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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 10201 | 89M CHEMBL3752964 |
1 | C35 H48 N4 O3 | InChI=1S/C35H48N4O3/c1-2- 3-4-5-6-9-22-37-35(41)33( 39-34(40)29-16-12-27(24-3 6)13-17-29)23-26-14-20-31 (21-15-26)42-25-30-19-18- 28-10-7-8-11-32(28)38-30/ h7-8,10-11,14-15,18-21,27 ,29,33H,2-6,9,12-13,16-17 ,22-25,36H2,1H3,(H,37,41) (H,39,40)/t27-,29-,33-/m0 /s1; ZGUNTZKJIWJKEH-GSZYCOFVSA-N |
CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3 n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4; CCCCCCC CNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)O Cc4nc3ccccc3cc4; CCCCCCCCNC(=O)[C@H](Cc1 ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4 )CN; CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3 ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4; CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3cccc c3n2)NC(=O)C4CCC(CC4)CN |
Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide |
| 10202 | 89N CHEMBL3188586 ZINC000005112523 |
0 | C4 H8 O2 | InChI=1S/C4H8O2/c5-3-1-2- 4-6/h1-2,5-6H,3-4H2/b2-1+; ORTVZLZNOYNASJ-OWOJBTEDSA-N |
C(C=CCO)O; OC\C=C\CO; OCC=CCO; C(/C=C/CO )O; OC/C=C/CO |
(2E)-but-2-ene-1,4-diol |
| 10203 | 89O CHEMBL31929 ZINC000005670074 |
2 | C21 H20 O8 | InChI=1S/C21H20O8/c1-25-1 5-3-9(4-16(26-2)20(15)23) 17-10-5-13-14(29-8-28-13) 6-11(10)19(22)12-7-27-21( 24)18(12)17/h3-6,12,17-19 ,22-23H,7-8H2,1-2H3/t12-, 17+,18-,19+/m0/s1; YVCVYCSAAZQOJI-JHQYFNNDSA-N |
COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]( [C@@H]5[C@@H]2C(=O)OC5)O)OCO4; COc1cc(cc (OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4c c5OCOc5cc24; COc1cc(cc(c1O)OC)C2c3cc4c(c c3C(C5C2C(=O)OC5)O)OCO4; COc1cc(cc(OC)c1 O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc 5OCOc5cc24 |
(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| 10204 | 89P CHEMBL1672448 ZINC000066076980 |
1 | C29 H22 Cl2 N2 O4 | InChI=1S/C29H22Cl2N2O4/c1 -16(2)28-21(27(33-37-28)2 6-22(30)4-3-5-23(26)31)15 -36-20-10-6-17(7-11-20)18 -8-12-24-19(14-18)9-13-25 (32-24)29(34)35/h3-14,16H ,15H2,1-2H3,(H,34,35); SZUHDKKQQZPOGX-UHFFFAOYSA-N |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc 3)c4ccc5c(c4)ccc(n5)C(=O)O; O=C(O)c5nc1c (cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C (C)C)cc4)cc5; CC(C)c1onc(c1COc2ccc(cc2)c 3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl |
6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid |
| 10205 | 89Q CHEMBL5198692 ZINC000205325397 |
1 | C11 H13 N O2 | InChI=1S/C11H13NO2/c12-11 (13)9-3-5-10(6-4-9)14-7-8 -1-2-8/h3-6,8H,1-2,7H2,(H 2,12,13); SEHBIQLFBDRLMB-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)OCC2CC2; NC(=O)c1ccc(OCC 2CC2)cc1 |
4-(cyclopropylmethoxy)benzamide |
| 10206 | 89R | 1 | C34 H33 F3 Fe N4 O4 | InChI=1S/C34H35F3N4O4.Fe/ c1-6-19-16(3)23-12-24-17( 4)21(8-10-31(42)43)28(39- 24)14-29-22(9-11-32(44)45 )18(5)25(40-29)13-27-20(7 -2)33(34(35,36)37)30(41-2 7)15-26(19)38-23;/h12-15H ,6-11H2,1-5H3,(H4,38,39,4 0,41,42,43,44,45);/q;+2/p -2/b23-12-,24-12-,25-13-, 26-15-,27-13-,28-14-,29-1 4-,30-15-;; CNPAYGPAEWLGQO-MZUFGXIUSA-L |
CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N= C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C (=C3C)CCC(O)=O; CCc1c(C)c2C=C3N=C(C=C4[N @@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C) C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O; CCc1c( c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N 6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC( =O)O)CC)C(F)(F)F)C; FC(F)(F)C1=C(CC)C=2C =C3C(C)=C(CCC(=O)O)C4=CC=5C(CCC(=O)O)=C( C)C6=Cc7c(C)c(CC)c8C=C1N=2[Fe](n78)(N6=5 )N34 |
fluorinated heme |
| 10207 | 89S CHEMBL3753862 |
1 | C31 H46 N4 O3 | InChI=1S/C31H46N4O3/c1-2- 3-4-5-6-7-18-34-31(37)29( 35-30(36)27-12-8-25(22-32 )9-13-27)21-24-10-14-28(1 5-11-24)38-23-26-16-19-33 -20-17-26/h10-11,14-17,19 -20,25,27,29H,2-9,12-13,1 8,21-23,32H2,1H3,(H,34,37 )(H,35,36)/t25-,27-,29-/m 0/s1; ZBCXDUNUUKRQSV-RWPDHJIBSA-N |
CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1 )NC(=O)[CH]3CC[CH](CN)CC3; CCCCCCCCNC(=O )C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3 )CN; CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccnc c2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3; CCC CCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(c c2)OCc3ccncc3; CCCCCCCCNC(=O)[C@H](Cc1cc c(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN |
Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide |
| 10208 | 89T | 1 | C17 H24 N8 O3 S | InChI=1S/C17H24N8O3S/c1-1 1(10-28-4)18-16-8-7-14(23 -29(26,27)25(2)3)17(20-16 )19-12-5-6-13-15(9-12)22- 24-21-13/h5-9,11,23H,10H2 ,1-4H3,(H2,18,19,20)(H,21 ,22,24)/t11-/m0/s1; YQVOHKBYIBRJBY-NSHDSACASA-N |
C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH] nn3)NS(=O)(=O)N(C)C; COC[C@H](C)Nc1ccc(N [S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1; CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3) NS(=O)(=O)N(C)C; COC[CH](C)Nc1ccc(N[S](= O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1 |
N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine |
| 10209 | 89U CHEMBL116173 ZINC000003816587 |
3 | C22 H16 O3 | InChI=1S/C22H16O3/c1-25-2 1-11-10-14(13-20(21)23)12 -19-15-6-2-4-8-17(15)22(2 4)18-9-5-3-7-16(18)19/h2- 13,23H,1H3; MQLACMBJVPINKE-UHFFFAOYSA-N |
COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24; COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc 24; COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cc cc4 |
10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one |
| 10210 | 89V ZINC000000901904 |
2 | C5 H10 O4 | InChI=1S/C5H10O4/c1-5(2,9 )3(6)4(7)8/h3,6,9H,1-2H3, (H,7,8)/t3-/m1/s1; JTEYKUFKXGDTEU-GSVOUGTGSA-N |
CC(C)([C@@H](C(=O)O)O)O; CC(C)(O)[CH](O) C(O)=O; CC(C)(O)[C@H](O)C(O)=O; OC(=O)C( O)C(C)(C)O; CC(C)(C(C(=O)O)O)O |
(2S)-2,3-dihydroxy-3-methylbutanoic acid |
| 10211 | 89W ZINC000019263729 |
3 | C12 H16 N2 O | InChI=1S/C12H16N2O/c15-12 (10-5-2-1-3-6-10)14-11-7- 4-8-13-9-11/h1-3,5-6,11,1 3H,4,7-9H2,(H,14,15)/t11- /m1/s1; ZFLKDMGBVZHBAC-LLVKDONJSA-N |
O=C(NC1CCCNC1)c1ccccc1; c1ccc(cc1)C(=O)N C2CCCNC2; c1ccc(cc1)C(=O)N[C@@H]2CCCNC2; O=C(N[CH]1CCCNC1)c2ccccc2; O=C(N[C@@H]1 CCCNC1)c2ccccc2 |
N-[(3R)-piperidin-3-yl]benzamide |
| 10212 | 89X | 1 | C22 H28 N4 O4 | InChI=1S/C22H28N4O4/c1-15 (2)13-18(24-22(29)23-14-1 6-9-5-3-6-10-16)20(27)25- 19(21(28)26-30)17-11-7-4- 8-12-17/h3-12,15,18-19,30 H,13-14H2,1-2H3,(H,25,27) (H,26,28)(H2,23,24,29)/t1 8-,19+/m0/s1; HNVHIABPJCVMFJ-RBUKOAKNSA-N |
CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)N O)NC(=O)NCc2ccccc2; CC(C)CC(C(=O)NC(c1cc ccc1)C(=O)NO)NC(=O)NCc2ccccc2; CC(C)C[C@ H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO )c2ccccc2; CC(C)C[CH](NC(=O)NCc1ccccc1)C (=O)N[CH](C(=O)NO)c2ccccc2 |
(2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide |
| 10213 | 89Y ZINC000584905408 |
2 | C5 H8 O5 | InChI=1S/C5H8O5/c6-1-5(9) 2-10-4(8)3(5)7/h3,6-7,9H, 1-2H2/t3-,5+/m0/s1; MTSAHRPUAGVYCZ-WVZVXSGGSA-N |
C1[C@@]([C@H](C(=O)O1)O)(CO)O; OC[C]1(O) COC(=O)[CH]1O; OC[C@@]1(O)COC(=O)[C@@H]1 O; OC1C(=O)OCC1(O)CO; C1C(C(C(=O)O1)O)(C O)O |
(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one |
| 10214 | 89Z | 1 | C14 H14 N2 O3 | InChI=1S/C14H14N2O3/c17-1 3-11-6-5-10(7-12(11)14(18 )16-15-13)19-8-9-3-1-2-4- 9/h5-7,9H,1-4,8H2; NLZNAPGLASOXSV-UHFFFAOYSA-N |
c1cc2c(cc1OCC3CCCC3)C(=O)N=NC2=O; O=C1N= NC(=O)c2cc(OCC3CCCC3)ccc12 |
6-(cyclopentylmethoxy)phthalazine-1,4-dione |
| 10215 | 8A0 | 5 | C25 H23 F3 N4 O | InChI=1S/C25H23F3N4O/c1-1 3(2)24(20(12-29)22(30)33- 23-21(24)15(4)31-32-23)17 -9-16(10-18(11-17)25(26,2 7)28)19-8-6-5-7-14(19)3/h 5-11,13H,30H2,1-4H3,(H,31 ,32)/t24-/m0/s1; UBSNISIBQUMDAM-DEOSSOPVSA-N |
Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c( [nH]nc4OC(=C3C#N)N)C)C(C)C; CC(C)[C@]1(c 2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n [nH]c(C)c14)C#N; Cc1ccccc1c2cc(cc(c2)C(F )(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C; CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C )C(=C(N)Oc4n[nH]c(C)c14)C#N |
(4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile; (s)-6-amino-4-isopropyl-3 methyl-4-(2'-methyl-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile |
| 10216 | 8A1 ZINC000012496001 |
2 | C4 H8 O4 | InChI=1S/C4H8O4/c1-4(8,2- 5)3(6)7/h5,8H,2H2,1H3,(H, 6,7)/t4-/m0/s1; DGADNPLBVRLJGD-BYPYZUCNSA-N |
C[C@](CO)(C(=O)O)O; C[C](O)(CO)C(O)=O; C [C@](O)(CO)C(O)=O; CC(CO)(C(=O)O)O; O=C( C(C)(CO)O)O |
(2S)-2,3-dihydroxy-2-methylpropanoic acid |
| 10217 | 8A2 | 3 | C9 H7 Br F2 O | InChI=1S/C9H7BrF2O/c10-7- 5-8(11)6(2-1-3-13)4-9(7)1 2/h3-5H,1-2H2; JXYLPBJZJRAAJO-UHFFFAOYSA-N |
Fc1cc(CCC=O)c(F)cc1Br; c1c(c(cc(c1F)Br)F )CCC=O |
3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal |
| 10218 | 8A3 | 5 | C27 H25 F6 N5 O3 S | InChI=1S/C27H25F6N5O3S/c1 -14(2)26(21(12-34)23(35)4 1-24-22(26)15(3)36-37-24) 18-9-17(10-19(11-18)27(31 ,32)33)16-5-7-20(8-6-16)4 2(39,40)38(4)13-25(28,29) 30/h5-11,14H,13,35H2,1-4H 3,(H,36,37)/t26-/m0/s1; IWWMJNMFKYGJIC-SANMLTNESA-N |
CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3) [S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH] c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc (cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)C C(F)(F)F)C(C)C)C#N)N; Cc1c2c(n[nH]1)OC(= C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S (=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N; CC(C) [C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S]( =O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C) c14)C#N |
4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide; (s)-3'-(6-amino-5-cyano-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-5'-(trifluoromethyl)-[1,1'-biphenyl]-4-sulfonamide |
| 10219 | 8A4 | 2 | C31 H25 Cl2 N5 O2 | InChI=1S/C31H25Cl2N5O2/c1 -37-19-34-18-28(37)31(39, 21-6-9-23(32)10-7-21)22-8 -13-27-25(17-22)29(33)26( 30(36-27)40-2)16-20-4-11- 24(12-5-20)38-15-3-14-35- 38/h3-15,17-19,39H,16H2,1 -2H3/t31-/m1/s1; UWOBQISTECYGOP-WJOKGBTCSA-N |
Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c (c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O; c1cc 4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(O C)n4)Cc5ccc(cc5)n6cccn6)Cl; COc1nc2ccc(c c2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5cc c(Cl)cc5)c6cncn6C; COc1nc2ccc(cc2c(Cl)c1 Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(Cl)cc5)c 6cncn6C; Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c (c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O |
(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol |
| 10220 | 8A5 CHEMBL1364126 ZINC000019633054 |
1 | C13 H19 N O3 | InChI=1S/C13H19NO3/c1-15- 12-4-3-11(9-13(12)16-2)10 -14-5-7-17-8-6-14/h3-4,9H ,5-8,10H2,1-2H3; BVODXXKHVBGLJY-UHFFFAOYSA-N |
COc1ccc(cc1OC)CN1CCOCC1; COc1ccc(cc1OC)C N2CCOCC2; COc1ccc(CN2CCOCC2)cc1OC |
4-[(3,4-dimethoxyphenyl)methyl]morpholine |
| 10221 | 8A6 | 5 | C32 H30 F3 N5 O3 S | InChI=1S/C32H30F3N5O3S/c1 -19(2)31(27(17-36)29(37)4 3-30-28(31)20(3)38-39-30) 24-14-23(15-25(16-24)32(3 3,34)35)22-10-12-26(13-11 -22)44(41,42)40(4)18-21-8 -6-5-7-9-21/h5-16,19H,18, 37H2,1-4H3,(H,38,39)/t31- /m0/s1; DBROLDANENNIQJ-HKBQPEDESA-N |
CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3) [S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH] c(C)c15)C#N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc (cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)C c5ccccc5)C(C)C)C#N)N; CC(C)[C@]1(c2cc(cc (c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc 4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N; Cc1c 2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F )F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C) C)C#N)N |
4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide; 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide |
| 10222 | 8A7 | 4 | C24 H20 N2 O4 S2 | InChI=1S/C24H20N2O4S2/c1- 14-18(25-23(30-14)15-5-3- 2-4-6-15)9-11-29-19-8-7-1 6(21-17(19)10-12-31-21)13 -20-22(27)26-24(28)32-20/ h2-8,10,12,20H,9,11,13H2, 1H3,(H,26,27,28); HAAXAFNSRADSMK-UHFFFAOYSA-N |
Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC 5C(=O)NC(=O)S5; Cc1oc(nc1CCOc2ccc(C[CH]3 SC(=O)NC3=O)c4sccc24)c5ccccc5; c5ccc(c4o c(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n 4)cc5; Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC 3=O)c4sccc24)c5ccccc5 |
(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione; Edaglitazone |
| 10223 | 8A8 | 1 | C15 H16 N2 O3 | InChI=1S/C15H16N2O3/c18-1 4-12-7-6-11(8-13(12)15(19 )17-16-14)20-9-10-4-2-1-3 -5-10/h6-8,10H,1-5,9H2; FJVMZSOVKUYXNA-UHFFFAOYSA-N |
O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12; c1cc2 c(cc1OCC3CCCCC3)C(=O)N=NC2=O |
6-(cyclohexylmethoxy)phthalazine-1,4-dione |
| 10224 | 8AA ZINC000584905432 |
0 | C26 H25 N6 O7 P | InChI=1S/C26H25N6O7P/c1-1 3(33)31(18-7-6-16-8-14-4- 2-3-5-15(14)9-17(16)10-18 )26-28-22-23(29-25(27)30- 24(22)35)32(26)21-11-19(3 4)20(39-21)12-38-40(36)37 /h2-10,19-21,34,36-37H,11 -12H2,1H3,(H3,27,29,30,35 )/t19-,20+,21+/m0/s1; RRBSUYWZIMIROG-PWRODBHTSA-N |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4C6 CC(C(O6)COP(O)O)O)NC(=NC5=O)N; P(OCC6C(C C(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4 )C(C)=O)=O)N)O6)O)(O)O; CC(=O)N(c1ccc2cc 3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[CH]6C [CH](O)[CH](COP(O)O)O6; CC(=O)N(c1ccc2cc 3ccccc3cc2c1)c4nc5c(n4[C@H]6C[C@@H]([C@H ](O6)COP(O)O)O)NC(=NC5=O)N; CC(=O)N(c1cc c2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C @H]6C[C@H](O)[C@@H](COP(O)O)O6 |
8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine |
| 10225 | 8AB ZINC000052783518 |
1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-9-4- 3-5-11(13-9)14-7-6-12-10( 2)8-14/h3-5,10,12H,6-8H2, 1-2H3/t10-/m0/s1; YCMYTWGABUXSEI-JTQLQIEISA-N |
Cc1cccc(n1)N2CCNC(C2)C; C[CH]1CN(CCN1)c2 cccc(C)n2; C[C@H]1CN(CCN1)c2cccc(C)n2; C c1nc(ccc1)N1CC(C)NCC1; Cc1cccc(n1)N2CCN[ C@H](C2)C |
(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine |
| 10226 | 8AC CHEMBL196105 ZINC000001689483 |
14 | C8 H17 N O2 | InChI=1S/C8H17NO2/c9-7-5- 3-1-2-4-6-8(10)11/h1-7,9H 2,(H,10,11); UQXNEWQGGVUVQA-UHFFFAOYSA-N |
C(CCCC(=O)O)CCCN; NCCCCCCCC(O)=O; O=C(O) CCCCCCCN |
8-aminooctanoic acid; 8-aminocaprylic acid |
| 10227 | 8AD CHEMBL286237 ZINC000005957572 |
0 | C20 H24 N4 O | InChI=1S/C20H24N4O/c1-24( 2)13-6-5-12-22-20(25)16-1 0-7-9-15-18(21)14-8-3-4-1 1-17(14)23-19(15)16/h3-4, 7-11H,5-6,12-13H2,1-2H3,( H2,21,23)(H,22,25); AMFZHKPIXJORQY-UHFFFAOYSA-N |
CN(C)CCCCNC(=O)c1cccc2c(N)c3ccccc3nc12; CN(C)CCCCNC(=O)c1cccc2c1nc3ccccc3c2N; O= C(c2cccc1c(c3c(nc12)cccc3)N)NCCCCN(C)C |
9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMIDE |
| 10228 | 8AE CHEMBL5186967 |
1 | C12 H15 N O2 | InChI=1S/C12H15NO2/c13-12 (14)10-4-6-11(7-5-10)15-8 -9-2-1-3-9/h4-7,9H,1-3,8H 2,(H2,13,14); BFGNGDGWDOFCPT-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)OCC2CCC2; NC(=O)c1ccc(OC C2CCC2)cc1 |
4-(cyclobutylmethoxy)benzamide |
| 10229 | 8AF | 0 | C23 H23 N6 O6 P | InChI=1S/C23H23N6O6P/c24- 22-27-20-19(21(31)28-22)2 6-23(29(20)18-9-16(30)17( 35-18)10-34-36(32)33)25-1 3-6-5-12-7-11-3-1-2-4-14( 11)15(12)8-13/h1-6,8,16-1 8,30,32-33H,7,9-10H2,(H,2 5,26)(H3,24,27,28,31)/t16 -,17+,18+/m0/s1; VSBNWWDZIACPPS-RCCFBDPRSA-N |
c1ccc-2c(c1)Cc3c2cc(cc3)Nc4nc5c(n4C6CC(C (O6)COP(O)O)O)NC(=NC5=O)N; NC1=NC(=O)c2n c(Nc3ccc4Cc5ccccc5c4c3)n([C@H]6C[C@H](O) [C@@H](COP(O)O)O6)c2N1; NC1=NC(=O)c2nc(N c3ccc4Cc5ccccc5c4c3)n([CH]6C[CH](O)[CH]( COP(O)O)O6)c2N1; c1ccc-2c(c1)Cc3c2cc(cc3 )Nc4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O) O)O)NC(=NC5=O)N |
[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-ylamino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
| 10230 | 8AG ZINC000058638387 |
0 | C26 H27 N6 O8 P | InChI=1S/C26H27N6O8P/c1-1 3(33)31(18-7-6-16-8-14-4- 2-3-5-15(14)9-17(16)10-18 )26-28-22-23(29-25(27)30- 24(22)35)32(26)21-11-19(3 4)20(40-21)12-39-41(36,37 )38/h2-10,19-21,26,28,34H ,11-12H2,1H3,(H2,36,37,38 )(H3,27,29,30,35)/t19-,20 +,21+,26+/m0/s1; OCECNASCCDEYBO-GQNXPXPTSA-N |
CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4[ C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)N=C( NC5=O)N; CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O )N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O 3)c4ccc5cc6ccccc6cc5c4; CC(=O)N(c1ccc2cc 3ccccc3cc2c1)C4NC5=C(N4C6CC(C(O6)COP(=O) (O)O)O)N=C(NC5=O)N; CC(=O)N([CH]1NC2=C(N =C(N)NC2=O)N1[CH]3C[CH](O)[CH](CO[P](O)( O)=O)O3)c4ccc5cc6ccccc6cc5c4; O=C(N(c3cc 2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N 5)C6OC(C(O)C6)COP(=O)(O)O)C |
8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) |
| 10231 | 8AH | 0 | C12 H18 N5 O7 P | InChI=1S/C12H18N5O7P/c1-4 -14-10(13)7-11(15-4)17(5( 2)16-7)12-9(19)8(18)6(24- 12)3-23-25(20,21)22/h6,8- 9,12,18-19H,3H2,1-2H3,(H2 ,13,14,15)(H2,20,21,22)/t 6-,8-,9-,12-/m1/s1; YUHKBTJEYBIOJY-WOUKDFQISA-N |
O=P(O)(O)OCC1OC(n2c(C)nc3c(N)nc(C)nc32)C (O)C1O; Cc1nc(N)c2nc(C)n([CH]3O[CH](CO[P ](O)(O)=O)[CH](O)[CH]3O)c2n1; Cc1nc(c2c( n1)n(c(n2)C)C3C(C(C(O3)COP(=O)(O)O)O)O)N ; Cc1nc(c2c(n1)n(c(n2)C)[C@H]3[C@@H]([C@ @H]([C@H](O3)COP(=O)(O)O)O)O)N; Cc1nc(N) c2nc(C)n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@ @H](O)[C@H]3O)c2n1 |
5'-O-(dihydroxyphosphanyl)-2,8-dimethyladenosine |
| 10232 | 8AI CHEMBL600773 ZINC000004350610 |
1 | C18 H19 F N2 | InChI=1S/C18H19FN2/c19-13 -9-7-12(8-10-13)11-21-16- 5-1-3-14(16)18(20)15-4-2- 6-17(15)21/h7-10,20H,1-6, 11H2; DTKPOBDBQAIYNS-UHFFFAOYSA-N |
c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F; Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1 |
2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine |
| 10233 | 8AJ CHEMBL337420 ZINC000027329107 |
8 | C20 H19 Cl N4 | InChI=1S/C20H19ClN4/c1-24 (2)11-10-19-22-23-20-13-1 6(14-6-4-3-5-7-14)17-12-1 5(21)8-9-18(17)25(19)20/h 3-9,12-13H,10-11H2,1-2H3; LYLASWLQCMKZAT-UHFFFAOYSA-N |
c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C) c4; CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc 4)Cl; CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)c cc4n12 |
2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine; PF-02929366 |
| 10234 | 8AK ZINC000071186148 |
1 | C11 H16 N2 O2 | InChI=1S/C11H16N2O2/c1-7( 2)13(9-4-5-9)11(14)10-6-8 (3)15-12-10/h6-7,9H,4-5H2 ,1-3H3; KOQGLXMVOJEOLV-UHFFFAOYSA-N |
Cc1cc(no1)C(=O)N(C1CC1)C(C)C; Cc1cc(no1) C(=O)N(C2CC2)C(C)C; CC(C)N(C1CC1)C(=O)c2 cc(C)on2 |
N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide |
| 10235 | 8AM | 1 | C20 H28 F N9 O2 | InChI=1S/C20H28FN9O2/c1-6 -15(31)23-13-9-29(7-12(13 )21)20-25-17(24-14-8-28(4 )27-19(14)32-5)16-18(26-2 0)30(10-22-16)11(2)3/h8,1 0-13H,6-7,9H2,1-5H3,(H,23 ,31)(H,24,25,26)/t12-,13- /m1/s1; MJLFLAORJNTNDV-CHWSQXEVSA-N |
CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3 OC)c4ncn(C(C)C)c4n2; CCC(=O)NC1CN(CC1F)c 2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C; CC C(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(c n3)C(C)C)Nc4cn(nc4OC)C; CCC(=O)N[C@@H]1C N(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C) C)c4n2; C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)n c2OC)c4c(n3)n(cn4)C(C)C)F |
N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| 10236 | 8AN ZINC000004097312 |
1 | C10 H15 N6 O6 P | InChI=1S/C10H15N6O6P/c11- 5-4(1-21-23(18,19)20)22-1 0(7(5)17)16-3-15-6-8(12)1 3-2-14-9(6)16/h2-5,7,10,1 7H,1,11H2,(H2,12,13,14)(H 2,18,19,20)/t4-,5-,7-,10- /m1/s1; WIVGZDLLXCRANL-QYYRPYCUSA-N |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N ; N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O) n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)O)N)O)N; N[C@H]1[C@@H]( O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]( [C@@H]([C@H](O3)COP(=O)(O)O)N)O)N |
3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) |
| 10237 | 8AO | 5 | C31 H27 F3 N4 O3 S | InChI=1S/C31H27F3N4O3S/c1 -18(2)30(26(16-35)28(36)4 1-29-27(30)19(3)37-38-29) 23-13-22(14-24(15-23)31(3 2,33)34)21-9-11-25(12-10- 21)42(39,40)17-20-7-5-4-6 -8-20/h4-15,18H,17,36H2,1 -3H3,(H,37,38)/t30-/m0/s1; PGTUNNBRJSLXTJ-PMERELPUSA-N |
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C( F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C) C)C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc( c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5 )C(C)C)C#N)N; CC(C)[C@]1(c2cc(cc(c2)C(F) (F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C (N)Oc5n[nH]c(C)c15)C#N; CC(C)[C]1(c2cc(c c(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4cc ccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N |
(4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile; (S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3 -c]pyrazole-5-carbonitrile |
| 10238 | 8AP CHEMBL435747 DB07281 ZINC000010339550 |
1 | C12 H13 N3 | InChI=1S/C12H13N3/c13-12- 11(7-4-8-14-12)15-9-10-5- 2-1-3-6-10/h1-8,15H,9H2,( H2,13,14); MUKAGFLFIMVSQN-UHFFFAOYSA-N |
Nc1ncccc1NCc2ccccc2; n2cccc(NCc1ccccc1)c 2N; c1ccc(cc1)CNc2cccnc2N |
N~3~-BENZYLPYRIDINE-2,3-DIAMINE |
| 10239 | 8AQ CHEMBL5185276 |
1 | C15 H21 N O3 | InChI=1S/C15H21NO3/c1-18- 14-9-12(7-8-13(14)15(16)1 7)19-10-11-5-3-2-4-6-11/h 7-9,11H,2-6,10H2,1H3,(H2, 16,17); AELPJNFNRYUNNH-UHFFFAOYSA-N |
COc1cc(OCC2CCCCC2)ccc1C(N)=O; COc1cc(ccc 1C(=O)N)OCC2CCCCC2 |
4-(cyclohexylmethoxy)-2-methoxy-benzamide |
| 10240 | 8AR | 2 | As H O4 | InChI=1S/AsH3O4/c2-1(3,4) 5/h(H3,2,3,4,5)/p-2; DJHGAFSJWGLOIV-UHFFFAOYSA-L |
[O-][As]([O-])(=O)O; O[As]([O-])([O-])=O ; O[As](=O)([O-])[O-] |
hydrogen arsenate |
| 10241 | 8AS CHEMBL1623240 ZINC000001235155 |
0 | C7 H13 N O3 | InChI=1S/C7H13NO3/c9-7(10 )1-2-8-3-5-11-6-4-8/h1-6H 2,(H,9,10); YUYHRSGXZZVNMS-UHFFFAOYSA-N |
C1COCCN1CCC(=O)O; O=C(CCN1CCOCC1)O; OC(= O)CCN1CCOCC1 |
3-(morpholin-4-yl)propanoic acid |
| 10242 | 8AT | 5 | C11 H12 N2 | InChI=1S/C11H12N2/c1-8-7- 10(12)9-5-3-4-6-11(9)13(8 )2/h3-7,12H,1-2H3/b12-10+; LUHYAOUKGPHLIP-ZRDIBKRKSA-N |
CN1C(=CC(=N)c2ccccc12)C; CC1=CC(=N)c2ccc cc2N1C; [H]/N=C/1\C=C(N(c2c1cccc2)C)C |
1,2-dimethylquinolin-4-imine |
| 10243 | 8AU | 5 | C24 H20 Cl F3 N4 O | InChI=1S/C24H20ClF3N4O/c1 -12(2)23(18(11-29)21(30)3 3-22-20(23)13(3)31-32-22) 15-8-14(9-16(10-15)24(26, 27)28)17-6-4-5-7-19(17)25 /h4-10,12H,30H2,1-3H3,(H, 31,32)/t23-/m0/s1; MHJHVTMVGRIZDH-QHCPKHFHSA-N |
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C( F)(F)F)c4ccccc4Cl)C(C)C)C#N)N; Cc1c2c(n[ nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc c4Cl)C(C)C)C#N)N; CC(C)[C]1(c2cc(cc(c2)C (F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c1 4)C#N; CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3 ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N |
(4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile; (S)-6-amino-4-(2'-chloro-5-(trifluoromethyl)-[1,1-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole -5-carbonitrile |
| 10244 | 8AV ZINC000035677023 |
0 | C8 H18 N2 | InChI=1S/C8H18N2/c9-6-8(1 0)7-4-2-1-3-5-7/h7-8H,1-6 ,9-10H2/t8-/m1/s1; ZGITYUSQHMGSRF-MRVPVSSYSA-N |
NC[CH](N)C1CCCCC1; NC(C1CCCCC1)CN; C1CCC (CC1)C(CN)N; C1CCC(CC1)[C@@H](CN)N; NC[C @@H](N)C1CCCCC1 |
(1S)-1-cyclohexylethane-1,2-diamine |
| 10245 | 8AW ZINC000095921029 |
1 | C28 H35 N3 O3 S | InChI=1S/C28H35N3O3S/c1-3 -21(2)27(32)30-24(16-22-1 0-6-4-7-11-22)14-15-25(17 -23-12-8-5-9-13-23)31-28( 33)34-19-26-18-29-20-35-2 6/h4-13,18,20-21,24-25H,3 ,14-17,19H2,1-2H3,(H,30,3 2)(H,31,33)/t21-,24+,25+/ m0/s1; BKYKAZAUMANNMI-FTBPSBKWSA-N |
CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC( =O)OCc2scnc2)Cc3ccccc3; O=C(OCc1scnc1)NC (Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3; C C[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)N C(=O)OCc2cncs2)Cc3ccccc3; CC[C@H](C)C(=O )N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc 2)Cc3ccccc3; CCC(C)C(=O)NC(CCC(Cc1ccccc1 )NC(=O)OCc2cncs2)Cc3ccccc3 |
1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
| 10246 | 8AX CHEMBL1824855 ZINC000072181169 |
2 | C21 H27 Cl F2 N4 O | InChI=1S/C21H27ClF2N4O/c1 -14-7-18(28-20(25)8-14)9- 15-11-27-12-19(15)29-6-5- 26-13-21(23,24)16-3-2-4-1 7(22)10-16/h2-4,7-8,10,15 ,19,26-27H,5-6,9,11-13H2, 1H3,(H2,25,28)/t15-,19+/m 1/s1; UAYPWJGHCQAPDA-BEFAXECRSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)C l)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC( F)(F)c3cccc(Cl)c3)c1; Clc1cccc(c1)C(F)(F )CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N) nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc( Cl)c3)c1; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H ]2OCCNCC(c3cccc(c3)Cl)(F)F |
6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 10247 | 8AY | 0 | C13 H16 N2 O2 S | InChI=1S/C13H16N2O2S/c1-7 (2)8-3-4-10-11(5-8)18-12( 15-10)6-9(14)13(16)17/h3- 5,7,9H,6,14H2,1-2H3,(H,16 ,17)/t9-/m0/s1; FHFZVXAZMGSTPH-VIFPVBQESA-N |
CC(C)c1ccc2nc(C[CH](N)C(O)=O)sc2c1; C(C) (C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2; CC(C)c1 ccc2c(c1)sc(n2)CC(C(=O)O)N; CC(C)c1ccc2n c(C[C@H](N)C(O)=O)sc2c1; CC(C)c1ccc2c(c1 )sc(n2)C[C@@H](C(=O)O)N |
3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine |
| 10248 | 8AZ ZINC000584905433 |
0 | C9 H14 N5 O8 P | InChI=1S/C9H14N5O8P/c15-5 -3(1-21-23(18,19)20)22-9( 6(5)16)14-7-4(12-13-14)8( 17)11-2-10-7/h2-3,5-6,8-9 ,15-17H,1H2,(H,10,11)(H2, 18,19,20)/t3-,5-,6-,8-,9- /m1/s1; SBZIEWBNPJQPBV-TWZMMTIKSA-N |
C1=Nc2c(nnn2[C@H]3[C@@H]([C@@H]([C@H](O3 )COP(=O)(O)O)O)O)[C@H](N1)O; O[CH]1NC=Nc 2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O )[CH]3O; C1=Nc2c(nnn2C3C(C(C(O3)COP(=O)( O)O)O)O)C(N1)O; O[C@H]1NC=Nc2n(nnc12)[C@ @H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3 O |
8-aza-nebularine-5'-monophosphate |
| 10249 | 8B0 | 5 | C25 H20 F3 N5 O | InChI=1S/C25H20F3N5O/c1-1 3(2)24(20(12-30)22(31)34- 23-21(24)14(3)32-33-23)17 -8-16(9-18(10-17)25(26,27 )28)19-7-5-4-6-15(19)11-2 9/h4-10,13H,31H2,1-3H3,(H ,32,33)/t24-/m0/s1; ZYSRKKYQJKRKDR-DEOSSOPVSA-N |
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C #N)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(n[ nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc c4C#N)C(C)C)C#N)N; CC(C)[C]1(c2cc(cc(c2) C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C) c14)C#N; Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc (cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N |
(4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile; (s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile |
| 10250 | 8B1 CHEMBL4517307 |
6 | C31 H47 N5 O4 S | InChI=1S/C31H47N5O4S/c1-4 -28(37)33-25(19-30-34-24- 11-10-23(21(2)3)18-27(24) 41-30)31(39)35-26(22-8-6- 5-7-9-22)20-32-29(38)12-1 3-36-14-16-40-17-15-36/h1 0-11,18,21-22,25-26H,4-9, 12-17,19-20H2,1-3H3,(H,32 ,38)(H,33,37)(H,35,39)/t2 5-,26+/m0/s1; CNJKDQGPBAWNRY-IZZNHLLZSA-N |
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(= O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC (=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C H](CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC(=O)N[ C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H]( CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC(=O)NC(Cc 1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)CCN3C COCC3)C4CCCCC4; O=C(CCN1CCOCC1)NCC(NC(C( NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCC C4 |
N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide |
| 10251 | 8B2 ZINC000001304657 |
1 | C12 H18 N2 O | InChI=1S/C12H18N2O/c1-10( 13)11-2-4-12(5-3-11)14-6- 8-15-9-7-14/h2-5,10H,6-9, 13H2,1H3/t10-/m1/s1; NQOHGGYEBXCWJV-SNVBAGLBSA-N |
CC(N)c1ccc(cc1)N1CCOCC1; C[C@H](c1ccc(cc 1)N2CCOCC2)N; C[C@@H](N)c1ccc(cc1)N2CCOC C2; CC(c1ccc(cc1)N2CCOCC2)N; C[CH](N)c1c cc(cc1)N2CCOCC2 |
(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine |
| 10252 | 8B3 | 5 | C24 H20 F4 N4 O | InChI=1S/C24H20F4N4O/c1-1 2(2)23(18(11-29)21(30)33- 22-20(23)13(3)31-32-22)15 -8-14(9-16(10-15)24(26,27 )28)17-6-4-5-7-19(17)25/h 4-10,12H,30H2,1-3H3,(H,31 ,32)/t23-/m0/s1; ODGVACPFBGBPRF-QHCPKHFHSA-N |
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F )C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C)[C]1(c 2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n [nH]c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C([C@ @]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C) C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3 )C(F)(F)F)c4ccccc4F)C(C)C)C#N)N |
(4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile; (s)-6-amino-4-(2'-fluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol e-5-carbonitrile |
| 10253 | 8B4 | 1 | C11 H16 F N5 O9 P2 | InChI=1S/C11H16FN5O9P2/c1 -11(12)7(18)6(3-24-28(22, 23)26-27(19,20)21)25-8(11 )5-2-14-10-9(13)15-4-16-1 7(5)10/h2,4,6-8,18H,3H2,1 H3,(H,22,23)(H2,13,15,16) (H2,19,20,21)/t6-,7-,8+,1 1-/m1/s1; ITUZUOFEWXEZBP-HGIWHZBTSA-N |
C[C@@]1([C@@H](O[C@@H]([C@H]1O)COP(=O)(O )OP(=O)(O)O)c2cnc3n2ncnc3N)F; CC1(C(OC(C 1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F ; C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O )(O)=O)O[CH]1c2cnc3n2ncnc3N; c2nc1c(ncnn 1c2C3C(F)(C)C(O)C(O3)COP(OP(O)(O)=O)(O)= O)N; C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(= O)O[P](O)(O)=O)O[C@H]1c2cnc3n2ncnc3N |
(1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol |
| 10254 | 8B5 | 1 | C15 H9 Br N2 O3 | InChI=1S/C15H9BrN2O3/c16- 10-3-1-2-9(6-10)8-21-11-4 -5-12-13(7-11)15(20)18-17 -14(12)19/h1-7H,8H2; IBBBSWKNUHVKGM-UHFFFAOYSA-N |
c1cc(cc(c1)Br)COc2ccc3c(c2)C(=O)N=NC3=O; Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1 |
6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione |
| 10255 | 8B6 CHEMBL242711 ZINC000005842977 |
1 | C11 H6 O4 | InChI=1S/C11H6O4/c12-10-2 -1-6-9(15-10)5-8-7(11(6)1 3)3-4-14-8/h1-5,13H; GIJHDGJRTUSBJR-UHFFFAOYSA-N |
c1coc2c1c(c3c(c2)OC(=O)C=C3)O; Oc1c2ccoc 2cc3OC(=O)C=Cc13 |
4-oxidanylfuro[3,2-g]chromen-7-one |
| 10256 | 8B7 | 0 | C18 H32 O15 | InChI=1S/C18H32O15/c1-4-7 (21)9(23)13(27)17(29-4)33 -15-10(24)8(22)5(2-19)31- 18(15)32-14-6(3-20)30-16( 28)12(26)11(14)25/h4-28H, 2-3H2,1H3/t4-,5+,6+,7+,8- ,9+,10-,11+,12+,13-,14+,1 5+,16+,17-,18-/m0/s1; SNFSYLYCDAVZGP-OHWKOEMOSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@ @H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@ H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O )O)O; CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC( C(C3O)O)O)CO)CO)O)O)O)O)O; C[C@@H]1O[C@@ H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O [C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[ C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O; C[CH ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH ]2O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[C H](O)[CH](O)[CH]1O; C3(OC2C(OC1C(C(C(OC1 CO)O)O)O)OC(C(C2O)O)CO)C(O)C(O)C(O)C(O3) C |
6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose |
| 10257 | 8B8 CHEMBL405908 ZINC000003951093 |
1 | C32 H36 N6 O5 | InChI=1S/C32H36N6O5/c1-31 (18-22-19-33-27-9-5-4-8-2 6(22)27,37-30(40)36-23-10 -12-24(13-11-23)38(41)42) 29(39)35-21-32(16-6-3-7-1 7-32)28-15-14-25(43-2)20- 34-28/h4-5,8-15,19-20,33H ,3,6-7,16-18,21H2,1-2H3,( H,35,39)(H2,36,37,40)/t31 -/m0/s1; NNFUWNLENRUDHR-HKBQPEDESA-N |
C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC 3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O) [O-]; COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C@]( C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N +]([O-])=O; CC(Cc1c[nH]c2c1cccc2)(C(=O)N CC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5 )[N+](=O)[O-]; COc1ccc(nc1)C2(CCCCC2)CNC (=O)[C](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5cc c(cc5)[N+]([O-])=O |
(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide |
| 10258 | 8B9 | 0 | C8 H15 N O5 | InChI=1S/C8H15NO5/c1-4(11 )9-7-6(12)2-5(3-10)14-8(7 )13/h5-8,10,12-13H,2-3H2, 1H3,(H,9,11)/t5-,6-,7+,8- /m0/s1; LLRSBEXKLNOWPS-HSNKUXOKSA-N |
CC(=O)N[CH]1[CH](O)C[CH](CO)O[CH]1O; CC( =O)N[C@@H]1[C@@H](O)C[C@@H](CO)O[C@@H]1O ; CC(=O)NC1C(CC(OC1O)CO)O; CC(=O)N[C@@H] 1[C@H](C[C@H](O[C@@H]1O)CO)O |
2-acetamido-2,4-dideoxy-alpha-D-xylo-hexopyranose; N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide; 2-acetamido-2,4-dideoxy-alpha-D-xylo-hexose; 2-acetamido-2,4-dideoxy-D-xylo-hexose; 2-acetamido-2,4-dideoxy-xylo-hexose |
| 10259 | 8BA | 0 | C10 H12 Br N5 O6 P | InChI=1S/C10H12BrN5O6P/c1 1-10-15-7-8(12)13-3-14-9( 7)16(10)6-1-4(17)5(22-6)2 -21-23(18,19)20/h3-6,17H, 1-2H2,(H2,12,13,14)(H,18, 19,20)/t4-,5+,6+/m0/s1; MQSWICGOHWVNLL-KVQBGUIXSA-N |
Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O) (=O)=O)O3)c(Br)nc12; c1nc(c2c(n1)n(c(n2) Br)C3CC(C(O3)COP(=O)(=O)O)O)N; c1nc(c2c( n1)n(c(n2)Br)[C@H]3C[C@@H]([C@H](O3)COP( =O)(=O)O)O)N; Nc1ncnc2n([CH]3C[CH](O)[CH ](CO[P](O)(=O)=O)O3)c(Br)nc12 |
8-bromo-deoxyadenosine-5'-monophosphate |
| 10260 | 8BB | 0 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c11- 8(5-16)12-9(13)6-1-3-7(4- 2-6)10(14)15/h5-7,16H,1-4 ,11H2,(H,12,13)(H,14,15)/ b8-5+/t6-,7-; CDTJVPQETGXMJI-YMPIFHGYSA-N |
C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O; C1CC(C CC1C(=O)NC(=CS)N)C(=O)O; NC(NC(=O)[CH]1C C[CH](CC1)C(O)=O)=CS; O=C(O)C1CCC(C(=O)N C(=C\S)\N)CC1; N\C(NC(=O)[C@H]1CC[C@@H]( CC1)C(O)=O)=C/S |
trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid |
| 10261 | 8BC ZINC000000166840 |
1 | C9 H8 F N O3 | InChI=1S/C9H8FNO3/c1-5(12 )11-7-4-2-3-6(10)8(7)9(13 )14/h2-4H,1H3,(H,11,12)(H ,13,14); IWTHKNXLQDASPO-UHFFFAOYSA-N |
CC(=O)Nc1cccc(c1C(=O)O)F; CC(=O)Nc1cccc( F)c1C(O)=O; O=C(C)Nc1cccc(F)c1C(=O)O |
2-acetamido-6-fluorobenzoic acid |
| 10262 | 8BD DB07282 ZINC000064426426 |
2 | C11 H13 N O4 | InChI=1S/C11H13NO4/c1-15- 10-5-3-2-4-9(10)8-12-16-7 -6-11(13)14/h2-5,8H,6-7H2 ,1H3,(H,13,14)/b12-8-; HNYXMVDBRIIJGT-WQLSENKSSA-N |
COc1ccccc1C=NOCCC(O)=O; COc1ccccc1C=NOCC C(=O)O; COc1ccccc1\C=N/OCCC(=O)O; O=C(O) CCO\N=C/c1ccccc1OC; COc1ccccc1\C=N/OCCC( O)=O |
3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid; (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid |
| 10263 | 8BE CHEMBL5198615 |
1 | C15 H14 Br N O3 | InChI=1S/C15H14BrNO3/c1-1 9-14-8-12(5-6-13(14)15(17 )18)20-9-10-3-2-4-11(16)7 -10/h2-8H,9H2,1H3,(H2,17, 18); XLCVIUNLASFRSY-UHFFFAOYSA-N |
COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br; COc1cc (OCc2cccc(Br)c2)ccc1C(N)=O |
4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide |
| 10264 | 8BF | 1 | C31 H44 O4 | InChI=1S/C31H44O4/c1-20(6 -4-8-28(33)24-11-13-25(32 )14-12-24)26-15-16-27-23( 7-5-17-31(26,27)3)10-9-22 -18-29(34)21(2)30(35)19-2 2/h9-14,20,26-30,32-35H,2 ,4-8,15-19H2,1,3H3/b23-10 +/t20-,26-,27+,28-,29-,30 -,31-/m1/s1; YBYKLULOUNBMJL-PJZOPEKWSA-N |
C[CH](CCC[CH](O)c1ccc(O)cc1)[CH]2CC[CH]3 C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 ; C[C@H](CCC[C@H](c1ccc(cc1)O)O)[C@H]2CC [C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C) [C@@H](C4)O)O)C; C[C@H](CCC[C@@H](O)c1cc c(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C =C\4C[C@@H](O)C(=C)[C@H](O)C\4; CC(CCCC( c1ccc(cc1)O)O)C2CCC3C2(CCCC3=CC=C4CC(C(= C)C(C4)O)O)C |
(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol; 25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-dihydroxyvitamin D3 |
| 10265 | 8BG | 2 | C29 H39 N3 O7 S | InChI=1S/C29H39N3O7S/c1-1 9(2)17-32(40(35,36)22-10- 8-21(30)9-11-22)29(13-14- 29)26(33)24(16-20-6-4-3-5 -7-20)31-28(34)39-25-18-3 8-27-23(25)12-15-37-27/h3 -11,19,23-27,33H,12-18,30 H2,1-2H3,(H,31,34)/t23-,2 4-,25-,26-,27+/m0/s1; WFENPWNMNFDXOO-JSLVBRCRSA-N |
c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)C c4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N; CC(C) CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O )O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c 5ccc(N)cc5; CC(C)CN(C1(CC1)[CH](O)[CH](C c2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S ](=O)(=O)c5ccc(N)cc5; CC(C)CN(C1(CC1)[C@ H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H] 4[C@H]3CCO4)O)S(=O)(=O)c5ccc(cc5)N; CC(C )CN(C1(CC1)C(C(Cc2ccccc2)NC(=O)OC3COC4C3 CCO4)O)S(=O)(=O)c5ccc(cc5)N |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate |
| 10266 | 8BH CHEMBL65827 ZINC000012352657 |
4 | C15 H10 N6 | InChI=1S/C15H10N6/c16-6-9 (14-12(7-17)15(18)21-20-1 4)5-10-8-19-13-4-2-1-3-11 (10)13/h1-5,8,19H,(H3,18, 20,21)/b9-5+; OJMXHLJIMZMFGX-WEVVVXLNSA-N |
c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/c3c(c([nH ]n3)N)C#N; Nc1[nH]nc(C(=Cc2c[nH]c3ccccc2 3)C#N)c1C#N; c1ccc2c(c1)c(c[nH]2)C=C(C#N )c3c(c([nH]n3)N)C#N; Nc1[nH]nc(C(=C/c2c[ nH]c3ccccc23)/C#N)c1C#N |
5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile; Tyrphostin AG 1112 |
| 10267 | 8BI ZINC000225449548 |
1 | C12 H21 N3 | InChI=1S/C12H21N3/c1-9-6- 12(2,3)7-11(9)13-8-10-4-5 -14-15-10/h4-5,9,11,13H,6 -8H2,1-3H3,(H,14,15)/t9-, 11-/m1/s1; VJSXSAJVDGYBFZ-MWLCHTKSSA-N |
C[C@@H]1CC(C[C@H]1NCc2cc[nH]n2)(C)C; C[C @@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2; CC1(C) CC(NCc2cc[NH]n2)C(C)C1; CC1CC(CC1NCc2cc[ nH]n2)(C)C; C[CH]1CC(C)(C)C[CH]1NCc2cc[n H]n2 |
(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine |
| 10268 | 8BJ CHEMBL1213603 ZINC000016052637 |
2 | C9 H16 N2 O4 S | InChI=1S/C9H16N2O4S/c1-2- 10-9-11-5-7(14)6(13)4(3-1 2)15-8(5)16-9/h4-8,12-14H ,2-3H2,1H3,(H,10,11)/t4-, 5-,6-,7-,8-/m1/s1; PPAIMZHKIXDJRN-FMDGEEDCSA-N |
CCN=C1NC2C(C(C(OC2S1)CO)O)O; CCN=C1N[CH] 2[CH](O)[CH](O)[CH](CO)O[CH]2S1; C2(CO)C (O)C(C1NC(/SC1O2)=N/CC)O; CCN=C1N[C@@H]2 [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1; C C/N=C\1/N[C@@H]2[C@H]([C@@H]([C@H](O[C@@ H]2S1)CO)O)O |
(2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol; Thiamet G |
| 10269 | 8BK CHEMBL5185078 |
1 | C11 H10 N2 O2 S | InChI=1S/C11H10N2O2S/c12- 11(14)8-1-3-9(4-2-8)15-6- 10-5-13-7-16-10/h1-5,7H,6 H2,(H2,12,14); QVXUTHMJYRUHJT-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)OCc2cncs2; NC(=O)c1ccc(O Cc2scnc2)cc1 |
4-(1,3-thiazol-5-ylmethoxy)benzamide |
| 10270 | 8BL CHEMBL4084385 |
1 | C31 H42 O4 | InChI=1S/C31H42O4/c1-20(6 -4-8-28(33)24-11-13-25(32 )14-12-24)26-15-16-27-23( 7-5-17-31(26,27)3)10-9-22 -18-29(34)21(2)30(35)19-2 2/h9-14,20,26-27,29-30,32 ,34-35H,2,4-8,15-19H2,1,3 H3/b23-10+/t20-,26-,27+,2 9-,30-,31-/m1/s1; AVOJSQKILRAHNA-SLEIQBAPSA-N |
C[CH](CCCC(=O)c1ccc(O)cc1)[CH]2CC[CH]3C( CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4; CC(CCCC(=O)c1ccc(cc1)O)C2CCC3C2(CCCC3=CC =C4CC(C(=C)C(C4)O)O)C; C[C@H](CCCC(=O)c1 ccc(cc1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3= C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C; C[C@H ](CCCC(=O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/C CC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O )C/4 |
(5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one; 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 |
| 10271 | 8BM CHEMBL4206604 |
2 | C25 H35 N9 O | InChI=1S/C25H35N9O/c1-17( 2)34-16-26-22-23(27-19-5- 7-21(8-6-19)32-13-11-31(4 )12-14-32)29-25(30-24(22) 34)28-20-9-10-33(15-20)18 (3)35/h5-8,16-17,20H,9-15 H2,1-4H3,(H2,27,28,29,30) /t20-/m0/s1; ACTNABQUCQIOKX-FQEVSTJZSA-N |
C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2) cc3)c4ncn(c4n5)C(C)C; CC(C)n1cnc2c1nc(nc 2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C ; CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc (N[C@H]5CCN(C5)C(C)=O)nc12; CC(C)n1cnc2c (Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5) C(C)=O)nc12; CC(C)n1cnc2c1nc(nc2Nc3ccc(c c3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C |
4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium; 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one |
| 10272 | 8BN CHEMBL4297583 DB16690 |
1 | C20 H19 F2 N3 O3 | InChI=1S/C20H19F2N3O3/c1- 10-23-14-6-11(20(26)25(2) 3)7-17(19(14)24-10)28-15- 4-5-27-16-9-12(21)8-13(22 )18(15)16/h6-9,15H,4-5H2, 1-3H3,(H,23,24)/t15-/m0/s 1; CLIQCDHNPDMGSL-HNNXBMFYSA-N |
CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[CH]3CCOc4c c(F)cc(F)c34)c1; Cc1[nH]c2cc(cc(c2n1)O[C @H]3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C; CN(C) C(=O)c1cc2[nH]c(C)nc2c(O[C@H]3CCOc4cc(F) cc(F)c34)c1; Cc1[nH]c2cc(cc(c2n1)OC3CCOc 4c3c(cc(c4)F)F)C(=O)N(C)C |
Tegoprazan |
| 10273 | 8BO | 1 | C32 H46 O4 | InChI=1S/C32H46O4/c1-21(7 -5-9-31(36-4)25-12-14-26( 33)15-13-25)27-16-17-28-2 4(8-6-18-32(27,28)3)11-10 -23-19-29(34)22(2)30(35)2 0-23/h10-15,21,27-31,33-3 5H,2,5-9,16-20H2,1,3-4H3/ b24-11+/t21-,27-,28+,29-, 30-,31+,32-/m1/s1; LNLTYAYGVNOEBQ-CLQLOTFESA-N |
CO[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CC C[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O) C3)c4ccc(O)cc4; CO[CH](CCC[CH](C)[CH]1CC [CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH] (O)C3)c4ccc(O)cc4; CC(CCCC(c1ccc(cc1)O)O C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C ; C[C@H](CCC[C@@H](c1ccc(cc1)O)OC)[C@H]2 CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(= C)[C@@H](C4)O)O)C |
(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol; 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 |
| 10274 | 8BP | 1 | C19 H26 F N9 O | InChI=1S/C19H26FN9O/c1-5- 15(30)24-14-9-28(8-13(14) 20)19-25-17(23-12-6-22-27 (4)7-12)16-18(26-19)29(10 -21-16)11(2)3/h6-7,10-11, 13-14H,5,8-9H2,1-4H3,(H,2 4,30)(H,23,25,26)/t13-,14 -/m1/s1; CGULPICMFDDQRH-ZIAGYGMSSA-N |
C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n 3)n(cn4)C(C)C)F; CCC(=O)NC1CN(CC1F)c2nc( c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C; CCC(=O)N [C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4nc n(C(C)C)c4n2; CCC(=O)N[C@@H]1CN(C[C@H]1F )c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C; CC C(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c 4ncn(C(C)C)c4n2 |
N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| 10275 | 8BQ ZINC000584905428 |
1 | C19 H16 F N3 O2 | InChI=1S/C19H16FN3O2/c20- 13-3-1-2-12(6-13)18(24)16 -9-21-8-15(16)11-4-5-14-1 7(7-11)22-10-23-19(14)25/ h1-7,10,15-16,21H,8-9H2,( H,22,23,25)/t15-,16+/m1/s 1; POKNNHZYSUAARX-CVEARBPZSA-N |
c1cc(cc(c1)F)C(=O)C2CNCC2c3ccc4c(c3)N=CN C4=O; Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc 4C(=O)NC=Nc4c3; Fc1cccc(c1)C(=O)[C@H]2CN C[C@@H]2c3ccc4C(=O)NC=Nc4c3; c1cc(cc(c1) F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4 =O |
7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
| 10276 | 8BR CHEMBL1230617 DB03349 ZINC000013527361 |
8 | C10 H13 Br N5 O7 P | InChI=1S/C10H13BrN5O7P/c1 1-10-15-4-7(12)13-2-14-8( 4)16(10)9-6(18)5(17)3(23- 9)1-22-24(19,20)21/h2-3,5 -6,9,17-18H,1H2,(H2,12,13 ,14)(H2,19,20,21)/t3-,5-, 6-,9-/m1/s1; DNPIJKNXFSPNNY-UUOKFMHZSA-N |
c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O) (O)O)O)O)N; Brc2nc1c(ncnc1n2C3OC(C(O)C3O )COP(=O)(O)O)N; Nc1ncnc2n([CH]3O[CH](CO[ P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12; Nc1n cnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H] (O)[C@H]3O)c(Br)nc12; c1nc(c2c(n1)n(c(n2 )Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)O)O)O)N |
8-BROMO-ADENOSINE-5'-MONOPHOSPHATE |
| 10277 | 8BS | 11 | C18 H24 F N9 O2 | InChI=1S/C18H24FN9O2/c1-5 -13(29)21-11-8-28(6-10(11 )19)18-23-15(14-16(24-18) 26(2)9-20-14)22-12-7-27(3 )25-17(12)30-4/h7,9-11H,5 -6,8H2,1-4H3,(H,21,29)(H, 22,23,24)/t10-,11-/m1/s1; XWNKXCUQRQRAFF-GHMZBOCLSA-N |
CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C)Nc 4cn(nc4OC)C; CCC(=O)N[CH]1CN(C[CH]1F)c2n c(Nc3cn(C)nc3OC)c4ncn(C)c4n2; C1C(NC(CC) =O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4) C)F; CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3 cn(C)nc3OC)c4ncn(C)c4n2; CCC(=O)N[C@@H]1 CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc 4OC)C |
N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| 10278 | 8BT ZINC000000304622 |
4 | C6 H13 N O2 S | InChI=1S/C6H13NO2S/c1-10( 8,9)7-6-4-2-3-5-6/h6-7H,2 -5H2,1H3; IJXUJLYIQLLJEP-UHFFFAOYSA-N |
C[S](=O)(=O)NC1CCCC1; CS(=O)(=O)NC1CCCC1 ; O=S(=O)(C)NC1CCCC1 |
N-cyclopentylmethanesulfonamide |
| 10279 | 8BU | 2 | C11 H17 F N5 O12 P3 | InChI=1S/C11H17FN5O12P3/c 12-11(31(22,23)29-32(24,2 5)26)30(20,21)27-1-4-6(18 )7(19)10(28-4)17-3-16-5-8 (13)14-2-15-9(5)17/h2-4,6 -7,10-11,18-19H,1H2,(H,20 ,21)(H,22,23)(H2,13,14,15 )(H2,24,25,26)/t4-,6-,7-, 10-,11+/m1/s1; XKSDFFGXFUDVBD-MYGYUQIRSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)([C@H](F)P(=O)(O)OP(=O)(O) O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO [P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O) [CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[ C@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P]( O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O )(O)O)O)O)O)N |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
| 10280 | 8BV CHEMBL4093989 ZINC000000083593 |
4 | C10 H13 N O2 | InChI=1S/C10H13NO2/c1-7(2 )13-9-6-4-3-5-8(9)10(11)1 2/h3-7H,1-2H3,(H2,11,12); BTHLVVULQLRTBK-UHFFFAOYSA-N |
c1ccc(c(c1)OC(C)C)C(=O)N; CC(C)Oc1ccccc1 C(=O)N; CC(C)Oc1ccccc1C(N)=O |
2-[(propan-2-yl)oxy]benzamide |
| 10281 | 8BW | 1 | C13 H12 N2 O3 | InChI=1S/C13H12N2O3/c16-1 2-10-5-4-9(18-7-8-2-1-3-8 )6-11(10)13(17)15-14-12/h 4-6,8H,1-3,7H2; NWOORGOMYQAWAE-UHFFFAOYSA-N |
c1cc2c(cc1OCC3CCC3)C(=O)N=NC2=O; O=C1N=N C(=O)c2cc(OCC3CCC3)ccc12 |
6-(cyclobutylmethoxy)phthalazine-1,4-dione |
| 10282 | 8BX CHEMBL1824856 ZINC000072181062 |
2 | C21 H27 Cl F2 N4 O | InChI=1S/C21H27ClF2N4O/c1 -14-8-16(28-20(25)9-14)10 -15-11-27-12-19(15)29-7-6 -26-13-21(23,24)17-4-2-3- 5-18(17)22/h2-5,8-9,15,19 ,26-27H,6-7,10-13H2,1H3,( H2,25,28)/t15-,19+/m1/s1; JVSYUOBMDVYGPZ-BEFAXECRSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3Cl) (F)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC C(F)(F)c3ccccc3Cl)c1; Clc1ccccc1C(F)(F)C NCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c 1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3Cl) (F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F) (F)c3ccccc3Cl)c1 |
6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 10283 | 8BY CHEMBL4086222 |
2 | C21 H18 N2 O2 | InChI=1S/C21H18N2O2/c1-13 (2)25-20-11-18-16(10-19(2 0)21(23)24)4-3-5-17(18)15 -8-6-14(12-22)7-9-15/h3-1 1,13H,1-2H3,(H2,23,24); IDCYKLUUMJIGRR-UHFFFAOYSA-N |
c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C (=O)N; CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)c c1C(=O)N; CC(C)Oc1cc2c(cccc2c3ccc(cc3)C# N)cc1C(N)=O |
5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide |
| 10284 | 8BZ CHEMBL3348943 ZINC000034893072 |
1 | C22 H26 N4 O3 | InChI=1S/C22H26N4O3/c1-14 -5-4-6-19-20(14)17(7-10-2 9-19)24-18-11-16(22(28)25 (3)8-9-27)13-26-12-15(2)2 3-21(18)26/h4-6,11-13,17, 24,27H,7-10H2,1-3H3/t17-/ m1/s1; YBHKBMJREUZHOV-QGZVFWFLSA-N |
CN(CCO)C(=O)c1cn2cc(C)nc2c(N[C@@H]3CCOc4 cccc(C)c34)c1; Cc1cccc2c1C(CCO2)Nc3cc(cn 4c3nc(c4)C)C(=O)N(C)CCO; Cc1cccc2c1[C@@H ](CCO2)Nc3cc(cn4c3nc(c4)C)C(=O)N(C)CCO; CN(CCO)C(=O)c1cn2cc(C)nc2c(N[CH]3CCOc4cc cc(C)c34)c1 |
N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide |
| 10285 | 8C0 | 1 | C36 H54 O4 | InChI=1S/C36H54O4/c1-6-7- 9-27(15-20-35(40-5)29-13- 16-30(37)17-14-29)24(2)31 -18-19-32-28(10-8-21-36(3 1,32)4)12-11-26-22-33(38) 25(3)34(39)23-26/h11-14,1 6-17,24,27,31-35,37-39H,3 ,6-10,15,18-23H2,1-2,4-5H 3/b28-12+/t24-,27+,31-,32 +,33-,34-,35+,36-/m1/s1; AJZMBYIVQYCFHK-WPVJRCGCSA-N |
CCCCC(CCC(c1ccc(cc1)O)OC)C(C)C2CCC3C2(CC CC3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[CH](CC [CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C (CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4; CCCC[C@@H](CC[C@@H](c1ccc(cc1)O)OC)[C@@ H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C 4C[C@H](C(=C)[C@@H](C4)O)O)C; CCCC[C@@H] (CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2C C[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C (=C)[C@H](O)C/4 |
(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol; 22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 |
| 10286 | 8C1 CHEMBL4061493 |
4 | C18 H23 N3 O3 | InChI=1S/C18H23N3O3/c1-11 (2)23-17-9-13-15(8-14(17) 18(19)22)21-7-5-16(13)24- 12-4-3-6-20-10-12/h5,7-9, 11-12,20H,3-4,6,10H2,1-2H 3,(H2,19,22)/t12-/m1/s1; WFDCRJQKOODGGI-GFCCVEGCSA-N |
CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O ; CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C( N)=O; CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H ]3CCCNC3; CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC 3CCCNC3; c21cc(OC(C)C)c(cc1nccc2OC3CCCNC 3)C(N)=O |
4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide |
| 10287 | 8C2 ZINC000036864465 |
2 | C12 H21 N3 | InChI=1S/C12H21N3/c1-9-12 (10(2)15-14-9)8-13-11-6-4 -3-5-7-11/h11,13H,3-8H2,1 -2H3,(H,14,15); CUPRVIDJDATUMO-UHFFFAOYSA-N |
Cc1c(c(n[nH]1)C)CNC2CCCCC2; Cc1n[NH]c(C) c1CNC1CCCCC1; Cc1[nH]nc(C)c1CNC2CCCCC2 |
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine |
| 10288 | 8C3 CHEMBL2141272 ZINC000005108717 |
1 | C18 H25 N5 O2 S | InChI=1S/C18H25N5O2S/c1-4 -21(5-2)9-6-8-19-17(24)12 -22-18(25)15-11-16-14(7-1 0-26-16)23(15)13(3)20-22/ h7,10-11H,4-6,8-9,12H2,1- 3H3,(H,19,24); DRDIHUMOFDGYRJ-UHFFFAOYSA-N |
CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1= O; CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N 1)C)ccs3 |
N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide |
| 10289 | 8C5 CHEMBL490080 ZINC000039136227 |
1 | C27 H34 N6 O3 | InChI=1S/C27H34N6O3/c1-36 -31-26(35)23-18-33(21-7-3 -2-4-8-21)25-22(24(23)34) 17-28-27(30-25)29-20-11-9 -19(10-12-20)13-16-32-14- 5-6-15-32/h9-12,17-18,21H ,2-8,13-16H2,1H3,(H,31,35 )(H,28,29,30); LYINTIKJROJCGF-UHFFFAOYSA-N |
O=C(NOC)C2=CN(c1nc(ncc1C2=O)Nc3ccc(cc3)C CN4CCCC4)C5CCCCC5; CONC(=O)C1=CN(C2CCCCC 2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O; CO NC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CC CC4)C1=O)C5CCCCC5 |
8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| 10290 | 8C6 | 2 | C11 H16 Cl N5 O9 P2 | InChI=1S/C11H16ClN5O9P2/c 12-11(27(20,21)22)28(23,2 4)25-1-4-6(18)7(19)10(26- 4)17-3-16-5-8(13)14-2-15- 9(5)17/h2-4,6-7,10-11,18- 19H,1H2,(H,23,24)(H2,13,1 4,15)(H2,20,21,22)/t4-,6- ,7-,10-,11-/m1/s1; OGUHYAYICMXXAF-IFWOQMCBSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(C(P (=O)(O)O)Cl)O)O)O)N; Nc1ncnc2n(cnc12)[C@ @H]3O[C@H](CO[P](O)(=O)[C@H](Cl)[P](O)(O )=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2) [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([C@ @H](P(=O)(O)O)Cl)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)[CH](Cl)[P](O)( O)=O)[CH](O)[CH]3O |
[(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid |
| 10291 | 8C7 CHEMBL5178227 ZINC000007509984 |
1 | C14 H19 N O2 | InChI=1S/C14H19NO2/c15-14 (16)12-6-8-13(9-7-12)17-1 0-11-4-2-1-3-5-11/h6-9,11 H,1-5,10H2,(H2,15,16); MJTCIHDRDLBAGL-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)OCC2CCCCC2; NC(=O)c1ccc( OCC2CCCCC2)cc1 |
4-(cyclohexylmethoxy)benzamide |
| 10292 | 8C9 CHEMBL4084720 |
1 | C35 H50 O4 | InChI=1S/C35H50O4/c1-5-6- 8-26(14-19-32(37)28-12-15 -29(36)16-13-28)23(2)30-1 7-18-31-27(9-7-20-35(30,3 1)4)11-10-25-21-33(38)24( 3)34(39)22-25/h10-13,15-1 6,23,26,30-31,33-34,36,38 -39H,3,5-9,14,17-22H2,1-2 ,4H3/b27-11+/t23-,26+,30- ,31+,33-,34-,35-/m1/s1; IDKWEPILMVJEEL-HXCBKPQPSA-N |
CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[ C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@ H](O)C(=C)[C@H](O)C4; CCCC[C@@H](CCC(=O) c1ccc(cc1)O)[C@@H](C)[C@H]2CC[C@@H]\3[C@ @]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O )O)C; CCCCC(CCC(=O)c1ccc(cc1)O)C(C)C2CCC 3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[ CH](CCC(=O)c1ccc(O)cc1)[CH](C)[CH]2CC[CH ]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O) C4 |
(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one; 22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 |
| 10293 | 8CA CHEMBL452596 DB07283 ZINC000039795248 |
1 | C20 H19 N O2 | InChI=1S/C20H19NO2/c22-20 (23)17-11-6-10-16-15-9-4- 5-12-18(15)21(19(16)17)13 -14-7-2-1-3-8-14/h1-3,6-8 ,10-11H,4-5,9,12-13H2,(H, 22,23); VDOXYKGIKBUISK-UHFFFAOYSA-N |
O=C(O)c4c1c(c3c(n1Cc2ccccc2)CCCC3)ccc4; c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3 ; OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4)c12 |
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid |
| 10294 | 8CB CHEMBL5566564 ZINC000013382979 |
3 | C17 H22 O2 | InChI=1S/C17H22O2/c1-10(2 )13-6-5-11(3)7-14(13)17-1 5(18)8-12(4)9-16(17)19/h7 -9,13-14,18-19H,1,5-6H2,2 -4H3/t13-,14+/m0/s1; GKVOVXWEBSQJPA-UONOGXRCSA-N |
Oc2c(C1C(CCC(=C1)C)/C(C)=C)c(O)cc(c2)C; Cc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O; CC( =C)[CH]1CCC(=C[CH]1c2c(O)cc(C)cc2O)C; CC (=C)[C@@H]1CCC(=C[C@H]1c2c(O)cc(C)cc2O)C ; Cc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C )C)C)O |
(1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol; cannabidiorcin; CBDO |
| 10295 | 8CC CHEMBL4104570 |
1 | C11 H11 N3 O | InChI=1S/C11H11N3O/c1-12- 11(15)10-6-9(7-14-10)8-2- 4-13-5-3-8/h2-7,14H,1H3,( H,12,15); CUQAMHMOOUOTLK-UHFFFAOYSA-N |
CNC(=O)c1[nH]cc(c1)c2ccncc2; CNC(=O)c1cc (c[nH]1)c2ccncc2 |
N-methyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide |
| 10296 | 8CD CHEMBL4092338 |
2 | C18 H21 N3 O4 | InChI=1S/C18H21N3O4/c1-10 (2)25-15-8-13-11(7-14(15) 17(19)23)5-6-20-18(13)24- 9-12-3-4-16(22)21-12/h5-8 ,10,12H,3-4,9H2,1-2H3,(H2 ,19,23)(H,21,22)/t12-/m0/ s1; YLJNGHKLWZPDSX-LBPRGKRZSA-N |
NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C )=O; CC(C)Oc1cc2c(ccnc2OC[C@@H]3CCC(=O)N 3)cc1C(=O)N; CC(C)Oc1cc2c(OC[CH]3CCC(=O) N3)nccc2cc1C(N)=O; CC(C)Oc1cc2c(OC[C@@H] 3CCC(=O)N3)nccc2cc1C(N)=O; CC(C)Oc1cc2c( ccnc2OCC3CCC(=O)N3)cc1C(=O)N |
1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide |
| 10297 | 8CE CHEMBL2105502 DB17856 |
1 | C21 H25 N3 O3 | InChI=1S/C21H25N3O3/c1-13 -14(2)24-10-9-16-18(21(24 )22-13)23-17(15-7-5-4-6-8 -15)19(25)20(16)27-12-11- 26-3/h4-10,17,19-20,23,25 H,11-12H2,1-3H3/t17-,19-, 20-/m1/s1; PWILYDZRJORZDR-MISYRCLQSA-N |
Cc1c(n2ccc3c(c2n1)N[C@@H]([C@H]([C@@H]3O CCOC)O)c4ccccc4)C; COCCO[CH]1[CH](O)[CH] (Nc2c1ccn3c(C)c(C)nc23)c4ccccc4; COCCO[C @H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23) c4ccccc4; Cc1c(n2ccc3c(c2n1)NC(C(C3OCCOC )O)c4ccccc4)C |
Soraprazan |
| 10298 | 8CF CHEMBL3342582 ZINC000299837985 |
1 | C19 H17 Cl N2 O5 | InChI=1S/C19H17ClN2O5/c1- 3-16(25)21-19-17(10-4-6-1 1(26-2)7-5-10)18(22-27-19 )12-8-13(20)15(24)9-14(12 )23/h4-9,23-24H,3H2,1-2H3 ,(H,21,25); TWSMBEWMAUAXGL-UHFFFAOYSA-N |
CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(O C)cc3; CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)C l)c3ccc(cc3)OC |
N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide |
| 10299 | 8CG CHEMBL4081711 DB15143 ZINC000526061587 |
3 | C18 H20 F N3 O4 | InChI=1S/C18H20FN3O4/c1-3 -10-13(22-17(24)15(10)19) 8-26-18-11-7-14(25-2)12(1 6(20)23)6-9(11)4-5-21-18/ h4-7,10,13,15H,3,8H2,1-2H 3,(H2,20,23)(H,22,24)/t10 -,13+,15-/m0/s1; JKDGKIBAOAFRPJ-ZBINZKHDSA-N |
CC[CH]1[CH](COc2nccc3cc(C(N)=O)c(OC)cc23 )NC(=O)[CH]1F; CC[C@H]1[C@@H](COc2nccc3c c(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F; NC(c3c c1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O ; CCC1C(NC(=O)C1F)COc2c3cc(c(cc3ccn2)C(= O)N)OC; CC[C@H]1[C@H](NC(=O)[C@H]1F)COc2 c3cc(c(cc3ccn2)C(=O)N)OC |
1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide |
| 10300 | 8CH | 1 | C9 H17 N O4 S | InChI=1S/C9H17NO4S/c1-7-5 -4-6-10(15(3,12)13)8(7)9( 11)14-2/h7-8H,4-6H2,1-3H3 /t7-,8+/m1/s1; HLMYNIFJGFTOOM-SFYZADRCSA-N |
CC1CCCN(C1C(=O)OC)S(=O)(=O)C; C[C@@H]1CC CN([C@@H]1C(=O)OC)S(=O)(=O)C; COC(=O)[C@ @H]1[C@H](C)CCCN1[S](C)(=O)=O; CC1CCCN(C 1C(=O)OC)S(=O)(C)=O; COC(=O)[CH]1[CH](C) CCCN1[S](C)(=O)=O |
methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate |
| 10301 | 8CI CHEMBL5206305 |
1 | C13 H17 N O2 | InChI=1S/C13H17NO2/c14-13 (15)11-5-7-12(8-6-11)16-9 -10-3-1-2-4-10/h5-8,10H,1 -4,9H2,(H2,14,15); ONNDELCPTPJKGL-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)OCC2CCCC2; NC(=O)c1ccc(O CC2CCCC2)cc1 |
4-(cyclopentylmethoxy)benzamide |
| 10302 | 8CK ZINC000003633835 |
1 | C22 H23 F N4 | InChI=1S/C22H23FN4/c1-14- 15(2)24-22(25-19-10-8-18( 23)9-11-19)26-21(14)27-13 -12-17-6-4-5-7-20(17)16(2 7)3/h4-11,16H,12-13H2,1-3 H3,(H,24,25,26)/t16-/m1/s 1; LECZXZOBEZITCL-MRXNPFEDSA-N |
Cc1c(nc(nc1N2CCc3ccccc3[C@H]2C)Nc4ccc(cc 4)F)C; C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F )cc4)nc(C)c3C; C[C@H]1N(CCc2ccccc12)c3nc (Nc4ccc(F)cc4)nc(C)c3C; Cc1c(nc(nc1N2CCc 3ccccc3C2C)Nc4ccc(cc4)F)C |
N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine; R-revaprazan |
| 10303 | 8CL CHEMBL16200 ZINC000000896527 |
2 | C6 H5 Cl | InChI=1S/C6H5Cl/c7-6-4-2- 1-3-5-6/h1-5H; MVPPADPHJFYWMZ-UHFFFAOYSA-N |
Clc1ccccc1; c1ccc(cc1)Cl | chlorobenzene |
| 10304 | 8CM CHEMBL389988 |
4 | C9 H6 O3 | InChI=1S/C9H6O3/c10-7-3-1 -2-6-4-5-8(11)12-9(6)7/h1 -5,10H; DPTUTXWBBUARQB-UHFFFAOYSA-N |
c1cc2c(c(c1)O)OC(=O)C=C2; Oc1cccc2C=CC(= O)Oc12; O=C2Oc1c(O)cccc1C=C2 |
8-HYDROXYCOUMARIN; 8-HYDROXY-2H-CHROMENE-2-ONE |
| 10305 | 8CN ZINC000019436291 |
1 | C9 H18 N2 O | InChI=1S/C9H18N2O/c1-7-5- 3-4-6-11(7)9(12)8(2)10/h7 -8H,3-6,10H2,1-2H3/t7-,8+ /m0/s1; FZZIMRQDJKXDFD-JGVFFNPUSA-N |
C[CH](N)C(=O)N1CCCC[CH]1C; CC1CCCCN1C(=O )C(C)N; C[C@@H](N)C(=O)N1CCCC[C@@H]1C; C [C@H]1CCCCN1C(=O)[C@@H](C)N |
(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one |
| 10306 | 8CO CHEMBL3342584 ZINC000299837344 |
1 | C20 H19 Cl N2 O5 | InChI=1S/C20H19ClN2O5/c1- 10(2)19(26)22-20-17(11-4- 6-12(27-3)7-5-11)18(23-28 -20)13-8-14(21)16(25)9-15 (13)24/h4-10,24-25H,1-3H3 ,(H,22,26); QKMQJLLMNRRTJB-UHFFFAOYSA-N |
CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3 ccc(cc3)OC; COc1ccc(cc1)c2c(NC(=O)C(C)C) onc2c3cc(Cl)c(O)cc3O |
N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide |
| 10307 | 8CP | 2 | C9 H17 N4 O12 P3 | InChI=1S/C9H17N4O12P3/c10 -7-1-2-13(9(15)11-7)8-3-5 (14)6(24-8)4-23-28(21,22) 25-27(19,20)12-26(16,17)1 8/h1-2,5-6,8,14H,3-4H2,(H ,21,22)(H2,10,11,15)(H4,1 2,16,17,18,19,20)/t5-,6+, 8+/m0/s1; ICHPBSCTWPZUQK-SHYZEUOFSA-N |
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O )(NP(=O)(O)O)O)O; C1[C@@H]([C@H](O[C@H]1 N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)( O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[ CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O) O2; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@ H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O 2; N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)( O)OP(O)(NP(=O)(O)O)=O |
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine |
| 10308 | 8CQ | 1 | C26 H17 N O8 | InChI=1S/C26H17NO8/c28-19 -9-7-16(11-18(19)25(32)33 )27-21(14-6-8-17-15(10-14 )12-35-26(17)34)20(23(30) 24(27)31)22(29)13-4-2-1-3 -5-13/h1-11,21,28,30H,12H 2,(H,32,33)/t21-/m1/s1; KRAIUTVUTRGUAY-OAQYLSRUSA-N |
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3) COC4=O)c5ccc(c(c5)C(=O)O)O)O; OC(=O)c1cc (ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O) C2=O)C(=O)c5ccccc5; c1ccc(cc1)C(=O)C2=C( C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c( c5)C(=O)O)O)O; OC(=O)c1cc(ccc1O)N2[CH](c 3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5cccc c5 |
2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid |
| 10309 | 8CR CHEMBL3342585 ZINC000299831525 |
1 | C21 H21 Cl N2 O5 | InChI=1S/C21H21ClN2O5/c1- 21(2,3)20(27)23-19-17(11- 5-7-12(28-4)8-6-11)18(24- 29-19)13-9-14(22)16(26)10 -15(13)25/h5-10,25-26H,1- 4H3,(H,23,27); DXGLAMIYOFRRGF-UHFFFAOYSA-N |
CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl )c3ccc(cc3)OC; COc1ccc(cc1)c2c(NC(=O)C(C )(C)C)onc2c3cc(Cl)c(O)cc3O |
N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide |
| 10310 | 8CS ZINC000058631721 |
15 | C10 H12 N5 O7 P | InChI=1S/C10H12N5O7P/c11- 10-14-7-4(8(17)15-10)12-3 -5(16)6-2(21-9(3)13-7)1-2 0-23(18,19)22-6/h2-3,6,9, 12H,1H2,(H,18,19)(H4,11,1 3,14,15,17)/t2-,3+,6+,9-/ m1/s1; PWFXLXMPGSLEOZ-RNCCKPSGSA-N |
NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(= O)O[CH]4C3=O)C(=O)N1; O=C2C4OP(=O)(O)OCC 4OC3NC=1N=C(N)NC(=O)C=1NC23; C1C2C(C(=O) C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1) O; C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2) NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O; NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@ ](O)(=O)O[C@@H]4C3=O)C(=O)N1 |
(2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE |
| 10311 | 8CT | 370 | C40 H56 | InChI=1S/C40H56/c1-31(19- 13-21-33(3)25-27-37-35(5) 23-15-29-39(37,7)8)17-11- 12-18-32(2)20-14-22-34(4) 26-28-38-36(6)24-16-30-40 (38,9)10/h11-14,17-23,25- 28,37H,15-16,24,29-30H2,1 -10H3/b12-11-,19-13-,20-1 4-,27-25+,28-26+,31-17+,3 2-18-,33-21+,34-22+/t37-/ m0/s1; ANVAOWXLWRTKGA-GZSHKXEASA-N |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C= CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC1=C(C(C CC1)(C)C)/C=C/C(=C/C=C\C(=C/C=C\C=C(/C)\ C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)\C) /C; CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H] =[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@ H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC 2(C)C)C)(C)C; CC(=C/C=C\C=C(C)/C=C\C=C(C )\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[ C@H]2C(=CCCC2(C)C)C |
(6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene |
| 10312 | 8CU CHEMBL3342593 ZINC000299835776 |
1 | C18 H15 Br N2 O5 | InChI=1S/C18H15BrN2O5/c1- 9(22)20-18-16(10-3-5-11(2 5-2)6-4-10)17(21-26-18)12 -7-13(19)15(24)8-14(12)23 /h3-8,23-24H,1-2H3,(H,20, 22); LPNPUVWHHAMBGR-UHFFFAOYSA-N |
CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Br)c3ccc( cc3)OC; COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc (Br)c(O)cc3O |
N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide |
| 10313 | 8CV CHEMBL170988 DB00914 ZINC000005851063 |
1 | C10 H15 N5 | InChI=1S/C10H15N5/c11-9(1 2)15-10(13)14-7-6-8-4-2-1 -3-5-8/h1-5H,6-7H2,(H6,11 ,12,13,14,15); ICFJFFQQTFMIBG-UHFFFAOYSA-N |
[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1; c1( CCN\C(=N)N/C(N)=N)ccccc1; c1ccc(cc1)CCNC (=N)NC(=N)N; NC(=N)NC(=N)NCCc1ccccc1 |
N-(2-phenylethyl)imidodicarbonimidic diamide |
| 10314 | 8CW | 4 | C37 H49 Cl N7 O14 P | InChI=1S/C37H49ClN7O14P/c 1-18-7-6-8-25(54-4)24(47) 13-26(20(3)10-19(2)23(46) 14-29(48)44-22-11-21(9-18 )12-27(55-5)30(22)38)58-3 7(40,51)59-60(52,53)56-15 -28-32(49)33(50)36(57-28) 45-17-43-31-34(39)41-16-4 2-35(31)45/h6-8,10-12,16- 17,20,23,25-26,28,32-33,3 6,46,49-51H,9,13-15,40H2, 1-5H3,(H,44,48)(H,52,53)( H2,39,41,42)/b8-6+,18-7+, 19-10+/t20-,23-,25+,26-,2 8+,32+,33+,36+,37-/m0/s1; QLSIIXOKLGYKPW-VYDMNOPCSA-N |
C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)O C)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O[C@](N) (O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H]( O3)n4cnc5c4ncnc5N)O)O)OC)/C)O)\C; CC1C=C (C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O )CC1OC(N)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5 c4ncnc5N)O)O)OC)C)O)C; CO[C@@H]1/C=C/C=C (\C)Cc2cc(NC(=O)C[C@H](O)C(=C/[C@H](C)[C @H](CC1=O)O[C@](N)(O)O[P](O)(=O)OC[C@H]3 O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 )/C)c(Cl)c(OC)c2; CO[CH]1C=CC=C(C)Cc2cc( NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)O[C] (N)(O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH ]3O)n4cnc5c(N)ncnc45)C)c(Cl)c(OC)c2 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate |
| 10315 | 8CX ZINC000049054895 |
4 | C21 H28 F2 N4 O | InChI=1S/C21H28F2N4O/c1-1 4-7-18(27-21(24)8-14)10-1 6-11-26-13-20(16)28-6-5-2 5-12-19(23)15-3-2-4-17(22 )9-15/h2-4,7-9,16,19-20,2 5-26H,5-6,10-13H2,1H3,(H2 ,24,27)/t16-,19+,20+/m1/s 1; NOLWAWWUERSXHH-UXPWSPDFSA-N |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F )c3cccc(F)c3)c1; Cc1cc(nc(c1)N)C[C@@H]2C NC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F; Cc1c c(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3 cccc(F)c3)c1; Fc1cccc(c1)C(F)CNCCOC2C(CN C2)Cc3nc(N)cc(c3)C |
6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 10316 | 8CY | 2 | C22 H15 N2 O6 Ru S | InChI=1S/C17H19N2O6S.C5H5 .Ru/c1-9-8-26-15(19-13(9) 16(22)23)14(17(24)25)18-1 2(21)7-6-11(20)10-4-2-3-5 -10;1-2-4-5-3-1;/h2-5,14- 15,19H,6-8H2,1H3,(H,18,21 )(H,22,23)(H,24,25);1-5H; /t14-,15+;;/m0../s1; RODYUOCEXNRXSR-FZMMWMHASA-N |
CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCC(=O)C23[C ]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8 [C]9[C]12)C(=O)O; CC1=C(N[C@H](SC1)[C@@H ](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891 ([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(= O)O; CC1=C(N[CH](SC1)[CH](NC(=O)CCC(=O)C 2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3; C%12 SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6 432789(C1C5C4C3C12)C%10%11)=O)NC(=C%12C) C(=O)O; CC1=C(N[C@H](SC1)[C@H](NC(=O)CCC (=O)C2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3 |
ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form |
| 10317 | 8CZ ZINC000058283492 |
1 | C11 H16 N2 O S | InChI=1S/C11H16N2OS/c1-7- 10(15-6-12-7)11(14)13(3)8 (2)9-4-5-9/h6,8-9H,4-5H2, 1-3H3/t8-/m0/s1; BVKVTOXEFCBBBM-QMMMGPOBSA-N |
C[C@@H](C1CC1)N(C)C(=O)c2scnc2C; C[CH](C 1CC1)N(C)C(=O)c2scnc2C; O=C(N(C)C(C)C1CC 1)c1scnc1C; Cc1c(scn1)C(=O)N(C)C(C)C2CC2 ; Cc1c(scn1)C(=O)N(C)[C@@H](C)C2CC2 |
N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide |
| 10318 | 8D0 CHEMBL5085420 |
3 | C26 H39 N O3 S | InChI=1S/C26H39NO3S/c1-25 (2,11-7-5-6-8-12-27-17-31 )19-14-22(29)24-20-13-18( 16-28)9-10-21(20)26(3,4)3 0-23(24)15-19/h14-15,18,2 0-21,28-29H,5-13,16H2,1-4 H3/t18-,20-,21-/m1/s1; JCIYJYHFBBXSBF-HMXCVIKNSA-N |
CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN =C=S)O)CO)C; CC1([C@@H]2CC[C@H](C[C@H]2c 3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C; C C(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO) CC[CH]3C(C)(C)Oc2c1; CC(C)(CCCCCCN=C=S)c 1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C) Oc2c1 |
(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol |
| 10319 | 8D1 ZINC000584905451 |
1 | C18 H20 N6 O | InChI=1S/C18H20N6O/c1-12- 6-5-8-14(10-12)24-22-16(1 8(20)23-24)17(19)21-11-13 -7-3-4-9-15(13)25-2/h3-10 H,11H2,1-2H3,(H2,19,21)(H 2,20,23); UJHUYWLZLDBDSR-UHFFFAOYSA-N |
COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3; Cc1cccc(c1)n2nc(c(n2)N)C(=N)NCc3ccccc3OC ; [H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3 ccccc3OC; C(\NCc1c(OC)cccc1)(c3c(nn(c2cc cc(C)c2)n3)N)=N |
5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide |
| 10320 | 8D2 | 1 | C15 H9 F N2 O3 | InChI=1S/C15H9FN2O3/c16-1 3-4-2-1-3-9(13)8-21-10-5- 6-11-12(7-10)15(20)18-17- 14(11)19/h1-7H,8H2; ZHASGVHVJZWXHL-UHFFFAOYSA-N |
c1ccc(c(c1)COc2ccc3c(c2)C(=O)N=NC3=O)F; Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2 |
6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione |
| 10321 | 8D3 CHEMBL1683648 ZINC000066098549 |
1 | C25 H37 Br O2 | InChI=1S/C25H37BrO2/c1-17 -10-11-20-19(14-17)23-21( 27)15-18(16-22(23)28-25(2 0,4)5)24(2,3)12-8-6-7-9-1 3-26/h10,15-16,19-20,27H, 6-9,11-14H2,1-5H3/t19-,20 -/m1/s1; SZDVFUZKFPGYEK-WOJBJXKFSA-N |
CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C )C(C)(C)CCCCCCBr)O; CC1=CCC2C(C1)c3c(cc( cc3OC2(C)C)C(C)(C)CCCCCCBr)O; CC1=CC[CH] 2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCC CCBr; CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc 3OC2(C)C)C(C)(C)CCCCCCBr |
(6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol |
| 10322 | 8D4 CHEMBL1303854 ZINC000004384478 |
4 | C9 H7 N3 O2 | InChI=1S/C9H7N3O2/c13-9(1 4)8-7(10-12-11-8)6-4-2-1- 3-5-6/h1-5H,(H,13,14)(H,1 0,11,12); KZVFXYXQNAYXFT-UHFFFAOYSA-N |
OC(=O)c1nn[nH]c1c2ccccc2; c1ccc(cc1)c2c( nn[nH]2)C(=O)O; OC(=O)c2c(c1ccccc1)nnn2 |
5-phenyl-1H-1,2,3-triazole-4-carboxylic acid |
| 10323 | 8D5 | 1 | C21 H17 F3 N2 O4 | InChI=1S/C21H17F3N2O4/c22 -21(23,24)30-17-3-1-2-15( 10-17)19-25-11-18(29-19)1 3-4-6-14(7-5-13)20(28)26- 9-8-16(27)12-26/h1-7,10-1 1,16,27H,8-9,12H2/t16-/m1 /s1; WOOSSZQGADQQEA-MRXNPFEDSA-N |
c1cc(cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3) C(=O)N4CCC(C4)O; O[CH]1CCN(C1)C(=O)c2ccc (cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4; c1cc( cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3)C(=O) N4CC[C@H](C4)O; O[C@@H]1CCN(C1)C(=O)c2cc c(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4 |
[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone |
| 10324 | 8D6 CHEMBL4072496 |
1 | C10 H8 Cl N3 O | InChI=1S/C10H8ClN3O/c11-8 -7(5-14-9(8)10(12)15)6-1- 3-13-4-2-6/h1-5,14H,(H2,1 2,15); PGLBZRZEQTVNDN-UHFFFAOYSA-N |
NC(=O)c1[nH]cc(c1Cl)c2ccncc2; c1cnccc1c2 c[nH]c(c2Cl)C(=O)N |
3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide |
| 10325 | 8D7 | 2 | C17 H29 N O2 | InChI=1S/C17H29NO2/c1-3-6 -14(7-4-2)13-20-16-9-5-8- 15(12-16)17(19)10-11-18/h 5,8-9,12,14,17,19H,3-4,6- 7,10-11,13,18H2,1-2H3/t17 -/m1/s1; LNRJYZXFMPBCCV-QGZVFWFLSA-N |
CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O; CCCC( CCC)COc1cccc(c1)[C@H](O)CCN; c1c(cccc1C( O)CCN)OCC(CCC)CCC; CCCC(CCC)COc1cccc(c1) C(CCN)O; CCCC(CCC)COc1cccc(c1)[CH](O)CCN |
(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol |
| 10326 | 8D8 | 1 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c1-7( 8-4-5-8)13-11(15)9-3-2-6- 12-10(9)14/h2-3,6-9H,4-5H 2,1H3,(H,13,15)/t7-,9?/m1 /s1; PGQRHRREOJGSGD-YOXFSPIKSA-N |
CC(C1CC1)NC(=O)C2C=CC=NC2=O; C[C@H](C1CC 1)NC(=O)C2C=CC=NC2=O; C[CH](NC(=O)[CH]1C =CC=NC1=O)C2CC2; O=C(NC(C)C1CC1)C1C=CC=N C1=O; C[C@@H](NC(=O)[C@@H]1C=CC=NC1=O)C2 CC2 |
(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide |
| 10327 | 8DA ZINC000103530118 |
2 | C10 H15 N5 O4 | InChI=1S/C10H15N5O4/c11-8 -7-9(13-3-12-8)15(10(18)1 4-7)6-1-4(17)5(2-16)19-6/ h4-6,12,16-17H,1-3,11H2,( H,14,18)/t4-,5+,6+/m1/s1; KTCVXRUKSBTHOG-SRQIZXRXSA-N |
NC1=C2NC(=O)N([C@@H]3C[C@@H](O)[C@H](CO) O3)C2=NCN1; C1C(C(OC1N2C3=NCNC(=C3NC2=O) N)CO)O; C1[C@H]([C@@H](O[C@@H]1N2C3=NCNC (=C3NC2=O)N)CO)O; NC1=C2NC(=O)N([CH]3C[C H](O)[CH](CO)O3)C2=NCN1; O=C2NC1=C(N)NCN =C1N2C3OC(C(O)C3)CO |
8-OXODEOXYADENOSINE |
| 10328 | 8DB | 1 | C13 H8 N2 O3 S | InChI=1S/C13H8N2O3S/c16-1 2-10-4-3-8(6-11(10)13(17) 15-14-12)18-7-9-2-1-5-19- 9/h1-6H,7H2; YWHUYRIBEINGLH-UHFFFAOYSA-N |
c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O; O=C1 N=NC(=O)c2cc(OCc3sccc3)ccc12 |
6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione |
| 10329 | 8DD ZINC000058631723 |
4 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-8-7-9(13-3-12-8)15(10(1 7)14-7)6-1-4(16)5(24-6)2- 23-27(21,22)25-26(18,19)2 0/h3-6,16H,1-2H2,(H,14,17 )(H,21,22)(H2,11,12,13)(H 2,18,19,20)/t4-,5+,6+/m0/ s1; FEPFWQCDWZFLGY-KVQBGUIXSA-N |
Nc1ncnc2N([C@H]3C[C@H](O)[C@@H](CO[P](O) (=O)O[P](O)(O)=O)O3)C(=O)Nc12; c1nc(c2c( n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(O)OP(=O)( O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C @@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O) N; Nc1ncnc2N([CH]3C[CH](O)[CH](CO[P](O)( =O)O[P](O)(O)=O)O3)C(=O)Nc12 |
8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate |
| 10330 | 8DE CHEMBL3617053 ZINC000000652090 |
1 | C23 H19 N3 O3 S2 | InChI=1S/C23H19N3O3S2/c27 -22(21(17-7-3-1-4-8-17)18 -9-5-2-6-10-18)25-19-11-1 3-20(14-12-19)31(28,29)26 -23-24-15-16-30-23/h1-16, 21H,(H,24,26)(H,25,27); URSQNPPONHUJDL-UHFFFAOYSA-N |
c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)S(= O)(=O)Nc4nccs4; O=C(Nc1ccc(cc1)[S](=O)(= O)Nc2sccn2)C(c3ccccc3)c4ccccc4 |
2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide |
| 10331 | 8DG ZINC000040165388 |
75 | C10 H16 N5 O14 P3 | InChI=1S/C10H16N5O14P3/c1 1-9-13-7-6(8(17)14-9)12-1 0(18)15(7)5-1-3(16)4(27-5 )2-26-31(22,23)29-32(24,2 5)28-30(19,20)21/h3-5,16H ,1-2H2,(H,12,18)(H,22,23) (H,24,25)(H2,19,20,21)(H3 ,11,13,14,17)/t3-,4+,5+/m 0/s1; BUZOGVVQWCXXDP-VPENINKCSA-N |
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3 )N)NC2=O)CO[P@@](=O)(O)O[P@@](=O)(O)OP(= O)(O)O)O; NC1=NC2=C(NC(=O)N2[CH]3C[CH](O )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)= O)O3)C(=O)N1; O=P(O)(O)OP(=O)(O)OP(=O)(O )OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O; C 1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=NC2=C(NC (=O)N2[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O )O[P@](O)(=O)O[P](O)(O)=O)O3)C(=O)N1 |
8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE |
| 10332 | 8DH ZINC000065427674 |
2 | C8 H17 N3 O3 S | InChI=1S/C8H17N3O3S/c1-7( 2)10(3)15(13,14)11-5-4-9- 8(12)6-11/h7H,4-6H2,1-3H3 ,(H,9,12); VTMVBMKVPGBHRQ-UHFFFAOYSA-N |
CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1; CC(C)N (C)S(=O)(=O)N1CCNC(=O)C1; O=C1CN(CCN1)S( =O)(=O)N(C)C(C)C |
N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide |
| 10333 | 8DI | 1 | C17 H16 F N3 O2 S | InChI=1S/C17H16FN3O2S/c18 -13-6-1-2-7-16(13)24(22,2 3)21-12-8-9-14-15(10-12)2 0-17(19-14)11-4-3-5-11/h1 -2,6-11,21H,3-5H2,(H,19,2 0); RNCGESUAFOAOBJ-UHFFFAOYSA-N |
c1ccc(c(c1)F)S(=O)(=O)Nc2ccc3c(c2)nc([nH ]3)C4CCC4; Fc1ccccc1[S](=O)(=O)Nc2ccc3[n H]c(nc3c2)C4CCC4 |
N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide; N-(2-cyclobutyl-1H-benzimidazol-5-yl)-2-fluoranyl-benzenesulfonamide |
| 10334 | 8DJ CHEMBL4070885 |
1 | C26 H26 F N3 O4 | InChI=1S/C26H26FN3O4/c27- 23-6-4-17(11-22(23)26(31) 30-14-19-3-1-2-9-29-19)21 -8-10-28-13-18(21)15-32-2 0-5-7-24-25(12-20)34-16-3 3-24/h1-7,9,11-12,18,21,2 8H,8,10,13-16H2,(H,30,31) /t18-,21-/m0/s1; DXYYFJOVZVSYFY-RXVVDRJESA-N |
Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3 COc4ccc5OCOc5c4; O=C(c1c(ccc(c1)C2CCNCC2 COc3ccc4c(c3)OCO4)F)NCc5ncccc5; c1ccnc(c 1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4 )OCO5; Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3 CCNC[C@H]3COc4ccc5OCOc5c4; c1ccnc(c1)CNC (=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5 c(c4)OCO5 |
5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide |
| 10335 | 8DK CHEMBL3753529 ZINC000009517821 |
1 | C22 H20 N6 O4 | InChI=1S/C22H20N6O4/c1-13 -3-5-16(7-14(13)2)28-21-2 0(25-26-28)22(30)27(11-24 -21)10-19(29)23-9-15-4-6- 17-18(8-15)32-12-31-17/h3 -8,11H,9-10,12H2,1-2H3,(H ,23,29); ZUYKNWLWIGKTSN-UHFFFAOYSA-N |
Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O) NCc4ccc5c(c4)OCO5; Cc1ccc(cc1C)n2nnc3C(= O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23 |
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide |
| 10336 | 8DM CHEMBL3278332 ZINC000001696610 |
6 | C12 H14 N2 O5 | InChI=1S/C12H14N2O5/c13-8 -3-1-7(2-4-8)11(17)14-9(1 2(18)19)5-6-10(15)16/h1-4 ,9H,5-6,13H2,(H,14,17)(H, 15,16)(H,18,19)/t9-/m0/s1; GADGMZDHLQLZRI-VIFPVBQESA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N; Nc1ccc(cc1)C(=O)N[CH](CCC(O)=O)C(O)=O; Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O; c1(ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)N; c 1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N |
N-(4-aminobenzene-1-carbonyl)-L-glutamic acid |
| 10337 | 8DN | 0 | C11 H13 N3 | InChI=1S/C11H13N3/c1-8-4- 9(2)6-11(5-8)14-7-10(3)12 -13-14/h4-7H,1-3H3; BNUSQUIRQQKLJD-UHFFFAOYSA-N |
Cc1cc(C)cc(c1)n2cc(C)nn2; Cc1cc(C)cc(c1) n1cc(C)nn1; Cc1cc(cc(c1)n2cc(nn2)C)C |
1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole |
| 10338 | 8DP | 8 | C16 H19 N5 O9 P | InChI=1S/C16H18N5O9P/c1-6 -2-8-9(3-7(6)17)21(14-12( 18-8)15(25)20-16(26)19-14 )4-10(22)13(24)11(23)5-30 -31(27,28)29/h2-3,11,13,2 3-24H,4-5H2,1H3,(H5,17,19 ,20,25,26,27,28,29)/p+1/t 11-,13+/m0/s1; SDTLZDHOYFRAPQ-WCQYABFASA-O |
Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CC(=O)[CH](O )[CH](O)CO[P](O)(O)=O)c2cc1N; Cc1cc2c(cc 1N)[n+](c3c(n2)C(=O)NC(=O)N3)CC(=O)[C@H] ([C@H](COP(=O)(O)O)O)O; Cc1cc2nc3C(=O)NC (=O)Nc3[n+](CC(=O)[C@@H](O)[C@@H](O)CO[P ](O)(O)=O)c2cc1N; Cc1cc2c(cc1N)[n+](c3c( n2)C(=O)NC(=O)N3)CC(=O)C(C(COP(=O)(O)O)O )O |
8-demethyl-8-aminoriboflavin-5'-phosphate |
| 10339 | 8DQ CHEMBL1363184 ZINC000002507616 |
1 | C19 H18 N2 O2 | InChI=1S/C19H18N2O2/c22-1 7-13-18(21-11-9-20-10-12- 21)23-19-15(7-4-8-16(17)1 9)14-5-2-1-3-6-14/h1-8,13 ,20H,9-12H2; NGAGMBNBKCDCDJ-UHFFFAOYSA-N |
c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCNCC4; O =C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4; O=C1 c3c(OC(=C1)N2CCNCC2)c(ccc3)c4ccccc4 |
8-phenyl-2-piperazin-1-yl-chromen-4-one |
| 10340 | 8DR CHEMBL1078974 ZINC000044667951 |
2 | C17 H19 N7 O5 S3 | InChI=1S/C17H19N7O5S3/c18 -17(19)20-7-2-4-11(16(26) 27)21-15(25)14-10(6-8-30- 14)24-32(28,29)12-5-1-3-9 -13(12)23-31-22-9/h1,3,5- 6,8,11,24H,2,4,7H2,(H,21, 25)(H,26,27)(H4,18,19,20) /t11-/m0/s1; ZWWMEDURALZMEV-NSHDSACASA-N |
c1cc2c(c(c1)S(=O)(=O)Nc3ccsc3C(=O)NC(CCC NC(=N)N)C(=O)O)nsn2; O=C(O)C(NC(=O)c1scc c1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N ; NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)( =O)c2cccc3nsnc23)C(O)=O; [H]/N=C(/N)\NCC C[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O) c2cccc3c2nsn3; NC(=N)NCCC[CH](NC(=O)c1sc cc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O |
(S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid; (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
| 10341 | 8DS | 1 | C16 H12 Cl2 N2 O S | InChI=1S/C16H12Cl2N2OS/c1 7-11-3-1-10(2-4-11)5-6-20 -16(21)14-7-12-13(18)8-19 -9-15(12)22-14/h1-4,7-9H, 5-6H2,(H,20,21); QRJZINDCUNBUGT-UHFFFAOYSA-N |
c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl; C lc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1 |
4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide |
| 10342 | 8DT ZINC000584905393 |
0 | C14 H20 N3 O9 P | InChI=1S/C14H20N3O9P/c1-8 (18)15-4-2-3-9-6-17(14(21 )16-13(9)20)12-5-10(19)11 (26-12)7-25-27(22,23)24/h 2-3,6,10-12,19H,4-5,7H2,1 H3,(H,15,18)(H,16,20,21)( H2,22,23,24)/b3-2+/t10-,1 1+,12+/m0/s1; JBKMBEZUJCTZND-FBUKTIRESA-N |
CC(=O)NCC=CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO P(=O)(O)O)O; CC(=O)NC/C=C/C1=CN(C(=O)NC1 =O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC(=O)NC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H ](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC(=O)NCC =CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O) O2)C(=O)NC1=O |
5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine |
| 10343 | 8DU CHEMBL3342588 ZINC000299831505 |
1 | C20 H17 Cl N2 O5 | InChI=1S/C20H17ClN2O5/c1- 27-12-6-4-10(5-7-12)17-18 (13-8-14(21)16(25)9-15(13 )24)23-28-20(17)22-19(26) 11-2-3-11/h4-9,11,24-25H, 2-3H2,1H3,(H,22,26); DWCUAHBOVUBFHQ-UHFFFAOYSA-N |
COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl) c(O)cc4O; COc1ccc(cc1)c2c(noc2NC(=O)C3CC 3)c4cc(c(cc4O)O)Cl |
N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide |
| 10344 | 8DV | 1 | C23 H26 N4 O3 S | InChI=1S/C23H26N4O3S/c1-1 5-14-30-12-11-27(15)21-13 -20(23(8-9-23)31(28,29)16 -5-6-16)25-22(26-21)18-3- 2-4-19-17(18)7-10-24-19/h 2-4,7,10,13,15-16,24H,5-6 ,8-9,11-12,14H2,1H3/t15-/ m1/s1; NTJNSGIJAQGTSK-OAHLLOKOSA-N |
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH] 4)C5(CC5)S(=O)(=O)C6CC6; C[CH]1COCCN1c2c c(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)( =O)C6CC6; C[C@@H]1COCCN1c2cc(nc(n2)c3ccc c4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6; CC1 COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5 )S(=O)(=O)C6CC6; C1(C)COCCN1c6cc(C3(S(=O )(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6 |
(R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine; 4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole |
| 10345 | 8DW | 2 | C22 H19 F N4 O5 S | InChI=1S/C22H19FN4O5S/c1- 27(2)22(28)15-6-13(9-24-1 0-15)14-7-18-19(12-26-21( 18)25-11-14)17-8-16(32-33 (23,29)30)4-5-20(17)31-3/ h4-12H,1-3H3,(H,25,26); NPCQFNRTXVLCCU-UHFFFAOYSA-N |
CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4 cc(ccc4OC)OS(=O)(=O)F; COc1ccc(O[S](F)(= O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O )N(C)C |
5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine |
| 10346 | 8DX ZINC000058638347 |
2 | C11 H17 N O7 | InChI=1S/C11H17NO7/c12-6( 9(14)15)2-11(10(16)17)3-8 -7(19-11)1-5(13)4-18-8/h5 -8,13H,1-4,12H2,(H,14,15) (H,16,17)/t5-,6-,7+,8+,11 +/m0/s1; JVLNPAVKDNEYGY-NRURWVQNSA-N |
O=C(O)C(N)CC2(OC1C(OCC(O)C1)C2)C(=O)O; C 1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O; C1 [C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H] (C(=O)O)N)C(=O)O)O; N[CH](C[C]1(C[CH]2OC [CH](O)C[CH]2O1)C(O)=O)C(O)=O; N[C@@H](C [C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)= O)C(O)=O |
(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
| 10347 | 8DY ZINC000071297123 |
1 | C22 H25 N5 O3 S | InChI=1S/C22H25N5O3S/c1-1 5(14-27(2)3)31(29,30)18-1 1-9-16(10-12-18)19-13-24- 21(23)20(26-19)22(28)25-1 7-7-5-4-6-8-17/h4-13,15H, 14H2,1-3H3,(H2,23,24)(H,2 5,28)/t15-/m0/s1; GNEFGLFGNKFHAR-HNNXBMFYSA-N |
C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C( =O)Nc2ccccc2)N)cc3; CC(CN(C)C)S(=O)(=O)c 1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N; C[ CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N) c(n2)C(=O)Nc3ccccc3; C[C@@H](CN(C)C)[S]( =O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cc ccc3; C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1) c2cnc(c(n2)C(=O)Nc3ccccc3)N |
3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide |
| 10348 | 8DZ CHEMBL126075 DB13715 ZINC000022454221 |
1 | C31 H44 N2 O10 | InChI=1S/C31H44N2O10/c1-3 6-24-18-22(19-25(37-2)28( 24)40-5)30(34)42-16-8-12- 32-10-7-11-33(15-14-32)13 -9-17-43-31(35)23-20-26(3 8-3)29(41-6)27(21-23)39-4 /h18-21H,7-17H2,1-6H3; QVZCXCJXTMIDME-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CC COC(=O)c3cc(c(c(c3)OC)OC)OC; COc3cc(C(OC CCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)C C2)=O)cc(c3OC)OC; COc1cc(cc(OC)c1OC)C(=O )OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c 3)CC2 |
(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate) |
| 10349 | 8E1 CHEMBL271595 ZINC000013470481 |
4 | C16 H12 N4 O3 S2 | InChI=1S/C16H12N4O3S2/c17 -25(22,23)10-3-1-9(2-4-10 )18-7-11-14-12(20-16(11)2 1)5-6-13-15(14)24-8-19-13 /h1-8,18H,(H,20,21)(H2,17 ,22,23)/b11-7-; LTYGAJVXAFJKSY-XFFZJAGNSA-N |
c1cc(ccc1NC=C2c3c(ccc4c3scn4)NC2=O)S(=O) (=O)N; N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3cc c4ncsc4c23)cc1; N[S](=O)(=O)c1ccc(N\C=C\ 2C(=O)Nc3ccc4ncsc4c\23)cc1; c1cc(ccc1N/C =C\2/c3c(ccc4c3scn4)NC2=O)S(=O)(=O)N; c1 cc(ccc1S(=O)(=O)N)N\C=C4\c2c(ccc3ncsc23) NC4=O |
4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide |
| 10350 | 8E2 | 1 | C38 H52 N10 O9 | InChI=1S/C38H52N10O9/c1-3 8(2,3)57-33(50)27-54-24-2 3-53-22-21-52-20-19-51-18 -10-40-32(49)26-56-29-8-6 -28(7-9-29)46-14-11-45(12 -15-46)13-16-47-35-30(25- 41-47)36-42-34(31-5-4-17- 55-31)44-48(36)37(39)43-3 5/h4-9,17,25H,10-16,18-24 ,26-27H2,1-3H3,(H2,39,43) (H,40,49); BIWDHFUPTSCUTC-UHFFFAOYSA-N |
CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc (cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4) N)c6ccco6; CC(C)(C)OC(=O)COCCOCCOCCOCCNC (=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N )n5nc(nc45)c6occc6 |
Preladenant conjugate PSB-2113; ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate |
| 10351 | 8E3 CHEMBL4288572 |
4 | C15 H13 F N4 O2 | InChI=1S/C15H13FN4O2/c16- 8-4-9(14(17)21)13-10(5-8) 19-15(20-13)11-3-7-1-2-18 -6-12(7)22-11/h3-5,18H,1- 2,6H2,(H2,17,21)(H,19,20); BLVQSAHMDXWBNC-UHFFFAOYSA-N |
c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNC C4)F; NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CN CCc4c3 |
6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide |
| 10352 | 8E4 | 2 | C16 H27 N O3 | InChI=1S/C16H27NO3/c1-2-4 -13(8-10-18)12-20-15-6-3- 5-14(11-15)16(19)7-9-17/h 3,5-6,11,13,16,18-19H,2,4 ,7-10,12,17H2,1H3/t13-,16 +/m0/s1; UARCALHUUKLSEU-XJKSGUPXSA-N |
CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O; C(CC(CCO)COc1cccc(c1)C(CCN)O)C; CCC[CH]( CCO)COc1cccc(c1)[CH](O)CCN; CCCC(CCO)COc 1cccc(c1)C(CCN)O; CCC[C@@H](CCO)COc1cccc (c1)[C@H](O)CCN |
(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol |
| 10353 | 8E6 CHEMBL4280657 |
1 | C15 H13 F N4 O S | InChI=1S/C15H13FN4OS/c16- 8-4-9(14(17)21)13-10(5-8) 19-15(20-13)12-3-7-6-18-2 -1-11(7)22-12/h3-5,18H,1- 2,6H2,(H2,17,21)(H,19,20); RVBDGUXYQPDTTD-UHFFFAOYSA-N |
NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3 ; c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)C CNC4)F |
6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide |
| 10354 | 8E7 ZINC000001736661 |
0 | C12 H27 N S | InChI=1S/C12H27NS/c1-2-3- 4-5-6-7-8-9-10-13-11-12-1 4/h13-14H,2-12H2,1H3; WOWHRXFAFVDNAP-UHFFFAOYSA-N |
CCCCCCCCCCNCCS | 2-(decylamino)ethane-1-thiol |
| 10355 | 8E8 CHEMBL3747532 |
2 | C25 H26 N6 O2 | InChI=1S/C25H26N6O2/c1-2- 21(32)30-14-6-7-18(15-30) 31-25-22(24(26)27-16-28-2 5)23(29-31)17-10-12-20(13 -11-17)33-19-8-4-3-5-9-19 /h3-5,8-13,16,18H,2,6-7,1 4-15H2,1H3,(H2,26,27,28)/ t18-/m1/s1; ROGRQCNRPWIQJN-GOSISDBHSA-N |
CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc 4)cc3)c5c(N)ncnc25; CCC(=O)N1CCCC(C1)n2c 3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; CC C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4) Oc5ccccc5)c(ncn3)N; CCC(=O)N1CCC[CH](C1) n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one; Ibrutinib (bound form) |
| 10356 | 8E9 CHEMBL1207842 ZINC000029131032 |
4 | C21 H16 N2 O5 S | InChI=1S/C21H16N2O5S/c1-1 1-5-4-6-12(9-11)23-15-10- 16(29(26,27)28)19(22)18-1 7(15)20(24)13-7-2-3-8-14( 13)21(18)25/h2-10,23H,22H 2,1H3,(H,26,27,28); AYMOWRNYHLSUHI-UHFFFAOYSA-N |
Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O )N)S(=O)(=O)O; Cc1cccc(Nc2cc(c(N)c3C(=O) c4ccccc4C(=O)c23)[S](O)(=O)=O)c1; O=S(=O )(O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4cc (ccc4)C |
1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE |
| 10357 | 8EA CHEMBL2010102 ZINC000059364693 |
1 | C19 H32 Cl N S2 | InChI=1S/C19H32ClNS2/c1-2 -3-4-5-6-7-8-9-14-21-15-1 6-22-23-17-18-10-12-19(20 )13-11-18/h10-13,21H,2-9, 14-17H2,1H3; MTCITSZEZJBERN-UHFFFAOYSA-N |
C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl; CCCCCCCC CCNCCSSCc1ccc(Cl)cc1; CCCCCCCCCCNCCSSCc1 ccc(cc1)Cl |
N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine |
| 10358 | 8EB | 1 | C10 H15 N5 O9 P2 Se | InChI=1S/C10H15N5O9P2Se/c 11-10-13-8-7(9(17)14-10)1 2-3-15(8)6-1-4(16)5(23-6) 2-22-26(21,27)24-25(18,19 )20/h3-6,16H,1-2H2,(H,21, 27)(H2,18,19,20)(H3,11,13 ,14,17)/t4-,5+,6+,26+/m0/ s1; XCFKPSIHHMJWLO-PDRQRWKTSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)O)[S eH])O)NC(=NC2=O)N; c1nc2c(n1[C@H]3C[C@@H ]([C@H](O3)CO[P@](=O)(OP(=O)(O)O)[SeH])O )NC(=NC2=O)N; NC1=NC(=O)c2ncn([CH]3C[CH] (O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3) c2N1; NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@ @H](CO[P@]([SeH])(=O)O[P](O)(O)=O)O3)c2N 1 |
[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate |
| 10359 | 8EC CHEMBL4290904 |
1 | C15 H13 F N4 O S | InChI=1S/C15H13FN4OS/c16- 8-4-9(14(17)21)13-10(5-8) 19-15(20-13)11-3-7-1-2-18 -6-12(7)22-11/h3-5,18H,1- 2,6H2,(H2,17,21)(H,19,20); DAIMOGAYMHVUBZ-UHFFFAOYSA-N |
c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNC C4)F; NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CN CCc4c3 |
6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide |
| 10360 | 8EF | 2 | C12 H20 N4 O7 P2 S | InChI=1S/C12H20N4O7P2S/c1 -8-11(3-4-22-25(20,21)23- 24(17,18)19)26-7-16(8)6-1 0-5-14-9(2)15-12(10)13/h5 ,11H,1,3-4,6-7H2,2H3,(H,2 0,21)(H2,13,14,15)(H2,17, 18,19)/t11-/m0/s1; YBJKPSYOFQHZDJ-NSHDSACASA-N |
Cc1ncc(c(n1)N)CN2CSC(C2=C)CCOP(=O)(O)OP( =O)(O)O; Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)C COP(=O)(O)OP(=O)(O)O; Cc1ncc(CN2CS[C@@H] (CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1; Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O) =O)C2=C)c(N)n1 |
2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate |
| 10361 | 8EH CHEMBL5812344 |
4 | C24 H27 N7 O5 S | InChI=1S/C24H27N7O5S/c1-1 4-12-25-22(26-13-14)21(32 )16(3)37(33,34)30-24-29-2 8-23(17-9-6-8-15(2)27-17) 31(24)20-18(35-4)10-7-11- 19(20)36-5/h6-13,16,21,32 H,1-5H3,(H,29,30)/t16-,21 -/m0/s1; HNGYVRSMVVCWGF-KKSFZXQISA-N |
COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH ](O)c3ncc(C)cn3)nnc2c4cccc(C)n4; COc1ccc c(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O) c3ncc(C)cn3)nnc2c4cccc(C)n4; Cc1cccc(n1) c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c 4ncc(cn4)C)O; Cc1cccc(n1)c2nnc(n2c3c(ccc c3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc( cn4)C)O |
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide |
| 10362 | 8EI CHEMBL5169910 |
9 | C20 H20 Cl F N6 O3 | InChI=1S/C20H20ClFN6O3/c1 -27-8-13-12(18(27)19(29)2 4-11-3-5-15(22)14(21)7-11 )4-6-16(13)25-20(30)31-9- 17-23-10-28(2)26-17/h3,5, 7-8,10,16H,4,6,9H2,1-2H3, (H,24,29)(H,25,30)/t16-/m 0/s1; XELJQKQGQUNRJT-INIZCTEOSA-N |
Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(= O)OCc4ncn(n4)C; Cn1cnc(COC(=O)NC2CCc3c2c n(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1; Cn1cc2c( c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)O Cc4ncn(n4)C; Cn1cnc(COC(=O)N[CH]2CCc3c2c n(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1; Cn1cnc(C OC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F) c(Cl)c4)n1 |
(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate |
| 10363 | 8EJ CHEMBL4204179 ZINC000000039575 |
5 | C7 H8 N2 O | InChI=1S/C7H8N2O/c1-5-2-3 -6(4-9-5)7(8)10/h2-4H,1H3 ,(H2,8,10); IJXDURUAYOKSIS-UHFFFAOYSA-N |
Cc1ccc(cn1)C(=O)N; Cc1ccc(cn1)C(N)=O | 6-methylpyridine-3-carboxamide |
| 10364 | 8EK CHEMBL4071212 |
2 | C18 H13 N3 O3 S2 | InChI=1S/C18H13N3O3S2/c19 -9-13-16(14-5-2-6-25-14)2 0-18(21-17(13)24)26-10-12 -4-1-3-11(7-12)8-15(22)23 /h1-7H,8,10H2,(H,22,23)(H ,20,21,24); RJQYGCGMQYVVIB-UHFFFAOYSA-N |
c1cc(cc(c1)CSC2=NC(=C(C(=O)N2)C#N)c3cccs 3)CC(=O)O; OC(=O)Cc1cccc(CSC2=NC(=C(C#N) C(=O)N2)c3sccc3)c1 |
2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid |
| 10365 | 8EL | 9 | C12 H20 N4 O7 P2 S | InChI=1S/C12H20N4O7P2S/c1 -8-11(3-4-22-25(20,21)23- 24(17,18)19)26-7-16(8)6-1 0-5-14-9(2)15-12(10)13/h5 H,3-4,6-7H2,1-2H3,(H,20,2 1)(H2,13,14,15)(H2,17,18, 19); FCUXBJDJFWOWMD-UHFFFAOYSA-N |
Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)( O)=O)c(N)n1; Cc1ncc(c(n1)N)CN2CSC(=C2C)C COP(=O)(O)OP(=O)(O)O |
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| 10366 | 8EM | 2 | C37 H31 N7 O3 | InChI=1S/C37H31N7O3/c1-2- 9-34-38-33-20-19-28(43(24 -29-12-8-21-47-29)36(45)2 7-10-4-3-5-11-27)22-32(33 )37(46)44(34)23-25-15-17- 26(18-16-25)30-13-6-7-14- 31(30)35-39-41-42-40-35/h 3-8,10-22H,2,9,23-24H2,1H 3,(H,39,40,41,42); SYDVEZUPFQXMSM-UHFFFAOYSA-N |
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4cccc c4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7; N 4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc (cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC; C CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc 4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7 |
N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide |
| 10367 | 8EN CHEMBL4216073 |
3 | C24 H19 F3 N4 O2 | InChI=1S/C24H19F3N4O2/c1- 14-6-8-19(29-23(33)16-4-3 -5-18(10-16)24(25,26)27)1 1-20(14)17-7-9-22-30-21(2 8-15(2)32)13-31(22)12-17/ h3-13H,1-2H3,(H,28,32)(H, 29,33); MRTHXFZEQBERDI-UHFFFAOYSA-N |
Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c 4cccc(c4)C(F)(F)F; CC(=O)Nc1cn2cc(ccc2n1 )c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C |
~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide |
| 10368 | 8EO | 1 | C12 H21 N4 O7 P2 S | InChI=1S/C12H20N4O7P2S/c1 -8-11(3-4-22-25(20,21)23- 24(17,18)19)26-7-16(8)6-1 0-5-14-9(2)15-12(10)13/h5 ,11H,3-4,6-7H2,1-2H3,(H4- ,13,14,15,17,18,19,20,21) /p+1/t11-/m0/s1; FAOXQWUECSMMCY-NSHDSACASA-O |
Cc1ncc(c(n1)N)C[N+]2=C(C(SC2)CCOP(=O)(O) OP(=O)(O)O)C; Cc1ncc(C[N+]2=C(C)[CH](CCO [P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1; Cc1nc c(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)( O)=O)SC2)c(N)n1; Cc1ncc(c(n1)N)C[N+]2=C( [C@@H](SC2)CCOP(=O)(O)OP(=O)(O)O)C |
2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| 10369 | 8EP ZINC000038207322 |
2 | C11 H17 N O8 | InChI=1S/C11H17NO8/c12-4( 9(15)16)1-11(10(17)18)2-6 -8(20-11)7(14)5(13)3-19-6 /h4-8,13-14H,1-3,12H2,(H, 15,16)(H,17,18)/t4-,5+,6+ ,7-,8-,11+/m0/s1; NRTJEXLNSCGBJU-JROTZIKASA-N |
N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@H]( O)[C@H]2O1)C(O)=O)C(O)=O; C1C2C(C(C(CO2) O)O)OC1(CC(C(=O)O)N)C(=O)O; O=C(O)C(N)CC 2(OC1C(OCC(O)C1O)C2)C(=O)O; N[CH](C[C]1( C[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O)C(O )=O; C1[C@@H]2[C@@H]([C@H]([C@@H](CO2)O) O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O |
(2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
| 10370 | 8EQ CHEMBL4072922 |
6 | C12 H12 Cl N O5 | InChI=1S/C12H12ClNO5/c1-2 -18-9-6-10-8(5-7(9)13)14( 12(17)19-10)4-3-11(15)16/ h5-6H,2-4H2,1H3,(H,15,16); KPOKXAQERBEAHE-UHFFFAOYSA-N |
CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O; CCOc 1cc2OC(=O)N(CCC(O)=O)c2cc1Cl |
3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid |
| 10371 | 8ES CHEMBL289472 ZINC000003842574 |
3 | C36 H29 N7 O2 S | InChI=1S/C36H29N7O2S/c1-2 -33-37-31-19-18-27(42(22- 24-9-4-3-5-10-24)36(45)32 -13-8-20-46-32)21-30(31)3 5(44)43(33)23-25-14-16-26 (17-15-25)28-11-6-7-12-29 (28)34-38-40-41-39-34/h3- 21H,2,22-23H2,1H3,(H,38,3 9,40,41); KDPHUUTUDFDLBT-UHFFFAOYSA-N |
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc 4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7; N4 (C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N =C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7; CCC 1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5 n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7 |
N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide |
| 10372 | 8ET CHEMBL1343177 ZINC000000556491 |
2 | C15 H11 N3 O | InChI=1S/C15H11N3O/c19-15 (11-4-2-8-16-10-11)18-14- 7-1-6-13-12(14)5-3-9-17-1 3/h1-10H,(H,18,19); OLVQCHMCFCRHSB-UHFFFAOYSA-N |
c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3; O=C(Nc 1cccc2ncccc12)c3cccnc3 |
~{N}-quinolin-5-ylpyridine-3-carboxamide |
| 10373 | 8EU | 2 | C9 H12 N O5 P | InChI=1S/C9H12NO5P/c1-2-1 6(13,14)15-7-8-3-5-9(6-4- 8)10(11)12/h3-6H,2,7H2,1H 3,(H,13,14); JKNVUUFWZPUKAB-UHFFFAOYSA-N |
CC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O; CC P(=O)(O)OCc1ccc(cc1)[N+](=O)[O-] |
ethyl-[(4-nitrophenyl)methoxy]phosphinic acid |
| 10374 | 8EV CHEMBL4116969 |
8 | C19 H18 N4 O | InChI=1S/C19H18N4O/c1-22- 11-15-6-14(10-20)7-17(8-1 5)24-12-13-2-3-16-4-5-19( 21)23-18(16)9-13/h2-9,22H ,11-12H2,1H3,(H2,21,23); QYHMAWINXHLCMX-UHFFFAOYSA-N |
c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N; CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N; CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N |
3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile |
| 10375 | 8EW CHEMBL1401952 |
2 | C6 H8 O4 | InChI=1S/C6H8O4/c1-4(2-5( 7)8)3-6(9)10/h2H,3H2,1H3, (H,7,8)(H,9,10); WKRBKYFIJPGYQC-UHFFFAOYSA-N |
CC(=CC(=O)O)CC(=O)O; CC(CC(O)=O)=CC(O)=O ; C\C(CC(O)=O)=C\C(O)=O |
3-methylpent-2-enedioic acid |
| 10376 | 8EX ZINC000012494419 |
6 | C8 H15 N O12 S2 | InChI=1S/C8H15NO12S2/c1-3 (10)9-5-6(11)7(21-23(16,1 7)18)4(20-8(5)12)2-19-22( 13,14)15/h4-8,11-12H,2H2, 1H3,(H,9,10)(H,13,14,15)( H,16,17,18)/t4-,5-,6-,7+, 8-/m1/s1; KWDXXNWKTRGMDM-UIAUGNHASA-N |
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)( =O)O)O; CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S ](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1 O)COS(=O)(=O)O)OS(=O)(=O)O)O; CC(=O)N[CH ]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O[S]( O)(=O)=O)[CH]1O |
2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose; [(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate; N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose |
| 10377 | 8EY CHEMBL4079543 |
13 | C20 H20 N4 O | InChI=1S/C20H20N4O/c1-13- 5-20(22)24-19-9-14(3-4-18 (13)19)12-25-17-7-15(10-2 1)6-16(8-17)11-23-2/h3-9, 23H,11-12H2,1-2H3,(H2,22, 24); NLOWGCVMDAJXMN-UHFFFAOYSA-N |
CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N ; Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC )N; c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2 )N)C#N |
3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile |
| 10378 | 8EZ ZINC000000389535 |
2 | C8 H14 O2 | InChI=1S/C8H14O2/c1-6-4-2 -3-5-7(6)8(9)10/h6-7H,2-5 H2,1H3,(H,9,10)/t6-,7+/m0 /s1; VSKXJRZPVDLHFY-NKWVEPMBSA-N |
C[CH]1CCCC[CH]1C(O)=O; CC1CCCCC1C(=O)O; C[C@H]1CCCC[C@H]1C(=O)O; C[C@H]1CCCC[C@H ]1C(O)=O |
(1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid |
| 10379 | 8F0 CHEMBL4161704 |
1 | C22 H27 N3 O | InChI=1S/C22H27N3O/c1-14- 5-7-17(8-6-14)15(2)23-18- 9-12-20-21(13-18)25(19-10 -11-19)16(3)22(26)24(20)4 /h5-9,12-13,15-16,19,23H, 10-11H2,1-4H3/t15-,16-/m0 /s1; UJLYWYBIZBFHNH-HOTGVXAUSA-N |
Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@H](C (=O)N3C)C)C4CC4; C[C@H](Nc1ccc2N(C)C(=O) [C@H](C)N(C3CC3)c2c1)c4ccc(C)cc4; Cc1ccc (cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC 4; C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3) c2c1)c4ccc(C)cc4 |
(3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one |
| 10380 | 8F1 CHEMBL4099944 |
4 | C21 H22 N4 O | InChI=1S/C21H22N4O/c1-14- 7-21(23)25-20-11-16(3-4-1 9(14)20)13-26-18-9-15(5-6 -24-2)8-17(10-18)12-22/h3 -4,7-11,24H,5-6,13H2,1-2H 3,(H2,23,25); QKCPYJJSYKWGHS-UHFFFAOYSA-N |
N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n 3)C; Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N) CCNC)N; CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2) cc(c1)C#N |
3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile |
| 10381 | 8F2 CHEMBL4068642 |
1 | C22 H20 N2 O5 S | InChI=1S/C22H20N2O5S/c23- 30(28,29)17-8-6-15(7-9-17 )22(27)24-11-10-16-12-19( 25)20(26)13-18(16)21(24)1 4-4-2-1-3-5-14/h1-9,12-13 ,21,25-26H,10-11H2,(H2,23 ,28,29)/t21-/m1/s1; UBKCMPKCMMEDIG-OAQYLSRUSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c( O)cc3[CH]2c4ccccc4; c1ccc(cc1)C2c3cc(c(c c3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O; c1c cc(cc1)[C@@H]2c3cc(c(cc3CCN2C(=O)c4ccc(c c4)S(=O)(=O)N)O)O; N[S](=O)(=O)c1ccc(cc1 )C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c4ccccc4 |
(R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide |
| 10382 | 8F3 CHEMBL4095957 |
1 | C22 H20 N2 O5 S | InChI=1S/C22H20N2O5S/c23- 30(28,29)17-8-6-15(7-9-17 )22(27)24-11-10-16-12-19( 25)20(26)13-18(16)21(24)1 4-4-2-1-3-5-14/h1-9,12-13 ,21,25-26H,10-11H2,(H2,23 ,28,29)/t21-/m0/s1; UBKCMPKCMMEDIG-NRFANRHFSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c( O)cc3[CH]2c4ccccc4; c1ccc(cc1)C2c3cc(c(c c3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O; c1c cc(cc1)[C@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc 4)S(=O)(=O)N)O)O; N[S](=O)(=O)c1ccc(cc1) C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4 |
4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide |
| 10383 | 8F4 CHEMBL288850 ZINC000003785353 |
1 | C6 H12 N2 O | InChI=1S/C6H12N2O/c7-5-3- 1-2-4-8-6(5)9/h5H,1-4,7H2 ,(H,8,9)/t5-/m0/s1; BOWUOGIPSRVRSJ-YFKPBYRVSA-N |
N[CH]1CCCCNC1=O; C1CCNC(=O)[C@H](C1)N; N [C@H]1CCCCNC1=O; C1CCNC(=O)C(C1)N |
(3~{S})-3-azanylazepan-2-one |
| 10384 | 8F5 | 1 | C47 H62 N4 O14 | InChI=1S/C47H62N4O14/c1-9 -10-24-39-27(13-16-33(56) 57)46(7,22-37(64)65)47(8, 51-39)42-28(19-35(60)61)4 4(5,18-17-34(58)59)40(50- 42)23(2)38-26(12-15-32(54 )55)43(3,4)30(49-38)20-29 -25(11-14-31(52)53)45(6,2 1-36(62)63)41(24)48-29/h9 ,20,23,25,27-28,42,51H,1, 10-19,21-22H2,2-8H3,(H,52 ,53)(H,54,55)(H,56,57)(H, 58,59)(H,60,61)(H,62,63)( H,64,65)/b29-20-,39-24-/t 23-,25-,27-,28+,42-,44-,4 5+,46+,47+/m1/s1; VXYZYIAZOLQLTR-JBBZEPTESA-N |
CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C(=C4C(C(C (N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)( C)CC(=O)O)CCC(=O)O)CC=C)(C)CC(=O)O)CCC(= O)O)(C)C)CCC(=O)O; C[C@@H]1C2=C(C(C(=N2) /C=C\3/[C@H]([C@](C(=N3)/C(=C\4/[C@H]([C @]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C )CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O) /CC=C)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O; C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N= C(C(=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O) [CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)= O)CC=C)[C](C)(CC(O)=O)[CH]3CCC(O)=O; C[C @@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)\C=C3/N= C(\C(=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CC C(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C @@H]4CCC(O)=O)CC=C)[C@@](C)(CC(O)=O)[C@@ H]3CCC(O)=O |
|
| 10385 | 8F6 | 1 | C21 H25 N3 O | InChI=1S/C21H25N3O/c1-14( 16-7-5-4-6-8-16)22-17-9-1 2-19-20(13-17)24(18-10-11 -18)15(2)21(25)23(19)3/h4 -9,12-15,18,22H,10-11H2,1 -3H3/t14-,15-/m1/s1; YJXOISPYJORRTP-HUUCEWRRSA-N |
C[C@@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3 )c2c1)c4ccccc4; C[C@@H]1C(=O)N(c2ccc(cc2 N1C3CC3)N[C@H](C)c4ccccc4)C; C[CH](Nc1cc c2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccccc4; CC1C(=O)N(c2ccc(cc2N1C3CC3)NC(C)c4ccccc 4)C |
(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one |
| 10386 | 8F7 CHEMBL4117287 |
2 | C21 H22 N4 | InChI=1S/C21H22N4/c1-14-7 -21(23)25-20-11-15(5-6-19 (14)20)3-4-16-8-17(12-22) 10-18(9-16)13-24-2/h5-11, 24H,3-4,13H2,1-2H3,(H2,23 ,25); RWCOIXDPXHFMEG-UHFFFAOYSA-N |
CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N ; N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N) n3)C; Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N )CNC)N |
3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile |
| 10387 | 8F9 CHEMBL4169634 |
1 | C22 H27 N3 O | InChI=1S/C22H27N3O/c1-14- 5-7-17(8-6-14)15(2)23-18- 9-12-20-21(13-18)25(19-10 -11-19)16(3)22(26)24(20)4 /h5-9,12-13,15-16,19,23H, 10-11H2,1-4H3/t15-,16+/m0 /s1; UJLYWYBIZBFHNH-JKSUJKDBSA-N |
Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@@H]( C(=O)N3C)C)C4CC4; Cc1ccc(cc1)C(C)Nc2ccc3 c(c2)N(C(C(=O)N3C)C)C4CC4; C[CH](Nc1ccc2 N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4 ; C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC 3)c2c1)c4ccc(C)cc4 |
(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one |
| 10388 | 8FB | 0 | C17 H29 N3 O6 S | InChI=1S/C17H29N3O6S/c1-7 -12(11(8(2)21)16(23)24)19 -13(17(25)26)14(7)27-9-5- 10(18-6-9)15(22)20(3)4/h7 -14,18-19,21H,5-6H2,1-4H3 ,(H,23,24)(H,25,26)/t7-,8 -,9+,10+,11-,12-,13-,14+/ m1/s1; RSEFIYIGPKKSNI-HXVKMORWSA-N |
C[C@H]1[C@@H](C(N[C@H]1[C@@H]([C@@H](C)O )C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N( C)C; CC1C(C(NC1C(C(C)O)C(=O)O)C(=O)O)SC2 CC(NC2)C(=O)N(C)C; C[CH](O)[CH]([CH]1N[C H]([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1 C)C(O)=O)C(O)=O; C[C@@H](O)[C@H]([C@@H]1 N[C@H]([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N (C)C)[C@@H]1C)C(O)=O)C(O)=O |
(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid |
| 10389 | 8FC | 1 | C21 H25 N3 O3 S | InChI=1S/C21H25N3O3S/c1-1 4-5-10-17(11-6-14)28(26,2 7)22-15-7-12-18-19(13-15) 24(16-8-9-16)21(2,3)20(25 )23(18)4/h5-7,10-13,16,22 H,8-9H2,1-4H3; BMUTYNYGILXHBP-UHFFFAOYSA-N |
Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O )N3C)(C)C)C4CC4; CN1C(=O)C(C)(C)N(C2CC2) c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13 |
~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide |
| 10390 | 8FD CHEMBL4105240 |
12 | C22 H24 N4 O | InChI=1S/C22H24N4O/c1-14- 6-22(24)26-21-11-16(4-5-2 0(14)21)13-27-19-9-17(7-1 5(2)25-3)8-18(10-19)12-23 /h4-6,8-11,15,25H,7,13H2, 1-3H3,(H2,24,26)/t15-/m0/ s1; PUGNZMCPLRURSU-HNNXBMFYSA-N |
Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C) NC)N; CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc 3c2)cc(c1)C#N; Cc1cc(nc2c1ccc(c2)COc3cc( cc(c3)C#N)C[C@H](C)NC)N; CN[C@@H](C)Cc1c c(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N; N#Cc 1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3 )C |
3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile |
| 10391 | 8FF | 1 | C33 H49 N O3 | InChI=1S/C33H49NO3/c1-5-6 -9-25(14-17-30(35)29-11-8 -19-34-29)22(2)27-15-16-2 8-26(10-7-18-33(27,28)4)1 3-12-24-20-31(36)23(3)32( 37)21-24/h8,11-13,19,22,2 5,27-28,31-32,34,36-37H,3 ,5-7,9-10,14-18,20-21H2,1 -2,4H3/b26-13+/t22-,25+,2 7-,28+,31-,32-,33-/m1/s1; LSFVNCITLLLHBJ-LTRSXRPOSA-N |
CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCC C3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[CH](CCC (=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[ C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4; CCCC [C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2 CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O) C(=C)[C@H](O)C\4; CCCC[C@@H](CCC(=O)c1cc c[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(C CC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C |
|
| 10392 | 8FG | 0 | C25 H25 N6 O8 P | InChI=1S/C25H25N6O8P/c1-1 2(32)30(15-6-7-17-14(9-15 )8-13-4-2-3-5-16(13)17)25 -27-21-22(28-24(26)29-23( 21)34)31(25)20-10-18(33)1 9(39-20)11-38-40(35,36)37 /h2-7,9,18-20,33H,8,10-11 H2,1H3,(H2,35,36,37)(H3,2 6,28,29,34)/t18-,19+,20+/ m0/s1; NDOGYHUMWQPHFA-XUVXKRRUSA-N |
CC(=O)N(c1ccc-2c(c1)Cc3c2cccc3)c4nc5c(n4 C6CC(C(O6)COP(=O)(O)O)O)N=C(NC5=O)N; CC( =O)N(c1ccc2c(Cc3ccccc23)c1)c4nc5C(=O)NC( =Nc5n4[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)= O)O6)N; O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C 3)COP(=O)(O)O)N(c6ccc5c4ccccc4Cc5c6)C(=O )C; CC(=O)N(c1ccc-2c(c1)Cc3c2cccc3)c4nc5 c(n4[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O )N=C(NC5=O)N; CC(=O)N(c1ccc2c(Cc3ccccc23 )c1)c4nc5C(=O)NC(=Nc5n4[CH]6C[CH](O)[CH] (CO[P](O)(O)=O)O6)N |
N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUORENE |
| 10393 | 8FH CHEMBL1171 ZINC000003860797 |
3 | C2 H3 Cl3 O | InChI=1S/C2H3Cl3O/c3-2(4, 5)1-6/h6H,1H2; KPWDGTGXUYRARH-UHFFFAOYSA-N |
OCC(Cl)(Cl)Cl; C(C(Cl)(Cl)Cl)O | 2,2,2-tris-chloroethanol |
| 10394 | 8FI | 1 | C17 H14 F3 N3 O2 | InChI=1S/C17H14F3N3O2/c18 -17(19,20)10-5-6-13(12(9- 10)16(24)25)21-8-7-15-11- 3-1-2-4-14(11)22-23-15/h1 -6,9,21H,7-8H2,(H,22,23)( H,24,25); WSXHJABEUABMJU-UHFFFAOYSA-N |
c1ccc2c(c1)c([nH]n2)CCNc3ccc(cc3C(=O)O)C (F)(F)F; FC(F)(F)c1ccc(NCCc2[NH]nc3ccccc 23)c(c1)C(=O)O; OC(=O)c1cc(ccc1NCCc2[nH] nc3ccccc23)C(F)(F)F |
2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid |
| 10395 | 8FK | 2 | C19 H18 N2 O3 S | InChI=1S/C19H18N2O3S/c1-2 1-14-9-8-12(20-18(22)15-6 -4-10-24-15)11-17(14)25-1 6-7-3-2-5-13(16)19(21)23/ h2-3,5,7-9,11,15H,4,6,10H 2,1H3,(H,20,22)/t15-/m0/s 1; DOZUHRRHXYFZFW-HNNXBMFYSA-N |
CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)c cc13; CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)C4 CCCO4; CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[ C@@H]4CCCO4; CN1C(=O)c2ccccc2Sc3cc(NC(=O )[C@@H]4CCCO4)ccc13 |
(2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide |
| 10396 | 8FL | 18 | C12 H20 N4 O8 P2 S | InChI=1S/C12H20N4O8P2S/c1 -7-10(3-4-23-26(21,22)24- 25(18,19)20)27-12(17)16(7 )6-9-5-14-8(2)15-11(9)13/ h5,12,17H,3-4,6H2,1-2H3,( H,21,22)(H2,13,14,15)(H2, 18,19,20)/t12-/m1/s1; GFCMTWPFATXWRY-GFCCVEGCSA-N |
Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O) (O)OP(=O)(O)O)O; Cc1ncc(CN2[C@H](O)SC(=C 2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1; Cc1 ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O )(O)O)O; Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P] (O)(=O)O[P](O)(O)=O)c(N)n1 |
2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| 10397 | 8FM | 3 | C30 H40 N2 O8 S | InChI=1S/C30H40N2O8S/c1-1 9(2)15-32(41(35,36)23-11- 9-22(37-3)10-12-23)16-27( 33)26(13-20-7-5-4-6-8-20) 31-30(34)40-28-21-14-24-2 5(28)18-39-29(24)38-17-21 /h4-12,19,21,24-29,33H,13 -18H2,1-3H3,(H,31,34)/t21 -,24-,25-,26+,27-,28+,29+ /m1/s1; JVINLJIUYCLBEU-JBQMQJJESA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H]( O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@H]4CO[ C@H]5OC[C@@H]3[C@H]5C4; c5c(S(=O)(N(CC(C )C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4c cccc4)=O)ccc(c5)OC; CC(C)CN(CC(C(Cc1cccc c1)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5 ccc(cc5)OC; CC(C)CN(C[C@H]([C@H](Cc1cccc c1)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[ C@@H]4OC3)O)S(=O)(=O)c5ccc(cc5)OC; COc1c cc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH]( Cc2ccccc2)NC(=O)O[CH]3[CH]4CO[CH]5OC[CH] 3[CH]5C4 |
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 10398 | 8FN ZINC000035453841 |
7 | C22 H15 N5 O2 S | InChI=1S/C22H15N5O2S/c28- 22-15-3-1-2-4-18(15)30-19 -11-13(5-8-17(19)27(22)14 -6-7-14)20-25-21(29-26-20 )16-12-23-9-10-24-16/h1-5 ,8-12,14H,6-7H2; ASTXHKRSUWDWQE-UHFFFAOYSA-N |
O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5 )c6cnccn6; c1ccc2c(c1)C(=O)N(c3ccc(cc3S2 )c4nc(on4)c5cnccn5)C6CC6 |
5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one |
| 10399 | 8FO | 2 | C18 H16 F4 O2 | InChI=1S/C18H16F4O2/c1-3- 13(17(23)24)11-6-7-14(15( 8-11)18(20,21)22)12-5-4-1 0(2)16(19)9-12/h4-9,13H,3 H2,1-2H3,(H,23,24)/t13-/m 1/s1; IZMCUINTVDMYCG-CYBMUJFWSA-N |
CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1) C(F)(F)F; CCC(c1ccc(c(c1)C(F)(F)F)c2ccc( c(c2)F)C)C(=O)O; CC[C@H](c1ccc(c(c1)C(F) (F)F)c2ccc(c(c2)F)C)C(=O)O; CC[C@@H](C(O )=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F |
(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid |
| 10400 | 8FP CHEMBL3683778 ZINC000068203934 |
2 | C37 H44 N4 O6 S2 | InChI=1S/C37H44N4O6S2/c1- 25(2)22-40(49(45,46)31-17 -15-30(47-4)16-18-31)23-3 4(42)32(20-27-10-6-5-7-11 -27)39-35(43)28-12-8-13-2 9(21-28)37(44)41-19-9-14- 33(41)36-38-26(3)24-48-36 /h5-8,10-13,15-18,21,24-2 5,32-34,42H,9,14,19-20,22 -23H2,1-4H3,(H,39,43)/t32 -,33+,34+/m0/s1; ZHCCHBWXFODCGA-LBFZIJHGSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CC C[CH]4c5scc(C)n5; COc1ccc(cc1)[S](=O)(=O )N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(= O)c3cccc(c3)C(=O)N4CCC[C@@H]4c5scc(C)n5; c5(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cc cc(c1)C(=O)N2CCCC2c3scc(n3)C)Cc4ccccc4)= O)cc5)OC; Cc1csc(n1)C2CCCN2C(=O)c3cccc(c 3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O )c5ccc(cc5)OC)O; Cc1csc(n1)[C@H]2CCCN2C( =O)c3cccc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@ H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide |