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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 8801 | 757 ZINC000150341421 |
3 | C42 H45 F2 N5 O12 S | InChI=1S/C42H45F2N5O12S/c 1-22(2)37(40(54)46-31-13- 27(41(55)56)12-28(14-31)4 2(57)58)48-36(51)20-35(50 )34(21-61-33-18-29(43)17- 30(44)19-33)47-39(53)26-1 1-25(15-32(16-26)49(4)62( 5,59)60)38(52)45-23(3)24- 9-7-6-8-10-24/h6-19,22-23 ,34-35,37,50H,20-21H2,1-5 H3,(H,45,52)(H,46,54)(H,4 7,53)(H,48,51)(H,55,56)(H ,57,58)/t23-,34+,35-,37+/ m1/s1; XYKCBRCSBVZGIL-WRXYKUNKSA-N |
CC(C)C(C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC (=O)CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc( c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O; O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC (O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)N C(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C; CC(C)[C@@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O )O)NC(=O)C[C@H]([C@H](COc2cc(cc(c2)F)F)N C(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@ H](C)c4ccccc4)O; CC(C)[CH](NC(=O)C[CH](O )[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2) C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C (=O)Nc4cc(cc(c4)C(O)=O)C(O)=O; CC(C)[C@H ](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1 )NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3 )N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)= O)C(O)=O |
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| 8802 | 758 CHEMBL2152712 ZINC000095578298 |
1 | C16 H19 Cl N4 O2 | InChI=1S/C16H19ClN4O2/c1- 16(2,3)14(23)20-9-10-4-5- 12(17)11(8-10)13(22)21-15 -18-6-7-19-15/h4-8H,9H2,1 -3H3,(H,20,23)(H2,18,19,2 1,22); MBAHGUNQNAJTLD-UHFFFAOYSA-N |
CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc2[nH ]ccn2; CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc 2[nH]ccn2)Cl; c1(ccc(c(c1)C(=O)Nc2nccn2) Cl)CNC(=O)C(C)(C)C |
2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide |
| 8803 | 759 CHEMBL4226570 |
10 | C49 H60 Cl N9 O8 S2 | InChI=1S/C49H60ClN9O8S2/c 1-28-30(3)69-48-41(28)42( 33-12-14-35(50)15-13-33)5 4-37(45-57-56-31(4)59(45) 48)23-39(61)51-16-17-65-1 8-19-66-20-21-67-26-40(62 )55-44(49(5,6)7)47(64)58- 25-36(60)22-38(58)46(63)5 2-24-32-8-10-34(11-9-32)4 3-29(2)53-27-68-43/h8-15, 27,36-38,44,60H,16-26H2,1 -7H3,(H,51,61)(H,52,63)(H ,55,62)/t36-,37+,38+,44-/ m1/s1; PTAMRJLIOCHJMQ-PYNGZGNASA-N |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N CCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C @H]4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C )C)c7ccc(cc7)Cl)C; Cc1sc2n3c(C)nnc3[CH]( CC(=O)NCCOCCOCCOCC(=O)N[CH](C(=O)N4C[CH] (O)C[CH]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)( C)C)N=C(c7ccc(Cl)cc7)c2c1C; Cc1c(sc-2c1C (=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)N C(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6 )C)O)C(C)(C)C)c7ccc(cc7)Cl)C; Cc1sc2n3c( C)nnc3[C@H](CC(=O)NCCOCCOCCOCC(=O)N[C@H] (C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5 )c6scnc6C)C(C)(C)C)N=C(c7ccc(Cl)cc7)c2c1 C |
(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 8804 | 75A ZINC000098208562 |
1 | C24 H28 F2 I N4 O7 P | InChI=1S/C24H28F2IN4O7P/c 1-14(32)30-20(12-15-7-9-1 7(10-8-15)24(25,26)39(36, 37)38)23(35)31-19(21(28)3 3)6-3-11-29-22(34)16-4-2- 5-18(27)13-16/h2,4-5,7-10 ,13,19-20H,3,6,11-12H2,1H 3,(H2,28,33)(H,29,34)(H,3 0,32)(H,31,35)(H2,36,37,3 8)/t19-,20-/m0/s1; DSHZHFAULLMSCZ-PMACEKPBSA-N |
CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(= O)NC(CCCNC(=O)c2cccc(c2)I)C(=O)N; CC(=O) N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O )N[C@@H](CCCNC(=O)c2cccc(c2)I)C(=O)N; O= C(c1cc(I)ccc1)NCCCC(C(=O)N)NC(=O)C(NC(=O )C)Cc2ccc(cc2)C(F)(F)P(=O)(O)O; CC(=O)N[ C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O )N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O; CC (=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O) C(=O)N[CH](CCCNC(=O)c2cccc(I)c2)C(N)=O |
N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide |
| 8805 | 75B | 0 | C13 H15 N2 O9 P Se | InChI=1S/C13H15N2O9PSe/c1 6-9-7(5-23-25(20,21)22)24 -12(10(9)17)15-4-6(8-2-1- 3-26-8)11(18)14-13(15)19/ h1-4,7,9-10,12,16-17H,5H2 ,(H,14,18,19)(H2,20,21,22 )/t7-,9-,10-,12-/m1/s1; XPHVOCQWRLMUPG-UGKPPGOTSA-N |
c1cc([se]c1)C2=CN(C(=O)NC2=O)C3C(C(C(O3) COP(=O)(O)O)O)O; c1cc([se]c1)C2=CN(C(=O) NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O; P(OCC1OC(C(C1O)O)N2C(NC(=O)C (=C2)c3ccc[se]3)=O)(O)(O)=O; O[CH]1[CH]( O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NC 2=O)c3[se]ccc3; O[C@H]1[C@@H](O)[C@@H](O [C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3 [se]ccc3 |
5-selenophen-2-yluridine 5'-(dihydrogen phosphate) |
| 8806 | 75C ZINC000584905055 |
3 | C25 H44 N9 O13 P S2 | InChI=1S/C25H44N9O13PS2/c 1-25(2,10-46-48(41,42)43) 20(39)23(40)29-4-3-16(36) 28-5-6-49-15(13(26)8-35)9 -50(44,45)33-7-14-18(37)1 9(38)24(47-14)34-12-32-17 -21(27)30-11-31-22(17)34/ h11-15,18-20,24,33,35,37- 39H,3-10,26H2,1-2H3,(H,28 ,36)(H,29,40)(H2,27,30,31 )(H2,41,42,43)/t13-,14+,1 5-,18+,19+,20-,24+/m0/s1; ISNNGRBZFMWGAL-DROAMXOMSA-N |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(C S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O )C(CO)N)O; CC(C)(CO[P](O)(O)=O)[C@@H](O) C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc nc23)[C@@H](N)CO; O=P(O)(O)OCC(C(C(NCCC( NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c 1nc2)N)O3)(=O)=O)=O)=O)O)(C)C; CC(C)(COP (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](C S(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1) n2cnc3c2ncnc3N)O)O)[C@H](CO)N)O; CC(C)(C O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH ](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O )n2cnc3c(N)ncnc23)[CH](N)CO |
5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine |
| 8807 | 75D CHEMBL3400157 ZINC000004566390 |
1 | C15 H24 O3 S | InChI=1S/C15H24O3S/c1-9(2 )12-7-13(10(3)4)15(19(16, 17)18)14(8-12)11(5)6/h7-1 1H,1-6H3,(H,16,17,18); YHGKEORTCHVBQH-UHFFFAOYSA-N |
O=S(=O)(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C; C C(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](O)(=O)=O ; CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)O)C(C) C |
2,4,6-tri(propan-2-yl)benzenesulfonic acid; 2,4,6-triisopropylbenzenesulfonic acid |
| 8808 | 75E | 2 | C19 H14 N6 O S | InChI=1S/C19H14N6OS/c20-8 -12-10-22-25-16(23-13-2-3 -13)7-15(24-19(12)25)18-1 4(5-6-27-18)11-1-4-17(26) 21-9-11/h1,4-7,9-10,13,23 H,2-3H2,(H,21,26); LYVQDPRPJDDETN-UHFFFAOYSA-N |
O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C #N)c5n3; c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c (n3)c(cn4)C#N)NC5CC5; C1=CC(=CNC1=O)c2c( scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N |
7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 8809 | 75F | 0 | C20 H23 N3 O | InChI=1S/C20H23N3O/c1-4-2 0(13-8-6-5-7-9-13)14-12-2 1-23-18(14)22-15-10-19(2, 3)11-16(24)17(15)20/h5-9, 12,17H,4,10-11H2,1-3H3,(H ,21,23)/t17-,20-/m0/s1; GLRYEFNRKJNSFB-PXNSSMCTSA-N |
CC[C@@]1(c2cn[nH]c2N=C3[C@H]1C(=O)CC(C3) (C)C)c4ccccc4; CC[C@]1([C@@H]2C(=O)CC(C) (C)CC2=Nc3[nH]ncc13)c4ccccc4; CCC2(C1C(C C(CC1=Nc3nncc23)(C)C)=O)c4ccccc4; CC[C]1 ([CH]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4cc ccc4; CCC1(c2cn[nH]c2N=C3C1C(=O)CC(C3)(C )C)c4ccccc4 |
(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one |
| 8810 | 75G | 2 | C10 H11 Cl N5 O5 P S | InChI=1S/C10H11ClN5O5PS/c 11-10-14-7(12)4-8(15-10)1 6(2-13-4)9-5(17)6-3(20-9) 1-19-22(18,23)21-6/h2-3,5 -6,9,17H,1H2,(H,18,23)(H2 ,12,14,15)/t3-,5-,6-,9-,2 2+/m1/s1; PMTFGHJSNPKVBG-FHIGPPGSSA-N |
Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH]4CO[P](S)( =O)O[CH]4[CH]3O; c1nc2c(nc(nc2n1C3C(C4C( O3)COP(=O)(O4)S)O)Cl)N; Nc1nc(Cl)nc2n(cn c12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4 [C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@ H]4[C@H](O3)CO[P@@](=O)(O4)S)O)Cl)N; c4( nc3n(C2OC1COP(S)(=O)OC1C2O)cnc3c(N)n4)Cl |
(2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one; Sp-2-Cl-cAMPS; 2-Chloroadenosine-3', 5'-cyclic monophosphorothioate, Sp-isomer |
| 8811 | 75H CHEMBL445799 ZINC000043201708 |
1 | C31 H29 F N4 O5 | InChI=1S/C31H29FN4O5/c1-1 9-28(30(38)36(21-8-6-5-7- 9-21)35(19)18-31(2,3)39)2 9(37)34-20-10-13-27(24(32 )16-20)41-26-14-15-33-25- 17-22(40-4)11-12-23(25)26 /h5-17,39H,18H2,1-4H3,(H, 34,37); UYMSIPINLJNNOU-UHFFFAOYSA-N |
CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)N c3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC; COc1cc c2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4 =O)c5ccccc5)cc3F)ccnc2c1; COc1cc2c(cc1)c (ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C= 4C)CC(C)(C)O)c5ccccc5 |
N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide |
| 8812 | 75I | 2 | C7 H17 O15 P3 | InChI=1S/C7H17O15P3/c8-1- 2-3(9)6(21-24(14,15)16)4( 10)7(22-25(17,18)19)5(2)2 0-23(11,12)13/h2-10H,1H2, (H2,11,12,13)(H2,14,15,16 )(H2,17,18,19)/t2-,3-,4-, 5+,6+,7+/m0/s1; QCSGZYRCELECJV-YQHQLQMSSA-N |
OC[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H ](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O )=O; C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O )O)OP(=O)(O)O)O)O; C([C@H]1[C@@H]([C@H]( [C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O) O)O)OP(=O)(O)O)O)O; OC[CH]1[CH](O)[CH](O [P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH ]1O[P](O)(O)=O |
DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate; [(1R,2S,3S,4R,5S,6R)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
| 8813 | 75J ZINC000584904971 |
2 | C24 H24 N8 O | InChI=1S/C24H24N8O/c1-2-3 -12-30-20-21(28-24(30)29- 11-6-9-19(26)16-29)31-13- 10-27-23(31)32(22(20)33)1 5-18-8-5-4-7-17(18)14-25/ h4-5,7-8,10,13,19H,6,9,11 -12,15-16,26H2,1H3/t19-/m 1/s1; FEXBDHCWKVFWPP-LJQANCHMSA-N |
c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC) N5CC(CCC5)N)=O)C#N; CC#CCn1c(nc2n3ccnc3N (Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5; CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N (C2=O)Cc5ccccc5C#N; CC#CCn1c(nc2n3ccnc3N (Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5; C C#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O) Cc5ccccc5C#N |
2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile |
| 8814 | 75K ZINC000584905273 |
1 | C8 H7 N O3 | InChI=1S/C8H7NO3/c1-4-3-6 -7(8(10)11-4)9-5(2)12-6/h 3H,1-2H3; ZJAOWOARDLUNKM-UHFFFAOYSA-N |
CC1=Cc2oc(C)nc2C(=O)O1; Cc1nc2c(o1)C=C(O C2=O)C |
2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE |
| 8815 | 75L CHEMBL4557196 ZINC000584905187 |
2 | C27 H31 N9 O | InChI=1S/C27H31N9O/c1-3-4 -14-35-23-24(31-26(35)33- 12-7-9-19(28)16-33)36-15- 8-13-34(27(36)32-25(23)37 )17-22-29-18(2)20-10-5-6- 11-21(20)30-22/h5-6,10-11 ,19H,7-9,12-17,28H2,1-2H3 /t19-/m1/s1; QWESHPQYRLOVFN-LJQANCHMSA-N |
CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N4CCCN(C4= NC2=O)Cc5nc(c6ccccc6n5)C; C=21N(CCCN1c3c (C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc 6c(c(n5)C)cccc6; CC#CCn1c(nc2N3CCCN(Cc4n c(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H]( N)C6; CC#CCn1c2c(nc1N3CCCC(C3)N)N4CCCN(C 4=NC2=O)Cc5nc(c6ccccc6n5)C; CC#CCn1c(nc2 N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N 6CCC[CH](N)C6 |
2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one |
| 8816 | 75M ZINC000584905081 |
2 | C24 H24 N8 O | InChI=1S/C24H24N8O/c1-2-3 -12-30-20-21(28-24(30)29- 11-4-5-19(26)16-29)31-13- 10-27-23(31)32(22(20)33)1 5-18-8-6-17(14-25)7-9-18/ h6-10,13,19H,4-5,11-12,15 -16,26H2,1H3/t19-/m1/s1; KWDNXNYGKOAJBG-LJQANCHMSA-N |
CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N( C2=O)Cc5ccc(cc5)C#N; CC#CCn1c(nc2n3ccnc3 N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5 ; CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C( =O)c12)N5CCC[C@@H](N)C5; CC#CCn1c2c(nc1N 3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N ; c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC# CC)=O)Cc4ccc(C#N)cc4 |
4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile |
| 8817 | 75N ZINC000584905092 |
2 | C26 H27 N9 O | InChI=1S/C26H27N9O/c1-3-4 -13-33-22-23(31-26(33)32- 12-7-8-18(27)15-32)34-14- 11-28-25(34)35(24(22)36)1 6-21-29-17(2)19-9-5-6-10- 20(19)30-21/h5-6,9-11,14, 18H,7-8,12-13,15-16,27H2, 1-2H3/t18-/m1/s1; MQXMHDINDWMFHK-GOSISDBHSA-N |
CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O )Cc5nc(c6ccccc6n5)C; CC#CCn1c2c(nc1N3CCC [C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6 n5)C; CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccc cc5n4)C(=O)c12)N6CCC[CH](N)C6; CC#CCn1c( nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12) N6CCC[C@@H](N)C6; C(#CCn5c2c(n1c(ncc1)N( C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C |
2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one |
| 8818 | 75O CHEMBL3986871 |
2 | C17 H16 Cl N3 O3 | InChI=1S/C17H16ClN3O3/c1- 21(2)15-5-4-9(16(20-15)24 -3)10-6-11-12(17(22)23)8- 19-14(11)7-13(10)18/h4-8, 19H,1-3H3,(H,22,23); MJHBRTGGZYSCHJ-UHFFFAOYSA-N |
n2cc(c3cc(c1c(nc(cc1)N(C)C)OC)c(cc23)Cl) C(O)=O; CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl) [nH]cc3C(=O)O; COc1nc(ccc1c2cc3c([nH]cc3 C(O)=O)cc2Cl)N(C)C |
6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid |
| 8819 | 75P CHEMBL4793474 ZINC000584905211 |
1 | C24 H38 N6 O2 | InChI=1S/C24H38N6O2/c1-31 -21-17-19-20(18-22(21)32- 16-9-25)27-24(30-14-7-8-1 5-30)28-23(19)26-10-3-2-4 -11-29-12-5-6-13-29/h17-1 8H,2-16,25H2,1H3,(H,26,27 ,28); UEDAXBZCRLISHC-UHFFFAOYSA-N |
c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCC CN4CCCC4; COc1cc2c(cc1OCCN)nc(nc2NCCCCCN 3CCCC3)N4CCCC4; COc1cc2c(NCCCCCN3CCCC3)n c(nc2cc1OCCN)N4CCCC4 |
7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine |
| 8820 | 75Q CHEMBL4065925 |
1 | C23 H24 Cl2 N4 O | InChI=1S/C23H24Cl2N4O/c1- 15-3-4-18(16(2)28-15)14-3 0-23-20(24)11-19(12-21(23 )25)17-5-6-27-22(13-17)29 -9-7-26-8-10-29/h3-6,11-1 3,26H,7-10,14H2,1-2H3; RMXRTRBIKXITFB-UHFFFAOYSA-N |
C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OC c4ccc(C)nc4C; Cc1ccc(c(n1)C)COc2c(cc(cc2 Cl)c3ccnc(c3)N4CCNCC4)Cl; Cc1ccc(COc2c(C l)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1 |
1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
| 8821 | 75R CHEMBL4081852 |
1 | C23 H24 Cl2 N4 O | InChI=1S/C23H24Cl2N4O/c1- 15-3-5-27-16(2)19(15)14-3 0-23-20(24)11-18(12-21(23 )25)17-4-6-28-22(13-17)29 -9-7-26-8-10-29/h3-6,11-1 3,26H,7-10,14H2,1-2H3; UBIXTVHUCALUIC-UHFFFAOYSA-N |
Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3) N4CCNCC4; C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c( c(c3)Cl)OCc4c(C)ccnc4C; Cc1ccnc(c1COc2c( cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C |
1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
| 8822 | 75S CHEMBL4083888 |
1 | C22 H22 Cl2 N4 O | InChI=1S/C22H22Cl2N4O/c1- 15-17(3-2-5-26-15)14-29-2 2-19(23)11-18(12-20(22)24 )16-4-6-27-21(13-16)28-9- 7-25-8-10-28/h2-6,11-13,2 5H,7-10,14H2,1H3; KDTZTRFMUYKFDT-UHFFFAOYSA-N |
C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OC c4cccnc4C; Cc1c(cccn1)COc2c(cc(cc2Cl)c3c cnc(c3)N4CCNCC4)Cl; Cc1ncccc1COc2c(Cl)cc (cc2Cl)c3ccnc(c3)N4CCNCC4 |
1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
| 8823 | 75T CHEMBL4101887 |
1 | C24 H26 N2 O | InChI=1S/C24H26N2O/c1-18- 23(6-3-13-26-18)17-27-24- 9-7-19(8-10-24)21-4-2-5-2 2(16-21)20-11-14-25-15-12 -20/h2-10,13,16,20,25H,11 -12,14-15,17H2,1H3; ABQOLQKFNLZDIM-UHFFFAOYSA-N |
Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC 4; Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNC C4; C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nc cc4)C |
2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine |
| 8824 | 75U CHEMBL1214598 DB13609 ZINC000019907652 |
27 | C22 H25 Br N2 O3 S | InChI=1S/C22H25BrN2O3S/c1 -5-28-22(27)20-18(13-29-1 4-9-7-6-8-10-14)25(4)17-1 1-16(23)21(26)15(19(17)20 )12-24(2)3/h6-11,26H,5,12 -13H2,1-4H3; KCFYEAOKVJSACF-UHFFFAOYSA-N |
CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C )CSc3ccccc3; c1(CN(C)C)c(O)c(cc2c1c(C(OC C)=O)c(n2C)CSc3ccccc3)Br; CCOC(=O)c1c(CS c2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13 |
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate; Arbidol; Umifenovir |
| 8825 | 75V DB07224 ZINC000014961470 |
1 | C15 H24 N2 O7 | InChI=1S/C15H24N2O7/c1-5- 7(3)9(12(18)16-8(4)14(20) 21)17-13(19)10-11(24-10)1 5(22)23-6-2/h7-11H,5-6H2, 1-4H3,(H,16,18)(H,17,19)( H,20,21)/t7-,8-,9-,10-,11 -/m0/s1; FCCIQOJEDMDETP-QHZLYTNSSA-N |
CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC) C(=O)N[CH](C)C(O)=O; CCC(C)C(C(=O)NC(C)C (=O)O)NC(=O)C1C(O1)C(=O)OCC; O=C(NC(C(=O )NC(C(=O)O)C)C(C)CC)C1OC1C(=O)OCC; CC[C@ H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O) [C@@H]1[C@H](O1)C(=O)OCC; CCOC(=O)[C@H]1 O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[ C@@H](C)C(O)=O |
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE; CA075; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ALANINE |
| 8826 | 75W | 1 | C6 H7 N3 O2 S | InChI=1S/C6H7N3O2S/c7-9-5 -1-3-6(4-2-5)12(8,10)11/h 1-4,7H,(H2,8,10,11)/b9-7+; UNIHIQDMSWDAQH-VQHVLOKHSA-N |
[H]/N=N/c1ccc(cc1)S(=O)(=O)N; N[S](=O)(= O)c1ccc(cc1)N=N; c1(S(=O)(=O)N)ccc(/N=N) cc1; c1cc(ccc1N=N)S(=O)(=O)N |
4-[(E)-diazenyl]benzene-1-sulfonamide |
| 8827 | 75X CHEMBL3110223 ZINC000103255608 |
2 | C19 H23 N5 O2 | InChI=1S/C19H23N5O2/c1-11 -13(8-5-9-14(11)25)16-21- 15-17(22-16)23-19(20)24-1 8(15)26-10-12-6-3-2-4-7-1 2/h5,8-9,12,25H,2-4,6-7,1 0H2,1H3,(H3,20,21,22,23,2 4); GTQOUNMUULYWFG-UHFFFAOYSA-N |
Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc 3n2; Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4 CCCCC4)N; n2c(OCC1CCCCC1)c4c(nc2N)nc(c3c ccc(O)c3C)n4 |
3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol |
| 8828 | 75Y | 1 | C12 H11 N3 O5 S | InChI=1S/C12H11N3O5S/c13- 21(19,20)9-3-1-8(2-4-9)14 -10(16)7-15-11(17)5-6-12( 15)18/h1-6H,7H2,(H,14,16) (H2,13,19,20); UXHVNEWXEIRLPY-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O) cc1; c1cc(ccc1NC(=O)CN2C(=O)C=CC2=O)S(=O )(=O)N |
2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide |
| 8829 | 75Z | 1 | C24 H19 F N6 O3 | InChI=1S/C24H19FN6O3/c25- 16-4-1-13(2-5-16)15-9-17( 22(33)20(32)11-15)24(34)2 6-8-7-21-29-23(31-30-21)1 4-3-6-18-19(10-14)28-12-2 7-18/h1-6,9-12,32-33H,7-8 H2,(H,26,34)(H,27,28)(H,2 9,30,31); JTVOGMMEJFMJHA-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c (nn3)c4ccc5c(c4)nc[nH]5)F; c4(cc(C(NCCc3 nc(c1ccc2c(c1)ncn2)nn3)=O)c(O)c(c4)O)c5c cc(cc5)F; Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(n n2)c3ccc4[nH]cnc4c3)c5ccc(F)cc5 |
N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide; N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide |
| 8830 | 760 CHEMBL215344 DB03672 ZINC000003871299 |
1 | C20 H20 N2 | InChI=1S/C20H20N2/c1-2-8- 15(9-3-1)14-21-20-16-10-4 -6-12-18(16)22-19-13-7-5- 11-17(19)20/h1-4,6,8-10,1 2H,5,7,11,13-14H2,(H,21,2 2); JYJAEHAURXXPSD-UHFFFAOYSA-N |
c1ccc(cc1)CNc2c3ccccc3nc4c2CCCC4; C1CCc2 c(C1)nc3ccccc3c2NCc4ccccc4; n1c4c(c(c2c1 cccc2)NCc3ccccc3)CCCC4 |
9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE; 9-N-PHENYLMETHYLAMINO-TACRINE |
| 8831 | 761 CHEMBL383570 DB01734 ZINC000002007904 |
1 | C13 H9 N O5 | InChI=1S/C13H9NO5/c15-11( 13(18)19)14-10-6-8-4-2-1- 3-7(8)5-9(10)12(16)17/h1- 6H,(H,14,15)(H,16,17)(H,1 8,19); DQBLKSRRWDWNKQ-UHFFFAOYSA-N |
OC(=O)C(=O)Nc1cc2ccccc2cc1C(O)=O; c1ccc2 cc(c(cc2c1)C(=O)O)NC(=O)C(=O)O; O=C(O)C( =O)Nc2c(cc1c(cccc1)c2)C(=O)O |
3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID |
| 8832 | 762 DB02366 ZINC000005974814 |
3 | C20 H15 Cl N4 O | InChI=1S/C20H15ClN4O/c21- 15-10-17-16(9-14(15)19(22 )23)24-20(25-17)13-8-4-7- 12(18(13)26)11-5-2-1-3-6- 11/h1-10,26H,(H3,22,23)(H ,24,25); RPGVMAPDADAHPV-UHFFFAOYSA-N |
NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3 [O-])c4ccccc4; c1ccc(cc1)c2cccc(c2[O-])c 3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl; [O-]c4 c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)\C(=[ NH2+])N |
3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE; CRA_10762 |
| 8833 | 763 | 1 | C24 H22 F N3 O4 | InChI=1S/C24H22FN3O4/c25- 19-4-2-16(3-5-19)18-12-20 (23(30)22(29)13-18)24(31) 27-8-1-11-32-15-28-10-7-1 7-14-26-9-6-21(17)28/h2-7 ,9-10,12-14,29-30H,1,8,11 ,15H2,(H,27,31); RWYTVUVWQHASIX-UHFFFAOYSA-N |
Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4 ccc(F)cc4; c3c(C(NCCCOCn1c2c(cc1)cncc2)= O)c(O)c(O)cc3c4ccc(cc4)F; c1cc(ccc1c2cc( c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccnc4)F |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide; 4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide |
| 8834 | 765 | 4 | C16 H24 N7 O5 | InChI=1S/C16H23N7O5/c17-8 (16(26)27)1-2-23(3-4-23)5 -9-11(24)12(25)15(28-9)22 -7-21-10-13(18)19-6-20-14 (10)22/h6-9,11-12,15,24-2 5H,1-5,17H2,(H2-,18,19,20 ,26,27)/p+1/t8-,9+,11+,12 +,15+/m0/s1; RSBBIDHMRYRIDJ-OPYVMVOTSA-O |
N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H]( O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O; c1nc (c2c(n1)n(cn2)C3C(C(C(O3)C[N+]4(CC4)CCC( C(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3 [C@@H]([C@@H]([C@H](O3)C[N+]4(CC4)CC[C@@ H](C(=O)O)N)O)O)N; C(CC(C(O)=O)N)[N+]4(C C1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4; N[C H](CC[N+]1(CC1)C[CH]2O[CH]([CH](O)[CH]2O )n3cnc4c(N)ncnc34)C(O)=O |
5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine |
| 8835 | 766 | 1 | C24 H21 F N2 O3 S | InChI=1S/C24H21FN2O3S/c25 -18-6-4-15(5-7-18)16-12-2 0(23(29)21(28)13-16)24(30 )27-9-2-1-3-19-11-17-14-2 6-10-8-22(17)31-19/h4-8,1 0-14,28-29H,1-3,9H2,(H,27 ,30); XWFQNEQLXCLGOK-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4 cnccc4s3)F; Oc1cc(cc(c1O)C(=O)NCCCCc2sc3 ccncc3c2)c4ccc(F)cc4; N(CCCCc1sc2c(c1)cn cc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O |
5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide; 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide |
| 8836 | 767 CHEMBL5419693 ZINC000584905106 |
2 | C17 H27 N5 O2 | InChI=1S/C17H27N5O2/c1-21 (2)9-7-8-18-17-19-13-11-1 5(24-6)14(23-5)10-12(13)1 6(20-17)22(3)4/h10-11H,7- 9H2,1-6H3,(H,18,19,20); OGNSGOBRJCYTGK-UHFFFAOYSA-N |
COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC; CN (C)CCCNc1nc2cc(c(cc2c(n1)N(C)C)OC)OC |
N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine |
| 8837 | 768 | 1 | C23 H28 Cl2 N4 O2 | InChI=1S/C23H28Cl2N4O2/c2 4-17-8-9-22(19(25)14-17)3 1-16-18(30)15-29-21-7-3-2 -6-20(21)28(23(29)26)13-1 2-27-10-4-1-5-11-27/h2-3, 6-9,14,18,26,30H,1,4-5,10 -13,15-16H2/b26-23+/t18-/ m1/s1; QMRFKZWWZBZQKJ-MVXIZWJUSA-N |
O[C@@H](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3C CCCC3)c4ccccc24; [H]N=C1N(c2ccccc2N1CC(C Oc3ccc(cc3Cl)Cl)O)CCN4CCCCC4; O[CH](COc1 ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4cccc c24; Clc4ccc(OCC(O)CN1c3ccccc3N(C1=[N@H] )CCN2CCCCC2)c(Cl)c4; [H]/N=C/1\N(c2ccccc 2N1C[C@H](COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4 |
(2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol; 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol |
| 8838 | 769 | 1 | C25 H22 F N3 O3 | InChI=1S/C25H22FN3O3/c26- 20-6-4-17(5-7-20)19-14-21 (24(31)23(30)15-19)25(32) 28-10-2-1-3-12-29-13-9-18 -16-27-11-8-22(18)29/h1,3 -9,11,13-16,30-31H,2,10,1 2H2,(H,28,32)/b3-1+; MYCHLIVPJDYHPD-HNQUOIGGSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC/C=C/Cn 3ccc4c3ccnc4)F; c4c(c1cc(c(O)c(c1)O)C(NC C\C=C\Cn2c3c(cc2)cncc3)=O)ccc(c4)F; c1cc (ccc1c2cc(c(c(c2)O)O)C(=O)NCCC=CCn3ccc4c 3ccnc4)F; Oc1cc(cc(c1O)C(=O)NCCC=CCn2ccc 3cnccc23)c4ccc(F)cc4; Oc1cc(cc(c1O)C(=O) NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide; 4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide |
| 8839 | 76A CHEMBL438485 |
1 | C29 H27 N3 O3 | InChI=1S/C29H27N3O3/c33-2 3-10-5-18(6-11-23)17-1-3- 19(4-2-17)27-26-16-21-15- 20(7-14-25(21)28(26)32-31 -27)29(35)30-22-8-12-24(3 4)13-9-22/h1-7,10-11,14-1 5,22,24,33-34H,8-9,12-13, 16H2,(H,30,35)(H,31,32)/t 22-,24-; VKPCXCHYSBVEMW-HCGLCNNCSA-N |
O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5 ccc(c4ccc(O)cc4)cc5)C6; c1cc(ccc1c2ccc(c c2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6C CC(CC6)O; O[CH]1CC[CH](CC1)NC(=O)c2ccc3c (Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2; O [C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[n H]nc4c5ccc(cc5)c6ccc(O)cc6)c2 |
3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE; 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE |
| 8840 | 76B | 1 | C23 H20 F N5 O3 | InChI=1S/C23H20FN5O3/c1-1 3-10-15(6-8-25-13)22-27-2 0(28-29-22)7-9-26-23(32)1 8-11-16(12-19(30)21(18)31 )14-2-4-17(24)5-3-14/h2-6 ,8,10-12,30-31H,7,9H2,1H3 ,(H,26,32)(H,27,28,29); ZQNYOBSVRHHBCA-UHFFFAOYSA-N |
n4c(c1ccnc(c1)C)nc(CCNC(c2c(O)c(O)cc(c2) c3ccc(cc3)F)=O)n4; Cc1cc(ccn1)c2nc([nH]n 2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F; Cc1 cc(ccn1)c2n[nH]c(CCNC(=O)c3cc(cc(O)c3O)c 4ccc(F)cc4)n2 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide; 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| 8841 | 76C CHEMBL3909674 ZINC000220855860 |
2 | C21 H17 Cl F N9 O | InChI=1S/C21H17ClFN9O/c1- 9-13(23)7-27-8-15(9)32-19 (29-14-5-3-4-12(22)16(14) 20(32)33)10(2)28-18-11(6- 24)17(25)30-21(26)31-18/h 3-5,7-8,10H,1-2H3,(H5,25, 26,28,30,31)/t10-/m0/s1; UISOZEPWNXYPCK-JTQLQIEISA-N |
C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl) c3C(=O)N2c4cncc(F)c4C; Cc1c(cncc1F)N2C(= O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C #N; Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[ C@H](C)Nc4c(c(nc(n4)N)N)C#N; C[CH](Nc1nc (N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4c ncc(F)c4C |
2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
| 8842 | 76D CHEMBL3400905 ZINC000000156213 |
1 | C16 H24 O2 | InChI=1S/C16H24O2/c1-9(2) 12-7-13(10(3)4)15(16(17)1 8)14(8-12)11(5)6/h7-11H,1 -6H3,(H,17,18); ULVHAZFBJJXIDO-UHFFFAOYSA-N |
O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C; CC(C) c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C; CC(C)c1c c(c(c(c1)C(C)C)C(=O)O)C(C)C |
2,4,6-tri(propan-2-yl)benzoic acid; 2,4,6-triisopropylbenzoic acid |
| 8843 | 76E CHEMBL5205826 ZINC000263620260 |
3 | C23 H17 Cl F4 N2 O4 S | InChI=1S/C23H17ClF4N2O4S/ c24-18-5-2-6-19(25)21(18) 22(31)29-16-7-8-20-14(11- 16)13-30(9-10-34-20)35(32 ,33)17-4-1-3-15(12-17)23( 26,27)28/h1-8,11-12H,9-10 ,13H2,(H,29,31); BCCOZQIHZZQJIS-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)N2CCOc3ccc(cc3C2)NC( =O)c4c(cccc4Cl)F)C(F)(F)F; Fc1cccc(Cl)c1 C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc (c4)C(F)(F)F |
2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE |
| 8844 | 76F | 32 | C41 H76 N O8 P | InChI=1S/C41H76NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-33-40(43)47 -37-39(38-49-51(45,46)48- 36-35-42)50-41(44)34-32-3 0-28-26-24-22-20-18-16-14 -12-10-8-6-4-2/h12-15,18, 20,39H,3-11,16-17,19,21-3 8,42H2,1-2H3,(H,45,46)/b1 4-12?,15-13+,20-18?/t39-/ m1/s1; SUGLKZVXTGKYMP-QNGDKYGQSA-N |
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC N)OC(=O)CCCCCCCC=CCC=CCCCCC; CCCCCC/C=C/ CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC( =O)CCCCCCCC=CCC=CCCCCC; NCCOP(O)(=O)OCC( COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCC C/C=C\C\C=C\CCCCC; CCCCCCC=CCCCCCCCCCC(= O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC =CCC=CCCCCC; CCCCCC\C=C\CCCCCCCCCC(=O)OC [C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C /C/C=C/CCCCC |
(7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate; DOPE |
| 8845 | 76G | 1 | C24 H21 F N2 O3 S | InChI=1S/C24H21FN2O3S/c25 -18-6-4-15(5-7-18)17-12-2 0(23(29)21(28)13-17)24(30 )27-9-2-1-3-19-11-16-8-10 -26-14-22(16)31-19/h4-8,1 0-14,28-29H,1-3,9H2,(H,27 ,30); XMHHXGQAUPXIKY-UHFFFAOYSA-N |
N(CCCCc2cc1c(cncc1)s2)C(c3c(c(cc(c3)c4cc c(cc4)F)O)O)=O; c1cc(ccc1c2cc(c(c(c2)O)O )C(=O)NCCCCc3cc4ccncc4s3)F; Oc1cc(cc(c1O )C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide; 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide |
| 8846 | 76H | 1 | C18 H31 N7 O5 | InChI=1S/C18H29N7O5/c1-2- 5-21-9(3-4-10(19)18(28)29 )6-11-13(26)14(27)17(30-1 1)25-8-24-12-15(20)22-7-2 3-16(12)25/h7-11,13-14,17 ,21,26-27H,2-6,19H2,1H3,( H,28,29)(H2,20,22,23)/p+2 /t9-,10+,11+,13+,14+,17+/ m0/s1; ZDIZXAAADLAUDS-BRZDOZMNSA-P |
CCC[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+])C[ C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc 3N)O)O; CCC[NH2+][CH](CC[CH]([NH3+])C(O) =O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n cnc23; CCC[NH2+][C@@H](CC[C@@H]([NH3+])C (O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c nc3c(N)ncnc23; CCC[NH2+]C(CCC(C(=O)O)[NH 3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-propyl-azanium |
| 8847 | 76I | 4 | C5 H11 N O4 | InChI=1S/C5H11NO4/c1-3(2) 6(10)4(7)5(8)9/h3-4,7,10H ,1-2H3,(H,8,9)/t4-/m0/s1; SAXCDYFGYFOTMB-BYPYZUCNSA-N |
CC(C)N(C(C(=O)O)O)O; CC(C)N(O)[CH](O)C(O )=O; CC(C)N(O)[C@@H](O)C(O)=O; CC(C)N([C @H](C(=O)O)O)O |
(2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid; 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate; (2S)-2-Hydroxy-2-[hydroxy(propan-2-yl)amino]acetic acid; 87438397 |
| 8848 | 76J | 2 | C20 H35 N7 O5 | InChI=1S/C20H33N7O5/c1-2- 3-4-7-23-11(5-6-12(21)20( 30)31)8-13-15(28)16(29)19 (32-13)27-10-26-14-17(22) 24-9-25-18(14)27/h9-13,15 -16,19,23,28-29H,2-8,21H2 ,1H3,(H,30,31)(H2,22,24,2 5)/p+2/t11-,12-,13+,15+,1 6+,19+/m0/s1; RFJREUSTWBSNNC-OAVPVUAOSA-P |
CCCCC[NH2+][C@@H](CC[C@@H](C(=O)O)[NH3+] )C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n cnc3N)O)O; CCCCC[NH2+]C(CCC(C(=O)O)[NH3+ ])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CCCCC[ NH2+][C@@H](CC[C@H]([NH3+])C(O)=O)C[C@H] 1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2 3; CCCCC[NH2+][CH](CC[CH]([NH3+])C(O)=O) C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc 23 |
[(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium |
| 8849 | 76K | 1 | C18 H31 N7 O6 | InChI=1S/C18H29N7O6/c19-1 0(18(29)30)3-2-9(21-4-1-5 -26)6-11-13(27)14(28)17(3 1-11)25-8-24-12-15(20)22- 7-23-16(12)25/h7-11,13-14 ,17,21,26-28H,1-6,19H2,(H ,29,30)(H2,20,22,23)/p+2/ t9-,10+,11+,13+,14+,17+/m 0/s1; UXRCPBKKSMEZKD-BRZDOZMNSA-P |
Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH]( [NH3+])C(O)=O)[NH2+]CCCO)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@H](CC[ C@@H]([NH3+])C(O)=O)[NH2+]CCCO)[C@@H](O) [C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC (CCC(C(=O)O)[NH3+])[NH2+]CCCO)O)O)N; c1n c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H] (O3)C[C@H](CC[C@H](C(=O)O)[NH3+])[NH2+]C CCO)O)O)N |
[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)azanium |
| 8850 | 76L | 1 | C18 H31 N7 O6 | InChI=1S/C18H29N7O6/c1-8( 26)5-21-9(2-3-10(19)18(29 )30)4-11-13(27)14(28)17(3 1-11)25-7-24-12-15(20)22- 6-23-16(12)25/h6-11,13-14 ,17,21,26-28H,2-5,19H2,1H 3,(H,29,30)(H2,20,22,23)/ p+2/t8-,9+,10-,11-,13-,14 -,17-/m1/s1; OTZLYSCRIUWVSV-LZABMDAUSA-P |
CC(C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O 1)n2cnc3c2ncnc3N)O)O)O; C[C@H](C[NH2+][C @@H](CC[C@H](C(=O)O)[NH3+])C[C@@H]1[C@H] ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O; C [CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O) C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc 23; C[C@@H](O)C[NH2+][C@@H](CC[C@@H]([NH 3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2cnc3c(N)ncnc23 |
[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium |
| 8851 | 76M | 1 | C19 H33 N7 O5 | InChI=1S/C19H31N7O5/c1-9( 2)6-22-10(3-4-11(20)19(29 )30)5-12-14(27)15(28)18(3 1-12)26-8-25-13-16(21)23- 7-24-17(13)26/h7-12,14-15 ,18,22,27-28H,3-6,20H2,1- 2H3,(H,29,30)(H2,21,23,24 )/p+2/t10-,11+,12+,14+,15 +,18+/m0/s1; JFKLCPCUECHESR-SNDYUSLUSA-P |
CC(C)C[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+] )C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n cnc3N)O)O; CC(C)C[NH2+]C(CCC(C(=O)O)[NH3 +])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CC(C) C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O [CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC( C)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N) ncnc23 |
[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium |
| 8852 | 76N | 1 | C23 H29 N O6 | InChI=1S/C23H29NO6/c1-11- 6-7-12-4-2-3-5-13(12)16(1 1)19(27)17-18(26)14(10-24 -22(17)28)23(29)9-8-15(25 )20-21(23)30-20/h6-7,10-1 3,15-16,20-21,25,29H,2-5, 8-9H2,1H3,(H2,24,26,28)/t 11-,12+,13+,15+,16+,20+,2 1+,23-/m1/s1; RUSZWMAQLWKYIG-NCQRFLIRSA-N |
CC1C=CC2CCCCC2C1C(=O)C3=C(C(=CNC3=O)C4(C CC(C5C4O5)O)O)O; C[C@@H]1C=C[C@@H]2CCCC[ C@@H]2[C@H]1C(=O)C3=C(C(=CNC3=O)[C@@]4(C C[C@@H]([C@H]5[C@@H]4O5)O)O)O; C[C@@H]1C =C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(O)C( =CNC3=O)[C@]4(O)CC[C@H](O)[C@@H]5O[C@H]4 5; C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C (O)C(=CNC3=O)[C]4(O)CC[CH](O)[CH]5O[CH]4 5 |
3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one |
| 8853 | 76O | 1 | C22 H31 N7 O5 | InChI=1S/C22H29N7O5/c23-1 4(22(32)33)7-6-13(25-9-12 -4-2-1-3-5-12)8-15-17(30) 18(31)21(34-15)29-11-28-1 6-19(24)26-10-27-20(16)29 /h1-5,10-11,13-15,17-18,2 1,25,30-31H,6-9,23H2,(H,3 2,33)(H2,24,26,27)/p+2/t1 3-,14+,15-,17-,18-,21-/m1 /s1; FIOIMCLLFNYJFV-ZGTZEGHKSA-P |
c1ccc(cc1)C[NH2+]C(CCC(C(=O)O)[NH3+])CC2 C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)C [NH2+][C@H](CC[C@@H](C(=O)O)[NH3+])C[C@@ H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N) O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC [CH]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[CH]( O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]( C[C@@H](CC[C@H]([NH3+])C(O)=O)[NH2+]Cc4c cccc4)[C@@H](O)[C@H]3O |
[(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium |
| 8854 | 76P CHEMBL4079234 |
4 | C16 H20 N4 O3 | InChI=1S/C16H20N4O3/c1-19 (2)11-3-6-13(7-4-11)23-16 -14-9-12(20(21)22)5-8-15( 14)17-10-18-16/h5,8-11,13 H,3-4,6-7H2,1-2H3/t11-,13 -; UCYLWJABRYZSHN-AULYBMBSSA-N |
CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O) [O-]; CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(c c23)[N+]([O-])=O; CN(C)[C@H]1CC[C@@H](CC 1)Oc2ncnc3ccc(cc23)[N+]([O-])=O |
~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine |
| 8855 | 76Q CHEMBL4094657 |
4 | C27 H29 N3 O | InChI=1S/C27H29N3O/c1-18- 10-19(2)12-21(11-18)26-17 -30-27-8-7-20(22-13-23(31 )16-29-15-22)14-25(27)24( 26)6-4-5-9-28-3/h7-8,10-1 7,28,31H,4-6,9H2,1-3H3; XXIAQHKXGSSEJL-UHFFFAOYSA-N |
Cc1cc(cc(c1)c2cnc3ccc(cc3c2CCCCNC)c4cc(c nc4)O)C; CNCCCCc1c(cnc2ccc(cc12)c3cncc(O )c3)c4cc(C)cc(C)c4 |
5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol |
| 8856 | 76R | 5 | C36 H36 Mn N4 O8 | InChI=1S/C36H38N4O8.Mn/c1 -17-21(5-9-33(41)42)29-14 -27-19(3)22(6-10-34(43)44 )30(39-27)15-28-20(4)24(8 -12-36(47)48)32(40-28)16- 31-23(7-11-35(45)46)18(2) 26(38-31)13-25(17)37-29;/ h13-16H,5-12H2,1-4H3,(H6, 37,38,39,40,41,42,43,44,4 5,46,47,48);/q;+2/p-2/b25 -13-,26-13-,27-14-,28-15- ,29-14-,30-15-,31-16-,32- 16-;; OOLOFMBJOQKFOW-RGGAHWMASA-L |
CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1= N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)= O)c3C)C(=C6CCC(O)=O)C)C; Cc1c2n3c(c1CCC( =O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6 C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O) O)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=Cc3n4[ Mn][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC (=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C; O C(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C= 3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O) O)C)C=C7C(=C8CCC(O)=O)C |
[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese; Manganese-Coproporphyrin III |
| 8857 | 76S | 1 | C22 H18 F N5 O3 | InChI=1S/C22H18FN5O3/c23- 16-3-1-13(2-4-16)15-11-17 (20(30)18(29)12-15)22(31) 25-10-7-19-26-21(28-27-19 )14-5-8-24-9-6-14/h1-6,8- 9,11-12,29-30H,7,10H2,(H, 25,31)(H,26,27,28); OLQVMQHZBKHZRY-UHFFFAOYSA-N |
c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc 3c4ccc(cc4)F; c1cc(ccc1c2cc(c(c(c2)O)O)C (=O)NCCc3[nH]c(nn3)c4ccncc4)F; Oc1cc(cc( c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F )cc4 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide; 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| 8858 | 76T | 1 | C28 H23 F N4 O3 | InChI=1S/C28H23FN4O3/c29- 22-6-4-19(5-7-22)20-12-24 (27(35)26(34)13-20)28(36) 31-15-18-3-1-2-17(10-18)1 4-30-23-8-9-25-21(11-23)1 6-32-33-25/h1-13,16,30,34 -35H,14-15H2,(H,31,36)(H, 32,33); XPYHTFSFVXFLFG-UHFFFAOYSA-N |
C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O )cc(c4)c5ccc(cc5)F)O)=O; Oc1cc(cc(c1O)C( =O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc( F)cc5; c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c 3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide; 4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide |
| 8859 | 76U | 1 | C13 H20 F N2 O7 P | InChI=1S/C13H20FN2O7P/c1- 8-13(19)11(6-16-10(4-14)2 -3-12(17)18)9(5-15-8)7-23 -24(20,21)22/h5,10,16,19H ,2-4,6-7H2,1H3,(H,17,18)( H2,20,21,22)/t10-/m0/s1; QWMIOBWBDTXOII-JTQLQIEISA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O) =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC (=O)O)CF)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[ C@@H](CCC(=O)O)CF)O; Cc1ncc(CO[P](O)(O)= O)c(CN[CH](CF)CCC(O)=O)c1O; c1(c(c(c(C)n c1)O)CNC(CF)CCC(O)=O)COP(O)(O)=O |
(4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| 8860 | 76V CHEMBL1230547 DB07225 ZINC000014961474 |
1 | C18 H30 N2 O7 | InChI=1S/C18H30N2O7/c1-6- 9(4)11(15(21)20-12(17(23) 24)10(5)7-2)19-16(22)13-1 4(27-13)18(25)26-8-3/h9-1 4H,6-8H2,1-5H3,(H,19,22)( H,20,21)(H,23,24)/t9-,10- ,11-,12-,13-,14-/m0/s1; CFABOFMUPCWOPC-LHEWDLALSA-N |
CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC) C(=O)N[CH]([CH](C)CC)C(O)=O; CCOC(=O)[C@ H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O )N[C@@H]([C@@H](C)CC)C(O)=O; CC[C@H](C)[ C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC (=O)[C@@H]1[C@H](O1)C(=O)OCC; O=C(NC(C(= O)NC(C(=O)O)C(C)CC)C(C)CC)C1OC1C(=O)OCC; CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C1C (O1)C(=O)OCC |
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE; CA076; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE |
| 8861 | 76X ZINC000019074690 |
1 | C5 H7 N3 | InChI=1S/C5H7N3/c6-4-2-1- 3-8-5(4)7/h1-3H,6H2,(H2,7 ,8); ZZYXNRREDYWPLN-UHFFFAOYSA-N |
c1cc(c(nc1)N)N; Nc1cccnc1N | pyridine-2,3-diamine |
| 8862 | 76Y CHEMBL1441956 ZINC000000259669 |
3 | C12 H11 Cl N2 O | InChI=1S/C12H11ClN2O/c13- 10-5-2-1-4-9(10)8-15-7-3- 6-11(15)12(14)16/h1-7H,8H 2,(H2,14,16); FNWQVYIDFQBAEE-UHFFFAOYSA-N |
NC(=O)c1cccn1Cc2ccccc2Cl; c1ccc(c(c1)Cn2 cccc2C(=O)N)Cl |
1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide |
| 8863 | 76Z CHEMBL3692359 ZINC000205786858 |
2 | C17 H17 N3 O3 | InChI=1S/C17H17N3O3/c1-17 (2,22)6-5-11-3-4-14-12(9- 11)16-19-13(15(18)21)10-2 0(16)7-8-23-14/h3-4,9-10, 22H,7-8H2,1-2H3,(H2,18,21 ); CMHKURIYUXPNNR-UHFFFAOYSA-N |
CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N )O; CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N )=O |
10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide |
| 8864 | 770 DB07226 ZINC000016052724 |
1 | C21 H12 Cl N3 O3 | InChI=1S/C21H12ClN3O3/c22 -14-4-2-1-3-11(14)12-8-16 -17(19-18(12)20(27)25-21( 19)28)13-7-10(23-9-26)5-6 -15(13)24-16/h1-9,24H,(H, 23,26)(H,25,27,28); JWZVNUNTFNELHL-UHFFFAOYSA-N |
c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5 c2C(=O)NC5=O)Cl; Clc1ccccc1c4c5c(c3c2cc( ccc2nc3c4)NC=O)C(=O)NC5=O; Clc1ccccc1c2c c3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25 |
N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE |
| 8865 | 771 CHEMBL180105 ZINC000014953411 |
1 | C23 H26 N4 O4 S | InChI=1S/C23H26N4O4S/c1-3 0-21-12-18(14-26-19-10-8- 17(9-11-19)23(24)25)20(27 -32(2,28)29)13-22(21)31-1 5-16-6-4-3-5-7-16/h3-13,2 6-27H,14-15H2,1-2H3,(H3,2 4,25); CRFICMUDNBIMKL-UHFFFAOYSA-N |
O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc (C(=[N@H])N)cc3)C; COc1cc(CNc2ccc(cc2)C( N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3; COc1 cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(c c3)C(=N)N |
4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE |
| 8866 | 772 CHEMBL149603 DB02762 ZINC000002047565 |
1 | C10 H7 N2 O4 P | InChI=1S/C10H7N2O4P/c11-6 -8-5-4-7-2-1-3-9(10(7)12- 8)16-17(13,14)15/h1-5H,(H 2,13,14,15); NQLPTOOPFMPCHQ-UHFFFAOYSA-N |
O=P(O)(O)Oc1cccc2ccc(C#N)nc12; O[P](O)(= O)Oc1cccc2ccc(nc12)C#N; c1cc2ccc(nc2c(c1 )OP(=O)(O)O)C#N |
2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE; RU79072 |
| 8867 | 773 ZINC000009574816 |
0 | C42 H59 N3 O10 | InChI=1S/C42H59N3O10/c1-1 1-32-42(8)36(44-40(50)55- 42)25(4)33(46)23(2)21-41( 7,51-18-14-15-28-20-29-16 -12-13-17-30(29)43-22-28) 37(26(5)34(47)27(6)38(49) 53-32)54-39-35(48)31(45(9 )10)19-24(3)52-39/h12-17, 20,22-27,31-32,35-37,39,4 8H,11,18-19,21H2,1-10H3,( H,44,50)/b15-14+/t23-,24- ,25+,26+,27-,31+,32-,35-, 36-,37-,39+,41-,42-/m1/s1; PENDGIOBPJLVBT-ONLVEXIXSA-N |
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H] (C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1) C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C) C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O 2)C; CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(= O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=C c4cc5ccccc5nc4)C)C)NC(=O)O2)C; CC[C@H]1O C(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H] 2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C) (C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@ ]13C)OC\C=C\c4cnc5ccccc5c4; O=C4C(C(OC1O C(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2 )(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4 C)CC)C)C; CC[CH]1OC(=O)[CH](C)C(=O)[CH]( C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C) [C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[ C]13C)OCC=Cc4cnc5ccccc5c4 |
CETHROMYCIN; ABT-773 |
| 8868 | 774 CHEMBL4086137 ZINC000584905075 |
2 | C12 H10 N2 O2 S | InChI=1S/C12H10N2O2S/c13- 12(15)8-1-2-9-10(14-8)11- 7(3-5-16-9)4-6-17-11/h1-2 ,4,6H,3,5H2,(H2,13,15); JQCNDFJWLIDNDO-UHFFFAOYSA-N |
c1cc(nc-2c1OCCc3c2scc3)C(=O)N; NC(=O)c1c cc2OCCc3ccsc3c2n1 |
6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide |
| 8869 | 775 CHEMBL3617094 ZINC000473249395 |
2 | C17 H16 Cl N5 O | InChI=1S/C17H16ClN5O/c1-2 -3-13-8-15(24)23-17(21-13 )14(9-19)16(22-23)20-10-1 1-4-6-12(18)7-5-11/h4-8,2 1H,2-3,10H2,1H3,(H,20,22); WMUCQGGTSRVMIG-UHFFFAOYSA-N |
CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2 N1; CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)C l)C#N)N1; CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)N Cc3ccc(Cl)cc3 |
2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 8870 | 777 | 1 | C12 H19 N6 O7 P | InChI=1S/C12H19N6O7P/c1-2 -15-26(22,23)24-3-5-7(19) 8(20)11(25-5)18-4-14-6-9( 18)16-12(13)17-10(6)21/h4 -5,7-8,11,19-20H,2-3H2,1H 3,(H2,15,22,23)(H3,13,16, 17,21)/t5-,7-,8-,11-/m1/s 1; BTIPXEHUJHIGFX-IOSLPCCCSA-N |
CCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3= O)N)O)O; CCNP(=O)(O)OC[C@@H]1[C@H]([C@H] ([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O; CCN[ P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn c3C(=O)N=C(N)Nc23; CCN[P](O)(=O)OC[C@H]1 O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N )Nc23 |
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid; D-Trp-G |
| 8871 | 778 CHEMBL279433 DB07227 ZINC000053070632 |
8 | C22 H20 Cl N5 O | InChI=1S/C22H20ClN5O/c23- 19-2-1-3-20(10-19)28-9-8- 26(15-22(28)29)14-21-12-2 5-16-27(21)13-18-6-4-17(1 1-24)5-7-18/h1-7,10,12,16 H,8-9,13-15H2; JNUGFGAVPBYSHF-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc (cc4)C#N; c1cc(cc(c1)Cl)N2CC[N@@](CC2=O) Cc3cncn3Cc4ccc(cc4)C#N; Clc1cccc(c1)N2CC N(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N; N#Cc1ccc (cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)C C4 |
4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE; L-778,123 |
| 8872 | 779 CHEMBL3354255 ZINC000140718929 |
2 | C26 H39 N5 O2 | InChI=1S/C26H39N5O2/c1-31 -23(32)26(30-24(31)27,16- 15-19-9-4-2-5-10-19)18-20 -11-8-14-22(17-20)29-25(3 3)28-21-12-6-3-7-13-21/h3 ,6-7,12-13,19-20,22H,2,4- 5,8-11,14-18H2,1H3,(H2,27 ,30)(H2,28,29,33)/t20-,22 +,26+/m0/s1; CVMRAJSOLFSMNH-UNIVCBNLSA-N |
CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)N C(=O)Nc4ccccc4; CN1C(=N)N[C@](CCC2CCCCC2 )(C[C@H]3CCC[C@H](C3)NC(=O)Nc4ccccc4)C1= O; O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)Nc2c cccc2)C3)CCC4CCCCC4)C; [H]/N=C/1\N[C@](C (=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)N C(=O)Nc4ccccc4; CN1C(=N)N[C](CCC2CCCCC2) (C[CH]3CCC[CH](C3)NC(=O)Nc4ccccc4)C1=O |
1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea |
| 8873 | 77A DB07228 ZINC000014958152 |
1 | C17 H22 Cl N5 O3 | InChI=1S/C17H22ClN5O3/c1- 11(10-23(2)3)26-16-9-19-8 -15(21-16)22-17(24)20-13- 7-12(18)5-6-14(13)25-4/h5 -9,11H,10H2,1-4H3,(H2,20, 21,22,24)/t11-/m0/s1; GIAYFZLMPSVQDV-NSHDSACASA-N |
COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[C@@H](C)CN (C)C)n2; CC(CN(C)C)Oc1cncc(n1)NC(=O)Nc2c c(ccc2OC)Cl; Clc1cc(c(OC)cc1)NC(=O)Nc2nc (OC(CN(C)C)C)cnc2; C[C@@H](CN(C)C)Oc1cnc c(n1)NC(=O)Nc2cc(ccc2OC)Cl; COc1ccc(Cl)c c1NC(=O)Nc2cncc(O[CH](C)CN(C)C)n2 |
1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA |
| 8874 | 77B ZINC000014961499 |
1 | C29 H35 N3 O6 | InChI=1S/C29H35N3O6/c1-3- 19(2)23(31-27(34)25-24(38 -25)26(33)30-17-20-11-6-4 -7-12-20)28(35)32-16-10-1 5-22(32)29(36)37-18-21-13 -8-5-9-14-21/h4-9,11-14,1 9,22-25H,3,10,15-18H2,1-2 H3,(H,30,33)(H,31,34)/t19 -,22-,23-,24-,25-/m0/s1; NFVQITLYIOBLMG-WIGBTLJFSA-N |
O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C )CC)C4OC4C(=O)NCc3ccccc3; CCC(C)C(C(=O)N 1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O) NCc4ccccc4; CC[C@H](C)[C@@H](C(=O)N1CCC[ C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H]( O3)C(=O)NCc4ccccc4; CC[C@H](C)[C@H](NC(= O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3C CC[C@H]3C(=O)OCc4ccccc4; CC[CH](C)[CH](N C(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3C CC[CH]3C(=O)OCc4ccccc4 |
BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE; CA077; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER |
| 8875 | 77C CHEMBL3928407 ZINC000220883766 |
1 | C22 H17 Cl F N9 O | InChI=1S/C22H17ClFN9O/c23 -13-5-6-14(24)17-15(13)21 (34)33(11-2-1-7-28-9-11)2 0(30-17)16(10-3-4-10)29-1 9-12(8-25)18(26)31-22(27) 32-19/h1-2,5-7,9-10,16H,3 -4H2,(H5,26,27,29,31,32)/ t16-/m0/s1; XDSXYMOZKDUASY-INIZCTEOSA-N |
Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F) ccc(Cl)c4C(=O)N3c5cccnc5)n1; C4(=O)c1c(c (ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N )N)N4c5cccnc5; c1cc(cnc1)N2C(=O)c3c(ccc( c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F )Cl; Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c (F)ccc(Cl)c4C(=O)N3c5cccnc5)n1; c1cc(cnc 1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc (n5)N)N)C#N)F)Cl |
2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile |
| 8876 | 77D CHEMBL1933936 ZINC000073224455 |
2 | C22 H26 F I N4 O2 S | InChI=1S/C22H26FIN4O2S/c1 -22(2)9-14-17(19(29)27-13 -4-3-7-25-10-13)21(31-18( 14)20(30)26-11-22)28-16-6 -5-12(24)8-15(16)23/h5-6, 8,13,25,28H,3-4,7,9-11H2, 1-2H3,(H,26,30)(H,27,29)/ t13-/m1/s1; YSSBOOQPHTZACI-CYBMUJFWSA-N |
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N [CH]4CCCNC4)c2C1; Ic1ccc(c(F)c1)Nc2sc4C( =O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C; CC1(Cc2 c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CC CNC4)C; CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc 3F)I)C(=O)N[C@@H]4CCCNC4)C; CC1(C)CNC(=O )c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC 4)c2C1 |
2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide |
| 8877 | 77E | 1 | C13 H21 N2 O7 P | InChI=1S/C13H21N2O7P/c1-8 -13(18)11(4-2-10(14)3-5-1 2(16)17)9(6-15-8)7-22-23( 19,20)21/h6,10,18H,2-5,7, 14H2,1H3,(H,16,17)(H2,19, 20,21)/t10-/m1/s1; CFDRNBOOPNTUHH-SNVBAGLBSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CC[C@H](CCC(=O) O)N)O; Cc1ncc(CO[P](O)(O)=O)c(CC[CH](N)C CC(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CC[C @@H](N)CCC(O)=O)c1O; Cc1c(c(c(cn1)COP(=O )(O)O)CCC(CCC(=O)O)N)O; OP(O)(=O)OCc1cnc (c(c1CCC(N)CCC(O)=O)O)C |
(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid |
| 8878 | 77F ZINC000096174942 |
2 | C31 H38 N2 O6 S | InChI=1S/C31H38N2O6S/c1-3 9-27-15-17-28(18-16-27)40 (37,38)33(21-24-11-6-3-7- 12-24)22-30(35)29(19-23-9 -4-2-5-10-23)32-31(36)25- 13-8-14-26(34)20-25/h2,4- 5,8-10,13-18,20,24,29-30, 34-35H,3,6-7,11-12,19,21- 22H2,1H3,(H,32,36)/t29-,3 0+/m0/s1; SYWUYTFGNQDWGW-XZWHSSHBSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@ H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4; COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C @H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O; COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH ](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4; CO c1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3c cccc3)NC(=O)c4cccc(c4)O)O; O=C(c1cccc(O) c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC )cc3)CC4CCCCC4 |
N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide |
| 8879 | 77G | 1 | C23 H23 F N6 O3 | InChI=1S/C23H23FN6O3/c24- 16-6-4-14(5-7-16)15-10-17 (20(32)18(31)11-15)23(33) 26-8-2-1-3-9-30-13-29-19- 21(25)27-12-28-22(19)30/h 4-7,10-13,31-32H,1-3,8-9H 2,(H,26,33)(H2,25,27,28); CEYCKYPNLWYIGO-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cn c4c3ncnc4N)F; Nc1ncnc2n(CCCCCNC(=O)c3cc( cc(O)c3O)c4ccc(F)cc4)cnc12; n1cn(c2c1c(N )ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F )O)O |
N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| 8880 | 77H | 1 | C23 H23 F N6 O3 | InChI=1S/C23H23FN6O3/c24- 16-6-4-14(5-7-16)15-10-17 (20(32)19(31)11-15)22(33) 26-8-2-1-3-9-30-13-28-18- 12-27-23(25)29-21(18)30/h 4-7,10-13,31-32H,1-3,8-9H 2,(H,26,33)(H2,25,27,29); KUZQYEZWVYHXLQ-UHFFFAOYSA-N |
Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4cc c(F)cc4)c2n1; n1cn(c2c1cnc(n2)N)CCCCCNC( c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O; c1cc(ccc 1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(n c4)N)F |
N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| 8881 | 77I | 4 | C35 H39 F3 N2 O6 S | InChI=1S/C35H39F3N2O6S/c1 -44-28-16-10-26(11-17-28) 40(23-35(36,37)38)47(42,4 3)31-22-30-32(24-6-12-27( 41)13-7-24)33(34(31)46-30 )25-8-14-29(15-9-25)45-21 -5-20-39-18-3-2-4-19-39/h 6-17,30-31,34,41H,2-5,18- 23H2,1H3/t30-,31+,34+/m0/ s1; XSGCNDCZUDNZNQ-BEJSXWRTSA-N |
COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2 C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCN5CC CCC5)c6ccc(cc6)O; COc1ccc(cc1)N(CC(F)(F) F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc (O)cc4)c5ccc(OCCCN6CCCCC6)cc5; O=S(=O)(C 1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCC C2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1; COc1ccc (cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@ H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6C CCCC6)cc5; COc1ccc(cc1)N(CC(F)(F)F)S(=O) (=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCN5CCCCC 5)c6ccc(cc6)O |
(1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide |
| 8882 | 77J CHEMBL413733 ZINC000035050427 |
2 | C13 H13 N3 O3 S | InChI=1S/C13H13N3O3S/c17- 11(16-19)6-7-20-13-14-10( 8-12(18)15-13)9-4-2-1-3-5 -9/h1-5,8,19H,6-7H2,(H,16 ,17)(H,14,15,18); WNPFBIDOQFZHQF-UHFFFAOYSA-N |
c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO; C= 1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O; ONC (=O)CCSC1=NC(=CC(=O)N1)c2ccccc2 |
N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide |
| 8883 | 77K | 1 | C18 H16 F N3 O3 | InChI=1S/C18H16FN3O3/c1-2 2-9-14(21-10-22)8-20-18(2 5)15-6-12(7-16(23)17(15)2 4)11-2-4-13(19)5-3-11/h2- 7,9-10,23-24H,8H2,1H3,(H, 20,25); ICFMTNZFOIXRGG-UHFFFAOYSA-N |
c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3 )O)O; Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3c cc(cc3)F; Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3 ccc(F)cc3)c1 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide |
| 8884 | 77L | 1 | C15 H14 F N O4 | InChI=1S/C15H14FNO4/c16-1 1-3-1-9(2-4-11)10-7-12(14 (20)13(19)8-10)15(21)17-5 -6-18/h1-4,7-8,18-20H,5-6 H2,(H,17,21); ASGZSLFHJDBZNV-UHFFFAOYSA-N |
OCCNC(=O)c1cc(cc(O)c1O)c2ccc(F)cc2; c1cc (ccc1c2cc(c(c(c2)O)O)C(=O)NCCO)F; c2c(c1 ccc(F)cc1)cc(c(c2C(=O)NCCO)O)O |
5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide |
| 8885 | 77M | 1 | C23 H20 F N O6 S | InChI=1S/C23H20FNO6S/c24- 16-4-1-13(2-5-16)15-9-17( 22(30)20(28)11-15)23(31)2 5-7-8-32-12-21(29)14-3-6- 18(26)19(27)10-14/h1-6,9- 11,26-28,30H,7-8,12H2,(H, 25,31); HAURVZGCSFOKBL-UHFFFAOYSA-N |
Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O )c3ccc(F)cc3; c2c(c1ccc(F)cc1)cc(c(c2C(= O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O; c1cc(ccc 1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c( c3)O)O)F |
N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| 8886 | 77N | 1 | C22 H21 F N6 O4 | InChI=1S/C22H21FN6O4/c23- 15-3-1-13(2-4-15)14-9-16( 19(31)17(30)10-14)22(32)2 5-5-7-33-8-6-29-12-28-18- 20(24)26-11-27-21(18)29/h 1-4,9-12,30-31H,5-8H2,(H, 25,32)(H2,24,26,27); MBDKBZKJWMEJRT-UHFFFAOYSA-N |
Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc (F)cc4)cnc12; n1cn(c2c1c(ncn2)N)CCOCCNC( c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O; c1cc(ccc 1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc 4N)F |
N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| 8887 | 77O CHEMBL3954262 ZINC000042783988 |
1 | C9 H8 Cl N3 O | InChI=1S/C9H8ClN3O/c10-8- 5-11-6-9(13-8)12-4-7-2-1- 3-14-7/h1-3,5-6H,4H2,(H,1 2,13); PEEZSSNXCUTRPK-UHFFFAOYSA-N |
c1cc(oc1)CNc2cncc(n2)Cl; Clc1cncc(NCc2oc cc2)n1; c1ncc(Cl)nc1NCc2ccco2 |
6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine |
| 8888 | 77P | 1 | C20 H17 F N4 O5 | InChI=1S/C20H17FN4O5/c21- 13-3-1-11(2-4-13)12-7-14( 18(28)16(26)8-12)19(29)22 -5-6-23-20(30)15-9-17(27) 25-10-24-15/h1-4,7-10,26, 28H,5-6H2,(H,22,29)(H,23, 30)(H,24,25,27); OVOPZHOSJPXQEE-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c 3cc(ncn3)O)F; Oc1cc(ncn1)C(=O)NCCNC(=O)c 2cc(cc(O)c2O)c3ccc(F)cc3; c1c(ccc(F)c1)c 2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O |
N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide |
| 8889 | 77Q | 1 | C25 H24 F N3 O3 | InChI=1S/C25H24FN3O3/c26- 20-6-4-17(5-7-20)19-14-21 (24(31)23(30)15-19)25(32) 28-10-2-1-3-12-29-13-9-18 -16-27-11-8-22(18)29/h4-9 ,11,13-16,30-31H,1-3,10,1 2H2,(H,28,32); IPHKDWUCDYFNGH-UHFFFAOYSA-N |
C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn4 ccc3c4ccnc3; Oc1cc(cc(c1O)C(=O)NCCCCCn2c cc3cnccc23)c4ccc(F)cc4; c1cc(ccc1c2cc(c( c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccnc4)F |
5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide |
| 8890 | 77R | 1 | C21 H22 F N3 O3 | InChI=1S/C21H22FN3O3/c22- 17-6-4-15(5-7-17)16-12-18 (20(27)19(26)13-16)21(28) 24-8-2-1-3-10-25-11-9-23- 14-25/h4-7,9,11-14,26-27H ,1-3,8,10H2,(H,24,28); WQIGOCFLNCQOJK-UHFFFAOYSA-N |
c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cc nc3)F; Oc1cc(cc(c1O)C(=O)NCCCCCn2ccnc2)c 3ccc(F)cc3; C(c2cc(c1ccc(F)cc1)cc(c2O)O) (=O)NCCCCCn3cncc3 |
5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide |
| 8891 | 77S | 1 | C24 H21 F N4 O3 | InChI=1S/C24H21FN4O3/c25- 18-8-6-16(7-9-18)17-13-19 (23(31)20(30)14-17)24(32) 26-11-10-21-27-22(29-28-2 1)12-15-4-2-1-3-5-15/h1-9 ,13-14,30-31H,10-12H2,(H, 26,32)(H,27,28,29); XLPJSCUSQUKSJT-UHFFFAOYSA-N |
c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3) Cc4ccccc4)O)O; Oc1cc(cc(c1O)C(=O)NCCc2[n H]nc(Cc3ccccc3)n2)c4ccc(F)cc4; c1ccc(cc1 )Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4cc c(cc4)F |
N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| 8892 | 77T CHEMBL4092535 |
1 | C14 H17 F N2 O | InChI=1S/C14H17FN2O/c1-9- 12(5-4-11(8-16)13(9)15)17 -7-6-14(3,18)10(17)2/h4-5 ,10,18H,6-7H2,1-3H3/t10-, 14-/m0/s1; OAXYYUPBCKQHBM-HZMBPMFUSA-N |
Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O; C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C; C 1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O; C[C@ @H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C; Cc1 c(ccc(c1F)C#N)N2CCC(C2C)(C)O |
2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile |
| 8893 | 77U CHEMBL4090028 |
1 | C13 H15 Cl N2 O | InChI=1S/C13H15ClN2O/c1-8 -11(4-3-10(7-15)13(8)14)1 6-6-5-12(17)9(16)2/h3-4,9 ,12,17H,5-6H2,1-2H3/t9-,1 2-/m0/s1; SSTNLJGXVPIZND-CABZTGNLSA-N |
C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C; Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O; Cc1c(ccc( c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O; C[CH]1[C H](O)CCN1c2ccc(C#N)c(Cl)c2C; C1(O)C(C)N( CC1)c2c(c(c(cc2)C#N)Cl)C |
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile |
| 8894 | 77V CHEMBL4062803 ZINC000116903664 |
2 | C17 H16 N6 O | InChI=1S/C17H16N6O/c1-9-1 2-5-4-11(8-14(12)23-22-9) 19-17-20-13-6-7-24-15(13) 16(21-17)18-10-2-3-10/h4- 8,10H,2-3H2,1H3,(H,22,23) (H2,18,19,20,21); MDWXVGCLSBQVMP-UHFFFAOYSA-N |
Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC 5; Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)c cc12; c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4) NC5CC5 |
N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine |
| 8895 | 77W | 2 | C25 H22 F N O3 | InChI=1S/C25H22FNO3/c1-25 (19-5-2-17(3-6-19)4-13-24 (29)30)23-12-11-22(28)16- 18(23)14-15-27(25)21-9-7- 20(26)8-10-21/h2-13,16,28 H,14-15H2,1H3,(H,29,30)/b 13-4+/t25-/m1/s1; NZVCGXAIFBXHCL-UITUQSNXSA-N |
C[C@]1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc( cc4)/C=C/C(=O)O; C[C@@]1(N(CCc2cc(O)ccc1 2)c3ccc(F)cc3)c4ccc(/C=C/C(O)=O)cc4; c4c (cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H] =[C@H]C(O)=O)c3c4)O; CC1(c2ccc(cc2CCN1c3 ccc(cc3)F)O)c4ccc(cc4)C=CC(=O)O; C[C]1(N (CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(C=CC(O )=O)cc4 |
(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid |
| 8896 | 77X CHEMBL3959972 ZINC000008743818 |
2 | C15 H17 N3 O | InChI=1S/C15H17N3O/c1-2-1 4(19)18-9-8-13-12(10-18)1 5(17-16-13)11-6-4-3-5-7-1 1/h3-7H,2,8-10H2,1H3,(H,1 6,17); DVIQMCGALYMKFG-UHFFFAOYSA-N |
CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1; CCC (=O)N1CCc2[nH]nc(c2C1)c3ccccc3 |
1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one |
| 8897 | 77Y ZINC000584904943 |
0 | C22 H25 N4 O9 P | InChI=1S/C22H25N4O9P/c27- 17-9-20(35-18(17)12-34-36 (31,32)33)26-11-13(21(29) 25-22(26)30)4-3-7-23-19(2 8)8-14-10-24-16-6-2-1-5-1 5(14)16/h1-6,10-11,17-18, 20,24,27H,7-9,12H2,(H,23, 28)(H,25,29,30)(H2,31,32, 33)/b4-3+/t17-,18+,20+/m0 /s1; DJBPRNKHEIKONB-VGEFNSAVSA-N |
c1ccc2c(c1)c(c[nH]2)CC(=O)NCC=CC3=CN(C(= O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O; O[CH]1C [CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CCNC(=O )Cc3c[nH]c4ccccc34)C(=O)NC2=O; O[C@H]1C[ C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(/C=C/C NC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O; c1cc c2c(c1)c(c[nH]2)CC(=O)NC/C=C/C3=CN(C(=O) NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O )O |
5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine |
| 8898 | 77Z ZINC000058660753 |
2 | C23 H26 N4 O6 S | InChI=1S/C23H26N4O6S/c1-1 3(2)9-10-27-17-6-4-3-5-15 (17)21(29)20(23(27)30)22- 25-16-8-7-14(33-12-19(24) 28)11-18(16)34(31,32)26-2 2/h3-8,11,13,20,22,25-26H ,9-10,12H2,1-2H3,(H2,24,2 8)/t20-,22-/m1/s1; BIRTVLIYTDXUDJ-IFMALSPDSA-N |
CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4c cc(cc4S(=O)(=O)N3)OCC(=O)N; CC(C)CCN1C(= O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(= O)N2)C(=O)c4ccccc14; CC(C)CCN1c2ccccc2C( =O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O )N; CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(O CC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14; O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N )cc3)S(=O)(=O)N4)CCC(C)C |
2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide |
| 8899 | 780 CHEMBL327715 DB01725 ZINC000002047577 |
5 | C20 H16 N4 O | InChI=1S/C20H16N4O/c21-19 (22)13-9-10-16-17(11-13)2 4-20(23-16)15-8-4-7-14(18 (15)25)12-5-2-1-3-6-12/h1 -11,25H,(H3,21,22)(H,23,2 4); LMGQGPVCSYOMNS-UHFFFAOYSA-N |
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O -])c4ccccc4; c1ccc(cc1)c2cccc(c2[O-])c3[ nH]c4ccc(cc4n3)C(=[NH2+])N; [O-]c4c(c1cc ccc1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N |
3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE; CRA_7806 |
| 8900 | 781 ZINC000263620562 |
1 | C13 H13 N O2 | InChI=1S/C13H13NO2/c1-2-1 3(16)14-10-6-7-11-9(8-10) 4-3-5-12(11)15/h3-8,15H,2 H2,1H3,(H,14,16); IPFXHEAWAKCIPJ-UHFFFAOYSA-N |
CCC(=O)Nc1ccc2c(c1)cccc2O; O=C(Nc2cc1ccc c(O)c1cc2)CC; CCC(=O)Nc1ccc2c(O)cccc2c1 |
N-(5-hydroxynaphthalen-2-yl)propanamide; N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form |
| 8901 | 782 CHEMBL4063838 |
2 | C28 H29 N O3 | InChI=1S/C28H29NO3/c1-19( 2)21-7-11-24(12-8-21)29-1 7-16-22-18-25(30)13-14-26 (22)28(29,3)23-9-4-20(5-1 0-23)6-15-27(31)32/h4-15, 18-19,30H,16-17H2,1-3H3,( H,31,32)/b15-6+/t28-/m1/s 1; HKXVKUOGCLJVEZ-AJVPWASQSA-N |
CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4c cc(cc4)/C=C/C(=O)O)O; CC(C)c1ccc(cc1)N2C Cc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)c c4; c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C( =O)O)(C)c2c3)c4ccc(cc4)C(C)C)O; CC(C)c1c cc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC( O)=O)cc4; CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2 (C)c4ccc(cc4)C=CC(=O)O)O |
(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid |
| 8902 | 783 DB07229 ZINC000002047587 |
1 | C22 H19 N3 O2 | InChI=1S/C22H19N3O2/c1-27 -16-11-17(13-5-3-2-4-6-13 )21(26)18(12-16)20-10-15- 9-14(22(23)24)7-8-19(15)2 5-20/h2-12,25-26H,1H3,(H3 ,23,24); MINVOLKUPZPDNX-UHFFFAOYSA-N |
COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+ ])N)[O-])c4ccccc4; COc1cc(c([O-])c(c1)c2 ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]; [O -]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)\ C(=[NH2+])N |
3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE; CRA_14783 |
| 8903 | 784 ZINC000033360043 |
1 | C22 H32 N5 O2 | InChI=1S/C22H32N5O2/c1-27 (2,3)13-5-12-26-21(28)17- 16-6-4-11-25(16)19(18(17) 22(26)29)14-7-9-15(10-8-1 4)20(23)24/h7-10,16-19H,4 -6,11-13H2,1-3H3,(H3,23,2 4)/q+1/t16-,17-,18-,19-/m 0/s1; JCLUABDCGDTVPA-VJANTYMQSA-N |
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@ @]3[C@H]([C@H]2C1=O)c4ccc(cc4)C(=N)N; C[ N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([ CH]2C1=O)c4ccc(cc4)C(N)=N; O=C3N(C(=O)C4 C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)CCC[ N+](C)(C)C; C[N+](C)(C)CCCN1C(=O)C2C3CCC N3C(C2C1=O)c4ccc(cc4)C(=N)N; C[N+](C)(C) CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2 C1=O)c4ccc(cc4)C(N)=N |
[AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM |
| 8904 | 785 DB03595 ZINC000038377601 |
3 | C15 H11 F3 N4 O2 | InChI=1S/C15H11F3N4O2/c16 -15(17,18)24-8-2-4-12(23) 9(6-8)14-21-10-3-1-7(13(1 9)20)5-11(10)22-14/h1-6,2 3H,(H3,19,20)(H,21,22); PJUALJXOBAXGBO-UHFFFAOYSA-N |
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)( F)F)ccc3[O-]; c1cc2c(cc1C(=[NH2+])N)nc([ nH]2)c3cc(ccc3[O-])OC(F)(F)F; FC(F)(F)Oc 3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c c3 |
2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE; CRA_9785 |
| 8905 | 786 CHEMBL1738754 ZINC000043101616 |
1 | C24 H30 N6 O6 S2 | InChI=1S/C24H30N6O6S2/c1- 14(15-7-9-16(10-8-15)30-1 3-5-11-26-30)27-21(33)19( 31)20(32)22(34)29-12-4-6- 17(29)18-23(38(3,35)36)37 -24(25-2)28-18/h5,7-11,13 -14,17,19-20,31-32H,4,6,1 2H2,1-3H3,(H,25,28)(H,27, 33)/t14-,17-,19-,20-/m1/s 1; QFHBCQAIZQPRLF-SJFSSXKUSA-N |
O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O) N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4; CNc1sc(c (n1)[CH]2CCCN2C(=O)[CH](O)[CH](O)C(=O)N[ CH](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O; C[ C@H](c1ccc(cc1)n2cccn2)NC(=O)[C@@H]([C@H ](C(=O)N3CCC[C@@H]3c4c(sc(n4)NC)S(=O)(=O )C)O)O; CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H ](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4c ccn4)[S](C)(=O)=O; CC(c1ccc(cc1)n2cccn2) NC(=O)C(C(C(=O)N3CCCC3c4c(sc(n4)NC)S(=O) (=O)C)O)O |
(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide |
| 8906 | 787 CHEMBL148732 DB02908 ZINC000002047561 |
1 | C7 H10 O6 P2 | InChI=1S/C7H10O6P2/c8-14( 9,10)7(15(11,12)13)6-4-2- 1-3-5-6/h1-5,7H,(H2,8,9,1 0)(H2,11,12,13); FRLTXWJJMCIUNT-UHFFFAOYSA-N |
c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O; O[P](O) (=O)C(c1ccccc1)[P](O)(O)=O; O=P(O)(O)C(c 1ccccc1)P(=O)(O)O |
(PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID; RU78783 |
| 8907 | 788 CHEMBL4863742 ZINC000098208563 |
4 | C24 H19 N5 O | InChI=1S/C24H19N5O/c1-16- 22-27-28-23(18-10-6-3-7-1 1-18)29(22)21-14-19(12-13 -20(21)26-16)24(30)25-15- 17-8-4-2-5-9-17/h2-14H,15 H2,1H3,(H,25,30); HIUJNBXYERGONS-UHFFFAOYSA-N |
Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c 5ccccc5; Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C (=O)NCc5ccccc5; O=C(NCc1ccccc1)c4ccc3nc( c5nnc(c2ccccc2)n5c3c4)C |
N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
| 8908 | 789 CHEMBL190467 DB07230 ZINC000016051727 |
2 | C15 H9 Br O3 | InChI=1S/C15H9BrO3/c16-14 -11-6-5-10(18)7-12(11)15( 19)13(14)8-1-3-9(17)4-2-8 /h1-7,17-18H; DHPCBFMFERFZLR-UHFFFAOYSA-N |
Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O; BrC= 2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3; c1cc(cc c1C2=C(c3ccc(cc3C2=O)O)Br)O |
3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE |
| 8909 | 78A DB07231 ZINC000014961490 |
1 | C22 H29 N3 O6 | InChI=1S/C22H29N3O6/c1-3- 13(2)16(21(28)25-11-7-10- 15(25)22(29)30)24-20(27)1 8-17(31-18)19(26)23-12-14 -8-5-4-6-9-14/h4-6,8-9,13 ,15-18H,3,7,10-12H2,1-2H3 ,(H,23,26)(H,24,27)(H,29, 30)/t13-,15-,16-,17-,18-/ m0/s1; MERYMLLGRCNRKE-HILJTLORSA-N |
O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3 C(=O)NCc2ccccc2; CCC(C)C(C(=O)N1CCCC1C(= O)O)NC(=O)C2C(O2)C(=O)NCc3ccccc3; CC[C@H ](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2c cccc2)C(=O)N3CCC[C@H]3C(O)=O; CC[C@H](C) [C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@ H]2[C@H](O2)C(=O)NCc3ccccc3; CC[CH](C)[C H](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O )N3CCC[CH]3C(O)=O |
N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE; CA078; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE |
| 8910 | 78B CHEMBL357501 ZINC000000040134 |
2 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-2-1 3-10(12)9-5-3-8(7-11)4-6- 9/h3-6H,2,7,11H2,1H3; WCTQEHGXBKFLKG-UHFFFAOYSA-N |
CCOC(=O)c1ccc(CN)cc1; CCOC(=O)c1ccc(cc1) CN |
ethyl 4-(aminomethyl)benzoate |
| 8911 | 78C ZINC000095920827 |
1 | C15 H17 N O3 | InChI=1S/C15H17NO3/c17-14 -10-13(11-6-2-1-3-7-11)16 (14)15(18)19-12-8-4-5-9-1 2/h1-3,6-7,12-13H,4-5,8-1 0H2/t13-/m0/s1; HXGULOODWVYRBT-ZDUSSCGKSA-N |
c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3; c1ccc (cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3; O=C1C [CH](N1C(=O)OC2CCCC2)c3ccccc3; O=C1C[C@H ](N1C(=O)OC2CCCC2)c3ccccc3; O=C(OC1CCCC1 )N3C(=O)CC3c2ccccc2 |
CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE |
| 8912 | 78D ZINC000584905025 |
0 | C16 H26 N2 O4 | InChI=1S/C16H26N2O4/c19-1 5(20)11-7-5-3-1-2-4-6-8-1 3-22-16(21)14-10-9-12-17- 18-14/h1-2,4,6,14,17-18H, 3,5,7-13H2,(H,19,20)/b2-1 +,6-4+/t14-/m0/s1; HHGDWBRCYRMYJG-KHIPGEDFSA-N |
C1CC(NNC1)C(=O)OCCC=CC=CCCCCC(=O)O; OC(= O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1; C1 C[C@H](NNC1)C(=O)OCC/C=C/C=C/CCCCC(=O)O; N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCC C(=O)O)=O; OC(=O)CCCCC=CC=CCCOC(=O)[CH]1 CCCNN1 |
(6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid |
| 8913 | 78E CHEMBL4082253 ZINC000139698822 |
1 | C30 H42 N4 O6 | InChI=1S/C30H42N4O6/c1-21 (2)27-28(37)31-25(20-22-1 3-11-14-23(35)19-22)29(38 )34-17-12-15-24(33-34)30( 39)40-18-10-8-6-4-3-5-7-9 -16-26(36)32-27/h3-4,6,8, 11,13-14,19,21,24-25,27,3 3,35H,5,7,9-10,12,15-18,2 0H2,1-2H3,(H,31,37)(H,32, 36)/b4-3+,8-6+/t24-,25-,2 7-/m0/s1; ZXIFDXMZMTULOX-WDJUPVIMSA-N |
N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2 cc(O)ccc2)C3=O)=O)C(C)C)=O; CC(C)[C@@H]1 NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@ ](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O; CC(C )[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C( =O)OCC/C=C/C=C/CCCCC(=O)N1)Cc3cccc(c3)O; CC(C)C1C(=O)NC(C(=O)N2CCCC(N2)C(=O)OCCC =CC=CCCCCC(=O)N1)Cc3cccc(c3)O; CC(C)[CH] 1NC(=O)CCCCC=CC=CCCOC(=O)[CH]2CCC[N](N2) C(=O)[CH](Cc3cccc(O)c3)NC1=O |
3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
| 8914 | 78F ZINC000584905198 |
0 | C20 H34 N2 O6 | InChI=1S/C20H34N2O6/c1-14 (18(27-4)15(2)19(23)24)17 (26-3)11-7-5-6-8-13-28-20 (25)16-10-9-12-21-22-16/h 5-7,11,14-18,21-22H,8-10, 12-13H2,1-4H3,(H,23,24)/b 6-5+,11-7+/t14-,15+,16-,1 7-,18+/m0/s1; RVXHEXPQUYKMGS-JONDYOLGSA-N |
CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C) [CH](OC)[CH](C)C(O)=O; C(C)(C(=O)O)C(OC) C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC; C [C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCC NN1)OC)[C@H]([C@@H](C)C(=O)O)OC; CO[C@@H ](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C )[C@@H](OC)[C@@H](C)C(O)=O; CC(C(C=CC=CC COC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC |
(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid |
| 8915 | 78G | 1 | C22 H33 N10 O7 | InChI=1S/C22H32N10O7/c1-3 8-10-31-7-11(17(24)29-22( 31)37)6-30(4-2-12(23)21(3 5)36)5-3-13-15(33)16(34)2 0(39-13)32-9-28-14-18(25) 26-8-27-19(14)32/h7-9,12- 13,15-16,20,33-34H,2-6,10 ,23H2,1H3,(H,35,36)(H2,24 ,29,37)(H2,25,26,27)/p+1/ t12-,13+,15+,16+,20+/m0/s 1; GZMYJIXALPWXCM-WUMBASEESA-O |
COCN1C=C(C[NH+](CC[CH](N)C(O)=O)CC[CH]2O [CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=N C1=O)N; COCN1C=C(C[NH+](CC[C@H](N)C(O)=O )CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c (N)ncnc34)C(=NC1=O)N; COCN1C=C(C(=NC1=O) N)C[NH+](CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O )CCC(C(=O)O)N; COCN1C=C(C(=NC1=O)N)C[NH+ ](CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c 3ncnc4N)O)O)CC[C@@H](C(=O)O)N |
|
| 8916 | 78H CHEMBL1614805 |
6 | C14 H14 N6 O3 | InChI=1S/C14H14N6O3/c15-1 4-19-11-10(12(21)20-14)18 -9(6-17-11)5-16-8-3-1-7(2 -4-8)13(22)23/h1-4,16H,5- 6H2,(H,22,23)(H4,15,17,19 ,20,21); WBFYVDCHGVNRBH-UHFFFAOYSA-N |
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(= O)N1; c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C (NC3=O)N; O=C(O)c1ccc(cc1)NCC2=NC=3C(=O) NC(=NC=3NC2)N |
7,8-DIHYDROPTEROATE |
| 8917 | 78I | 4 | C5 H8 O4 | InChI=1S/C5H8O4/c6-3(4(7) 8)5(9)1-2-5/h3,6,9H,1-2H2 ,(H,7,8)/t3-/m0/s1; XIFMBZFYSIRQIK-VKHMYHEASA-N |
C1CC1(C(C(=O)O)O)O; C1CC1([C@H](C(=O)O)O )O; O[CH](C(O)=O)C1(O)CC1; O[C@@H](C(O)= O)C1(O)CC1 |
(2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid |
| 8918 | 78J CHEMBL3590388 ZINC000263620370 |
1 | C21 H30 N4 O2 | InChI=1S/C21H30N4O2/c1-14 -11-16-7-10-23-20(19(16)2 5-21(14)26)24-17-8-9-22-1 2-18(17)27-13-15-5-3-2-4- 6-15/h7,10-11,15,17-18,22 H,2-6,8-9,12-13H2,1H3,(H, 23,24)(H,25,26)/t17-,18-/ m1/s1; DQJOFVKRLCBKNO-QZTJIDSGSA-N |
CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCCCC4; CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CCCCC4)c 2NC1=O; CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OC C4CCCCC4)c2NC1=O; CC1=Cc2ccnc(c2NC1=O)N[ C@@H]3CCNC[C@H]3OCC4CCCCC4 |
(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one |
| 8919 | 78K | 3 | C21 H30 N10 O7 | InChI=1S/C21H30N10O7/c1-3 7-9-30-5-10(16(23)28-21(3 0)36)4-29(3-2-11(22)20(34 )35)6-12-14(32)15(33)19(3 8-12)31-8-27-13-17(24)25- 7-26-18(13)31/h5,7-8,11-1 2,14-15,19,32-33H,2-4,6,9 ,22H2,1H3,(H,34,35)(H2,23 ,28,36)(H2,24,25,26)/t11- ,12-,14-,15-,19-/m1/s1; UCWJYOSDGSOMTM-FSVZYJJUSA-N |
COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH]( [CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O) N; COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)C C2C(C(C(O2)n3cnc4c3ncnc4N)O)O; COCN1C=C( C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[ C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C (=NC1=O)N |
(2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid |
| 8920 | 78L CHEMBL4061315 |
1 | C33 H30 F2 N4 O4 S | InChI=1S/C33H30F2N4O4S/c3 4-26-18-27(35)29(38-33(42 )30-2-1-15-44-30)19-28(26 )37-23-7-8-24-21(16-23)5- 3-20-4-6-22(17-25(20)31(2 4)40)32(41)36-9-10-39-11- 13-43-14-12-39/h1-2,4,6-8 ,15-19,37H,3,5,9-14H2,(H, 36,41)(H,38,42); KAMAPKIQUKEGQC-UHFFFAOYSA-N |
c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3 )CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6; Fc1cc (F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NC CN5CCOCC5)cc1NC(=O)c6sccc6 |
~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide |
| 8921 | 78M ZINC000098208564 |
262 | C18 H34 O4 | InChI=1S/C18H34O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-18(21)22-16-17(20)15-19 /h8-9,17,19-20H,2-7,10-16 H2,1H3/b9-8-/t17-/m0/s1; BJMLBVHMHXYQFS-JJEJIETFSA-N |
CCCCCCCC=CCCCCCC(=O)OCC(CO)O; O=C(OCC(O) CO)CCCCC\C=C/CCCCCCC; CCCCCCC/C=C\CCCCCC (=O)OC[C@H](CO)O; CCCCCCCC=CCCCCCC(=O)OC [CH](O)CO; CCCCCCC\C=C/CCCCCC(=O)OC[C@@H ](O)CO |
(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE; 7.8 MONOACYLGLYCEROL |
| 8922 | 78N ZINC000098208565 |
146 | C18 H34 O4 | InChI=1S/C18H34O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-18(21)22-16-17(20)15-19 /h8-9,17,19-20H,2-7,10-16 H2,1H3/b9-8-/t17-/m1/s1; BJMLBVHMHXYQFS-XZVRFQMRSA-N |
CCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCC\C= C/CCCCCC(=O)OC[C@H](O)CO; O=C(OCC(O)CO)C CCCC\C=C/CCCCCCC; CCCCCCC/C=C\CCCCCC(=O) OC[C@@H](CO)O; CCCCCCCC=CCCCCCC(=O)OC[CH ](O)CO |
(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE; 7.8 MONOACYLGLYCEROL (2R) |
| 8923 | 78O ZINC000584905033 |
0 | C22 H32 N2 O5 | InChI=1S/C22H32N2O5/c1-15 (21(25)26)20(28-3)12-5-4- 8-17-9-6-10-18(14-17)16(2 )29-22(27)19-11-7-13-23-2 4-19/h4,6,8-10,14-16,19-2 0,23-24H,5,7,11-13H2,1-3H 3,(H,25,26)/b8-4+/t15-,16 -,19+,20-/m1/s1; HXGJJSORSUPZMH-QFQOLUFTSA-N |
C[C@H](c1cccc(c1)/C=C/CC[C@H]([C@@H](C)C (=O)O)OC)OC(=O)[C@@H]2CCCNN2; CO[CH](CCC =Cc1cccc(c1)[CH](C)OC(=O)[CH]2CCCNN2)[CH ](C)C(O)=O; CO[C@H](CC/C=C/c1cccc(c1)[C@ @H](C)OC(=O)[C@@H]2CCCNN2)[C@@H](C)C(O)= O; N1CCCC(N1)C(OC(C)c2cc(ccc2)\C=C\CCC(C (C(=O)O)C)OC)=O; CC(c1cccc(c1)C=CCCC(C(C )C(=O)O)OC)OC(=O)C2CCCNN2 |
(2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid |
| 8924 | 78P CHEMBL506871 DB07232 ZINC000084610155 |
16 | C13 H16 N4 O | InChI=1S/C13H16N4O/c1-13( 6-3-7-15-13)12-16-9-5-2-4 -8(11(14)18)10(9)17-12/h2 ,4-5,15H,3,6-7H2,1H3,(H2, 14,18)(H,16,17)/t13-/m1/s 1; JNAHVYVRKWKWKQ-CYBMUJFWSA-N |
CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N; O=C( N)c3c1c(nc(n1)C2(NCCC2)C)ccc3; C[C]1(CCC N1)c2[nH]c3c(cccc3C(N)=O)n2; C[C@@]1(CCC N1)c2[nH]c3c(cccc3C(N)=O)n2; C[C@@]1(CCC N1)c2[nH]c3c(cccc3n2)C(=O)N |
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium; Veliparib |
| 8925 | 78Q ZINC000584905202 |
0 | C21 H30 N2 O5 | InChI=1S/C21H30N2O5/c1-15 (20(24)25)19(27-2)11-4-3- 7-16-8-5-9-17(13-16)14-28 -21(26)18-10-6-12-22-23-1 8/h3,5,7-9,13,15,18-19,22 -23H,4,6,10-12,14H2,1-2H3 ,(H,24,25)/b7-3+/t15-,18+ ,19-/m1/s1; SDVFXCWSICLLGR-UBHKYMMISA-N |
CC(C(CCC=Cc1cccc(c1)COC(=O)C2CCCNN2)OC)C (=O)O; CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@ H]2CCCNN2)c1)[C@@H](C)C(O)=O; N1NCCCC1C( OCc2cccc(c2)\C=C\CCC(C(C(O)=O)C)OC)=O; C O[CH](CCC=Cc1cccc(COC(=O)[CH]2CCCNN2)c1) [CH](C)C(O)=O; C[C@H]([C@@H](CC/C=C/c1cc cc(c1)COC(=O)[C@@H]2CCCNN2)OC)C(=O)O |
(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid |
| 8926 | 78R CHEMBL4092526 ZINC000200309110 |
1 | C35 H46 N4 O7 | InChI=1S/C35H46N4O7/c1-22 (2)31-33(42)36-29(20-25-1 2-8-14-27(40)19-25)34(43) 39-17-9-15-28(38-39)35(44 )46-21-26-13-7-11-24(18-2 6)10-5-6-16-30(45-4)23(3) 32(41)37-31/h5,7-8,10-14, 18-19,22-23,28-31,38,40H, 6,9,15-17,20-21H2,1-4H3,( H,36,42)(H,37,41)/b10-5+/ t23-,28+,29+,30-,31+/m1/s 1; FLZFOCXCNGEIHF-HEPDUKFXSA-N |
N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(= O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O; C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O) [C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H]( NC1=O)C(C)C)Cc4cccc(c4)O)OC; CC1C(CCC=Cc 2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C (NC1=O)C(C)C)Cc4cccc(c4)O)OC; CO[CH]1CCC =Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH] (Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C( C)C)c2; CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C @@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4) NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |
11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone |
| 8927 | 78S | 2 | C20 H35 O7 P | InChI=1S/C20H35O7P/c1-16( 2)9-7-10-17(3)11-8-12-18( 4)13-14-26-19(20(21)22)15 -27-28(23,24-5)25-6/h9,11 ,13,19H,7-8,10,12,14-15H2 ,1-6H3,(H,21,22)/b17-11+, 18-13-/t19-/m1/s1; SUINKCORNPNGEZ-MQDURZRJSA-N |
CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC= C(C)C)C(O)=O; CC(=CCCC(=CCCC(=CCOC(COP(= O)(OC)OC)C(=O)O)C)C)C; CC(=CCC/C(=C/CC/C (=C\CO[C@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C ; CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C (C)/CCC=C(C)C)C(O)=O |
(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid |
| 8928 | 78T | 4 | H2 O3 P | InChI=1S/H3O3P/c1-4(2)3/h 4H,(H2,1,2,3)/p-1; ABLZXFCXXLZCGV-UHFFFAOYSA-M |
O[PH]([O-])=O; OP(=O)[O-] | oxidanylphosphinate |
| 8929 | 78U ZINC000001601574 |
13 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-7( 11(13)12(15)16)9-6-14-10- 5-3-2-4-8(9)10/h2-7,11,14 H,13H2,1H3,(H,15,16)/t7-, 11-/m0/s1; CZSQAYAIWDEOSA-CPCISQLKSA-N |
C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12; CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@@H]( c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[CH]( [CH](N)C(O)=O)c1c[nH]c2ccccc12; OC(C(C(C )c2c1c(cccc1)nc2)N)=O |
(betaS)-beta-methyl-L-tryptophan |
| 8930 | 78V | 2 | C18 H25 N9 O5 | InChI=1S/C18H25N9O5/c1-31 -9-26-5-2-11(25-18(26)30) 21-4-3-20-6-10-13(28)14(2 9)17(32-10)27-8-24-12-15( 19)22-7-23-16(12)27/h2,5, 7-8,10,13-14,17,20,28-29H ,3-4,6,9H2,1H3,(H2,19,22, 23)(H,21,25,30)/t10-,13-, 14-,17-/m1/s1; ZZOHCVFRIAWCAC-IWCJZZDYSA-N |
COCN1C=CC(=NC1=O)NCCNC[C@H]2O[C@H]([C@H] (O)[C@@H]2O)n3cnc4c(N)ncnc34; COCN1C=CC( =NC1=O)NCCNCC2C(C(C(O2)n3cnc4c3ncnc4N)O) O; COCN1C=CC(=NC1=O)NCCNC[C@@H]2[C@H]([C @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; COCN1C =CC(=NC1=O)NCCNC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4c(N)ncnc34 |
4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one |
| 8931 | 78W ZINC000013467764 |
1 | C17 H13 Cl2 F N2 O2 S | InChI=1S/C17H13Cl2FN2O2S/ c1-10(23)9-25-17(21-12-7- 5-11(18)6-8-12)22-16(24)1 5-13(19)3-2-4-14(15)20/h2 -8H,9H2,1H3,(H,21,22,24); WKKVCWKOLYDIGO-UHFFFAOYSA-N |
CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl )cc2; CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c (cccc2Cl)F; CC(=O)CS/C(=N/c1ccc(cc1)Cl)/ NC(=O)c2c(cccc2Cl)F |
2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate |
| 8932 | 78X CHEMBL4071740 ZINC000200315974 |
1 | C36 H48 N4 O7 | InChI=1S/C36H48N4O7/c1-22 (2)32-34(43)37-30(21-26-1 3-9-15-28(41)20-26)35(44) 40-18-10-16-29(39-40)36(4 5)47-24(4)27-14-8-12-25(1 9-27)11-6-7-17-31(46-5)23 (3)33(42)38-32/h6,8-9,11- 15,19-20,22-24,29-32,39,4 1H,7,10,16-18,21H2,1-5H3, (H,37,43)(H,38,42)/b11-6+ /t23-,24-,29+,30+,31-,32+ /m1/s1; SDVRVWXKFPHKSR-IBVKFTFISA-N |
CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3 CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[ CH](NC(=O)[CH]1C)C(C)C; CC1c2cccc(c2)C=C CCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(= O)O1)Cc4cccc(c4)O)C(C)C)C)OC; C[C@@H]1c2 cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C (=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)Cc 4cccc(c4)O)C(C)C)C)OC; N14NC(CCC1)C(OC(c 2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c 3)O)C4=O)=O)C(C)C)C)OC)C)=O; CO[C@@H]1CC /C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC [N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C @@H](NC(=O)[C@@H]1C)C(C)C |
11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone |
| 8933 | 78Y CHEMBL1417210 ZINC000000152692 |
1 | C10 H10 N4 O | InChI=1S/C10H10N4O/c1-7-9 (10(11)15)13-14(12-7)8-5- 3-2-4-6-8/h2-6H,1H3,(H2,1 1,15); IHPOVUXVIZRYAC-UHFFFAOYSA-N |
Cc1c(nn(n1)c2ccccc2)C(=O)N; Cc1nn(nc1C(N )=O)c2ccccc2 |
5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide |
| 8934 | 78Z CHEMBL4557830 ZINC000584905020 |
1 | C14 H11 F5 N6 | InChI=1S/C14H11F5N6/c1-7- 5-10(22-8-3-4-9(20-6-8)14 (17,18)19)25-12(21-7)23-1 1(24-25)13(2,15)16/h3-6,2 2H,1-2H3; HDLFZCDEGAWEFX-UHFFFAOYSA-N |
Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C )(F)F; Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3cc c(C(F)(F)F)nc3; Cc1cc(n2c(n1)nc(n2)C(C)( F)F)Nc3ccc(nc3)C(F)(F)F |
2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| 8935 | 790 CHEMBL358860 DB03525 ZINC000012503720 |
1 | C9 H12 N O4 P | InChI=1S/C9H12NO4P/c11-15 (12,13)14-8-5-1-3-7-4-2-6 -10-9(7)8/h1,3,5,10H,2,4, 6H2,(H2,11,12,13); NSJSAHCLJYVEDM-UHFFFAOYSA-N |
O[P](O)(=O)Oc1cccc2CCCNc12; O=P(O)(O)Oc1 cccc2c1NCCC2; c1cc2c(c(c1)OP(=O)(O)O)NCC C2 |
1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE; RU79073 |
| 8936 | 791 CHEMBL78794 DB04080 ZINC000008465797 |
1 | C9 H8 O4 | InChI=1S/C9H8O4/c10-8(11) 7(9(12)13)6-4-2-1-3-5-6/h 1-5,7H,(H,10,11)(H,12,13); WWYDYZMNFQIYPT-UHFFFAOYSA-N |
c1ccc(cc1)C(C(=O)O)C(=O)O; OC(=O)C(C(O)= O)c1ccccc1; O=C(O)C(C(=O)O)c1ccccc1 |
2-PHENYLMALONIC ACID; RU78191 |
| 8937 | 792 CHEMBL527018 DB07233 ZINC000038225899 |
4 | C22 H22 N2 O5 S | InChI=1S/C22H22N2O5S/c1-3 -4-11-29-17-6-8-18(9-7-17 )30(27,28)24-21(22(25)26) 13-16-14-23-20-10-5-15(2) 12-19(16)20/h5-10,12,14,2 1,23-24H,11,13H2,1-2H3,(H ,25,26)/t21-/m1/s1; SFVPXERGVLDWIS-OAQYLSRUSA-N |
CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[n H]c3ccc(C)cc23)C(O)=O; CC#CCOc1ccc(cc1)[ S](=O)(=O)N[CH](Cc2c[nH]c3ccc(C)cc23)C(O )=O; O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O) Cc3c2cc(ccc2nc3)C; CC#CCOc1ccc(cc1)S(=O) (=O)N[C@H](Cc2c[nH]c3c2cc(cc3)C)C(=O)O; CC#CCOc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3c2 cc(cc3)C)C(=O)O |
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan |
| 8938 | 793 CHEMBL466496 DB07234 ZINC000100035297 |
1 | C17 H15 N3 O2 | InChI=1S/C17H15N3O2/c1-11 (12-5-3-2-4-6-12)19-14-15 (17(22)16(14)21)20-13-7-9 -18-10-8-13/h2-11,19H,1H3 ,(H,18,20)/t11-/m1/s1; MCBPNFWHHNJTGN-LLVKDONJSA-N |
C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3cccc c3; C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3cc ccc3; O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc 2)C; CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccnc c3; C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3c cncc3 |
3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione |
| 8939 | 794 CHEMBL64934 DB03982 ZINC000002047608 |
1 | C19 H13 N O5 | InChI=1S/C19H13NO5/c21-17 (19(24)25)20(16-10-4-3-9- 14(16)18(22)23)15-11-5-7- 12-6-1-2-8-13(12)15/h1-11 H,(H,22,23)(H,24,25); WQWCUHJIERBOSM-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C( =O)O; OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc 3ccccc23; O=C(N(c2c1ccccc1ccc2)c3ccccc3C (=O)O)C(=O)O |
2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID; COMPOUND 5; 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC ACID |
| 8940 | 795 ZINC000019723119 |
1 | C9 H6 N2 O S | InChI=1S/C9H6N2OS/c12-5-8 -6-13-9(11-8)7-2-1-3-10-4 -7/h1-6H; UTFHURULTRKXDB-UHFFFAOYSA-N |
c1cc(cnc1)c2nc(cs2)C=O; O=Cc1csc(n1)c2cc cnc2; O=Cc1nc(sc1)c2cnccc2 |
2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde |
| 8941 | 796 CHEMBL213618 DB07235 ZINC000016052084 |
1 | C19 H19 Cl2 N5 O S | InChI=1S/C19H19Cl2N5OS/c1 -23-19-24-7-6-15(26-19)16 -4-5-17(28-16)18(27)25-13 (10-22)8-11-2-3-12(20)9-1 4(11)21/h2-7,9,13H,8,10,2 2H2,1H3,(H,25,27)(H,23,24 ,26)/t13-/m0/s1; HHOVRZGUSBMKKU-ZDUSSCGKSA-N |
CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3C l)Cl)CN; CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H ](CN)Cc3ccc(Cl)cc3Cl; CNc1nccc(n1)c2ccc( s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN; O=C( c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl )CN; CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN) Cc3ccc(Cl)cc3Cl |
N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE; NOVARTIS 273796 |
| 8942 | 797 CHEMBL187105 DB07236 ZINC000013583568 |
2 | C17 H11 N O3 | InChI=1S/C17H11NO3/c19-13 -4-3-10-7-12(2-1-11(10)8- 13)17-15-6-5-14(20)9-16(1 5)21-18-17/h1-9,19-20H; LCGSYJVWLGYWTD-UHFFFAOYSA-N |
Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1; c1cc( cc2c1cc(cc2)O)c3c4ccc(cc4on3)O; Oc4ccc3c c(c2noc1cc(O)ccc12)ccc3c4 |
3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL |
| 8943 | 798 CHEMBL561639 DB07237 ZINC000039257802 |
1 | C22 H21 N O2 S | InChI=1S/C22H21NO2S/c24-2 2(17-5-3-16(4-6-17)19-11- 13-26-15-19)18-7-9-21(10- 8-18)25-14-20-2-1-12-23-2 0/h3-11,13,15,20,23H,1-2, 12,14H2/t20-/m1/s1; VUWFJUJWAWMRQN-HXUWFJFHSA-N |
O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4c scc4; O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc( cc3)c4cscc4; c1cc(ccc1c2ccsc2)C(=O)c3ccc (cc3)OC[C@H]4CCCN4; O=C(c2ccc(c1ccsc1)cc 2)c4ccc(OCC3NCCC3)cc4; c1cc(ccc1c2ccsc2) C(=O)c3ccc(cc3)OCC4CCCN4 |
{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone |
| 8944 | 799 CHEMBL2387080 DB12108 ZINC000068267049 |
2 | C24 H28 N8 O2 | InChI=1S/C24H28N8O2/c1-14 (2)32-22(27-15(3)29-32)19 -13-30-8-9-34-20-10-16(6- 7-18(20)21(30)28-19)17-11 -26-31(12-17)24(4,5)23(25 )33/h6-7,10-14H,8-9H2,1-5 H3,(H2,25,33); BEUQXVWXFDOSAQ-UHFFFAOYSA-N |
Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC 3)c5cnn(c5)C(C)(C)C(=O)N; C(N)(C(C)(C)n5 cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C (C)C)cn5)=O; CC(C)n1nc(C)nc1c2cn3CCOc4cc (ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O |
2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide; taselisib |
| 8945 | 79A CHEMBL4173075 DB16055 ZINC000230453533 |
2 | C17 H12 F3 N O4 S | InChI=1S/C17H12F3NO4S/c1- 26(23,24)14-3-2-13(12-7-1 7(19,20)16(22)15(12)14)25 -11-5-9(8-21)4-10(18)6-11 /h2-6,16,22H,7H2,1H3/t16- /m0/s1; ONBSHRSJOPSEGS-INIZCTEOSA-N |
C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC (F)(F)[C@@H](O)c13; C[S](=O)(=O)c1ccc(Oc 2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13; CS (=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3 cc(cc(c3)F)C#N; CS(=O)(=O)c1ccc(c2c1C(C( C2)(F)F)O)Oc3cc(cc(c3)F)C#N; N#Cc1cc(cc( c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O |
3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile; PT2385 |
| 8946 | 79B | 2 | C33 H34 N4 O2 | InChI=1S/C33H34N4O2/c38-3 1(39)16-8-6-4-2-1-3-5-7-1 2-24-17-18-25-21-28(22-27 (25)20-24)35-33-29-14-9-1 0-15-30(29)36-32(37-33)26 -13-11-19-34-23-26/h9-11, 13-15,17-20,23,28H,1-6,8, 16,21-22H2,(H,38,39)(H,35 ,36,37)/t28-/m1/s1; OOVVDXXXFLHSBX-MUUNZHRXSA-N |
OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3n c(nc4ccccc34)c5cccnc5; c1ccc2c(c1)c(nc(n 2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC( =O)O; c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H ]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O; OC(=O) CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4cc ccc34)c5cccnc5 |
11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid |
| 8947 | 79C CHEMBL2392553 ZINC000096271651 |
10 | C27 H35 F2 N7 O3 | InChI=1S/C27H35F2N7O3/c1- 34-12-10-18(11-13-34)31-2 4(37)17-8-9-20(22(14-17)3 9-3)32-26-30-15-21-23(33- 26)36(19-6-4-5-7-19)16-27 (28,29)25(38)35(21)2/h8-9 ,14-15,18-19H,4-7,10-13,1 6H2,1-3H3,(H,31,37)(H,30, 32,33); DJNZZLZKAXGMMC-UHFFFAOYSA-N |
c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c( n3)N(CC(C(N4C)=O)(F)F)C5CCCC5; CN1CCC(CC 1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C (=O)N4C)(F)F)C5CCCC5; COc1cc(ccc1Nc2ncc3 N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5 CCN(C)CC5 |
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| 8948 | 79D CHEMBL4074778 ZINC000584905212 |
1 | C30 H37 N9 O2 | InChI=1S/C30H37N9O2/c1-4- 24-27-23(16-31)33-18-38(2 7)25-17-32-30(36-28(25)39 (24)21-7-5-6-8-21)35-22-1 0-9-19(15-26(22)41-3)29(4 0)34-20-11-13-37(2)14-12- 20/h9-10,15,17-18,20-21,2 4H,4-8,11-14H2,1-3H3,(H,3 4,40)(H,32,35,36)/t24-/m1 /s1; UJEXFMKGBVBXPF-XMMPIXPASA-N |
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O )NC5CCN(C)CC5)ncc3n6cnc(C#N)c16; C1(CCCC 1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CC N(C)CC3)=O)nc4)cnc6C#N; CC[CH]1N(C2CCCC2 )c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc 3n6cnc(C#N)c16; CCC1c2c(ncn2-c3cnc(nc3N1 C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C #N; CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4 )Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N |
4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| 8949 | 79E ZINC000584904968 |
1 | C21 H35 N4 O6 P | InChI=1S/C21H35N4O6P/c1-1 4(2)10-17(19(22)26)24-20( 27)18(11-15(3)4)25-32(29, 30)13-23-21(28)31-12-16-8 -6-5-7-9-16/h5-9,14-15,17 -18H,10-13H2,1-4H3,(H2,22 ,26)(H,23,28)(H,24,27)(H2 ,25,29,30)/t17-,18-/m0/s1; DYUJUGYKDAQNDY-ROUUACIJSA-N |
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NP(=O)(CNC (=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)N)NC (=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc 1)O; CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P] (O)(=O)CNC(=O)OCc1ccccc1)C(N)=O; CC(C)C[ CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O) OCc1ccccc1)C(N)=O |
JC96 |
| 8950 | 79F | 1 | C18 H28 N3 O8 P | InChI=1S/C18H28N3O8P/c1-1 2(2)8-14(17(24)25)20-16(2 3)15(9-22)21-30(27,28)11- 19-18(26)29-10-13-6-4-3-5 -7-13/h3-7,12,14-15,22H,8 -11H2,1-2H3,(H,19,26)(H,2 0,23)(H,24,25)(H2,21,27,2 8)/t14-,15-/m0/s1; SSYZVHUEGYLORV-GJZGRUSLSA-N |
CC(C)C[C@H](NC(=O)[C@H](CO)N[P](O)(=O)CN C(=O)OCc1ccccc1)C(O)=O; CC(C)C[CH](NC(=O )[CH](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C( O)=O; CC(C)CC(C(=O)O)NC(=O)C(CO)NP(=O)(C NC(=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)O) NC(=O)[C@H](CO)NP(=O)(CNC(=O)OCc1ccccc1) O |
(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid |
| 8951 | 79G ZINC000584905259 |
4 | C31 H39 N3 O6 S | InChI=1S/C31H39N3O6S/c1-2 1(2)19-34(41(37,38)25-12- 10-24(39-3)11-13-25)20-29 (35)28(17-22-7-5-4-6-8-22 )33-31(36)23-9-14-30-26(1 8-23)27(32)15-16-40-30/h4 -14,18,21,27-29,35H,15-17 ,19-20,32H2,1-3H3,(H,33,3 6)/t27-,28-,29-/m0/s1; YPJHJNRFPZWLPW-AWCRTANDSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O )[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N) c4c3; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc 3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC; O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC( =O)c3ccc2OCCC(c2c3)N)Cc4ccccc4; CC(C)CN( C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2 )[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC; C Oc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[ CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3 |
(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide |
| 8952 | 79H ZINC000584905046 |
1 | C17 H21 N7 O | InChI=1S/C17H21N7O/c1-11( 2)14-15(13-9-19-23(10-13) 6-5-22(3)4)21-16-12(7-18) 8-20-24(16)17(14)25/h8-11 ,14H,5-6H2,1-4H3/t14-/m1/ s1; IHWTUDNGWXTJCT-CQSZACIVSA-N |
CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN (C)C; CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3c nn(CCN(C)C)c3; CC(C)[C@H]1C(=O)n2ncc(C#N )c2N=C1c3cnn(CCN(C)C)c3 |
5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 8953 | 79I | 0 | C7 H13 N3 O | InChI=1S/C7H13N3O/c8-4-6( 9)3-5-1-2-10-7(5)11/h4-6, 8H,1-3,9H2,(H,10,11)/b8-4 +/t5-,6-/m0/s1; OHRRKDZXFJDVKI-PYLJCTLUSA-N |
N[CH](C[CH]1CCNC1=O)C=N; [H]/N=C/[C@H](C [C@@H]1CCNC1=O)N; C1CNC(=O)C1CC(C=N)N; N [C@@H](C[C@@H]1CCNC1=O)C=N |
3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one |
| 8954 | 79J | 12 | C13 H21 N O10 | InChI=1S/C13H21NO10/c1-5( 16)14-9-8(23-6(2)17)3-13( 22,12(20)21)24-11(9)10(19 )7(18)4-15/h7-11,15,18-19 ,22H,3-4H2,1-2H3,(H,14,16 )(H,20,21)/t7-,8-,9+,10+, 11+,13+/m0/s1; LVBIMVQYUKOENY-DQBXORCPSA-N |
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC (=O)C; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H] 1[C@@H]([C@H](CO)O)O)(C(=O)O)O)OC(=O)C; CC(=O)N[CH]1[CH](C[C](O)(O[CH]1[CH](O)[C H](O)CO)C(O)=O)OC(C)=O; CC(=O)N[C@@H]1[C @H](C[C@@](O)(O[C@H]1[C@H](O)[C@@H](O)CO )C(O)=O)OC(C)=O; C(O)(=O)C1(CC(OC(C)=O)C (C(O1)C(C(CO)O)O)NC(=O)C)O |
4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-galacto-non-2-ulosonic acid |
| 8955 | 79K CHEMBL2178578 DB15250 ZINC000038562120 |
2 | C22 H21 Cl N2 O4 S | InChI=1S/C22H21ClN2O4S/c1 -22(2,3)16-4-7-18(8-5-16) 30(28,29)24-20-9-6-17(23) 14-19(20)21(26)15-10-12-2 5(27)13-11-15/h4-14,24H,1 -3H3; JRWROCIMSDXGOZ-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)c c2C(=O)c3cc[n+]([O-])cc3; CC(C)(C)c1ccc( cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3 )[O-])Cl |
Vercirnon |
| 8956 | 79L ZINC000584905206 |
10 | C31 H44 N4 O7 | InChI=1S/C31H44N4O7/c1-21 (20-36)29(38)26(17-23-7-5 -4-6-8-23)33-31(40)27(18- 24-9-11-25(41-3)12-10-24) 34-30(39)22(2)32-28(37)19 -35-13-15-42-16-14-35/h4- 12,21-22,26-27,29,36,38H, 13-20H2,1-3H3,(H,32,37)(H ,33,40)(H,34,39)/t21-,22- ,26+,27+,29+/m1/s1; SLVOSRJOLWNALP-UPQXLTCGSA-N |
COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOC C2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO )cc1; C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)N C(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C) NC(=O)CN3CCOCC3)O; CC(CO)C(C(Cc1ccccc1)N C(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3 CCOCC3)O; COc1ccc(C[C@H](NC(=O)[C@@H](C) NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[ C@@H](O)[C@H](C)CO)cc1 |
(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
| 8957 | 79M ZINC000098208566 |
44 | C19 H36 O4 | InChI=1S/C19H36O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-19(22)23-17-18(21)16 -20/h9-10,18,20-21H,2-8,1 1-17H2,1H3/b10-9-/t18-/m1 /s1; OWGMAJRKMYGYBQ-HJCTWCACSA-N |
CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O; O= C(OCC(O)CO)CCCCC\C=C/CCCCCCCC; CCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCC\C=C/CC CCCC(=O)OC[C@H](O)CO; CCCCCCCCC=CCCCCCC( =O)OCC(CO)O |
(2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate; [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate |
| 8958 | 79N ZINC000221534416 |
14 | C19 H36 O4 | InChI=1S/C19H36O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-19(22)23-17-18(21)16 -20/h9-10,18,20-21H,2-8,1 1-17H2,1H3/b10-9-/t18-/m0 /s1; OWGMAJRKMYGYBQ-LPADLIQXSA-N |
CCCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO; O= C(OCC(O)CO)CCCCC\C=C/CCCCCCCC; CCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC=CCCCC CC(=O)OCC(CO)O; CCCCCCCC/C=C\CCCCCC(=O)O C[C@H](CO)O |
(2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate |
| 8959 | 79O CHEMBL2035603 ZINC000084714635 |
1 | C16 H8 Br Cl N2 O2 | InChI=1S/C16H8BrClN2O2/c1 7-8-5-6-12-10(7-8)13-14(2 2-12)16(21)20-15(19-13)9- 3-1-2-4-11(9)18/h1-7H,(H, 19,20,21); UGRPNQCFWPYERM-UHFFFAOYSA-N |
Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3 ; Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O) N2; c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2 )Br)Cl |
8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
| 8960 | 79P ZINC000584905109 |
21 | C32 H43 N5 O6 | InChI=1S/C32H43N5O6/c1-21 (20-38)30(40)27(16-23-8-4 -3-5-9-23)35-32(42)28(17- 24-18-33-26-11-7-6-10-25( 24)26)36-31(41)22(2)34-29 (39)19-37-12-14-43-15-13- 37/h3-11,18,21-22,27-28,3 0,33,38,40H,12-17,19-20H2 ,1-2H3,(H,34,39)(H,35,42) (H,36,41)/t21-,22-,27+,28 +,30+/m1/s1; OMCVZYCNWOQLDV-WZPPRZIKSA-N |
C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH ](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C N4CCOCC4; C[C@H](CO)[C@H](O)[C@H](Cc1ccc cc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O) [C@@H](C)NC(=O)CN4CCOCC4; CC(CO)C(C(Cc1c cccc1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C( C)NC(=O)CN4CCOCC4)O; C[C@H](CO)[C@@H]([C @H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3c2cc cc3)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4)O |
(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
| 8961 | 79Q CHEMBL2316207 ZINC000095594680 |
1 | C35 H33 F N4 O4 | InChI=1S/C35H33FN4O4/c36- 31-13-11-28(22-32(31)39-3 5(43)24-4-2-1-3-5-24)38-2 7-10-12-29-25(20-27)8-6-2 3-7-9-26(21-30(23)33(29)4 1)34(42)37-14-15-40-16-18 -44-19-17-40/h1-5,7,9-13, 20-22,38H,6,8,14-19H2,(H, 37,42)(H,39,43); JWZSSEWMVYKYKW-UHFFFAOYSA-N |
Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O) NCCN5CCOCC5)cc1NC(=O)c6ccccc6; c1ccc(cc1 )C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc 5C4=O)C(=O)NCCN6CCOCC6 |
3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide |
| 8962 | 79R ZINC000584905087 |
1 | C25 H26 N6 O2 | InChI=1S/C25H26N6O2/c1-15 -6-4-5-7-20(15)31-22-18-1 0-11-27-23(18)28-14-19(22 )29-24(31)21-9-8-17(33-21 )12-16(13-26)25(32)30(2)3 /h8-12,14-15,20H,4-7H2,1- 3H3,(H,27,28)/b16-12-/t15 -,20+/m1/s1; LVVYJCDRPPCFEQ-YXEVWGHGSA-N |
C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c2 3)c5oc(cc5)\C=C(C#N)/C(=O)N(C)C; C[C@@H] 1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o 5)/C=C(/C#N)\C(=O)N(C)C; C[CH]1CCCC[CH]1 n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N) C(=O)N(C)C; CC1CCCCC1n2c3c4cc[nH]c4ncc3n c2c5ccc(o5)C=C(C#N)C(=O)N(C)C |
(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide |
| 8963 | 79S ZINC000584904880 |
1 | C25 H28 N6 O2 | InChI=1S/C25H28N6O2/c1-15 -6-4-5-7-20(15)31-22-18-1 0-11-27-23(18)28-14-19(22 )29-24(31)21-9-8-17(33-21 )12-16(13-26)25(32)30(2)3 /h8-11,14-16,20H,4-7,12H2 ,1-3H3,(H,27,28)/t15-,16+ ,20+/m1/s1; AMJNKQADUVRGCR-GUXCAODWSA-N |
C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2 c5ccc(o5)C[C@@H](C#N)C(=O)N(C)C; C[C@@H] 1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc( C[C@@H](C#N)C(=O)N(C)C)cc5; CC1CCCCC1n2c 3c4cc[nH]c4ncc3nc2c5ccc(o5)CC(C#N)C(=O)N (C)C; C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4 c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5 |
(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide |
| 8964 | 79T ZINC000584905015 |
1 | C24 H24 N6 O2 | InChI=1S/C24H24N6O2/c1-29 (2)24(31)15(13-25)12-17-8 -9-20(32-17)23-28-19-14-2 7-22-18(10-11-26-22)21(19 )30(23)16-6-4-3-5-7-16/h8 -12,14,16H,3-7H2,1-2H3,(H ,26,27)/b15-12-; GJMZWYLOARVASY-QINSGFPZSA-N |
CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4 c3n2C5CCCCC5)C#N; CN(C)C(=O)C(=Cc1ccc(o1 )c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N; CN (C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4 c3n2C5CCCCC5)C#N |
2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide |
| 8965 | 79U CHEMBL3931161 ZINC000584905118 |
1 | C24 H17 Cl F3 N3 O4 | InChI=1S/C24H17ClF3N3O4/c 1-30(2)22(32)14-8-11-19-1 6(12-14)21(29-31(19)15-9- 6-13(7-10-15)23(33)34)35- 20-17(24(26,27)28)4-3-5-1 8(20)25/h3-12H,1-2H3,(H,3 3,34); PRFOAGMHUSKCKE-UHFFFAOYSA-N |
CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F )F)c2c1)c4ccc(cc4)C(O)=O; CN(C)C(=O)c1cc c2c(c1)c(nn2c3ccc(cc3)C(=O)O)Oc4c(cccc4C l)C(F)(F)F |
4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid |
| 8966 | 79V CHEMBL4440470 ZINC000095897782 |
15 | C17 H15 F N2 O | InChI=1S/C17H15FN2O/c18-1 4-4-2-1-3-13(14)11-5-7-12 (8-6-11)17-15(9-19)20-16( 17)10-21/h1-8,15-17,20-21 H,10H2/t15-,16-,17-/m0/s1; RECLLIAWOQFAMC-ULQDDVLXSA-N |
c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H ]3C#N)CO)F; OC[CH]1N[CH](C#N)[CH]1c2ccc( cc2)c3ccccc3F; c1ccc(c(c1)c2ccc(cc2)C3C( NC3C#N)CO)F; C(C1NC(C#N)C1c3ccc(c2c(cccc 2)F)cc3)O; OC[C@@H]1N[C@@H](C#N)[C@@H]1c 2ccc(cc2)c3ccccc3F |
(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile; BRD4592 |
| 8967 | 79W ZINC000098208567 |
1 | C11 H10 O4 S | InChI=1S/C11H10O4S/c12-6- 8-2-1-3-9(4-8)11-5-10(13) 7-16(11,14)15/h1-4,6,11H, 5,7H2/t11-/m0/s1; YIJQNPNARRVHGF-NSHDSACASA-N |
O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O; O =S2(=O)CC(=O)CC2c1cc(C=O)ccc1; O=Cc1cccc (c1)[CH]2CC(=O)C[S]2(=O)=O; c1cc(cc(c1)[ C@@H]2CC(=O)CS2(=O)=O)C=O; c1cc(cc(c1)C2 CC(=O)CS2(=O)=O)C=O |
3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE |
| 8968 | 79X ZINC000033963622 |
4 | C17 H13 N O4 | InChI=1S/C17H13NO4/c1-21- 15-7-11-12(8-16(15)22-2)1 7(20)18-13-4-3-10(19)5-9( 13)6-14(11)18/h3-8,19H,1- 2H3; IRPIYZBBHNVOHO-UHFFFAOYSA-N |
COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O; COc1cc2C(=O)n3c4ccc(O)cc4cc3c2cc1OC; O=C 3c4c(c2cc1c(ccc(O)c1)n23)cc(OC)c(OC)c4 |
2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one |
| 8969 | 79Y CHEMBL4086393 ZINC000584905091 |
1 | C18 H19 N5 O4 S2 | InChI=1S/C18H19N5O4S2/c1- 29(25,26)23-8-9-27-15(10- 23)14-11-28-18(22-14)12-4 -2-3-5-13(12)21-17(24)16- 19-6-7-20-16/h2-7,11,15H, 8-10H2,1H3,(H,19,20)(H,21 ,24)/t15-/m0/s1; MPCBXJASUBLGMA-HNNXBMFYSA-N |
C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3 )NC(c4nccn4)=O; CS(=O)(=O)N1CCO[C@@H](C1 )c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4; C[S] (=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC (=O)c4[nH]ccn4; CS(=O)(=O)N1CCOC(C1)c2cs c(n2)c3ccccc3NC(=O)c4[nH]ccn4; C[S](=O)( =O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O )c4[nH]ccn4 |
N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide |
| 8970 | 79Z CHEMBL1092581 DB07238 ZINC000030691787 |
4 | C22 H23 F N2 O5 S | InChI=1S/C22H23FN2O5S/c1- 24-22(27)20-17-11-16(13-3 -4-13)18(25(9-10-26)31(2, 28)29)12-19(17)30-21(20)1 4-5-7-15(23)8-6-14/h5-8,1 1-13,26H,3-4,9-10H2,1-2H3 ,(H,24,27); WTDWVLJJJOTABN-UHFFFAOYSA-N |
CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO) S(=O)(=O)C)C4CC4; CNC(=O)c1c(oc2cc(N(CCO )[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4; O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F) cc2)c3)C4CC4)CCO)C |
5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide |
| 8971 | 7A0 | 4 | C33 H45 F N8 O9 P | InChI=1S/C33H44FN8O9P/c1- 2-36-30-22(31(45)37-12-15 -41-13-4-3-5-14-41)8-10-2 4(39-30)21-7-9-25(23(34)1 6-21)40-33(46)38-17-20-6- 11-27(35)42(18-20)32-29(4 4)28(43)26(51-32)19-50-52 (47,48)49/h6-11,16,18,26, 28-29,32,35,43-44H,2-5,12 -15,17,19H2,1H3,(H6,36,37 ,38,39,40,45,46,47,48,49) /p+1/t26-,28-,29-,32-/m1/ s1; AJNBKKWBUIHYFX-DWCTZGTLSA-O |
CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc ([n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO P(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5; CCNc1n c(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4c cc(N)[n+](c4)[C@@H]5O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]5O)c(F)c3; CCNc1c(ccc(n1) c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)C4C(C (C(O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5 ; CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC( =O)NCc4ccc(N)[n+](c4)[CH]5O[CH](CO[P](O) (O)=O)[CH](O)[CH]5O)c(F)c3 |
|
| 8972 | 7A1 | 2 | C28 H35 F N8 O2 | InChI=1S/C28H35FN8O2/c1-2 -31-26-21(27(38)32-12-15- 37-13-4-3-5-14-37)8-10-23 (35-26)20-7-9-24(22(29)16 -20)36-28(39)34-18-19-6-1 1-25(30)33-17-19/h6-11,16 -17H,2-5,12-15,18H2,1H3,( H2,30,33)(H,31,35)(H,32,3 8)(H2,34,36,39); JXVZQJNZEWWAKF-UHFFFAOYSA-N |
CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O )NCc4ccc(N)nc4)c(F)c3; CCNc1c(ccc(n1)c2c cc(c(c2)F)NC(=O)NCc3ccc(nc3)N)C(=O)NCCN4 CCCCC4 |
6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide |
| 8973 | 7A2 ZINC000001656424 |
3 | C6 H8 O8 | InChI=1S/C6H8O8/c7-2(8)1- 6(14,5(12)13)3(9)4(10)11/ h3,9,14H,1H2,(H,7,8)(H,10 ,11)(H,12,13)/t3-,6-/m0/s 1; ZMJBYMUCKBYSCP-DZSWIPIPSA-N |
C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O; C(CC(C( O)C(O)=O)(C(=O)O)O)(=O)O; O[CH](C(O)=O)[ C](O)(CC(O)=O)C(O)=O; C(C(=O)O)[C@]([C@H ](C(=O)O)O)(C(=O)O)O; O[C@@H](C(O)=O)[C@ @](O)(CC(O)=O)C(O)=O |
3-C-carboxy-2-deoxy-L-threo-pentaric acid |
| 8974 | 7A3 CHEMBL118715 ZINC000001656422 |
2 | C6 H8 O8 | InChI=1S/C6H8O8/c7-2(8)1- 6(14,5(12)13)3(9)4(10)11/ h3,9,14H,1H2,(H,7,8)(H,10 ,11)(H,12,13)/t3-,6+/m1/s 1; ZMJBYMUCKBYSCP-CVYQJGLWSA-N |
OC(CC(=O)O)(C(C(O)=O)O)C(O)=O; C(C(=O)O) C(C(C(=O)O)O)(C(=O)O)O; O[C@H](C(O)=O)[C @@](O)(CC(O)=O)C(O)=O; C(C(=O)O)[C@]([C@ @H](C(=O)O)O)(C(=O)O)O; O[CH](C(O)=O)[C] (O)(CC(O)=O)C(O)=O |
3-C-carboxy-2-deoxy-D-erythro-pentaric acid |
| 8975 | 7A4 CHEMBL2337793 ZINC000064633831 |
9 | C22 H21 F O2 | InChI=1S/C22H21FO2/c1-13( 2)16-6-4-15(5-7-16)10-19- 14(3)20(12-22(24)25)21-11 -17(23)8-9-18(19)21/h4-11 ,13H,12H2,1-3H3,(H,24,25) /b19-10-; QCXBVGNDRYQVJO-GRSHGNNSSA-N |
CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC( =O)O; CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C( C)C)F)CC(=O)O; CC(C)c1ccc(cc1)C=C2C(=C(C C(O)=O)c3cc(F)ccc23)C; CC(C)c1ccc(cc1)\C =C2\C(=C(CC(O)=O)c3cc(F)ccc23)C; c3(ccc( /C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C( C)C |
[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid |
| 8976 | 7A5 CHEMBL4586628 ZINC000210833955 |
1 | C18 H25 F3 N4 O3 | InChI=1S/C18H25F3N4O3/c1- 11(2)13(26)9-25-14(18(19, 20)21)4-5-24-16(27)8-15(2 2-17(24)25)23-6-7-28-10-1 2(23)3/h8,11-12,14H,4-7,9 -10H2,1-3H3/t12-,14+/m1/s 1; ITCIAOUZMPREOO-OCCSQVGLSA-N |
C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2 )CC(=O)C(C)C)C(F)(F)F; CC(C)C(=O)CN1[CH] (CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F) F; CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O )C(C)C)C(F)(F)F; CC(C)C(=O)CN1[C@@H](CCN 2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F; FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2C C3)CC(=O)C(C)C |
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
| 8977 | 7A6 | 1 | C14 H21 N5 O2 S | InChI=1S/C14H21N5O2S/c1-2 -3-22-5-8-12(20)13(21)10( 19-8)7-4-16-11-9(7)17-6-1 8-14(11)15/h4,6,8,10,12-1 3,16,19-21H,2-3,5H2,1H3,( H2,15,17,18)/t8-,10+,12-, 13+/m1/s1; SMSLFFRQRVMFGA-LGOOBZPGSA-N |
OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N; CCCS CC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)O; CCCSC [CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)nc nc23; CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1) c2c[nH]c3c2ncnc3N)O)O; CCCSC[C@H]1N[C@H] ([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23 |
(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol |
| 8978 | 7A7 | 3 | C18 H14 F N5 O2 S | InChI=1S/C18H14FN5O2S/c1- 25-9-3-4-11(10(19)7-9)23- 17-14-12(21-8-22-17)5-6-1 3-15(14)27-18(24-13)16(20 )26-2/h3-8,20H,1-2H3,(H,2 1,22,23)/b20-16+; RYBNARZBIXTFJS-CAPFRKAQSA-N |
COc1ccc(c(c1)F)Nc2c3c(ccc4c3sc(n4)C(=N)O C)ncn2; COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC )cc4F)c23)n1; [H]/N=C(\c1nc2ccc3c(c2s1)c (ncn3)Nc4ccc(cc4F)OC)/OC |
methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate |
| 8979 | 7A8 DB01802 ZINC000005964439 |
2 | C9 H17 N | InChI=1S/C9H17N/c1-8-4-6- 9(7-5-8)10(2)3/h4,9H,5-7H 2,1-3H3/t9-/m0/s1; LDFVYCXKPXXSNO-VIFPVBQESA-N |
CN(C)[CH]1CCC(=CC1)C; N(C)(C)C1CC=C(C)CC 1; CN(C)[C@@H]1CCC(=CC1)C; CC1=CCC(CC1)N (C)C; CC1=CC[C@@H](CC1)N(C)C |
(1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE; (4R)-7AZA-7,8-DIHYDROLIMONENE |
| 8980 | 7A9 CHEMBL1276421 ZINC000006094354 |
13 | C19 H24 N2 O | InChI=1S/C19H24N2O/c22-19 -16-6-2-4-14-3-1-5-15(18( 14)16)11-21(19)17-12-20-9 -7-13(17)8-10-20/h2,4,6,1 3,15,17H,1,3,5,7-12H2/t15 -,17+/m0/s1; CPZBLNMUGSZIPR-DOTOQJQBSA-N |
O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC 5; O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN 5CCC4CC5; c1cc2c3c(c1)C(=O)N(C[C@@H]3CCC 2)[C@@H]4CN5CCC4CC5; c1cc2c3c(c1)C(=O)N( CC3CCC2)C4CN5CCC4CC5 |
palonosetron |
| 8981 | 7AA | 2 | C17 H11 Cl2 N5 O S | InChI=1S/C17H11Cl2N5OS/c1 -25-15(20)17-24-12-5-4-11 -13(14(12)26-17)16(22-7-2 1-11)23-10-3-2-8(18)6-9(1 0)19/h2-7,20H,1H3,(H,21,2 2,23)/b20-15+; QSGKPYRFWJINEH-HMMYKYKNSA-N |
COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4 Cl)Cl; COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl) cc4Cl)c23)n1 |
methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate |
| 8982 | 7AB | 1 | C21 H28 O | InChI=1S/C21H28O/c1-16(19 -10-8-18(9-11-19)13-15-22 )7-12-20-17(2)6-5-14-21(2 0,3)4/h7-8,10,12-13,15H,5 -6,9,11,14H2,1-4H3/b12-7+ ,18-13-,19-16-; QLEXUFWJSPRFOP-LCYNHIKNSA-N |
C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C) =[C@H]C=O; CC1=C(C(CCC1)(C)C)C=CC(=C2CCC (=CC=O)C=C2)C; CC1=C(C(CCC1)(C)C)/C=C/C( =C/2\CC/C(=C\C=O)/C=C2)/C; CC1=C(\C=C\C( C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1; CC1= C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1 |
(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde |
| 8983 | 7AC CHEMBL272114 DB07239 ZINC000029125222 |
4 | C16 H13 Cl N4 | InChI=1S/C16H13ClN4/c1-21 -9-20-14-6-10(7-18)15(12( 8-19)16(14)21)11-4-2-3-5- 13(11)17/h2-6,9H,8,19H2,1 H3; YJLVMTVZVJSNHG-UHFFFAOYSA-N |
Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C; Cn1cn c2c1c(c(c(c2)C#N)c3ccccc3Cl)CN; Cn1cnc2c c(C#N)c(c(CN)c12)c3ccccc3Cl |
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile |
| 8984 | 7AD CHEMBL287038 DB02842 ZINC000005957683 |
0 | C19 H22 N4 O | InChI=1S/C19H22N4O/c1-23( 2)12-6-11-21-19(24)15-9-5 -8-14-17(20)13-7-3-4-10-1 6(13)22-18(14)15/h3-5,7-1 0H,6,11-12H2,1-2H3,(H2,20 ,22)(H,21,24); VNWAULKXOPRJEL-UHFFFAOYSA-N |
CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12; O =C(c2cccc1c(c3c(nc12)cccc3)N)NCCCN(C)C; CN(C)CCCNC(=O)c1cccc2c1nc3ccccc3c2N |
9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMIDE |
| 8985 | 7AE CHEMBL4094158 ZINC000584905233 |
1 | C22 H26 N6 O5 S2 | InChI=1S/C22H26N6O5S2/c1- 35(30,31)28-8-11-33-19(13 -28)18-14-34-22(26-18)16- 12-15(27-6-9-32-10-7-27)2 -3-17(16)25-21(29)20-23-4 -5-24-20/h2-5,12,14,19H,6 -11,13H2,1H3,(H,23,24)(H, 25,29)/t19-/m0/s1; WWTNLDQWEKRXNB-IBGZPJMESA-N |
C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc (ccc3NC(=O)c4[nH]ccn4)N5CCOCC5; CS(=O)(= O)N1CCOC(C1)c2csc(n2)c3cc(ccc3NC(=O)c4[n H]ccn4)N5CCOCC5; C1N(S(C)(=O)=O)CC(OC1)c 2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)= O; C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3c c(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5; CS(=O)( =O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(= O)c4[nH]ccn4)N5CCOCC5 |
N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide |
| 8986 | 7AF ZINC000584905067 |
1 | C21 H36 N3 O5 P | InChI=1S/C21H36N3O5P/c1-1 5(2)11-19(20(25)22-12-17( 5)16(3)4)24-30(27,28)14-2 3-21(26)29-13-18-9-7-6-8- 10-18/h6-10,15-17,19H,11- 14H2,1-5H3,(H,22,25)(H,23 ,26)(H2,24,27,28)/t17-,19 +/m1/s1; JBYBUNCIQMPTHL-MJGOQNOKSA-N |
CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)O Cc1ccccc1)O; CC(C)C[C@H](N[P](O)(=O)CNC( =O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C; C[C @H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OC c1ccccc1)O)C(C)C; CC(C)C[CH](N[P](O)(=O) CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C |
~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
| 8987 | 7AG ZINC000584905210 |
2 | C24 H28 N6 O3 | InChI=1S/C24H28N6O3/c1-17 (18-7-3-2-4-8-18)15-30-16 -21(28-29-30)14-26-22(31) 11-6-12-23(32)27-20-10-5- 9-19(13-20)24(25)33/h2-5, 7-10,13,16-17H,6,11-12,14 -15H2,1H3,(H2,25,33)(H,26 ,31)(H,27,32)/t17-/m0/s1; SWMTYUKJYOOTOO-KRWDZBQOSA-N |
C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C( N)=O)nn1)c3ccccc3; C[C@@H](Cn1cc(CNC(=O) CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3; CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C (=O)N)c3ccccc3; C[C@@H](Cn1cc(nn1)CNC(=O )CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3 |
~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide |
| 8988 | 7AH CHEMBL3344386 ZINC000098208568 |
1 | C21 H22 F N3 O | InChI=1S/C21H22FN3O/c22-1 6-3-1-14(2-4-16)11-21(26) 25-17-5-6-20-18(12-17)19( 13-24-20)15-7-9-23-10-8-1 5/h1-6,12-13,15,23-24H,7- 11H2,(H,25,26); UQJDOYKPKPJIFW-UHFFFAOYSA-N |
Fc1ccc(cc1)CC(=O)Nc2ccc3ncc(c3c2)C4CCNCC 4; Fc1ccc(CC(=O)Nc2ccc3[nH]cc(C4CCNCC4)c 3c2)cc1; c1cc(ccc1CC(=O)Nc2ccc3c(c2)c(c[ nH]3)C4CCNCC4)F |
2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide |
| 8989 | 7AI | 4 | C33 H35 F3 N2 O6 S | InChI=1S/C33H35F3N2O6S/c3 4-33(35,36)21-38(24-8-14- 27(15-9-24)43-19-18-37-16 -2-1-3-17-37)45(41,42)29- 20-28-30(22-4-10-25(39)11 -5-22)31(32(29)44-28)23-6 -12-26(40)13-7-23/h4-15,2 8-29,32,39-40H,1-3,16-21H 2/t28-,29+,32+/m0/s1; UFQQFHXFROTTFP-NPLMNSEMSA-N |
c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S( =O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5 )c6ccc(cc6)O)O; Oc1ccc(cc1)C2=C([C@@H]3O [C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4cc c(OCCN5CCCCC5)cc4)c6ccc(O)cc6; c1cc(ccc1 C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4cc c(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O; Oc1ccc( cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(C C(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)c c6; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1c cc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)c c1 |
(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| 8990 | 7AJ | 1 | C24 H28 Cl N5 O2 | InChI=1S/C24H28ClN5O2/c1- 28-6-8-29(9-7-28)10-11-30 -15-18(16-13-22(31-2)23(3 2-3)14-21(16)30)20-12-17- 19(25)4-5-26-24(17)27-20/ h4-5,12-15H,6-11H2,1-3H3, (H,26,27); XVPNLCRXVSZQCC-UHFFFAOYSA-N |
COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(C l)c5c4)c2cc1OC; CN1CCN(CC1)CCn2cc(c3c2cc (c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl; C1N(CC N(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(n ccc4Cl)n5 |
4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine |
| 8991 | 7AK CHEMBL364447 DB20588 |
2 | C33 H55 N O8 | InChI=1S/C33H55NO8/c1-10- 11-12-20(4)31(42-33(34)40 )24(8)29(37)22(6)16-18(2) 15-21(5)28(36)19(3)13-14- 26(35)17-27-23(7)30(38)25 (9)32(39)41-27/h10-15,19- 31,35-38H,1,16-17H2,2-9H3 ,(H2,34,40)/b12-11-,14-13 -,18-15-/t19-,20-,21-,22- ,23-,24-,25+,26+,27-,28-, 29+,30-,31-/m0/s1; AADVCYNFEREWOS-OBRABYBLSA-N |
CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C )CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O)O)O; C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH ](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH ](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C; C [C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H]( C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C @@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](O C(N)=O)[C@@H](C)\C=C/C=C; C[C@H]1[C@@H]( OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\[C@H ](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C @H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(= O)N)O)O)O |
(+)-Discodermolide |
| 8992 | 7AL CHEMBL514096 ZINC000005762419 |
0 | C20 H30 Cl N O4 | InChI=1S/C20H30ClNO4/c1-1 0-13(6-15(24)12-5-17(25)2 2-18(12)26)20(4)9-11(21)8 -19(2,3)16(20)7-14(10)23/ h11-16,23-24H,1,5-9H2,2-4 H3,(H,22,25,26)/t11-,12+, 13-,14-,15-,16-,20+/m0/s1; LCBZIVZSFYGPBC-LWHFJPTFSA-N |
CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O) O)O)C)Cl)C; C[C@]12C[C@H](CC([C@@H]1C[C@ @H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3= O)O)O)(C)C)Cl; OC(CC2C1(C(C(C)(C)CC(C1)C l)CC(O)\C2=C)C)C3CC(NC3=O)=O; CC1(C)C[CH ](Cl)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3 =O)C(=C)[CH](O)C[CH]12; CC1(C)C[C@H](Cl) C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3 =O)C(=C)[C@@H](O)C[C@@H]12 |
Chlorolissoclimide |
| 8993 | 7AM CHEMBL4094213 |
2 | C22 H21 N4 O4 P S | InChI=1S/C22H21N4O4PS/c1- 14-7-9-16(10-8-14)19-12-1 7-20(23-13-24-22(17)32-19 )25-18(21(27)26-31(28,29) 30)11-15-5-3-2-4-6-15/h2- 10,12-13,18H,11H2,1H3,(H, 23,24,25)(H3,26,27,28,29, 30)/t18-/m0/s1; FWELKNKHGIBMRD-SFHVURJKSA-N |
Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(= O)N[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2sc3ncn c(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3 c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc 4ccccc4)C(=O)NP(=O)(O)O; Cc1ccc(cc1)c2cc 3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O |
[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid |
| 8994 | 7AN CHEMBL33171 ZINC000000174849 |
2 | C12 H14 N2 O | InChI=1S/C12H14N2O/c1-9(1 5)13-7-6-10-8-14-12-5-3-2 -4-11(10)12/h2-5,8,14H,6- 7H2,1H3,(H,13,15); NVUGEQAEQJTCIX-UHFFFAOYSA-N |
CC(=O)NCCc1c[nH]c2ccccc12; CC(=O)NCCc1c[ nH]c2c1cccc2 |
~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide; N-acetyltryptamine |
| 8995 | 7AO CHEMBL1822924 ZINC000095617311 |
2 | C43 H65 N5 O9 | InChI=1S/C43H65N5O9/c1-10 -11-14-27(4)40(57-43(55)4 6-20-13-19-45-41(53)33-15 -12-16-34(23-33)47-48-44) 31(8)38(51)29(6)22-25(2)2 1-28(5)37(50)26(3)17-18-3 5(49)24-36-30(7)39(52)32( 9)42(54)56-36/h10-12,14-1 8,21,23,26-32,35-40,49-52 H,1,13,19-20,22,24H2,2-9H 3,(H,45,53)(H,46,55)/b14- 11-,18-17-,25-21-/t26-,27 -,28-,29-,30-,31-,32+,35+ ,36-,37-,38+,39-,40-/m0/s 1; XHLXKZHSJZBMGZ-FVXUXLCOSA-N |
C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H] (C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[ C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H]( OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[C @@H](C)\C=C/C=C; CC1C(OC(=O)C(C1O)C)CC(C =CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC= C)OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-]) O)O)O; C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1 O)C)C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C )/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([ C@@H](C)/C=C\C=C)OC(=O)NCCCNC(=O)c2cccc( c2)N=[N+]=[N-])O)O)O; C[CH](CC(C)=C[CH]( C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[C H](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC (=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[CH] (C)C=CC=C |
[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate |
| 8996 | 7AP ZINC000038792040 |
2 | C9 H12 N6 O2 | InChI=1S/C9H12N6O2/c1-3(1 6)6(17)4-2-12-8-5(13-4)7( 10)14-9(11)15-8/h2-3,6,16 -17H,1H3,(H4,10,11,12,14, 15)/t3-,6+/m0/s1; ADPRPNXHOYFHIT-BBIVZNJYSA-N |
n1c2c(ncc1C(O)C(O)C)nc(nc2N)N; C[C@@H]([ C@H](c1cnc2c(n1)c(nc(n2)N)N)O)O; C[C@H]( O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1; C[CH](O )[CH](O)c1cnc2nc(N)nc(N)c2n1; CC(C(c1cnc 2c(n1)c(nc(n2)N)N)O)O |
(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL; 4-AMINOBIOPTERIN |
| 8997 | 7AR ZINC000004681910 |
2 | C17 H11 Cl2 N O4 | InChI=1S/C17H11Cl2NO4/c18 -12-7-10-11(8-13(12)19)16 (22)20(15(10)21)14(17(23) 24)6-9-4-2-1-3-5-9/h1-5,7 -8,14H,6H2,(H,23,24)/t14- /m1/s1; MYKVEESSMOYIFU-CQSZACIVSA-N |
c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc 3C2=O)Cl)Cl; OC(=O)[C@@H](Cc1ccccc1)N2C( =O)c3cc(Cl)c(Cl)cc3C2=O; c1ccc(cc1)CC(C( =O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl; OC(=O) [CH](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2 =O; c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O )=O)C(=O)O)c3 |
(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid |
| 8998 | 7AS | 1 | C25 H29 F4 N3 O3 S | InChI=1S/C25H29F4N3O3S/c1 -23(2,26)14-20(22(33)32-2 4(15-30)12-13-24)31-21(25 (27,28)29)18-6-4-16(5-7-1 8)17-8-10-19(11-9-17)36(3 ,34)35/h4-11,15,20-21,30- 31H,12-14H2,1-3H3,(H,32,3 3)/b30-15-/t20-,21-/m0/s1; ZVRLJSQZXQQABF-OLOBTLGRSA-N |
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(c c2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C= N; [H]/N=C\C1(CC1)NC(=O)[C@H](CC(C)(C)F) N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C (F)(F)F; c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C (NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)( F)F; CC(C)(CC(C(=O)NC1(CC1)C=N)NC(c2ccc( cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F; CC( C)(F)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S] (C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N |
4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide; covalently linked Odanacatib |
| 8999 | 7AT ZINC000098208569 |
0 | C12 H15 N8 O7 P | InChI=1S/C12H15N8O7P/c13- 10-6-7(4-1-16-19-17-4)18- 20(11(6)15-3-14-10)12-9(2 2)8(21)5(27-12)2-26-28(23 ,24)25/h1,3,5,8-9,12,21-2 2H,2H2,(H2,13,14,15)(H,16 ,17,19)(H2,23,24,25)/t5-, 8-,9-,12-/m1/s1; WVKQOUHVRYIFOL-JJNLEZRASA-N |
c1c([nH]nn1)c2c3c(ncnc3n(n2)C4C(C(C(O4)C OP(=O)(O)O)O)O)N; O=P(O)(O)OCC4OC(n2nc(c 1c(ncnc12)N)c3cnnn3)C(O)C4O; c1c([nH]nn1 )c2c3c(ncnc3n(n2)[C@H]4[C@@H]([C@@H]([C@ H](O4)COP(=O)(O)O)O)O)N; Nc1ncnc2n(nc(c3 [nH]nnc3)c12)[CH]4O[CH](CO[P](O)(O)=O)[C H](O)[CH]4O; Nc1ncnc2n(nc(c3[nH]nnc3)c12 )[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C @H]4O |
1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-triazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 7-triazolyl-8-aza-7-deazaadenosine |
| 9000 | 7AU CHEMBL4080621 |
1 | C25 H25 Cl N4 O | InChI=1S/C25H25ClN4O/c1-2 9-24(19-6-8-20(9-7-19)30- 14-12-27-13-15-30)22(18-4 -2-17(16-31)3-5-18)23-21( 26)10-11-28-25(23)29/h2-1 1,27,31H,12-16H2,1H3; LGVBWTYRZTXNEO-UHFFFAOYSA-N |
Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc 4)N5CCNCC5; Cn1c(c(c2c1nccc2Cl)c3ccc(cc3 )CO)c4ccc(cc4)N5CCNCC5; C1CNCCN1c2ccc(cc 2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO |
(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol |