O)Cn1cnc2c (Br)c(Br)c(Br)c(Br)c12 |
N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide |
945 | 0TK ZINC000098207867 |
1 | C5 H13 N2 O5 P | InChI=1S/C5H13N2O5P/c6-3- 1-2-4(7)5(8)12-13(9,10)11 /h4H,1-3,6-7H2,(H2,9,10,1 1)/t4-/m1/s1; MNDHJWIHMSHXOW-SCSAIBSYSA-N |
NCCC[C@@H](N)C(=O)O[P](O)(O)=O; C(CC(C(= O)OP(=O)(O)O)N)CN; NCCC[CH](N)C(=O)O[P]( O)(O)=O; C(C[C@H](C(=O)OP(=O)(O)O)N)CN; O=P(OC(=O)C(N)CCCN)(O)O |
(2R)-2,5-diaminopentanoyl dihydrogen phosphate; phosphorylated D-ornithine |
946 | 0TL | 2 | C11 H16 N5 O8 P | InChI=1S/C11H16N5O8P/c12- 9-6-10(14-3-13-9)16(4-15- 6)11(2-17)8(19)7(18)5(24- 11)1-23-25(20,21)22/h3-5, 7-8,17-19H,1-2H2,(H2,12,1 3,14)(H2,20,21,22)/t5-,7- ,8-,11-/m1/s1; PUGLBCLMBSWMMC-IOSLPCCCSA-N |
c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O) O)O)O)CO)N; c1nc(c2c(n1)n(cn2)[C@]3([C@@ H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N; Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)( O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@] 3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H] 3O |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
947 | 0TM CHEMBL2158562 ZINC000059111662 |
1 | C19 H18 Cl N5 O3 S | InChI=1S/C19H18ClN5O3S/c1 -25(2)15(26)9-29-19-23-17 (16-10(7-21)8-22-18(16)24 -19)11-5-13(27-3)14(28-4) 6-12(11)20/h5-6,8H,9H2,1- 4H3,(H,22,23,24); JLZNENFSPWZCAG-UHFFFAOYSA-N |
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[ nH]cc(C#N)c23; CN(C)C(=O)CSc1nc(c2c(c[nH ]c2n1)C#N)c3cc(c(cc3Cl)OC)OC; Clc3cc(OC) c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C |
2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide |
948 | 0TN | 0 | C42 H26 N8 Ru | InChI=1S/C18H10N4.2C12H8N 2.Ru/c1-2-8-14-13(7-1)21- 17-11-5-3-9-19-15(11)16-1 2(18(17)22-14)6-4-10-20-1 6;2*1-3-9-5-6-10-4-2-8-14 -12(10)11(9)13-7-1;/h1-10 H;2*1-8H;; OYSRBLHMGIHFCB-UHFFFAOYSA-N |
c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru] 78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC =[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81; n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14 (n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12c ccc%11ccc%13c(c%11%12)n%14ccc%13; [Ru]|1 |2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8cc c9cccn|2c9c78)|n%10cccc%11c%10c%12n|3ccc c%12c%13nc%14ccccc%14nc%11%13 |
Delta-Ru(phen)2(dppz) complex |
949 | 0TO CHEMBL7917 ZINC000000116937 |
4 | C16 H14 Cl N3 O2 | InChI=1S/C16H14ClN3O2/c1- 21-14-7-12-13(8-15(14)22- 2)18-9-19-16(12)20-11-5-3 -4-10(17)6-11/h3-9H,1-2H3 ,(H,18,19,20); GFNNBHLJANVSQV-UHFFFAOYSA-N |
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl; COc1c c2ncnc(Nc3cccc(Cl)c3)c2cc1OC; Clc1cccc(c 1)Nc3ncnc2c3cc(OC)c(OC)c2 |
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine |
950 | 0TP CHEMBL1938643 ZINC000073224652 |
2 | C19 H20 N4 O2 S | InChI=1S/C19H20N4O2S/c1-2 1-19(24)15-11-22-18(20)14 -10-16(26-17(14)15)12-2-4 -13(5-3-12)23-6-8-25-9-7- 23/h2-5,10-11H,6-9H2,1H3, (H2,20,22)(H,21,24); JNNQSTULXLHQBB-UHFFFAOYSA-N |
CNC(=O)c1cnc(c2c1sc(c2)c3ccc(cc3)N4CCOCC 4)N; O=C(c2c1sc(cc1c(nc2)N)c4ccc(N3CCOCC 3)cc4)NC; CNC(=O)c1cnc(N)c2cc(sc12)c3ccc (cc3)N4CCOCC4 |
4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide |
951 | 0TQ ZINC000084711356 |
1 | C32 H42 N4 O8 S | InChI=1S/C32H42N4O8S/c1-1 9(2)16-36(45(40,41)22-10- 11-25-24(15-22)29(20(3)33 -4)30(38)34-25)17-27(37)2 6(14-21-8-6-5-7-9-21)35-3 2(39)44-28-18-43-31-23(28 )12-13-42-31/h5-11,15,19, 23,26-28,31,33,37H,12-14, 16-18H2,1-4H3,(H,34,38)(H ,35,39)/b29-20-/t23-,26-, 27+,28-,31+/m0/s1; CJXWCYBPIXFWOP-PEXZKGFOSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC O3)O)S(=O)(=O)c4ccc5c(c4)C(=C(C)NC)C(=O) N5; CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)( =O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC (=O)O[C@H]4CO[C@H]5OCC[C@@H]45; CC(C)CN( C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)/C (=C(\C)/NC)/C(=O)N5; CNC(C)=C1C(=O)Nc2cc c(cc12)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH]( Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45; O=C2C(=C(\NC)C)/c1cc(ccc1N2)S(=O)(=O)N(C C(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5cccc c5 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
952 | 0TR CHEMBL121188 ZINC000000392003 |
14 | C7 H6 O2 | InChI=1S/C7H6O2/c8-6-4-2- 1-3-5-7(6)9/h1-5H,(H,8,9); MDYOLVRUBBJPFM-UHFFFAOYSA-N |
OC1=CC=CC=CC1=O; C1=CC=C(C(=O)C=C1)O | 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE; TROPOLONE |
953 | 0TS | 0 | C30 H52 O23 S3 | InChI=1S/C30H52O23S3/c31- 1-6-11(36)12(37)20(45)29( 50-6)55-24-9(4-34)48-27(1 8(43)15(24)40)53-23-8(3-3 3)51-30(21(46)14(23)39)56 -25-10(5-35)47-26(17(42)1 6(25)41)52-22-7(2-32)49-2 8(54)19(44)13(22)38/h6-46 ,54H,1-5H2/t6-,7-,8-,9-,1 0-,11-,12+,13-,14-,15-,16 -,17-,18-,19-,20-,21-,22- ,23-,24-,25-,26+,27+,28+, 29+,30+/m1/s1; HQMKYAZGNUQLJB-QOFZSDLLSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[ C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@ @H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S[C@@H ]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5 [C@H](O[C@H]([C@@H]([C@H]5O)O)S)CO)CO)CO )CO)O)O)O)O; OC[CH]1O[CH](S[CH]2[CH](O)[ CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O) [CH](O[CH]3CO)S[CH]4[CH](O)[CH](O)[CH](O [CH]4CO)O[CH]5[CH](O)[CH](O)[CH](S)O[CH] 5CO)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H ](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H] 2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@ H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C @@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S) O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O; C( C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C 3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)C O)CO)CO)CO)O)O)O)O; S(C2C(OC(OC1C(O)C(O) C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(S C3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO |
beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyrano syl-(1->4)-1-thio-beta-D-glucopyranose; hemithiocellodextrin |
954 | 0TT ZINC000095920557 |
3 | C20 H28 N4 O10 | InChI=1S/C20H28N4O10/c1-2 0(8-24(19(32)22-17(20)30) 15-3-11(28)13(7-26)34-15) 4-9-5-23(18(31)21-16(9)29 )14-2-10(27)12(6-25)33-14 /h5,10-15,25-28H,2-4,6-8H 2,1H3,(H,21,29,31)(H,22,3 0,32)/t10-,11-,12+,13+,14 +,15+,20+/m0/s1; WCJUEZCRTGBSQU-BZMYHREGSA-N |
CC1(CN(C(=O)NC1=O)C2CC(C(O2)CO)O)CC3=CN( C(=O)NC3=O)C4CC(C(O4)CO)O; C[C@]1(CN([C@ H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O)CC3= CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)NC3= O; O=C1N(C=C(C(=O)N1)CC2(C(=O)NC(=O)N(C2 )C3OC(C(O)C3)CO)C)C4OC(CO)C(O)C4; C[C@]1 (CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO )O)CC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H] (O4)CO)O; C[C]1(CN([CH]2C[CH](O)[CH](CO) O2)C(=O)NC1=O)CC3=CN([CH]4C[CH](O)[CH](C O)O4)C(=O)NC3=O |
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione |
955 | 0TU CHEMBL3929492 ZINC000012959363 |
1 | C9 H6 Cl N O | InChI=1S/C9H6ClNO/c10-7-2 -3-8-6(5-7)1-4-9(12)11-8/ h1-5H,(H,11,12); OJEBWFGRUPIVSD-UHFFFAOYSA-N |
Clc2ccc1c(C=CC(=O)N1)c2; c1cc2c(cc1Cl)C= CC(=O)N2; Clc1ccc2NC(=O)C=Cc2c1 |
6-chloroquinolin-2(1H)-one |
956 | 0TX CHEMBL250447 ZINC000019144231 |
8 | C18 H26 Cl N3 | InChI=1S/C18H26ClN3/c1-4- 22(5-2)12-6-7-14(3)21-17- 10-11-20-18-13-15(19)8-9- 16(17)18/h8-11,13-14H,4-7 ,12H2,1-3H3,(H,20,21)/t14 -/m0/s1; WHTVZRBIWZFKQO-AWEZNQCLSA-N |
CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl; C CN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12; CC N(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl; CCN(CC) CCC[CH](C)Nc1ccnc2cc(Cl)ccc12; Clc1cc2nc cc(c2cc1)NC(C)CCCN(CC)CC |
(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine |
957 | 0TZ CHEMBL2172637 ZINC000095553846 |
1 | C14 H13 N9 | InChI=1S/C14H13N9/c1-8-17 -12(21-14(15)18-8)11-13(1 9-9-5-6-16-22-9)20-10-4-2 -3-7-23(10)11/h2-7H,1H3,( H2,16,19,22)(H2,15,17,18, 21); OEQWYIZFUDGMEW-UHFFFAOYSA-N |
Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4; Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4 ; n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C |
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine |
958 | 0U ZINC000001532538 |
1 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6-,7-,8-/m0/s1; DJJCXFVJDGTHFX-PSQAKQOGSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2 C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C( O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[C@ @H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O) O; O[C@@H]1[C@H](O)[C@H](O[C@H]1CO[P](O) (O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OCC2OC(N 1C(=O)NC(=O)C=C1)C(O)C2O |
L-URIDINE-5'-MONOPHOSPHATE |
959 | 0U0 CHEMBL2172630 ZINC000095554109 |
1 | C18 H15 N11 | InChI=1S/C18H15N11/c1-11- 23-12(9-14(24-11)25-15-10 -19-7-8-20-15)17-18(26-13 -4-6-21-28-13)27-16-3-2-5 -22-29(16)17/h2-10H,1H3,( H2,21,26,28)(H,20,23,24,2 5); ABQRVDGZZXHLLT-UHFFFAOYSA-N |
Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc [nH]n5; Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3n ccc4)Nc5cc[nH]n5; n2c1cccnn1c(c2Nc3nncc3 )c5nc(nc(Nc4nccnc4)c5)C |
3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine |
960 | 0U1 | 0 | C10 H15 N2 O8 P Se | InChI=1S/C10H15N2O8PSe/c1 -22-8-7(14)5(4-19-21(16,1 7)18)20-9(8)12-3-2-6(13)1 1-10(12)15/h2-3,5,7-9,14H ,4H2,1H3,(H,11,13,15)(H2, 16,17,18)/t5-,7-,8-,9-/m0 /s1; PADIGPKUSVFCBC-ZITKLIBNSA-N |
C[Se][C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(= O)NC2=O)COP(=O)(O)O)O; C[Se]C1C(C(OC1N2C =CC(=O)NC2=O)COP(=O)(O)O)O; C[Se][C@H]1[ C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C= CC(=O)NC2=O; C[Se][CH]1[CH](O)[CH](CO[P] (O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; O=P(O)(O )OCC2OC(N1C(=O)NC(=O)C=C1)C([Se]C)C2O |
2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE |
961 | 0U3 ZINC000095921185 |
1 | C27 H39 N O5 | InChI=1S/C27H39NO5/c1-8-2 7(9-2,21-11-13-23(19(4)15 -21)33-17-25(30)28-31)20- 10-12-22(18(3)14-20)32-16 -24(29)26(5,6)7/h10-15,24 ,29,31H,8-9,16-17H2,1-7H3 ,(H,28,30)/t24-/m1/s1; HLEDBIQBAUIWNJ-XMMPIXPASA-N |
CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c 2ccc(OCC(=O)NO)c(C)c2; CCC(CC)(c1ccc(c(c 1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)N O; CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C )O)c2ccc(c(c2)C)OCC(=O)NO; CCC(CC)(c1ccc (OC[C@@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O )NO)c(C)c2; O=C(NO)COc1ccc(cc1C)C(c2ccc( OCC(O)C(C)(C)C)c(c2)C)(CC)CC |
N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide |
962 | 0U4 CHEMBL510269 ZINC000049899465 |
1 | C42 H53 N5 O5 S | InChI=1S/C42H53N5O5S/c1-3 1(35-17-11-6-12-18-35)44- 41(49)36-26-37(28-38(27-3 6)46(2)53(3,51)52)42(50)4 5-39(25-33-13-7-4-8-14-33 )40(48)29-43-22-19-32-20- 23-47(24-21-32)30-34-15-9 -5-10-16-34/h4-18,26-28,3 1-32,39-40,43,48H,19-25,2 9-30H2,1-3H3,(H,44,49)(H, 45,50)/t31-,39+,40-/m1/s1; IMNAYTZSJCRZIO-RLRCJDGOSA-N |
C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccc cc2)[CH](O)CNCCC3CCN(CC3)Cc4ccccc4)N(C)[ S](C)(=O)=O)c5ccccc5; C[C@H](c1ccccc1)NC (=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@ H](Cc3ccccc3)[C@@H](CNCCC4CCN(CC4)Cc5ccc cc5)O; CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C) S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNCCC4CCN (CC4)Cc5ccccc5)O; C[C@@H](NC(=O)c1cc(cc( c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC3 CCN(CC3)Cc4ccccc4)N(C)[S](C)(=O)=O)c5ccc cc5; O=S(=O)(N(c2cc(C(=O)NC(c1ccccc1)C)c c(c2)C(=O)NC(Cc3ccccc3)C(O)CNCCC5CCN(Cc4 ccccc4)CC5)C)C |
N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
963 | 0U5 ZINC000098207869 |
1 | C31 H36 N6 O3 | InChI=1S/C31H36N6O3/c1-6- 9-25-24(30(32)36-31(33)35 -25)16-20-15-21(29(40-5)2 7(17-20)39-4)12-13-28(38) 37-26(14-19(2)3)23-11-8-7 -10-22(23)18-34-37/h7-8,1 0-15,17-18,26H,6,9,16H2,1 -5H3,(H4,32,33,35,36)/b13 -12+/t26-/m0/s1; FJDNNCPVIFOVAR-JYSHFMIGSA-N |
CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C= CC(=O)N3C(c4ccccc4C=N3)C=C(C)C; CCCc1nc( N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4 ccccc4[CH]3C=C(C)C)c2; CCCc1nc(N)nc(N)c1 Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[ C@@H]3C=C(C)C)c2; CCCc1c(c(nc(n1)N)N)Cc2 cc(c(c(c2)OC)OC)/C=C/C(=O)N3C(c4ccccc4C= N3)C=C(C)C; O=C(\C=C\c1cc(cc(OC)c1OC)Cc2 c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4\C=C(/C)C |
(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
964 | 0U6 ZINC000098207870 |
1 | C30 H34 N6 O3 | InChI=1S/C30H34N6O3/c1-6- 24-23(29(31)35-30(32)34-2 4)15-19-14-20(28(39-5)26( 16-19)38-4)11-12-27(37)36 -25(13-18(2)3)22-10-8-7-9 -21(22)17-33-36/h7-14,16- 17,25H,6,15H2,1-5H3,(H4,3 1,32,34,35)/b12-11+/t25-/ m0/s1; CWIYQEZJRSEBAE-CJZRDCOESA-N |
CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=C C(=O)N3C(c4ccccc4C=N3)C=C(C)C; CCc1c(c(n c(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3 [C@H](c4ccccc4C=N3)C=C(C)C; CCc1nc(N)nc( N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc 4[CH]3C=C(C)C)c2; O=C(\C=C\c1cc(cc(OC)c1 OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4\C=C (/C)C; CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\ C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2 |
(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
965 | 0U7 ZINC000098207871 |
2 | C14 H7 Cl2 F N2 O3 S | InChI=1S/C14H7Cl2FN2O3S/c 15-10-4-9(5-11(16)7-10)14 -19-18-13(22-14)8-2-1-3-1 2(6-8)23(17,20)21/h1-7H; XFQASTJKVRWJHI-UHFFFAOYSA-N |
F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)c c(Cl)c3; c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2) c3cc(cc(c3)Cl)Cl; FS(=O)(=O)c3cccc(c1nnc (o1)c2cc(Cl)cc(Cl)c2)c3 |
3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride |
966 | 0U8 ZINC000015043123 |
4 | C12 H20 O10 | InChI=1S/C12H20O10/c13-3- 11-10(18)8(16)6(22-11)2-2 0-12(4-14)9(17)7(15)5(21- 12)1-19-11/h5-10,13-18H,1 -4H2/t5-,6-,7-,8-,9+,10+, 11-,12-/m1/s1; WMUHBTATSZQNJG-TWOHWVPZSA-N |
C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO )O)O; C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC [C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)C O)O)O; OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@ @H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H] 3O; O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C 3O; OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH ](O)[CH]2O)[CH](O)[CH]3O |
(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol |
967 | 0U9 CHEMBL124881 ZINC000000897408 |
1 | C18 H14 F4 N2 O4 S | InChI=1S/C18H14F4N2O4S/c1 -17(26,10-29(27,28)14-6-3 -12(19)4-7-14)16(25)24-13 -5-2-11(9-23)15(8-13)18(2 0,21)22/h2-8,26H,10H2,1H3 ,(H,24,25)/t17-/m1/s1; LKJPYSCBVHEWIU-QGZVFWFLSA-N |
C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2cc c(c(c2)C(F)(F)F)C#N)O; C[C](O)(C[S](=O)( =O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F) (F)F; CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2 ccc(c(c2)C(F)(F)F)C#N)O; C[C@@](O)(C[S]( =O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2) C(F)(F)F; Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O )Nc2cc(c(C#N)cc2)C(F)(F)F)C |
S-bicalutamide; (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide |
968 | 0UA ZINC000098207872 |
2 | C14 H7 Cl2 F N2 O4 S | InChI=1S/C14H7Cl2FN2O4S/c 15-10-5-8(6-11(16)12(10)2 0)14-19-18-13(23-14)7-2-1 -3-9(4-7)24(17,21)22/h1-6 ,20H; QNTFSMWZVMUNMD-UHFFFAOYSA-N |
Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S]( F)(=O)=O; FS(=O)(=O)c3cccc(c1nnc(o1)c2cc (Cl)c(O)c(Cl)c2)c3; c1cc(cc(c1)S(=O)(=O) F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl |
3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride |
969 | 0UB | 0 | C18 H32 O16 | InChI=1S/C18H32O16/c19-1- 7-10(23)14(27)17(5-21,33- 7)31-3-9-12(25)15(28)18(6 -22,34-9)30-2-8-11(24)13( 26)16(29,4-20)32-8/h7-15, 19-29H,1-6H2/t7-,8-,9-,10 -,11-,12-,13+,14+,15+,16- ,17-,18-/m1/s1; ZFTFOHBYVDOAMH-XNOIKFDKSA-N |
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC [C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@ H](O)[C@@H]2O)[C@@H](O)[C@@H]1O; O3C(COC 1(OC(C(O)C1O)COC2(OC(CO)C(O)C2O)CO)CO)C( O)C(O)C3(O)CO; OC[CH]1O[C](CO)(OC[CH]2O[ C](CO)(OC[CH]3O[C](O)(CO)[CH](O)[CH]3O)[ CH](O)[CH]2O)[CH](O)[CH]1O; C(C1C(C(C(O1 )(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)O )O)O)O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C @](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2) (CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O) O)O)O)O)O)O)O |
beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranose; Levantriose |
970 | 0UC ZINC000098207873 |
2 | C14 H6 Br Cl2 F N2 O4 S | InChI=1S/C14H6BrCl2FN2O4S /c15-9-2-1-7(25(18,22)23) 5-8(9)14-20-19-13(24-14)6 -3-10(16)12(21)11(17)4-6/ h1-5,21H; KMBWJLSUKYOSGS-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c 3)Cl)O)Cl)Br; Oc1c(Cl)cc(cc1Cl)c2oc(nn2) c3cc(ccc3Br)[S](F)(=O)=O; FS(=O)(=O)c3cc c(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3 |
4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride |
971 | 0UD CHEMBL5082034 |
4 | C16 H26 N4 O | InChI=1S/C16H26N4O/c1-6-1 8-15(17)20-16(21)19-14-12 (10(2)3)8-7-9-13(14)11(4) 5/h7-11H,6H2,1-5H3,(H4,17 ,18,19,20,21); ABOWUZLWUNTBAJ-UHFFFAOYSA-N |
[H]/N=C(\NCC)/NC(=O)Nc1c(cccc1C(C)C)C(C) C; CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C; O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC |
N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea |
972 | 0UE | 7 | C25 H45 Fe N6 O8 | InChI=1S/C25H45N6O8.Fe/c1 -21(32)29(37)18-9-3-6-16- 27-22(33)12-14-25(36)31(3 9)20-10-4-7-17-28-23(34)1 1-13-24(35)30(38)19-8-2-5 -15-26;/h2-20,26H2,1H3,(H ,27,33)(H,28,34);/q-3;+3; SRMBQCVUAVULDJ-UHFFFAOYSA-N |
CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O 2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O 5; O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCC CCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C; CC1=O [Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCC NC(=O)CCC(=O4)N(O5)CCCCCN; CC1=O|[Fe]2|3 45|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O )NCCCCC[N]1O4)N(CCCCCN)O5 |
Ferrioxamine B |
973 | 0UF | 1 | C26 H33 N3 O6 S2 | InChI=1S/C26H33N3O6S2/c1- 3-5-16-28-24(30)20(25(31) 29(26(28)36)17-6-4-2)12-7 -10-15-23-27(18-11-19-37( 32,33)34)21-13-8-9-14-22( 21)35-23/h7-10,12-15H,3-6 ,11,16-19H2,1-2H3,(H,32,3 3,34); SKDUSRXOWAXOCO-UHFFFAOYSA-N |
CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS( =O)(=O)O)C(=O)N(C1=S)CCCC; CCCCN1C(=O)C( =CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O )N(CCCC)C1=S; O=S(=O)(O)CCCN1c3ccccc3O/C 1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCC C; CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2 CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S |
3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid |
974 | 0UH | 0 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-7-9(14-10(17)13-8)15(3- 12-7)6-1-4(16)5(22-6)2-21 -23(18,19)20/h3-6,16H,1-2 H2,(H2,18,19,20)(H3,11,13 ,14,17)/t4-,5+,6+/m0/s1; GEQDRKVFKBSPSW-KVQBGUIXSA-N |
C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O) (O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=NC3=C( NC(=O)N=C32)N)COP(=O)(O)O)O; P(OCC1OC(CC 1O)N2C=3C(N=C2)=C(NC(=O)N=3)N)(O)(=O)O; NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)O3)C2=NC(=O)N1; NC1=C2N=CN([CH]3C [CH](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1 |
2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate) |
975 | 0UI CHEMBL5077731 |
1 | C11 H7 N O2 S | InChI=1S/C11H7NO2S/c13-6- 1-2-7-9(5-6)8-3-4-15-11(8 )12-10(7)14/h1-5,13H,(H,1 2,14); UYVFDEFXTXVVAF-UHFFFAOYSA-N |
Oc1ccc2C(=O)Nc3sccc3c2c1; c1cc2c(cc1O)-c 3ccsc3NC2=O |
8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one |
976 | 0UJ CHEMBL2206059 ZINC000072315830 |
2 | C17 H21 N5 O2 S | InChI=1S/C17H21N5O2S/c1-2 5(23,24)20-9-15-21-13-8-1 9-17-12(4-5-18-17)16(13)2 2(15)14-7-10-2-3-11(14)6- 10/h4-5,8,10-11,14,20H,2- 3,6-7,9H2,1H3,(H,18,19)/t 10-,11+,14+/m0/s1; IQHKHGHDPGFXAV-MISXGVKJSA-N |
CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)c c[nH]3; O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC 4CCC5C4)C; C[S](=O)(=O)NCc1nc2cnc3[nH]cc c3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5; C[S](=O )(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5C C[CH]4C5; CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@ @H]4C[C@H]5CC[C@@H]4C5)cc[nH]3 |
N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide |
977 | 0UK ZINC000263621269 |
1 | C45 H62 N4 O14 | InChI=1S/C45H62N4O14/c1-2 1-36-24(10-13-30(52)53)41 (3,4)28(47-36)18-27-23(9- 12-29(50)51)43(6,19-34(60 )61)39(46-27)22(2)37-25(1 1-14-31(54)55)44(7,20-35( 62)63)45(8,49-37)40-26(17 -33(58)59)42(5,38(21)48-4 0)16-15-32(56)57/h18,21,2 3-26,36,40,47H,9-17,19-20 H2,1-8H3,(H,50,51)(H,52,5 3)(H,54,55)(H,56,57)(H,58 ,59)(H,60,61)(H,62,63)/b2 8-18-,39-22-/t21-,23-,24+ ,25-,26+,36-,40-,42-,43+, 44+,45+/m1/s1; YHLYHOGUCOLFRO-ZWMNGWNLSA-N |
C[C@@H]1[C@@H]2[C@@H](C(/C(=C/C3=N/C(=C( \C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)C CC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)( C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C )CC(=O)O)/N2)(C)C)CCC(=O)O; CC1C2C(C(C(= CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O) CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C 3CCC(=O)O)(C)CC(=O)O)N2)(C)C)CCC(=O)O; C [C@@H]1[C@H]2NC(=C\C3=NC(=C(C)/C4=N[C@@] (C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC (O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)\ [C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)/C(C)(C )[C@H]2CCC(O)=O; C[CH]1[CH]2NC(=CC3=NC(= C(C)C4=N[C](C)([CH]5N=C1[C](C)(CCC(O)=O) [CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)= O)[C](C)(CC(O)=O)[CH]3CCC(O)=O)C(C)(C)[C H]2CCC(O)=O |
|
978 | 0UL ZINC000095921352 |
2 | C11 H9 N5 | InChI=1S/C11H9N5/c12-11-1 4-10-6-13-9(7-16(10)15-11 )8-4-2-1-3-5-8/h1-7H,(H2, 12,15); NKIXJKQWFAULJD-UHFFFAOYSA-N |
Nc1nn2cc(ncc2n1)c3ccccc3; n1c(cn2nc(nc2c 1)N)c3ccccc3; c1ccc(cc1)c2cn3c(cn2)nc(n3 )N |
6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine |
979 | 0UM CHEMBL3414624 ZINC000095921230 |
1 | C18 H29 N7 O5 | InChI=1S/C18H29N7O5/c1-2- 5-21-9(3-4-10(19)18(28)29 )6-11-13(26)14(27)17(30-1 1)25-8-24-12-15(20)22-7-2 3-16(12)25/h7-11,13-14,17 ,21,26-27H,2-6,19H2,1H3,( H,28,29)(H2,20,22,23)/t9- ,10-,11+,13+,14+,17+/m0/s 1; ZDIZXAAADLAUDS-GTAFEMJLSA-N |
CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCC N[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]( [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CCCN C(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3 N)O)O; CCCN[CH](CC[CH](N)C(O)=O)C[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; O=C( O)C(N)CCC(NCCC)CC3OC(n2cnc1c(ncnc12)N)C( O)C3O |
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid |
980 | 0UN CHEMBL1229592 ZINC000052509385 |
3 | C25 H27 Cl N6 O3 | InChI=1S/C25H27ClN6O3/c1- 4-23(33)28-17-6-5-7-19(14 -17)35-24-20(26)16-27-25( 30-24)29-21-9-8-18(15-22( 21)34-3)32-12-10-31(2)11- 13-32/h4-9,14-16H,1,10-13 H2,2-3H3,(H,28,33)(H,27,2 9,30); ITTRLTNMFYIYPA-UHFFFAOYSA-N |
COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C )c3)n2)N4CCN(C)CC4; O=C(\C=C)Nc4cccc(Oc1 nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4; C N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4c ccc(c4)NC(=O)C=C)Cl |
N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
981 | 0UO ZINC000034409357 |
0 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c1-17 -10-4-2-3-9-11(10)7(6-14- 9)5-8(13)12(15)16/h2-4,6, 8,14H,5,13H2,1H3,(H,15,16 )/t8-/m0/s1; VYXPKRIKQJEAOO-QMMMGPOBSA-N |
COc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12; COc 1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N; COc1c ccc2c1c(c[nH]2)CC(C(=O)O)N; COc1cccc2[nH ]cc(C[CH](N)C(O)=O)c12; O=C(O)C(N)Cc2c1c (cccc1OC)nc2 |
4-methoxy-L-tryptophan |
982 | 0UP CHEMBL2177470 ZINC000068199981 |
1 | C24 H32 F N3 O4 S | InChI=1S/C24H32FN3O4S/c1- 17(2)32-23-12-19(8-9-22(2 3)29)15-27-11-10-24(14-18 (27)3)16-26(4)33(30,31)28 (24)21-7-5-6-20(25)13-21/ h5-9,12-13,17-18,29H,10-1 1,14-16H2,1-4H3/t18-,24+/ m0/s1; UICGCQDWRACUBV-MHECFPHRSA-N |
CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O )(=O)N3c4cccc(F)c4)ccc1O; Fc4cccc(N3C1(C CN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(= O)=O)c4; C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)O C(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C; CC( C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](= O)(=O)N3c4cccc(F)c4)ccc1O; CC1CC2(CCN1Cc 3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc( c4)F)C |
4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol |
983 | 0UQ CHEMBL2177473 ZINC000068153166 |
1 | C24 H32 F N3 O3 S | InChI=1S/C24H32FN3O3S/c1- 18(2)31-23-10-5-7-20(13-2 3)16-27-12-11-24(15-19(27 )3)17-26(4)32(29,30)28(24 )22-9-6-8-21(25)14-22/h5- 10,13-14,18-19H,11-12,15- 17H2,1-4H3/t19-,24+/m0/s1; CVPXZTQJPHYLAQ-YADARESESA-N |
CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S]( =O)(=O)N3c4cccc(F)c4)c1; CC(C)Oc1cccc(CN 2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4 cccc(F)c4)c1; C[C@H]1C[C@]2(CCN1Cc3cccc( c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C; C C1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O) N2c4cccc(c4)F)C; Fc4cccc(N3C1(CCN(C(C)C1 )Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4 |
(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide |
984 | 0UR | 17 | C52 H76 O5 | InChI=1S/C52H76O5/c1-11-1 2-13-14-15-16-17-18-19-30 -50(56)57-38-44(49(55)35- 48-43(6)34-46(54)37-52(48 ,9)10)29-23-28-40(3)25-21 -20-24-39(2)26-22-27-41(4 )31-32-47-42(5)33-45(53)3 6-51(47,7)8/h19-33,45-47, 53-54H,11-18,34-38H2,1-10 H3/b21-20+,26-22+,28-23+, 30-19-,32-31+,39-24+,40-2 5+,41-27+,44-29+/t45-,46+ ,47-/m0/s1; UERRVASYDCUNEJ-DHYZAJTQSA-N |
CCCCCCCCCC=CC(=O)OCC(=CC=CC(=CC=CC=C(C)C =CC=C(C)C=CC1C(=CC(CC1(C)C)O)C)C)C(=O)CC 2=C(CC(CC2(C)C)O)C; CCCCCCCCC/C=C\C(=O)O C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\ C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(= O)CC2=C(C[C@H](CC2(C)C)O)C; CCCCCCCCCC=C C(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C= C[CH]1C(=C[CH](O)CC1(C)C)C)C(=O)CC2=C(C) C[CH](O)CC2(C)C; CCCCCCCCC\C=C/C(=O)OC\C (=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C /[C@H]1C(=C[C@H](O)CC1(C)C)C)C(=O)CC2=C( C)C[C@@H](O)CC2(C)C |
Siphonein |
985 | 0US CHEMBL2172322 |
1 | C30 H39 N5 O4 S | InChI=1S/C30H39N5O4S/c1-2 -15-31-40(38,39)26-8-6-7- 24(19-26)29(37)33-30-32-2 7-18-23(20-34-16-4-3-5-17 -34)11-14-28(27)35(30)25- 12-9-22(21-36)10-13-25/h2 ,6-8,11,14,18-19,22,25,31 ,36H,1,3-5,9-10,12-13,15- 17,20-21H2,(H,32,33,37)/t 22-,25+; LWJAHJMKAARBCO-WZJNIGMMSA-N |
OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S ](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24; O= S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc 4n2C3CCC(CO)CC3)CN5CCCCC5; OC[C@@H]1CC[C @@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O) NCC=C)nc4cc(CN5CCCCC5)ccc24; C=CCNS(=O)( =O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(C C4)CO)CN5CCCCC5 |
N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide |
986 | 0UT CHEMBL578171 ZINC000006645452 |
2 | C14 H12 O3 | InChI=1S/C14H12O3/c15-13( 16)14(17,11-7-3-1-4-8-11) 12-9-5-2-6-10-12/h1-10,17 H,(H,15,16); UKXSKSHDVLQNKG-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)(C(=O)O)O; OC(=O)C( O)(c1ccccc1)c2ccccc2; O=C(O)C(O)(c1ccccc 1)c2ccccc2 |
hydroxy(diphenyl)acetic acid; Benzillic acid |
987 | 0UU CHEMBL2172323 |
1 | C28 H34 N4 O3 | InChI=1S/C28H34N4O3/c1-35 -27(34)22-11-13-23(14-12- 22)32-25-18-20(19-31-16-6 -3-7-17-31)10-15-24(25)29 -28(32)30-26(33)21-8-4-2- 5-9-21/h2,4-5,8-10,15,18, 22-23H,3,6-7,11-14,16-17, 19H2,1H3,(H,29,30,33)/t22 -,23+; NFTRTTWPZBZTLY-ZRZAMGCNSA-N |
O=C(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)N C(=O)c4ccccc4)CC5; COC(=O)C1CCC(CC1)n2c3 cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5; COC( =O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc 3)nc4ccc(CN5CCCCC5)cc24; COC(=O)[CH]1CC[ CH](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCC CC5)cc24 |
methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate |
988 | 0UV CHEMBL2172308 |
1 | C33 H44 F N5 O3 | InChI=1S/C33H44FN5O3/c1-2 1(2)35-30(40)24-8-12-27(1 3-9-24)39-29-19-22(20-38- 17-15-25(16-18-38)33(3,4) 42)5-14-28(29)36-32(39)37 -31(41)23-6-10-26(34)11-7 -23/h5-7,10-11,14,19,21,2 4-25,27,42H,8-9,12-13,15- 18,20H2,1-4H3,(H,35,40)(H ,36,37,41)/t24-,27+; WSTUJEXAPHIEIM-FEGDYQJNSA-N |
CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(= O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O; CC(C) NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[C H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5; CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc (CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5c cc(F)cc5; CC(C)NC(=O)C1CCC(CC1)N\2c3cc(c cc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C( C)(C)O; Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2 N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)( C)C |
4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide |
989 | 0UW CHEMBL93815 ZINC000018182337 |
1 | C8 H7 N3 O | InChI=1S/C8H7N3O/c12-8-9- 7(10-11-8)6-4-2-1-3-5-6/h 1-5H,(H2,9,10,11,12); FFSXNTGAFSVILG-UHFFFAOYSA-N |
c1ccc(cc1)C2=NNC(=O)N2; O=C1NC(=NN1)c1cc ccc1; O=C1NN=C(N1)c2ccccc2 |
5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
990 | 0UX | 1 | C23 H31 N7 O | InChI=1S/C23H31N7O/c1-25- 22-27-17-7-16-18(28-21(24 )30-20(16)31)15(19(17)29- 22)2-3-26-11-23-8-12-4-13 (9-23)6-14(5-12)10-23/h7, 12-14,26H,2-6,8-11H2,1H3, (H2,25,27,29)(H3,24,28,30 ,31)/t12-,13+,14-,23-; HJDZMDZEUQKVPL-CAUGRDAOSA-N |
CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC (C6)C5)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC (=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N; O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC (C4)CC(C5)C6)NC |
6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
991 | 0UZ ZINC000008377559 |
0 | C8 H8 Cl N O3 | InChI=1S/C8H8ClNO3/c9-5-3 -4(1-2-6(5)11)7(10)8(12)1 3/h1-3,7,11H,10H2,(H,12,1 3)/t7-/m1/s1; FLZDFFKRJPLFGS-SSDOTTSWSA-N |
Clc1cc(ccc1O)C(C(=O)O)N; c1cc(c(cc1C(C(= O)O)N)Cl)O; c1cc(c(cc1[C@H](C(=O)O)N)Cl) O; N[CH](C(O)=O)c1ccc(O)c(Cl)c1; N[C@@H] (C(O)=O)c1ccc(O)c(Cl)c1 |
(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid |
992 | 0V0 | 1 | C21 H21 N2 O2 | InChI=1S/C21H20N2O2/c1-2- 24-21-13-20(8-7-18(21)14- 22)25-11-3-4-16-5-6-17-9- 10-23-15-19(17)12-16/h5-1 0,12-13,15H,2,11,14,22H2, 1H3/p+1; LQPNDHUHBKXZAG-UHFFFAOYSA-O |
CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2; O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH 3+])CC; CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1 C[NH3+] |
(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium |
993 | 0V1 ZINC000003860246 |
1 | C4 H10 O3 | InChI=1S/C4H10O3/c5-2-1-4 (7)3-6/h4-7H,1-3H2/t4-/m0 /s1; ARXKVVRQIIOZGF-BYPYZUCNSA-N |
C(CO)[C@@H](CO)O; OCC[C@H](O)CO; OCC[CH] (O)CO; C(CO)C(CO)O |
(2~{S})-butane-1,2,4-triol; (S)-1,2,4-butanentriol |
994 | 0V2 | 1 | C33 H35 N7 O | InChI=1S/C33H35N7O/c1-35- 33-37-28-19-27-29(38-32(3 4)40-31(27)41)26(30(28)39 -33)17-18-36-20-23-11-9-2 1(10-12-23)7-8-22-13-15-2 5(16-14-22)24-5-3-2-4-6-2 4/h2-6,13-16,19,21,23,36H ,9-12,17-18,20H2,1H3,(H2, 35,37,39)(H3,34,38,40,41) /t21-,23-; MEAOCIHCGKYHPF-AFARHQOCSA-N |
CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc 5ccc(cc5)c6ccccc6)N=C(NC3=O)N; O=C2c3cc1 nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4 ccccc4)cc5)CC6)NC; CNc1[nH]c2cc3C(=O)NC( =Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc 5)c6ccccc6)c2n1)N; CNc1[nH]c2cc3C(=O)NC( =Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c 6ccccc6)c2n1)N |
6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
995 | 0V3 | 2 | C26 H30 N8 O | InChI=1S/C26H30N8O/c1-28- 26-31-21-13-20-22(32-25(2 7)34-24(20)35)19(23(21)33 -26)10-12-30-15-18-8-5-16 (6-9-18)4-7-17-3-2-11-29- 14-17/h2-3,11,13-14,16,18 ,30H,5-6,8-10,12,15H2,1H3 ,(H2,28,31,33)(H3,27,32,3 4,35)/t16-,18-; UUKLQSWLBLNLAR-SAABIXHNSA-N |
CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC [C@H](CC4)C#Cc5cccnc5)c2n1)N; CNc1[nH]c2 cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#C c5cccnc5)c2n1)N; O=C2c3cc1nc(nc1c(c3N=C( N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC; CNc1[ nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccn c5)N=C(NC3=O)N |
6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
996 | 0V4 | 2 | C27 H44 O8 | InChI=1S/C27H44O8/c1-13(2 )16-8-9-27(4)10-18-15(12- 33-5)6-7-17(18)14(3)21(29 )25(20(16)27)35-26-24(32) 23(31)22(30)19(11-28)34-2 6/h10,13-15,17,19,21-26,2 8-32H,6-9,11-12H2,1-5H3/b 18-10-/t14-,15-,17+,19-,2 1-,22-,23+,24-,25-,26-,27 -/m1/s1; ZKINNMSFCCOPQI-MKYFCGQTSA-N |
COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H ](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H ]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C; CC1C2C CC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO) O)O)O)C(C)C)C)COC; COC[CH]1CC[CH]2[CH](C )[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH]( O)[CH]3O)C4=C(CC[C]4(C)C=C12)C(C)C; O(C3 C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C) C4OC(C(O)C(O)C4O)CO; C[C@@H]1[C@@H]\2CC[ C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O) O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO) O)O)O)C(C)C)C)COC |
(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside; 16-O-Me-Fusicoccin H |
997 | 0V5 CHEMBL1941138 DB01733 ZINC000006491507 |
21 | C3 H7 O6 P | InChI=1S/C3H7O6P/c1-2(3(4 )5)9-10(6,7)8/h2H,1H3,(H, 4,5)(H2,6,7,8)/t2-/m1/s1; CSZRNWHGZPKNKY-UWTATZPHSA-N |
C[C@H](C(=O)O)OP(=O)(O)O; C[CH](O[P](O)( O)=O)C(O)=O; C[C@@H](O[P](O)(O)=O)C(O)=O ; O=P(OC(C(=O)O)C)(O)O; CC(C(=O)O)OP(=O) (O)O |
(2R)-2-(phosphonooxy)propanoic acid |
998 | 0V6 CHEMBL2151181 ZINC000095571882 |
2 | C18 H17 Cl N4 O S | InChI=1S/C18H17ClN4OS/c1- 4-5-11-6-12(10-21-9-11)14 -7-13(19)16(25-14)18(2)8- 15(24)23(3)17(20)22-18/h6 -7,9-10H,8H2,1-3H3,(H2,20 ,22)/t18-/m0/s1; IJYPXSRDUPWKPB-SFHVURJKSA-N |
CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N) N3)C)C)Cl; O=C3N(C(=[N@H])NC(c1sc(cc1Cl) c2cc(C#CC)cnc2)(C)C3)C; CC#Cc1cncc(c1)c2 sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3; CC# Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N( C)C(=N)N3; [H]/N=C\1/NC(CC(=O)N1C)(C)c2c (cc(s2)c3cc(cnc3)C#CC)Cl |
(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one |
999 | 0V7 ZINC000083359632 |
1 | C9 H12 F N O3 S | InChI=1S/C9H12FNO3S/c10-9 -3-1-2-8(6-9)7-11-4-5-15( 12,13)14/h1-3,6,11H,4-5,7 H2,(H,12,13,14); YAVXRLCPJYFRHJ-UHFFFAOYSA-N |
c1cc(cc(c1)F)CNCCS(=O)(=O)O; Fc1cc(ccc1) CNCCS(=O)(=O)O; O[S](=O)(=O)CCNCc1cccc(F )c1 |
2-[(3-fluorobenzyl)amino]ethanesulfonic acid |
1000 | 0V8 ZINC000098207878 |
1 | C9 H12 Br N O3 S | InChI=1S/C9H12BrNO3S/c10- 9-3-1-2-8(6-9)7-11-4-5-15 (12,13)14/h1-3,6,11H,4-5, 7H2,(H,12,13,14); ZPPIYSKMLNAVOI-UHFFFAOYSA-N |
O[S](=O)(=O)CCNCc1cccc(Br)c1; c1cc(cc(c1 )Br)CNCCS(=O)(=O)O; Brc1cc(ccc1)CNCCS(=O )(=O)O |
2-[(3-bromobenzyl)amino]ethanesulfonic acid |