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# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
4601 | 3SG CHEMBL3426633 ZINC000206416193 |
4 | C28 H22 F2 N4 O4 | InChI=1S/C28H22F2N4O4/c1- 38-28(37)19-7-8-22(29)25( 13-19)34-26(35)17-4-2-3-1 6(11-17)21-12-18(5-6-20(2 1)14-31)27(36)33-24-9-10- 32-15-23(24)30/h2-13,15H, 14,31H2,1H3,(H,34,35)(H,3 2,33,36); OZKJLTGMZXEHHT-UHFFFAOYSA-N |
COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(cc c3CN)C(=O)Nc4ccncc4F)c1; COC(=O)c1ccc(c( c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4c cncc4F)F; Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O )Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4 |
methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate |
4602 | 3SH CHEMBL3410596 ZINC000263620331 |
1 | C19 H17 Cl N2 O2 S | InChI=1S/C19H17ClN2O2S/c1 -3-24-18(23)17-16(13-7-5- 4-6-8-13)22-19(25-17)21-1 4-10-9-12(2)15(20)11-14/h 4-11H,3H2,1-2H3,(H,21,22); CVZNJBZNWNMDTG-UHFFFAOYSA-N |
CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc 3; c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2) c3ccccc3; CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2) Cl)C)c3ccccc3 |
ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate |
4603 | 3SJ ZINC000203745766 |
1 | C26 H22 N4 O2 | InChI=1S/C26H22N4O2/c1-29 -15-20(10-14-26(29)31)22- 16-30(2)28-25(22)17-32-21 -11-7-19(8-12-21)24-13-9- 18-5-3-4-6-23(18)27-24/h3 -16H,17H2,1-2H3; IQTLAXYGYBJURZ-UHFFFAOYSA-N |
Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5 =CN(C)C(=O)C=C5; Cn1cc(c(n1)COc2ccc(cc2) c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C; O=C5C= CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4) C)=CN5C |
1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one |
4604 | 3SK CHEMBL114957 ZINC000001850420 |
4 | C8 H8 O2 | InChI=1S/C8H8O2/c1-6-4-2- 3-5-7(6)8(9)10/h2-5H,1H3, (H,9,10); ZWLPBLYKEWSWPD-UHFFFAOYSA-N |
Cc1ccccc1C(O)=O; O=C(O)c1ccccc1C; Cc1ccc cc1C(=O)O |
2-methylbenzoic acid |
4605 | 3SL DB02334 ZINC000004099158 |
5 | C3 H6 O6 S | InChI=1S/C3H6O6S/c4-2(3(5 )6)1-10(7,8)9/h2,4H,1H2,( H,5,6)(H,7,8,9)/t2-/m0/s1; CQQGIWJSICOUON-REOHCLBHSA-N |
O[CH](C[S](O)(=O)=O)C(O)=O; C(C(C(=O)O)O )S(=O)(=O)O; C([C@@H](C(=O)O)O)S(=O)(=O) O; O[C@@H](C[S](O)(=O)=O)C(O)=O; O=C(O)C (O)CS(=O)(=O)O |
(2R)-3-SULFOLACTIC ACID; (R)-2-HYDROXY-3-SULFOPROPANOIC ACID |
4606 | 3SM CHEMBL1923983 ZINC000043199714 |
2 | C19 H21 N7 O2 | InChI=1S/C19H21N7O2/c1-20 -19-16-17(26(2)10-22-16)1 2-7-14(24-18(12)25-19)13- 6-4-5-11(23-13)8-21-15(27 )9-28-3/h4-7,10H,8-9H2,1- 3H3,(H,21,27)(H2,20,24,25 ); ULTCRVJUAZCGPP-UHFFFAOYSA-N |
O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc 4)COC; CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)C NC(=O)COC)n(cn2)C; CNc1nc2[nH]c(cc2c3n(C )cnc13)c4cccc(CNC(=O)COC)n4 |
2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide |
4607 | 3SN CHEMBL3581529 ZINC000147232193 |
2 | C23 H28 F N3 O3 S | InChI=1S/C23H28FN3O3S/c1- 18(28)25-12-14-26(15-13-2 5)21-11-10-19(23(24)16-21 )17-27(20-6-5-7-20)31(29, 30)22-8-3-2-4-9-22/h2-4,8 -11,16,20H,5-7,12-15,17H2 ,1H3; PIGCNHMXDYACOO-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)( =O)c4ccccc4)c(F)c2; O=C(N4CCN(c1ccc(c(F) c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C; CC (=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(= O)(=O)c4ccccc4 |
N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide |
4608 | 3SO ZINC000223254841 |
8 | C19 H19 N2 O6 P | InChI=1S/C19H19N2O6P/c1-1 2-19(23)17(14(10-20-12)11 -27-28(24,25)26)7-6-15(22 )8-13-9-21-18-5-3-2-4-16( 13)18/h2-7,9-10,21,23H,8, 11H2,1H3,(H2,24,25,26)/b7 -6+; UHCJSBYGRGJECF-VOTSOKGWSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[ nH]c3c2cccc3)O; Cc1c(c(c(cn1)COP(=O)(O)O )C=CC(=O)Cc2c[nH]c3c2cccc3)O; Cc1ncc(CO[ P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c 1O; O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3 c2ccccc2nc3)C; Cc1ncc(CO[P](O)(O)=O)c(\C =C\C(=O)Cc2c[nH]c3ccccc23)c1O |
{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate |
4609 | 3SP CHEMBL377303 ZINC000016052025 |
1 | C22 H33 N5 O4 S | InChI=1S/C22H33N5O4S/c23- 20(24)18-9-8-15(32-18)12- 26-21(30)17-7-4-10-27(17) 22(31)16(25-13-19(28)29)1 1-14-5-2-1-3-6-14/h8-9,14 ,16-17,25H,1-7,10-13H2,(H 3,23,24)(H,26,30)(H,28,29 )/t16-,17+/m1/s1; WWADFOUMUCMPEO-SJORKVTESA-N |
O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC (=O)O)CC2CCCCC2)CCC3; c1cc(sc1CNC(=O)C2C CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N; NC (=N)c1sc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3C CCCC3)NCC(O)=O)cc1; NC(=N)c1sc(CNC(=O)[C @@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O )cc1; [H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CC CN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N |
N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE |
4610 | 3SQ CHEMBL457835 ZINC000005075283 |
2 | C9 H7 F N2 | InChI=1S/C9H7FN2/c10-8-3- 1-7(2-4-8)9-5-11-6-12-9/h 1-6H,(H,11,12); QYDAFWKRBZYBOB-UHFFFAOYSA-N |
Fc2ccc(c1ncnc1)cc2; c1cc(ccc1c2c[nH]cn2) F; Fc1ccc(cc1)c2c[nH]cn2 |
4-(4-fluorophenyl)-1H-imidazole |
4611 | 3SR CHEMBL1469703 ZINC000020533290 |
1 | C22 H30 N6 O4 | InChI=1S/C22H30N6O4/c1-15 (2)7-8-28-17(23-19-18(28) 21(30)25(4)22(31)24(19)3) 14-26-9-11-27(12-10-26)20 (29)16-6-5-13-32-16/h5-6, 13,15H,7-12,14H2,1-4H3; AGUUKKXWABRVBZ-UHFFFAOYSA-N |
CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N( C)C(=O)N(C)C(=O)c14; CC(C)CCn1c(nc2c1C(= O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4; O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C) C)C)C)CC3)c4occc4 |
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione |
4612 | 3SS | 1 | C3 H6 O2 S2 | InChI=1S/C3H6O2S2/c4-3(5) 1-2-7-6/h6H,1-2H2,(H,4,5); CXXDUKKBFUFJDF-UHFFFAOYSA-N |
C(CSS)C(=O)O; OC(=O)CCSS; O=C(O)CCSS | 3-disulfanylpropanoic acid |
4613 | 3ST CHEMBL3416554 ZINC000002440212 |
1 | C19 H30 N6 O3 | InChI=1S/C19H30N6O3/c1-12 (2)5-10-25-14(11-24-8-6-1 3(7-9-24)16(20)26)21-17-1 5(25)18(27)23(4)19(28)22( 17)3/h12-13H,5-11H2,1-4H3 ,(H2,20,26); IOCDTSBNIYANHP-UHFFFAOYSA-N |
O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C (=O)N)CC3)C; CC(C)CCn1c(CN2CCC(CC2)C(N)= O)nc3N(C)C(=O)N(C)C(=O)c13; CC(C)CCn1c(n c2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N |
1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide |
4614 | 3SU CHEMBL3221942 ZINC000169325407 |
6 | C11 H8 Br N O2 S | InChI=1S/C11H8BrNO2S/c12- 7-1-2-8-6(3-10(16)11(14)1 5)5-13-9(8)4-7/h1-5,13,16 H,(H,14,15)/b10-3-; BTHAZQKLFQMXOX-KMKOMSMNSA-N |
OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12; O=C( O)C(\S)=C\c2c1ccc(Br)cc1nc2; c1cc2c(cc1B r)[nH]cc2/C=C(/C(=O)O)\S; OC(=O)C(S)=Cc1 c[nH]c2cc(Br)ccc12; c1cc2c(cc1Br)[nH]cc2 C=C(C(=O)O)S |
(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid |
4615 | 3SV ZINC000263621218 |
1 | C23 H40 O2 | InChI=1S/C23H40O2/c1-6-20 -11-8-12-21(22(20)14-13-1 7(2)3)15-18(4)9-7-10-19(5 )16-23(24)25/h15,17-19H,6 -14,16H2,1-5H3,(H,24,25)/ b21-15+/t18-,19-/m0/s1; XIXDFZCDSAMZDB-AQOSXKMFSA-N |
CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CC C(C)C; CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H]( C)CCC[C@H](C)CC(O)=O; CCC1=C(CCC(C)C)C(C CC1)=C[CH](C)CCC[CH](C)CC(O)=O; CCC1=C(C (=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(C)C; O=C( O)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C |
(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid |
4616 | 3SW CHEMBL3622723 ZINC000035813958 |
1 | C24 H34 O2 | InChI=1S/C24H34O2/c1-17(2 )11-14-23-21(9-6-10-22(23 )20-12-13-20)15-18(3)7-5- 8-19(4)16-24(25)26/h5,7-8 ,15-17,20H,6,9-14H2,1-4H3 ,(H,25,26)/b8-5+,18-7-,19 -16+,21-15+; SCCVQQDOUFNKGM-RBEOCVBDSA-N |
CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C (O)=O)C2CC2; CC(C)CCC1=C(CCCC1=CC(=CC=CC (=CC(=O)O)C)C)C2CC2; CC(C)CCC\1=C(CCC/C1 =C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2; O=C (O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)C CC(C)C)C)C; CC(C)CCC1=C(CCCC1=CC(C)=CC=C C(C)=CC(O)=O)C2CC2 |
(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid |
4617 | 3SX CHEMBL3317833 ZINC000222072750 |
2 | C24 H33 N3 O3 S | InChI=1S/C24H33N3O3S/c1-2 0(2)17-27(31(29,30)19-23- 7-5-4-6-8-23)18-22-9-11-2 4(12-10-22)26-15-13-25(14 -16-26)21(3)28/h4-12,20H, 13-19H2,1-3H3; CYRKYCCPWKLCDV-UHFFFAOYSA-N |
CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O )(=O)Cc3ccccc3; O=C(N3CCN(c1ccc(cc1)CN(C C(C)C)S(=O)(=O)Cc2ccccc2)CC3)C; CC(C)CN( Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)C c3ccccc3 |
N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide |
4618 | 3SY CHEMBL3186112 DB13526 ZINC000000391843 |
3 | C5 H12 O4 | InChI=1S/C5H12O4/c6-1-5(2 -7,3-8)4-9/h6-9H,1-4H2; WXZMFSXDPGVJKK-UHFFFAOYSA-N |
OCC(CO)(CO)CO; C(C(CO)(CO)CO)O | 2,2-bis(hydroxymethyl)propane-1,3-diol |
4619 | 3SZ CHEMBL1089334 ZINC000036382543 |
4 | C19 H23 N3 O6 S2 | InChI=1S/C19H23N3O6S2/c20 -15-3-1-4-16(13-15)29(23, 24)21-7-2-8-22(10-9-21)30 (25,26)17-5-6-18-19(14-17 )28-12-11-27-18/h1,3-6,13 -14H,2,7-12,20H2; GMHIOMMKSMSRLY-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O) c3ccc4c(c3)OCCO4)N; c1cc(cc(c1)S(=O)(=O) [N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCC O4)N; O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(= O)(=O)c3ccc4OCCOc4c3; Nc1cccc(c1)[S](=O) (=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3 |
3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline |
4620 | 3T0 ZINC000095644665 |
2 | C19 H16 Br N O3 S | InChI=1S/C19H16BrNO3S/c1- 12-3-5-13(6-4-12)11-21-18 (22)17(25-19(21)23)10-14- 9-15(20)7-8-16(14)24-2/h3 -10H,11H2,1-2H3/b17-10-; AMLZLORVKZAHOH-YVLHZVERSA-N |
Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br) /SC2=O; COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc (C)cc3)C2=O; Cc1ccc(cc1)CN2C(=O)C(=Cc3cc (ccc3OC)Br)SC2=O; COc1ccc(Br)cc1\C=C2/SC (=O)N(Cc3ccc(C)cc3)C2=O; O=C1S/C(C(=O)N1 Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC |
(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione |
4621 | 3T1 CHEMBL2177558 ZINC000000812932 |
4 | C26 H23 Cl N2 O3 | InChI=1S/C26H23ClN2O3/c1- 32-23-14-17(11-18(27)26(2 3)31)25-24-21(28-19-9-5-6 -10-20(19)29-25)12-16(13- 22(24)30)15-7-3-2-4-8-15/ h2-11,14,16,25,28-29,31H, 12-13H2,1H3/t16-,25-/m0/s 1; OSQNVTKXOKFBHH-LMKMVOKYSA-N |
COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc 4)Nc5ccccc5N2; COc1cc(cc(Cl)c1O)[C@@H]2N c3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5; C lc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O) CC(c3ccccc3)C4; COc1cc(cc(Cl)c1O)[CH]2Nc 3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5 |
(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
4622 | 3T2 CHEMBL3622724 ZINC000263620426 |
1 | C24 H36 O2 | InChI=1S/C24H36O2/c1-17(2 )13-14-23-21(11-8-12-22(2 3)18(3)4)15-19(5)9-7-10-2 0(6)16-24(25)26/h7,9-10,1 5-18H,8,11-14H2,1-6H3,(H, 25,26)/b10-7+,19-9-,20-16 +,21-15+; FMJPOOLCNCUSEB-QBSSGBIUSA-N |
O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC 1)CCC(C)C)C)C; CC(C)CCC\1=C(CCCC\1=C\C(C )=C/C=C/C(C)=C/C(O)=O)C(C)C; CC(C)CCC\1= C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C( C)C; CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O) O)C)C)C(C)C; CC(C)CCC1=C(CCCC1=CC(C)=CC= CC(C)=CC(O)=O)C(C)C |
(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid |
4623 | 3T3 | 1 | C24 H22 F N4 O3 Ru S4 | InChI=1S/C17H8FN3O3.C6H12 S3.CH4NS.Ru/c18-6-3-9-12- 13(17(24)21-16(12)23)11-8 -4-7(22)1-2-10(8)20-15(11 )14(9)19-5-6;1-2-8-5-6-9- 4-3-7-1;2-1-3;/h1-5H,(H3, 19,20,21,22,23,24);1-6H2; 2-3H,1H2;/q;;-1;+2/p-1; KMFJAEIVUNKAGT-UHFFFAOYSA-M |
c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C 7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9 )[N]CS; N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n 5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O )c69)CS; O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c 3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6 |
[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium; (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate; EM5 |
4624 | 3T4 CHEMBL5288197 ZINC000095920678 |
1 | C17 H12 Cl N3 O6 | InChI=1S/C17H12ClN3O6/c18 -12-3-4-13(15(6-12)27-9-1 6(22)23)17(24)20-8-10-1-2 -11(7-19)14(5-10)21(25)26 /h1-6H,8-9H2,(H,20,24)(H, 22,23); VTRDVRBVJGKWET-UHFFFAOYSA-N |
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c 2)[N+]([O-])=O; c1cc(c(cc1CNC(=O)c2ccc(c c2OCC(=O)O)Cl)[N+](=O)[O-])C#N; O=C(c1c( OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O -])=O)c2 |
{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid |
4625 | 3T5 CHEMBL1201302 ZINC000003876071 |
1 | C22 H30 F O8 P | InChI=1S/C22H30FO8P/c1-12 -8-16-15-5-4-13-9-14(24)6 -7-19(13,2)21(15,23)17(25 )10-20(16,3)22(12,27)18(2 6)11-31-32(28,29)30/h6-7, 9,12,15-17,25,27H,4-5,8,1 0-11H2,1-3H3,(H2,28,29,30 )/t12-,15+,16+,17+,19+,20 +,21+,22+/m1/s1; VQODGRNSFPNSQE-CXSFZGCWSA-N |
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(= O)COP(=O)(O)O)O)C)O)F)C; O=P(O)(O)OCC(=O )C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O )C3)CC4C)C; C[C@@H]1C[C@H]2[C@@H]3CCC4=C C(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1 (C(=O)COP(=O)(O)O)O)C)O)F)C; C[CH]1C[CH] 2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O )C[C]2(C)[C]1(O)C(=O)CO[P](O)(O)=O; C[C@ @H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C) [C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O )CO[P](O)(O)=O |
(11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate; Dexamethasone 21-phosphate |
4626 | 3T7 ZINC000223062370 |
1 | C20 H24 N10 O7 S2 | InChI=1S/C20H24N10O7S2/c2 1-39(35,36)20-25-24-19(38 -20)28(6-11-8-29(26-22-11 )13-4-2-1-3-5-13)7-12-9-3 0(27-23-12)18-17(34)16(33 )15(32)14(10-31)37-18/h1- 5,8-9,14-18,31-34H,6-7,10 H2,(H2,21,35,36)/t14-,15- ,16+,17-,18-/m1/s1; LSGCOZZUFANMGB-UYTYNIKBSA-N |
c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)C4C(C(C( C(O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N; c1ccc (cc1)n2cc(nn2)CN(Cc3cn(nn3)[C@H]4[C@@H]( [C@H]([C@@H]([C@H](O4)CO)O)O)O)c5nnc(s5) S(=O)(=O)N; N[S](=O)(=O)c1sc(nn1)N(Cc2cn (nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[ C@H]3O)Cc4cn(nn4)c5ccccc5; N[S](=O)(=O)c 1sc(nn1)N(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O )[CH](O)[CH]3O)Cc4cn(nn4)c5ccccc5; O=S(= O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O) C3O)Cc5nnn(c4ccccc4)c5)N |
2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole |
4627 | 3T8 CHEMBL1950037 ZINC000082155288 |
1 | C28 H29 Cl N4 O4 S | InChI=1S/C28H29ClN4O4S/c1 -30-26(34)18-4-6-20-23(15 -18)37-13-8-17-16-24(38-2 5(17)20)28(36)32(3)22-7-5 -19(14-21(22)29)27(35)33- 11-9-31(2)10-12-33/h4-7,1 4-16H,8-13H2,1-3H3,(H,30, 34); TVUWQOATJJJPPP-UHFFFAOYSA-N |
CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C )c4ccc(cc4Cl)C(=O)N5CCN(CC5)C; O=C(N1CCN (C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C (=O)NC)cc5OCCc3c4)C; CNC(=O)c1ccc2c(OCCc 3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN (C)CC5)c1 |
N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide |
4628 | 3T9 ZINC000095921310 |
1 | C19 H15 N3 O2 | InChI=1S/C19H15N3O2/c1-24 -17-11-13(7-10-16(17)23)1 5-9-8-14-18(21-22-19(14)2 0-15)12-5-3-2-4-6-12/h2-1 1,23H,1H3,(H,20,21,22); CCYHSISZPCXEEF-UHFFFAOYSA-N |
COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4; n2c(ccc3c(c1ccccc1)nnc23)c4ccc(O)c(OC)c 4 |
2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol |
4629 | 3TA CHEMBL1945804 ZINC000082157359 |
1 | C23 H25 Cl N6 S | InChI=1S/C23H25ClN6S/c1-1 4-19(9-15(12-25-14)5-4-8- 30(2)3)28-23-26-13-16-10- 21(31)27-20-11-17(24)6-7- 18(20)22(16)29-23/h6-7,9, 11-13H,4-5,8,10H2,1-3H3,( H,27,31)(H,26,28,29); MYVQSDVXBZNNLF-UHFFFAOYSA-N |
CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl) ccc4c3n2)c1; Clc4cc2c(c1nc(ncc1CC(=S)N2) Nc3cc(cnc3C)CCCN(C)C)cc4; Cc1c(cc(cn1)CC CN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl |
9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one; MLN0905 |
4630 | 3TB ZINC000098208466 |
1 | C24 H38 N7 O7 P | InChI=1S/C24H38N7O7P/c25- 19(12-15-6-2-1-3-7-15)23( 34)30-17(14-38-39(35,36)3 7)13-16-8-4-9-18(16)22(33 )31-20(21(26)32)10-5-11-2 9-24(27)28/h1-3,6-7,13,17 -20H,4-5,8-12,14,25H2,(H2 ,26,32)(H,30,34)(H,31,33) (H4,27,28,29)(H2,35,36,37 )/b16-13+/t17-,18-,19+,20 +/m1/s1; UFUNWHANDTZFCQ-BELXZNSDSA-N |
c1ccc(cc1)CC(C(=O)NC(COP(=O)(O)O)C=C2CCC C2C(=O)NC(CCCNC(=N)N)C(=O)N)N; N[C@@H](C c1ccccc1)C(=O)N[C@@H](CO[P](O)(O)=O)\C=C \2CCC[C@H]\2C(=O)N[C@@H](CCCNC(N)=N)C(N) =O; [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O) [C@@H]\1CCC/C1=C\[C@H](COP(=O)(O)O)NC(=O )[C@H](Cc2ccccc2)N; N[CH](Cc1ccccc1)C(=O )N[CH](CO[P](O)(O)=O)C=C2CCC[CH]2C(=O)N[ CH](CCCNC(N)=N)C(N)=O; O=C(NC(C(=O)N)CCC NC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1 )COP(=O)(O)O)/CCC2 |
N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide |
4631 | 3TC CHEMBL141 DB00709 ZINC000000012346 |
2 | C8 H11 N3 O3 S | InChI=1S/C8H11N3O3S/c9-5- 1-2-11(8(13)10-5)6-4-15-7 (3-12)14-6/h1-2,6-7,12H,3 -4H2,(H2,9,10,13)/t6-,7+/ m0/s1; JTEGQNOMFQHVDC-NKWVEPMBSA-N |
C1C(OC(S1)CO)N2C=CC(=NC2=O)N; C1[C@H](O[ C@H](S1)CO)N2C=CC(=NC2=O)N; NC1=NC(=O)N( C=C1)[CH]2CS[CH](CO)O2; NC1=NC(=O)N(C=C1 )[C@@H]2CS[C@H](CO)O2; O=C1N=C(N)C=CN1C2 OC(SC2)CO |
4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE; (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR |
4632 | 3TD ZINC000064746411 |
0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 2-9(15)4(2-11-10(12)16)8- 7(14)6(13)5(21-8)3-20-22( 17,18)19/h2,5-8,13-14H,3H 2,1H3,(H,11,16)(H2,17,18, 19)/t5-,6-,7-,8+/m1/s1; XBPGZENOIJPXSD-XUTVFYLZSA-N |
CN1C(=O)NC=C([C@@H]2O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]2O)C1=O; CN1C(=O)C(=CNC1= O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O )O)O)O; CN1C(=O)NC=C([CH]2O[CH](CO[P](O) (O)=O)[CH](O)[CH]2O)C1=O; O=C1NC=C(C(=O) N1C)C2OC(COP(=O)(O)O)C(O)C2O; CN1C(=O)C( =CNC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O |
(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol |
4633 | 3TE CHEMBL3770903 ZINC000000818861 |
2 | C22 H20 N4 O S2 | InChI=1S/C22H20N4OS2/c1-1 4-10-15(2)25-22(24-14)28- 13-20(27)26-21-23-12-18(2 9-21)11-17-8-5-7-16-6-3-4 -9-19(16)17/h3-10,12H,11, 13H2,1-2H3,(H,23,26,27); MENNDDDTIIZDDN-UHFFFAOYSA-N |
O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc( n4)C)C; Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3 cccc4c3cccc4)C; Cc1cc(C)nc(SCC(=O)Nc2sc( Cc3cccc4ccccc34)cn2)n1 |
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide |
4634 | 3TF ZINC000087529965 |
3 | C43 H80 O10 | InChI=1S/C43H80O10/c1-3-5 -7-9-11-13-15-17-18-20-22 -24-26-28-30-32-39(46)52- 36(35-51-43-42(49)41(48)4 0(47)37(33-44)53-43)34-50 -38(45)31-29-27-25-23-21- 19-16-14-12-10-8-6-4-2/h1 3,15,36-37,40-44,47-49H,3 -12,14,16-35H2,1-2H3/b15- 13-/t36-,37-,40-,41+,42-, 43+/m1/s1; FJAAFGBZVPKOCR-HBHGLPGMSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@ @H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O )CCCCCCCCC/C=C\CCCCCC; CCCCCCCCCCCCCCCC( =O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCC CCCCCCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[ CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O )OC(=O)CCCCCCCCCC=CCCCCCC; CCCCCCCCCCCCC CCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H]( O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CC CCCC; O=C(OCC(OC(=O)CCCCCCCCC\C=C/CCCCCC )COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC |
(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate |
4635 | 3TG CHEMBL4166126 ZINC000095920840 |
2 | C19 H18 N2 O | InChI=1S/C19H18N2O/c22-18 (14-21-12-11-20-15-21)13- 19(16-7-3-1-4-8-16)17-9-5 -2-6-10-17/h1-12,15,19H,1 3-14H2; SRAWFXXOZVYZRX-UHFFFAOYSA-N |
c1ccc(cc1)C(CC(=O)Cn2ccnc2)c3ccccc3; O=C (CC(c1ccccc1)c2ccccc2)Cn3ccnc3 |
1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one |
4636 | 3TH DB07066 ZINC000034855090 |
1 | C16 H12 Cl N3 O2 S | InChI=1S/C16H12ClN3O2S/c1 7-13-7-9-6-12(20-16(9)23- 13)15(22)19-11-5-8-3-1-2- 4-10(8)18-14(11)21/h1-4,6 -7,11,20H,5H2,(H,18,21)(H ,19,22)/t11-/m1/s1; LJAHIGGEXIWVJG-LLVKDONJSA-N |
c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[ nH]3)Cl; c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O )c3cc4cc(sc4[nH]3)Cl; Clc1sc2[nH]c(cc2c1 )C(=O)N[C@@H]3Cc4ccccc4NC3=O; Clc1sc2[nH ]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O; Clc2 sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4 |
2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE |
4637 | 3TI CHEMBL3191236 ZINC000100248218 |
1 | C17 H13 N O2 | InChI=1S/C17H13NO2/c19-14 -8-6-13(7-9-14)18-11-16-1 5-4-2-1-3-12(15)5-10-17(1 6)20/h1-11,19-20H/b18-11+; KPLUVIWNJYXFQT-WOJGMQOQSA-N |
Oc3ccc(\N=C\c1c2c(ccc1O)cccc2)cc3; c1ccc 2c(c1)ccc(c2C=Nc3ccc(cc3)O)O; Oc1ccc(cc1 )N=Cc2c(O)ccc3ccccc23; c1ccc2c(c1)ccc(c2 /C=N/c3ccc(cc3)O)O |
1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol |
4638 | 3TJ CHEMBL411612 ZINC000028656079 |
4 | C9 H11 F N2 O2 S | InChI=1S/C9H11FN2O2S/c1-2 -12-6-11-15(13,14)9-5-7(1 0)3-4-8(9)12/h3-5,11H,2,6 H2,1H3; MALNTEMXARBOND-UHFFFAOYSA-N |
CCN1CN[S](=O)(=O)c2cc(F)ccc12; Fc1ccc2c( c1)S(=O)(=O)NCN2CC; CCN1CNS(=O)(=O)c2c1c cc(c2)F |
4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide |
4639 | 3TK CHEMBL3769988 ZINC000000818843 |
1 | C18 H18 N4 O S2 | InChI=1S/C18H18N4OS2/c1-1 2-8-13(2)21-18(20-12)24-1 1-16(23)22-17-19-10-15(25 -17)9-14-6-4-3-5-7-14/h3- 8,10H,9,11H2,1-2H3,(H,19, 22,23); LHMBJRUBDQYYSV-UHFFFAOYSA-N |
Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3ccccc3)cn2)n1 ; Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3ccccc3 )C; O=C(Nc1ncc(s1)Cc2ccccc2)CSc3nc(cc(n3 )C)C |
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide |
4640 | 3TL CHEMBL449611 ZINC000150340941 |
44 | C50 H64 N6 O10 | InChI=1S/C50H64N6O10/c1-3 1(2)41(55-45(59)33(5)51-4 9(63)65-29-37-23-15-9-16- 24-37)47(61)53-39(27-35-1 9-11-7-12-20-35)43(57)44( 58)40(28-36-21-13-8-14-22 -36)54-48(62)42(32(3)4)56 -46(60)34(6)52-50(64)66-3 0-38-25-17-10-18-26-38/h7 -26,31-34,39-44,57-58H,27 -30H2,1-6H3,(H,51,63)(H,5 2,64)(H,53,61)(H,54,62)(H ,55,59)(H,56,60)/t33-,34- ,39-,40-,41-,42-,43+,44+/ m0/s1; BJJPNOGMLLUCER-KUTQPOQPSA-N |
CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2 )NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc 3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4; C[C@@H ](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc cc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[ C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc 3)O)O)NC(=O)OCc4ccccc4; CC(C)[C@H](NC(=O )[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C c2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc 3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4c cccc4)C(C)C; O=C(OCc1ccccc1)NC(C(=O)NC(C (=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O )C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C( C)C)C; CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1 ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]( O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C )NC(=O)OCc4ccccc4)C(C)C |
benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate; TL-3, C2 symmetric inhibitor |
4641 | 3TN ZINC000038377702 |
1 | C24 H28 O4 | InChI=1S/C24H28O4/c1-23(2 )10-11-24(3,4)19-14-21(28 -5)17(13-18(19)23)16-12-1 5(6-8-20(16)25)7-9-22(26) 27/h6-9,12-14,25H,10-11H2 ,1-5H3,(H,26,27)/b9-7+; HEFCFLAGDDRJLE-VQHVLOKHSA-N |
CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(= O)O)(C)C)C; COc1cc2c(cc1c3cc(C=CC(O)=O)c cc3O)C(C)(C)CCC2(C)C; CC1(CCC(c2c1cc(c(c 2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C; COc1 cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CC C2(C)C; O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C (CCC2(C)C)(C)C)c(O)cc3 |
(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID |
4642 | 3TO CHEMBL569654 ZINC000045260081 |
2 | C20 H23 N3 O | InChI=1S/C20H23N3O/c1-23( 15-19-8-4-12-24-19)14-17- 6-2-5-16(13-17)9-10-18-7- 3-11-22-20(18)21/h2-8,11- 13H,9-10,14-15H2,1H3,(H2, 21,22); PGBSGPMEMSPFFE-UHFFFAOYSA-N |
C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3; CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3; CN(C c1occc1)Cc2cccc(CCc3cccnc3N)c2 |
3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine |
4643 | 3TP CHEMBL374936 DB07067 ZINC000014948434 |
2 | C17 H22 N4 O4 S | InChI=1S/C17H22N4O4S/c1-1 1(14(18)17(22)21-9-3-4-10 -21)16-19-15(20-25-16)12- 5-7-13(8-6-12)26(2,23)24/ h5-8,11,14H,3-4,9-10,18H2 ,1-2H3/t11-,14-/m0/s1; SQCDMTZMCHZYGO-FZMZJTMJSA-N |
CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O) N3CCCC3)N; C[C@H](c1nc(no1)c2ccc(cc2)S(= O)(=O)C)[C@@H](C(=O)N3CCCC3)N; O=C(N1CCC C1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C ; C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2) c3ccc(cc3)[S](C)(=O)=O; C[CH]([CH](N)C(= O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)= O |
(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE |
4644 | 3TQ | 2 | C24 H29 N3 O3 S | InChI=1S/C24H29N3O3S/c1-1 7(2)16-27-11-8-21(9-12-27 )31(29)20-5-3-18(4-6-20)1 4-26-24(28)22-13-19-7-10- 25-15-23(19)30-22/h3-7,10 ,13,15,17,21H,8-9,11-12,1 4,16H2,1-2H3,(H,26,28)/t3 1-/m1/s1; CIUHVWRNTOWXDH-WJOKGBTCSA-N |
CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3 cc4ccncc4o3; CC(C)CN1CCC(CC1)[S](=O)c2cc c(CNC(=O)c3oc4cnccc4c3)cc2; CC(C)CN1CCC( CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)c c2; O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C 4CCN(CC(C)C)CC4 |
N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide |
4645 | 3TR CHEMBL232801 ZINC000016889962 |
44 | C2 H4 N4 | InChI=1S/C2H4N4/c3-2-4-1- 5-6-2/h1H,(H3,3,4,5,6); KLSJWNVTNUYHDU-UHFFFAOYSA-N |
c1[nH]nc(n1)N; Nc1n[nH]cn1; n1c(nnc1)N | 3-AMINO-1,2,4-TRIAZOLE; AMITROLE |
4646 | 3TS ZINC000098208467 |
0 | C30 H50 Cl N5 O14 | InChI=1S/C30H50ClN5O14/c3 1-11-3-1-10(2-4-11)9-44-2 5-15(7-37)46-29(18(36)22( 25)42)48-24-13(34)5-12(33 )19(39)27(24)50-30-23(43) 26(16(8-38)47-30)49-28-17 (35)21(41)20(40)14(6-32)4 5-28/h1-4,12-30,37-43H,5- 9,32-36H2/t12-,13+,14+,15 -,16-,17-,18-,19+,20-,21- ,22-,23-,24-,25-,26-,27-, 28-,29-,30+/m1/s1; OUULYOBVYWOPRB-JCNXQQRHSA-N |
c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([ C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]([C@ H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O[C@ @H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O )N)O)O)N)N)CO)Cl; Clc1ccc(cc1)COC2C(O)C( N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3O C(CN)C(O)C(O)C3N)C4O)CO; c1cc(ccc1COC2C( OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC 5C(C(C(C(O5)CN)O)O)N)O)O)N)N)CO)Cl; NC[C H]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH ]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH] (CO)[CH](OCc5ccc(Cl)cc5)[CH](O)[CH]4N)[C H](N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@ H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C @@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C @H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@ H]4N)[C@H](N)[C@@H](O)[C@@H]1O |
(2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol |
4647 | 3TT ZINC000098208468 |
1 | C8 H15 N4 O11 P3 S | InChI=1S/C8H15N4O11P3S/c9 -5-1-2-12(8(13)10-5)6-4-2 7-7(22-6)3-21-26(19,20)23 -25(17,18)11-24(14,15)16/ h1-2,6-7H,3-4H2,(H,19,20) (H2,9,10,13)(H4,11,14,15, 16,17,18)/t6-,7+/m0/s1; KGYPGPIERPVYLF-NKWVEPMBSA-N |
NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O )O[P](O)(=O)N[P](O)(O)=O)O2; C1C(OC(S1)C OP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2 =O)N; NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO [P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2; C1 [C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)( O)O)O)N2C=CC(=NC2=O)N |
[[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid |
4648 | 3TU CHEMBL1738740 ZINC000066165938 |
1 | C24 H21 N5 O6 S | InChI=1S/C24H21N5O6S/c25- 24-27-20(32)19-18-11(2-1- 3-16(18)36-21(19)28-24)9- 26-13-4-5-14-12(8-13)10-2 9(22(14)33)15(23(34)35)6- 7-17(30)31/h1-5,8,15,26H, 6-7,9-10H2,(H,30,31)(H,34 ,35)(H3,25,27,28,32)/t15- /m0/s1; QPDXRVRRCIFNSL-HNNXBMFYSA-N |
NC1=Nc2sc3cccc(CNc4ccc5c(CN([CH](CCC(O)= O)C(O)=O)C5=O)c4)c3c2C(=O)N1; NC1=Nc2sc3 cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O )C5=O)c4)c3c2C(=O)N1; c1cc(c2c(c1)sc3c2C (=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)[C@@H] (CCC(=O)O)C(=O)O; O=C(O)C(N5C(=O)c1c(cc( cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)C5)C CC(=O)O; c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N) CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O |
(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid |
4649 | 3TV CHEMBL2333418 ZINC000095589548 |
14 | C9 H9 F4 N O2 S2 | InChI=1S/C9H9F4NO2S2/c1-2 -3-17-8-4(10)6(12)9(18(14 ,15)16)7(13)5(8)11/h2-3H2 ,1H3,(H2,14,15,16); LKPIFWBRFVJTMY-UHFFFAOYSA-N |
CCCSc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; CCCS c1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O; O=S(=O )(c1c(F)c(F)c(SCCC)c(F)c1F)N |
2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide |
4650 | 3TW CHEMBL3798149 ZINC000221805387 |
2 | C20 H18 N4 O3 | InChI=1S/C20H18N4O3/c1-26 -10-11-27-17-7-9-18-14(12 -17)2-8-19(21-18)20-13-24 (23-22-20)15-3-5-16(25)6- 4-15/h2-9,12-13,25H,10-11 H2,1H3; RDMXBXKUWXFIGH-UHFFFAOYSA-N |
n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC) cc4; COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4c cc(cc4)O; COCCOc1ccc2nc(ccc2c1)c3cn(nn3) c4ccc(O)cc4 |
4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol |
4651 | 3TX CHEMBL3953102 ZINC000221805312 |
12 | C17 H12 N4 O | InChI=1S/C17H12N4O/c22-14 -8-6-13(7-9-14)21-11-17(1 9-20-21)16-10-5-12-3-1-2- 4-15(12)18-16/h1-11,22H; QSDNOMVFORBNKO-UHFFFAOYSA-N |
n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4; c1 ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O; Oc 1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3 |
4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol |
4652 | 3TY ZINC000058638490 |
0 | C16 H17 N3 O4 | InChI=1S/C16H17N3O4/c17-1 2(16(22)23)6-11-7-13(15(2 1)8-14(11)20)19-18-9-10-4 -2-1-3-5-10/h1-5,7-8,12,1 8,21H,6,9,17H2,(H,22,23)/ b19-13+/t12-/m0/s1; NERVXQLOUNZHAC-NHLWYUBBSA-N |
N[CH](CC1=CC(=NNCc2ccccc2)C(=CC1=O)O)C(O )=O; O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C (=O)O)N; N[C@@H](CC1=CC(=N\NCc2ccccc2)/C (=CC1=O)O)C(O)=O; c1ccc(cc1)CNN=C2C=C(C( =O)C=C2O)CC(C(=O)O)N; c1ccc(cc1)CN/N=C/2 \C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N |
3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE |
4653 | 3TZ CHEMBL1738741 ZINC000066167057 |
1 | C23 H21 N5 O6 S | InChI=1S/C23H21N5O6S/c24- 23-27-20(32)18-17-12(2-1- 3-15(17)35-21(18)28-23)10 -25-13-6-4-11(5-7-13)19(3 1)26-14(22(33)34)8-9-16(2 9)30/h1-7,14,25H,8-10H2,( H,26,31)(H,29,30)(H,33,34 )(H3,24,27,28,32)/t14-/m0 /s1; GLRZVZIDWYADTN-AWEZNQCLSA-N |
O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(N C(=O)c23)N)ccc4)CCC(=O)O; c1cc(c2c(c1)sc 3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)N[C@@H ](CCC(=O)O)C(=O)O; NC1=Nc2sc3cccc(CNc4cc c(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)c3c2C(= O)N1; NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[ C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1; c1cc( c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C( =O)NC(CCC(=O)O)C(=O)O |
N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid |
4654 | 3U0 | 0 | C10 H13 N3 O2 | InChI=1S/C10H13N3O2/c11-1 0(12)13-6-8-3-1-7(2-4-8)5 -9(14)15/h1-4H,5-6H2,(H,1 4,15)(H4,11,12,13); VRFIQGHKZCJHDG-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)O)CNC(=N)N; [H]/N=C(\N)/N Cc1ccc(cc1)CC(=O)O; NC(=N)NCc1ccc(CC(O)= O)cc1 |
2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid; 2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic acid |
4655 | 3U1 CHEMBL3393706 ZINC000150136037 |
1 | C24 H21 F2 N5 O | InChI=1S/C24H21F2N5O/c25- 16-2-1-3-17(26)22(16)14-4 -5-18-15(10-14)23(31-30-1 8)19-11-28-13-21(29-19)32 -20-12-27-9-8-24(20)6-7-2 4/h1-5,10-11,13,20,27H,6- 9,12H2,(H,30,31)/t20-/m0/ s1; FCGLYPSBPNFQRF-FQEVSTJZSA-N |
c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc (n4)O[C@H]5CNCCC56CC6)F; Fc6cccc(F)c6c1c c2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5; F c1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNC CC56CC6)n4)c3c2; Fc1cccc(F)c1c2ccc3[nH]n c(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2; c1cc (c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4) OC5CNCCC56CC6)F |
3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole |
4656 | 3U2 ZINC000263620718 |
3 | C14 H19 N O4 | InChI=1S/C14H19NO4/c1-8-1 0(7-11(16)13(18)12(8)17)1 5-14(19)9-5-3-2-4-6-9/h2- 6,8,10-13,16-18H,7H2,1H3, (H,15,19)/t8-,10+,11-,12- ,13+/m1/s1; LSIKOCGDCMQNSQ-GIVNFFOOSA-N |
C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O )NC(=O)c2ccccc2; C[CH]1[CH](O)[CH](O)[CH ](O)C[CH]1NC(=O)c2ccccc2; C[C@H]1[C@@H]( O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc 2; CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2; O=C (NC1C(C(O)C(O)C(O)C1)C)c2ccccc2 |
N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide |
4657 | 3U3 ZINC000263620643 |
4 | C9 H17 N O4 | InChI=1S/C9H17NO4/c1-4-6( 10-5(2)11)3-7(12)9(14)8(4 )13/h4,6-9,12-14H,3H2,1-2 H3,(H,10,11)/t4-,6+,7-,8- ,9+/m1/s1; KFWZFLHIHNMMRU-ACWCSBLCSA-N |
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H] 1NC(C)=O; C[CH]1[CH](O)[CH](O)[CH](O)C[C H]1NC(C)=O; CC1C(CC(C(C1O)O)O)NC(=O)C; C [C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O) NC(=O)C; O=C(NC1C(C(O)C(O)C(O)C1)C)C |
N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide |
4658 | 3U4 CHEMBL114383 ZINC000000164451 |
3 | C7 H5 F O2 | InChI=1S/C7H5FO2/c8-6-4-2 -1-3-5(6)7(9)10/h1-4H,(H, 9,10); NSTREUWFTAOOKS-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)O)F; Fc1ccccc1C(=O)O; OC (=O)c1ccccc1F |
2-fluorobenzoic acid |
4659 | 3U5 CHEMBL3394059 ZINC000215992697 |
1 | C19 H13 N5 S | InChI=1S/C19H13N5S/c20-19 -22-10-17(25-19)12-5-6-16 -14(8-12)18(24-23-16)13-7 -11-3-1-2-4-15(11)21-9-13 /h1-10H,(H2,20,22)(H,23,2 4); GQCHSJRNLCGUAC-UHFFFAOYSA-N |
Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3 c2; c1ccc2c(c1)cc(cn2)c3c4cc(ccc4n[nH]3) c5cnc(s5)N; n1cc(sc1N)c5cc4c(c2cc3ccccc3 nc2)nnc4cc5 |
5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine |
4660 | 3U6 CHEMBL3394069 ZINC000204769688 |
1 | C20 H20 N6 S | InChI=1S/C20H20N6S/c21-20 -26-25-19(27-20)12-8-9-16 -14(10-12)15(11-22-16)17- 6-3-7-18(24-17)23-13-4-1- 2-5-13/h3,6-11,13,22H,1-2 ,4-5H2,(H2,21,26)(H,23,24 ); LYSVYDGAEVIKAF-UHFFFAOYSA-N |
Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n 4)c3c2; n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4C CCC4)ccc5)N; c1cc(nc(c1)NC2CCCC2)c3c[nH] c4c3cc(cc4)c5nnc(s5)N |
6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine |
4661 | 3U7 ZINC000263620701 |
4 | C16 H16 Cl2 N2 O4 | InChI=1S/C16H16Cl2N2O4/c1 7-15-10(11(21)4-6-13-19-7 -8-20-13)3-5-12(16(15)18) 24-9-1-2-14(22)23/h3,5,7- 8H,1-2,4,6,9H2,(H,19,20)( H,22,23); LHJXZHKKMFVTIF-UHFFFAOYSA-N |
c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC (=O)O; O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CC c2nccn2; OC(=O)CCCOc1ccc(C(=O)CCc2[nH]cc n2)c(Cl)c1Cl |
4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
4662 | 3U8 ZINC000263621295 |
3 | C16 H17 Cl N2 O4 | InChI=1S/C16H17ClN2O4/c17 -12-10-11(13(20)4-6-15-18 -7-8-19-15)3-5-14(12)23-9 -1-2-16(21)22/h3,5,7-8,10 H,1-2,4,6,9H2,(H,18,19)(H ,21,22); YQQKFBDTNKJUPT-UHFFFAOYSA-N |
c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O) O; O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn 2; OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]cc n2 |
4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
4663 | 3U9 CHEMBL3286808 ZINC000098208469 |
4 | C17 H18 F N5 O2 | InChI=1S/C17H18FN5O2/c1-1 0(13-7-12(18)4-5-15(13)24 -3)25-16-6-11(8-20-17(16) 19)14-9-21-22-23(14)2/h4- 10H,1-3H3,(H2,19,20)/t10- /m1/s1; GXUFIECYEKHMLD-SNVBAGLBSA-N |
C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3 C; Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C )C; COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cn nn3C; COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N) c3cnnn3C; CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c 3cnnn3C |
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine |
4664 | 3UA CHEMBL4637799 ZINC000222802935 |
3 | C15 H20 F4 N2 O15 P2 | InChI=1S/C15H20F4N2O15P2/ c16-14(17)10(5(23)3-22)34 -12(15(14,18)19)35-38(30, 31)36-37(28,29)32-4-6-8(2 5)9(26)11(33-6)21-2-1-7(2 4)20-13(21)27/h1-2,5-6,8- 12,22-23,25-26H,3-4H2,(H, 28,29)(H,30,31)(H,20,24,2 7)/t5-,6-,8-,9-,10+,11-,1 2-/m1/s1; QGSSIXQRPAELEQ-UMEAPJPCSA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@ @H](O3)[C@@H](CO)O)(F)F)(F)F)O)O; OC[CH] (O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[C H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C (F)(F)C1(F)F; C1=CN(C(=O)NC1=O)C2C(C(C(O 2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O) (F)F)(F)F)O)O; OC[C@@H](O)[C@@H]1O[C@H]( O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@ H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1( F)F; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(= O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O |
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4665 | 3UB | 1 | C13 H20 N O5 P | InChI=1S/C13H20NO5P/c1-10 (2)19-20(16,17)11(3)14-13 (15)18-9-12-7-5-4-6-8-12/ h4-8,10-11H,9H2,1-3H3,(H, 14,15)(H,16,17)/t11-/m1/s 1; DRLKMEFBZYZZJV-LLVKDONJSA-N |
CC(C)OP(=O)(C(C)NC(=O)OCc1ccccc1)O; CC(C )O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1; O= P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C; C[C@H] (NC(=O)OCc1ccccc1)[P@](=O)(O)OC(C)C; CC( C)O[P](O)(=O)[CH](C)NC(=O)OCc1ccccc1 |
propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate |
4666 | 3UC ZINC000222803019 |
3 | C15 H20 F4 N2 O15 P2 | InChI=1S/C15H20F4N2O15P2/ c16-14(17)10(26)5(3-22)34 -12(15(14,18)19)35-38(30, 31)36-37(28,29)32-4-6-8(2 4)9(25)11(33-6)21-2-1-7(2 3)20-13(21)27/h1-2,5-6,8- 12,22,24-26H,3-4H2,(H,28, 29)(H,30,31)(H,20,23,27)/ t5-,6-,8-,9-,10+,11-,12-/ m1/s1; MUYRTPUNBLMMOR-UMEAPJPCSA-N |
OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)N C3=O)C(F)(F)C(F)(F)[C@H]1O; OC[CH]1O[CH] (O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH] (O)[CH]2O)N3C=CC(=O)NC3=O)C(F)(F)C(F)(F) [CH]1O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CO P(=O)(OP(=O)(OC3OC(C(O)C(F)(F)C3(F)F)CO) O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O) (O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)(F)F)(F)F )O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@ H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C (C([C@H]([C@H](O3)CO)O)(F)F)(F)F)O)O |
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4667 | 3UD CHEMBL3407575 ZINC000217119114 |
1 | C37 H41 Cl2 F N2 O7 S | InChI=1S/C37H41Cl2FN2O7S/ c1-36(2,3)50(47,48)20-30( 21-9-10-21)42-33(23-11-14 -28(39)29(40)16-23)27(22- 7-6-8-24(38)15-22)18-37(4 ,35(42)46)19-32(43)41-25- 12-13-26(34(44)45)31(17-2 5)49-5/h6-8,11-17,21,27,3 0,33H,9-10,18-20H2,1-5H3, (H,41,43)(H,44,45)/t27-,3 0-,33-,37-/m1/s1; QGOICCMBEDDFCI-NXQGQTBASA-N |
C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O )(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cc cc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O; CO c1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@ H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc (Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O; O=C( O)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)( =O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4 cccc(Cl)c4)C5)C; COc1cc(NC(=O)C[C]2(C)C[ CH]([CH](N([CH](C[S](=O)(=O)C(C)(C)C)C3C C3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc 1C(O)=O; CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C )(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl )CC(=O)Nc5ccc(c(c5)OC)C(=O)O |
4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid |
4668 | 3UE ZINC000019759080 |
4 | C25 H25 N3 O3 | InChI=1S/C25H25N3O3/c1-19 -18-22(12-13-23(19)28(30) 31)25(29)27-16-14-26(15-1 7-27)24(20-8-4-2-5-9-20)2 1-10-6-3-7-11-21/h2-13,18 ,24H,14-17H2,1H3; FJZPDGSOVGNVJO-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2cc ccc2)c3ccccc3)CC4; Cc1cc(ccc1[N+](=O)[O- ])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4; Cc 1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3 ccccc3)c4ccccc4 |
[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone |
4669 | 3UF CHEMBL106848 ZINC000005570041 |
2 | C8 H11 N O3 S2 | InChI=1S/C8H11NO3S2/c9-14 (11,12)8-3-1-7(2-4-8)13-6 -5-10/h1-4,10H,5-6H2,(H2, 9,11,12); LTXDVFFEVZJDGT-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(SCCO)cc1; c1cc(ccc1SCC O)S(=O)(=O)N; O=S(=O)(c1ccc(SCCO)cc1)N |
4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide |
4670 | 3UG CHEMBL3797893 ZINC000263621146 |
2 | C11 H12 F4 N2 O2 S | InChI=1S/C11H12F4N2O2S/c1 2-6-8(14)11(20(16,18)19)9 (15)7(13)10(6)17-4-2-1-3- 5-17/h1-5H2,(H2,16,18,19); VVFJHOCIYNHEFY-UHFFFAOYSA-N |
C1CCN(CC1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F ; N[S](=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c 1F; O=S(=O)(N)c1c(F)c(F)c(c(F)c1F)N2CCCC C2 |
2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide |
4671 | 3UH ZINC000263621259 |
1 | C22 H18 N2 O6 | InChI=1S/C22H18N2O6/c25-2 1(26)14-30-20-10-9-17(16- 6-2-1-3-7-16)12-19(20)22( 27)23-13-15-5-4-8-18(11-1 5)24(28)29/h1-12H,13-14H2 ,(H,23,27)(H,25,26); YDJQSGAIAXGWHG-UHFFFAOYSA-N |
OC(=O)COc1ccc(cc1C(=O)NCc2cccc(c2)[N+]([ O-])=O)c3ccccc3; [O-][N+](=O)c1cccc(c1)C NC(=O)c2cc(ccc2OCC(=O)O)c3ccccc3; c1ccc( cc1)c2ccc(c(c2)C(=O)NCc3cccc(c3)[N+](=O) [O-])OCC(=O)O |
({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid |
4672 | 3UI | 1 | C21 H23 Cl F3 N3 O4 S | InChI=1S/C21H23ClF3N3O4S/ c1-2-33(30,31)19-4-3-16(2 2)9-15(19)13-27-20(29)14- 10-17(28-7-5-26-6-8-28)12 -18(11-14)32-21(23,24)25/ h3-4,9-12,26H,2,5-8,13H2, 1H3,(H,27,29); FNPFZOPPAGELAN-UHFFFAOYSA-N |
CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC (F)(F)F)N3CCNCC3)Cl; CC[S](=O)(=O)c1ccc( Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNC C3 |
N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide |
4673 | 3UJ CHEMBL3414623 ZINC000231558920 |
1 | C36 H42 N6 O | InChI=1S/C36H42N6O/c1-28- 27-42(34-11-4-2-9-32(28)3 4)22-19-40-17-20-41(21-18 -40)35-12-5-3-10-33(35)30 -23-29(26-37)24-31(25-30) 36(43)38-13-8-16-39-14-6- 7-15-39/h2-5,9-12,23-25,2 7H,6-8,13-22H2,1H3,(H,38, 43); PNYRDVBFYVDJJI-UHFFFAOYSA-N |
Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(= O)NCCCN5CCCC5)C#N)c6ccccc16; Cc1cn(c2c1c ccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O )NCCCN6CCCC6)C#N; N#Cc2cc(cc(C(=O)NCCCN1 CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4) C)CC5 |
5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide |
4674 | 3UK ZINC000263621251 |
9 | C17 H19 N6 O8 P | InChI=1S/C17H19N6O8P/c18- 9-4-2-1-3-8(9)17(26)31-32 (27,28)29-5-10-12(24)13(2 5)16(30-10)23-7-22-11-14( 19)20-6-21-15(11)23/h1-4, 6-7,10,12-13,16,24-25H,5, 18H2,(H,27,28)(H2,19,20,2 1)/t10-,12-,13-,16-/m1/s1; XZXXWUQOHYJTTC-XNIJJKJLSA-N |
O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(nc nc23)N)C(O)C4O; Nc1ccccc1C(=O)O[P](O)(=O )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)nc nc34; c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C (O2)n3cnc4c3ncnc4N)O)O)N; c1ccc(c(c1)C(= O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O 2)n3cnc4c3ncnc4N)O)O)N; Nc1ccccc1C(=O)O[ P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O )n3cnc4c(N)ncnc34 |
5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine |
4675 | 3UL CHEMBL4064277 ZINC000000150552 |
1 | C18 H18 F3 N3 O | InChI=1S/C18H18F3N3O/c19- 18(20,21)14-4-5-16(24-10- 2-1-3-11-24)15(12-14)23-1 7(25)13-6-8-22-9-7-13/h4- 9,12H,1-3,10-11H2,(H,23,2 5); DWFGGOFPIISJIT-UHFFFAOYSA-N |
c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCC C3; FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3 ccncc3; FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c 3ccncc3)c1 |
N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide |
4676 | 3UM ZINC000263620843 |
2 | C20 H30 O4 | InChI=1S/C20H30O4/c1-5-13 -7-8-15-14(12(13)2)11-16( 21)20(24)18(15,3)9-6-10-1 9(20,4)17(22)23/h5,7,12,1 4-16,21,24H,1,6,8-11H2,2- 4H3,(H,22,23)/t12-,14-,15 -,16+,18+,19+,20-/m0/s1; OKUNNUNVWSVFGB-GWXXFZPSSA-N |
C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C) (CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C; C[C@@ H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C 1C=C)(CCC[C@]3(C)C(=O)O)C)O)O; C[CH]1[CH ]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O )[CH]2CC=C1C=C; O=C(O)C3(C)C2(O)C(C1CC=C (/C=C)C(C1CC2O)C)(C)CCC3; CC1C2CC(C3(C(C 2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O |
(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid |
4677 | 3UN DB07068 ZINC000016052093 |
1 | C21 H32 N2 O9 S | InChI=1S/C21H32N2O9S/c1-6 -30-17(24)21(18(25)31-7-2 ,12-13-22-19(26)32-20(3,4 )5)14-15-8-10-16(11-9-15) 23-33(27,28)29/h8-11,23H, 6-7,12-14H2,1-5H3,(H,22,2 6)(H,27,28,29); VHLMZWXTBDMYOE-UHFFFAOYSA-N |
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1) NS(=O)(=O)O)C(=O)OCC; CCOC(=O)C(CCNC(=O) OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O )OCC; O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OCC)( C(=O)OCC)CCNC(=O)OC(C)(C)C |
(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID |
4678 | 3UO CHEMBL4213175 |
2 | C16 H16 N4 O3 | InChI=1S/C16H16N4O3/c1-23 -13-5-6-17-9-12(13)19-16( 22)11-4-7-18-14(8-11)20-1 5(21)10-2-3-10/h4-10H,2-3 H2,1H3,(H,19,22)(H,18,20, 21); NZMAVPMPPORZNT-UHFFFAOYSA-N |
COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2; O =C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3; COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3 |
2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide |
4679 | 3UP CHEMBL5270581 |
2 | C21 H18 N4 O2 | InChI=1S/C21H18N4O2/c26-2 0(15-6-7-15)25-19-12-16(8 -11-23-19)21(27)24-18-13- 22-10-9-17(18)14-4-2-1-3- 5-14/h1-5,8-13,15H,6-7H2, (H,24,27)(H,23,25,26); LJUDIYPNWBIDNH-UHFFFAOYSA-N |
O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3) C4CC4; c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(c3 )NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc2cnc cc2c3ccccc3)C4CC4 |
2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide |
4680 | 3UQ | 0 | C15 H13 Ru | InChI=1S/C10H8.C5H5.Ru/c1 -2-6-10-8-4-3-7-9(10)5-1; 1-2-4-5-3-1;/h1-8H;1-5H;/ q;;+1; OPZOOBQSPMUFBC-UHFFFAOYSA-N |
[Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C| 4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11 ; [Ru+]%11674389%10%116c%12c8c9c%10c%11% 13c6%12cccc%13; C1=CC23=C4([Ru+]2567892% 10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9 [CH]2=[CH]%103)C=C1 |
[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+) |
4681 | 3UR ZINC000150156167 |
1 | C22 H20 F2 N6 | InChI=1S/C22H20F2N6/c23-1 6-4-1-5-17(24)21(16)13-6- 7-18-15(9-13)22(29-28-18) 19-10-26-11-20(27-19)30-8 -2-3-14(25)12-30/h1,4-7,9 -11,14H,2-3,8,12,25H2,(H, 28,29)/t14-/m0/s1; HWIDISMNBLRQNP-AWEZNQCLSA-N |
Fc5cccc(F)c5c3cc4c(c2nc(N1CCCC(N)C1)cnc2 )nnc4cc3; N[C@H]1CCCN(C1)c2cncc(n2)c3[nH ]nc4ccc(cc34)c5c(F)cccc5F; N[CH]1CCCN(C1 )c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5 F; c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4c ncc(n4)N5CCCC(C5)N)F; c1cc(c(c(c1)F)c2cc c3c(c2)c([nH]n3)c4cncc(n4)N5CCC[C@@H](C5 )N)F |
(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine |
4682 | 3US ZINC000219224223 |
1 | C33 H51 N9 O5 | InChI=1S/C33H51N9O5/c1-21 (2)41(17-9-16-36-32(46)40 -24-12-10-23(11-13-24)33( 4,5)6)18-25-27(44)28(45)3 1(47-25)42-20-39-26-29(37 -19-38-30(26)42)35-15-8-7 -14-34-22(3)43/h10-13,19- 21,25,27-28,31,44-45H,7-9 ,14-18H2,1-6H3,(H,34,43)( H,35,37,38)(H2,36,40,46)/ t25-,27-,28-,31-/m1/s1; UMDWALJSYFZDHM-QWOIFIOOSA-N |
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@ @H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N CCCCNC(=O)C)O)O; CC(C)N(CCCNC(=O)Nc1ccc( cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NC CCCNC(=O)C)O)O; CC(C)N(CCCNC(=O)Nc1ccc(c c1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3 cnc4c(NCCCCNC(C)=O)ncnc34; CC(C)N(CCCNC( =O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@ H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc3 4; O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)C N(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C |
N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
4683 | 3UT CHEMBL4564735 ZINC000072317156 |
3 | C24 H18 F2 N4 O3 | InChI=1S/C24H18F2N4O3/c25 -21-15(4-1-7-28-21)13-5-6 -19-16(9-13)24(12-32-23(2 7)30-24)17-10-18(14-3-2-8 -31-11-14)29-22(26)20(17) 33-19/h1,3-7,9-10H,2,8,11 -12H2,(H2,27,30)/t24-/m0/ s1; JAZOCUNZCUBRJX-DEOSSOPVSA-N |
c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N )c5cc(nc(c5O3)F)C6=CCCOC6; NC1=N[C]2(CO1 )c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6ccc nc6F; NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc (cc24)C5=CCCOC5)c6cccnc6F; c1cc(c(nc1)F) c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C 6=CCCOC6; Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=C CCOC2)cc3C54N=C(OC4)N)cc6 |
(5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine |
4684 | 3UW CHEMBL3357656 ZINC000114793636 |
1 | C20 H19 F N4 O3 | InChI=1S/C20H19FN4O3/c1-2 5-18(26)20(24-19(25)22)13 -10-11(12-4-2-8-23-17(12) 21)6-7-14(13)28-15-5-3-9- 27-16(15)20/h2,4,6-8,10,1 5-16H,3,5,9H2,1H3,(H2,22, 24)/t15-,16-,20-/m0/s1; GZRDWAATBYKNGI-FTRWYGJKSA-N |
CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2O CCC4)c5cccnc5F)N=C1N; CN1C(=N[C]2([CH]3O CCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N; CN 1C(=O)C2(c3cc(ccc3OC4C2OCCC4)c5cccnc5F)N =C1N; Fc1ncccc1c5cc3c(OC4CCCOC4C32N=C(N) N(C2=O)C)cc5; CN1C(=N[C@@]2([C@H]3OCCC[C @@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N |
(4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
4685 | 3UX CHEMBL3357659 ZINC000144267411 |
1 | C21 H21 F N4 O3 | InChI=1S/C21H21FN4O3/c1-2 0-8-4-10-28-17(20)21(18(2 7)26(2)19(23)25-21)14-11- 12(6-7-15(14)29-20)13-5-3 -9-24-16(13)22/h3,5-7,9,1 1,17H,4,8,10H2,1-2H3,(H2, 23,25)/t17-,20-,21+/m1/s1; RYCBSDWTFORSET-UIFIKXQLSA-N |
CC12CCCOC1C3(c4cc(ccc4O2)c5cccnc5F)C(=O) N(C(=N3)N)C; CN1C(=N[C@@]2([C@@H]3OCCC[C @@]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N; C[C @@]12CCCO[C@H]1[C@@]3(c4cc(ccc4O2)c5cccn c5F)C(=O)N(C(=N3)N)C; CN1C(=N[C]2([CH]3O CCC[C]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N; Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(N)N(C3= O)C)C)cc5 |
(4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
4686 | 3UY CHEMBL3357662 ZINC000168807466 |
1 | C20 H20 F N3 O3 | InChI=1S/C20H20FN3O3/c1-1 9-7-3-9-25-17(19)20(11-26 -18(22)24-20)14-10-12(5-6 -15(14)27-19)13-4-2-8-23- 16(13)21/h2,4-6,8,10,17H, 3,7,9,11H2,1H3,(H2,22,24) /t17-,19-,20+/m1/s1; DMNHLGOPJBTFQJ-RLLQIKCJSA-N |
CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5ccc nc5F; Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(O C3)N)C)cc5; C[C@@]12CCCO[C@H]1[C@]3(COC( =N3)N)c4cc(ccc4O2)c5cccnc5F; C[C]12CCCO[ CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F |
(4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine |
4687 | 3UZ ZINC000029126748 |
2 | C23 H22 Cl N O4 | InChI=1S/C23H22ClNO4/c1-4 -14-28-20-11-6-17(16-21(2 0)27-3)12-13-25-23(26)22( 29-15-5-2)18-7-9-19(24)10 -8-18/h1-2,6-11,16,22H,12 -15H2,3H3,(H,25,26)/t22-/ m0/s1; KWLVWJPJKJMCSH-QFIPXVFZSA-N |
COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2 )Cl)OCC#C; COc1cc(CCNC(=O)[CH](OCC#C)c2c cc(Cl)cc2)ccc1OCC#C; COc1cc(CCNC(=O)[C@@ H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C; COc1cc( ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C; Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C) c(OC)c2 |
(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide; Mandipropamid |
4688 | 3V0 CHEMBL2087077 ZINC000084739958 |
1 | C17 H15 F I N3 O5 | InChI=1S/C17H15FIN3O5/c18 -12-5-9(19)1-2-13(12)21-1 5-11-6-20-4-3-14(11)27-16 (15)17(25)22-26-8-10(24)7 -23/h1-6,10,21,23-24H,7-8 H2,(H,22,25)/t10-/m1/s1; MOKOPMFVODBALH-SNVBAGLBSA-N |
c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOCC(CO )O; c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOC [C@@H](CO)O; OC[C@@H](O)CONC(=O)c1oc2ccn cc2c1Nc3ccc(I)cc3F; OC[CH](O)CONC(=O)c1o c2ccncc2c1Nc3ccc(I)cc3F; Ic1ccc(c(F)c1)N c2c3c(oc2C(=O)NOCC(O)CO)ccnc3 |
N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide |
4689 | 3V1 ZINC000263620719 |
1 | C24 H19 Cl N4 O4 S | InChI=1S/C24H19ClN4O4S/c1 -13-21(34-24(25)27-13)23( 32)29-16-3-2-4-18(11-16)3 3-17-9-7-15(8-10-17)28-22 (31)19(12-26)20(30)14-5-6 -14/h2-4,7-11,14,30H,5-6H 2,1H3,(H,28,31)(H,29,32)/ b20-19-; LSKVCRHBWSIYNZ-VXPUYCOJSA-N |
O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C( /C#N)=C(\O)C2CC2)cc3)c4; Cc1c(sc(n1)Cl)C (=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)C(=C(C4C C4)O)C#N; Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2) Oc3ccc(cc3)NC(=O)/C(=C(/C4CC4)\O)/C#N; C c1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)C(C #N)=C(O)C4CC4)cc3)c2; Cc1nc(Cl)sc1C(=O)N c2cccc(Oc3ccc(NC(=O)\C(C#N)=C(/O)C4CC4)c c3)c2 |
2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide |
4690 | 3V2 ZINC000002146774 |
0 | C3 H10 N O3 P | InChI=1S/C3H10NO3P/c1-2-3 (4)8(5,6)7/h3H,2,4H2,1H3, (H2,5,6,7)/t3-/m1/s1; DELJNDWGTWHHFA-GSVOUGTGSA-N |
CC[C@H](N)P(=O)(O)O; O=P(O)(O)C(N)CC; CC C(N)P(=O)(O)O; CC[CH](N)[P](O)(O)=O; CC[ C@H](N)[P](O)(O)=O |
[(1R)-1-aminopropyl]phosphonic acid |
4691 | 3V3 ZINC000079016460 |
0 | C11 H23 N O6 | InChI=1S/C11H23NO6/c12-2- 4-16-6-8-18-10-9-17-7-5-1 5-3-1-11(13)14/h1-10,12H2 ,(H,13,14); DKUZHSDZSMQOGQ-UHFFFAOYSA-N |
O=C(O)CCOCCOCCOCCOCCN; C(COCCOCCOCCOCCN) C(=O)O; NCCOCCOCCOCCOCCC(O)=O |
1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid |
4692 | 3V4 ZINC000000967562 |
2 | C10 H16 | InChI=1S/C10H16/c1-7-4-5- 8-9(6-7)10(8,2)3/h4,8-9H, 5-6H2,1-3H3/t8-,9+/m0/s1; BQOFWKZOCNGFEC-DTWKUNHWSA-N |
CC1=CCC2C(C1)C2(C)C; CC1=CC[CH]2[CH](C1) C2(C)C; CC1=CC[C@H]2[C@@H](C1)C2(C)C; C1 (=CCC2C(C1)C2(C)C)C |
(+)-3-carene; (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene |
4693 | 3V5 ZINC000263621044 |
1 | C11 H19 N3 O4 S | InChI=1S/C11H19N3O4S/c1-6 (16)7(3-15)8-2-9(19-5-13- 4-12)10(14-8)11(17)18/h3, 7-10,13-14H,2,4-5,12H2,1H 3,(H,17,18)/t7-,8-,9-,10- /m0/s1; SKDDBJCIWUNJNL-XKNYDFJKSA-N |
O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C; CC(= O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN; CC(=O)[C H](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O; CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1) C(=O)O)SCNCN; CC(=O)[C@H](C=O)[C@@H]1C[C @H](SCNCN)[C@H](N1)C(O)=O |
(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline; olivanic acid analog, open from |
4694 | 3V6 ZINC000222803283 |
0 | C15 H22 Cl2 N2 O5 | InChI=1S/C15H22Cl2N2O5/c1 -5-4-7(20)8-9(10(5)21)11( 19-12(22)6(2)18)15(3,14(1 6)17)24-13(8)23/h5-6,9-11 ,14,20-21H,4,18H2,1-3H3,( H,19,22)/t5-,6+,9+,10+,11 -,15+/m1/s1; RREHSYIRMHYJHY-RQGKCFPDSA-N |
C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C @H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O; CC1 CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C (C)N)O; C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@ H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C) N)O; ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2N C(=O)C(N)C)C)C; C[CH](N)C(=O)N[CH]1[CH]2 [CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl )O |
Bactobolin A |
4695 | 3V7 | 0 | C6 H11 N3 O2 | InChI=1S/C6H11N3O2/c10-3- 1-2-9-4-6(5-11)7-8-9/h4,1 0-11H,1-3,5H2; XROZELKTFLMHSA-UHFFFAOYSA-N |
OCCCn1cc(CO)nn1; c1c(nnn1CCCO)CO; OCCCn1 nnc(c1)CO |
3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol |
4696 | 3V8 ZINC000263620529 |
0 | C10 H14 N4 O4 | InChI=1S/C10H14N4O4/c15-9 (16)2-1-6-5-14(13-12-6)7- 3-8(10(17)18)11-4-7/h5,7- 8,11H,1-4H2,(H,15,16)(H,1 7,18)/t7-,8-/m0/s1; HRFDVDAKRKYOIW-YUMQZZPRSA-N |
c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CCC(=O)O ; OC(=O)CCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O ; O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2; OC(= O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O; c1c(nnn1C2CC(NC2)C(=O)O)CCC(=O)O |
(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline |
4697 | 3V9 ZINC000584904635 |
1 | C17 H25 N2 O9 P | InChI=1S/C17H25N2O9P/c1-1 7(2,9-28-29(23,24)25)15(2 1)16(22)18-6-5-14(20)19-8 -11-3-4-12-13(7-11)27-10- 26-12/h3-4,7,15,21H,5-6,8 -10H2,1-2H3,(H,18,22)(H,1 9,20)(H2,23,24,25)/t15-/m 0/s1; BHYGBZMPSWVNBD-HNNXBMFYSA-N |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc 1ccc2c(c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[C H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1; CC(C) (COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1 )OCO2)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C( =O)NCCC(=O)NCc1ccc2OCOc2c1; O=P(O)(O)OCC (C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
4698 | 3VB ZINC000000895269 |
4 | C4 H10 O4 | InChI=1S/C4H10O4/c5-1-3(7 )4(8)2-6/h3-8H,1-2H2/t3-, 4-/m1/s1; UNXHWFMMPAWVPI-QWWZWVQMSA-N |
OC[CH](O)[CH](O)CO; OC[C@@H](O)[C@H](O)C O; C(C(C(CO)O)O)O; C([C@H]([C@@H](CO)O)O )O; OCC(O)C(O)CO |
D-Threitol |
4699 | 3VC CHEMBL4303596 DB16879 ZINC000146560539 |
1 | C21 H16 F N7 | InChI=1S/C21H16FN7/c1-12( 28-21-19-20(25-10-24-19)2 6-11-27-21)15-8-13-5-6-14 (22)9-17(13)29-18(15)16-4 -2-3-7-23-16/h2-12H,1H3,( H2,24,25,26,27,28)/t12-/m 0/s1; KWRYMZHCQIOOEB-LBPRGKRZSA-N |
C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc 3c5ccccn5; C[C@H](Nc1ncnc2[nH]cnc12)c3cc 4ccc(F)cc4nc3c5ccccn5; CC(c1cc2ccc(cc2nc 1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4; Fc2ccc1 cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C |
N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine |
4700 | 3VD ZINC000043198050 |
1 | C22 H16 Cl F N6 | InChI=1S/C22H16ClFN6/c1-1 2(29-22-20-21(26-10-25-20 )27-11-28-22)16-9-14-5-3- 7-17(23)19(14)30-18(16)13 -4-2-6-15(24)8-13/h2-12H, 1H3,(H2,25,26,27,28,29)/t 12-/m0/s1; OBNLXBLOBJTAKW-LBPRGKRZSA-N |
C[C@@H](c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc 4c5c([nH]cn5)ncn4; Fc1cccc(c1)c2nc5c(cc2 C(Nc4ncnc3c4ncn3)C)cccc5Cl; C[C@H](Nc1nc nc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F) c5; C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl )c4nc3c5cccc(F)c5; CC(c1cc2cccc(c2nc1c3c ccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4 |
N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine |
4701 | 3VE ZINC000144086757 |
1 | C22 H18 Cl N7 | InChI=1S/C22H18ClN7/c1-12 -15(6-4-8-24-12)19-16(9-1 4-5-3-7-17(23)18(14)30-19 )13(2)29-22-20-21(26-10-2 5-20)27-11-28-22/h3-11,13 H,1-2H3,(H2,25,26,27,28,2 9)/t13-/m0/s1; DHDVJIWYMLZLBX-ZDUSSCGKSA-N |
Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)N c4c5c([nH]cn5)ncn4; Clc2cccc1cc(c(nc12)c 3cccnc3C)C(Nc5ncnc4c5ncn4)C; C[CH](Nc1nc nc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C ; Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4 c5c([nH]cn5)ncn4; C[C@H](Nc1ncnc2[nH]cnc 12)c3cc4cccc(Cl)c4nc3c5cccnc5C |
N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine |
4702 | 3VF CHEMBL3354494 ZINC000263621170 |
1 | C24 H20 Cl2 N4 O3 | InChI=1S/C24H20Cl2N4O3/c1 -24(2,15-9-16(25)11-17(26 )10-15)22(31)19-8-14(4-5- 20(19)33-3)23(32)29-13-18 -6-7-28-21(12-27)30-18/h4 -11H,13H2,1-3H3,(H,29,32); WCQQOAFZCDVMEP-UHFFFAOYSA-N |
CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC) C(=O)NCc3ccnc(n3)C#N; N#Cc1nc(ccn1)CNC(= O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C) C)c3; COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc( Cl)c2)C(=O)NCc3ccnc(n3)C#N |
N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide |
4703 | 3VH ZINC000263620899 |
4 | C35 H38 Cl N5 O7 | InChI=1S/C35H38ClN5O7/c1- 20(42)37-26(19-22-5-2-3-6 -25(22)36)30(43)39-17-4-1 5-35(39)16-13-24-9-11-27( 41(24)34(35)48)31(44)38-1 8-14-21-7-8-23-10-12-28(3 3(46)47)40(23)32(45)29(21 )38/h2-3,5-8,10,12-13,16, 21,23-24,26-29H,4,9,11,14 -15,17-19H2,1H3,(H,37,42) (H,46,47)/t21-,23-,24-,26 -,27-,28-,29-,35+/m0/s1; PORJLWGURWUCLW-QHVDBZGRSA-N |
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@] 23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H ]6[C@H]5C(=O)N7[C@@H](C=C6)C=C[C@H]7C(=O )O; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC [C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC [C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56 )C(O)=O; O=C(O)C2C=CC1C=CC7C(C(=O)N12)N( C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O )C)Cc5ccccc5Cl)CCC6)CC7; CC(=O)N[CH](Cc1 ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N 4C3=O)C(=O)N5CC[CH]6C=C[CH]7C=C[CH](N7C( =O)[CH]56)C(O)=O; CC(=O)NC(Cc1ccccc1Cl)C (=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C 5C(=O)N7C(C=C6)C=CC7C(=O)O |
(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid |
4704 | 3VI CHEMBL1181952 ZINC000005567226 |
6 | C13 H14 N4 O2 | InChI=1S/C13H12N4O2/c18-1 4-9-12-1-5-16(6-2-12)11-1 7-7-3-13(4-8-17)10-15-19/ h1-10H,11H2/p+2; CMMIGIRGSXYBDN-UHFFFAOYSA-P |
c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO; c1c (cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O; O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1; O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1 ; ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1 |
1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} |
4705 | 3VJ | 2 | C22 H23 Cl2 N3 O4 | InChI=1S/C22H23Cl2N3O4/c1 -22(2,14-9-15(23)11-16(24 )10-14)20(29)17-8-13(4-5- 18(17)31-3)21(30)27-12-19 (28)26-7-6-25/h4-6,8-11,2 5H,7,12H2,1-3H3,(H,26,28) (H,27,30)/b25-6-; BXGGHAHXZXWBGP-HGBQSQDTSA-N |
COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2) C(=O)NCC(=O)NCC=N; Clc1cc(cc(Cl)c1)C(C(= O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C ; [H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O) C(C)(C)c2cc(cc(c2)Cl)Cl)OC; CC(C)(c1cc(c c(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O) NCC=N |
3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide |
4706 | 3VK ZINC000263621359 |
2 | C22 H34 Cl2 N4 O5 S | InChI=1S/C22H34Cl2N4O5S/c 1-6-25-18(14-10-15(23)12- 16(24)11-14)20(30)28-19(2 2(2,3)4)21(31)27-13-17(29 )26-8-7-9-34(5,32)33/h10- 12,18-19,25H,6-9,13H2,1-5 H3,(H,26,29)(H,27,31)(H,2 8,30)/t18-,19+/m0/s1; ZSBXAULTZFUUMY-RBUKOAKNSA-N |
Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NC CCS(=O)(=O)C)C(C)(C)C)NCC; CCN[C@@H](c1c c(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NC CCS(=O)(=O)C)C(C)(C)C; CCNC(c1cc(cc(c1)C l)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C) C(C)(C)C; CCN[CH](C(=O)N[CH](C(=O)NCC(=O )NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl )c1; CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC CC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |
N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide |
4707 | 3VL CHEMBL3040622 ZINC000003977735 |
7 | C30 H35 N O10 | InChI=1S/C30H35NO10/c1-6- 30(38)12-19(41-20-11-17(3 1(3)4)25(33)13(2)40-20)22 -15(24(30)29(37)39-5)10-1 6-23(28(22)36)27(35)21-14 (26(16)34)8-7-9-18(21)32/ h7-10,13,17,19-20,24-25,3 2-33,36,38H,6,11-12H2,1-5 H3/t13-,17-,19-,20-,24-,2 5+,30+/m0/s1; LJZPVWKMAYDYAS-QKKPTTNWSA-N |
CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C )O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c 4cc3[CH]1C(=O)OC; CCC1(CC(c2c(cc3c(c2O)C (=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C( O5)C)O)N(C)C)O; CC[C@]1(C[C@@H](c2c(cc3c (c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC) O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C) C)O; CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C @H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c( O)cccc5C(=O)c4cc3[C@H]1C(=O)OC; O=C(OC)C 5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4 OC(C(O)C(N(C)C)C4)C)CC5(O)CC |
methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate; aclacinomycin T |
4708 | 3VM CHEMBL3393386 |
1 | C28 H32 N6 O | InChI=1S/C28H32N6O/c29-17 -19-6-8-20(9-7-19)28(35)3 2-26(14-18-4-2-1-3-5-18)2 5-16-22(12-13-31-25)21-10 -11-23-24(15-21)33-34-27( 23)30/h1-5,10-13,15-16,19 -20,26H,6-9,14,17,29H2,(H ,32,35)(H3,30,33,34)/t19- ,20-,26-/m0/s1; ABPMTNUZKFZRKL-DYLHXGEVSA-N |
c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)n[nH]c 4N)NC(=O)C5CCC(CC5)CN; c1ccc(cc1)C[C@@H] (c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5C CC(CC5)CN; NC[CH]1CC[CH](CC1)C(=O)N[CH]( Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4; O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4cc ccc4)C5CCC(CN)CC5; NC[C@H]1CC[C@@H](CC1) C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c (N)[nH]nc5c4 |
trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide |
4709 | 3VN CHEMBL4516644 ZINC000263621249 |
73 | C14 H30 N4 O4 | InChI=1S/C14H30N4O4/c15-9 -3-1-5-13(17,11(19)20)7-8 -14(18,12(21)22)6-2-4-10- 16/h1-10,15-18H2,(H,19,20 )(H,21,22)/t13-,14-/m1/s1; XYUHPPVEDOOPDE-ZIAGYGMSSA-N |
O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN; NC CCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)= O; C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O) N; NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O )=O; C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N )(C(=O)O)N |
(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid; bis-Lysine |
4710 | 3VO CHEMBL3414706 ZINC000169711625 |
1 | C13 H14 F2 N2 O S | InChI=1S/C13H14F2N2OS/c14 -9-1-2-10(11(15)5-9)13-7- 18-4-3-8(13)6-19-12(16)17 -13/h1-2,5,8H,3-4,6-7H2,( H2,16,17)/t8-,13-/m0/s1; CUNQNADGWRXYCV-SDBXPKJASA-N |
NC1=N[C]2(COCC[CH]2CS1)c3ccc(F)cc3F; Fc1 ccc(c(F)c1)C32N=C(SCC3CCOC2)N; NC1=N[C@] 2(COCC[C@H]2CS1)c3ccc(F)cc3F; c1cc(c(cc1 F)F)C23COCCC2CSC(=N3)N; c1cc(c(cc1F)F)[C @]23COCC[C@H]2CSC(=N3)N |
(4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
4711 | 3VP CHEMBL3414701 ZINC000169711643 |
1 | C14 H15 F3 N2 O S | InChI=1S/C14H15F3N2OS/c15 -5-10-3-8-6-21-13(18)19-1 4(8,7-20-10)11-2-1-9(16)4 -12(11)17/h1-2,4,8,10H,3, 5-7H2,(H2,18,19)/t8-,10+, 14-/m0/s1; HUZWRILIHNBINL-HNXYLICVSA-N |
Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N; c1 cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3 )N)CF; c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N )CF; NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3ccc (F)cc3F; NC1=N[C@]2(CO[C@@H](CF)C[C@H]2C S1)c3ccc(F)cc3F |
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
4712 | 3VQ CHEMBL3581506 ZINC000000125332 |
4 | C10 H8 N2 O S | InChI=1S/C10H8N2OS/c11-10 (13)9-5-4-8(14-9)7-3-1-2- 6-12-7/h1-6H,(H2,11,13); BPSZHKPVINNIBN-UHFFFAOYSA-N |
NC(=O)c1sc(cc1)c2ccccn2; c1ccnc(c1)c2ccc (s2)C(=O)N; O=C(c2sc(c1ncccc1)cc2)N |
5-(pyridin-2-yl)thiophene-2-carboxamide |
4713 | 3VR CHEMBL3581508 ZINC000012370540 |
4 | C12 H15 N3 | InChI=1S/C12H15N3/c1-13-9 -11-3-5-12(6-4-11)10-15-8 -2-7-14-15/h2-8,13H,9-10H 2,1H3; BQLXMVISWVMAID-UHFFFAOYSA-N |
CNCc1ccc(cc1)Cn2cccn2; CNCc1ccc(Cn2cccn2 )cc1; n1cccn1Cc2ccc(cc2)CNC |
N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine |
4714 | 3VS CHEMBL3581507 ZINC000000405312 |
4 | C10 H9 N3 O | InChI=1S/C10H9N3O/c11-10( 14)8-1-3-9(4-2-8)13-6-5-1 2-7-13/h1-7H,(H2,11,14); VEKNMVRNEBNHNU-UHFFFAOYSA-N |
NC(=O)c1ccc(cc1)n2ccnc2; c1cc(ccc1C(=O)N )n2ccnc2; O=C(c1ccc(cc1)n2ccnc2)N |
4-(1H-imidazol-1-yl)benzamide |
4715 | 3VT ZINC000263620765 |
1 | C15 H15 B N2 O5 | InChI=1S/C15H15BN2O5/c1-8 -9(2)15-10(16(21)23-12(15 )6-14(19)20)5-11(8)22-13- 7-17-3-4-18-13/h3-5,7,12, 21H,6H2,1-2H3,(H,19,20)/t 12-/m1/s1; MTHDAYXINWUJNY-GFCCVEGCSA-N |
O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C ; B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3cncc n3)O; Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1 Oc3cnccn3; B1(c2cc(c(c(c2[C@H](O1)CC(=O) O)C)C)Oc3cnccn3)O; Cc1c(C)c2[CH](CC(O)=O )OB(O)c2cc1Oc3cnccn3 |
[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid |
4716 | 3VU CHEMBL4470848 ZINC000263620333 |
3 | C13 H14 B N3 O5 S | InChI=1S/C13H14BN3O5S/c1- 5-6(2)11-7(14(20)22-9(11) 4-10(18)19)3-8(5)21-13-16 -12(15)17-23-13/h3,9,20H, 4H2,1-2H3,(H2,15,17)(H,18 ,19)/t9-/m1/s1; CXFHZAGALDYYDH-SECBINFHSA-N |
Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N )n3; B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C) Oc3nc(ns3)N)O; O=C(O)CC3OB(O)c2cc(Oc1nc( ns1)N)c(c(c23)C)C; Cc1c(C)c2[C@@H](CC(O) =O)OB(O)c2cc1Oc3snc(N)n3; B1(c2cc(c(c(c2 C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O |
{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid |
4717 | 3VV | 29 | C39 H68 N7 O17 P3 S | InChI=1S/C39H68N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-18-19-30(48) 67-23-22-41-29(47)20-21-4 2-37(51)34(50)39(2,3)25-6 0-66(57,58)63-65(55,56)59 -24-28-33(62-64(52,53)54) 32(49)38(61-28)46-27-45-3 1-35(40)43-26-44-36(31)46 /h11-12,26-28,32-34,38,49 -50H,4-10,13-25H2,1-3H3,( H,41,47)(H,42,51)(H,55,56 )(H,57,58)(H2,40,43,44)(H 2,52,53,54)/b12-11-/t28-, 32-,33-,34+,38-/m1/s1; XDUHQPOXLUAVEE-BPMMELMSSA-N |
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(= O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O) OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O) =O)n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(= O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n 2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC \C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)SC CNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O) (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)( O)O)O; CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O )CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)( O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c 2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCC=CCCCCC CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name); oleoyl-CoA |
4718 | 3VW CHEMBL344115 ZINC000004695353 |
2 | C12 H15 N O | InChI=1S/C12H15NO/c14-12( 10-4-2-1-3-5-10)11-6-8-13 -9-7-11/h1-5,11,13H,6-9H2; DDRCHUGHUHZNKZ-UHFFFAOYSA-N |
O=C(c1ccccc1)C2CCNCC2; O=C(C1CCNCC1)c2cc ccc2; c1ccc(cc1)C(=O)C2CCNCC2 |
phenyl(piperidin-4-yl)methanone |
4719 | 3VX CHEMBL3581510 ZINC000263620543 |
2 | C11 H9 N O2 | InChI=1S/C11H9NO2/c1-7(13 )12-9-3-4-10-8(6-9)2-5-11 (10)14/h2-6H,1H3,(H,12,13 ); IBLLSZUYVXWELO-UHFFFAOYSA-N |
O=C(Nc1cc2c(cc1)C(=O)C=C2)C; CC(=O)Nc1cc c2C(=O)C=Cc2c1; CC(=O)Nc1ccc2c(c1)C=CC2= O |
N-(1-oxo-1H-inden-5-yl)acetamide |
4720 | 3VY CHEMBL85031 ZINC000000269790 |
3 | C11 H11 N O2 | InChI=1S/C11H11NO2/c1-12- 7-8(6-11(13)14)9-4-2-3-5- 10(9)12/h2-5,7H,6H2,1H3,( H,13,14); NAIPEFIYIQFVFC-UHFFFAOYSA-N |
Cn1cc(c2c1cccc2)CC(=O)O; Cn1cc(CC(O)=O)c 2ccccc12; O=C(O)Cc2c1ccccc1n(c2)C |
(1-methyl-1H-indol-3-yl)acetic acid |
4721 | 3VZ ZINC000142194640 |
2 | C26 H27 N3 O2 | InChI=1S/C26H27N3O2/c1-16 (2)18-5-3-17(4-6-18)14-29 -15-21(12-26(30)31)24-8-7 -19(11-25(24)29)20-9-22(2 7)13-23(28)10-20/h3-11,13 ,15-16H,12,14,27-28H2,1-2 H3,(H,30,31); VQXYFFBYBKESTK-UHFFFAOYSA-N |
CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc (N)cc(N)c4)cc1; O=C(O)Cc2c1ccc(cc1n(c2)C c3ccc(cc3)C(C)C)c4cc(N)cc(N)c4; CC(C)c1c cc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)C C(=O)O |
{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid |
4722 | 3W1 CHEMBL3581509 ZINC000004344228 |
3 | C11 H12 Cl N3 | InChI=1S/C11H12ClN3/c12-1 1-6-14-15(8-11)7-10-3-1-9 (5-13)2-4-10/h1-4,6,8H,5, 7,13H2; XUAZPTUZVDPOEK-UHFFFAOYSA-N |
Clc1cn(nc1)Cc2ccc(cc2)CN; c1cc(ccc1CN)Cn 2cc(cn2)Cl; NCc1ccc(Cn2cc(Cl)cn2)cc1 |
1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine |
4723 | 3W2 CHEMBL2419601 |
4 | C22 H25 N5 O3 | InChI=1S/C22H25N5O3/c1-21 (2,3)27-13-18-19(25-27)17 (28)11-22(30-18)6-8-26(9- 7-22)20(29)14-4-5-16-15(1 0-14)12-23-24-16/h4-5,10, 12-13H,6-9,11H2,1-3H3,(H, 23,24); MDLAYXJCVDNKAB-UHFFFAOYSA-N |
CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C( =O)c4ccc5c(c4)c[nH]n5; CC(C)(C)n1cc2OC3( CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1 ; O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2 )CC3)C4)C(C)(C)C |
2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one |
4724 | 3W3 CHEMBL3402960 ZINC000059971236 |
2 | C9 H11 N O3 S | InChI=1S/C9H11NO3S/c1-2-7 -13-8-3-5-9(6-4-8)14(10,1 1)12/h2-6H,1,7H2,(H2,10,1 1,12); OYORSBMGLVESSS-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(OCC=C)cc1; C=CCOc1ccc( cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc(OC\C=C)c c1 |
4-(allyloxy)benzenesulfonamide; 4-(prop-2-en-1-yloxy)benzenesulfonamide |
4725 | 3W4 ZINC000073219607 |
1 | C27 H30 N2 O5 S | InChI=1S/C27H30N2O5S/c30- 26(28-23-2-1-17-35(32,33) 18-23)21-5-9-25(10-6-21)3 4-24-7-3-20(4-8-24)11-14- 27(31)19-29-15-12-22(27)1 3-16-29/h3-10,22-23,31H,1 -2,12-13,15-19H2,(H,28,30 )/t23-,27+/m1/s1; IOEYWFCDGXVEFG-KCWPFWIISA-N |
c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(c c4)C(=O)N[C@@H]5CCCS(=O)(=O)C5; c1cc(ccc 1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5C CCS(=O)(=O)C5; O=S5(=O)CCCC(NC(=O)c4ccc( Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5; O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(= O)N[CH]5CCC[S](=O)(=O)C5)cc3; O[C@]1(CN2 CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@@H] 5CCC[S](=O)(=O)C5)cc3 |
N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide |
4726 | 3W5 ZINC000073219611 |
1 | C27 H30 N2 O5 S | InChI=1S/C27H30N2O5S/c30- 26(28-23-2-1-17-35(32,33) 18-23)21-5-9-25(10-6-21)3 4-24-7-3-20(4-8-24)11-14- 27(31)19-29-15-12-22(27)1 3-16-29/h3-10,22-23,31H,1 -2,12-13,15-19H2,(H,28,30 )/t23-,27-/m0/s1; IOEYWFCDGXVEFG-HOFKKMOUSA-N |
c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C (=O)NC5CCCS(=O)(=O)C5; c1cc(ccc1C#C[C@@] 2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CC CS(=O)(=O)C5; O[C@]1(CN2CCC1CC2)C#Cc3ccc (Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5 )cc3; O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C# CC2(O)C1CCN(CC1)C2)cc3)cc4)C5; O[C]1(CN2 CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5C CC[S](=O)(=O)C5)cc3 |
N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide |
4727 | 3W6 CHEMBL3402959 ZINC000037023814 |
3 | C9 H13 N O3 S | InChI=1S/C9H13NO3S/c1-2-7 -13-8-3-5-9(6-4-8)14(10,1 1)12/h3-6H,2,7H2,1H3,(H2, 10,11,12); GWLVKQMJYAXAFM-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(OCCC)cc1; CCCOc1ccc(cc1) S(=O)(=O)N; CCCOc1ccc(cc1)[S](N)(=O)=O |
4-propoxybenzenesulfonamide |
4728 | 3W7 CHEMBL3359262 ZINC000117440564 |
4 | C22 H25 N5 O2 | InChI=1S/C22H25N5O2/c1-14 (2)27-20-17(13-24-27)10-2 2(11-19(20)28)5-7-26(8-6- 22)21(29)15-3-4-18-16(9-1 5)12-23-25-18/h3-4,9,12-1 4H,5-8,10-11H2,1-2H3,(H,2 3,25); BJMKYJZZEBEMKH-UHFFFAOYSA-N |
O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4c nnc4cc3)CC5; CC(C)n1c2c(cn1)CC3(CCN(CC3) C(=O)c4ccc5c(c4)c[nH]n5)CC2=O; CC(C)n1nc c2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(= O)c12 |
1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one |
4729 | 3W8 CHEMBL3402958 ZINC000003885122 |
4 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c1-2-1 2-7-3-5-8(6-4-7)13(9,10)1 1/h3-6H,2H2,1H3,(H2,9,10, 11); ILKGEOVHANZEFC-UHFFFAOYSA-N |
CCOc1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc (OCC)cc1; CCOc1ccc(cc1)[S](N)(=O)=O |
4-ethoxybenzenesulfonamide |
4730 | 3W9 CHEMBL3416563 ZINC000000157147 |
8 | C11 H15 N O | InChI=1S/C11H15NO/c1-3-12 (4-2)11-7-5-10(9-13)6-8-1 1/h5-9H,3-4H2,1-2H3; MNFZZNNFORDXSV-UHFFFAOYSA-N |
CCN(CC)c1ccc(C=O)cc1; O=Cc1ccc(N(CC)CC)c c1; CCN(CC)c1ccc(cc1)C=O |
4-(diethylamino)benzaldehyde |
4731 | 3WA CHEMBL122927 ZINC000000167708 |
1 | C7 H6 N4 O | InChI=1S/C7H6N4O/c8-6-5-4 (12)1-2-9-7(5)11-3-10-6/h 1-3H,(H3,8,9,10,11,12); BGXMRRHONOWTLI-UHFFFAOYSA-N |
Nc1ncnc2NC=CC(=O)c12; O=C2c1c(ncnc1N)NC= C2; c1nc(c2c(n1)NC=CC2=O)N |
4-aminopyrido[2,3-d]pyrimidin-5(8H)-one |
4732 | 3WB | 0 | C40 H26 N12 Ru | InChI=1S/C20H14N4.2C10H6N 4.Ru/c1-11-9-12(2)16-15(1 0-11)23-19-13-5-3-7-21-17 (13)18-14(20(19)24-16)6-4 -8-22-18;2*1-2-8-10(14-6- 4-12-8)9-7(1)11-3-5-13-9; /h3-10H,1-2H3;2*1-6H;; WQROJLKAUDYHPI-UHFFFAOYSA-N |
Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[R u]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N= CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81 )C; n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c( c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(n ccn)cccncc; [Ru].Cc1cc(C)c2nc3c4cccnc4c5 ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9c ncc(cccnccnc)n9 |
(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium |
4733 | 3WC CHEMBL1559535 ZINC000095067845 |
2 | C14 H17 N3 | InChI=1S/C14H17N3/c1-11-1 0-14(17-8-6-15-7-9-17)16- 13-5-3-2-4-12(11)13/h2-5, 10,15H,6-9H2,1H3; LCRABWZMGNEZJV-UHFFFAOYSA-N |
Cc1cc(nc2c1cccc2)N3CCNCC3; Cc1cc(nc2cccc c12)N3CCNCC3; n1c3c(c(cc1N2CCNCC2)C)cccc 3 |
4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE |
4734 | 3WD CHEMBL3359827 ZINC000205743654 |
3 | C39 H62 N6 O6 S | InChI=1S/C39H62N6O6S/c1-1 1-25(4)33(44(8)37(48)32(2 4(2)3)43-38(49)39(6,7)40) 30(50-9)23-31(46)45-20-15 -18-29(45)34(51-10)26(5)3 5(47)42-28(36-41-19-21-52 -36)22-27-16-13-12-14-17- 27/h12-14,16-17,19,21,24- 26,28-30,32-34H,11,15,18, 20,22-23,40H2,1-10H3,(H,4 2,47)(H,43,49)/t25-,26+,2 8-,29-,30+,32-,33-,34+/m0 /s1; QAAFNSMAIAVCHE-BZLYQNAUSA-N |
O=C(NC(c1nccs1)Cc2ccccc2)C(C)C(OC)C3N(C( =O)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C )C)C(C)CC)CCC3; CC[C@H](C)[C@@H]([C@@H]( CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O) N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C @@H](NC(=O)C(C)(C)N)C(C)C; CCC(C)C(C(CC( =O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs 3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N; CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H ]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2 )c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(= O)C(C)(C)N; CC[CH](C)[CH]([CH](CC(=O)N1C CC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2cccc c2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)C(C)(C )N)C(C)C |
|
4735 | 3WE ZINC000263621059 |
3 | C15 H14 Br N5 O | InChI=1S/C15H14BrN5O/c16- 10-8-4-1-2-5-9(8)21-11(10 )12(22)20-7-3-6-15(20)13( 21)18-14(17)19-15/h1-2,4- 5,13H,3,6-7H2,(H3,17,18,1 9)/t13-,15+/m0/s1; STFYSQROIBDKFP-DZGCQCFKSA-N |
c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4 )Br; Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45 CCCN5C(=O)c13; [H]/N=C/1\N[C@@H]2[C@@]3( N1)CCCN3C(=O)c4n2c5ccccc5c4Br; Brc1c2ccc cc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13; Brc 2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CC C5 |
(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one |
4736 | 3WF CHEMBL691 DB00977 ZINC000003812897 |
6 | C20 H24 O2 | InChI=1S/C20H24O2/c1-3-20 (22)11-9-18-17-6-4-13-12- 14(21)5-7-15(13)16(17)8-1 0-19(18,20)2/h1,5,7,12,16 -18,21-22H,4,6,8-11H2,2H3 /t16-,17-,18+,19+,20+/m1/ s1; BFPYWIDHMRZLRN-SLHNCBLASA-N |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@ @H]1CC[C@@]2(O)C#C; C[C]12CC[CH]3[CH](CC c4cc(O)ccc34)[CH]1CC[C]2(O)C#C; C[C@]12C C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2( C#C)O)O; CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C )O)O; Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3 CC4)C |
Ethinyl estradiol |
4737 | 3WG ZINC000100830603 |
1 | C10 H5 Cl9 | InChI=1S/C10H5Cl9/c11-3-1 -2(4(12)5(3)13)9(17)7(15) 6(14)8(1,16)10(9,18)19/h1 -5H/t1-,2+,3+,4-,5-,8+,9-; OCHOKXCPKDPNQU-DFACZZRHSA-N |
C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl) Cl)Cl)Cl)Cl; Cl[CH]1[CH](Cl)[CH]2[CH]([C H]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)C l; Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1 Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)C l; [C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl )[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(C l)C3(Cl)Cl |
Trans-nonachlor |
4738 | 3WH ZINC000263620250 |
2 | C20 H23 I N6 O | InChI=1S/C20H23IN6O/c1-2- 22-20(28)27-9-7-13(8-10-2 7)25-19-24-12-16(21)18(26 -19)15-11-23-17-6-4-3-5-1 4(15)17/h3-6,11-13,23H,2, 7-10H2,1H3,(H,22,28)(H,24 ,25,26); AUFRUDIABNXVLI-UHFFFAOYSA-N |
O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn 3)CC4; CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c [nH]c4c3cccc4)I; CCNC(=O)N1CCC(CC1)Nc2nc c(I)c(n2)c3c[nH]c4ccccc34 |
N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide |
4739 | 3WJ CHEMBL3353016 ZINC000136785940 |
1 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-8- 1-3-9(4-2-8)18-6-5-10(19) 11-12(15)16-7-17-13(11)18 /h1-7H,14H2,(H2,15,16,17); VKOOVQQNRDYNBW-UHFFFAOYSA-N |
Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23; c1cc( ccc1N)N2C=CC(=O)c3c2ncnc3N; O=C2c1c(ncnc 1N)N(C=C2)c3ccc(N)cc3 |
4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one |
4740 | 3WK ZINC000263620444 |
1 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-8- 1-3-9(4-2-8)18-13-11-10(1 9)5-6-15-12(11)16-7-17-13 /h1-4,6-7H,5,14H2,(H,16,1 7,18); FWUUBTREFIXWHX-UHFFFAOYSA-N |
O=C1c2c(ncnc2N=CC1)Nc3ccc(N)cc3; c1cc(cc c1N)Nc2c3c(ncn2)N=CCC3=O; Nc1ccc(Nc2ncnc 3N=CCC(=O)c23)cc1 |
4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one |
4741 | 3WL CHEMBL8260 DB16101 ZINC000003871633 |
12 | C15 H10 O5 | InChI=1S/C15H10O5/c16-9-6 -11(8-4-2-1-3-5-8)20-12-7 -10(17)14(18)15(19)13(9)1 2/h1-7,17-19H; FXNFHKRTJBSTCS-UHFFFAOYSA-N |
c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2; Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3; O=C1 c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2 |
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one; Baicalein |
4742 | 3WM ZINC000098208471 |
2 | C39 H76 O5 | InChI=1S/C39H76O5/c1-3-5- 7-9-11-13-15-17-19-21-23- 25-27-29-31-33-38(41)43-3 6-37(35-40)44-39(42)34-32 -30-28-26-24-22-20-18-16- 14-12-10-8-6-4-2/h19-22,3 7-42H,3-18,23-36H2,1-2H3/ b21-19-,22-20+/t37-,38+,3 9-/m0/s1; OBURSNHVDFVKSA-YKKXEANNSA-N |
CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O [C@H](O)CCCCCC/C=C/CCCCCCCCC; OC(OC(COC( O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCC CCCCCC; CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC( CCCCCCC=CCCCCCCCCC)O; CCCCCCCCC/C=C\CCCC CC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/ CCCCCCCCC)O; CCCCCCCCCC=CCCCCCC[CH](O)OC [CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC |
(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol |
4743 | 3WN CHEMBL3353018 ZINC000263621342 |
1 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-8- 2-1-3-9(6-8)18-13-11-10(1 9)4-5-15-12(11)16-7-17-13 /h1-7H,14H2,(H2,15,16,17, 18,19); ZHTCGJQGXHCVHH-UHFFFAOYSA-N |
Nc1cccc(Nc2ncnc3NC=CC(=O)c23)c1; O=C3c1c (ncnc1Nc2cccc(N)c2)NC=C3; c1cc(cc(c1)Nc2 c3c(ncn2)NC=CC3=O)N |
4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one |
4744 | 3WO ZINC000263620914 |
1 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-8- 2-1-3-9(6-8)18-13-11-10(1 9)4-5-15-12(11)16-7-17-13 /h1-3,5-7H,4,14H2,(H,16,1 7,18); PWIXWXGXVKPITN-UHFFFAOYSA-N |
c1cc(cc(c1)Nc2c3c(ncn2)N=CCC3=O)N; Nc1cc cc(Nc2ncnc3N=CCC(=O)c23)c1; O=C1c2c(ncnc 2N=CC1)Nc3cccc(N)c3 |
4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one |
4745 | 3WP CHEMBL3414702 ZINC000221483782 |
1 | C11 H12 F2 N2 S | InChI=1S/C11H12F2N2S/c1-1 1(4-5-16-10(14)15-11)8-3- 2-7(12)6-9(8)13/h2-3,6H,4 -5H2,1H3,(H2,14,15)/t11-/ m0/s1; JRYNZJXSUKTLGF-NSHDSACASA-N |
CC1(CCSC(=N1)N)c2ccc(cc2F)F; Fc1ccc(c(F) c1)C2(N=C(SCC2)N)C; C[C]1(CCSC(=N1)N)c2c cc(F)cc2F; C[C@]1(CCSC(=N1)N)c2ccc(cc2F) F; C[C@]1(CCSC(=N1)N)c2ccc(F)cc2F |
(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine |
4746 | 3WQ CHEMBL3739699 ZINC000095930485 |
2 | C20 H21 N O4 S | InChI=1S/C20H21NO4S/c1-4- 11-25-15-9-10-21-18(14(2) 22)13-17(19(21)12-15)16-7 -5-6-8-20(16)26(3,23)24/h 5-10,12-13H,4,11H2,1-3H3; KHWCPNJRJCNVRI-UHFFFAOYSA-N |
CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O) (=O)C; O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1c c(OCCC)cc2)C; CCCOc1ccn2c(cc(c2c1)c3cccc c3[S](C)(=O)=O)C(C)=O |
1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone |
4747 | 3WR ZINC000136599132 |
1 | C21 H14 F4 N6 O2 | InChI=1S/C21H14F4N6O2/c22 -14-6-1-11(21(23,24)25)9- 15(14)30-20(33)29-12-2-4- 13(5-3-12)31-8-7-16(32)17 -18(26)27-10-28-19(17)31/ h1-10H,(H2,26,27,28)(H2,2 9,30,33); OWKPAZCWJGPSQU-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C= CC(=O)c4c3ncnc4N; FC(F)(F)c1cc(c(F)cc1)N C(=O)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N; Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc( ccc4F)C(F)(F)F)cc3 |
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea |
4748 | 3WS CHEMBL1916079 ZINC000000403027 |
0 | C5 H11 N O2 | InChI=1S/C5H11NO2/c1-5(2, 6-3)4(7)8/h6H,1-3H3,(H,7, 8); DLAMVQGYEVKIRE-UHFFFAOYSA-N |
O=C(O)C(NC)(C)C; CC(C)(C(=O)O)NC; CNC(C) (C)C(O)=O |
N,2-dimethyl-L-alanine |
4749 | 3WT | 0 | C10 H21 N O3 | InChI=1S/C10H21NO3/c1-5-7 (2)10(11-3)8(14-4)6-9(12) 13/h7-8,10-11H,5-6H2,1-4H 3,(H,12,13)/t7-,8+,10-/m0 /s1; GHCBYDBRCQYPPL-XKSSXDPKSA-N |
CCC(C)C(C(CC(=O)O)OC)NC; CC[CH](C)[CH](N C)[CH](CC(O)=O)OC; O=C(O)CC(OC)C(NC)C(C) CC; CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N C; CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC |
(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid |
4750 | 3WU | 0 | C9 H17 N O3 | InChI=1S/C9H17NO3/c1-6(9( 11)12)8(13-2)7-4-3-5-10-7 /h6-8,10H,3-5H2,1-2H3,(H, 11,12)/t6-,7+,8-/m1/s1; ZGUZUQVQUIZGGC-GJMOJQLCSA-N |
CC(C(C1CCCN1)OC)C(=O)O; CO[CH]([CH](C)C( O)=O)[CH]1CCCN1; CO[C@H]([C@@H](C)C(O)=O )[C@@H]1CCCN1; O=C(O)C(C(OC)C1NCCC1)C; C [C@H]([C@H]([C@@H]1CCCN1)OC)C(=O)O |
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid |
4751 | 3WV ZINC000220065093 |
3 | C38 H63 N5 O8 | InChI=1S/C38H63N5O8/c1-12 -24(4)32(42(9)35(46)31(23 (2)3)41-37(49)38(6,7)39-8 )29(50-10)22-30(44)43-20- 16-19-28(43)33(51-11)25(5 )34(45)40-27(36(47)48)21- 26-17-14-13-15-18-26/h13- 15,17-18,23-25,27-29,31-3 3,39H,12,16,19-22H2,1-11H 3,(H,40,45)(H,41,49)(H,47 ,48)/t24-,25+,27-,28-,29+ ,31-,32-,33+/m0/s1; ZNENPPNSQVNMCG-BZXSYZDRSA-N |
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2 ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC( =O)C(C)(C)NC; CC[C@H](C)[C@@H]([C@@H](CC (=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[ C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H ](NC(=O)C(C)(C)NC)C(C)C; CC[CH](C)[CH]([ CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O) N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH]( NC(=O)C(C)(C)NC)C(C)C; CC[C@H](C)[C@@H]( [C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C) C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C) C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC; O=C(N2 C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2 )CC(OC)C(N(C(=O)C(NC(=O)C(NC)(C)C)C(C)C) C)C(C)CC |
N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
4752 | 3WW ZINC000006575219 |
0 | C11 H12 N2 S | InChI=1S/C11H12N2S/c12-10 (11-13-6-7-14-11)8-9-4-2- 1-3-5-9/h1-7,10H,8,12H2/t 10-/m0/s1; ADXGZQRJIYRSGK-JTQLQIEISA-N |
N[C@@H](Cc1ccccc1)c2sccn2; c1ccc(cc1)C[C @@H](c2nccs2)N; c1ccc(cc1)CC(c2nccs2)N; N[CH](Cc1ccccc1)c2sccn2; n1ccsc1C(N)Cc2c cccc2 |
(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine |
4753 | 3WX ZINC000001655434 |
0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-6(5( 8)9)3-2-4-7-6/h7H,2-4H2,1 H3,(H,8,9)/t6-/m0/s1; LWHHAVWYGIBIEU-LURJTMIESA-N |
C[C@]1(CCCN1)C(=O)O; C[C@]1(CCCN1)C(O)=O ; CC1(CCCN1)C(=O)O; C[C]1(CCCN1)C(O)=O; O=C(O)C1(NCCC1)C |
2-methyl-L-proline |
4754 | 3WY ZINC000205721871 |
3 | C39 H63 N5 O8 | InChI=1S/C39H63N5O8/c1-10 -25(4)33(43(7)36(47)32(24 (2)3)42-38(50)39(6)19-15- 20-40-39)30(51-8)23-31(45 )44-21-14-18-29(44)34(52- 9)26(5)35(46)41-28(37(48) 49)22-27-16-12-11-13-17-2 7/h11-13,16-17,24-26,28-3 0,32-34,40H,10,14-15,18-2 3H2,1-9H3,(H,41,46)(H,42, 50)(H,48,49)/t25-,26+,28- ,29-,30+,32-,33-,34+,39-/ m0/s1; IHPVMHRTGNEZNG-SJZZQOMKSA-N |
CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH]( OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC )N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C; CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc 2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC (=O)C3(CCCN3)C; CC[C@H](C)[C@@H]([C@@H]( CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[ C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C @H](C(C)C)NC(=O)[C@@]3(CCCN3)C; O=C(N2C( C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)C C(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C )C(C)CC; CC[C@H](C)[C@@H]([C@@H](CC(=O)N 1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H] (Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC( =O)[C@]3(C)CCCN3)C(C)C |
2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
4755 | 3WZ ZINC000205760563 |
3 | C37 H61 N5 O8 | InChI=1S/C37H61N5O8/c1-11 -23(4)31(41(8)34(45)30(22 (2)3)40-36(48)37(6,7)38)2 8(49-9)21-29(43)42-19-15- 18-27(42)32(50-10)24(5)33 (44)39-26(35(46)47)20-25- 16-13-12-14-17-25/h12-14, 16-17,22-24,26-28,30-32H, 11,15,18-21,38H2,1-10H3,( H,39,44)(H,40,48)(H,46,47 )/t23-,24+,26-,27-,28+,30 -,31-,32+/m0/s1; GWCZDVOUHUUMOE-RWBRZFBUSA-N |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H] 1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc 2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C )N)C(C)C; CC[C@H](C)[C@@H]([C@@H](CC(=O) N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H]( Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C( C)C)NC(=O)C(C)(C)N; CCC(C)C(C(CC(=O)N1CC CC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC) N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N; CC[CH]( C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH] (C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C( =O)[CH](NC(=O)C(C)(C)N)C(C)C; O=C(N2C(C( OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC( OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C )CC |
2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
4756 | 3X0 ZINC000142623521 |
1 | C18 H17 Cl N4 | InChI=1S/C18H17ClN4/c1-12 -11-22(15-9-7-14(19)8-10- 15)16-5-3-4-6-17(16)23-13 (2)20-21-18(12)23/h3-10,1 2H,11H2,1-2H3/t12-/m1/s1; DGXRMQACSNETBM-GFCCVEGCSA-N |
Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)C l; C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)n nc14; Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C )C)cc4; C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3 n4c(C)nnc14; Cc1nnc2n1-c3ccccc3N(CC2C)c4 ccc(cc4)Cl |
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine |
4757 | 3X1 CHEMBL4281333 ZINC000001689827 |
2 | C12 H22 O2 | InChI=1S/C12H22O2/c1-2-3- 4-5-6-7-8-9-10-11-12(13)1 4/h10-11H,2-9H2,1H3,(H,13 ,14)/b11-10+; PAWGRNGPMLVJQH-ZHACJKMWSA-N |
CCCCCCCCC/C=C/C(=O)O; CCCCCCCCCC=CC(O)=O ; CCCCCCCCCC=CC(=O)O; O=C(O)/C=C/CCCCCCC CC; CCCCCCCCC/C=C/C(O)=O |
(2E)-dodec-2-enoic acid |
4758 | 3X2 CHEMBL3896992 ZINC000098208472 |
1 | C17 H12 Cl N3 O2 S | InChI=1S/C17H12ClN3O2S/c1 8-14-8-4-3-7-13(14)15-10- 24-17(20-15)21-19-9-11-5- 1-2-6-12(11)16(22)23/h1-1 0H,(H,20,21)(H,22,23)/b19 -9+; DDEIFUOYHWEWSS-DJKKODMXSA-N |
OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl; O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)ccc c3; c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl )C(=O)O; OC(=O)c1ccccc1C=NNc2scc(n2)c3cc ccc3Cl; c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3 Cl)C(=O)O |
2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid |
4759 | 3X3 ZINC000000386626 |
4 | C18 H14 N4 O2 | InChI=1S/C18H14N4O2/c1-2- 7-14(8-3-1)22-20-18(19-21 -22)16-10-4-5-11-17(16)24 -13-15-9-6-12-23-15/h1-12 H,13H2; SEBHGPQMDPTLAQ-UHFFFAOYSA-N |
C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4; O( c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4; c1 ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4 |
5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE |
4760 | 3X4 ZINC000263620531 |
1 | C20 H26 N4 O6 | InChI=1S/C20H26N4O6/c1-20 (2,19(30)22-10-6-5-9-14(2 1)18(28)29)23-15(25)11-24 -16(26)12-7-3-4-8-13(12)1 7(24)27/h3-4,7-8,14H,5-6, 9-11,21H2,1-2H3,(H,22,30) (H,23,25)(H,28,29)/t14-/m 1/s1; HSKHXKLBWCBTSW-CQSZACIVSA-N |
CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC CCC[C@@H](N)C(O)=O; C(C(NCCCCC(C(O)=O)N) =O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C; CC( C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(= O)c2ccccc2C1=O; CC(C)(NC(=O)CN1C(=O)c2cc ccc2C1=O)C(=O)NCCCC[CH](N)C(O)=O; CC(C)( C(=O)NCCCCC(C(=O)O)N)NC(=O)CN1C(=O)c2ccc cc2C1=O |
N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine |
4761 | 3X5 CHEMBL3402620 ZINC000223776103 |
1 | C29 H34 N4 O2 | InChI=1S/C29H34N4O2/c34-1 9-27(15-26-16-30-20-32-26 )31-17-28-14-24-8-4-5-9-2 5(24)18-33(28)29(35)23-12 -10-22(11-13-23)21-6-2-1- 3-7-21/h1-3,6-7,10-13,16, 19-20,24-25,27-28,31H,4-5 ,8-9,14-15,17-18H2,(H,30, 32)/t24-,25-,27-,28+/m0/s 1; VZCULZJNALRGNB-DNZWLJDLSA-N |
O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CC CCC4C3)Cc5cncn5; c1ccc(cc1)c2ccc(cc2)C(= O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O; c1c cc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CCCC[C@H ]4C[C@@H]3CN[C@@H](Cc5cnc[nH]5)C=O; O=C[ CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN 2C(=O)c4ccc(cc4)c5ccccc5; O=C[C@H](Cc1[n H]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O )c4ccc(cc4)c5ccccc5 |
(2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
4762 | 3X6 CHEMBL3342966 ZINC000222275052 |
3 | C21 H16 Cl N3 O4 | InChI=1S/C21H16ClN3O4/c22 -16-12-15(4-3-8-23)13-17( 14-16)29-19-6-2-1-5-18(19 )28-11-10-25-9-7-20(26)24 -21(25)27/h1-7,9,12-14H,1 0-11H2,(H,24,26,27)/b4-3+; QQWLDKMLZHRQRI-ONEGZZNKSA-N |
Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C =C\C#N)c1; N#C\C=C\c3cc(Oc2ccccc2OCCN1C= CC(=O)NC1=O)cc(Cl)c3; c1ccc(c(c1)OCCN2C= CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N; Clc1c c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N) c1; c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc( cc(c3)Cl)/C=C/C#N |
(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile |
4763 | 3X7 CHEMBL3582201 |
1 | C23 H21 N5 | InChI=1S/C23H21N5/c24-12- 19-11-20-21-10-18(13-26-2 3(21)27-22(20)14-25-19)17 -6-4-16(5-7-17)15-28-8-2- 1-3-9-28/h4-7,10-11,13-14 H,1-3,8-9,15H2,(H,26,27); PPYHOOZGDDPLKM-UHFFFAOYSA-N |
N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCC C4)c5; N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN 5CCCCC5)cc4)cn1; c1cc(ccc1CN2CCCCC2)c3cc 4c5cc(ncc5[nH]c4nc3)C#N |
3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile |
4764 | 3X8 CHEMBL1170072 ZINC000084566672 |
10 | C18 H20 O6 | InChI=1S/C18H20O6/c19-10- 14-15(20)16(21)17(22)18(2 4-14)23-13-8-6-12(7-9-13) 11-4-2-1-3-5-11/h1-9,14-2 2H,10H2/t14-,15-,16+,17+, 18+/m1/s1; SZBKRKVDBPBJHL-ZBRFXRBCSA-N |
OC[C@H]1O[C@H](Oc2ccc(cc2)c3ccccc3)[C@@H ](O)[C@@H](O)[C@@H]1O; O(c2ccc(c1ccccc1) cc2)C3OC(C(O)C(O)C3O)CO; OC[CH]1O[CH](Oc 2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O; c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O )O; c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C @H]([C@@H]([C@H](O3)CO)O)O)O |
biphenyl-4-yl alpha-D-mannopyranoside |
4765 | 3X9 ZINC000263621293 |
0 | C12 H22 N2 O3 S2 | InChI=1S/C12H22N2O3S2/c1- 11(2)5-8(12(3,4)14(11)17) 6-18-19-7-9(13)10(15)16/h 5,9,17H,6-7,13H2,1-4H3,(H ,15,16)/t9-/m0/s1; YOCSTFQBYVJGAS-VIFPVBQESA-N |
CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C ; CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O ; CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1 O; O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C; CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C |
3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine; CYS with MTSL |
4766 | 3XA ZINC000049055306 |
2 | C21 H27 F3 N4 O | InChI=1S/C21H27F3N4O/c1-1 4-7-18(28-20(25)8-14)9-15 -11-27-12-19(15)29-6-5-26 -13-21(23,24)16-3-2-4-17( 22)10-16/h2-4,7-8,10,15,1 9,26-27H,5-6,9,11-13H2,1H 3,(H2,25,28)/t15-,19+/m0/ s1; IRAITVAESBBILD-HNAYVOBHSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F )(F)F; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCC NCC(c3cccc(c3)F)(F)F; Cc1cc(N)nc(C[C@H]2 CNC[C@H]2OCCNCC(F)(F)c3cccc(F)c3)c1; Cc1 cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc (F)c3)c1; Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC 2)Cc3nc(N)cc(c3)C |
6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
4767 | 3XB CHEMBL1614782 ZINC000049055295 |
4 | C21 H27 F3 N4 O | InChI=1S/C21H27F3N4O/c1-1 4-7-18(28-20(25)8-14)9-15 -11-27-12-19(15)29-6-5-26 -13-21(23,24)16-3-2-4-17( 22)10-16/h2-4,7-8,10,15,1 9,26-27H,5-6,9,11-13H2,1H 3,(H2,25,28)/t15-,19+/m1/ s1; IRAITVAESBBILD-BEFAXECRSA-N |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c 3cccc(c3)F)(F)F; Cc1cc(nc(c1)N)CC2CNCC2O CCNCC(c3cccc(c3)F)(F)F; Cc1cc(N)nc(C[C@@ H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3)c1; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3 cccc(F)c3)c1; Fc1cccc(c1)C(F)(F)CNCCOC2C (CNC2)Cc3nc(N)cc(c3)C |
6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
4768 | 3XC CHEMBL1614783 ZINC000064746416 |
2 | C21 H27 F3 N4 O | InChI=1S/C21H27F3N4O/c1-1 4-8-18(28-20(25)9-14)10-1 5-11-27-12-19(15)29-7-6-2 6-13-21(23,24)16-2-4-17(2 2)5-3-16/h2-5,8-9,15,19,2 6-27H,6-7,10-13H2,1H3,(H2 ,25,28)/t15-,19+/m1/s1; IFVHOVCZGYECQL-BEFAXECRSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccc(cc3)F )(F)F; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2O CCNCC(c3ccc(cc3)F)(F)F; Fc1ccc(cc1)C(F)( F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N )nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccc(F)cc 3)c1; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC C(F)(F)c3ccc(F)cc3)c1 |
6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
4769 | 3XD ZINC000064746418 |
2 | C21 H28 F2 N4 O | InChI=1S/C21H28F2N4O/c1-1 5-9-18(27-20(24)10-15)11- 16-12-26-13-19(16)28-8-7- 25-14-21(22,23)17-5-3-2-4 -6-17/h2-6,9-10,16,19,25- 26H,7-8,11-14H2,1H3,(H2,2 4,27)/t16-,19+/m1/s1; RTMROEXMNLIGEG-APWZRJJASA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3)(F )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F )c3ccccc3)c1; Cc1cc(nc(c1)N)C[C@@H]2CNC[ C@@H]2OCCNCC(c3ccccc3)(F)F; FC(F)(c1cccc c1)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc( N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccc cc3)c1 |
6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
4770 | 3XE ZINC000064746420 |
2 | C21 H32 F2 N4 O | InChI=1S/C21H32F2N4O/c1-1 5-9-18(27-20(24)10-15)11- 16-12-26-13-19(16)28-8-7- 25-14-21(22,23)17-5-3-2-4 -6-17/h2-6,15-16,18-19,25 -26H,7-14H2,1H3,(H2,24,27 )/t15-,16+,18-,19-/m0/s1; DAHQXGAQQOLJFX-NBMJBFSESA-N |
CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)( F)F; C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OC CNCC(F)(F)c3ccccc3)N=C(N)C1; C[C@H]1C[C@ H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3c cccc3)(F)F; C[CH]1C[CH](C[CH]2CNC[CH]2OC CNCC(F)(F)c3ccccc3)N=C(N)C1; FC(F)(c1ccc cc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3 |
(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine |
4771 | 3XF ZINC000064746422 |
4 | C20 H33 F2 N5 O | InChI=1S/C20H33F2N5O/c1-1 4-8-16(27-19(23)9-14)10-1 5-11-25-12-17(15)28-7-6-2 4-13-20(21,22)18-4-2-3-5- 26-18/h8-9,15,17-18,24-26 H,2-7,10-13H2,1H3,(H2,23, 27)/t15-,17+,18+/m0/s1; PYDITBVREMCKIX-CGTJXYLNSA-N |
Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@ H]3CCCCN3)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH] 2OCCNCC(F)(F)[CH]3CCCCN3)c1; FC(F)(C1NCC CC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3; Cc1cc (nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F; C c1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C @H]3CCCCN3)c1 |
6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
4772 | 3XG CHEMBL3416562 ZINC000002962002 |
1 | C21 H25 N3 O3 S2 | InChI=1S/C21H25N3O3S2/c1- 2-27-17(25)14-28-21-22-18 -15-8-3-4-9-16(15)29-19(1 8)20(26)24(21)13-7-12-23- 10-5-6-11-23/h3-4,8-9H,2, 5-7,10-14H2,1H3; SKDRHRAYBYQVNU-UHFFFAOYSA-N |
CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4C CCC4; O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN 3CCCC3)cccc4; CCOC(=O)CSC1=Nc2c(sc3ccccc 23)C(=O)N1CCCN4CCCC4 |
ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate |
4773 | 3XH CHEMBL447627 DB07069 ZINC000006534965 |
2 | C9 H9 N O4 | InChI=1S/C9H9NO4/c11-7-3- 1-2-6(4-7)9(14)10-5-8(12) 13/h1-4,11H,5H2,(H,10,14) (H,12,13); XDOFWFNMYJRHEW-UHFFFAOYSA-N |
O=C(c1cc(O)ccc1)NCC(=O)O; c1cc(cc(c1)O)C (=O)NCC(=O)O; OC(=O)CNC(=O)c1cccc(O)c1 |
3-Hydroxyhippuric acid; N-[(3-hydroxyphenyl)carbonyl]glycine |
4774 | 3XI CHEMBL5179310 |
1 | C26 H44 N4 O5 | InChI=1S/C26H44N4O5/c1-16 (2)13-21(25(34)28-20(15-3 1)14-19-11-8-12-27-23(19) 32)29-26(35)22(17(3)4)30- 24(33)18-9-6-5-7-10-18/h1 5-22H,5-14H2,1-4H3,(H,27, 32)(H,28,34)(H,29,35)(H,3 0,33)/t19-,20-,21-,22-/m0 /s1; LOOFBLJETYWAIL-CMOCDZPBSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1 =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)C2CCCCC2; CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C( C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O; CC(C) C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C )C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O; CC(C )CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C) C)NC(=O)C2CCCCC2 |
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide |
4775 | 3XJ ZINC000230498890 |
1 | C20 H20 Cl N O9 | InChI=1S/C20H20ClNO9/c21- 12-7-11(22-18(27)9-1-3-10 (4-2-9)19(28)29)5-6-13(12 )30-20-17(26)16(25)15(24) 14(8-23)31-20/h1-7,14-17, 20,23-26H,8H2,(H,22,27)(H ,28,29)/t14-,15-,16+,17+, 20+/m1/s1; HIKPKPMJGGGESU-BAPGRXHISA-N |
O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C( O)C2O)CO)c(Cl)c3; c1cc(ccc1C(=O)Nc2ccc(c (c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H]( O3)CO)O)O)O)C(=O)O; OC[C@H]1O[C@H](Oc2cc c(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O) [C@@H](O)[C@@H]1O; c1cc(ccc1C(=O)Nc2ccc( c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O; O C[CH]1O[CH](Oc2ccc(NC(=O)c3ccc(cc3)C(O)= O)cc2Cl)[CH](O)[CH](O)[CH]1O |
4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid |
4776 | 3XK CHEMBL3582190 ZINC000205417104 |
1 | C19 H13 N5 O | InChI=1S/C19H13N5O/c1-11( 25)23-14-4-2-3-12(5-14)13 -6-17-16-7-15(8-20)21-10- 18(16)24-19(17)22-9-13/h2 -7,9-10H,1H3,(H,22,24)(H, 23,25); QBZYUGXSSSASTB-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2 )C#N; O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc 3nc2)c4)C; CC(=O)Nc1cccc(c1)c2cnc3[nH]c4 cnc(cc4c3c2)C#N |
N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide |
4777 | 3XL CHEMBL3582189 ZINC000139458723 |
1 | C17 H10 N4 O | InChI=1S/C17H10N4O/c18-7- 11-6-13-14-5-10(12-3-1-2- 4-16(12)22)8-20-17(14)21- 15(13)9-19-11/h1-6,8-9,22 H,(H,20,21); NMTUQTHXOJLRMZ-UHFFFAOYSA-N |
c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O ; Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N; N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4 |
3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile |
4778 | 3XM ZINC000230506629 |
1 | C17 H19 N O4 | InChI=1S/C17H19NO4/c1-2-3 -4-5-14(20)15-16(21)13(10 -18-17(15)22)11-6-8-12(19 )9-7-11/h6-10,19H,2-5H2,1 H3,(H2,18,21,22); NUFZHWWYFUWCIM-UHFFFAOYSA-N |
CCCCCC(=O)C1=C(C(=CNC1=O)c2ccc(cc2)O)O; CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2; O=C(C1=C(O)C(=CNC1=O)c2ccc(O)cc2)CCCCC |
3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one |
4779 | 3XN ZINC000198707126 |
1 | C20 H20 N2 O8 | InChI=1S/C20H20N2O8/c23-1 0-16-17(24)18(25)19(26)20 (30-16)29-14-4-1-12(2-5-1 4)21-8-7-11-9-13(22(27)28 )3-6-15(11)21/h1-9,16-20, 23-26H,10H2/t16-,17-,18+, 19+,20+/m1/s1; CPRVANUZGRDTIH-SLHNCBLASA-N |
c1cc(ccc1n2ccc3c2ccc(c3)[N+](=O)[O-])OC4 C(C(C(C(O4)CO)O)O)O; c1cc(ccc1n2ccc3c2cc c(c3)[N+](=O)[O-])O[C@@H]4[C@H]([C@H]([C @@H]([C@H](O4)CO)O)O)O; OC[CH]1O[CH](Oc2 ccc(cc2)n3ccc4cc(ccc34)[N+]([O-])=O)[CH] (O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2ccc( cc2)n3ccc4cc(ccc34)[N+]([O-])=O)[C@@H](O )[C@@H](O)[C@@H]1O; [O-][N+](=O)c1cc2c(c c1)n(cc2)c4ccc(OC3OC(C(O)C(O)C3O)CO)cc4 |
4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside |
4780 | 3XO CHEMBL2177628 ZINC000103074417 |
3 | C21 H26 Cl N3 O8 | InChI=1S/C21H26ClN3O8/c1- 24-4-6-25(7-5-24)15-14(17 (28)18(15)29)23-10-2-3-12 (11(22)8-10)32-21-20(31)1 9(30)16(27)13(9-26)33-21/ h2-3,8,13,16,19-21,23,26- 27,30-31H,4-7,9H2,1H3/t13 -,16-,19+,20+,21+/m1/s1; OVFSRWMGARZIAS-YVNBQAQUSA-N |
CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl )OC4C(C(C(C(O4)CO)O)O)O; O=C2C(N1CCN(C)C C1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c (Cl)c4; CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[ C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c 3)C(=O)C2=O; CN1CCN(CC1)C2=C(C(=O)C2=O)N c3ccc(c(c3)Cl)O[C@@H]4[C@H]([C@H]([C@@H] ([C@H](O4)CO)O)O)O; CN1CCN(CC1)C2=C(Nc3c cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c (Cl)c3)C(=O)C2=O |
2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside |
4781 | 3XQ ZINC000032839026 |
11 | C21 H42 O4 | InChI=1S/C21H42O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21(24)25-19-20 (23)18-22/h20,22-23H,2-19 H2,1H3/t20-/m0/s1; VBICKXHEKHSIBG-FQEVSTJZSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO; CCC CCCCCCCCCCCCCCC(=O)OC[C@H](CO)O; CCCCCCC CCCCCCCCCCC(=O)OC[CH](O)CO; CCCCCCCCCCCC CCCCCC(=O)OCC(CO)O; O=C(OCC(O)CO)CCCCCCC CCCCCCCCCC |
(2S)-2,3-dihydroxypropyl octadecanoate |
4782 | 3XR | 2 | C8 H15 N2 O5 | InChI=1S/C8H14N2O5/c1-3(1 1)10-7-6(13)5(12)4(2-9-7) 8(14)15/h4-7,9,12-13H,2H2 ,1H3,(H,10,11)(H,14,15)/p +1/t4-,5-,6-,7+/m0/s1; DQTKLICLJUKNCG-ZTYPAOSTSA-O |
CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H ]1O)C(O)=O; CC(=O)N[C@@H]1[C@H]([C@H]([C @H](C[NH2+]1)C(=O)O)O)O; CC(=O)N[CH]1[NH 2+]C[CH]([CH](O)[CH]1O)C(O)=O; CC(=O)NC1 C(C(C(C[NH2+]1)C(=O)O)O)O; O=C(NC1[NH2+] CC(C(=O)O)C(O)C1O)C |
(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium |
4783 | 3XS ZINC000098208473 |
1 | C18 H15 N3 O3 S | InChI=1S/C18H15N3O3S/c1-2 4-14-7-4-6-12(9-14)16-11- 25-18(20-16)21-19-10-13-5 -2-3-8-15(13)17(22)23/h2- 11H,1H3,(H,20,21)(H,22,23 )/b19-10+; CRNTYYFZANKWHU-VXLYETTFSA-N |
O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cc cc3; COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3 C(=O)O; COc1cccc(c1)c2csc(NN=Cc3ccccc3C( O)=O)n2; COc1cccc(c1)c2csc(N\N=C\c3ccccc 3C(O)=O)n2; COc1cccc(c1)c2csc(n2)NN=Cc3c cccc3C(=O)O |
2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid |
4784 | 3XT | 1 | C16 H21 F N4 O2 | InChI=1S/C16H21FN4O2/c17- 12-10-11(4-5-13(12)19)14( 22)21-16(6-2-1-3-7-16)15( 23)20-9-8-18/h4-5,8,10,18 H,1-3,6-7,9,19H2,(H,20,23 )(H,21,22)/b18-8-; ULJOBOHEOALILQ-LSCVHKIXSA-N |
c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC=N)F)N ; [H]/N=C\CNC(=O)C1(CCCCC1)NC(=O)c2ccc(c (c2)F)N; O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c 2ccc(N)c(F)c2; Nc1ccc(cc1F)C(=O)NC2(CCCC C2)C(=O)NCC=N |
4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
4785 | 3XU ZINC000221089697 |
1 | C47 H94 N2 O6 P | InChI=1S/C47H93N2O6P/c1-6 -8-10-12-14-16-18-20-21-2 2-23-24-25-26-27-29-31-33 -35-37-39-41-47(51)48-45( 44-55-56(52,53)54-43-42-4 9(3,4)5)46(50)40-38-36-34 -32-30-28-19-17-15-13-11- 9-7-2/h20-21,38,40,45-46, 50H,6-19,22-37,39,41-44H2 ,1-5H3,(H-,48,51,52,53)/p +1/b21-20-,40-38-/t45-,46 -/m0/s1; WKZHECFHXLTOLJ-SSBLBVCXSA-O |
CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C) (C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; C CCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)O CC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCC CCCC; CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP (=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC C/C=C\CCCCCCCC)O; CCCCCCCCCCCCC\C=C/[C@H ](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC( =O)CCCCCCCCCCCCC\C=C/CCCCCCCC; O=P(OCC(N C(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C /CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O |
(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide; N_nervonoyl_D_erythro_sphingosylphosphorylcholine |
4786 | 3XV CHEMBL4060831 ZINC000220110600 |
3 | C20 H25 N5 O3 | InChI=1S/C20H25N5O3/c26-1 7(10-25-6-5-14-3-1-2-4-15 (14)9-25)8-21-20(27)18-7- 19(23-13-22-18)24-16-11-2 8-12-16/h1-4,7,13,16-17,2 6H,5-6,8-12H2,(H,21,27)(H ,22,23,24)/t17-/m0/s1; ZKXZLIFRWWKZRY-KRWDZBQOSA-N |
c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn 3)NC4COC4)O; O[CH](CNC(=O)c1cc(NC2COC2)n cn1)CN3CCc4ccccc4C3; O=C(NCC(O)CN2Cc1ccc cc1CC2)c4ncnc(NC3COC3)c4; c1ccc2c(c1)CCN (C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O; O[C@@ H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc 4C3 |
N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide |
4787 | 3XW CHEMBL3780822 ZINC000231128670 |
1 | C28 H27 F3 N8 S | InChI=1S/C28H27F3N8S/c1-1 7-19(2-3-25-23(17)8-21(11 -32)39(25)14-18-12-35-36- 13-18)15-38-6-4-20(5-7-38 )37-26-24-9-22(10-28(29,3 0)31)40-27(24)34-16-33-26 /h2-3,8-9,12-13,16,20H,4- 7,10,14-15H2,1H3,(H,35,36 )(H,33,34,37); DETOMBLLEOZTMZ-UHFFFAOYSA-N |
Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(C C4)Nc5c6cc(sc6ncn5)CC(F)(F)F; Cc1c(CN2CC C(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc 6c[nH]nc6)c(cc15)C#N; N#Cc2n(c1ccc(c(c1c 2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5 )Cc6cnnc6 |
4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile; MI-503 |
4788 | 3XX | 1 | C7 H8 O3 | InChI=1S/C7H8O3/c1-3-5-7( 9)6(8)4(2)10-5/h3,8H,1-2H 3/b5-3+; CWXWDRXNERDGHE-HWKANZROSA-N |
CC=C1C(=O)C(=C(O1)C)O; C/C=C/1\C(=O)C(=C (O1)C)O; C\C=C/1OC(=C(O)C/1=O)C; CC=C1OC (=C(O)C1=O)C; O=C1C(\OC(=C1O)C)=C/C |
(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one |
4789 | 3XY CHEMBL3780497 ZINC000220641923 |
1 | C23 H21 F3 N6 S | InChI=1S/C23H21F3N6S/c24- 23(25,26)10-18-9-19-21(28 -13-29-22(19)33-18)31-16- 3-5-32(6-4-16)12-14-1-2-2 0-15(7-14)8-17(11-27)30-2 0/h1-2,7-9,13,16,30H,3-6, 10,12H2,(H,28,29,31); PSOJDGBGVBEYJX-UHFFFAOYSA-N |
FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH ]c(cc5c4)C#N)c2c1; N#Cc2nc1ccc(cc1c2)CN5 CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5; c1cc2 c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F) F)cc([nH]2)C#N |
5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile; MI-136 |
4790 | 3XZ ZINC000263620902 |
2 | C20 H25 N10 O8 P | InChI=1S/C20H25N10O8P/c21 -17-15-19(25-5-23-17)29(7 -27-15)13-1-9(31)11(37-13 )3-35-39(33,34)36-4-12-10 (32)2-14(38-12)30-8-28-16 -18(22)24-6-26-20(16)30/h 5-14,31-32H,1-4H2,(H,33,3 4)(H2,21,23,25)(H2,22,24, 26)/t9-,10-,11+,12+,13+,1 4+/m0/s1; PPQXTUORNPDZDR-PRSXHHODSA-N |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P]( O)(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6c(N)ncn c56)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP( =O)(O)OCC4C(CC(O4)n5cnc6c5ncnc6N)O)O)N; O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6 OC(n5cnc4c(ncnc45)N)CC6O; c1nc(c2c(n1)n( cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OC[ C@@H]4[C@H](C[C@@H](O4)n5cnc6c5ncnc6N)O) O)N; Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@ H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O) n5cnc6c(N)ncnc56)O3 |
bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate |
4791 | 3Y0 ZINC000263621142 |
1 | C28 H49 N5 O13 P2 S | InChI=1S/C28H49N5O13P2S/c 1-2-3-4-5-6-7-8-9-10-11-1 2-13-41-24-22(35)19(45-28 (24)49)15-43-48(39,40)46- 47(37,38)42-14-18-21(34)2 3(36)27(44-18)33-17-32-20 -25(29)30-16-31-26(20)33/ h16-19,21-24,27-28,34-36, 49H,2-15H2,1H3,(H,37,38)( H,39,40)(H2,29,30,31)/t18 -,19-,21-,22-,23-,24-,27- ,28-/m1/s1; VSVPTUFDWKYDGH-VBLNILRESA-N |
O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)O P(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O; C CCCCCCCCCCCCO[CH]1[CH](S)O[CH](CO[P](O)( =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4c(N)ncnc34)[CH]1O; CCCCCCCCCCCCCO [C@@H]1[C@@H]([C@H](O[C@@H]1S)COP(=O)(O) OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2) n3cnc4c3ncnc4N)O)O)O; CCCCCCCCCCCCCO[C@H ]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c (N)ncnc34)[C@H]1O; CCCCCCCCCCCCCOC1C(C(O C1S)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cn c4c3ncnc4N)O)O)O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate |
4792 | 3Y1 CHEMBL3605410 ZINC000263620675 |
1 | C16 H19 Br N4 O2 | InChI=1S/C16H19BrN4O2/c17 -11-4-5-12(13(19)10-11)14 (22)21-16(6-2-1-3-7-16)15 (23)20-9-8-18/h4-5,10H,1- 3,6-7,9,19H2,(H,20,23)(H, 21,22); KVQZUZVIKTWMTQ-UHFFFAOYSA-N |
c1cc(c(cc1Br)N)C(=O)NC2(CCCCC2)C(=O)NCC# N; Nc1cc(Br)ccc1C(=O)NC2(CCCCC2)C(=O)NCC #N; O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(Br)c c2N |
2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide |
4793 | 3Y2 | 1 | C16 H21 Cl N4 O2 | InChI=1S/C16H21ClN4O2/c17 -11-4-5-12(13(19)10-11)14 (22)21-16(6-2-1-3-7-16)15 (23)20-9-8-18/h4-5,8,10,1 8H,1-3,6-7,9,19H2,(H,20,2 3)(H,21,22)/b18-8+; PCXBCOKRJKMVFF-QGMBQPNBSA-N |
c1cc(c(cc1Cl)N)C(=O)NC2(CCCCC2)C(=O)NCC= N; Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC =N; O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc( Cl)cc2N; [H]/N=C/CNC(=O)C1(CCCCC1)NC(=O) c2ccc(cc2N)Cl |
2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
4794 | 3Y3 CHEMBL3398635 ZINC000115466654 |
1 | C27 H26 Cl2 N8 O | InChI=1S/C27H26Cl2N8O/c28 -19-8-6-17(13-30)18(11-19 )14-32-27(38)33-22(10-15- 4-2-1-3-5-15)26-34-23(24( 29)35-26)16-7-9-20-21(12- 16)36-37-25(20)31/h1-9,11 -12,22H,10,13-14,30H2,(H, 34,35)(H3,31,36,37)(H2,32 ,33,38)/t22-/m0/s1; PKKLAAQPYSEUAW-QFIPXVFZSA-N |
c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c 3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl; NC c1ccc(Cl)cc1CNC(=O)N[CH](Cc2ccccc2)c3[nH ]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4; Clc1cc(c (cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N) c(Cl)n4)Cc5ccccc5; NCc1ccc(Cl)cc1CNC(=O) N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5 c(N)n[nH]c5c4; c1ccc(cc1)CC(c2[nH]c(c(n2 )c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc 5CN)Cl |
1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea |
4795 | 3Y4 CHEMBL3398640 ZINC000117532729 |
1 | C29 H26 Cl2 N8 O3 | InChI=1S/C29H26Cl2N8O3/c1 -42-29(41)33-22-11-7-19(8 -12-22)26-27(31)36-28(35- 26)23(15-18-5-3-2-4-6-18) 34-25(40)14-9-20-16-21(30 )10-13-24(20)39-17-32-37- 38-39/h2-8,10-13,16-17,23 H,9,14-15H2,1H3,(H,33,41) (H,34,40)(H,35,36)/t23-/m 0/s1; QPRIEKZFCOMXST-QHCPKHFHSA-N |
O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)C Cc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5; COC(=O)N c1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)N C(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl; COC(=O)Nc 1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC (=O)CCc4cc(Cl)ccc4n5cnnn5; COC(=O)Nc1ccc (cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4 cc(ccc4n5cnnn5)Cl)Cl; COC(=O)Nc1ccc(cc1) c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4 cc(Cl)ccc4n5cnnn5 |
methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
4796 | 3Y5 CHEMBL3398636 ZINC000115468277 |
1 | C27 H23 Cl2 N11 O | InChI=1S/C27H23Cl2N11O/c2 8-18-7-9-22(40-14-32-38-3 9-40)17(11-18)13-31-27(41 )33-21(10-15-4-2-1-3-5-15 )26-34-23(24(29)35-26)16- 6-8-19-20(12-16)36-37-25( 19)30/h1-9,11-12,14,21H,1 0,13H2,(H,34,35)(H3,30,36 ,37)(H2,31,33,41)/t21-/m0 /s1; LCVIWSIVTGTOCS-NRFANRHFSA-N |
Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](C c4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6; c1 ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]n c4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl; Clc2 cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c( c3)nnc4N)c(Cl)n5)Cc6ccccc6; c1ccc(cc1)C[ C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)C l)NC(=O)NCc5cc(ccc5n6cnnn6)Cl; Nc1n[nH]c 2cc(ccc12)c3nc([nH]c3Cl)[CH](Cc4ccccc4)N C(=O)NCc5cc(Cl)ccc5n6cnnn6 |
1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea |
4797 | 3Y6 ZINC000263620239 |
1 | C24 H25 B N4 O9 | InChI=1S/C24H25BN4O9/c1-2 -28-10-11-29(22(33)21(28) 32)24(36)27-19(15-6-8-17( 30)9-7-15)20(31)26-18(25( 37)38)13-14-4-3-5-16(12-1 4)23(34)35/h3-12,18-19,30 ,37-38H,2,13H2,1H3,(H,26, 31)(H,27,36)(H,34,35)/t18 -,19+/m0/s1; ALFFAZKBOABSLT-RBUKOAKNSA-N |
CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c 2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O; CC N1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc (c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O; O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O )NC(B(O)O)Cc2cccc(C(=O)O)c2)CC; B([C@H]( Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2 )O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O; B(C(C c1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC( =O)N3C=CN(C(=O)C3=O)CC)(O)O |
3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid |
4798 | 3Y7 CHEMBL1470357 ZINC000000816582 |
2 | C10 H12 N4 O2 | InChI=1S/C10H12N4O2/c11-7 -1-2-8(10-9(7)12-16-13-10 )14-3-5-15-6-4-14/h1-2H,3 -6,11H2; LWCSTSZSZFUHAT-UHFFFAOYSA-N |
c1cc(c2c(c1N)non2)N3CCOCC3; Nc1ccc(N2CCO CC2)c3nonc13; n1onc2c(ccc(c12)N)N3CCOCC3 |
7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine |
4799 | 3Y8 | 1 | C45 H60 N4 O16 | InChI=1S/C45H60N4O16/c1-2 1-38-24(9-12-32(54)55)43( 4,20-37(64)65)45(6,49-38) 40-26(16-35(60)61)41(2,14 -13-33(56)57)29(47-40)17- 27-22(7-10-30(50)51)25(15 -34(58)59)44(5,48-27)18-2 8-23(8-11-31(52)53)42(3,1 9-36(62)63)39(21)46-28/h1 3-14,23-24,26,29,39-40,47 ,49H,7-12,15-20H2,1-6H3,( H,50,51)(H,52,53)(H,54,55 )(H,56,57)(H,58,59)(H,60, 61)(H,62,63)(H,64,65)/b14 -13+,38-21-/t23-,24-,26+, 29+,39-,40-,41-,42+,43+,4 4+,45+/m1/s1; DZSBRGWVIYKASI-BKOIVCMISA-N |
CC1=C2[C@H]([C@]([C@@](N2)([C@H]3[C@@H]( [C@@]([C@@H](N3)CC4=N[C@@](CC5=NC1[C@@]( C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC( =O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O )CCC(=O)O; CC1=C2N[C](C)([CH]3N[CH](CC4= N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CC C(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC (O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2C CC(O)=O; CC1=C2C(C(C(N2)(C3C(C(C(N3)CC4= NC(CC5=NC1C(C5CCC(=O)O)(C)CC(=O)O)(C(=C4 CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O) C)(C)CC(=O)O)CCC(=O)O; C\C1=C/2N[C@@](C) ([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H] 1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4C CC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H ]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O )=O |
|
4800 | 3Y9 CHEMBL365307 ZINC000028460930 |
1 | C22 H25 N5 O6 | InChI=1S/C22H25N5O6/c23-2 2-26-18-15(20(31)27-22)11 -14(24-18)4-2-1-3-12-5-7- 13(8-6-12)19(30)25-16(21( 32)33)9-10-17(28)29/h5-8, 11,16H,1-4,9-10H2,(H,25,3 0)(H,28,29)(H,32,33)(H4,2 3,24,26,27,31)/t16-/m0/s1; CEPQCJFDTGQKDN-INIZCTEOSA-N |
NC1=Nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[CH](CC C(O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2[nH]c(C CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)= O)cc2C(=O)N1; c1cc(ccc1CCCCc2cc3c([nH]2) N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O; O=C (O)C(NC(=O)c1ccc(cc1)CCCCc3cc2c(N=C(N)NC 2=O)n3)CCC(=O)O; c1cc(ccc1CCCCc2cc3c([nH ]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(= O)O |
N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid |