Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 30601 | K70 | 4 | C19 H16 N3 O2 S | InChI=1S/C19H15N3O2S/c23- 19(21-24)14-9-7-13(8-10-1 4)12-22-15-4-1-2-5-16(15) 25-17-6-3-11-20-18(17)22/ h1-11,25H,12H2,(H-,21,23, 24)/p+1; AIQWDXVAECMLSN-UHFFFAOYSA-O |
C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23) cc4; c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4c cc(cc4)C(=O)NO; ONC(=O)c1ccc(C[N+]2=C3C= CC=CC3=[SH]c4cccnc24)cc1 |
10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium |
| 30602 | K71 | 2 | C9 H16 O8 | InChI=1S/C9H16O8/c1-16-5- 2-9(15,8(13)14)17-7(6(5)1 2)4(11)3-10/h4-7,10-12,15 H,2-3H2,1H3,(H,13,14)/t4- ,5-,6-,7-,9-/m1/s1; WLRWVSRKOWICBL-DMKSXPFUSA-N |
CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@ @H]1O)C(O)=O; CO[CH]1C[C](O)(O[CH]([CH]( O)CO)[CH]1O)C(O)=O; COC1CC(O)(C(O)=O)OC( C1O)C(CO)O; CO[C@@H]1C[C@@](O[C@@H]([C@@ H]1O)[C@@H](CO)O)(C(=O)O)O; COC1CC(OC(C1 O)C(CO)O)(C(=O)O)O |
3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid |
| 30603 | K72 | 2 | C17 H20 F3 N | InChI=1S/C17H20F3N/c1-2-1 1-21-12-9-15(10-13-21)4-3 -14-5-7-16(8-6-14)17(18,1 9)20/h2-8,11,15H,9-10,12- 13H2,1H3/b4-3+,11-2+; ONJVYKXNJUTMAU-FRKQTSRXSA-N |
CC=CN1CCC(CC1)C=Cc2ccc(cc2)C(F)(F)F; C\C =C\N1CCC(CC1)\C=C\c2ccc(cc2)C(F)(F)F; C/ C=C/N1CCC(CC1)/C=C/c2ccc(cc2)C(F)(F)F |
1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine |
| 30604 | K73 CHEMBL4761989 |
2 | C22 H28 N4 O2 | InChI=1S/C22H28N4O2/c23-1 4-17-8-10-18(11-9-17)15-2 5-21(27)20-7-4-12-26(20)2 2(28)19(24)13-16-5-2-1-3- 6-16/h1-3,5-6,8-11,19-20H ,4,7,12-15,23-24H2,(H,25, 27)/t19-,20+/m1/s1; MTUGEKUGFKKRIV-UXHICEINSA-N |
NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3 ccccc3)cc1; NCc1ccc(CNC(=O)[C@@H]2CCCN2C (=O)[C@H](N)Cc3ccccc3)cc1; c1ccc(cc1)C[C @H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN) N; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc (cc3)CN)N |
(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide |
| 30605 | K74 ZINC000058649844 |
1 | C11 H9 Br4 N3 O S | InChI=1S/C11H9Br4N3OS/c1- 16-4(19)3-20-11-17-9-7(14 )5(12)6(13)8(15)10(9)18(1 1)2/h3H2,1-2H3,(H,16,19); WQKFCQSISPMQST-UHFFFAOYSA-N |
CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br; CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C |
N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide |
| 30606 | K75 | 1 | C13 H14 N6 | InChI=1S/C13H14N6/c1-3-4- 8-7-5-10-11(19-13(15-2)18 -10)6-9(7)17-12(14)16-8/h 5-6,8H,1-2H3,(H3,14,16,17 )(H2,15,18,19)/t8-/m1/s1; BBZKTHUVWQCRHC-MRVPVSSYSA-N |
CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1; CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)N C; CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1 ; CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC |
(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine |
| 30607 | K76 ZINC000150296983 |
1 | C16 H10 F8 N4 O | InChI=1S/C16H10F8N4O/c17- 14(18)6-27(7-14)12(29)1-2 -28-8-25-13(26-28)9-3-10( 15(19,20)21)5-11(4-9)16(2 2,23)24/h1-5,8H,6-7H2/b2- 1+; JCHAWRDHMUSLMM-OWOJBTEDSA-N |
c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C C(=O)N3CC(C3)(F)F; FC1(F)CN(C1)C(=O)\C=C \n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C( F)(F)F)N3CC(F)(F)C3; FC1(F)CN(C1)C(=O)C= Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F |
(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one |
| 30608 | K78 ZINC000230471897 |
1 | C20 H26 Br N O | InChI=1S/C20H26BrNO/c1-20 (2,3)17-12-16(19(23)18(21 )13-17)14-22-11-7-10-15-8 -5-4-6-9-15/h4-6,8-9,12-1 3,22-23H,7,10-11,14H2,1-3 H3; LIVFSGNFBWATFT-UHFFFAOYSA-N |
Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C; CC (C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2; CC (C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1 |
2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol |
| 30609 | K79 | 4 | C20 H11 F5 N4 O2 | InChI=1S/C20H11F5N4O2/c21 -12-4-5-16(15(22)10-12)29 -17(6-8-26-29)19-18(30)7- 9-28(27-19)13-2-1-3-14(11 -13)31-20(23,24)25/h1-11H; CNHLFTIEEHORNI-UHFFFAOYSA-N |
c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3c cnn3c4ccc(cc4F)F; Fc1ccc(n2nccc2C3=NN(C= CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1; FC(F)( F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc c(F)cc1F |
3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 30610 | K7A ZINC000015446196 |
2 | C6 H4 N2 O5 | InChI=1S/C6H4N2O5/c9-2-1- 7-3(5(10)11)4(8-2)6(12)13 /h1H,(H,8,9)(H,10,11)(H,1 2,13); IEFXAUUVZLXLNL-UHFFFAOYSA-N |
c1c(nc(c(n1)C(=O)O)C(=O)O)O; OC(=O)c1ncc (O)nc1C(O)=O; c1(c(C(O)=O)ncc(n1)O)C(O)= O |
5-hydroxypyrazine-2,3-dicarboxylic acid |
| 30611 | K7C | 2 | C25 H30 F N5 O | InChI=1S/C25H30FN5O/c1-16 -20(17-9-11-19(26)12-10-1 7)21(24-28-30-31-29-24)23 (25(15-32-2)13-5-6-14-25) 27-22(16)18-7-3-4-8-18/h9 -12,18H,3-8,13-15H2,1-2H3 ,(H,28,29,30,31); LIYRSWZUQWQZTJ-UHFFFAOYSA-N |
COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)c c4)c2c5[nH]nnn5; Cc1c(c(c(nc1C2CCCC2)C3( CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F; Fc1ccc (cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c 1nnn[NH]1 |
(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine |
| 30612 | K7D | 1 | C16 H11 N O3 | InChI=1S/C16H11NO3/c18-15 -12-8-4-7-11(10-5-2-1-3-6 -10)14(12)17-9-13(15)16(1 9)20/h1-9H,(H,17,18)(H,19 ,20); IYZQCKZKSCOMCY-UHFFFAOYSA-N |
c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3; OC( =O)C1=CNc2c(cccc2c3ccccc3)C1=O; c1ccc(cc 1)c2cccc3c2NC=C(C3=O)C(=O)O |
4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid |
| 30613 | K7E | 1 | Cu4 H S2 | InChI=1S/4Cu.H2S.S/h;;;;1 H2;/q;;;+1;;/p-1; HNDPNHLKTCWFEP-UHFFFAOYSA-M |
S[Cu]S([Cu])([Cu])[Cu]; S[Cu][S]([Cu])([ Cu])[Cu] |
sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper |
| 30614 | K7F CHEMBL4873054 |
1 | C31 H31 N7 O2 | InChI=1S/C31H31N7O2/c1-20 -15-23(17-32)16-21(2)28(2 0)40-30-27(24-7-11-34-12- 8-24)18-35-31(37-30)36-26 -9-13-38(14-10-26)19-22-3 -5-25(6-4-22)29(33)39/h3- 8,11-12,15-16,18,26H,9-10 ,13-14,19H2,1-2H3,(H2,33, 39)(H,35,36,37); VMVRZYRSNHFXGE-UHFFFAOYSA-N |
Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4 )C(N)=O)ncc2c5ccncc5)C#N; Cc1cc(cc(c1Oc2 c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5 ccncc5)C)C#N; NC(=O)c1ccc(cc1)CN2CCC(CC2 )Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5 |
4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide |
| 30615 | K7G | 2 | C18 H11 Cl N2 O S | InChI=1S/C18H11ClN2OS/c19 -15-9-5-4-8-13(15)17(22)1 4(10-20)18-21-16(11-23-18 )12-6-2-1-3-7-12/h1-9,11, 21H/b18-14-; VBXLZVRONLPCMO-JXAWBTAJSA-N |
c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl) N2; Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3 ccccc3; c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=C S2)c3ccccc3)=O; c1ccc(cc1)C2=CS/C(=C(/C# N)\C(=O)c3ccccc3Cl)/N2; Clc1ccccc1C(=O)C (C#N)=C2NC(=CS2)c3ccccc3 |
thiapronil; (2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile |
| 30616 | K7H CHEMBL4645921 |
1 | C10 H12 N6 | InChI=1S/C10H12N6/c1-12-1 0-15-7-2-5-4-13-9(11)14-6 (5)3-8(7)16-10/h2-3H,4H2, 1H3,(H3,11,13,14)(H2,12,1 5,16); WOZSIFRDDMKMGG-UHFFFAOYSA-N |
CNc1[nH]c2cc3N=C(N)NCc3cc2n1; CNc1[nH]c2 cc3c(cc2n1)CNC(=N3)N |
~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine |
| 30617 | K7I DB08038 ZINC000053683343 |
2 | C16 H25 N3 O3 | InChI=1S/C16H25N3O3/c1-10 (17)15(21)18-11(2)16(22)1 9-14(12(3)20)9-13-7-5-4-6 -8-13/h4-8,10-12,14,20H,9 ,17H2,1-3H3,(H,18,21)(H,1 9,22)/t10-,11-,12+,14-/m0 /s1; CPAOOGAUUDSJCS-FMSGJZPZSA-N |
CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O; C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1 ccccc1)[C@@H](C)O; O=C(NC(C(=O)NC(Cc1ccc cc1)C(O)C)C)C(N)C; C[CH](N)C(=O)N[CH](C) C(=O)N[CH](Cc1ccccc1)[CH](C)O; C[C@H]([C @H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H]( C)N)O |
L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide; ALA-ALA-PHE-CHLOROMETHYL KETONE |
| 30618 | K7J ZINC000098207906 |
3 | C25 H35 Cl N4 O7 | InChI=1S/C25H35ClN4O7/c1- 15(27-21(32)10-11-22(33)3 4)23(35)28-16(2)25(37)30- 12-6-9-19(30)24(36)29-18( 20(31)14-26)13-17-7-4-3-5 -8-17/h3-5,7-8,15-16,18-2 0,31H,6,9-14H2,1-2H3,(H,2 7,32)(H,28,35)(H,29,36)(H ,33,34)/t15-,16-,18-,19-, 20+/m0/s1; NDDWTTUSJLUGKF-CZKCSJLSSA-N |
CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2cccc c2)C(CCl)O)NC(=O)CCC(=O)O; C[C@@H](C(=O) N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C c2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O; C[ CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1C CC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl; C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(= O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H ](O)CCl; O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C( =O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 |
N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide; SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE |
| 30619 | K7K | 0 | C19 H26 N3 O6 P | InChI=1S/C19H26N3O6P/c1-2 -3-4-5-12-29(26,27-13-14( 20)19(24)25)28-16-9-7-11- 22-18(16)17-15(23)8-6-10- 21-17/h6-11,14,23H,2-5,12 -13,20H2,1H3,(H,24,25)/t1 4-,29-/m0/s1; XBHSCEFLQPYSRV-MMEWPQADSA-N |
CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c 2ncccc2O; CCCCCC[P@](=O)(OC[C@@H](C(=O)O )N)Oc1cccnc1c2c(cccn2)O; CCCCCC[P@](=O)( OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O; CCC CCCP(=O)(OCC(C(=O)O)N)Oc1cccnc1c2c(cccn2 )O |
2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal |
| 30620 | K7L ZINC000100006169 |
3 | C6 H5 N3 O2 | InChI=1S/C6H5N3O2/c10-4-3 -5(11)9-2-1-7-6(9)8-4/h1- 3,11H,(H,7,8,10); BELWUABPSOOYPK-UHFFFAOYSA-N |
Oc1nc2nccn2c(O)c1; c1cn2c(cc(nc2n1)O)O; Oc1cc(O)n2ccnc2n1 |
(4S)-imidazo[1,2-a]pyrimidine-5,7-diol |
| 30621 | K7M ZINC000002020043 |
3 | C9 H13 N O | InChI=1S/C9H13NO/c1-8(10- 11)7-9-5-3-2-4-6-9/h2-6,8 ,10-11H,7H2,1H3/t8-/m1/s1; LPZRPPBVFGJUOJ-MRVPVSSYSA-N |
CC(Cc1ccccc1)NO; C[CH](Cc1ccccc1)NO; C[C @H](Cc1ccccc1)NO; c1ccccc1CC(C)NO |
(2R)-N-hydroxy-1-phenylpropan-2-amine; N-(1-phenylpropan-2-yl)hydroxylamine |
| 30622 | K7N | 3 | C16 H17 N5 S | InChI=1S/C16H17N5S/c17-6- 7-21-9-13(20-10-21)15-12( 8-14(22-15)16(18)19)11-4- 2-1-3-5-11/h1-5,8-10H,6-7 ,17H2,(H3,18,19); GUDUPRUYKRGSAE-UHFFFAOYSA-N |
[H]/N=C(\c1cc(c(s1)c2cn(cn2)CCN)c3ccccc3 )/N; c1ccc(cc1)c2cc(sc2c3cn(cn3)CCN)C(=N )N; NCCn1cnc(c1)c2sc(cc2c3ccccc3)C(N)=N |
5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide |
| 30623 | K7O | 4 | C18 H17 Cl2 N5 | InChI=1S/C18H17Cl2N5/c1-9 -4-5-14-17(10(9)2)22-15(2 1-14)6-7-16-23-18-13(20)8 -12(19)11(3)25(18)24-16/h 4-5,8H,6-7H2,1-3H3,(H,21, 22); BUQSBPCTFGCKNZ-UHFFFAOYSA-N |
Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c( C)n2n1; Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(c c(c(n4n3)C)Cl)Cl; Cc1ccc2nc(CCc3nn4c(C)c (Cl)cc(Cl)c4n3)[nH]c2c1C |
(4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine |
| 30624 | K7P CHEMBL5395672 |
2 | C12 H17 N O7 S2 | InChI=1S/C12H17NO7S2/c13- 22(18,19)7-3-1-6(2-4-7)21 -12-11(17)10(16)9(15)8(5- 14)20-12/h1-4,8-12,14-17H ,5H2,(H2,13,18,19)/t8-,9- ,10+,11-,12+/m1/s1; NIQIGNHEHFIPGG-ZIQFBCGOSA-N |
c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H ](O2)CO)O)O)O)S(=O)(=O)N; N[S](=O)(=O)c1 ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O) cc1; N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO )[C@@H](O)[C@H](O)[C@H]2O)cc1; c1cc(ccc1 SC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N |
4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide; 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide |
| 30625 | K7Q | 2 | C13 H16 N4 O2 S | InChI=1S/C13H16N4O2S/c1-1 9-9-3-2-7(13(18)17-5-4-14 )8-6-10(12(15)16)20-11(8) 9/h2-3,6H,4-5,14H2,1H3,(H 3,15,16)(H,17,18); WRRHKUDSYQSTFX-UHFFFAOYSA-N |
COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N; [H]/ N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N; CO c1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN |
~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide |
| 30626 | K7R ZINC000013266737 |
2 | C17 H18 N4 O S | InChI=1S/C17H18N4OS/c22-1 5(9-12-5-8-23-11-12)21-7- 2-3-13(10-21)16-14-4-1-6- 18-17(14)20-19-16/h1,4-6, 8,11,13H,2-3,7,9-10H2,(H, 18,19,20)/t13-/m0/s1; YFQQTIRINPYCBC-ZDUSSCGKSA-N |
c1cc2c([nH]nc2nc1)C3CCCN(C3)C(=O)Cc4ccsc 4; O=C(Cc1cscc1)N2CCC[CH](C2)c3[nH]nc4nc ccc34; O=C(Cc1cscc1)N2CCC[C@@H](C2)c3[nH ]nc4ncccc34; c1cc2c([nH]nc2nc1)[C@H]3CCC N(C3)C(=O)Cc4ccsc4 |
1-[(3~{S})-3-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-yl-ethanone |
| 30627 | K7S | 2 | C23 H18 F3 N3 O2 | InChI=1S/C23H18F3N3O2/c1- 13-6-8-17(27-21(30)15-4-3 -5-16(10-15)23(24,25)26)1 2-18(13)14-7-9-20-19(11-1 4)28-22(31)29(20)2/h3-12H ,1-2H3,(H,27,30)(H,28,31); UUDBNZHNESYAMK-UHFFFAOYSA-N |
c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3ccc c(C(F)(F)F)c3)ccc4C; CN1C(=O)Nc2cc(ccc12 )c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C; Cc 1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4ccc c(c4)C(F)(F)F |
N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide |
| 30628 | K7U CHEMBL5192809 |
9 | C12 H13 F2 N3 | InChI=1S/C12H13F2N3/c1-9- 5-10(16-11(15)6-9)3-2-4-1 7-7-12(13,14)8-17/h5-6H,4 ,7-8H2,1H3,(H2,15,16); OJUWVNWEQOIPOJ-UHFFFAOYSA-N |
Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1; Cc1cc(nc (c1)N)C#CCN2CC(C2)(F)F; Cc1cc(N)nc(c1)C# CCN2CC(F)(F)C2 |
6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
| 30629 | K7V ZINC000263620326 |
3 | C6 H17 O21 P5 | InChI=1S/C6H17O21P5/c7-1- 2(23-28(8,9)10)4(25-30(14 ,15)16)6(27-32(20,21)22)5 (26-31(17,18)19)3(1)24-29 (11,12)13/h1-7H,(H2,8,9,1 0)(H2,11,12,13)(H2,14,15, 16)(H2,17,18,19)(H2,20,21 ,22)/t1-,2+,3-,4-,5+,6-; CTPQAXVNYGZUAJ-WJVUKCJRSA-N |
O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O )(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O )(O)=O)[C@@H]1O[P](O)(O)=O; [C@H]1([C@H] (C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O) O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; C1(C (C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O) O)OP(=O)(O)O)OP(=O)(O)O)O; O[CH]1[CH](O[ P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O )(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O) =O |
neo-Inositol pentakisphosphate |
| 30630 | K7X CHEMBL5188870 |
1 | C19 H17 Br F3 N3 O2 | InChI=1S/C19H17BrF3N3O2/c 1-4-26(13-7-5-6-11(2)8-13 )15(27)10-28-18-14(9-24)1 6(19(21,22)23)17(20)12(3) 25-18/h5-8H,4,10H2,1-3H3; OFTSRQPYUSQTEG-UHFFFAOYSA-N |
CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F) c2cccc(C)c2; CCN(c1cccc(c1)C)C(=O)COc2c( c(c(c(n2)C)Br)C(F)(F)F)C#N |
2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide |
| 30631 | K7Z CHEMBL4851585 ZINC000033456175 |
5 | C14 H18 Cl N O3 S | InChI=1S/C14H18ClNO3S/c1- 9(2)13(14(18)19)16-12(17) 7-8-20-11-5-3-10(15)4-6-1 1/h3-6,9,13H,7-8H2,1-2H3, (H,16,17)(H,18,19)/t13-/m 0/s1; ZRYCUODJUIAJCI-ZDUSSCGKSA-N |
CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O; CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl; CC (C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O; CC (C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl |
(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid |
| 30632 | K80 ZINC000095920551 |
2 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-7-3 -5-9(6-4-7)10-12(15)11(14 )8(2)13-10/h3-6,8,10-15H, 1-2H3/t8-,10-,11+,12-/m0/ s1; VSLJKQDKGOXAQN-IXLVHKGHSA-N |
Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2 )C)O)O; C[C@@H]1N[C@H]([C@H](O)[C@@H]1O) c2ccc(C)cc2; OC2C(c1ccc(cc1)C)NC(C)C2O; Cc1ccc(cc1)C2C(C(C(N2)C)O)O; C[CH]1N[CH] ([CH](O)[CH]1O)c2ccc(C)cc2 |
(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol |
| 30633 | K81 CHEMBL4583691 DB18865 |
4 | C25 H25 F3 N4 O4 | InChI=1S/C25H25F3N4O4/c1- 16-2-3-19(30-24(34)17-4-5 -29-21(12-17)25(26,27)28) 15-20(16)18-13-22(32-6-9- 35-10-7-32)31-23(14-18)36 -11-8-33/h2-5,12-15,33H,6 -11H2,1H3,(H,30,34); UEPXBTCUIIGYCY-UHFFFAOYSA-N |
Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O )c4ccnc(c4)C(F)(F)F; c1(nc(OCCO)cc(c1)c2 c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CC OCC4; Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc 1c3cc(OCCO)nc(c3)N4CCOCC4 |
N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide |
| 30634 | K82 CHEMBL4117893 |
4 | C10 H14 Cl N O | InChI=1S/C10H14ClNO/c1-2- 5-13-10-4-3-8(7-12)6-9(10 )11/h3-4,6H,2,5,7,12H2,1H 3; BVPLWEHIQIGKSU-UHFFFAOYSA-N |
CCCOc1ccc(cc1Cl)CN; CCCOc1ccc(CN)cc1Cl; Clc1cc(CN)ccc1OCCC |
1-(3-chloro-4-propoxyphenyl)methanamine |
| 30635 | K83 CHEMBL457782 ZINC000040860173 |
2 | C28 H34 N2 O6 S | InChI=1S/C28H34N2O6S/c1-2 0(2)18-30(37(34,35)25-14- 12-24(36-3)13-15-25)19-27 (32)26(16-21-8-5-4-6-9-21 )29-28(33)22-10-7-11-23(3 1)17-22/h4-15,17,20,26-27 ,31-32H,16,18-19H2,1-3H3, (H,29,33)/t26-,27+/m0/s1; QMZQZXVEFMMDKK-RRPNLBNLSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2ccccc2)NC(=O)c3cccc(O)c3; O=S(=O )(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2c cccc2)c3ccc(OC)cc3; CC(C)CN(CC(C(Cc1cccc c1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc 3)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1 )NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3) OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@ @H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3 |
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
| 30636 | K84 CHEMBL178563 |
2 | C25 H37 N3 O2 | InChI=1S/C25H37N3O2/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-20-23(29)25-28- 27-24(30-25)22-19-17-18-2 1-26-22/h9-10,17-19,21H,2 -8,11-16,20H2,1H3/b10-9-; SUSLQAWJWPTQHX-KTKRTIGZSA-N |
CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2 ; CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2cc ccn2; CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2 ccccn2; CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o 1)c2ccccn2; O=C(c1nnc(o1)c2ncccc2)CCCCCC C\C=C/CCCCCCCC |
(9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one |
| 30637 | K85 ZINC000095921015 |
5 | C16 H18 F3 N3 O3 | InChI=1S/C16H18F3N3O3/c1- 10(2)25-14(23)4-5-22-9-20 -15(21-22)11-6-12(16(17,1 8)19)8-13(7-11)24-3/h6-10 H,4-5H2,1-3H3; QJLVYXNWBWLHFD-UHFFFAOYSA-N |
FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(O C)c2; CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)O C)C(F)(F)F; COc1cc(cc(c1)C(F)(F)F)c2ncn( CCC(=O)OC(C)C)n2 |
propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate; KPT-185 |
| 30638 | K86 CHEMBL957 DB00559 ZINC000001538857 |
1 | C27 H29 N5 O6 S | InChI=1S/C27H29N5O6S/c1-2 7(2,3)18-10-12-19(13-11-1 8)39(34,35)32-23-22(38-21 -9-6-5-8-20(21)36-4)26(37 -17-16-33)31-25(30-23)24- 28-14-7-15-29-24/h5-15,33 H,16-17H2,1-4H3,(H,30,31, 32); GJPICJJJRGTNOD-UHFFFAOYSA-N |
COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C )(C)C)nc(nc2OCCO)c4ncccn4; CC(C)(C)c1ccc (cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO )Oc4ccccc4OC |
4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide |
| 30639 | K87 | 1 | C36 H38 N6 O6 S | InChI=1S/C36H38N6O6S/c1-2 3-11-9-12-24(2)30(23)39-2 9(43)19-22-47-35-31(48-28 -14-8-7-13-27(28)46-6)32( 40-34(41-35)33-37-20-10-2 1-38-33)42-49(44,45)26-17 -15-25(16-18-26)36(3,4)5/ h7-18,20-21H,19,22H2,1-6H 3,(H,39,43)(H,40,41,42); MTNFANNLCUMCNB-UHFFFAOYSA-N |
Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3) NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC )C; COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3 )C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5 ncccn5 |
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide |
| 30640 | K88 CHEMBL605003 DB08039 ZINC000003875028 |
1 | C19 H21 N3 O3 S | InChI=1S/C19H21N3O3S/c1-2 2(2)26(24,25)14-7-8-18-15 (11-14)16(19(23)21-18)10- 13-9-12-5-3-4-6-17(12)20- 13/h7-11,20H,3-6H2,1-2H3, (H,21,23)/b16-10-; LOGJQOUIVKBFGH-YBEGLDIGSA-N |
CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH] 3)CCCC4)C(=O)N2; CN(C)S(=O)(=O)c1ccc2c(c 1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2; O=S (=O)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)C CCC4)N(C)C; CN(C)[S](=O)(=O)c1ccc2NC(=O) C(=C\c3[nH]c4CCCCc4c3)/c2c1; CN(C)[S](=O )(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2 c1 |
(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE |
| 30641 | K89 CHEMBL4533071 |
9 | C18 H16 F4 N2 O4 S | InChI=1S/C18H16F4N2O4S/c1 9-13-2-1-10(18(26)23-11-8 -14(20)17(22)15(21)9-11)7 -16(13)29(27,28)24-5-3-12 (25)4-6-24/h1-2,7-9,12,25 H,3-6H2,(H,23,26); KKMFSVNFPUPGCA-UHFFFAOYSA-N |
c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)( =O)N3CCC(CC3)O)F; OC1CCN(CC1)[S](=O)(=O) c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3 |
4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide |
| 30642 | K8A CHEMBL2425111 ZINC000002523077 |
2 | C6 H4 Br N5 | InChI=1S/C6H4BrN5/c7-5-1- 4(2-8-3-5)6-9-11-12-10-6/ h1-3H,(H,9,10,11,12); XJGDASCALCDOQH-UHFFFAOYSA-N |
Brc1cncc(c1)c2n[nH]nn2; Brc2cncc(c1nnnn1 )c2; c1c(cncc1Br)c2n[nH]nn2 |
3-bromo-5-(2H-tetrazol-5-yl)pyridine |
| 30643 | K8B | 2 | C19 H29 N | InChI=1S/C19H29N/c1-4-13- 20-14-11-18(12-15-20)6-5- 17-7-9-19(10-8-17)16(2)3/ h4,7-10,13,16,18H,5-6,11- 12,14-15H2,1-3H3/b13-4+; ZAGXDKMVGYZZKY-YIXHJXPBSA-N |
C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C; CC=CN 1CCC(CC1)CCc2ccc(cc2)C(C)C; C\C=C\N1CCC( CC1)CCc2ccc(cc2)C(C)C |
4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine |
| 30644 | K8C ZINC000002583498 |
1 | C6 H6 N2 O S | InChI=1S/C6H6N2OS/c1-10-6 -7-3-2-5(4-9)8-6/h2-4H,1H 3; QGJXHPACBLAFFJ-UHFFFAOYSA-N |
CSc1nccc(n1)C=O; CSc1nccc(C=O)n1 | 2-methylsulfanylpyrimidine-4-carbaldehyde |
| 30645 | K8D | 2 | C9 H9 N O4 | InChI=1S/C9H9NO4/c1-10-5- 2-3-6(8(11)12)7(4-5)9(13) 14/h2-4,10H,1H3,(H,11,12) (H,13,14); WIVUEBNYALSDOC-UHFFFAOYSA-N |
CNc1ccc(c(c1)C(=O)O)C(=O)O; c1(cc(NC)ccc 1C(O)=O)C(O)=O; CNc1ccc(C(O)=O)c(c1)C(O) =O |
4-(methylamino)benzene-1,2-dicarboxylic acid |
| 30646 | K8F CHEMBL5204779 |
9 | C12 H17 F2 N3 | InChI=1S/C12H17F2N3/c1-9- 5-10(16-11(15)6-9)3-2-4-1 7-7-12(13,14)8-17/h5-6H,2 -4,7-8H2,1H3,(H2,15,16); VXUPTLRCBSMECG-UHFFFAOYSA-N |
Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1; Cc1cc(nc( N)c1)CCCN1CC(F)(F)C1; Cc1cc(nc(c1)N)CCCN 2CC(C2)(F)F |
6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine |
| 30647 | K8G CHEMBL2179898 ZINC000000157056 |
2 | C8 H5 N O6 | InChI=1S/C8H5NO6/c10-7(11 )5-2-1-4(9(14)15)3-6(5)8( 12)13/h1-3H,(H,10,11)(H,1 2,13); SLBQXWXKPNIVSQ-UHFFFAOYSA-N |
C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O; OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O; c1cc (c(cc1[N+](=O)[O-])C(=O)O)C(=O)O |
4-nitrobenzene-1,2-dicarboxylic acid |
| 30648 | K8H CHEMBL4595238 |
1 | C19 H28 N6 O3 | InChI=1S/C19H28N6O3/c20-1 6-12-2-9-25(17(12)23-11-2 2-16)18-15(27)14(26)13(28 -18)10-24-8-1-3-19(24)4-6 -21-7-5-19/h2,9,11,13-15, 18,21,26-27H,1,3-8,10H2,( H2,20,22,23)/t13-,14-,15- ,18-/m1/s1; RERIOYBALRXMSF-ATNYBXOESA-N |
c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CC NCC5)O)O; c1cn(c2c1c(ncn2)N)[C@H]3[C@@H] ([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O; Nc 1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5 )[CH](O)[CH]3O; Nc1ncnc2n(ccc12)[C@@H]3O [C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O |
(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol |
| 30649 | K8I CHEMBL5206992 |
4 | C21 H21 F3 N4 O2 | InChI=1S/C21H21F3N4O2/c1- 12-5-4-6-14(9-12)27(3)20( 30)18-17(29)7-8-28(18)19- 15(11-25)16(21(22,23)24)1 0-13(2)26-19/h4-6,9-10,17 -18,29H,7-8H2,1-3H3/t17-, 18+/m1/s1; YHMDHAMZFMNMTF-MSOLQXFVSA-N |
CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N) C(F)(F)F)c3cccc(C)c3; Cc1cccc(c1)N(C)C(= O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F )F)C#N)O; CN(C(=O)[C@@H]1[C@H](O)CCN1c2n c(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3; Cc1cc cc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F )(F)F)C#N)O |
(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide |
| 30650 | K8J ZINC000001571174 |
2 | C8 H5 F O4 | InChI=1S/C8H5FO4/c9-4-1-2 -5(7(10)11)6(3-4)8(12)13/ h1-3H,(H,10,11)(H,12,13); OMCXTFVBNCFZMY-UHFFFAOYSA-N |
OC(=O)c1ccc(F)cc1C(O)=O; c1cc(c(cc1F)C(= O)O)C(=O)O; c1(cc(ccc1C(O)=O)F)C(O)=O |
4-fluorobenzene-1,2-dicarboxylic acid |
| 30651 | K8K CHEMBL4452233 |
2 | C20 H17 F2 N5 O2 | InChI=1S/C20H17F2N5O2/c21 -13-9-12-6-7-15(19(28)25- 17(12)14(22)10-13)23-20(2 9)18-24-16(26-27-18)8-11- 4-2-1-3-5-11/h1-5,9-10,15 H,6-8H2,(H,23,29)(H,25,28 )(H,24,26,27)/t15-/m0/s1; ATQAGKAMBISZQM-HNNXBMFYSA-N |
c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4c c(cc(c4NC3=O)F)F; c1ccc(cc1)Cc2nc([nH]n2 )C(=O)NC3CCc4cc(cc(c4NC3=O)F)F; Fc1cc(F) c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4cc ccc4)n3; Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC (=O)c3[nH]nc(Cc4ccccc4)n3 |
~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide |
| 30652 | K8L ZINC000164564358 |
1 | C6 H8 N2 O S | InChI=1S/C6H8N2OS/c1-5(9) 8-3-6-2-7-4-10-6/h2,4H,3H 2,1H3,(H,8,9); RJXVMUHIPJEEJM-UHFFFAOYSA-N |
CC(=O)NCc1cncs1; CC(=O)NCc1scnc1; O=C(C) NCc1cncs1 |
N-[(1,3-thiazol-5-yl)methyl]acetamide |
| 30653 | K8M | 1 | C24 H19 Cl F3 N3 O2 | InChI=1S/C24H19ClF3N3O2/c 25-19-1-3-21(4-2-19)30-22 (32)18-12-24(27,28)14-31( 13-18)23(33)17-9-16(10-20 (26)11-17)15-5-7-29-8-6-1 5/h1-11,18H,12-14H2,(H,30 ,32)/t18-/m1/s1; BEDJWRJGMARXLZ-GOSISDBHSA-N |
c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc (cc(c3)F)c4ccncc4)(F)F)Cl; c4c(NC(=O)C1C C(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F) ccc(c4)Cl; c1cc(ccc1NC(=O)C2CC(CN(C2)C(= O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl; Fc1cc(c c(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C( =O)Nc4ccc(Cl)cc4; Fc1cc(cc(c1)c2ccncc2)C (=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl) cc4 |
(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide |
| 30654 | K8N CHEMBL4249337 DB21480 |
1 | C22 H23 Br N6 O2 | InChI=1S/C22H23BrN6O2/c23 -15-8-12-3-1-11(7-16(12)2 8-21(15)25)2-4-13-9-17(19 (31)18(13)30)29-6-5-14-20 (24)26-10-27-22(14)29/h1, 3,5-8,10,13,17-19,30-31H, 2,4,9H2,(H2,25,28)(H2,24, 26,27)/t13-,17+,18+,19-/m 0/s1; DBSMLQTUDJVICQ-CJODITQLSA-N |
c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4n cnc5N)N)Br; c1cc2cc(c(nc2cc1CC[C@H]3C[C@ H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br ; Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H] 3O)n4ccc5c(N)ncnc45)ccc2cc1Br; Nc1nc2cc( CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncn c45)ccc2cc1Br |
(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol; JNJ45031882 |
| 30655 | K8O CHEMBL5188800 |
10 | C14 H17 F2 N3 | InChI=1S/C14H17F2N3/c1-11 -9-12(18-13(17)10-11)3-2- 6-19-7-4-14(15,16)5-8-19/ h9-10H,4-8H2,1H3,(H2,17,1 8); SHKLMOHQZBDLIM-UHFFFAOYSA-N |
Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc( nc(c1)N)C#CCN2CCC(CC2)(F)F; Cc1cc(N)nc(c 1)C#CCN2CCC(F)(F)CC2 |
6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
| 30656 | K8P ZINC000584905573 |
4 | C8 H16 N O7 P | InChI=1S/C8H16NO7P/c1-3-6 (10)5(2)9-8(12)7(11)4-16- 17(13,14)15/h3,5,7-9,11-1 2H,1,4H2,2H3,(H2,13,14,15 )/t5-,7+,8+/m0/s1; UJGBYPNOGNUCKJ-UIISKDMLSA-N |
CC(C(=O)C=C)NC(C(COP(=O)(O)O)O)O; C[CH]( N[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)C=C; C [C@H](N[C@H](O)[C@H](O)CO[P](O)(O)=O)C(= O)C=C; C[C@@H](C(=O)C=C)N[C@@H]([C@@H](C OP(=O)(O)O)O)O |
[(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate |
| 30657 | K8Q CHEMBL5724566 |
5 | C19 H18 Br I N4 O2 | InChI=1S/C19H18BrIN4O2/c2 0-15-2-1-3-16-17(15)23-19 (27)25(16)14-8-10-24(11-9 -14)18(26)22-13-6-4-12(21 )5-7-13/h1-7,14H,8-11H2,( H,22,26)(H,23,27); FZLKVWWPFOLPKF-UHFFFAOYSA-N |
Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C (=O)Nc12; c1cc2c(c(c1)Br)NC(=O)N2C3CCN(C C3)C(=O)Nc4ccc(cc4)I |
4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide |
| 30658 | K8R ZINC000019809711 |
1 | C21 H24 N4 O2 S | InChI=1S/C21H24N4O2S/c26- 20(22-9-4-10-25-11-13-27- 14-12-25)19-15-28-21(24-1 9)23-18-8-3-6-16-5-1-2-7- 17(16)18/h1-3,5-8,15H,4,9 -14H2,(H,22,26)(H,23,24); HIQHZLNHPUDXQS-UHFFFAOYSA-N |
O=C(NCCCN1CCOCC1)c2csc(Nc3cccc4ccccc34)n 2; c1ccc2c(c1)cccc2Nc3nc(cs3)C(=O)NCCCN4 CCOCC4 |
~{N}-(3-morpholin-4-ylpropyl)-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide |
| 30659 | K8S | 1 | C23 H19 Cl F2 N2 O3 | InChI=1S/C23H19ClF2N2O3/c 24-18-6-8-19(9-7-18)27-21 (29)17-12-23(25,26)14-28( 13-17)22(30)16-4-1-3-15(1 1-16)20-5-2-10-31-20/h1-1 1,17H,12-14H2,(H,27,29)/t 17-/m0/s1; PMTPYUTZAJWGPE-KRWDZBQOSA-N |
FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occ c3)C(=O)Nc4ccc(Cl)cc4; c1cc(cc(c1)C(=O)N 2CC(CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco 4; c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2 occc2)c3)=O)ccc(c4)Cl; FC1(F)C[CH](CN(C1 )C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)c c4; c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F) C(=O)Nc3ccc(cc3)Cl)c4ccco4 |
(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide |
| 30660 | K8T CHEMBL4445197 |
1 | C21 H20 N2 O3 | InChI=1S/C21H20N2O3/c24-1 9-7-4-14-23(21(19)26)15-2 0(25)22-13-12-16-8-10-18( 11-9-16)17-5-2-1-3-6-17/h 1-11,14,24H,12-13,15H2,(H ,22,25); XKRQSRFKBWMVSU-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3 =O)O; OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccc cc3)C1=O |
2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide |
| 30661 | K8U | 1 | C83 H150 O17 P2 | InChI=1S/C83H150O17P2/c1- 5-9-13-17-21-25-29-33-36- 38-41-44-47-51-55-59-63-6 7-80(85)93-73-78(99-82(87 )69-65-61-57-53-49-43-32- 28-24-20-16-12-8-4)75-97- 101(89,90)95-71-77(84)72- 96-102(91,92)98-76-79(100 -83(88)70-66-62-58-54-50- 46-40-35-31-27-23-19-15-1 1-7-3)74-94-81(86)68-64-6 0-56-52-48-45-42-39-37-34 -30-26-22-18-14-10-6-2/h2 2-23,26-27,34-35,37,40,42 ,45,52,56,77-79,84H,5-21, 24-25,28-33,36,38-39,41,4 3-44,46-51,53-55,57-76H2, 1-4H3,(H,89,90)(H,91,92)/ b26-22+,27-23-,37-34-,40- 35+,45-42+,56-52+/t77-,78 +,79+/m1/s1; UOSHLVKGNDKXAL-XFYAQXJZSA-N |
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O )(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](COC( =O)CCC/C=C/C/C=C/C/C=C\C\C=C\CCCCC)OC(=O )CCCCCCC/C=C/C/C=C\CCCCC)OC(=O)CCCCCCCCC CCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H] (COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@H](COC (=O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC)OC(= O)CCCCCCC/C=C/C/C=C\CCCCC)O)OC(=O)CCCCCC CCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OCC(C OP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCC=C CC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC CCC)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCC CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O )CO[P](O)(=O)OC[CH](COC(=O)CCCC=CCC=CCC= CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC( =O)CCCCCCCCCCCCCCC |
[(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate |
| 30662 | K8V | 2 | C13 H13 N O7 | InChI=1S/C13H13NO7/c15-10 (2-1-3-11(16)17)14-7-4-5- 8(12(18)19)9(6-7)13(20)21 /h4-6H,1-3H2,(H,14,15)(H, 16,17)(H,18,19)(H,20,21); XOVXZYVADZDQHJ-UHFFFAOYSA-N |
OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O; c1cc(c(cc1NC(=O)CCCC(=O)O)C(=O)O)C(=O)O ; c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O )=O |
4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid |
| 30663 | K8W | 2 | C15 H14 N4 S | InChI=1S/C15H14N4S/c1-8-5 -6-11(19-15(8)18)10-4-2-3 -9-7-12(14(16)17)20-13(9) 10/h2-7H,1H3,(H3,16,17)(H 2,18,19); WXGXCTAHOSYPBQ-UHFFFAOYSA-N |
[H]/N=C(\c1cc2cccc(c2s1)c3ccc(c(n3)N)C)/ N; Cc1ccc(nc1N)c2cccc3c2sc(c3)C(=N)N; Cc 1ccc(nc1N)c2cccc3cc(sc23)C(N)=N |
7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide |
| 30664 | K8X CHEMBL595730 ZINC000049762279 |
1 | C7 H2 I4 N2 | InChI=1S/C7H2I4N2/c8-2-3( 9)5(11)7-6(4(2)10)12-1-13 -7/h1H,(H,12,13); ZUHFPYANLLWSJR-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(c(c(c2I)I)I)I; Ic1c(I)c(I )c2nc[nH]c2c1I |
4,5,6,7-tetraiodo-1H-benzimidazole |
| 30665 | K8Y | 2 | C12 H11 N O7 | InChI=1S/C12H11NO7/c14-9( 3-4-10(15)16)13-6-1-2-7(1 1(17)18)8(5-6)12(19)20/h1 -2,5H,3-4H2,(H,13,14)(H,1 5,16)(H,17,18)(H,19,20); JVZSGTXFIVTSIN-UHFFFAOYSA-N |
OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O; c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O ; c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O |
4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid |
| 30666 | K90 CHEMBL5172237 |
8 | C14 H20 N4 | InChI=1S/C14H20N4/c1-12-1 0-13(16-14(15)11-12)4-3-5 -18-8-6-17(2)7-9-18/h10-1 1H,5-9H2,1-2H3,(H2,15,16); VWGJRTCMKOXFHS-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C; Cc1cc(C#C CN2CCN(C)CC2)nc(N)c1; CN1CCN(CC1)CC#Cc2c c(C)cc(N)n2 |
4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine |
| 30667 | K91 CHEMBL222361 |
16 | C15 H9 Cl2 N O2 | InChI=1S/C15H9Cl2NO2/c16- 9-3-5-12(19)14(8-9)20-13- 6-4-11(17)10-2-1-7-18-15( 10)13/h1-8,19H; PXDPCRTVJVDTRN-UHFFFAOYSA-N |
c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl; Oc1c cc(Cl)cc1Oc2ccc(Cl)c3cccnc23; Clc3cc(Oc1 ccc(Cl)c2cccnc12)c(O)cc3 |
4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol |
| 30668 | K92 | 3 | C16 H17 N5 S | InChI=1S/C16H17N5S/c17-6- 7-21-10-20-9-13(21)15-12( 8-14(22-15)16(18)19)11-4- 2-1-3-5-11/h1-5,8-10H,6-7 ,17H2,(H3,18,19); NTJUXVTZPMWWMS-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(sc2c3cncn3CCN)C(=N)N; NCC n1cncc1c2sc(cc2c3ccccc3)C(N)=N; [H]/N=C( /c1cc(c(s1)c2cncn2CCN)c3ccccc3)\N |
5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide |
| 30669 | K93 | 2 | C20 H24 Lu N5 O4 | InChI=1S/C20H25N5O4.Lu/c2 6-19(27)17-5-1-3-15(22-17 )13-24-9-7-21-8-10-25(12- 11-24)14-16-4-2-6-18(23-1 6)20(28)29;/h1-6,21H,7-14 H2,(H,26,27)(H,28,29);/q; +1/p-1; ZJNYWMGNALTZQP-UHFFFAOYSA-M |
OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C( =O)O[Lu])n1; C1C[N]23CC[N]4([Lu]256([N]7 =C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C( =O)O6)CCN1 |
12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one |
| 30670 | K94 CHEMBL4650303 DB19180 ZINC000585143195 |
5 | C7 H13 F2 N O2 | InChI=1S/C7H13F2NO2/c1-7( 2,6(8)9)3-4(10)5(11)12/h4 ,6H,3,10H2,1-2H3,(H,11,12 )/t4-/m0/s1; HRFIMCJTDKEPPV-BYPYZUCNSA-N |
CC(C)(CC(C(=O)O)N)C(F)F; CC(C)(C[C@@H](C (=O)O)N)C(F)F; CC(C)(C[C@H](N)C(O)=O)C(F )F; O=C(O)C(N)CC(C)(C)C(F)F; CC(C)(C[CH] (N)C(O)=O)C(F)F |
4-(difluoromethyl)-L-leucine |
| 30671 | K95 CHEMBL411610 ZINC000028704146 |
6 | C37 H44 N4 O6 S2 | InChI=1S/C37H44N4O6S2/c1- 37(2)33(35(46)40-31-26-17 -11-10-16-25(26)20-29(31) 42)41(22-49-37)36(47)32(4 4)27(18-23-12-6-4-7-13-23 )39-34(45)28(21-48-3)38-3 0(43)19-24-14-8-5-9-15-24 /h4-17,27-29,31-33,42,44H ,18-22H2,1-3H3,(H,38,43)( H,39,45)(H,40,46)/t27-,28 -,29+,31-,32-,33+/m0/s1; FCTXMHJXDHGIIN-ACUZRORGSA-N |
CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc 2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C( =O)N[C@@H]4[C@H](O)Cc5ccccc45; CSC[CH](N C(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH] (O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH]( O)Cc5ccccc45; CC1(C(N(CS1)C(=O)C(C(Cc2cc ccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O) NC4c5ccccc5CC4O)C; CC1([C@H](N(CS1)C(=O) [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC (=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@ H]4O)C; O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O )C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4 )CSC5(C)C |
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide; KNI-10395 |
| 30672 | K96 | 1 | C10 H18 N2 O3 | InChI=1S/C10H18N2O3/c13-1 0(12-3-6-14-7-4-12)11-8-9 -2-1-5-15-9/h9H,1-8H2,(H, 11,13); ATXCVEYWESPIDM-UHFFFAOYSA-N |
O=C(NC[C@@H]1CCCO1)N2CCOCC2; C1C[C@H](OC 1)CNC(=O)N2CCOCC2; C1CC(OC1)CNC(=O)N2CCO CC2; O=C(NC[CH]1CCCO1)N2CCOCC2; O=C(NCC1 CCCO1)N1CCOCC1 |
N-{[(2R)-oxolan-2-yl]methyl}morpholine-4-carboxamide |
| 30673 | K97 CHEMBL3443419 ZINC000040162972 |
2 | C14 H16 N2 O3 | InChI=1S/C14H16N2O3/c17-1 4(18)10-1-2-12-11(8-15-13 (12)7-10)9-16-3-5-19-6-4- 16/h1-2,7-8,15H,3-6,9H2,( H,17,18); PGNDNJYNINUQIJ-UHFFFAOYSA-N |
OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1; O=C(O )c3cc1c(c(cn1)CN2CCOCC2)cc3; c1cc2c(cc1C (=O)O)[nH]cc2CN3CCOCC3 |
3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid |
| 30674 | K99 ZINC000064754817 |
7 | C9 H14 F2 O8 | InChI=1S/C9H14F2O8/c10-7- 5(16)4(15)6(3(14)2(13)1-1 2)19-9(7,11)8(17)18/h2-7, 12-16H,1H2,(H,17,18)/t2-, 3-,4-,5-,6+,7-,9-/m1/s1; KSUIKNBQJWNZMW-AWLRDIFTSA-N |
OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH] (O)[CH]1O)C(O)=O; C(C(C(C1C(C(C(C(O1)(C( =O)O)F)F)O)O)O)O)O; C([C@H]([C@H]([C@H]1 [C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F) O)O)O)O)O; OC[C@@H](O)[C@@H](O)[C@@H]1O[ C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O |
(2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid; (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID |
| 30675 | K9A CHEMBL4543226 |
2 | C19 H22 N8 | InChI=1S/C19H22N8/c1-13-2 2-10-15(11-23-13)14-3-2-4 -16(9-14)26-5-7-27(8-6-26 )17-12-24-19(21)25-18(17) 20/h2-4,9-12H,5-8H2,1H3,( H4,20,21,24,25); NLZHOJOCWCLWFT-UHFFFAOYSA-N |
Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc( nc4)C; Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4 cnc(nc4N)N; Cc1ncc(cn1)c2cccc(c2)N3CCN(C C3)c4cnc(N)nc4N |
5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine |
| 30676 | K9B | 3 | C19 H29 B N3 O6 | InChI=1S/C19H29BN3O6/c21- 8-9-22-14-6-4-12(5-7-14)1 0-17(24)23-16-11-13-2-1-3 -15(19(25)26)18(13)29-20( 16,27)28/h1-3,12,14,16,22 ,27-28H,4-11,21H2,(H,23,2 4)(H,25,26)/q-1/t12-,14-, 16-/m0/s1; BZPCNLIYJBPHQK-NOLJZWGESA-N |
NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3c ccc(C(O)=O)c3O[B-]2(O)O; [B-]1([C@H](Cc2 cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)( O)O; NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3 cccc(C(O)=O)c3O[B-]2(O)O; [B-]1(C(Cc2ccc c(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O |
(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
| 30677 | K9C CHEMBL5176637 |
9 | C10 H13 N3 | InChI=1S/C10H13N3/c1-8-6- 9(4-3-5-12-2)13-10(11)7-8 /h6-7,12H,5H2,1-2H3,(H2,1 1,13); NNABKXZKYMQGRR-UHFFFAOYSA-N |
Cc1cc(C#CCNC)nc(N)c1; Cc1cc(nc(c1)N)C#CC NC; CNCC#Cc1cc(C)cc(N)n1 |
4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine |
| 30678 | K9D | 1 | C33 H35 N5 O4 S | InChI=1S/C33H35N5O4S/c39- 28(11-4-3-10-27-30-25(19- 43-27)35-33(42)36-30)34-1 5-17-38-31(40)23-9-5-8-22 -26(13-12-24(29(22)23)32( 38)41)37-16-14-20-6-1-2-7 -21(20)18-37/h1-2,5-9,12- 13,25,27,30H,3-4,10-11,14 -19H2,(H,34,39)(H2,35,36, 42)/t25-,27-,30-/m0/s1; OIYWBNMJMDVZAF-XXJPWZBZSA-N |
O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C (=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6 ; c1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O) N(C4=O)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7; c 1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O)N(C 4=O)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)N C(=O)N7; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N [C@H]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45) N6CCc7ccccc7C6 |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
| 30679 | K9E | 2 | C12 H19 N2 O8 P | InChI=1S/C12H19N2O8P/c1-8 -11(18)10(3-14-12(5-15,6- 16)7-17)9(2-13-8)4-22-23( 19,20)21/h2-3,15-18H,4-7H 2,1H3,(H2,19,20,21)/b14-3 +; GKGTZXISICTHPS-LZWSPWQCSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1 O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)(C O)CO)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO )(CO)CO)O |
[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
| 30680 | K9F | 4 | C20 H18 N4 | InChI=1S/C20H18N4/c1-24-1 4-18(15-6-3-2-4-7-15)23-1 9(24)11-10-16-8-5-9-17-20 (16)22-13-12-21-17/h2-9,1 2-14H,10-11H2,1H3; LGRCDJCDDQBUGZ-UHFFFAOYSA-N |
Cn1cc(nc1CCc2cccc3nccnc23)c4ccccc4; Cn1c c(nc1CCc2cccc3c2nccn3)c4ccccc4; Cn1cc(nc 1CCc1cccc2nccnc12)c1ccccc1 |
5-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline |
| 30681 | K9G | 4 | C42 H83 N O8 P | InChI=1S/C42H83NO8P/c1-6- 8-10-12-14-16-18-20-21-23 -25-27-29-31-33-35-42(45) 51-40(39-50-52(46,47)49-3 7-36-43(3,4)5)38-48-41(44 )34-32-30-28-26-24-22-19- 17-15-13-11-9-7-2/h20-21, 40H,6-19,22-39H2,1-5H3,(H ,46,47)/t40-/m1/s1; BOJPVJHVFVFGBS-RRHRGVEJSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC C[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC C[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CC CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C )(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C) (C)C)OC(=O)CCCCCCCC=CCCCCCCCC |
[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate |
| 30682 | K9H CHEMBL492471 ZINC000049878385 |
8 | C17 H31 N O7 P2 | InChI=1S/C17H31NO7P2/c1-2 -3-4-5-6-7-8-9-10-25-16-1 1-15(13-18-14-16)12-17(26 (19,20)21)27(22,23)24/h11 ,13-14,17H,2-10,12H2,1H3, (H2,19,20,21)(H2,22,23,24 ); CXNUSEYMNGPVLV-UHFFFAOYSA-N |
CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)( O)=O)c1; O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OC CCCCCCCCC)c1; CCCCCCCCCCOc1cc(cnc1)CC(P( =O)(O)O)P(=O)(O)O |
{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid) |
| 30683 | K9I | 1 | C26 H40 O7 | InChI=1S/C26H40O7/c1-6-17 (15-27)10-16(2)22-13-20(3 2-5)14-23(29)26(3,4)19-9- 7-8-18(11-19)12-21(28)24( 30)25(31)33-22/h7-11,17,2 0-24,27-30H,6,12-15H2,1-5 H3/b16-10-/t17-,20-,21-,2 2+,23+,24+/m1/s1; QQBSDIIBIDGOMZ-GJULWDICSA-N |
CCC(CO)C=C(C)C1CC(CC(C(c2cccc(c2)CC(C(C( =O)O1)O)O)(C)C)O)OC; CC[C@@H](CO)/C=C(/C )\[C@@H]1C[C@H](C[C@@H](C(c2cccc(c2)C[C@ H]([C@@H](C(=O)O1)O)O)(C)C)O)OC; CC[C@@H ](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C) (C)c2cccc(C[C@@H](O)[C@H](O)C(=O)O1)c2)O C; CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C( C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC |
(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one |
| 30684 | K9J | 1 | C29 H38 N6 O3 | InChI=1S/C29H38N6O3/c1-5- 27(37)33-12-14-34(15-13-3 3)28-24-10-11-35(26-17-22 (36)16-21-8-6-7-9-23(21)2 6)19-25(24)30-29(31-28)38 -20(2)18-32(3)4/h6-9,16-1 7,20,36H,5,10-15,18-19H2, 1-4H3/t20-/m1/s1; XWVXFKORKNADOR-HXUWFJFHSA-N |
CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN (C)C)CN(CC3)c4cc(cc5c4cccc5)O; CCC(=O)N1 CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23 )c4cc(O)cc5ccccc45; CCC(=O)N1CCN(CC1)c2n c(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5c cccc45; c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N 2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O; CCC(= O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(C C3)c4cc(cc5c4cccc5)O |
1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
| 30685 | K9K | 3 | C19 H27 B N3 O5 | InChI=1S/C19H27BN3O5/c21- 8-9-22-14-6-4-12(5-7-14)1 0-17-23-16-11-13-2-1-3-15 (19(24)25)18(13)28-20(16, 26)27-17/h1-3,12,14,16,22 ,26H,4-11,21H2,(H,24,25)/ q-1/t12-,14-,16-,20-/m0/s 1; SXCHFKLXJGSRKQ-DXJCSPRDSA-N |
NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C( O)=O)c4O[B-]3(O)O2; NCCN[C@@H]1CC[C@H](C C1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O) O2; [B-]12([C@H](Cc3cccc(c3O1)C(=O)O)N=C (O2)CC4CCC(CC4)NCCN)O; [B-]12(C(Cc3cccc( c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O |
(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide |
| 30686 | K9L CHEMBL3547162 ZINC000263620340 |
2 | C19 H20 F N5 | InChI=1S/C19H20FN5/c20-16 -3-1-2-14(11-16)10-15-12- 18(15)22-6-4-17-5-7-23-19 (24-17)25-9-8-21-13-25/h1 -3,5,7-9,11,13,15,18,22H, 4,6,10,12H2/t15-,18-/m0/s 1; CYEVFFVOLRMDHH-YJBOKZPZSA-N |
Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4 )c1; Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccn c3; c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4cc nc4; c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3cc nc(n3)n4ccnc4; Fc1cccc(C[C@H]2C[C@@H]2NC Cc3ccnc(n3)n4ccnc4)c1 |
(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine |
| 30687 | K9M | 1 | C24 H27 N5 O | InChI=1S/C24H27N5O/c1-2-2 3(30)27-12-14-28(15-13-27 )24-20-10-11-29(16-21(20) 25-17-26-24)22-9-5-7-18-6 -3-4-8-19(18)22/h3-9,17H, 2,10-16H2,1H3; XUTSLHHFLGGLJU-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4ccc c5c4cccc5; CCC(=O)N1CCN(CC1)c2ncnc3CN(CC c23)c4cccc5ccccc45; c5c(N2Cc3ncnc(N1CCN( CC1)C(=O)CC)c3CC2)c4ccccc4cc5 |
1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
| 30688 | K9N ZINC000040477838 |
1 | C10 H14 N2 O S | InChI=1S/C10H14N2OS/c1-7- 6-14-9(12-7)5-11-10(13)8- 3-2-4-8/h6,8H,2-5H2,1H3,( H,11,13); YMWFZAPJPMKMSQ-UHFFFAOYSA-N |
Cc1csc(n1)CNC(=O)C2CCC2; Cc1csc(CNC(=O)C 2CCC2)n1; O=C(NCc1nc(C)cs1)C1CCC1 |
N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide |
| 30689 | K9O | 4 | C21 H20 Cl N5 O | InChI=1S/C21H20ClN5O/c1-1 3(2)12-27-19(16(22)11-23- 27)21(28)24-15-8-9-17-18( 10-15)26-20(25-17)14-6-4- 3-5-7-14/h3-11,13H,12H2,1 -2H3,(H,24,28)(H,25,26); WUTXTLLQXHZSAP-UHFFFAOYSA-N |
Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1 )c1ccccc1; CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2cc c3c(c2)[nH]c(n3)c4ccccc4; CC(C)Cn1ncc(Cl )c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4 |
4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide |
| 30690 | K9P ZINC000263620996 |
7 | C19 H23 N O2 | InChI=1S/C19H23NO2/c1-3-4 -5-10-18(22)20-12-13(2)19 -15-9-7-6-8-14(15)17(21)1 1-16(19)20/h6-9,11,13,21H ,3-5,10,12H2,1-2H3/t13-/m 1/s1; RUAITRBXVQXTLB-CYBMUJFWSA-N |
CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C; CCC CCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23; CCC CCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C; CC CCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23 |
1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one |
| 30691 | K9Q | 2 | C20 H25 N3 O2 | InChI=1S/C20H25N3O2/c21-1 2-17(23-20(25)19-11-18(24 )13-22-19)10-14-6-8-16(9- 7-14)15-4-2-1-3-5-15/h1-9 ,17-19,22,24H,10-13,21H2, (H,23,25)/t17-,18+,19-/m0 /s1; WUFQVJYTXQDLCX-OTWHNJEPSA-N |
NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[ CH](O)CN3; NC[C@H](Cc1ccc(cc1)c2ccccc2)N C(=O)[C@@H]3C[C@@H](O)CN3; c1ccc(cc1)c2c cc(cc2)CC(CN)NC(=O)C3CC(CN3)O; c1ccc(cc1 )c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H ](CN3)O |
(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 30692 | K9R | 2 | C23 H29 N3 O4 S3 | InChI=1S/C23H29N3O4S3/c27 -17-8-15(22(29)20(17)14-6 -12(9-31)5-13(7-14)10-32) 24-19(28)4-2-1-3-18-21-16 (11-33-18)25-23(30)26-21/ h5-7,15-16,18,20-21,31-32 H,1-4,8-11H2,(H,24,28)(H2 ,25,26,30)/t15-,16+,18+,2 0+,21+/m1/s1; UYYZXEJGUBQKBA-JSCGBJRHSA-N |
c1c(cc(cc1CS)[C@H]2C(=O)C[C@H](C2=O)NC(= O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CS ; c1c(cc(cc1CS)C2C(=O)CC(C2=O)NC(=O)CCCC C3C4C(CS3)NC(=O)N4)CS; SCc1cc(CS)cc(c1)[ C@H]2C(=O)C[C@@H](NC(=O)CCCC[C@@H]3SC[C@ @H]4NC(=O)N[C@H]34)C2=O; SCc1cc(CS)cc(c1 )[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4N C(=O)N[CH]34)C2=O |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide |
| 30693 | K9S CHEMBL1922273 ZINC000000158714 |
1 | C9 H9 N S | InChI=1S/C9H9NS/c10-5-7-6 -11-9-4-2-1-3-8(7)9/h1-4, 6H,5,10H2; WHTPXNOFEHTZAD-UHFFFAOYSA-N |
NCc1csc2ccccc12; c1ccc2c(c1)c(cs2)CN; s2 c1ccccc1c(c2)CN |
1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE |
| 30694 | K9T CHEMBL4596287 |
2 | C21 H23 N4 O7 P S2 | InChI=1S/C21H23N4O7PS2/c1 -21(2,3)35(29,30)19-9-14- 15(10-17(19)31-6-7-32-33( 26,27)28)22-11-23-20(14)2 5-13-4-5-18-16(8-13)24-12 -34-18/h4-5,8-12H,6-7H2,1 -3H3,(H,22,23,25)(H2,26,2 7,28); MJLYDVMFNHZMLV-UHFFFAOYSA-N |
CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3 )ncnc2cc1OCCO[P](O)(O)=O; CC(C)(C)S(=O)( =O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c (c3)ncs4 |
2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate |
| 30695 | K9U CHEMBL5563562 |
2 | C24 H21 Cl2 F3 N4 O3 | InChI=1S/C24H21Cl2F3N4O3/ c25-17-6-5-14(11-18(17)26 )32-9-10-33(20(13-32)22(3 5)30-8-7-24(27,28)29)23(3 6)16-12-21(34)31-19-4-2-1 -3-15(16)19/h1-6,11-12,20 H,7-10,13H2,(H,30,35)(H,3 1,34)/t20-/m0/s1; QFILEVBXLNLABP-FQEVSTJZSA-N |
c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@H] 3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl; c1cc c2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3C(=O)NC CC(F)(F)F)c4ccc(c(c4)Cl)Cl; FC(F)(F)CCNC (=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23 )c4ccc(Cl)c(Cl)c4; FC(F)(F)CCNC(=O)[C@@H ]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc( Cl)c(Cl)c4 |
(2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide |
| 30696 | K9V | 1 | C23 H28 F2 N2 O2 | InChI=1S/C23H28F2N2O2/c24 -21-9-4-10-22(25)20(21)16 -29-19-13-11-18(12-14-19) 27-23(28)26-15-5-8-17-6-2 -1-3-7-17/h1-4,6-7,9-10,1 8-19H,5,8,11-16H2,(H2,26, 27,28)/t18-,19+; YXIUOVJEXYHABJ-KDURUIRLSA-N |
c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F )cc3; Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(= O)NCCCc3ccccc3; Fc1cccc(F)c1CO[C@@H]2CC[ C@@H](CC2)NC(=O)NCCCc3ccccc3; c1ccc(cc1) CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F |
N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea |
| 30697 | K9W | 3 | C21 H24 N4 O | InChI=1S/C21H24N4O/c22-13 -16-5-9-18(10-6-16)17-7-3 -15(4-8-17)12-19(14-23)25 -21(26)20-2-1-11-24-20/h3 -10,19-20,24H,1-2,11-12,1 4,23H2,(H,25,26)/t19-,20- /m0/s1; NVHUWMJPJVDTBQ-PMACEKPBSA-N |
NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C H]3CCCN3; NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C #N)NC(=O)[C@@H]3CCCN3; c1cc(ccc1CC(CN)NC (=O)C2CCCN2)c3ccc(cc3)C#N; c1cc(ccc1C[C@ @H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N |
(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide |
| 30698 | K9X | 4 | C18 H15 Br N6 O | InChI=1S/C18H15BrN6O/c1-1 1-15(19)16(24(2)23-11)17( 26)21-14-8-9-25-10-13(20- 18(25)22-14)12-6-4-3-5-7- 12/h3-10H,1-2H3,(H,20,21, 22,26); WSHVMTZVYFWBGT-UHFFFAOYSA-N |
Cn1nc(C)c(Br)c1C(=O)Nc2ccn3cc(nc3n2)c4cc ccc4; Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2 )c4ccccc4)Br; Brc1c(C(=O)Nc2ccn3cc(nc3n2 )c2ccccc2)n(C)nc1C |
4-bromo-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide |
| 30699 | K9Y CHEMBL2425144 ZINC000034783328 |
1 | C26 H27 N9 O | InChI=1S/C26H27N9O/c1-16- 5-9-19(10-6-16)35-21(13-2 0(33-35)26(2,3)4)32-25(36 )31-17-7-11-18(12-8-17)34 -15-30-22-23(27)28-14-29- 24(22)34/h5-15H,1-4H3,(H2 ,27,28,29)(H2,31,32,36); INQBVHWEOAKYED-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cn c5c(N)ncnc45)C(C)(C)C; Cc1ccc(cc1)n2c(cc (n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4nc nc5N; O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc 5cc(nn5c4ccc(cc4)C)C(C)(C)C |
1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea |
| 30700 | K9Z | 3 | C21 H24 N4 O2 | InChI=1S/C21H24N4O2/c22-1 1-15-3-7-17(8-4-15)16-5-1 -14(2-6-16)9-18(12-23)25- 21(27)20-10-19(26)13-24-2 0/h1-8,18-20,24,26H,9-10, 12-13,23H2,(H,25,27)/t18- ,19-,20-/m0/s1; SNHLARAYZCCABX-UFYCRDLUSA-N |
NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C H]3C[CH](O)CN3; c1cc(ccc1CC(CN)NC(=O)C2C C(CN2)O)c3ccc(cc3)C#N; NC[C@H](Cc1ccc(cc 1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN 3; c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@ @H](CN2)O)c3ccc(cc3)C#N |
(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 30701 | KA0 ZINC000058172512 |
1 | C18 H21 N5 O3 | InChI=1S/C18H21N5O3/c1-18 (2,3)23-15-12(8-19-23)16( 24)21-17(20-15)22(4)9-11- 5-6-13-14(7-11)26-10-25-1 3/h5-8H,9-10H2,1-4H3,(H,2 0,21,24); HNJXZNHWBQNLOM-UHFFFAOYSA-N |
CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc 4c(c3)OCO4; CN(Cc1ccc2OCOc2c1)C3=Nc4n(nc c4C(=O)N3)C(C)(C)C |
6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one |
| 30702 | KA2 CHEMBL4514780 ZINC000205398491 |
2 | C21 H22 N4 O4 S2 | InChI=1S/C21H22N4O4S2/c1- 21(2,3)31(27,28)19-9-14-1 5(10-17(19)29-7-6-26)22-1 1-23-20(14)25-13-4-5-18-1 6(8-13)24-12-30-18/h4-5,8 -12,26H,6-7H2,1-3H3,(H,22 ,23,25); UHDOJINBFLDQJM-UHFFFAOYSA-N |
CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3 )ncnc2cc1OCCO; CC(C)(C)S(=O)(=O)c1cc2c(c c1OCCO)ncnc2Nc3ccc4c(c3)ncs4 |
2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol |
| 30703 | KA3 ZINC000069455577 |
1 | C11 H20 N2 O2 | InChI=1S/C11H20N2O2/c1-15 -10-4-6-13(7-5-10)11(14)1 2-8-9-2-3-9/h9-10H,2-8H2, 1H3,(H,12,14); WCMIDDIKVJWNCW-UHFFFAOYSA-N |
COC1CCN(CC1)C(=O)NCC2CC2; O=C(NCC1CC1)N1 CCC(OC)CC1 |
N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide |
| 30704 | KA4 | 1 | C19 H12 Cl2 F2 N4 O3 S | InChI=1S/C19H12Cl2F2N4O3S /c20-12-5-11(9-28)17(21)1 6(6-12)31(29,30)27-15-4-3 -14(22)13(18(15)23)2-1-10 -7-25-19(24)26-8-10/h3-8, 27-28H,9H2,(H2,24,25,26); VJXAWOQPYMAEFQ-UHFFFAOYSA-N |
c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl) F)C#Cc3cnc(nc3)N)F; Nc1ncc(cn1)C#Cc2c(F) ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F; Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc (c3)Cl)CO)(=O)=O)F |
N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide |
| 30705 | KA5 CHEMBL138060 ZINC000003814851 |
2 | C17 H18 Cl N5 O2 | InChI=1S/C17H18ClN5O2/c1- 24-10-3-6-13(25-2)9(7-10) 8-21-12-5-4-11-14(15(12)1 8)16(19)23-17(20)22-11/h3 -7,21H,8H2,1-2H3,(H4,19,2 0,22,23); ZQYDKYDSKVGDJP-UHFFFAOYSA-N |
Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC; COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N) OC; COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2C l)c1 |
5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine |
| 30706 | KA6 | 4 | C20 H24 N8 O3 | InChI=1S/C20H24N8O3/c1-25 -17(15(13-21-25)19(30)26- 8-10-31-11-9-26)18(29)22- 14-4-7-28-16(12-14)23-20( 24-28)27-5-2-3-6-27/h4,7, 12-13H,2-3,5-6,8-11H2,1H3 ,(H,22,29); CYTHALBFRRATMJ-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c 3)nc(n4)N5CCCC5; O=C(c1cnn(C)c1C(=O)Nc1c c2nc(nn2cc1)N1CCCC1)N1CCOCC1; Cn1ncc(C(= O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC 5 |
1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 30707 | KA7 | 1 | C18 H12 Cl F2 N5 O3 S | InChI=1S/C18H12ClF2N5O3S/ c1-29-17-15(6-11(19)9-23- 17)30(27,28)26-14-5-4-13( 20)12(16(14)21)3-2-10-7-2 4-18(22)25-8-10/h4-9,26H, 1H3,(H2,22,24,25); JGHVXJKGYJYWOP-UHFFFAOYSA-N |
c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cn c3OC)Cl)(=O)=O)F; COc1c(cc(cn1)Cl)S(=O)( =O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F; COc1nc c(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N )nc3)c2F |
N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide |
| 30708 | KA8 | 2 | C21 H23 F N4 O | InChI=1S/C21H23FN4O/c22-1 8-10-20(25-13-18)21(27)26 -19(12-24)9-14-1-5-16(6-2 -14)17-7-3-15(11-23)4-8-1 7/h1-8,18-20,25H,9-10,12- 13,24H2,(H,26,27)/t18-,19 -,20-/m0/s1; RGWNXQWTRNJRSW-UFYCRDLUSA-N |
c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H] (CN2)F)c3ccc(cc3)C#N; NC[CH](Cc1ccc(cc1) c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3; c1 cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3) C#N; NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC (=O)[C@@H]3C[C@H](F)CN3 |
(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 30709 | KA9 CHEMBL4581204 ZINC000006794088 |
1 | C20 H19 N5 O S | InChI=1S/C20H19N5OS/c1-24 -16-9-8-15(10-17(16)25(2) 20(24)26)23-18-11-19(22-1 3-21-18)27-12-14-6-4-3-5- 7-14/h3-11,13H,12H2,1-2H3 ,(H,21,22,23); UFPZSUZTGMULLK-UHFFFAOYSA-N |
CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)c cc12; CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)SC c4ccccc4 |
1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one |
| 30710 | KAA CHEMBL1163083 ZINC000040956727 |
30 | C16 H26 N8 O7 S | InChI=1S/C16H26N8O7S/c17- 4-2-1-3-8(18)15(27)23-32( 28,29)30-5-9-11(25)12(26) 16(31-9)24-7-22-10-13(19) 20-6-21-14(10)24/h6-9,11- 12,16,25-26H,1-5,17-18H2, (H,23,27)(H2,19,20,21)/t8 -,9+,11+,12+,16+/m0/s1; NARKTLKJPPMFJF-LEJQEAHTSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COS(=O)(=O)NC(=O)[C@H](CCCCN)N)O) O)N; NCCCC[CH](N)C(=O)N[S](=O)(=O)OC[CH] 1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N CCCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O =C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O )C3O)C(N)CCCCN; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)COS(=O)(=O)NC(=O)C(CCCCN)N)O)O)N |
5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE; 5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE |
| 30711 | KAB DB03616 ZINC000263621247 |
3 | C48 H75 N5 O14 | InChI=1S/C48H75N5O14/c1-2 7-19-33(66-48(49)58)21-43 (57)67-41(22-40(60-9)28(2 )15-16-37(55)30(4)44(61-1 0)29(3)17-18-53(7)26-54)3 2(6)39(59-8)13-12-14-42-5 0-35(24-63-42)46-52-36(25 -65-46)47-51-34(23-64-47) 45(62-11)31(5)38(56)20-27 /h12,14,17-18,23-25,27-33 ,38-41,44-45,48,54,56,58H ,13,15-16,19-22,26,49H2,1 -11H3/b14-12+,18-17+/t27- ,28-,29+,30-,31-,32+,33-, 38-,39-,40-,41-,44+,45+,4 8+/m0/s1; XYKNXOJYKRVXBX-ZAUPHERQSA-N |
C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H] (C\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@@ H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C @@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C= C\N(C)CO)OC)OC)O[C@H](N)O; CC1CC(CC(=O)O C(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C (C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C( C(C)C=CN(C)CO)OC)OC)OC(N)O; O=C(C(C)C(OC )C(\C=C\N(C)CO)C)CCC(C)C(OC)CC4OC(=O)CC( OC(O)N)CC(C)CC(O)C(C)C(OC)c1nc(oc1)c2nc( oc2)c3nc(oc3)C=CCC(OC)C4C; CO[CH]1CC=Cc2 occ(n2)c3occ(n3)c4occ(n4)[CH](OC)[CH](C) [CH](O)C[CH](C)C[CH](CC(=O)O[CH](C[CH](O C)[CH](C)CCC(=O)[CH](C)[CH](OC)[CH](C)C= CN(C)CO)[CH]1C)O[CH](N)O; CO[C@H]1C/C=C/ c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@ H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[ C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C) [C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[ C@H](N)O |
KABIRAMIDE C |
| 30712 | KAC CHEMBL122303 ZINC000002008743 |
0 | C11 H13 N O3 | InChI=1S/C11H13NO3/c13-10 (14)7-4-8-12-11(15)9-5-2- 1-3-6-9/h1-3,5-6H,4,7-8H2 ,(H,12,15)(H,13,14); BOZHPKGNNJPZKV-UHFFFAOYSA-N |
O=C(NCCCC(=O)O)c1ccccc1; c1ccc(cc1)C(=O) NCCCC(=O)O; OC(=O)CCCNC(=O)c1ccccc1 |
4-(benzoylamino)butanoic acid |
| 30713 | KAE | 2 | C25 H26 Cl2 N4 O3 | InChI=1S/C25H26Cl2N4O3/c2 6-21-6-5-17(13-22(21)27)3 0-7-8-31(18(16-30)15-29-9 -11-34-12-10-29)25(33)20- 14-24(32)28-23-4-2-1-3-19 (20)23/h1-6,13-14,18H,7-1 2,15-16H2,(H,28,32)/t18-/ m0/s1; LBLGMVCPRZTJIF-SFHVURJKSA-N |
Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C( =O)C4=CC(=O)Nc5ccccc45; c1ccc2c(c1)C(=CC (=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c 5)Cl)Cl; c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3C CN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl; C lc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C (=O)C4=CC(=O)Nc5ccccc45 |
4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one |
| 30714 | KAF ZINC000024965020 |
1 | C28 H30 N2 O6 | InChI=1S/C28H30N2O6/c31-2 5(29-23(27(33)34)18-20-10 -4-1-5-11-20)16-17-28(35, 36)24(19-21-12-6-2-7-13-2 1)30-26(32)22-14-8-3-9-15 -22/h1-15,23-24,35-36H,16 -19H2,(H,29,31)(H,30,32)( H,33,34)/t23-,24-/m0/s1; XSYPPQBCHNRTIT-ZEQRLZLVSA-N |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H] (Cc2ccccc2)NC(=O)c3ccccc3)(O)O; OC(=O)[C H](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2cccc c2)NC(=O)c3ccccc3; OC(=O)[C@H](Cc1ccccc1 )NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3 ccccc3; O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c 1ccccc1)Cc2ccccc2)Cc3ccccc3; c1ccc(cc1)C C(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3c cccc3)(O)O |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine |
| 30715 | KAG ZINC000058650174 |
0 | C14 H20 N5 O8 P | InChI=1S/C14H20N5O8P/c1-7 (2-3-20)16-14-17-12-11(13 (22)18-14)15-6-19(12)10-4 -8(21)9(27-10)5-26-28(23, 24)25/h3,6-10,21H,2,4-5H2 ,1H3,(H2,23,24,25)(H2,16, 17,18,22)/t7-,8-,9+,10+/m 0/s1; LLZCTKFQBACUDS-AXTSPUMRSA-N |
C[C@@H](CC=O)NC1=Nc2n(cnc2C(=O)N1)[C@H]3 C[C@H](O)[C@@H](CO[P](O)(O)=O)O3; C[CH]( CC=O)NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[ CH](CO[P](O)(O)=O)O3; O=CCC(NC3=Nc1c(ncn 1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3)C; CC(C C=O)NC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O )C(=O)N1; C[C@@H](CC=O)NC1=Nc2c(ncn2[C@H ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1 |
2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOSPHATE |
| 30716 | KAH | 1 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-4(7) 5(8)2-3-6(9)10/h4-5,8H,2- 3,7H2,1H3,(H,9,10)/t4-,5- /m1/s1; LUMVYMITQCJEGS-RFZPGFLSSA-N |
CC(C(CCC(=O)O)O)N; C[C@@H](N)[C@H](O)CCC (O)=O; C[C@H]([C@@H](CCC(=O)O)O)N; O=C(O )CCC(O)C(N)C; C[CH](N)[CH](O)CCC(O)=O |
5-AMINO-4-HYDROXYHEXANOIC ACID; 4-KETO-5-AMINO-HEXANOIC ACID |
| 30717 | KAI CHEMBL275040 DB21189 ZINC000003995575 |
87 | C10 H15 N O4 | InChI=1S/C10H15NO4/c1-5(2 )7-4-11-9(10(14)15)6(7)3- 8(12)13/h6-7,9,11H,1,3-4H 2,2H3,(H,12,13)(H,14,15)/ t6-,7+,9-/m0/s1; VLSMHEGGTFMBBZ-OOZYFLPDSA-N |
CC(=C)C1CNC(C1CC(=O)O)C(=O)O; CC(=C)[CH] 1CN[CH]([CH]1CC(O)=O)C(O)=O; O=C(O)C1NCC (\C(=C)C)C1CC(=O)O; CC(=C)[C@H]1CN[C@@H] ([C@H]1CC(=O)O)C(=O)O; CC(=C)[C@H]1CN[C@ @H]([C@H]1CC(O)=O)C(O)=O |
3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE; KAINATE |
| 30718 | KAK ZINC000013517233 |
0 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 10-13-7-6(8(17)14-10)12-3 -15(7)9-5(16)1-4(22-9)2-2 1-23(18,19)20/h3-5,9,16H, 1-2H2,(H2,18,19,20)(H3,11 ,13,14,17)/t4-,5+,9+/m0/s 1; FDFODSATEZEUMJ-OBXARNEKSA-N |
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O )=O)C[C@H]3O)c2N1; c1nc2c(n1C3C(CC(O3)CO P(=O)(O)O)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn ([CH]3O[CH](CO[P](O)(O)=O)C[CH]3O)c2N1; c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)COP(=O)( O)O)O)NC(=NC2=O)N |
3'-deoxy-guanosine-5'-monophosphate |
| 30719 | KAL | 8 | C30 H48 N2 O7 | InChI=1S/C30H48N2O7/c1-20 (14-22(3)15-23(4)17-28(35 )36)12-10-8-7-9-11-13-21( 2)16-26(33)18-27(34)19-32 -29(37)24(5)25(6)39-30(31 )38/h7-9,11,17,21-22,24-2 5,27,34H,1,10,12-16,18-19 H2,2-6H3,(H2,31,38)(H,32, 37)(H,35,36)/b8-7-,11-9+, 23-17+/t21-,22+,24+,25+,2 7+/m0/s1; GENAAYFYLGYPIQ-DPTWSAQQSA-N |
C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(= C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C) [C@@H](C)OC(=O)N)O; C[CH](CC=CC=CCCC(=C) C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC( =O)[CH](C)[CH](C)OC(N)=O; CC(CC=CC=CCCC( =C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C( C)C(C)OC(=O)N)O; C[C@@H](C\C=C\C=C/CCC(= C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H ](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O |
Kalimantacin; batumin |
| 30720 | KAM DB03160 ZINC000005930319 |
1 | C17 H27 N2 O8 P | InChI=1S/C17H27N2O8P/c1-1 1(15(20)6-4-3-5-7-16(21)2 2)19-9-14-13(10-27-28(24, 25)26)8-18-12(2)17(14)23/ h8,11,19,23H,3-7,9-10H2,1 -2H3,(H,21,22)(H2,24,25,2 6)/t11-/m0/s1; YXEXNGWPUWJMIT-NSHDSACASA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCC CC(=O)O)O; O=C(O)CCCCCC(=O)C(NCc1c(cnc(c 1O)C)COP(=O)(O)O)C; Cc1c(c(c(cn1)COP(=O) (O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O; C[C@ H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CC CCCC(O)=O; C[CH](NCc1c(O)c(C)ncc1CO[P](O )(O)=O)C(=O)CCCCCC(O)=O |
N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]; N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPHATE |
| 30721 | KAN CHEMBL1384 DB01172 ZINC000008214590 |
86 | C18 H36 N4 O11 | InChI=1S/C18H36N4O11/c19- 2-6-10(25)12(27)13(28)18( 30-6)33-16-5(21)1-4(20)15 (14(16)29)32-17-11(26)8(2 2)9(24)7(3-23)31-17/h4-18 ,23-29H,1-3,19-22H2/t4-,5 +,6-,7-,8+,9-,10-,11-,12+ ,13-,14-,15+,16-,17-,18-/ m1/s1; SBUJHOSQTJFQJX-NOAMYHISSA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2 O)[CH](O)[CH](O)[CH]1O; NC[C@H]1O[C@H](O [C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O [C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2 O)[C@H](O)[C@@H](O)[C@@H]1O; O(C2C(O)C(O C1OC(CN)C(O)C(O)C1O)C(N)CC2N)C3OC(C(O)C( N)C3O)CO; C1[C@H]([C@@H]([C@H]([C@@H]([C @H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]( O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H ]([C@H](O3)CO)O)N)O)N; C1C(C(C(C(C1N)OC2 C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O )N)O)N |
KANAMYCIN A |
| 30722 | KAO CHEMBL2425156 ZINC000095921129 |
2 | C26 H27 N5 O | InChI=1S/C26H27N5O/c1-18- 7-13-22(14-8-18)31-24(16- 23(30-31)26(2,3)4)29-25(3 2)28-21-11-9-19(10-12-21) 20-6-5-15-27-17-20/h5-17H ,1-4H3,(H2,28,29,32); JMQOIKOCLOMDPW-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cc cnc4)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C) (C)C)NC(=O)Nc3ccc(cc3)c4cccnc4; O=C(Nc2c cc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C )(C)C |
1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea |
| 30723 | KAP DB02274 ZINC000001532843 |
22 | C9 H17 N O3 | InChI=1S/C9H17NO3/c1-7(10 )8(11)5-3-2-4-6-9(12)13/h 7H,2-6,10H2,1H3,(H,12,13) /t7-/m0/s1; GUAHPAJOXVYFON-ZETCQYMHSA-N |
O=C(CCCCCC(=O)O)C(N)C; C[C@@H](C(=O)CCCC CC(=O)O)N; CC(C(=O)CCCCCC(=O)O)N; C[CH]( N)C(=O)CCCCCC(O)=O; C[C@H](N)C(=O)CCCCCC (O)=O |
7-KETO-8-AMINOPELARGONIC ACID |
| 30724 | KAQ | 2 | C22 H26 N4 O S | InChI=1S/C22H26N4OS/c1-28 -20-11-21(25-14-20)22(27) 26-19(13-24)10-15-2-6-17( 7-3-15)18-8-4-16(12-23)5- 9-18/h2-9,19-21,25H,10-11 ,13-14,24H2,1H3,(H,26,27) /t19-,20-,21-/m0/s1; BNJRFAPLBXBIIM-ACRUOGEOSA-N |
CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc 2)c3ccc(cc3)C#N; CSC1CC(NC1)C(=O)NC(Cc2c cc(cc2)c3ccc(cc3)C#N)CN; CS[C@H]1C[C@H]( NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C# N)CN; CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](C N)Cc2ccc(cc2)c3ccc(cc3)C#N |
(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide |
| 30725 | KAR DB02868 ZINC000098209070 |
1 | C46 H56 Cl N5 O7 | InChI=1S/C46H56ClN5O7/c1- 6-42-14-10-17-51-19-15-44 (37(42)51)31-21-32(35(57- 4)22-34(31)49(3)38(44)46( 26-42)39(53)52(20-16-47)4 1(55)59-46)45(40(54)58-5) 24-28-23-43(56,7-2)27-50( 25-28)18-13-30-29-11-8-9- 12-33(29)48-36(30)45/h8-1 2,14,21-22,28,37-38,48,56 H,6-7,13,15-20,23-27H2,1- 5H3/t28-,37-,38+,42-,43-, 44+,45-,46+/m0/s1; NUXKIZBEPYVRKP-RWBWKAGLSA-N |
CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C ](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C]8 (C[C]9(CC)C=CCN%10CC[C]67[CH]9%10)OC(=O) N(CCCl)C8=O)C1; CC[C@]1(O)C[C@@H]2CN(CCc 3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6 c(cc5OC)N(C)[C@H]7[C@@]8(C[C@]9(CC)C=CCN %10CC[C@]67[C@H]9%10)OC(=O)N(CCCl)C8=O)C 1; O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC )CC(C3)C4)c%10cc6c(N(C7C5(OC(=O)N(C5=O)C CCl)CC9(C=CCN8CCC67C89)CC)C)cc%10OC; CCC 1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5c c6c(cc5OC)N(C7C68CCN9C8C(CC71C(=O)N(C(=O )O1)CCCl)(C=CC9)CC)C)C(=O)OC)O; CC[C@@]1 (C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@]( C2)C1)(c5cc6c(cc5OC)[N@]([C@@H]7[C@]68CC [N@]9[C@H]8[C@](C[C@]71C(=O)N(C(=O)O1)CC Cl)(C=CC9)CC)C)C(=O)OC)O |
3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDINO-4-DEACETOXY-VINBLASTINE |
| 30726 | KAS | 4 | C10 H11 B N3 O7 P | InChI=1S/C10H11BN3O7P/c15 -10(16)8-3-1-2-7(4-8)9-5- 14(13-12-9)6-11(17)21-22( 18,19)20/h1-5,17H,6H2,(H, 15,16)(H2,18,19,20); HJSPORKXLABRNX-UHFFFAOYSA-N |
OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O ; B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O) (O)O; OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P] (O)(O)=O |
3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid |
| 30727 | KAT | 1 | C13 H15 N5 O | InChI=1S/C13H15N5O/c19-13 (18-7-6-14-15-18)17-10-8- 16(9-11-17)12-4-2-1-3-5-1 2/h1-7H,8-11H2; ILKSIXGCKDCMDG-UHFFFAOYSA-N |
O=C(N1CCN(CC1)c2ccccc2)n3ccnn3; c1ccc(cc 1)N2CCN(CC2)C(=O)n3ccnn3; C1N(CCN(C1)C(n 2ccnn2)=O)c3ccccc3 |
(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
| 30728 | KAU | 4 | C19 H19 Cl N6 O | InChI=1S/C19H19ClN6O/c1-2 5-12-16(13-4-7-21-8-5-13) 18(24-25)19(27)23-15-6-9- 26(11-15)17-3-2-14(20)10- 22-17/h2-5,7-8,10,12,15H, 6,9,11H2,1H3,(H,23,27)/t1 5-/m1/s1; YRJORQQDPLPVBU-OAHLLOKOSA-N |
Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c 4ccncc4; Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3 CCN(C3)c4ccc(Cl)cn4; O=C(NC1CCN(C1)c1ccc (Cl)cn1)c1nn(C)cc1c1ccncc1; Cn1cc(c(n1)C (=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4 ; Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C 3)c4ccc(Cl)cn4 |
N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide |
| 30729 | KAV | 2 | C23 H19 F3 N6 O2 | InChI=1S/C23H19F3N6O2/c1- 32-18-9-8-16(34-20-11-19( 27-12-28-20)31-21(33)13-2 -3-13)10-17(18)30-22(32)2 9-15-6-4-14(5-7-15)23(24, 25)26/h4-13H,2-3H2,1H3,(H ,29,30)(H,27,28,31,33); YGSUBARKRPZWKJ-UHFFFAOYSA-N |
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC( =O)C5CC5)ncn4)ccc13; Cn1c2ccc(cc2nc1Nc3c cc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5; c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc( NC(C2CC2)=O)ncn3)cc4)n5 |
N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide |
| 30730 | KAW ZINC000024965023 |
1 | C30 H31 N3 O6 | InChI=1S/C30H31N3O6/c34-2 7(32-25(29(36)37)18-22-19 -31-24-14-8-7-13-23(22)24 )15-16-30(38,39)26(17-20- 9-3-1-4-10-20)33-28(35)21 -11-5-2-6-12-21/h1-14,19, 25-26,31,38-39H,15-18H2,( H,32,34)(H,33,35)(H,36,37 )/t25-,26-/m0/s1; YDVCMWDLPUDBQG-UIOOFZCWSA-N |
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC( O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4; O=C (c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC( C(=O)O)Cc4c3ccccc3nc4; c1ccc(cc1)C[C@@H] (C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O )O)(O)O)NC(=O)c4ccccc4; OC(=O)[CH](Cc1c[ nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3cccc c3)NC(=O)c4ccccc4; c1ccc(cc1)CC(C(CCC(=O )NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O) c4ccccc4 |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan |
| 30731 | KAX | 1 | C21 H25 F N10 O9 P2 | InChI=1S/C21H25FN10O9P2/c 22-14-10(31-7-29-15-18(23 )25-5-27-20(15)31)1-9-3-3 7-42(33,34)40-11-2-13(32- 8-30-16-19(24)26-6-28-21( 16)32)39-12(11)4-38-43(35 ,36)41-17(9)14/h5-14,17H, 1-4H2,(H,33,34)(H,35,36)( H2,23,25,27)(H2,24,26,28) /t9-,10-,11+,12-,13-,14+, 17-/m1/s1; GDZZWFCZGHMWGL-DRCAKWDSSA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@@H]4O[P](O)(=O )OC[C@H]5C[C@H]([C@H](F)[C@@H]5O[P](O)(= O)OC[C@H]4O3)n6cnc7c(N)ncnc67; c1nc(c2c( n1)n(cn2)C3CC4COP(=O)(OC5CC(OC5COP(=O)(O C4C3F)O)n6cnc7c6ncnc7N)O)N; c1nc(c2c(n1) n(cn2)[C@@H]3C[C@@H]4COP(=O)(O[C@H]5C[C@ @H](O[C@@H]5COP(=O)(O[C@H]4[C@H]3F)O)n6c nc7c6ncnc7N)O)N; Nc1ncnc2n(cnc12)[CH]3C[ CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5 O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67 |
9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
| 30732 | KAY CHEMBL571530 ZINC000000389681 |
2 | C9 H8 O4 | InChI=1S/C9H8O4/c1-5-2-3- 6(8(10)11)7(4-5)9(12)13/h 2-4H,1H3,(H,10,11)(H,12,1 3); CWJJAFQCTXFSTA-UHFFFAOYSA-N |
Cc1ccc(C(O)=O)c(c1)C(O)=O; C(c1cc(C)ccc1 C(O)=O)(O)=O; Cc1ccc(c(c1)C(=O)O)C(=O)O |
4-methylbenzene-1,2-dicarboxylic acid |
| 30733 | KAZ CHEMBL4790324 |
1 | C27 H29 N3 O3 | InChI=1S/C27H29N3O3/c1-29 -13-15-30(16-14-29)19-20- 9-11-21(12-10-20)22-6-4-7 -24(17-22)27(33)28-25-8-3 -2-5-23(25)18-26(31)32/h2 -12,17H,13-16,18-19H2,1H3 ,(H,28,33)(H,31,32); UTWXDNZWMQAUKL-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4 ccccc4CC(O)=O; CN1CCN(CC1)Cc2ccc(cc2)c3c ccc(c3)C(=O)Nc4ccccc4CC(=O)O |
2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid |
| 30734 | KB0 ZINC000165887396 |
1 | C22 H18 O2 | InChI=1S/C22H18O2/c1-14-1 1-18(24)12-21-19(14)13-20 (15-7-9-17(23)10-8-15)22( 21)16-5-3-2-4-6-16/h2-12, 23-24H,13H2,1H3; KXVQYSIZQKFFIZ-UHFFFAOYSA-N |
Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O; Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4 ; c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccc cc4)C |
2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol; KB095285 |
| 30735 | KB1 CHEMBL4518968 |
2 | C21 H26 F N7 O5 | InChI=1S/C21H26FN7O5/c22- 12-3-1-11(2-4-12)7-28(6-5 -13(23)21(32)33)8-14-16(3 0)17(31)20(34-14)29-10-27 -15-18(24)25-9-26-19(15)2 9/h1-4,9-10,13-14,16-17,2 0,30-31H,5-8,23H2,(H,32,3 3)(H2,24,25,26)/t13-,14+, 16+,17+,20+/m0/s1; UBYUMSGWGXUICY-SWQDORGXSA-N |
N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cn c3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O; N[C@@H ](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c nc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O; Nc1nc nc2n(cnc12)C3OC(C(C3O)O)CN(Cc4ccc(cc4)F) CCC(N)C(O)=O; c1cc(ccc1CN(CCC(C(=O)O)N)C C2C(C(C(O2)n3cnc4c3ncnc4N)O)O)F; c1cc(cc c1CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@ H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)F |
5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine |
| 30736 | KB2 ZINC000044681651 |
1 | C24 H33 N5 O | InChI=1S/C24H33N5O/c1-6-7 -10-22(18(4)30)29-16-23(2 7-28-29)24(5,17(2)3)26-15 -19-11-12-21-20(14-19)9-8 -13-25-21/h8-9,11-14,16-1 7,22,26H,6-7,10,15H2,1-5H 3/t22-,24-/m0/s1; XHOTUPQHXLRCJV-UPVQGACJSA-N |
CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C )NCc2ccc3c(c2)cccn3; CCCCC(C(=O)C)n1cc(n n1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3; CCCC[C @H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C (C)C)C(C)=O; CCCC[CH](n1cc(nn1)[C](C)(NC c2ccc3ncccc3c2)C(C)C)C(C)=O; O=C(C(n1nnc (c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C |
(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one |
| 30737 | KB3 ZINC000003638528 |
9 | C9 H9 N3 O2 | InChI=1S/C9H9N3O2/c1-13-7 -5-3-2-4-6(7)8-11-12-9(10 )14-8/h2-5H,1H3,(H2,10,12 ); HTILGWBWTPTFES-UHFFFAOYSA-N |
COc1ccccc1c2nnc(o2)N; COc1ccccc1c2oc(N)n n2; Nc1nnc(o1)c1ccccc1OC |
(5M)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine |
| 30738 | KB4 CHEMBL4520878 |
2 | C16 H12 Cl N5 O2 | InChI=1S/C16H12ClN5O2/c1- 24-9-4-5-12-11(7-9)19-13( 23)8-22(12)15-14-10(3-2-6 -18-14)20-16(17)21-15/h2- 7H,8H2,1H3,(H,19,23); LHARPASIDWIFEJ-UHFFFAOYSA-N |
COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3) Cl; n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3 )nc4Cl; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc 4cccnc34 |
4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
| 30739 | KB5 CHEMBL1720102 ZINC000018125321 |
1 | C5 H5 N5 S | InChI=1S/C5H5N5S/c6-3-2-4 (8-1-7-3)10-5(11)9-2/h1H, (H4,6,7,8,9,10,11); BHVOFCPOXNYVCE-UHFFFAOYSA-N |
c1nc(c2c(n1)[nH]c(n2)S)N; Nc1ncnc2[nH]c( S)nc12 |
6-azanyl-9~{H}-purine-8-thiol |
| 30740 | KB6 | 4 | C21 H17 F N2 O2 | InChI=1S/C21H17FN2O2/c1-1 4-19(24-21(26-14)15-6-8-1 8(22)9-7-15)10-11-25-20-1 2-16-4-2-3-5-17(16)13-23- 20/h2-9,12-13H,10-11H2,1H 3; FMBOBXXAORGVDA-UHFFFAOYSA-N |
Cc1c(nc(o1)c2ccc(cc2)F)CCOc3cc4ccccc4cn3 ; Fc1ccc(cc1)c1nc(CCOc2cc3ccccc3cn2)c(C) o1; Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)c c4 |
3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline |
| 30741 | KB7 | 1 | C13 H18 N6 O6 | InChI=1S/C13H18N6O6/c1-2- 15-13(23)24-3-5-7(20)8(21 )11(25-5)19-4-16-6-9(19)1 7-12(14)18-10(6)22/h4-5,7 -8,11,20-21H,2-3H2,1H3,(H ,15,23)(H3,14,17,18,22)/t 5-,7-,8-,11-/m1/s1; UQGAPQHFXCJSGR-IOSLPCCCSA-N |
CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N )O)O; CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H ](O1)n2cnc3c2N=C(NC3=O)N)O)O; CCNC(=O)OC [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O )NC(=Nc23)N; N1C(c3c(N=C1N)n(C2C(C(C(COC (=O)NCC)O2)O)O)cn3)=O; CCNC(=O)OC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N |
5'-O-(ethylcarbamoyl)guanosine |
| 30742 | KB8 CHEMBL2441619 ZINC000000170719 |
3 | C15 H16 F3 N3 | InChI=1S/C15H16F3N3/c1-10 -2-3-12-11(8-10)13(21-6-4 -19-5-7-21)9-14(20-12)15( 16,17)18/h2-3,8-9,19H,4-7 H2,1H3; ZKHOZLXKYFBVMY-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3; F C(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C; Cc 1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F |
6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline |
| 30743 | KB9 | 5 | C24 H29 N3 O | InChI=1S/C24H29N3O/c1-2-3 -24(28)23-17-21-16-20(19- 8-13-26-14-9-19)4-5-22(21 )27(23)15-10-18-6-11-25-1 2-7-18/h4-5,8-9,13-14,16- 18,25H,2-3,6-7,10-12,15H2 ,1H3; IYABFOYSNZVVSL-UHFFFAOYSA-N |
CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc 4 |
1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one |
| 30744 | KBA | 2 | C10 H17 N3 O5 | InChI=1S/C10H17N3O5/c1-6- 7(14)8(15)9(16)10(18-6)17 -5-4-13-3-2-11-12-13/h2-3 ,6-10,14-16H,4-5H2,1H3/t6 -,7+,8+,9-,10+/m0/s1; AQLGVIQGWAYMPY-LOLPMWEVSA-N |
C[C@@H]1O[C@@H](OCCn2ccnn2)[C@@H](O)[C@H ](O)[C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]( [C@@H](O1)OCCn2ccnn2)O)O)O; CC1C(C(C(C(O 1)OCCn2ccnn2)O)O)O; C[CH]1O[CH](OCCn2ccn n2)[CH](O)[CH](O)[CH]1O |
2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactopyranoside; (2~{S},3~{S},4~{R},5~{S},6~{R})-2-methyl-6-[2-(1,2,3-triazol-1-yl)ethoxy]oxane-3,4,5-triol; 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactoside; 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-L-galactoside; 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-galactoside |
| 30745 | KBB ZINC000002569635 |
2 | C6 H5 F2 N O2 S | InChI=1S/C6H5F2NO2S/c7-4- 1-2-5(8)6(3-4)12(9,10)11/ h1-3H,(H2,9,10,11); OLMFEUWXDKZGOO-UHFFFAOYSA-N |
c1cc(c(cc1F)S(=O)(=O)N)F; N[S](=O)(=O)c1 cc(F)ccc1F |
2,5-bis(fluoranyl)benzenesulfonamide |
| 30746 | KBC | 0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 9-10(5-20-22(16,17)18)6(1 3)4-8(21-10)12-3-2-7(14)1 1-9(12)15/h2-3,6,8,13H,4- 5H2,1H3,(H,11,14,15)(H2,1 6,17,18)/t6-,8+,10+/m0/s1; VHPFXSSAHQFLOL-SKWCMTHISA-N |
CO[C@]1([C@H](C[C@@H](O1)N2C=CC(=O)NC2=O )O)COP(=O)(O)O; CO[C]1(CO[P](O)(O)=O)O[C H](C[CH]1O)N2C=CC(=O)NC2=O; COC1(C(CC(O1 )N2C=CC(=O)NC2=O)O)COP(=O)(O)O; CO[C@]1( CO[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=CC(=O )NC2=O |
[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 30747 | KBD CHEMBL4572000 |
1 | C18 H20 N6 O6 | InChI=1S/C18H20N6O6/c19-1 7-22-14-11(15(27)23-17)21 -8-24(14)16-13(26)12(25)1 0(30-16)7-29-18(28)20-6-9 -4-2-1-3-5-9/h1-5,8,10,12 -13,16,25-26H,6-7H2,(H,20 ,28)(H3,19,22,23,27)/t10- ,12-,13-,16-/m1/s1; LCCRNJDOCQAPJZ-XNIJJKJLSA-N |
c1ccc(cc1)CNC(=O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2 n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCc4cccc c4)[CH](O)[CH]3O; c1ccc(cc1)CNC(=O)OCC2C (C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2 n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCc4c cccc4)[C@@H](O)[C@H]3O; N1C(c2c(N=C1N)n( cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O |
5'-O-(benzylcarbamoyl)guanosine |
| 30748 | KBE ZINC000001532872 |
0 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c7-3-1 -2-5(8)4-6(9)10/h5H,1-4,7 -8H2,(H,9,10)/t5-/m0/s1; QKEWQOJCHPFEAF-YFKPBYRVSA-N |
C(C[C@@H](CC(=O)O)N)CN; NCCC[CH](N)CC(O) =O; C(CC(CC(=O)O)N)CN; NCCC[C@H](N)CC(O) =O |
beta-lysine; (3S)-3,6-diaminohexanoic acid |
| 30749 | KBF ZINC000013007213 |
1 | C16 H17 N O3 | InChI=1S/C16H17NO3/c18-15 -9-12-5-2-1-4-11(12)8-14( 15)16(19)17-10-13-6-3-7-2 0-13/h1-2,4-5,8-9,13,18H, 3,6-7,10H2,(H,17,19)/t13- /m1/s1; DBYOJRHWEJEBCL-CYBMUJFWSA-N |
c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O; c 1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O; Oc1cc2 ccccc2cc1C(=O)NC[CH]3CCCO3; Oc1cc2ccccc2 cc1C(=O)NC[C@H]3CCCO3 |
3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide; 3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide |
| 30750 | KBG | 1 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 4,6-9,11H,1H2/t2-,3-,4+,6 -/m1/s1; FYWIDDXZIOQEQU-KAQMDTKVSA-N |
C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O )O)O; OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C @@H]1O; C(C1C(C(C(=O)C(O1)O)O)O)O; OC[CH ]1O[CH](O)C(=O)[CH](O)[CH]1O; O=C1C(O)OC (CO)C(O)C1O |
beta-D-arabino-hexopyranos-2-ulose; 2-KETO-BETA-D-GLUCOSE; beta-D-arabino-hexos-2-ulose; D-arabino-hexos-2-ulose; arabino-hexos-2-ulose |
| 30751 | KBH CHEMBL4524407 |
3 | C13 H8 F2 O4 S | InChI=1S/C13H8F2O4S/c14-1 0-4-1-8(2-5-10)11-6-3-9(1 3(16)17)7-12(11)20(15,18) 19/h1-7H,(H,16,17); HNGNJNXHCQAHBJ-UHFFFAOYSA-N |
c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F; O C(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O |
4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid |
| 30752 | KBI CHEMBL1950289 DB11798 ZINC000102930548 |
1 | C21 H23 F3 N6 O2 | InChI=1S/C21H23F3N6O2/c22 -11-7-15(23)18(16(24)8-11 )28-21-27-17-9-25-20(26-1 2-1-3-14(31)4-2-12)29-19( 17)30(21)13-5-6-32-10-13/ h7-9,12-14,31H,1-6,10H2,( H,27,28)(H,25,26,29)/t12- ,13-,14-/m0/s1; IBGLGMOPHJQDJB-IHRRRGAJSA-N |
O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc( F)cc4F)n([C@H]5CCOC5)c3n2; Fc1cc(F)cc(F) c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5; c 1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CC C(CC5)O)F)F; c1c(cc(c(c1F)Nc2nc3cnc(nc3n 2[C@H]4CCOC4)NC5CCC(CC5)O)F)F; O[CH]1CC[ CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH ]5CCOC5)c3n2 |
trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol |
| 30753 | KBJ | 1 | C19 H22 N6 O6 | InChI=1S/C19H22N6O6/c20-1 8-23-15-12(16(28)24-18)22 -9-25(15)17-14(27)13(26)1 1(31-17)8-30-19(29)21-7-6 -10-4-2-1-3-5-10/h1-5,9,1 1,13-14,17,26-27H,6-8H2,( H,21,29)(H3,20,23,24,28)/ t11-,13-,14-,17-/m1/s1; QOLMNPPGFSBCCF-LSCFUAHRSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)N CCc4ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CCNC (=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC (=O)NCCc4ccccc4)[C@@H](O)[C@H]3O; C(NCCc 1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O) C(C4O)O)=O; c1ccc(cc1)CCNC(=O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N )O)O |
5'-O-[(2-phenylethyl)carbamoyl]guanosine |
| 30754 | KBK ZINC000219081606 |
1 | C11 H16 N O7 P | InChI=1S/C11H16NO7P/c1-12 (14)10(13)7-19-11(20(15,1 6)17)8-3-5-9(18-2)6-4-8/h 3-6,11,14H,7H2,1-2H3,(H2, 15,16,17)/t11-/m1/s1; LUULKKFHGAQKEF-LLVKDONJSA-N |
COc1ccc(cc1)[CH](OCC(=O)N(C)O)[P](O)(O)= O; O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1; CN(C(=O)COC(c1ccc(cc1)OC)P(=O)(O)O)O; C Oc1ccc(cc1)[C@H](OCC(=O)N(C)O)[P](O)(O)= O; CN(C(=O)CO[C@@H](c1ccc(cc1)OC)P(=O)(O )O)O |
[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid |
| 30755 | KBL | 4 | C21 H15 F3 N4 O2 | InChI=1S/C21H15F3N4O2/c1- 14-12-19(29)20(18-10-11-2 5-28(18)15-6-3-2-4-7-15)2 6-27(14)16-8-5-9-17(13-16 )30-21(22,23)24/h2-13H,1H 3; BZEDFJXVWYZBIJ-UHFFFAOYSA-N |
CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3cc nn3c4ccccc4; CC1=CC(=O)C(=NN1c2cccc(c2)O C(F)(F)F)c3ccnn3c4ccccc4; FC(F)(F)Oc1cc( ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1 |
6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 30756 | KBM ZINC000000150564 |
1 | C16 H11 Cl O3 | InChI=1S/C16H11ClO3/c1-19 -13-6-7-14-11(8-13)9-15(2 0-14)16(18)10-2-4-12(17)5 -3-10/h2-9H,1H3; SVQLTYVFAXKBMP-UHFFFAOYSA-N |
COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl; CO c1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3 |
(4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone |
| 30757 | KBN ZINC000013212673 |
1 | C6 H3 F3 N4 S | InChI=1S/C6H3F3N4S/c7-6(8 ,9)5-12-3-2(4(14)13-5)10- 1-11-3/h1H,(H2,10,11,12,1 3,14); NVRHELPZQYUXMX-UHFFFAOYSA-N |
c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S; FC(F)(F )c1nc(S)c2nc[nH]c2n1 |
2-(trifluoromethyl)-9~{H}-purine-6-thiol |
| 30758 | KBO | 4 | C28 H34 N4 O2 | InChI=1S/C28H34N4O2/c1-3- 28(4-2,21-33)27(34)30-25- 12-5-8-22(18-25)19-31-14- 16-32(17-15-31)20-24-10-6 -9-23-11-7-13-29-26(23)24 /h5-13,18,21H,3-4,14-17,1 9-20H2,1-2H3,(H,30,34); HUVCJXYEGHNBRX-UHFFFAOYSA-N |
CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C c3cccc4c3nccc4; CCC(CC)(C=O)C(=O)Nc1cccc (CN2CCN(CC2)Cc3cccc4cccnc34)c1 |
2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide |
| 30759 | KBP | 9 | C14 H27 N O3 S | InChI=1S/C14H27NO3S/c1-3- 4-5-6-7-8-13(17)11-14(18) 19-10-9-15-12(2)16/h13,17 H,3-11H2,1-2H3,(H,15,16)/ t13-/m1/s1; AKKZYNFGIOAWKB-CYBMUJFWSA-N |
CCCCCCCC(CC(=O)SCCNC(=O)C)O; CCCCCCC[C@H ](CC(=O)SCCNC(=O)C)O; CCCCCCC[C@@H](O)CC (=O)SCCNC(C)=O; O=C(SCCNC(=O)C)CC(O)CCCC CCC; CCCCCCC[CH](O)CC(=O)SCCNC(C)=O |
S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate; 3-hydroxydecanoyl-N-acetylcysteamine |
| 30760 | KBQ CHEMBL471165 ZINC000089221605 |
0 | C6 H5 N3 O S | InChI=1S/C6H5N3OS/c10-5-3 -1-2-7-4(3)8-6(11)9-5/h1- 2H,(H3,7,8,9,10,11); QCZHCRBHXAFBDJ-UHFFFAOYSA-N |
c1c[nH]c2c1C(=O)NC(=S)N2; O=C1NC(=S)Nc2[ nH]ccc12 |
2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one |
| 30761 | KBR ZINC000005922359 |
4 | C12 H23 N O3 | InChI=1S/C12H23NO3/c1-3-1 0(2)16-12(15)13-8-5-4-6-1 1(13)7-9-14/h10-11,14H,3- 9H2,1-2H3/t10-,11+/m1/s1; QLHULAHOXSSASE-MNOVXSKESA-N |
CCC(C)OC(=O)N1CCCCC1CCO; CC[C@@H](C)OC(= O)N1CCCC[C@H]1CCO; CC[CH](C)OC(=O)N1CCCC [CH]1CCO |
Icaridin; Picaridin; Bayrepel; KBR 3023 |
| 30762 | KBS | 0 | C18 H21 N O5 S2 | InChI=1S/C18H21NO5S2/c1-1 2(2)19(3)26(22,23)15-9-10 -17(16(11-15)18(20)21)25- 14-7-5-13(24-4)6-8-14/h5- 12H,1-4H3,(H,20,21); RKJXIRNKSLSTPR-UHFFFAOYSA-N |
c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C )C)(=O)=O; COc1ccc(Sc2ccc(cc2C(O)=O)[S]( =O)(=O)N(C)C(C)C)cc1; CC(C)N(C)S(=O)(=O) c1ccc(c(c1)C(=O)O)Sc2ccc(cc2)OC |
2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid |
| 30763 | KBT CHEMBL1081840 ZINC000049036309 |
1 | C20 H23 N3 O3 | InChI=1S/C20H23N3O3/c1-5- 6-7-23-17(16(12(2)3)19(25 )22-20(23)26)18(24)15-9-1 3(4)8-14(10-15)11-21/h8-1 0,12H,5-7H2,1-4H3,(H,22,2 5,26); PPJRWFFVCKGABJ-UHFFFAOYSA-N |
CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2) C#N)C(C)C; CCCCN1C(=C(C(=O)NC1=O)C(C)C)C (=O)c2cc(cc(c2)C#N)C |
3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile |
| 30764 | KBU ZINC000020156635 |
9 | C7 H5 Cl N2 | InChI=1S/C7H5ClN2/c8-5-2- 1-3-6-7(5)10-4-9-6/h1-4H, (H,9,10); RPYPMOKNVPZWKZ-UHFFFAOYSA-N |
c1cc2c(c(c1)Cl)nc[nH]2; Clc1cccc2[NH]cnc 21; Clc1cccc2[nH]cnc12 |
4-chloro-1H-benzimidazole |
| 30765 | KBV ZINC000002504870 |
0 | C14 H21 N O2 | InChI=1S/C14H21NO2/c1-14( 2,3)11-6-4-10(5-7-11)8-12 (15)9-13(16)17/h4-7,12H,8 -9,15H2,1-3H3,(H,16,17)/t 12-/m1/s1; KDMFJTJDCJZSGE-GFCCVEGCSA-N |
NC(Cc1ccc(C(C)(C)C)cc1)CC(=O)O; CC(C)(C) c1ccc(C[CH](N)CC(O)=O)cc1; CC(C)(C)c1ccc (C[C@@H](N)CC(O)=O)cc1; CC(C)(C)c1ccc(cc 1)CC(CC(=O)O)N; CC(C)(C)c1ccc(cc1)C[C@H] (CC(=O)O)N |
(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid |
| 30766 | KBW | 3 | C12 O16 Re4 | InChI=1S/12CHO.4O.4Re/c12 *1-2;;;;;;;;/h12*1H;;;;;; ;;; QHWAFOGPSYFELS-UHFFFAOYSA-N |
[C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O4 5)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]= O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O; [Re] O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C =O.C=O.C=O.C=O.C=O.C=O.C=O |
Re4(mu3-OH)4(CO)12 |
| 30767 | KBY | 2 | C34 H43 N3 O7 S2 | InChI=1S/C34H43N3O7S2/c1- 22(2)37(6)46(42,43)28-16- 17-30(45-27-14-12-26(44-7 )13-15-27)29(20-28)33(41) 36-25(19-31(38)35-21-32(3 9)40)18-23-8-10-24(11-9-2 3)34(3,4)5/h8-17,20,22,25 H,18-19,21H2,1-7H3,(H,35, 38)(H,36,41)(H,39,40)/t25 -/m1/s1; POBZRCRFILRWTQ-RUZDIDTESA-N |
CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)NC(Cc2 ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(c c3)OC; COc1ccc(Sc2ccc(cc2C(=O)N[CH](CC(= O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(= O)N(C)C(C)C)cc1; COc1ccc(Sc2ccc(cc2C(=O) N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C )C)[S](=O)(=O)N(C)C(C)C)cc1; CC(C)N(C)S( =O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2 )C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC; c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC (=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)( =O)=O |
N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine |
| 30768 | KBZ CHEMBL178209 ZINC000000039566 |
2 | C7 H6 N2 O2 S | InChI=1S/C7H6N2O2S/c8-5-6 -1-3-7(4-2-6)12(9,10)11/h 1-4H,(H2,9,10,11); UZECCNDOASGYNH-UHFFFAOYSA-N |
c1cc(ccc1C#N)S(=O)(=O)N; N[S](=O)(=O)c1c cc(cc1)C#N |
4-cyanobenzenesulfonamide |
| 30769 | KC0 CHEMBL5184713 ZINC000026894206 |
1 | C10 H7 Br N2 | InChI=1S/C10H7BrN2/c11-8- 1-2-10-9(5-8)7(3-4-12)6-1 3-10/h1-2,5-6,13H,3H2; QPEAZVAMEMXQHF-UHFFFAOYSA-N |
c1cc2c(cc1Br)c(c[nH]2)CC#N; Brc1ccc2[nH] cc(CC#N)c2c1 |
2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile |
| 30770 | KC1 | 451 | C35 H30 Mg N4 O5 | InChI=1S/C35H32N4O5.Mg/c1 -8-19-15(3)22-12-24-17(5) 21(10-11-28(40)41)32(38-2 4)30-31(35(43)44-7)34(42) 29-18(6)25(39-33(29)30)14 -27-20(9-2)16(4)23(37-27) 13-26(19)36-22;/h8,10-14, 31H,1,9H2,2-7H3,(H3,36,37 ,38,39,40,41,42);/q;+2/p- 2/b11-10+,22-12-,23-13-,2 4-12-,25-14-,26-13-,27-14 -,32-30-;/t31-;/m1./s1; DGNIJJSSARBJSH-QIEHNWLWSA-L |
N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C (C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)\C=C\C( =O)O)=O)[Mg]6)N=7)CC)C)\C=C)C; CCC\1=C(C )C/2=NC\1=C\c3n4[Mg][N@]/5\C(=C/C6=NC(=C \7[C@@H](C(=O)OC)C(=O)c(c3C)c4\7)/C(=C6C )/C=C/C(O)=O)C(=C(C=C)C/5=C/2)C; CCC\1=C (c2/cc\3/c(c(c4/n3[Mg]n5c(/cc1\n2)c(c6c5 /c(c/7\nc(\c4)C(=C7/C=C/C(=O)O)C)/[C@H]( C6=O)C(=O)OC)C)C)C=C)C; CCC1=C(C)C2=NC1= Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C (=O)c(c3C)c47)C(=C6C)C=CC(O)=O)C(=C(C=C) C5=C2)C; CCC1=C(c2cc3c(c(c4n3[Mg]n5c(cc1 n2)c(c6c5c(c7nc(c4)C(=C7C=CC(=O)O)C)C(C6 =O)C(=O)OC)C)C)C=C)C |
Chlorophyll c1 |
| 30771 | KC2 | 654 | C35 H28 Mg N4 O5 | InChI=1S/C35H30N4O5.Mg/c1 -8-19-15(3)22-12-24-17(5) 21(10-11-28(40)41)32(38-2 4)30-31(35(43)44-7)34(42) 29-18(6)25(39-33(29)30)14 -27-20(9-2)16(4)23(37-27) 13-26(19)36-22;/h8-14,31H ,1-2H2,3-7H3,(H3,36,37,38 ,39,40,41,42);/q;+2/p-2/b 11-10+,22-12-,23-13-,24-1 2-,25-14-,26-13-,27-14-,3 2-30-;/t31-;/m1./s1; QDRBYWCRXZZVLY-QIEHNWLWSA-L |
Cc1c2cc3nc(c4c5c(c(c6n5[Mg]n2c(c1C=C)cc7 nc(c6)C(=C7C)C=C)C)C(=O)C4C(=O)OC)C(=C3C )C=CC(=O)O; COC(=O)[C@H]1C(=O)c2c(C)c3/C =C/4N=C(/C=C5\[N@]\6[Mg]n3c2/C1=C/7N=C(\ C=C\6C(=C5C=C)C)C(=C/7/C=C/C(O)=O)C)C(=C /4C=C)C; Cc1/c/2c/c3n/c(c/4\c5c(c(c/6n5[ Mg]n2/c(/c1C=C)c\c7n/c(c6)/C(=C7C)C=C)C) C(=O)[C@@H]4C(=O)OC)/C(=C3C)/C=C/C(=O)O; COC(=O)[CH]1C(=O)c2c(C)c3C=C4N=C(C=C5[N ]6[Mg]n3c2C1=C7N=C(C=C6C(=C5C=C)C)C(=C7C =CC(O)=O)C)C(=C4C=C)C; N16C=3C(=C(C1=CC= 7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C (=C(C(C=3)=N4)C)\C=C\C(=O)O)=O)[Mg]6)N=7 )\C=C)C)\C=C)C |
Chlorophyll c2 |
| 30772 | KC3 ZINC000000492948 |
1 | C12 H17 N5 | InChI=1S/C12H17N5/c1-9-5- 7-16(8-6-9)12-4-3-11-14-1 3-10(2)17(11)15-12/h3-4,9 H,5-8H2,1-2H3; NODJHUWKRQTQFX-UHFFFAOYSA-N |
CC1CCN(CC1)c2ccc3nnc(C)n3n2; Cc1nnc2n1nc (cc2)N3CCC(CC3)C |
3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine |
| 30773 | KC4 CHEMBL2397138 |
1 | C22 H24 F3 N3 O4 | InChI=1S/C22H24F3N3O4/c1- 26-20(29)14-2-8-17(9-3-14 )31-18-10-4-15(5-11-18)27 -21(30)28-16-6-12-19(13-7 -16)32-22(23,24)25/h2-3,6 -9,12-13,15,18H,4-5,10-11 H2,1H3,(H,26,29)(H2,27,28 ,30)/t15-,18-; JNPWHXLRBKEIPP-RZDIXWSQSA-N |
CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc (cc3)OC(F)(F)F; CNC(=O)c1ccc(O[CH]2CC[CH ](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1; CN C(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3 ccc(OC(F)(F)F)cc3)cc1; C2(CCC(NC(=O)Nc1c cc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3 |
N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide |
| 30774 | KC5 CHEMBL1970784 ZINC000005487838 |
1 | C20 H15 Cl2 N O4 | InChI=1S/C20H15Cl2NO4/c1- 26-11-4-2-10(3-5-11)23-9- 13-15(24)7-6-12-17-16(27- 20(12)13)8-14(21)19(25)18 (17)22/h2-5,8-9,23,25H,6- 7H2,1H3/b13-9+; GOSOFAONCKLXHN-UKTHLTGXSA-N |
COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(C l)c34)cc1; COc1ccc(cc1)N/C=C\2/c3c(c4c(o 3)cc(c(c4Cl)O)Cl)CCC2=O; COc1ccc(cc1)NC= C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O; COc1 ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl) c34)cc1 |
(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one |
| 30775 | KC6 CHEMBL1615036 ZINC000064754819 |
2 | C14 H14 N4 O3 | InChI=1S/C14H14N4O3/c15-3 -6-18-13(19)9-1-4-16-11(7 -9)12-8-10(14(20)21)2-5-1 7-12/h1-2,4-5,7-8H,3,6,15 H2,(H,18,19)(H,20,21); RTGDPYNAIULBPL-UHFFFAOYSA-N |
NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O; O=C (O)c2ccnc(c1nccc(C(=O)NCCN)c1)c2; c1cnc( cc1C(=O)NCCN)c2cc(ccn2)C(=O)O |
4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid |
| 30776 | KC7 ZINC000584905566 |
2 | C21 H23 N3 O4 | InChI=1S/C21H23N3O4/c25-1 0-14-9-16(20(27)19(14)26) 24-21-18-15(22-12-23-21)7 -4-8-17(18)28-11-13-5-2-1 -3-6-13/h1-8,12,14,16,19- 20,25-27H,9-11H2,(H,22,23 ,24)/t14-,16-,19-,20+/m1/ s1; CFXPBFZKXXQRCM-FCNFAXOHSA-N |
c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O) O)CO; OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4c cccc4)c23)[C@H](O)[C@@H]1O; OC[CH]1C[CH] (Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH] 1O; c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4 C[C@@H]([C@H]([C@H]4O)O)CO |
(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol |
| 30777 | KC8 | 2 | C18 H16 N4 O2 | InChI=1S/C18H16N4O2/c1-18 (10-19-17(24)22-18)12-8-6 -11(7-9-12)15-20-14-5-3-2 -4-13(14)16(23)21-15/h2-9 H,10H2,1H3,(H2,19,22,24)( H,20,21,23)/t18-/m1/s1; CVVFEJJXIBBZNQ-GOSISDBHSA-N |
C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4 C(=O)N3; CC1(CNC(=O)N1)c2ccc(cc2)C3=Nc4c cccc4C(=O)N3; C[C]1(CNC(=O)N1)c2ccc(cc2) C3=Nc4ccccc4C(=O)N3 |
2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one |
| 30778 | KC9 | 4 | C22 H19 N5 O3 | InChI=1S/C22H19N5O3/c1-26 -19(16(13-23-26)22(29)27- 10-5-11-27)20(28)24-15-7- 4-6-14(12-15)21-25-17-8-2 -3-9-18(17)30-21/h2-4,6-9 ,12-13H,5,10-11H2,1H3,(H, 24,28); CZDAVTCJJVIGRW-UHFFFAOYSA-N |
O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1n c2ccccc2o1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O) Nc3cccc(c3)c4nc5ccccc5o4; Cn1ncc(C(=O)N2 CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4 |
4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide |
| 30779 | KCA ZINC000299817287 |
3 | C22 H24 F N3 O3 | InChI=1S/C22H24FN3O3/c1-2 2(2,3)19(21(28)29-4)24-20 (27)18-16-7-5-6-8-17(16)2 6(25-18)13-14-9-11-15(23) 12-10-14/h5-12,19H,13H2,1 -4H3,(H,24,27)/t19-/m1/s1; RFCDVEHNYDVCMU-LJQANCHMSA-N |
COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc ccc13)C(C)(C)C; COC(=O)[C@@H](NC(=O)c1nn (Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C; CC(C)( C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc( cc3)F; CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2 ccccc2n(n1)Cc3ccc(cc3)F; N(C(C(OC)=O)C(C )(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O |
methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate |
| 30780 | KCB ZINC000002914155 |
1 | C20 H21 Cl N4 O3 | InChI=1S/C20H21ClN4O3/c1- 26-17-9-8-14(18(27-2)19(1 7)28-3)16-10-15(12-4-6-13 (21)7-5-12)24-20-22-11-23 -25(16)20/h4-9,11,15-16H, 10H2,1-3H3,(H,22,23,24)/t 15-,16+/m0/s1; XHWFJRJOAPEGCX-JKSUJKDBSA-N |
COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl) cc4)c(OC)c1OC; COc1ccc(c(c1OC)OC)C2CC(Nc 3n2ncn3)c4ccc(cc4)Cl; COc1ccc(c(c1OC)OC) [C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl; COc 1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c (OC)c1OC |
(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine |
| 30781 | KCC ZINC000001605008 |
7 | C9 H9 N3 | InChI=1S/C9H9N3/c1-10-9-6 -11-7-4-2-3-5-8(7)12-9/h2 -6H,1H3,(H,10,12); ILHBRNLXKVETML-UHFFFAOYSA-N |
CNc1cnc2ccccc2n1 | N-methylquinoxalin-2-amine |
| 30782 | KCD CHEMBL4473072 |
1 | C20 H24 F2 N2 O3 | InChI=1S/C20H24F2N2O3/c1- 20(2,26)14-4-6-15(7-5-14) 24-18(25)13-9-12-3-8-16(2 7-19(21)22)10-17(12)23-11 -13/h3,8-11,14-15,19,26H, 4-7H2,1-2H3,(H,24,25)/t14 -,15-; YRWMWDLEUYLURJ-SHTZXODSSA-N |
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3c c(OC(F)F)ccc3c2; CC(C)(O)[CH]1CC[CH](CC1 )NC(=O)c2cnc3cc(OC(F)F)ccc3c2; CC(C)(C1C CC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O; C C(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC( F)F)O |
7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide |
| 30783 | KCE | 1 | C23 H30 N6 O2 | InChI=1S/C23H30N6O2/c1-15 (11-16-5-8-18(9-6-16)23(2 ,3)4)21(25-24)22-26-27-28 -29(22)13-17-7-10-19-20(1 2-17)31-14-30-19/h5-10,12 ,15,21,25H,11,13-14,24H2, 1-4H3/t15-,21+/m1/s1; BBOIZOIQFPNBML-VFNWGFHPSA-N |
CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c (c3)OCO4)NN; C[C@H](Cc1ccc(cc1)C(C)(C)C) [C@H](NN)c2nnnn2Cc3ccc4OCOc4c3; C[C@H](C c1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4 c(c3)OCO4)NN; C[CH](Cc1ccc(cc1)C(C)(C)C) [CH](NN)c2nnnn2Cc3ccc4OCOc4c3 |
[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane |
| 30784 | KCF | 4 | C8 H9 Br N4 | InChI=1S/C8H9BrN4/c1-12(2 )8-10-7-5-6(9)3-4-13(7)11 -8/h3-5H,1-2H3; JATIVHGFJAULAI-UHFFFAOYSA-N |
CN(C)c1nn2ccc(Br)cc2n1; CN(C)c1nc2cc(ccn 2n1)Br; CN(C)c1nc2cc(Br)ccn2n1 |
4-bromanyl-~{N},~{N}-dimethyl-1$l^{4},7,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-amine |
| 30785 | KCH CHEMBL3775869 ZINC000263620269 |
2 | C12 H10 N2 O3 | InChI=1S/C12H10N2O3/c13-8 -1-2-11(15)9(6-8)10-5-7(1 2(16)17)3-4-14-10/h1-6,15 H,13H2,(H,16,17); BJCZMMOGTXVENP-UHFFFAOYSA-N |
Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O; c1cc(c(c c1N)c2cc(ccn2)C(=O)O)O |
2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid |
| 30786 | KCI | 1 | C23 H24 N6 | InChI=1S/C23H24N6/c1-17(1 8-7-8-22(25-14-18)28-9-4- 5-10-28)27-20-12-19(13-24 -15-20)21-16-26-23-6-2-3- 11-29(21)23/h2-3,6-8,11-1 7,27H,4-5,9-10H2,1H3/t17- /m1/s1; XVRRLWMWIRHFPC-QGZVFWFLSA-N |
C[C@H](c1ccc(nc1)N2CCCC2)Nc3cc(cnc3)c4cn c5n4cccc5; C[CH](Nc1cncc(c1)c2cnc3ccccn2 3)c4ccc(nc4)N5CCCC5; C[C@@H](Nc1cncc(c1) c2cnc3ccccn23)c4ccc(nc4)N5CCCC5; CC(c1cc c(nc1)N2CCCC2)Nc3cc(cnc3)c4cnc5n4cccc5 |
5-imidazo[1,2-a]pyridin-3-yl-~{N}-[(1~{R})-1-(6-pyrrolidin-1-ylpyridin-3-yl)ethyl]pyridin-3-amine |
| 30787 | KCJ ZINC000002568081 |
0 | C6 H8 N2 O2 S | InChI=1S/C6H8N2O2S/c7-5(6 (9)10)1-4-2-11-3-8-4/h2-3 ,5H,1,7H2,(H,9,10)/t5-/m0 /s1; WBZIGVCQRXJYQD-YFKPBYRVSA-N |
N[CH](Cc1cscn1)C(O)=O; c1scnc1CC(C(O)=O) N; c1c(ncs1)CC(C(=O)O)N; c1c(ncs1)C[C@@H ](C(=O)O)N; N[C@@H](Cc1cscn1)C(O)=O |
3-(1,3-thiazol-4-yl)-L-alanine |
| 30788 | KCL ZINC000020731614 |
1 | C16 H16 N6 | InChI=1S/C16H16N6/c1-11-1 9-20-16-7-6-15(21-22(11)1 6)17-9-8-12-10-18-14-5-3- 2-4-13(12)14/h2-7,10,18H, 8-9H2,1H3,(H,17,21); BINRVQZAEZOQTG-UHFFFAOYSA-N |
Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4; Cc1 nnc2ccc(NCCc3c[nH]c4ccccc34)nn12 |
~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 30789 | KCM | 0 | C13 H19 N5 O S | InChI=1S/C13H19N5OS/c14-8 (4-3-7-17-13(15)16)11(19) 12-18-9-5-1-2-6-10(9)20-1 2/h1-2,5-6,8,11,19H,3-4,7 ,14H2,(H4,15,16,17)/t8-,1 1-/m0/s1; OQVVRNVVVPTKAS-KWQFWETISA-N |
[H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc 2s1)O)N; c1ccc2c(c1)nc(s2)C(C(CCCNC(=N)N )N)O; N[CH](CCCNC(N)=N)[CH](O)c1sc2ccccc 2n1; N[C@@H](CCCNC(N)=N)[C@H](O)c1sc2ccc cc2n1; C(CCCNC(\N)=N)(N)C(c1sc2c(n1)cccc 2)O |
N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine |
| 30790 | KCO | 2 | Co O38 Si W11 | InChI=1S/Co.O4Si.34O.11W/ c;1-5(2,3)4;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;; IDVQAOCIYXNSCW-UHFFFAOYSA-N |
O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O )O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W ]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20 (=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23( =O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21 )[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O ]6%15%17; O=[W]123O[W]456(=O)O[Co@@]78O[ W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%1 5(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O )(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O %18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14 )(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13) ([O]3%19%20)[O]6%15%17; O=[W]123O[W]456( =O)O[Co]78O[W]9%10%11(=O)O77[Si@]%12%13O 11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23 (=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)( O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)( O1)(O2)O[W]7(=O)(O4)(O3)O5)O6; O=[W]123O [W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si]% 12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3) O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O )(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)( O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6 |
Co-substituted beta-Keggin |
| 30791 | KCP DB02247 ZINC000002043394 |
1 | C14 H16 N2 O5 S2 | InChI=1S/C14H16N2O5S2/c1- 7-6-23-12(16-10(7)13(18)1 9)11(14(20)21)15-9(17)5-8 -3-2-4-22-8/h2-4,11-12,16 H,5-6H2,1H3,(H,15,17)(H,1 8,19)(H,20,21)/t11-,12-/m 0/s1; JRYZEMHNDUZNMI-RYUDHWBXSA-N |
CC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2cccs2)C(= O)O; CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC( =O)Cc2cccs2)C(=O)O; CC1=C(N[CH](SC1)[CH] (NC(=O)Cc2sccc2)C(O)=O)C(O)=O; CC1=C(N[C @@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O )=O; O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2) C(=O)O)C |
2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID; HYDROLYZED CEPHALOTHIN |
| 30792 | KCQ ZINC000060272990 |
0 | C8 H14 N2 O2 | InChI=1S/C8H14N2O2/c1-5(1 1)7(9)4-6-2-3-10-8(6)12/h 6-7H,2-4,9H2,1H3,(H,10,12 )/t6-,7-/m0/s1; SFDIYLJAXOWYNO-BQBZGAKWSA-N |
CC(=O)[CH](N)C[CH]1CCNC1=O; CC(=O)[C@@H] (N)C[C@@H]1CCNC1=O; O=C1NCCC1CC(N)C(=O)C ; CC(=O)[C@H](C[C@@H]1CCNC1=O)N; CC(=O)C (CC1CCNC1=O)N |
(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE |
| 30793 | KCR ZINC000230402790 |
0 | C10 H18 N2 O3 | InChI=1S/C10H18N2O3/c1-2- 5-9(13)12-7-4-3-6-8(11)10 (14)15/h2,5,8H,3-4,6-7,11 H2,1H3,(H,12,13)(H,14,15) /b5-2+/t8-/m0/s1; IZHPCCLNIDDVFG-NCJLJLRUSA-N |
CC=CC(=O)NCCCC[CH](N)C(O)=O; CC=CC(=O)NC CCCC(C(=O)O)N; C/C=C/C(=O)NCCCC[C@@H](C( =O)O)N; C\C=C\C(=O)NCCCC[C@H](N)C(O)=O; NC(C(O)=O)CCCCNC(=O)[C@H]=[C@H]C |
N-6-crotonyl-L-lysine |
| 30794 | KCS CHEMBL1207991 ZINC000044418363 |
1 | C H2 S3 | InChI=1S/CH2S3/c2-1(3)4/h (H2,2,3,4); HIZCIEIDIFGZSS-UHFFFAOYSA-N |
C(=S)(S)S; S=C(S)S; SC(S)=S | carbonotrithioic acid; Trithiocarbonic acid |
| 30795 | KCT ZINC000085591858 |
2 | C21 H13 N3 O3 | InChI=1S/C21H13N3O3/c25-2 0-16-14-10-6-2-4-8-12(10) 23-18(14)17-13(15(16)19(2 4-20)21(26)27)9-5-1-3-7-1 1(9)22-17/h1-8,19,22-23H, (H,24,25)(H,26,27)/t19-/m 0/s1; LYSTWLDKIFYXOG-IBGZPJMESA-N |
OC(=O)[CH]1NC(=O)c2c1c3c([nH]c4ccccc34)c 5[nH]c6ccccc6c25; c1ccc2c(c1)c3c4c(c5c6c cccc6[nH]c5c3[nH]2)C(=O)N[C@@H]4C(=O)O; O=C(O)C6c5c2c1ccccc1nc2c4nc3ccccc3c4c5C( =O)N6; OC(=O)[C@H]1NC(=O)c2c1c3c([nH]c4c cccc34)c5[nH]c6ccccc6c25; c1ccc2c(c1)c3c 4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4C(=O) O |
(5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid |
| 30796 | KCU | 1 | C20 H18 Cl N5 O | InChI=1S/C20H18ClN5O/c1-2 -10-26-18(15(21)12-22-26) 20(27)23-14-8-9-16-17(11- 14)25-19(24-16)13-6-4-3-5 -7-13/h3-9,11-12H,2,10H2, 1H3,(H,23,27)(H,24,25); NJHNXERHVAPHPG-UHFFFAOYSA-N |
CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4 ccccc4; Clc1cnn(CCC)c1C(=O)Nc1ccc2[NH]c( nc2c1)c1ccccc1; CCCn1c(c(cn1)Cl)C(=O)Nc2 ccc3c(c2)nc([nH]3)c4ccccc4 |
4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-carboxamide |
| 30797 | KCV ZINC000005685796 |
1 | C12 H12 Cl N3 O S | InChI=1S/C12H12ClN3OS/c1- 2-7-16-11(14-15-12(16)18) 8-17-10-5-3-9(13)4-6-10/h 2-6H,1,7-8H2,(H,15,18); DGUCHXFAQSKIJN-UHFFFAOYSA-N |
C=CCn1c(nnc1S)COc2ccc(cc2)Cl; Sc1nnc(COc 2ccc(Cl)cc2)n1CC=C |
5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| 30798 | KCX DB03801 ZINC000006753301 |
0 | C7 H14 N2 O4 | InChI=1S/C7H14N2O4/c8-5(6 (10)11)3-1-2-4-9-7(12)13/ h5,9H,1-4,8H2,(H,10,11)(H ,12,13)/t5-/m0/s1; PWIKLEYMFKCERQ-YFKPBYRVSA-N |
C(CCNC(=O)O)CC(C(=O)O)N; C(CCNC(=O)O)C[C @@H](C(=O)O)N; N[C@@H](CCCCNC(O)=O)C(O)= O; O=C(O)NCCCCC(C(=O)O)N; N[CH](CCCCNC(O )=O)C(O)=O |
LYSINE NZ-CARBOXYLIC ACID |
| 30799 | KCY ZINC000000895703 |
1 | C4 H9 N O2 S | InChI=1S/C4H9NO2S/c5-3(1- 2-8)4(6)7/h3,8H,1-2,5H2,( H,6,7)/t3-/m1/s1; FFFHZYDWPBMWHY-GSVOUGTGSA-N |
C(CS)[C@H](C(=O)O)N; N[C@H](CCS)C(O)=O; C(C(N)CCS)(=O)O; N[CH](CCS)C(O)=O; C(CS) C(C(=O)O)N |
D-homocysteine |
| 30800 | KCZ | 1 | C17 H21 N O2 | InChI=1S/C17H21NO2/c1-13( 15-5-3-2-4-6-15)12-18-10- 9-14-7-8-16(19)17(20)11-1 4/h2-8,11,13,18-20H,9-10, 12H2,1H3/t13-/m0/s1; NXTJHSKVIAFFNX-ZDUSSCGKSA-N |
C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2; C[C@@ H](CNCCc1ccc(c(c1)O)O)c2ccccc2; C[C@@H]( CNCCc1ccc(O)c(O)c1)c2ccccc2; CC(CNCCc1cc c(c(c1)O)O)c2ccccc2 |
4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol |