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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 38801 | U0C | 1 | C27 H32 N4 O3 | InChI=1S/C27H32N4O3/c1-30 -16-19-11-20(31-9-7-28-8- 10-31)5-6-21(19)23-15-29- 14-22(24(23)17-30)18-12-2 5(32-2)27(34-4)26(13-18)3 3-3/h5-6,11-15,28H,7-10,1 6-17H2,1-4H3; YNAFROCLXSLUGD-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(cc c34)N5CCNCC5; CN1Cc2cc(ccc2-c3cncc(c3C1) c4cc(c(c(c4)OC)OC)OC)N5CCNCC5 |
6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine |
| 38802 | U0D CHEMBL5199938 |
2 | C31 H36 F3 N7 | InChI=1S/C31H36F3N7/c1-21 -17-22(2)19-25(18-21)37-3 0-35-12-9-27(38-30)29-28( 23-5-7-24(8-6-23)31(32,33 )34)36-20-41(29)26-10-13- 40(14-11-26)16-15-39(3)4/ h5-9,12,17-20,26H,10-11,1 3-16H2,1-4H3,(H,35,37,38); XTJARSYKQDZEOI-UHFFFAOYSA-N |
n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc 4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C; Cc1cc(c c(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C) C)c5ccc(cc5)C(F)(F)F)C; CN(C)CCN1CCC(CC1 )n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc (C)cc(C)c5)n4 |
4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine |
| 38803 | U0E | 18 | C28 H52 N8 O6 | InChI=1S/C28H52N8O6/c1-16 (2)19(15-23(38)22(34-17(3 )37)14-18-8-5-4-6-9-18)26 (41)36-21(11-12-24(29)39) 27(42)35-20(25(30)40)10-7 -13-33-28(31)32/h16,18-23 ,38H,4-15H2,1-3H3,(H2,29, 39)(H2,30,40)(H,34,37)(H, 35,42)(H,36,41)(H4,31,32, 33)/t19-,20-,21-,22-,23-/ m0/s1; XTOQWMLQBSGKOK-VUBDRERZSA-N |
CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O )C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N) =N)C(N)=O; CC(C)C(CC(C(CC1CCCCC1)NC(=O)C )O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C (=O)N; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC 1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N [C@@H](CCCNC(=N)N)C(=O)N; CC(C)[C@H](C[C @H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@ H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N) =O; O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C (NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H] )N |
N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE |
| 38804 | U0G CHEMBL5184791 DB13948 ZINC000098210306 |
1 | C18 H20 N2 O3 | InChI=1S/C18H20N2O3/c1-22 -17-10-15(11-19)18(23-2)9 -13(17)7-8-20-12-14-5-3-4 -6-16(14)21/h3-6,9-10,20- 21H,7-8,12H2,1-2H3; VWEDZTZAXHMZIL-UHFFFAOYSA-N |
COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O; COc2c( cc(c(CCNCc1c(cccc1)O)c2)OC)C#N; COc1cc(C #N)c(OC)cc1CCNCc2ccccc2O |
4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile |
| 38805 | U0H | 3 | C20 H25 N3 O4 | InChI=1S/C20H25N3O4/c1-13 -14(9-7-11-16(13)26-5)17( 24)22-23(20(2,3)4)19(25)1 5-10-8-12-21-18(15)27-6/h 7-12H,1-6H3,(H,22,24); IQDJDSKRJNIDTA-UHFFFAOYSA-N |
Cc1c(cccc1OC)C(=O)NN(C(=O)c2cccnc2OC)C(C )(C)C; COc1cccc(C(=O)NN(C(=O)c2cccnc2OC) C(C)(C)C)c1C |
~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide |
| 38806 | U0I | 2 | C22 H20 F3 N3 O5 | InChI=1S/C22H20F3N3O5/c1- 33-16-10-12(6-7-15(16)29) 8-9-26-20(31)18-19(30)21( 32)28-17(27-18)11-13-4-2- 3-5-14(13)22(23,24)25/h2- 7,10,29-30H,8-9,11H2,1H3, (H,26,31)(H,27,28,32); QUQYRTNVRWIOMG-UHFFFAOYSA-N |
COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccc cc3C(F)(F)F)ccc1O; OC1=C(N=C(Cc2ccccc2C( F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1; CO c1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3c cccc3C(F)(F)F)O |
5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide |
| 38807 | U0J | 0 | C19 H16 Cl2 N2 Ru | InChI=1S/C19H17N2.2ClH.Ru /c1-20-10-11-21(14-20)13- 19-17-8-4-2-6-15(17)12-16 -7-3-5-9-18(16)19;;;/h2-1 2,14H,13H2,1H3;2*1H;/q;;; +2/p-2; KISMSSNGIFBOOC-UHFFFAOYSA-L |
C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](C l)Cl; CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3 cc4c2cccc4; CN1CN(Cc2c3ccccc3cc4ccccc24) C=C1.Cl[Ru]Cl |
{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium |
| 38808 | U0K CHEMBL5087055 |
1 | C21 H27 N9 O | InChI=1S/C21H27N9O/c1-12- 5-4-7-29(12)20-15(9-22)17 -18(23)26-21(27-19(17)28( 20)3)25-16-10-24-30(13(16 )2)14-6-8-31-11-14/h10,12 ,14H,4-8,11H2,1-3H3,(H3,2 3,25,26,27)/t12-,14-/m1/s 1; QSDVZPULRUJSBC-TZMCWYRMSA-N |
Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5 CCCC5C)C#N)N; C[C@@H]1CCCN1c2n(C)c3nc(Nc 4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N; C[CH ]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C) nc(N)c3c2C#N; Cc1c(cnn1[C@@H]2CCOC2)Nc3n c(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N |
4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 38809 | U0L | 1 | C21 H19 Cl F N3 O2 S | InChI=1S/C21H19ClFN3O2S/c 1-21(2,28-15-6-7-16(22)17 (23)10-15)20(27)26-14-5-3 -4-12(8-14)13-9-18(19(24) 25)29-11-13/h3-11H,1-2H3, (H3,24,25)(H,26,27); WDKBGNFKAOQJAM-UHFFFAOYSA-N |
CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)Nc2cccc(c2)c 3csc(c3)C(N)=N; [H]/N=C(\c1cc(cs1)c2cccc (c2)NC(=O)C(C)(C)Oc3ccc(c(c3)F)Cl)/N; CC (C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3c cc(c(c3)F)Cl |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide |
| 38810 | U0M ZINC000272584676 |
3 | C9 H12 F N3 S | InChI=1S/C9H12FN3S/c1-7-1 1-12-9(14-7)6-13-4-2-3-8( 10)5-13/h3H,2,4-6H2,1H3; WRJUIVWNZADJJL-UHFFFAOYSA-N |
C=1CCN(CC=1F)Cc2nnc(C)s2; Cc1sc(CN2CCC=C (F)C2)nn1; Cc1nnc(s1)CN2CCC=C(C2)F |
5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine |
| 38811 | U0N CHEMBL5083563 |
1 | C18 H23 N9 | InChI=1S/C18H23N9/c1-10-6 -5-7-27(10)17-12(8-19)14- 15(20)22-18(23-16(14)26(1 7)4)21-13-9-25(3)24-11(13 )2/h9-10H,5-7H2,1-4H3,(H3 ,20,21,22,23)/t10-/m1/s1; HZCHVYOFMPDLIU-SNVBAGLBSA-N |
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc( N)c3c2C#N; C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C )nc4C)nc(N)c3c2C#N; Cc1c(cn(n1)C)Nc2nc(c 3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N; Cc1c(c n(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N )N |
4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 38812 | U0O ZINC000004244878 |
4 | C3 H3 I N2 | InChI=1S/C3H3IN2/c4-3-1-5 -2-6-3/h1-2H,(H,5,6); BHCMXJKPZOPRNN-UHFFFAOYSA-N |
c1c([nH]cn1)I; Ic1cnc[NH]1; Ic1[nH]cnc1 | 5-iodo-1H-imidazole |
| 38813 | U0P ZINC000046885388 |
2 | C10 H15 N3 O2 | InChI=1S/C10H15N3O2/c1-7- 5-9(12-15-7)6-13(2)10(14) 11-8-3-4-8/h5,8H,3-4,6H2, 1-2H3,(H,11,14); QKUCRJSBLDVNFL-UHFFFAOYSA-N |
CN(Cc1cc(C)on1)C(=O)NC2CC2; Cc1cc(no1)CN (C)C(=O)NC2CC2; C(N(C)Cc1noc(c1)C)(NC2CC 2)=O |
N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea |
| 38814 | U0Q CHEMBL5075978 |
2 | C17 H21 N9 | InChI=1S/C17H21N9/c1-10-5 -4-6-26(10)16-12(7-18)13- 14(19)22-17(23-15(13)25(1 6)3)21-11-8-20-24(2)9-11/ h8-10H,4-6H2,1-3H3,(H3,19 ,21,22,23)/t10-/m1/s1; QQIQPTYOVZSTDB-SNVBAGLBSA-N |
C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N )c3c2C#N; CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4c nn(c4)C)N)C#N; C[C@@H]1CCCN1c2c(c3c(nc(n c3n2C)Nc4cnn(c4)C)N)C#N; C[CH]1CCCN1c2n( C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N |
4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 4-azanyl-7-methyl-2-[(1-methylpyrazol-4-yl)amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 38815 | U0R | 2 | C13 H8 Br2 Cl N O2 | InChI=1S/C13H8Br2ClNO2/c1 4-9-1-2-11(16)8(3-9)7-19- 13-4-10(15)5-17-12(13)6-1 8/h1-6H,7H2; OIJLGOGZDMHSIL-UHFFFAOYSA-N |
Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O; O=Cc1nc c(Br)cc1OCc1cc(Br)ccc1Cl; c1cc(c(cc1Br)C Oc2cc(cnc2C=O)Br)Cl |
5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde |
| 38816 | U0S ZINC000096462121 |
3 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-5-1 4(10-7-12-3-4-13-10)8-11( 1)2-6-15-9-11/h3-4,7H,1-2 ,5-6,8-9H2/t11-/m0/s1; ITTBXBSSJHVWJS-NSHDSACASA-N |
c1cnc(cn1)N2CC[C@@]3(C2)CCOC3; C3CC2(CN( c1nccnc1)CC2)CO3; c1cnc(cn1)N2CCC3(C2)CC OC3; C1C[C]2(CCN(C2)c3cnccn3)CO1; C1C[C@ ]2(CCN(C2)c3cnccn3)CO1 |
(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane |
| 38817 | U0T CHEMBL5092087 |
1 | C21 H27 N9 O | InChI=1S/C21H27N9O/c1-12- 5-4-7-29(12)20-15(9-22)17 -18(23)26-21(27-19(17)28( 20)3)25-16-10-24-30(13(16 )2)14-6-8-31-11-14/h10,12 ,14H,4-8,11H2,1-3H3,(H3,2 3,25,26,27)/t12-,14+/m1/s 1; QSDVZPULRUJSBC-OCCSQVGLSA-N |
Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5 CCCC5C)C#N)N; C[C@@H]1CCCN1c2n(C)c3nc(Nc 4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N; Cc1c( cnn1[C@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5C CC[C@H]5C)C#N)N; C[CH]1CCCN1c2n(C)c3nc(N c4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N |
4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{S})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 38818 | U0U | 1 | C16 H16 F2 N O5 P | InChI=1S/C16H16F2NO5P/c17 -16(18,12-6-2-1-3-7-12)11 -19-15(20)10-24-13-8-4-5- 9-14(13)25(21,22)23/h1-9H ,10-11H2,(H,19,20)(H2,21, 22,23); YXTJSWXZBWLQLV-UHFFFAOYSA-N |
c1ccc(cc1)C(CNC(=O)COc2ccccc2P(=O)(O)O)( F)F; O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F) c2ccccc2 |
[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid |
| 38819 | U0V CHEMBL1440644 ZINC000000529238 |
5 | C14 H13 F N2 O | InChI=1S/C14H13FN2O/c15-1 3-4-2-1-3-12(13)14(18)17- 10-7-11-5-8-16-9-6-11/h1- 6,8-9H,7,10H2,(H,17,18); HQJMILNSKHZGJL-UHFFFAOYSA-N |
c2(CCNC(c1c(F)cccc1)=O)ccncc2; c1ccc(c(c 1)C(=O)NCCc2ccncc2)F; Fc1ccccc1C(=O)NCCc 2ccncc2 |
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide |
| 38820 | U0W CHEMBL5305929 ZINC000000133424 |
11 | C15 H14 O4 | InChI=1S/C15H14O4/c16-15( 17)14-7-6-13(19-14)9-18-1 2-5-4-10-2-1-3-11(10)8-12 /h4-8H,1-3,9H2,(H,16,17); BQKLXOGKDTYPRT-UHFFFAOYSA-N |
OC(=O)c1oc(COc2ccc3CCCc3c2)cc1; c1cc2c(c c1OCc3ccc(o3)C(=O)O)CCC2 |
5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid; 5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid; 5-(indan-5-yloxymethyl)furan-2-carboxylic acid; 5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid; 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid |
| 38821 | U0X | 1 | C12 H20 F2 O9 | InChI=1S/C12H20F2O9/c13-1 -3-5(15)7(17)9(19)11(21-3 )23-12-10(20)8(18)6(16)4( 2-14)22-12/h3-12,15-20H,1 -2H2/t3-,4-,5-,6-,7-,8+,9 +,10-,11-,12-/m1/s1; CZAGHLGJQHEHTN-YDHPHUQESA-N |
C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CF)O)O )O)O)O)O)F; O[C@@H]1[C@H](O)[C@@H](CF)O[ C@H](O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[ C@H]2O)[C@H]1O; C(C1C(C(C(C(O1)OC2C(C(C( C(O2)CF)O)O)O)O)O)O)F; O[CH]1[CH](O)[CH] (CF)O[CH](O[CH]2O[CH](CF)[CH](O)[CH](O)[ CH]2O)[CH]1O |
(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol |
| 38822 | U0Y CHEMBL4583025 ZINC000016291906 |
1 | C14 H18 N2 O2 | InChI=1S/C14H18N2O2/c1-11 -3-5-13(6-4-11)14(18)16-9 -7-15(8-10-16)12(2)17/h3- 6H,7-10H2,1-2H3; DRKSMECTOWRXKP-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C; CC(=O) N1CCN(CC1)C(=O)c2ccc(C)cc2; N2(CCN(C(c1c cc(cc1)C)=O)CC2)C(C)=O |
1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one |
| 38823 | U0Z | 4 | C10 H10 N2 S | InChI=1S/C10H10N2S/c11-10 -12-6-2-4-7-3-1-5-8(13-10 )9(7)12/h1,3,5,11H,2,4,6H 2/b11-10+; JHKKLXTWYNAHPM-ZHACJKMWSA-N |
c1cc2c3c(c1)SC(=N)N3CCC2; [H]/N=C/1\N2CC Cc3c2c(ccc3)S1; N=C1Sc2cccc3CCCN1c23 |
5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline; 3-Thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-imine |
| 38824 | U1 | 0 | U | InChI=1S/U; JFALSRSLKYAFGM-UHFFFAOYSA-N |
[U] | URANIUM ATOM |
| 38825 | U10 CHEMBL454801 DB09270 ZINC000085427689 |
575 | C59 H90 O4 | InChI=1S/C59H90O4/c1-44(2 )24-15-25-45(3)26-16-27-4 6(4)28-17-29-47(5)30-18-3 1-48(6)32-19-33-49(7)34-2 0-35-50(8)36-21-37-51(9)3 8-22-39-52(10)40-23-41-53 (11)42-43-55-54(12)56(60) 58(62-13)59(63-14)57(55)6 1/h24,26,28,30,32,34,36,3 8,40,42H,15-23,25,27,29,3 1,33,35,37,39,41,43H2,1-1 4H3/b45-26+,46-28+,47-30+ ,48-32+,49-34+,50-36+,51- 38+,52-40+,53-42+; ACTIUHUUMQJHFO-UPTCCGCDSA-N |
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C( C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C( C)CCC=C(C)CCC=C(C)CCC=C(C)C; COC1=C(OC)C (=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C= C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C= C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C; O=C1 C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/ C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/ C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/ C)C; COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; CC1=C( C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C )\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C= C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\C CC=C(C)C |
UBIQUINONE-10; Coenzyme Q10 |
| 38826 | U11 ZINC000014965709 |
1 | C16 H20 F3 N3 O5 | InChI=1S/C16H20F3N3O5/c1- 8(14(25)21-7-11(23)27-2)2 2-15(26)13(24)12(20)9-3-5 -10(6-4-9)16(17,18)19/h3- 6,8,12-13,24H,7,20H2,1-2H 3,(H,21,25)(H,22,26)/t8-, 12+,13-/m0/s1; KTNRONBAQGRLNO-CKLFPEKLSA-N |
FC(F)(F)c1ccc(cc1)C(N)C(O)C(=O)NC(C(=O)N CC(=O)OC)C; C[C@@H](C(=O)NCC(=O)OC)NC(=O )[C@H]([C@@H](c1ccc(cc1)C(F)(F)F)N)O; CO C(=O)CNC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c 1ccc(cc1)C(F)(F)F; COC(=O)CNC(=O)[C@H](C )NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F )F; CC(C(=O)NCC(=O)OC)NC(=O)C(C(c1ccc(cc 1)C(F)(F)F)N)O |
METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE; {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER |
| 38827 | U12 ZINC000014965669 |
1 | C10 H7 F3 N6 | InChI=1S/C10H7F3N6/c11-10 (12,13)5-2-1-3-6(4-5)16-1 7-7-8(14)18-19-9(7)15/h1- 4,14H,15H2/b14-8?,17-16+; SNTJRGVKGCPNBK-KGQVPBNKSA-N |
FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N) c2; NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N 1; c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F )F; c1cc(cc(c1)N=NC2=C(N=NC2=N)N)C(F)(F) F |
5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE |
| 38828 | U13 | 1 | C9 H7 F N6 | InChI=1S/C9H7FN6/c10-5-1- 3-6(4-2-5)13-14-7-8(11)15 -16-9(7)12/h1-4,11H,12H2/ b11-8+,14-13+; HALOLQDLOLYIOW-ZOBWXTBZSA-N |
[H]N=C1C(=C(N=N1)N)N=Nc2ccc(cc2)F; NC1=C (N=Nc2ccc(F)cc2)C(=N)N=N1; [H]/N=C/1\C(= C(N=N1)N)/N=N/c2ccc(cc2)F; Fc2ccc(/N=N/C =1C(=[N@H])N=NC=1N)cc2 |
4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE |
| 38829 | U14 | 1 | C10 H8 N6 O2 | InChI=1S/C10H8N6O2/c11-8- 7(9(12)16-15-8)14-13-6-3- 1-2-5(4-6)10(17)18/h1-4,1 1H,12H2,(H,17,18)/b11-8-, 14-13+; PIUSHRUXZPMNPD-KBABRGLLSA-N |
[H]N=C1C(=C(N=N1)N)N=Nc2cccc(c2)C(=O)O; [H]/N=C\1/C(=C(N=N1)N)/N=N/c2cccc(c2)C(= O)O; O=C(O)c2cc(/N=N/C=1C(=[N@H])N=NC=1N )ccc2; NC1=C(N=Nc2cccc(c2)C(O)=O)C(=N)N= N1 |
3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID |
| 38830 | U15 DB08669 ZINC000016052079 |
1 | C20 H31 N3 O5 | InChI=1S/C20H31N3O5/c1-11 (2)10-15(20(27)28-5)23-18 (25)13(4)22-19(26)17(24)1 6(21)14-8-6-12(3)7-9-14/h 6-9,11,13,15-17,24H,10,21 H2,1-5H3,(H,22,26)(H,23,2 5)/t13-,15+,16+,17-/m0/s1; BMHZOSJVDHAFEE-SVGFKBNWSA-N |
COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[C H](O)[CH](N)c1ccc(C)cc1; COC(=O)[C@@H](C C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H] (N)c1ccc(C)cc1; Cc1ccc(cc1)[C@H]([C@@H]( C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O C)O)N; O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1 ccc(cc1)C)C)CC(C)C; Cc1ccc(cc1)C(C(C(=O) NC(C)C(=O)NC(CC(C)C)C(=O)OC)O)N |
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE; 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER |
| 38831 | U16 DB08670 ZINC000016052056 |
1 | C22 H35 N3 O5 | InChI=1S/C22H35N3O5/c1-12 (2)11-17(22(29)30-6)25-20 (27)14(5)24-21(28)19(26)1 8(23)16-9-7-15(8-10-16)13 (3)4/h7-10,12-14,17-19,26 H,11,23H2,1-6H3,(H,24,28) (H,25,27)/t14-,17+,18+,19 -/m0/s1; WIWZNHHLFMPGGO-PIKADFDJSA-N |
COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[C H](O)[CH](N)c1ccc(cc1)C(C)C; O=C(OC)C(NC (=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC (C)C; CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C) NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O; COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O )[C@@H](O)[C@H](N)c1ccc(cc1)C(C)C; CC(C) CC(C(=O)OC)NC(=O)C(C)NC(=O)C(C(c1ccc(cc1 )C(C)C)N)O |
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE; 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER |
| 38832 | U17 ZINC000014965717 |
1 | C17 H33 N3 O6 | InChI=1S/C17H33N3O6/c1-5- 6-7-11(18)14(22)16(24)20- 13(9-21)15(23)19-12(8-10( 2)3)17(25)26-4/h10-14,21- 22H,5-9,18H2,1-4H3,(H,19, 23)(H,20,24)/t11-,12+,13+ ,14+/m1/s1; ZERLQNOHSLWIIV-RFGFWPKPSA-N |
O=C(NC(C(=O)OC)CC(C)C)C(NC(=O)C(O)C(N)CC CC)CO; CCCCC(C(C(=O)NC(CO)C(=O)NC(CC(C)C )C(=O)OC)O)N; CCCC[CH](N)[CH](O)C(=O)N[C H](CO)C(=O)N[CH](CC(C)C)C(=O)OC; CCCC[C@ @H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@ H](CC(C)C)C(=O)OC; CCCC[C@H]([C@@H](C(=O )N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC) O)N |
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE; 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER |
| 38833 | U18 | 0 | C27 H24 N4 O6 | InChI=1/C27H24N4O6/c1-14- 29-21-7-4-16-3-2-15(10-20 (16)24(21)25(34)30-14)12- 28-18-5-6-19-17(11-18)13- 31(26(19)35)22(27(36)37)8 -9-23(32)33/h2-7,10-11,22 ,28H,8-9,12-13H2,1H3,(H,3 2,33)(H,36,37)(H,29,30,34 )/t22-/m0/s1/f/h30,32,36H; BRVFNEZMTRVUGW-NNSDDZCYDQ |
CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4 )CN(C5=O)[C@@H](CCC(=O)O)C(=O)O; CC1=Nc2 ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O )=O)C5=O)c4)cc3c2C(=O)N1; CC1=Nc2ccc3ccc (cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)C(CCC (=O)O)C(=O)O; CC1=Nc2ccc3ccc(CNc4ccc5c(C N([CH](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O )N1; O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c( ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O |
(S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID |
| 38834 | U19 | 1 | C10 H7 F3 N6 | InChI=1S/C10H7F3N6/c11-10 (12,13)5-3-1-2-4-6(5)16-1 7-7-8(14)18-19-9(7)15/h1- 4,14H,15H2/b14-8-,17-16+; KJHMEAOMPGLBTJ-LKCQKNGNSA-N |
NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1; FC( F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2; [H]N=C1C(=C(N=N1)N)N=Nc2ccccc2C(F)(F)F; [H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F) (F)F |
5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE |
| 38835 | U1A ZINC000000453311 |
1 | C13 H18 N2 O3 S | InChI=1S/C13H18N2O3S/c1-1 1-3-5-13(6-4-11)19(17,18) 15-9-7-14(8-10-15)12(2)16 /h3-6H,7-10H2,1-2H3; RSIVSBAWSQRGLN-UHFFFAOYSA-N |
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C; CC (=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2; N1 (CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C |
1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| 38836 | U1B | 2 | C12 H14 N2 O4 | InChI=1S/C12H14N2O4/c15-8 -9-3-4-11(14(17)18)12(6-9 )13-5-1-2-10(16)7-13/h3-4 ,6,8,10,16H,1-2,5,7H2/t10 -/m0/s1; GGOBRMGVXJGMTC-JTQLQIEISA-N |
O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O; c1 cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O; c1cc(c( cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O; O[C@H]1 CCCN(C1)c2cc(C=O)ccc2[N](=O)=O |
4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde; 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde; 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde |
| 38837 | U1C | 5 | C14 H10 N4 O5 | InChI=1S/C14H10N4O5/c19-1 3-8-17(14(20)16-13)15-7-1 1-5-6-12(23-11)9-1-3-10(4 -2-9)18(21)22/h1-7H,8H2,( H,16,19,20)/b15-7-; OZOMQRBLCMDCEG-CHHVJCJISA-N |
[O-][N+](=O)c1ccc(cc1)c2oc(cc2)C=NN3CC(= O)NC3=O; c1cc(ccc1c2ccc(o2)C=NN3CC(=O)NC 3=O)[N+](=O)[O-]; [O-][N+](=O)c1ccc(cc1) c1ccc(\C=N/N2CC(=O)NC2=O)o1; [O-][N+](=O )c1ccc(cc1)c2oc(cc2)\C=N/N3CC(=O)NC3=O |
Dantrolene; 1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione |
| 38838 | U1D | 1 | C11 H14 N2 O2 S | InChI=1S/C11H14N2O2S/c1-7 (14)12-13-11(15)10-6-8-4- 2-3-5-9(8)16-10/h6H,2-5H2 ,1H3,(H,12,14)(H,13,15); DNSKRZJUSJXMPF-UHFFFAOYSA-N |
CC(=O)NNC(=O)c1cc2c(s1)CCCC2; CC(=O)NNC( =O)c1sc2CCCCc2c1; N(NC(C)=O)C(c2cc1CCCCc 1s2)=O |
N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide |
| 38839 | U1E CHEMBL1574733 ZINC000000056476 |
2 | C14 H18 N2 | InChI=1S/C14H18N2/c1-15(2 )12-9-5-7-11-8-6-10-13(14 (11)12)16(3)4/h5-10H,1-4H 3; GJFNRSDCSTVPCJ-UHFFFAOYSA-N |
CN(C)c1cccc2c1c(ccc2)N(C)C; CN(C)c1cccc2 cccc(N(C)C)c12 |
~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine |
| 38840 | U1F | 2 | C16 H16 N O5 | InChI=1S/C16H15NO5/c1-9-4 -10(2)6-11(5-9)15(18)12-7 -13(17(20)21)16(19)14(8-1 2)22-3/h4-8H,1-3H3,(H-,18 ,19,20,21)/p+1; BMCQZECDIDDMEU-UHFFFAOYSA-O |
Cc1cc(cc(c1)C(=O)c2cc(c(c(c2)OC)O)[N+](= O)O)C; COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc (C)cc(C)c2 |
(3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone |
| 38841 | U1G CHEMBL1719073 ZINC000000815570 |
1 | C11 H14 N2 O3 | InChI=1S/C11H14N2O3/c1-9( 14)12-4-6-13(7-5-12)11(15 )10-3-2-8-16-10/h2-3,8H,4 -7H2,1H3; IVYZJWUTDZYPEB-UHFFFAOYSA-N |
N1(CCN(CC1)C(C)=O)C(c2ccco2)=O; CC(=O)N1 CCN(CC1)C(=O)c2ccco2; CC(=O)N1CCN(CC1)C( =O)c2occc2 |
1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one |
| 38842 | U1H CHEMBL274193 ZINC000004219153 |
73 | C8 H8 F3 N | InChI=1S/C8H8F3N/c9-8(10, 11)7-3-1-6(5-12)2-4-7/h1- 4H,5,12H2; PRDBLLIPPDOICK-UHFFFAOYSA-N |
c1cc(ccc1CN)C(F)(F)F; NCc1ccc(cc1)C(F)(F )F |
[4-(trifluoromethyl)phenyl]methanamine; 4-(Trifluoromethyl)benzylamine; p-trifluoromethylbenzylamine; 4-Aminomethylbenzotrifluoride |
| 38843 | U1I | 1 | C13 H17 N O2 | InChI=1S/C13H17NO2/c1-10- 3-5-11(6-4-10)13(12(15)16 -2)7-8-14-9-13/h3-6,14H,7 -9H2,1-2H3/t13-/m0/s1; DZYXVONDWNODKG-ZDUSSCGKSA-N |
Cc1ccc(cc1)C2(CCNC2)C(=O)OC; COC(=O)[C]1 (CCNC1)c2ccc(C)cc2; COC(=O)[C@]1(CCNC1)c 2ccc(C)cc2; Cc1ccc(cc1)[C@@]2(CCNC2)C(=O )OC; COC(=O)C1(CCNC1)c1ccc(C)cc1 |
methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate |
| 38844 | U1J | 2 | C14 H11 Br N2 O4 | InChI=1S/C14H11BrN2O4/c1- 9-2-3-10(4-13(9)17(19)20) 8-21-14-5-11(15)6-16-12(1 4)7-18/h2-7H,8H2,1H3; IEPAGAQTUCUSCM-UHFFFAOYSA-N |
Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br ; Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-]) =O; O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([ O-])=O |
5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde |
| 38845 | U1K CHEMBL29024 DB04798 ZINC000000008933 |
1 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c1-1 0(2,3)7-5(8(13)12-16-7)4- 6(11)9(14)15/h6H,4,11H2,1 -3H3,(H,12,13)(H,14,15)/t 6-/m0/s1; FHWOAQCPEFTDOQ-LURJTMIESA-N |
CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[N H3+]; CC(C)(C)c1snc([O-])c1C[CH]([NH3+]) C(O)=O; [O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C )(C)C; CC(C)(C)c1snc([O-])c1C[C@H]([NH3+ ])C(O)=O; CC(C)(C)c1c(c(ns1)[O-])CC(C(=O )O)[NH3+] |
(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID; THIO-ATPA |
| 38846 | U1L | 1 | C15 H17 N5 O3 | InChI=1S/C15H17N5O3/c1-3- 8-16-15(22)13-18-11-7-5-4 -6-10(11)12(19-13)17-9(2) 14(21)20-23/h3-7,9,23H,1, 8H2,2H3,(H,16,22)(H,20,21 )(H,17,18,19)/t9-/m0/s1; ISWZNEONBBEJIZ-VIFPVBQESA-N |
C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O) NO; C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C( =O)NO; C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1) C(=O)NCC=C; CC(C(=O)NO)Nc1c2ccccc2nc(n1) C(=O)NCC=C |
4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide |
| 38847 | U1M | 1 | C14 H20 N2 O3 S | InChI=1S/C14H20N2O3S/c1-1 1-4-5-14(12(2)10-11)20(18 ,19)16-8-6-15(7-9-16)13(3 )17/h4-5,10H,6-9H2,1-3H3; VKTWNRQXKPNSFH-UHFFFAOYSA-N |
N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O; Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)C(=O)C ; CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2 C |
1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| 38848 | U1N CHEMBL218289 DB08672 ZINC000014958614 |
2 | C19 H21 F N2 O2 | InChI=1S/C19H21FN2O2/c1-1 3(2-3-14-4-6-16(7-5-14)19 (21)24)22-12-18(23)15-8-1 0-17(20)11-9-15/h4-11,13, 22H,2-3,12H2,1H3,(H2,21,2 4)/t13-/m1/s1; OIWWNWQZJJKBTR-CYBMUJFWSA-N |
C[CH](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F) cc2; C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2 ccc(F)cc2; CC(CCc1ccc(cc1)C(=O)N)NCC(=O) c2ccc(cc2)F; C[C@H](CCc1ccc(cc1)C(=O)N)N CC(=O)c2ccc(cc2)F; O=C(c1ccc(F)cc1)CNC(C )CCc2ccc(C(=O)N)cc2 |
4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE |
| 38849 | U1O | 1 | C15 H11 N O2 S | InChI=1S/C15H11NO2S/c1-9( 17)16-10-6-7-14-12(8-10)1 5(18)11-4-2-3-5-13(11)19- 14/h2-8H,1H3,(H,16,17); GLOTXRJEKGIJGO-UHFFFAOYSA-N |
CC(=O)Nc1ccc2c(c1)C(=O)c3ccccc3S2; CC(=O )Nc1ccc2Sc3ccccc3C(=O)c2c1 |
N-(9-oxidanylidenethioxanthen-2-yl)ethanamide |
| 38850 | U1P | 4 | C10 H14 N3 O9 P | InChI=1S/C10H14N3O9P/c11- 2-4-1-6(14)12-10(17)13(4) 9-8(16)7(15)5(22-9)3-21-2 3(18,19)20/h1-2,5,7-9,11, 15-16H,3H2,(H,12,14,17)(H 2,18,19,20)/b11-2+/t5-,7- ,8-,9-/m1/s1; GSNYQYNODBCZBM-XDMCGQROSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2 C(=O)NC(=O)C=C2C=N; O=C1NC(=O)N(C(C=[N@H ])=C1)C2OC(C(O)C2O)COP(=O)(O)O; [H]N=CC1 =CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O) O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]( O)(O)=O)N2C(=O)NC(=O)C=C2C=N; [H]/N=C/C1 =CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H] (O2)COP(=O)(O)O)O)O |
6-[(E)-iminomethyl]uridine 5'-phosphate |
| 38851 | U1Q ZINC000019735097 |
5 | C5 H5 F N2 | InChI=1S/C5H5FN2/c6-4-1-2 -5(7)8-3-4/h1-3H,(H2,7,8); YJTXQLYMECWULH-UHFFFAOYSA-N |
Nc1ccc(F)cn1; c1cc(ncc1F)N | 5-fluoranylpyridin-2-amine |
| 38852 | U1R | 2 | C17 H12 Br N O2 | InChI=1S/C17H12BrNO2/c18- 15-8-17(16(10-20)19-9-15) 21-11-12-5-6-13-3-1-2-4-1 4(13)7-12/h1-10H,11H2; ISBGRJXSCWCLKR-UHFFFAOYSA-N |
O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1; c1ccc2c c(ccc2c1)COc3cc(cnc3C=O)Br; Brc1cnc(C=O) c(OCc2ccc3ccccc3c2)c1 |
5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde |
| 38853 | U1S ZINC000058655678 |
1 | C17 H25 N3 O7 | InChI=1S/C17H25N3O7/c1-2- 26-16(24)10-3-6-19(7-4-10 )9-11-13(22)14(23)15(27-1 1)20-8-5-12(21)18-17(20)2 5/h5,8,10-11,13-15,22-23H ,2-4,6-7,9H2,1H3,(H,18,21 ,25)/t11-,13-,14+,15+/m0/ s1; JCIDLMJUELAXRU-SPWCGHHHSA-N |
CCOC(=O)C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C @@H](O2)N3C=CC(=O)NC3=O)O)O; O=C(OCC)C1C CN(CC1)CC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O; CCOC(=O)[CH]1CCN(CC1)C[CH]2O[CH]([CH](O) [CH]2O)N3C=CC(=O)NC3=O; CCOC(=O)[C@H]1CC N(CC1)C[C@@H]2O[C@H]([C@H](O)[C@H]2O)N3C =CC(=O)NC3=O; CCOC(=O)C1CCN(CC1)CC2C(C(C (O2)N3C=CC(=O)NC3=O)O)O |
1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione |
| 38854 | U1T ZINC000146051896 |
2 | C21 H22 N2 O | InChI=1S/C21H22N2O/c1-15- 5-4-6-18-19(15)13-20(22-2 1(18)24)17-9-7-16(8-10-17 )14-23-11-2-3-12-23/h4-10 ,13H,2-3,11-12,14H2,1H3,( H,22,24); INONXBKKVSBONG-UHFFFAOYSA-N |
Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3 ; O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3 )C; Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC C4 |
5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one |
| 38855 | U1U CHEMBL5288342 |
1 | C21 H19 Cl N4 O | InChI=1S/C21H19ClN4O/c1-1 3-4-6-16(10-14(13)2)26-9- 8-17-20(23-12-24-21(17)26 )25-15-5-7-19(27-3)18(22) 11-15/h4-12H,1-3H3,(H,23, 24,25); DZIHITUUUPJMOQ-UHFFFAOYSA-N |
Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl) OC; COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C) c4)cc1Cl |
~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
| 38856 | U1V CHEMBL5009407 ZINC000050580874 |
2 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c1-6- 4-8(9)3-2-7(6)5-13(10,11) 12/h2-4H,5H2,1H3,(H2,10,1 1,12); NSTXYAFVZNXQTB-UHFFFAOYSA-N |
Cc1cc(ccc1CS(=O)(=O)N)F; c1cc(CS(N)(=O)= O)c(C)cc1F; Cc1cc(F)ccc1C[S](N)(=O)=O |
1-(4-fluoro-2-methylphenyl)methanesulfonamide |
| 38857 | U1W | 4 | C12 H15 N3 | InChI=1S/C12H15N3/c1-2-14 -10-7-3-5-9-6-4-8-15(11(9 )10)12(14)13/h3,5,7,13H,2 ,4,6,8H2,1H3/b13-12+; PBCCOMRKDASFBZ-OUKQBFOZSA-N |
[H]/N=C\1/N2CCCc3c2c(ccc3)N1CC; CCN1C(=N )N2CCCc3cccc1c23; CCN1c2cccc3c2N(C1=N)CC C3 |
3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine |
| 38858 | U1X CHEMBL1709120 ZINC000000292940 |
2 | C11 H14 N2 O | InChI=1S/C11H14N2O/c14-11 (13-8-4-5-9-13)12-10-6-2- 1-3-7-10/h1-3,6-7H,4-5,8- 9H2,(H,12,14); NTBKXPQLQPBJJL-UHFFFAOYSA-N |
O=C(Nc1ccccc1)N2CCCC2; O=C(Nc1ccccc1)N1C CCC1; c1ccc(cc1)NC(=O)N2CCCC2 |
N-phenylpyrrolidine-1-carboxamide |
| 38859 | U1Y | 8 | C7 H14 O5 S | InChI=1S/C7H14O5S/c1-11-7 -6(10)5(9)4(8)3(2-13)12-7 /h3-10,13H,2H2,1H3/t3-,4- ,5+,6-,7-/m1/s1; XDEBRRDIMCXBPG-XUUWZHRGSA-N |
SCC1OC(C(C(C1O)O)O)OC; COC1C(C(C(C(O1)CS )O)O)O; CO[CH]1O[CH](CS)[CH](O)[CH](O)[C H]1O; CO[C@H]1[C@@H]([C@H]([C@@H]([C@H]( O1)CS)O)O)O; CO[C@@H]1O[C@H](CS)[C@@H](O )[C@H](O)[C@H]1O |
methyl 6-thio-beta-D-glucopyranoside |
| 38860 | U1Z CHEMBL4296718 ZINC000226098129 |
1 | C20 H19 N7 | InChI=1S/C20H19N7/c1-25-1 2-16(10-23-25)7-8-27-14-2 2-19(18-11-24-26(2)13-18) 20(27)17-5-3-15(9-21)4-6- 17/h3-6,10-14H,7-8H2,1-2H 3; RRZVGDGTWNQAPW-UHFFFAOYSA-N |
Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N )cn1; Cn1cc(cn1)CCn2cnc(c2c3ccc(cc3)C#N) c4cnn(c4)C |
4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile; BAZ2-ICR |
| 38861 | U20 ZINC000087520386 |
6 | C31 H53 N3 O19 P2 | InChI=1S/C31H53N3O19P2/c1 -3-4-5-6-7-8-9-10-11-12-1 9(37)15-23(39)51-28-24(32 -18(2)36)30(50-20(16-35)2 6(28)41)52-55(46,47)53-54 (44,45)48-17-21-25(40)27( 42)29(49-21)34-14-13-22(3 8)33-31(34)43/h13-14,19-2 1,24-30,35,37,40-42H,3-12 ,15-17H2,1-2H3,(H,32,36)( H,44,45)(H,46,47)(H,33,38 ,43)/t19-,20-,21-,24-,25- ,26-,27-,28-,29-,30-/m1/s 1; TZSJGZGYQDNRRX-MPLCHSTDSA-N |
CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH ](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2 O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH] 1NC(C)=O; CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C 1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C =CC(=O)NC3=O)O)O)NC(=O)C)O; CCCCCCCCCCC[ C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([ C@H]1O)CO)O[P@@](=O)(O)O[P@@](=O)(O)OC[C @@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3 =O)O)O)NC(=O)C)O; O=P(OC1OC(C(O)C(OC(=O) CC(O)CCCCCCCCCCC)C1NC(=O)C)CO)(O)OP(=O)( O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CCCCCC CCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H ](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C @H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC 3=O)[C@@H]1NC(C)=O |
uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-acetyl-D-glucosamine; (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-4-yl (3R)-3-hydroxytetradecanoate |
| 38862 | U21 ZINC000098209480 |
7 | C27 H45 N3 O19 P2 | InChI=1S/C27H45N3O19P2/c1 -3-4-5-6-7-8-15(33)11-19( 35)47-24-20(28-14(2)32)26 (46-16(12-31)22(24)37)48- 51(42,43)49-50(40,41)44-1 3-17-21(36)23(38)25(45-17 )30-10-9-18(34)29-27(30)3 9/h9-10,15-17,20-26,31,33 ,36-38H,3-8,11-13H2,1-2H3 ,(H,28,32)(H,40,41)(H,42, 43)(H,29,34,39)/t15-,16-, 17-,20-,21-,22-,23-,24-,2 5-,26-/m1/s1; MQPZMQHQQMJGDE-MCDYFTFASA-N |
CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@ @H](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC [C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O) NC3=O)[C@@H]1NC(C)=O; CCCCCCCC(CC(=O)OC1 C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C( C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O; CCCC CCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@ H]([C@H]1O)CO)O[P@@](=O)(O)O[P@@](=O)(O) OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O )NC3=O)O)O)NC(=O)C)O; O=P(OC1OC(C(O)C(OC (=O)CC(O)CCCCCCC)C1NC(=O)C)CO)(O)OP(=O)( O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CCCCCC C[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO)O[CH] (O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH] (O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O |
uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acetyl-D-glucosamine; (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-4-yl (3R)-3-hydroxydecanoate |
| 38863 | U22 ZINC000098209481 |
3 | C29 H50 N4 O18 P2 | InChI=1S/C29H50N4O18P2/c1 -3-4-5-6-7-8-9-10-17(36)1 3-21(38)31-22-23(30-16(2) 35)28(49-18(14-34)24(22)3 9)50-53(45,46)51-52(43,44 )47-15-19-25(40)26(41)27( 48-19)33-12-11-20(37)32-2 9(33)42/h11-12,17-19,22-2 8,34,36,39-41H,3-10,13-15 H2,1-2H3,(H,30,35)(H,31,3 8)(H,43,44)(H,45,46)(H,32 ,37,42)/t17-,18-,19-,22-, 23-,24-,25-,26-,27-,28-/m 1/s1; AGYVEKOUTSGPCD-SSVOXRMNSA-N |
CCCCCCCCCC(CC(=O)NC1C(C(OC(C1O)CO)OP(=O) (O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O )O)O)NC(=O)C)O; CCCCCCCCC[CH](O)CC(=O)N[ CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P] (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC (=O)NC3=O)[CH]1NC(C)=O; CCCCCCCCC[C@@H]( O)CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H]( O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@ H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC( C)=O; CCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H] ([C@H](O[C@@H]([C@H]1O)CO)O[P@](=O)(O)O[ P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O 2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O; O=C1C=C N(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC 3OC(C(O)C(NC(=O)CC(O)CCCCCCCCC)C3NC(=O)C )CO)O)O |
uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acetyl-D-glucosamine; (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-y l [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| 38864 | U23 | 0 | C9 H12 N2 O11 P2 | InChI=1S/C9H12N2O11P2/c12 -5-1-2-11(9(13)10-5)8-7-6 (21-24(17,18)22-7)4(20-8) 3-19-23(14,15)16/h1-2,4,6 -8H,3H2,(H,17,18)(H,10,12 ,13)(H2,14,15,16)/t4-,6-, 7-,8-/m1/s1; PXHRDNPZBBFFEO-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H ](O2)COP(=O)(O)O)OP(=O)(O3)O; O[P](O)(=O )OC[C@H]1O[C@H]([C@@H]2O[P](O)(=O)O[C@H] 12)N3C=CC(=O)NC3=O; O[P](O)(=O)OC[CH]1O[ CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC 3=O; N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O) O)C(O3)COP(=O)(O)O; C1=CN(C(=O)NC1=O)C2C 3C(C(O2)COP(=O)(O)O)OP(=O)(O3)O |
URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE |
| 38865 | U25 | 0 | C9 H13 N2 O9 P | InChI=1/C9H13N2O9P/c12-5- 1-2-11(9(15)10-5)8-7(14)6 (13)4(20-8)3-19-21(16,17) 18/h1-2,4,6-8,13-14H,3H2, (H,10,12,15)(H2,16,17,18) /t4-,6-,7-,8-/m1/s1/f/h10 ,16-17H; DJJCXFVJDGTHFX-UUVCVCPKDX |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O) O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[ P](O)(O)=O)N2C=CC(=O)NC2=O |
URIDINE-5'-MONOPHOSPHATE |
| 38866 | U26 | 1 | C19 H14 F N3 O2 | InChI=1S/C19H14FN3O2/c20- 15-7-5-13(6-8-15)11-22-12 -18(24)23(19(22)25)17-10- 21-9-14-3-1-2-4-16(14)17/ h1-10H,11-12H2; ZKUHTBIQDMFRSK-UHFFFAOYSA-N |
Fc1ccc(CN2CC(=O)N(C2=O)c3cncc4ccccc34)cc 1; Fc1ccc(CN2CC(=O)N(C2=O)c2cncc3ccccc32 )cc1; c1ccc2c(c1)cncc2N3C(=O)CN(C3=O)Cc4 ccc(cc4)F |
(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione |
| 38867 | U27 CHEMBL3769701 ZINC000653714964 |
2 | C24 H23 N7 O3 S2 | InChI=1S/C24H23N7O3S2/c32 -19(13-16-7-3-1-4-8-16)25 -21-27-29-23(35-21)31-12- 11-18(15-31)34-24-30-28-2 2(36-24)26-20(33)14-17-9- 5-2-6-10-17/h1-10,18H,11- 15H2,(H,25,27,32)(H,26,28 ,33)/t18-/m1/s1; JGTIIKRXHSZCBG-GOSISDBHSA-N |
c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nn c(s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)Nc2s c(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn 4)nn2; C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN( c4nnc(NC(Cc3ccccc3)=O)s4)C5; O=C(Cc1cccc c1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5cccc c5)nn4)nn2; c1ccc(cc1)CC(=O)Nc2nnc(s2)N3 CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5 |
2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| 38868 | U28 | 1 | C19 H24 Cl N O4 | InChI=1S/C19H24ClNO4/c1-3 -19(17(23)12-16(22)18(24) 25-2)7-9-21(10-8-19)13-14 -5-4-6-15(20)11-14/h4-6,1 1-12,22H,3,7-10,13H2,1-2H 3/b16-12-; XJCFJTQYBHKWBO-VBKFSLOCSA-N |
CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/ C(=O)OC; CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O )C=C(O)C(=O)OC; CCC1(CCN(CC1)Cc2cccc(c2) Cl)C(=O)/C=C(/C(=O)OC)\O; CCC1(CCN(CC1)C c2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O |
methyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate |
| 38869 | U29 | 1 | C9 H15 N O3 | InChI=1S/C9H15NO3/c1-6-4- 5-8(9(12)13-3)10(6)7(2)11 /h6,8H,4-5H2,1-3H3/t6-,8- /m0/s1; OZKGZCZMUGXZPD-XPUUQOCRSA-N |
C[C@H]1CC[C@H](N1C(=O)C)C(=O)OC; COC(=O) [CH]1CC[CH](C)N1C(C)=O; CC1CCC(N1C(=O)C) C(=O)OC; COC(=O)[C@@H]1CC[C@H](C)N1C(C)= O; CC1CCC(C(=O)OC)N1C(=O)C |
methyl (5S)-1-acetyl-5-methyl-L-prolinate |
| 38870 | U2A | 5 | C7 H14 O5 S | InChI=1S/C7H14O5S/c1-11-7 -6(13)5(10)4(9)3(2-8)12-7 /h3-10,13H,2H2,1H3/t3-,4- ,5+,6-,7-/m1/s1; VHSKYAXEXJLKPC-XUUWZHRGSA-N |
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO) O)O)S; CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH ]1S; SC1C(O)C(O)C(OC1OC)CO; COC1C(C(C(C( O1)CO)O)O)S; CO[C@@H]1O[C@H](CO)[C@@H](O )[C@H](O)[C@H]1S |
methyl 2-thio-beta-D-glucopyranoside |
| 38871 | U2B | 1 | C20 H15 N3 O2 | InChI=1S/C20H15N3O2/c24-1 8-20(10-9-13-5-2-4-8-16(1 3)20)22-19(25)23(18)17-12 -21-11-14-6-1-3-7-15(14)1 7/h1-8,11-12H,9-10H2,(H,2 2,25)/t20-/m1/s1; BYRXZERFENWTMH-HXUWFJFHSA-N |
O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5cc ccc45; O=C1N(C(=O)NC21CCc1ccccc12)c1cncc 2ccccc21; c1ccc2c(c1)cncc2N3C(=O)[C@]4(C Cc5c4cccc5)NC3=O; O=C1N[C]2(CCc3ccccc23) C(=O)N1c4cncc5ccccc45; c1ccc2c(c1)cncc2N 3C(=O)C4(CCc5c4cccc5)NC3=O |
(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione |
| 38872 | U2C | 1 | C17 H17 Cl N4 O3 | InChI=1S/C17H17ClN4O3/c1- 10(16(23)22-24)7-15-13-8- 11(18)4-5-14(13)20-17(21- 15)19-9-12-3-2-6-25-12/h2 -6,8,10,24H,7,9H2,1H3,(H, 22,23)(H,19,20,21)/t10-/m 1/s1; KUFSBQCOICNILM-SNVBAGLBSA-N |
C[C@H](Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C( =O)NO; C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)c c13)C(=O)NO; CC(Cc1c2cc(ccc2nc(n1)NCc3cc co3)Cl)C(=O)NO; C[C@H](Cc1nc(NCc2occc2)n c3ccc(Cl)cc13)C(=O)NO |
(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide |
| 38873 | U2D | 4 | C16 H30 O7 | InChI=1S/C16H30O7/c1-2-3- 4-5-6-7-8-9-12(17)22-10-1 1-13(18)14(19)15(20)16(21 )23-11/h11,13-16,18-21H,2 -10H2,1H3/t11-,13-,14+,15 -,16+/m1/s1; WVGXAJWVJXKEID-JZYAIQKZSA-N |
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[ C@@H](O)[C@@H]1O; CCCCCCCCCC(=O)OC[CH]1O [CH](O)[CH](O)[CH](O)[CH]1O; C1(C(C(O)C( C(O1)COC(CCCCCCCCC)=O)O)O)O; CCCCCCCCCC( =O)OCC1C(C(C(C(O1)O)O)O)O; CCCCCCCCCC(=O )OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O) O)O)O |
6-O-decanoyl-alpha-D-glucopyranose |
| 38874 | U2E CHEMBL4217805 |
2 | C25 H31 N3 O6 | InChI=1S/C25H31N3O6/c1-4- 33-23-8-5-18(17(2)29)16-2 1(23)27-24(30)19-6-7-22(2 0(15-19)25(31)32-3)34-14- 13-28-11-9-26-10-12-28/h5 -8,15-16,26H,4,9-14H2,1-3 H3,(H,27,30); LQHWWGHAUAZICR-UHFFFAOYSA-N |
CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2 )C(=O)OC)C(C)=O; CCOc1ccc(cc1NC(=O)c2ccc (c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C |
methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate |
| 38875 | U2F CHEMBL593830 DB03488 ZINC000016051573 |
56 | C15 H23 F N2 O16 P2 | InChI=1S/C15H23FN2O16P2/c 16-8-11(23)9(21)5(3-19)32 -14(8)33-36(28,29)34-35(2 6,27)30-4-6-10(22)12(24)1 3(31-6)18-2-1-7(20)17-15( 18)25/h1-2,5-6,8-14,19,21 -24H,3-4H2,(H,26,27)(H,28 ,29)(H,17,20,25)/t5-,6-,8 -,9-,10-,11-,12-,13-,14-/ m1/s1; NGTCPFGWXMBZEP-NQQHDEILSA-N |
O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC 3OC(N2C=CC(=O)NC2=O)C(O)C3O; C1=CN(C(=O) NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C (C(C(C(O3)CO)O)O)F)O)O; OC[C@H]1O[C@H](O [P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([ C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F) [C@@H](O)[C@@H]1O; C1=CN(C(=O)NC1=O)[C@H ]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O [P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([ C@H](O3)CO)O)O)F)O)O; OC[CH]1O[CH](O[P]( O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH ]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O |
URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE |
| 38876 | U2G DB04514 ZINC000058661254 |
7 | C19 H24 N7 O13 P | InChI=1S/C19H24N7O13P/c20 -18-23-14-9(15(32)24-18)2 1-5-26(14)16-12(31)10(29) 7(38-16)4-36-40(34,35)39- 13-11(30)6(3-27)37-17(13) 25-2-1-8(28)22-19(25)33/h 1-2,5-7,10-13,16-17,27,29 -31H,3-4H2,(H,34,35)(H,22 ,28,33)(H3,20,23,24,32)/t 6-,7-,10-,11-,12-,13-,16- ,17-/m1/s1; DFYLLEBFVZTKHD-VMIOUTBZSA-N |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N 5C=CC(=O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1 =Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@]( O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N 5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O; c1nc2c( n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC( =O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1=Nc2n( cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH] 4[CH](O)[CH](CO)O[CH]4N5C=CC(=O)NC5=O)[C H](O)[CH]3O; O=C1C=CN(C(=O)N1)C5OC(CO)C( O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O) C(O)C4O |
URIDYLYL-2'-5'-PHOSPHO-GUANOSINE; PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE ESTER |
| 38877 | U2H | 2 | C20 H24 N2 O | InChI=1S/C20H24N2O/c1-3-1 1-22(2)14-17-13-21-20-10- 9-18(12-19(17)20)23-15-16 -7-5-4-6-8-16/h4-10,12-13 ,21H,3,11,14-15H2,1-2H3; IWUWPBUWKVJQPU-UHFFFAOYSA-N |
CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CC CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 |
~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine |
| 38878 | U2I | 1 | C20 H19 N3 O2 | InChI=1S/C20H19N3O2/c1-14 -12-23(13-16-7-3-5-9-19(1 6)25-14)20(24)22-18-11-21 -10-15-6-2-4-8-17(15)18/h 2-11,14H,12-13H2,1H3,(H,2 2,24)/t14-/m0/s1; GDUZGWMNCDBRFJ-AWEZNQCLSA-N |
C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc3 4; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3 cccc4; O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC (C)C1; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cnc c4ccccc34; CC1CN(Cc2ccccc2O1)C(=O)Nc3cnc c4c3cccc4 |
(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide |
| 38879 | U2J CHEMBL4645901 |
4 | C23 H24 N10 O5 S | InChI=1S/C23H24N10O5S/c1- 24-19(35)15-10-39-21(26-1 5)16-7-13(25-20(36)14-8-1 7(34)32(2)23(38)27-14)9-3 3(16)22(37)12-5-3-11(4-6- 12)18-28-30-31-29-18/h3-6 ,10,13-14,16H,7-9H2,1-2H3 ,(H,24,35)(H,25,36)(H,27, 38)(H,28,29,30,31)/t13-,1 4-,16-/m0/s1; SYFLGRBSBZONAM-DZKIICNBSA-N |
CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(= O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O; CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c 3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N (C(=O)N5)C; CNC(=O)c1csc(n1)[C@@H]2C[C@@ H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C @@H]5CC(=O)N(C)C(=O)N5; CNC(=O)c1csc(n1) C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O) C5CC(=O)N(C(=O)N5)C |
(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
| 38880 | U2K CHEMBL3809834 ZINC000653836241 |
2 | C16 H15 N3 O2 | InChI=1S/C16H15N3O2/c1-10 -15(16-19(17-10)7-8-21-16 )13-9-18(11(2)20)14-6-4-3 -5-12(13)14/h3-6,9H,7-8H2 ,1-2H3; RVHAVBXZRUCGCC-UHFFFAOYSA-N |
Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C; CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34 |
1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone |
| 38881 | U2L ZINC000058650837 |
0 | C13 H21 N2 O10 P | InChI=1S/C13H21N2O10P/c1- 7-5-15(13(18)14-11(7)17)1 2-9(16)10(23-4-3-22-2)8(2 5-12)6-24-26(19,20)21/h5, 8-10,12,16H,3-4,6H2,1-2H3 ,(H,14,17,18)(H2,19,20,21 )/t8-,9-,10-,12-/m1/s1; KIDCHLZJMPQNHC-DNRKLUKYSA-N |
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )OCCOC)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C @@H]1CO[P](O)(O)=O)N2C=C(C)C(=O)NC2=O; C OCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[ C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O) OCCOC)O; O=C1NC(=O)N(C=C1C)C2OC(C(OCCOC) C2O)COP(=O)(O)O |
5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE |
| 38882 | U2M | 0 | C7 H15 N O2 S | InChI=1S/C7H15NO2S/c8-6(7 (9)10)4-2-1-3-5-11/h6,11H ,1-5,8H2,(H,9,10)/t6-/m0/ s1; QICNSJMVLZSQPX-LURJTMIESA-N |
NC(C(O)=O)CCCCCS; C(CCC(C(=O)O)N)CCS; N[ CH](CCCCCS)C(O)=O; C(CC[C@@H](C(=O)O)N)C CS; N[C@@H](CCCCCS)C(O)=O |
(2S)-2-amino-7-sulfanylheptanoic acid |
| 38883 | U2N | 0 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-6 -7(14)4(3-19-21(16,17)18) 20-8(6)12-2-1-5(13)11-9(1 2)15/h1-2,4,6-8,14H,3,10H 2,(H,11,13,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; OWNKJJAVEHMKCW-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O) O)N; N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)= O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O)OCC2O C(N1C(=O)NC(=O)C=C1)C(N)C2O; C1=CN(C(=O) NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(= O)(O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O )=O)O[CH]1N2C=CC(=O)NC2=O |
2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| 38884 | U2O | 1 | C15 H17 Cl N4 O2 | InChI=1S/C15H17ClN4O2/c1- 3-6-17-15-18-12-5-4-10(16 )8-11(12)13(19-15)7-9(2)1 4(21)20-22/h3-5,8-9,22H,1 ,6-7H2,2H3,(H,20,21)(H,17 ,18,19)/t9-/m1/s1; VGJWDXMUBQZRCH-SECBINFHSA-N |
CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO; C [C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO ; C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O )NO; C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C( =O)NO |
(2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide |
| 38885 | U2P CHEMBL447360 ZINC000004095997 |
11 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-3 -4-6(14)7(20-21(16,17)18) 8(19-4)11-2-1-5(13)10-9(1 1)15/h1-2,4,6-8,12,14H,3H 2,(H,10,13,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; HQIDPEYTETUCNF-XVFCMESISA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2OP(=O)(O)O)C O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(= O)(O)O; OC[CH]1O[CH]([CH](O[P](O)(O)=O)[ CH]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O) [C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O) (O)O; OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O) [C@@H]1O)N2C=CC(=O)NC2=O |
PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER; URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE |
| 38886 | U2Q CHEMBL1742002 ZINC000000169889 |
1 | C7 H6 N2 O4 S | InChI=1S/C7H6N2O4S/c10-6( 11)4-14-7-5(9(12)13)2-1-3 -8-7/h1-3H,4H2,(H,10,11); WBPUHBNGHSAAGT-UHFFFAOYSA-N |
c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]; OC(=O) CSc1ncccc1[N+]([O-])=O |
2-[(3-Nitro-2-pyridyl)thio]acetic acid; 2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid; 2-(3-nitropyridin-2-yl)sulfanylacetic acid |
| 38887 | U2R CHEMBL3249298 ZINC000000404253 |
2 | C8 H7 F O3 | InChI=1S/C8H7FO3/c9-6-1-3 -7(4-2-6)12-5-8(10)11/h1- 4H,5H2,(H,10,11); ZBIULCVFFJJYTN-UHFFFAOYSA-N |
OC(=O)COc1ccc(F)cc1; c1cc(ccc1OCC(=O)O)F ; O=C(O)COc1ccc(F)cc1 |
(4-fluorophenoxy)acetic acid |
| 38888 | U2S ZINC000058638925 |
1 | C13 H19 N3 O6 | InChI=1S/C13H19N3O6/c17-9 -1-2-16(13(20)14-9)12-11( 19)10(18)8(22-12)7-15-3-5 -21-6-4-15/h1-2,8,10-12,1 8-19H,3-7H2,(H,14,17,20)/ t8-,10-,11+,12+/m0/s1; LZYQLCIKQTYBER-OHBODLIOSA-N |
C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O; O[CH]1[CH](O)[CH](O[CH]1CN2CCOCC2)N3C=C C(=O)NC3=O; C1COCCN1C[C@H]2[C@@H]([C@H]( [C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1[ C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(= O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C N3CCOCC3 |
1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 38889 | U2T CHEMBL1306063 ZINC000000115314 |
1 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c1-13 (2,3)9-6-4-8(5-7-9)10-15- 12(19-17-10)11(18)16-14/h 4-7H,14H2,1-3H3,(H,16,18); VCNKWJYUMPASMU-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)c2nc(on2)C(=O)NN; CC(C )(C)c1ccc(cc1)c2noc(n2)C(=O)NN |
3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide |
| 38890 | U2U CHEMBL4460098 |
2 | C23 H21 N3 O4 S | InChI=1S/C23H21N3O4S/c1-1 5-7-10-19(26-31(27,28)22- 6-4-3-5-20(22)29-2)21(13- 15)30-17-8-9-18-16(14-17) 11-12-25-23(18)24/h3-14,2 6H,1-2H3,(H2,24,25); BWEJNHRMGZUMNU-UHFFFAOYSA-N |
COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4 c(N)nccc4c3; COc1ccccc1S(=O)(=O)Nc1ccc(C )cc1Oc1cc2ccnc(N)c2cc1; Cc1ccc(c(c1)Oc2c cc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC |
N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide |
| 38891 | U2V CHEMBL5191467 |
1 | C23 H27 Cl F3 N5 O5 S | InChI=1S/C23H27ClF3N5O5S/ c24-17-13-16(23(25,26)27) 14-19(15-17)31-9-11-32(12 -10-31)38(36,37)20-6-4-18 (5-7-20)29-22(34)28-8-2-1 -3-21(33)30-35/h4-7,13-15 ,35H,1-3,8-12H2,(H,30,33) (H2,28,29,34); YNBLMVJKYWHKRJ-UHFFFAOYSA-N |
ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N 2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F; c1cc(cc c1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2) c3cc(cc(c3)Cl)C(F)(F)F; c1cc(NC(NCCCCC(N O)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F) Cl)CC3)(=O)=O |
5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide |
| 38892 | U2W ZINC000002561312 |
1 | C4 H Cl2 N3 O3 | InChI=1S/C4HCl2N3O3/c5-1- 2(6)4(10)8-7-3(1)9(11)12/ h(H,8,10); SCNATHDZNWMBOX-UHFFFAOYSA-N |
C1(=C(C(=NNC1=O)N(=O)=O)Cl)Cl; ClC1=C(Cl )C(=NNC1=O)[N](=O)=O |
4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one |
| 38893 | U2X ZINC000098209482 |
0 | C16 H23 N O3 | InChI=1S/C16H23NO3/c17-15 (16(18)19)10-12-6-8-14(9- 7-12)20-11-13-4-2-1-3-5-1 3/h6-9,13,15H,1-5,10-11,1 7H2,(H,18,19)/t15-/m0/s1; ZMSRPKLDTYMXDT-HNNXBMFYSA-N |
c1cc(ccc1C[C@@H](C(=O)O)N)OCC2CCCCC2; N[ CH](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O; c1cc(c cc1CC(C(=O)O)N)OCC2CCCCC2; O=C(O)C(N)Cc2 ccc(OCC1CCCCC1)cc2; N[C@@H](Cc1ccc(OCC2C CCCC2)cc1)C(O)=O |
O-(cyclohexylmethyl)-L-tyrosine |
| 38894 | U2Y ZINC000169745514 |
4 | C10 H14 B N O3 | InChI=1S/C10H14BNO3/c1-3- 12(2)10(13)8-4-6-9(7-5-8) 11(14)15/h4-7,14-15H,3H2, 1-2H3; AWXVNEUNYSIXAD-UHFFFAOYSA-N |
N(C)(CC)C(=O)c1ccc(B(O)O)cc1; CCN(C)C(=O )c1ccc(cc1)B(O)O; B(c1ccc(cc1)C(=O)N(C)C C)(O)O |
{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid |
| 38895 | U2Z ZINC000095921087 |
4 | C12 H15 N3 O | InChI=1S/C12H15N3O/c1-9-6 -11(8-16)14-15(9)12-5-3-2 -4-10(12)7-13/h2-6,16H,7- 8,13H2,1H3; JEGHUHKDKMLZCL-UHFFFAOYSA-N |
n1c(cc(n1c2c(cccc2)CN)C)CO; Cc1cc(nn1c2c cccc2CN)CO; Cc1cc(CO)nn1c2ccccc2CN |
[1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol |
| 38896 | U30 CHEMBL4740383 DB17506 |
3 | C23 H22 N8 O | InChI=1S/C23H22N8O/c1-14- 15(11-24)6-4-8-17(14)18-1 0-19(28-22(25)27-18)20-13 -31(30-29-20)12-16-7-5-9- 21(26-16)23(2,3)32/h4-10, 13,32H,12H2,1-3H3,(H2,25, 27,28); BUXIAWLTBSXYSW-UHFFFAOYSA-N |
Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C (C)(C)O)nn3)C#N; Cc1c(cccc1c2cc(nc(n2)N) c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N |
3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile |
| 38897 | U31 ZINC000058639083 |
0 | C12 H20 N3 O9 P | InChI=1S/C12H20N3O9P/c13- 3-1-5-22-10-9(17)7(6-23-2 5(19,20)21)24-11(10)15-4- 2-8(16)14-12(15)18/h2,4,7 ,9-11,17H,1,3,5-6,13H2,(H ,14,16,18)(H2,19,20,21)/t 7-,9-,10-,11-/m1/s1; BYBLQLKEQYUZOM-QCNRFFRDSA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCCN)COP(=O )(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(= O)(O)O)O)OCCCN; NCCCO[C@@H]1[C@H](O)[C@@ H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)O)O)OCCCN; NCCCO[CH]1[C H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O) NC2=O |
2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE |
| 38898 | U32 DB08673 ZINC000016051832 |
1 | C12 H15 N3 O2 S2 | InChI=1S/C12H15N3O2S2/c1- 8(2)11-7-14-12(18-11)15-9 -3-5-10(6-4-9)19(13,16)17 /h3-8H,1-2H3,(H,14,15)(H2 ,13,16,17); LPQUJAANWFHCJV-UHFFFAOYSA-N |
CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1; C C(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N; O=S( =O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2 |
4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE; PNU-230032 |
| 38899 | U33 CHEMBL222280 DB12028 ZINC000001081243 |
0 | C9 H11 Br N2 O5 | InChI=1S/C9H11BrN2O5/c10- 4-2-12(9(16)11-8(4)15)7-1 -5(14)6(3-13)17-7/h2,5-7, 13-14H,1,3H2,(H,11,15,16) /t5-,6+,7+/m0/s1; WOVKYSAHUYNSMH-RRKCRQDMSA-N |
OC[CH]1O[CH](C[CH]1O)N2C=C(Br)C(=O)NC2=O ; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O; BrC =1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO; C1[C@ @H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO) O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(= O)NC2=O |
5-BROMO-2'-DEOXY URIDINE |
| 38900 | U34 ZINC000098209483 |
0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c13- 5-1-2-12(10(17)11-5)9-8(1 6)7(15)4(21-9)3-6(14)22(1 8,19)20/h1-2,4,6-9,14-16H ,3H2,(H,11,13,17)(H2,18,1 9,20)/t4-,6+,7-,8-,9-/m1/ s1; FLYSTTLIYFQZMI-PMPOVCSBSA-N |
O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2 C=CC(=O)NC2=O)[P](O)(O)=O; O[CH](C[CH]1O [CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O )(O)=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC (O)P(=O)(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O 2)CC(O)P(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[ C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O )O)O)O |
URIDINE 5'-MONOMETHYLPHOSPHATE |
| 38901 | U35 CHEMBL1069 DB00177 ZINC000003875259 |
5 | C24 H29 N5 O3 | InChI=1S/C24H29N5O3/c1-4- 5-10-21(30)29(22(16(2)3)2 4(31)32)15-17-11-13-18(14 -12-17)19-8-6-7-9-20(19)2 3-25-27-28-26-23/h6-9,11- 14,16,22H,4-5,10,15H2,1-3 H3,(H,31,32)(H,25,26,27,2 8)/t22-/m0/s1; ACWBQPMHZXGDFX-QFIPXVFZSA-N |
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3 )[C@@H](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc( cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O; C CCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3) [CH](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(cc1 )c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O |
(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid; (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid; Diovan; Tareg; Provas; Exforge; N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine |
| 38902 | U36 ZINC000058639051 |
0 | C12 H19 N2 O10 P | InChI=1S/C12H19N2O10P/c1- 21-4-5-22-10-9(16)7(6-23- 25(18,19)20)24-11(10)14-3 -2-8(15)13-12(14)17/h2-3, 7,9-11,16H,4-6H2,1H3,(H,1 3,15,17)(H2,18,19,20)/t7- ,9-,10-,11-/m1/s1; LOGKNOMZHBMDQP-QCNRFFRDSA-N |
COCCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O) O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C =CC(=O)NC2=O)COP(=O)(O)O)O; COCCO[CH]1[C H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O) NC2=O; COCCO[C@@H]1[C@H](O)[C@@H](CO[P]( O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O )OCC2OC(N1C(=O)NC(=O)C=C1)C(OCCOC)C2O |
2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE |
| 38903 | U37 | 0 | C9 H13 N2 O8 P S | InChI=1S/C9H13N2O8PS/c12- 5-1-2-11(9(15)10-5)8-7(14 )6(13)4(19-8)3-18-20(16,1 7)21/h1-2,4,6-8,13-14H,3H 2,(H,10,12,15)(H2,16,17,2 1)/t4-,6-,7-,8-/m1/s1; NSEBKRRODBXALJ-XVFCMESISA-N |
O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2 O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S) O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O) (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H] 1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O |
URIDINE 5'-MONOTHIOPHOSPHATE |
| 38904 | U38 CHEMBL1697724 ZINC000004099035 |
2 | C24 H32 O8 | InChI=1S/C24H32O8/c1-24-9 -8-14-13-5-3-12(25)10-11( 13)2-4-15(14)16(24)6-7-17 (24)31-23-20(28)18(26)19( 27)21(32-23)22(29)30/h3,5 ,10,14-21,23,25-28H,2,4,6 -9H2,1H3,(H,29,30)/t14-,1 5-,16+,17+,18+,19+,20-,21 +,23-,24+/m1/s1; MTKNDAQYHASLID-QXYWQCSFSA-N |
CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5 )C(=O)O)O)O)O)O; C[C]12CC[CH]3[CH](CCc4c c(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O )[CH](O)[CH]5O)C(O)=O; C[C@]12CC[C@H]3[C @@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@ @H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O )=O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C @@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H] ([C@H](O5)C(=O)O)O)O)O)O |
Estradiol-17beta-glucuronide |
| 38905 | U39 CHEMBL5177388 ZINC000206701523 |
1 | C18 H20 N2 O4 S | InChI=1S/C18H20N2O4S/c1-2 -24-17-10-6-5-9-16(17)19- 18(21)14-7-3-4-8-15(14)20 -25(22,23)13-11-12-13/h3- 10,13,20H,2,11-12H2,1H3,( H,19,21); RCSLEKLNDJJJLF-UHFFFAOYSA-N |
CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3 ; CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C 3CC3; O=S(=O)(Nc1ccccc1C(=O)Nc1ccccc1OCC )C1CC1 |
2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide |
| 38906 | U3A | 3 | C20 H17 F3 N4 O4 | InChI=1S/C20H17F3N4O4/c1- 31-14-10-11(6-8-24-14)7-9 -25-18(29)15-16(28)19(30) 27-17(26-15)12-4-2-3-5-13 (12)20(21,22)23/h2-6,8,10 ,28H,7,9H2,1H3,(H,25,29)( H,26,27,30); AUIOMZXCKKSZAA-UHFFFAOYSA-N |
C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NC Cc3ccnc(c3)OC)=O; COc1cc(ccn1)CCNC(=O)C2 =C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O; COc1c c(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F )(F)F)ccn1 |
5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide |
| 38907 | U3B | 0 | C29 H40 N4 O7 | InChI=1S/C29H40N4O7/c1-28 (2,3)12-31-11-14-10-17(32 (4)5)15-8-13-9-16-21(33(6 )7)24(36)20(27(30)39)26(3 8)29(16,40)25(37)18(13)23 (35)19(15)22(14)34/h10,13 ,16,21,31,34-35,38,40H,8- 9,11-12H2,1-7H3,(H2,30,39 )/t13-,16-,21-,29-/m0/s1; VJYKVCURWJGLPG-IQZGDKDPSA-N |
CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C) C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C 2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H] 2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3 C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C; CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C) C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1= O)O)O)N(C)C |
Omadacycline; Omadacycline; (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
| 38908 | U3C ZINC000158527183 |
1 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-8-4 -2-6-10(13-8)14-11(15)9-5 -3-7-12-9/h2,4,6,9,12H,3, 5,7H2,1H3,(H,13,14,15)/t9 -/m1/s1; QILVMVSMHKJUDZ-SECBINFHSA-N |
Cc1cccc(n1)NC(=O)C2CCCN2; O=C(Nc1cccc(C) n1)C1CCCN1; Cc1cccc(n1)NC(=O)[C@H]2CCCN2 ; Cc1cccc(NC(=O)[C@H]2CCCN2)n1; Cc1cccc( NC(=O)[CH]2CCCN2)n1 |
N-(6-methylpyridin-2-yl)-D-prolinamide |
| 38909 | U3D | 1 | C46 H88 N O8 P | InChI=1S/C46H88NO8P/c1-6- 8-10-12-14-16-18-20-22-23 -25-26-28-30-32-34-36-38- 45(48)52-42-44(43-54-56(5 0,51)53-41-40-47(3,4)5)55 -46(49)39-37-35-33-31-29- 27-24-21-19-17-15-13-11-9 -7-2/h20-22,24,44H,6-19,2 3,25-43H2,1-5H3/b22-20-,2 4-21-/t44-/m1/s1; QLEJPADMSQQACL-WWUFLCHTSA-N |
CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O -])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC CCCCCC; C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)O CC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])( =O)OCC[N+](C)(C)C; CCCCCCCCC=CCCCCCCCCCC (=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(= O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=C\CCCCC CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C) (C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCC C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])( =O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC CCCC |
[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate; [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate |
| 38910 | U3E CHEMBL5284249 |
2 | C21 H18 N4 O2 | InChI=1S/C21H18N4O2/c26-2 0(15-6-7-15)25-19-11-16(8 -9-23-19)21(27)24-18-10-1 7(12-22-13-18)14-4-2-1-3- 5-14/h1-5,8-13,15H,6-7H2, (H,24,27)(H,23,25,26); PXMDNOCHJZJAFM-UHFFFAOYSA-N |
O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3) C4CC4; c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc( c3)NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc1c c(cnc1)c1ccccc1)C1CC1 |
2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide |
| 38911 | U3F | 2 | C29 H27 Cl F4 N2 O4 | InChI=1S/C29H27ClF4N2O4/c 30-25-20(31)12-22-19(23(2 5)24-18(27(35)38)10-11-21 (26(24)32)39-28(33)34)13- 29(40-22,15-4-2-1-3-5-15) 14-36-16-6-8-17(37)9-7-16 /h1-5,10-12,16-17,28,36-3 7H,6-9,13-14H2,(H2,35,38) /t16-,17-,29-/m1/s1; FXFZYILRQQAUGE-RIYSCVPDSA-N |
NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O [C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5cc ccc5; NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c( F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5cc ccc5; c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c 4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O; c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F )OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O |
4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide |
| 38912 | U3G ZINC000085582853 |
1 | C43 H76 N O8 P | InChI=1S/C43H76NO8P/c1-3- 5-7-9-11-13-15-17-19-20-2 2-23-25-27-29-31-33-35-42 (45)49-39-41(40-51-53(47, 48)50-38-37-44)52-43(46)3 6-34-32-30-28-26-24-21-18 -16-14-12-10-8-6-4-2/h11, 13,17-19,21-23,27,29,41H, 3-10,12,14-16,20,24-26,28 ,30-40,44H2,1-2H3,(H,47,4 8)/b13-11-,19-17-,21-18-, 23-22-,29-27-/t41-/m1/s1; VFUVYNGTMNUBMF-ZRVIQYDLSA-N |
CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC =CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN; [C @H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C= C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)C OP(O)(=O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O) O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/ CCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC=CCCCCC CCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(= O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C= C\CCCCC)COP(=O)(O)OCCN |
(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| 38913 | U3H ZINC000033821547 |
2 | C9 H17 N2 O14 P3 | InChI=1S/C9H17N2O14P3/c12 -6-3-5(23-8(6)11-2-1-7(13 )10-9(11)14)4-22-27(18,19 )25-28(20,21)24-26(15,16) 17/h1-2,5-6,8-9,12,14H,3- 4H2,(H,10,13)(H,18,19)(H, 20,21)(H2,15,16,17)/t5-,6 +,8+,9+/m0/s1; CVEDUOUYNXHQBA-HIORRCEOSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C=CC (=O)NC1O)C(O)C2; O[C@@H]1C[C@@H](CO[P@@] (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O[C@H]1 N2C=CC(=O)N[C@H]2O; C1C(OC(C1O)N2C=CC(=O )NC2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; O[C H]1C[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)( O)=O)O[CH]1N2C=CC(=O)N[CH]2O; C1[C@H](O[ C@H]([C@@H]1O)N2C=CC(=O)NC2O)CO[P@](=O)( O)O[P@](=O)(O)OP(=O)(O)O |
3'-DEOXY-URIDINE 5'-TRIPHOSPHATE |
| 38914 | U3I | 2 | C22 H29 N3 O4 | InChI=1S/C22H29N3O4/c1-3- 24-11-5-4-6-18(24)14(2)29 -16-7-8-17-15(12-16)13-25 (22(17)28)19-9-10-20(26)2 3-21(19)27/h7-8,12,14,18- 19H,3-6,9-11,13H2,1-2H3,( H,23,26,27)/t14-,18-,19+/ m1/s1; FVZCFUKXGUUDBQ-ZMYBRWDISA-N |
CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC( =O)NC4=O; CCN1CCCC[CH]1[CH](C)Oc2ccc3C(= O)N(Cc3c2)[CH]4CCC(=O)NC4=O; CCN1CCCC[C@ @H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4C CC(=O)NC4=O; CCN1CCCCC1C(C)Oc1cc2CN(C3CC C(=O)NC3=O)C(=O)c2cc1; CCN1CCCC[C@@H]1[C @@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O) NC4=O |
(3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione |
| 38915 | U3J | 1 | C10 H14 N4 O12 P2 | InChI=1S/C10H14N4O12P2/c1 5-5-3(1-24-28(22,23)26-27 (19,20)21)25-9(6(5)16)14- 2-11-4-7(14)12-10(18)13-8 (4)17/h2-3,5-6,9,15-16H,1 H2,(H,22,23)(H2,19,20,21) (H2,12,13,17,18)/t3-,5+,6 +,9-/m1/s1; YMOPVQQBWLGDOD-GFRUICAKSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O )O)O)NC(=O)NC2=O; O[C@@H]1[C@H](O)[C@@H] (O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3 C(=O)NC(=O)Nc23; c1nc2c(n1[C@H]3[C@H]([C @H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC (=O)NC2=O; N1C(=O)c2ncn(c2NC1=O)C3C(O)C( C(COP(O)(=O)OP(=O)(O)O)O3)O; O[CH]1[CH]( O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2 cnc3C(=O)NC(=O)Nc23 |
xanthosine diphosphate |
| 38916 | U3K ZINC000000278104 |
1 | C14 H17 N O | InChI=1S/C14H17NO/c1-12-8 -9-14(16-12)11-15(2)10-13 -6-4-3-5-7-13/h3-9H,10-11 H2,1-2H3; PLXKOSIEYNAHBU-UHFFFAOYSA-N |
CN(Cc1oc(C)cc1)Cc2ccccc2; Cc1ccc(o1)CN(C )Cc2ccccc2 |
~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine |
| 38917 | U3L CHEMBL5286729 |
1 | C8 H8 Br N3 O2 | InChI=1S/C8H8BrN3O2/c9-5- 3-4(13)7(14)6(12-5)8-10-1 -2-11-8/h3,14H,1-2H2,(H,1 0,11)(H,12,13); UCBYETGFPVQHHE-UHFFFAOYSA-N |
OC1=C(NC(Br)=CC1=O)C1=NCCN1; C1CN=C(N1)C 2=C(C(=O)C=C(N2)Br)O; OC1=C(NC(=CC1=O)Br )C2=NCCN2 |
(2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one |
| 38918 | U3M | 2 | C25 H16 N2 O2 | InChI=1S/C25H16N2O2/c28-2 5(29)22-13-20(17-7-8-23-1 9(11-17)4-2-9-26-23)12-21 (14-22)18-6-5-16-3-1-10-2 7-24(16)15-18/h1-15H,(H,2 8,29); OROXLWZECIFWHN-UHFFFAOYSA-N |
c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5 c(c4)cccn5; OC(=O)c1cc(cc(c1)c2ccc3cccnc 3c2)c4ccc5ncccc5c4 |
3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid |
| 38919 | U3N CHEMBL4212937 |
2 | C13 H12 F N3 O2 S Se | InChI=1S/C13H12FN3O2SSe/c 14-9-1-3-10(4-2-9)16-13(2 1)17-11-5-7-12(8-6-11)20( 15,18)19/h1-8H,(H2,15,18, 19)(H2,16,17,21); WEUISFFZQUMPMK-UHFFFAOYSA-N |
c1cc(ccc1NC(=[Se])Nc2ccc(cc2)S(=O)(=O)N) F; N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)c c2)cc1 |
1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea |
| 38920 | U3O | 2 | C16 H11 Cl2 F3 O3 S | InChI=1S/C16H11Cl2F3O3S/c 1-8(15(22)23)25-14-7-10(3 -4-11(14)17)24-13-5-2-9(6 -12(13)18)16(19,20)21/h2- 8H,1H3,(H,22,23)/t8-/m1/s 1; NFVBERYRRKUMCL-MRVPVSSYSA-N |
CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F) (F)F; C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F) ccc1Cl)C(O)=O; C[C@@H](Sc1cc(Oc2ccc(cc2C l)C(F)(F)F)ccc1Cl)C(O)=O; C[C@H](C(=O)O) Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F |
(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid |
| 38921 | U3P CHEMBL460741 DB02714 ZINC000004095646 |
10 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-3 -4-7(20-21(16,17)18)6(14) 8(19-4)11-2-1-5(13)10-9(1 1)15/h1-2,4,6-8,12,14H,3H 2,(H,10,13,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; FOGRQMPFHUHIGU-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)CO)OP(=O)(O)O)O; O=C1NC(=O)N(C=C1) C2OC(C(OP(=O)(O)O)C2O)CO; OC[C@H]1O[C@H] ([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)N C2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP( =O)(O)O)O; OC[CH]1O[CH]([CH](O)[CH]1O[P] (O)(O)=O)N2C=CC(=O)NC2=O |
3'-URIDINEMONOPHOSPHATE |
| 38922 | U3Q | 1 | C15 H16 O2 | InChI=1S/C15H16O2/c16-15( 17)11-4-2-7-13-9-5-8-12-6 -1-3-10-14(12)13/h1,3,5-6 ,8-10H,2,4,7,11H2,(H,16,1 7); MBQDHVLINYDJHO-UHFFFAOYSA-N |
OC(=O)CCCCc1cccc2ccccc12; c1ccc2c(c1)ccc c2CCCCC(=O)O |
1-Naphthalenepentanoic acid; 5-naphthalen-1-ylpentanoic acid |
| 38923 | U3R | 1 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-9(1 5)14-7-11(12(8-14)13(16)1 7)10-5-3-2-4-6-10/h2-6,11 -12H,7-8H2,1H3,(H,16,17)/ t11-,12+/m1/s1; UJHLINFGICYWPQ-NEPJUHHUSA-N |
OC(=O)C1CN(CC1c1ccccc1)C(=O)C; CC(=O)N1C C(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[C@@H]( [C@H](C1)c2ccccc2)C(O)=O; CC(=O)N1C[CH]( [CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C@@H] ([C@H](C1)C(=O)O)c2ccccc2 |
(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid |
| 38924 | U3S ZINC000058639054 |
1 | C14 H21 N3 O5 | InChI=1S/C14H21N3O5/c18-1 0-4-7-17(14(21)15-10)13-1 2(20)11(19)9(22-13)8-16-5 -2-1-3-6-16/h4,7,9,11-13, 19-20H,1-3,5-6,8H2,(H,15, 18,21)/t9-,11-,12+,13+/m0 /s1; PJCAMYRNNJAIMT-FTYKPCCVSA-N |
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2 )N3C=CC(=O)NC3=O; C1CCN(CC1)C[C@H]2[C@@H ]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O [CH]1[CH](O)[CH](O[CH]1CN2CCCCC2)N3C=CC( =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O) CN3CCCCC3; C1CCN(CC1)CC2C(C(C(O2)N3C=CC( =O)NC3=O)O)O |
1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 38925 | U3T ZINC000002507633 |
1 | C15 H18 O3 | InChI=1S/C15H18O3/c1-2-12 -18-14-10-7-6-9-13(14)8-4 -3-5-11-15(16)17/h1,6-7,9 -10H,3-5,8,11-12H2,(H,16, 17); CUNYTKVXYZYERK-UHFFFAOYSA-N |
OC(=O)CCCCCc1ccccc1OCC#C; C#CCOc1ccccc1C CCCCC(=O)O |
6-(2-prop-2-ynoxyphenyl)hexanoic acid; Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-; 6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid |
| 38926 | U3U CHEMBL5291486 |
1 | C7 H7 Br N2 O4 | InChI=1S/C7H7BrN2O4/c1-14 -10-7(13)5-6(12)3(11)2-4( 8)9-5/h2,12H,1H3,(H,9,11) (H,10,13); XEEQPDARENFLGY-UHFFFAOYSA-N |
CONC(=O)C1=C(O)C(=O)C=C(Br)N1; CONC(=O)C 1=C(C(=O)C=C(N1)Br)O; OC1=C(NC(Br)=CC1=O )C(=O)NOC |
6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide |
| 38927 | U3V CHEMBL4635926 |
3 | C24 H38 N6 O4 | InChI=1S/C24H38N6O4/c1-24 (2,3)19-14-18(29(5)28-19) 23(34)30-11-9-15(10-12-30 )13-17(21(32)25-4)27-22(3 3)16-7-6-8-20(31)26-16/h1 4-17H,6-13H2,1-5H3,(H,25, 32)(H,26,31)(H,27,33)/t16 -,17-/m0/s1; SLKUTPSFHQUWLD-IRXDYDNUSA-N |
c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C( NC)=O)NC(C3CCCC(N3)=O)=O; CC(C)(C)c1cc(n (n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3 CCCC(=O)N3; CC(C)(C)c1cc(n(n1)C)C(=O)N2C CC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC (=O)N3; CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2c c(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3; CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C (C)(C)C)NC(=O)[CH]3CCCC(=O)N3 |
(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide |
| 38928 | U3W CHEMBL284861 ZINC000000027361 |
1 | C10 H10 N2 O2 S | InChI=1S/C10H10N2O2S/c1-1 1-9(13)12(10(14)15-11)7-8 -5-3-2-4-6-8/h2-6H,7H2,1H 3; JDSJDASOXWCHPN-UHFFFAOYSA-N |
CN1SC(=O)N(Cc2ccccc2)C1=O; CN1C(=O)N(C(= O)S1)Cc2ccccc2 |
2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione |
| 38929 | U3X ZINC000098209484 |
0 | C16 H24 N2 O2 | InChI=1S/C16H24N2O2/c17-1 5(16(19)20)10-12-6-8-14(9 -7-12)18-11-13-4-2-1-3-5- 13/h6-9,13,15,18H,1-5,10- 11,17H2,(H,19,20)/t15-/m0 /s1; NUIBFAHQOJEDAX-HNNXBMFYSA-N |
N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O; O=C( O)C(N)Cc2ccc(NCC1CCCCC1)cc2; c1cc(ccc1C[ C@@H](C(=O)O)N)NCC2CCCCC2; N[C@@H](Cc1cc c(NCC2CCCCC2)cc1)C(O)=O; c1cc(ccc1CC(C(= O)O)N)NCC2CCCCC2 |
4-[(cyclohexylmethyl)amino]-L-phenylalanine |
| 38930 | U3Y CHEMBL4645967 |
3 | C23 H24 N10 O5 S | InChI=1S/C23H24N10O5S/c1- 24-19(35)15-10-39-21(26-1 5)16-7-13(25-20(36)14-8-1 7(34)32(2)23(38)27-14)9-3 3(16)22(37)12-5-3-11(4-6- 12)18-28-30-31-29-18/h3-6 ,10,13-14,16H,7-9H2,1-2H3 ,(H,24,35)(H,25,36)(H,27, 38)(H,28,29,30,31)/t13-,1 4-,16+/m0/s1; SYFLGRBSBZONAM-OFQRWUPVSA-N |
CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(= O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O; CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3 ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N( C(=O)N5)C; CNC(=O)c1csc(n1)C2CC(CN2C(=O) c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(= O)N5)C; CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN 2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5 CC(=O)N(C)C(=O)N5 |
(4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
| 38931 | U3Z CHEMBL4865855 |
1 | C31 H30 Cl N O4 | InChI=1S/C31H30ClNO4/c1-4 -21-5-7-22(8-6-21)18-33-2 8(35)26-17-24(29(2,3)36)1 1-14-27(26)31(33,23-9-12- 25(32)13-10-23)37-20-30(1 9-34)15-16-30/h1,5-14,17, 34,36H,15-16,18-20H2,2-3H 3/t31-/m1/s1; LTEBUYNLVXWZOS-WJOKGBTCSA-N |
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C )[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(O) c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2( OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(c1ccc2c( c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO )Cc5ccc(cc5)C#C)O; CC(C)(c1ccc2c(c1)C(=O )N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc 5)C#C)O |
(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one |
| 38932 | U40 | 1 | C29 H30 N4 O3 | InChI=1S/C29H30N4O3/c34-2 6(33-16-14-29(15-17-33)27 (35)31-28(36)32-29)23-18- 25(30-24-9-5-4-8-22(23)24 )21-12-10-20(11-13-21)19- 6-2-1-3-7-19/h4-5,8-13,18 -19H,1-3,6-7,14-17H2,(H2, 31,32,35,36); QBVAAXZTDPXUFJ-UHFFFAOYSA-N |
c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C( =O)N5CCC6(CC5)C(=O)NC(=O)N6; O=C1NC(=O)C 2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5 )C6CCCCC6)N1 |
8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| 38933 | U41 | 2 | C21 H20 Cl F N2 O2 | InChI=1S/C21H20ClFN2O2/c1 -13(18(26)24-17-7-5-16(23 )6-8-17)20-10-21(11-20,12 -20)25-19(27)14-3-2-4-15( 22)9-14/h2-9,13H,10-12H2, 1H3,(H,24,26)(H,25,27)/t1 3-,20-,21+/m1/s1; ORFXTXYARYWSKK-PZVFOTJXSA-N |
C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC (=O)c4cccc(c4)Cl; CC(C(=O)Nc1ccc(cc1)F)C 23CC(C2)(C3)NC(=O)c4cccc(c4)Cl; C[C@H](C (=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cc cc(Cl)c4; C[CH](C(=O)Nc1ccc(F)cc1)C23CC( C2)(C3)NC(=O)c4cccc(Cl)c4; C(=O)(c1cccc( c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C 4 |
3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide |
| 38934 | U42 | 11 | C61 H96 O7 | InChI=1S/C61H96O7/c1-12-1 3-14-15-16-17-18-19-20-21 -22-23-41-55(62)66-46-54- 56(63)57(64)58(65)59(67-5 4)68-61(10,11)45-29-39-50 (5)37-27-36-49(4)35-26-33 -47(2)31-24-25-32-48(3)34 -28-38-51(6)42-43-53-52(7 )40-30-44-60(53,8)9/h24-2 8,31-38,42-43,54,56-59,63 -65H,12-23,29-30,39-41,44 -46H2,1-11H3/b25-24+,33-2 6+,34-28+,36-27+,43-42+,4 7-31+,48-32+,49-35+,50-37 +,51-38+/t54-,56-,57+,58- ,59-/m1/s1; UNHCNUWVUVAPFE-UMEHYRLESA-N |
CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H] ([C@H]([C@H](O1)OC(C)(C)CCC/C(=C/C=C/C(= C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C 2=C(CCCC2(C)C)C)/C)/C)/C)O)O)O; CCCCCCCC CCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)= CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C C2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O; C CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C )CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C= C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@ H](O)[C@@H](O)[C@@H]1O; CCCCCCCCCCCCCCC( =O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=C C=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C )C)C)C)C)C)O)O)O |
[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate |
| 38935 | U43 ZINC000000112270 |
1 | C8 H9 F3 N2 | InChI=1S/C8H9F3N2/c1-13-7 -3-2-5(4-6(7)12)8(9,10)11 /h2-4,13H,12H2,1H3; KWYSQBACVABOFL-UHFFFAOYSA-N |
CNc1ccc(cc1N)C(F)(F)F; Nc1cc(ccc1NC)C(F) (F)F |
N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine |
| 38936 | U44 | 2 | C11 H22 N2 O3 S | InChI=1S/C11H22N2O3S/c1-1 1(2,3)9(15)10(16)13-5-4-8 (14)12-6-7-17/h9,15,17H,4 -7H2,1-3H3,(H,12,14)(H,13 ,16)/t9-/m0/s1; YIIGMETYCAAZBV-VIFPVBQESA-N |
CC(C)(C)C(C(=O)NCCC(=O)NCCS)O; CC(C)(C)[ CH](O)C(=O)NCCC(=O)NCCS; CC(C)(C)[C@H](C (=O)NCCC(=O)NCCS)O; CC(C)(C)[C@@H](O)C(= O)NCCC(=O)NCCS; C(S)CNC(CCNC(=O)C(C(C)(C )C)O)=O |
(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide |
| 38937 | U45 ZINC000032909538 |
1 | C24 H20 N4 O3 | InChI=1S/C24H20N4O3/c25-2 3(30)22-18-9-1-2-10-19(18 )24(31)28(26-22)14-15(29) 13-27-20-11-5-3-7-16(20)1 7-8-4-6-12-21(17)27/h1-12 ,15,29H,13-14H2,(H2,25,30 )/t15-/m1/s1; GAPCICIYPZRQFH-OAHLLOKOSA-N |
NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc2 4)C(=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2C [C@H](CN4C(=O)c5ccccc5C(=N4)C(=O)N)O; NC (=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C (=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2CC(C N4C(=O)c5ccccc5C(=N4)C(=O)N)O |
3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide |
| 38938 | U46 ZINC000043772225 |
1 | C21 H34 O4 | InChI=1S/C21H34O4/c1-2-3- 6-9-17(22)12-13-19-18(16- 14-20(19)25-15-16)10-7-4- 5-8-11-21(23)24/h4,7,12-1 3,16-20,22H,2-3,5-6,8-11, 14-15H2,1H3,(H,23,24)/b7- 4-,13-12+/t16-,17-,18+,19 -,20-/m1/s1; LQANGKSBLPMBTJ-ZESXDWFFSA-N |
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O; CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1 CC=CCCCC(O)=O; CCCCC[C@H](\C=C\[C@H]1[C@ H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O; CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](C O2)[C@@H]1C\C=C/CCCC(O)=O; O=C(O)CCC\C=C /CC2C(/C=C/C(O)CCCCC)C1OCC2C1 |
(5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID; 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2 |
| 38939 | U48 | 0 | C10 H17 N3 O7 P | InChI=1S/C10H16N3O7P/c1-5 -3-13(10(15)12-9(5)11)8-2 -6(14)7(20-8)4-19-21(16,1 7)18/h3,6-8,14H,2,4H2,1H3 ,(H2,11,12,15)(H2,16,17,1 8)/p+1/t6-,7+,8+/m0/s1; RGDVNLHBCKWZDA-XLPZGREQSA-O |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O 2)C(=O)[NH+]=C1N; CC1=CN([C@H]2C[C@H](O) [C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N; CC1=CN(C(=O)[NH+]=C1N)C2CC(C(O2)COP(=O)( O)O)O; CC1=CN(C(=O)[NH+]=C1N)[C@H]2C[C@@ H]([C@H](O2)COP(=O)(O)O)O |
5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE; [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 38940 | U49 CHEMBL496879 DB08674 ZINC000003870365 |
1 | C26 H21 N5 O2 | InChI=1S/C26H21N5O2/c27-1 2-19-5-4-17-10-25(19)33-2 1-7-6-18-2-1-3-24(22(18)1 1-21)31-9-8-23(26(31)32)2 9-14-20-13-28-16-30(20)15 -17/h1-7,10-11,13,16,23,2 9H,8-9,14-15H2/t23-/m1/s1; USPFJPDEADLGIG-HSZRJFAPSA-N |
c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6 ccc(c(c6)O3)C#N; O=C1[CH]2CCN1c3cccc4ccc (Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34; O=C1[C@ H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5 C#N)cc34; O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2 cncc2CNC3CC4)ccc5ccc6 |
(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE; COMPOUND 49 |
| 38941 | U4B | 1 | C7 H4 F N O4 | InChI=1S/C7H4FNO4/c8-4-3( 6(10)11)1-2-9-5(4)7(12)13 /h1-2H,(H,10,11)(H,12,13); IEQUQLPYQQVCNF-UHFFFAOYSA-N |
c1cnc(c(c1C(=O)O)F)C(=O)O; OC(=O)c1ccnc( C(O)=O)c1F |
3-fluoranylpyridine-2,4-dicarboxylic acid |
| 38942 | U4C | 2 | C12 H14 N2 O | InChI=1S/C12H14N2O/c15-11 -12(6-3-7-13-12)8-9-4-1-2 -5-10(9)14-11/h1-2,4-5,13 H,3,6-8H2,(H,14,15)/t12-/ m0/s1; ABOZUPQQWCLVDB-LBPRGKRZSA-N |
O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C C21CCCN2; O=C1Nc2ccccc2C[C@@]13CCCN3; c1 ccc2c(c1)CC3(CCCN3)C(=O)N2; c1ccc2c(c1)C [C@@]3(CCCN3)C(=O)N2 |
(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one |
| 38943 | U4D ZINC000008698270 |
1 | C6 H4 F3 N O | InChI=1S/C6H4F3NO/c7-6(8, 9)4-1-2-5(11)10-3-4/h1-3H ,(H,10,11); BYRJSCNPUHYZQE-UHFFFAOYSA-N |
c1cc(ncc1C(F)(F)F)O; Oc1ccc(cn1)C(F)(F)F ; FC(F)(F)c1cnc(O)cc1 |
5-(trifluoromethyl)pyridin-2-one |
| 38944 | U4F ZINC000020623001 |
2 | C23 H20 N2 O3 | InChI=1S/C23H20N2O3/c26-2 2-16-5-2-1-4-15(16)18-14- 20(24-19-7-3-6-17(22)21(1 8)19)25-10-8-23(9-11-25)2 7-12-13-28-23/h1-7,14H,8- 13H2; WRRCVQZTYRSVQE-UHFFFAOYSA-N |
c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6 (CC5)OCCO6; O=C1c2ccccc2c3cc(nc4cccc1c34 )N5CCC6(CC5)OCCO6 |
15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one |
| 38945 | U4G CHEMBL440685 ZINC000001652272 |
8 | C9 H21 N3 | InChI=1S/C9H21N3/c1-2-3-4 -5-6-7-8-12-9(10)11/h2-8H 2,1H3,(H4,10,11,12); XPYXSZDENRDLKD-UHFFFAOYSA-N |
[H]/N=C(\N)/NCCCCCCCC; C(C)CCCCCCNC(\N)= N; CCCCCCCCNC(N)=N; CCCCCCCCNC(=N)N |
N-octylguanidine |
| 38946 | U4I | 4 | C19 H21 F2 N3 O4 S | InChI=1S/C19H21F2N3O4S/c1 -12-7-14(19(20)21)9-17(8- 12)29(27,28)24(3)11-18(26 )23-16-6-4-5-15(10-16)22- 13(2)25/h4-10,19H,11H2,1- 3H3,(H,22,25)(H,23,26); MYNNHYIXRANCAX-UHFFFAOYSA-N |
CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c 2cc(C)cc(c2)C(F)F; O=S(=O)(N(C)CC(=O)Nc1 cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F; Cc1c c(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC (=O)C)C(F)F |
N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide |
| 38947 | U4J CHEMBL4073646 ZINC000001132980 |
4 | C14 H12 O3 | InChI=1S/C14H12O3/c1-17-1 3-7-5-10(6-8-13)11-3-2-4- 12(9-11)14(15)16/h2-9H,1H 3,(H,15,16); VWDMBLJBLIUXFS-UHFFFAOYSA-N |
COc1ccc(cc1)c2cccc(c2)C(=O)O; COc1ccc(cc 1)c2cccc(c2)C(O)=O |
3-(4-methoxyphenyl)benzoic acid |
| 38948 | U4K CHEMBL1727684 ZINC000000851327 |
1 | C11 H9 N O2 S | InChI=1S/C11H9NO2S/c13-10 (14)7-15-11-9-4-2-1-3-8(9 )5-6-12-11/h1-6H,7H2,(H,1 3,14); PISYQRRSPUEVQL-UHFFFAOYSA-N |
OC(=O)CSc1nccc2ccccc12; c1ccc2c(c1)ccnc2 SCC(=O)O |
2-isoquinolin-1-ylsulfanylethanoic acid; (Isoquinolin-1-ylsulfanyl)-acetic acid; 2-(Isoquinolin-1-ylthio)acetic acid |
| 38949 | U4L | 1 | C26 H30 N8 O | InChI=1S/C26H30N8O/c1-3-2 1(35)34-15-26(16-34)8-11- 33(14-26)24-18(12-27)23(2 9-25(30-24)32-9-4-5-10-32 )22-17(2)6-7-20-19(22)13- 28-31-20/h6-7,13H,3-5,8-1 1,14-16H2,1-2H3,(H,28,31); FTVJMOHSJKCESM-UHFFFAOYSA-N |
CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCC C4)c5c(ccc6c5cn[nH]6)C)C#N; CCC(=O)N1CC2 (CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc4 5)N6CCCC6)C1; CCC(=O)N1CC2(CCN(C2)c2nc(n c(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1 |
(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile |
| 38950 | U4M | 0 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 10(4-20-22(17,18)19)7(15) 6(11)8(21-10)13-3-2-5(14) 12-9(13)16/h2-3,6-8,15H,4 H2,1H3,(H,12,14,16)(H2,17 ,18,19)/t6-,7+,8-,10-/m1/ s1; ZQJMYOGITIALJZ-IBCQBUCCSA-N |
C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)N C2=O)F)O)COP(=O)(O)O; C1(OC(C(C1F)O)(COP (O)(=O)O)C)N2C(NC(C=C2)=O)=O; C[C]1(CO[P ](O)(O)=O)O[CH]([CH](F)[CH]1O)N2C=CC(=O) NC2=O; C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H] (F)[C@@H]1O)N2C=CC(=O)NC2=O; CC1(C(C(C(O 1)N2C=CC(=O)NC2=O)F)O)COP(=O)(O)O |
1-{2,5-dideoxy-2-fluoro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione; 2'-F,4'-alpha-methyl uridine 5--(dihydrogen phosphate) |
| 38951 | U4N | 2 | C26 H25 F3 N6 O3 S | InChI=1S/C26H25F3N6O3S/c2 7-26(28,29)16-39(36,37)35 -22-9-10-23(19-7-2-1-6-18 (19)22)38-24-20(8-4-13-31 -24)21-11-14-32-25(34-21) 33-17-5-3-12-30-15-17/h1- 2,4,6-11,13-14,17,30,35H, 3,5,12,15-16H2,(H,32,33,3 4)/t17-/m0/s1; LVBYPSVRFGNRPW-KRWDZBQOSA-N |
c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[ C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F; FC(F)(F )C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@ H]4CCCNC4)n3)c5ccccc15; c1ccc2c(c1)c(ccc 2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(= O)CC(F)(F)F; FC(F)(F)C[S](=O)(=O)Nc1ccc( Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc1 5 |
2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide |
| 38952 | U4O | 4 | C29 H26 N4 O3 | InChI=1S/C29H26N4O3/c34-2 8(25-12-3-4-13-30-25)32-1 4-16-33(17-15-32)29(35)26 -22-9-1-2-11-24(22)31-27- 20(7-5-10-23(26)27)19-21- 8-6-18-36-21/h1-4,6,8-9,1 1-13,18-19H,5,7,10,14-17H 2/b20-19+; PINFHQOHENYZDE-FMQUCBEESA-N |
c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(= O)N5CCN(CC5)C(=O)c6ccccn6; c1ccc2c(c1)c( c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC 5)C(=O)c6ccccn6; O=C(N1CCN(CC1)C(=O)c2c3 CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6; O= C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3 nc5ccccc25)c6ccccn6 |
[4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone |
| 38953 | U4P CHEMBL3250647 ZINC000006490943 |
4 | C9 H12 N2 O5 | InChI=1S/C9H12N2O5/c1-4-6 (13)7(14)8(16-4)11-3-2-5( 12)10-9(11)15/h2-4,6-8,13 -14H,1H3,(H,10,12,15)/t4- ,6-,7-,8-/m1/s1; WUBAOANSQGKRHF-XVFCMESISA-N |
CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; C[C@H]1 O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O; C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2 =O; O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O; C[C @@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2 =O)O)O |
5'-deoxyuridine |
| 38954 | U4Q ZINC000238638298 |
2 | C7 H4 F N O4 | InChI=1S/C7H4FNO4/c8-4-2- 9-5(7(12)13)1-3(4)6(10)11 /h1-2H,(H,10,11)(H,12,13); YMTWJDCPCBQOIJ-UHFFFAOYSA-N |
c1c(c(cnc1C(=O)O)F)C(=O)O; OC(=O)c1cc(C( O)=O)c(F)cn1 |
5-fluoranylpyridine-2,4-dicarboxylic acid |
| 38955 | U4R | 2 | C4 H9 O4 P | InChI=1S/C4H9O4P/c1-2-3-4 -8-9(5,6)7/h2-3H,4H2,1H3, (H2,5,6,7)/b3-2+; KCUTZTDKOSEILP-NSCUHMNNSA-N |
CC=CCOP(=O)(O)O; O=P(O)(O)OC\C=C\C; C/C= C/CO[P](O)(O)=O; C/C=C/COP(=O)(O)O; CC=C CO[P](O)(O)=O |
(2E)-but-2-en-1-yl dihydrogen phosphate |
| 38956 | U4S ZINC000058649356 |
1 | C13 H19 N3 O5 | InChI=1S/C13H19N3O5/c17-9 -3-6-16(13(20)14-9)12-11( 19)10(18)8(21-12)7-15-4-1 -2-5-15/h3,6,8,10-12,18-1 9H,1-2,4-5,7H2,(H,14,17,2 0)/t8-,10-,11+,12+/m0/s1; RPODXOXNOBCNGM-OHBODLIOSA-N |
O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC( =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O) CN3CCCC3; C1CCN(C1)CC2C(C(C(O2)N3C=CC(=O )NC3=O)O)O; C1CCN(C1)C[C@H]2[C@@H]([C@H] ([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1 [C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(= O)NC3=O |
1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 38957 | U4T CHEMBL1421818 ZINC000000069806 |
2 | C13 H10 O2 S | InChI=1S/C13H10O2S/c14-13 (15)11-7-9-6-5-8-3-1-2-4- 10(8)12(9)16-11/h1-4,7H,5 -6H2,(H,14,15); IGBRCZHGFVMFCR-UHFFFAOYSA-N |
c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O; OC(=O)c1 sc2c(CCc3ccccc23)c1 |
4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid; 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid; 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid |
| 38958 | U4U | 3 | C23 H22 Cl F N2 O3 | InChI=1S/C23H22ClFN2O3/c1 -3-14-10-15-11-26-8-9-27( 19(29)4-2)12-16(26)13-30- 23(15)22(25)20(14)21-17(2 4)6-5-7-18(21)28/h1,5-7,1 0,16,28H,4,8-9,11-13H2,2H 3/t16-/m1/s1; OMTNYVPXTAMVCY-MRXNPFEDSA-N |
CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4 c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C) c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl; Oc1ccc c(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O )CC; CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c 4c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C )c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl |
1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one |
| 38959 | U4V CHEMBL4636750 |
1 | C19 H23 N7 O6 S | InChI=1S/C19H23N7O6S/c1-1 1-8-25(19(29)22-18(11)28) 17-6-15(16(10-27)32-17)26 -9-13(23-24-26)7-21-12-2- 4-14(5-3-12)33(20,30)31/h 2-5,8-9,15-17,21,27H,6-7, 10H2,1H3,(H2,20,30,31)(H, 22,28,29)/t15-,16+,17+/m0 /s1; JHJCKCYGIJXIQG-GVDBMIGSSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3) CNc4ccc(cc4)S(=O)(=O)N; CC1=CN([CH]2C[CH ]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O) =O)nn3)C(=O)NC1=O; CC1=CN([C@H]2C[C@@H]( [C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O) =O)nn3)C(=O)NC1=O; c1(S(=O)(=O)N)ccc(cc1 )NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c 4; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H] (O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N |
3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine |
| 38960 | U4W CHEMBL3805123 |
1 | C32 H36 F2 N6 O2 | InChI=1S/C32H36F2N6O2/c1- 39-10-12-40(13-11-39)25-5 -8-27(30(19-25)35-24-3-6- 26(41)7-4-24)32(42)36-31- 28-17-20(2-9-29(28)37-38- 31)14-21-15-22(33)18-23(3 4)16-21/h2,5,8-9,15-19,24 ,26,35,41H,3-4,6-7,10-14H 2,1H3,(H2,36,37,38,42)/t2 4-,26-; COPINYWCESNOFK-YOCNBXQISA-N |
CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5c c(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2 ; CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(= O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN 1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc( F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2 |
N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE |
| 38961 | U4X CHEMBL3354023 ZINC000299825006 |
1 | C26 H33 N O5 | InChI=1S/C26H33NO5/c28-16 -23-25(30)26(31)24(29)15- 27(23)12-6-1-7-13-32-17-1 9-14-18-8-2-3-9-20(18)22- 11-5-4-10-21(19)22/h2-5,8 -11,14,23-26,28-31H,1,6-7 ,12-13,15-17H2/t23-,24+,2 5-,26-/m1/s1; ULWVXKHMHFFLQL-XDZVQPMWSA-N |
c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H] ([C@H]([C@@H]([C@H]4CO)O)O)O; c1ccc2c(c1 )cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O ; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1 CCCCCOCc2cc3ccccc3c4ccccc24; OC[CH]1[CH] (O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4 ccccc24 |
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol |
| 38962 | U4Y | 3 | C23 H28 N6 O7 S | InChI=1S/C23H28N6O7S/c24- 20-17-21(26-10-25-20)29(1 1-27-17)22-19(33)18(32)15 (36-22)9-37-8-7-14(23(34) 35)28-16(31)6-3-12-1-4-13 (30)5-2-12/h1-6,10-15,18- 19,22,30,32-33H,7-9H2,(H, 28,31)(H,34,35)(H2,24,25, 26)/b6-3+/t12-,13?,14-,15 +,18+,19+,22+/m0/s1; MCKGCHUZDZFSOU-PDOWKVAKSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CSCC[C@@H](C(=O)O)NC(=O)/C=C/C4C= CC(C=C4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[ CH](CSCC[CH](NC(=O)C=C[CH]4C=C[CH](O)C=C 4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H ]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H] 3O; c1(N)ncnc2c1ncn2C4OC(CSCCC(NC(=O)[C@ H]=[C@H]C3C=CC(C=C3)O)C(O)=O)C(C4O)O; c1 nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O) NC(=O)C=CC4C=CC(C=C4)O)O)O)N |
(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid |
| 38963 | U4Z ZINC000008219952 |
35 | C40 H56 | InChI=1S/C40H56/c1-32(2)1 8-13-21-35(5)24-15-26-36( 6)25-14-22-33(3)19-11-12- 20-34(4)23-16-27-37(7)29- 30-39-38(8)28-17-31-40(39 ,9)10/h11-12,14-16,18-20, 22-27,29-30H,13,17,21,28, 31H2,1-10H3/b12-11+,22-14 +,23-16+,26-15+,30-29+,33 -19+,34-20+,35-24+,36-25+ ,37-27+; HRQKOYFGHJYEFS-BXOLYSJBSA-N |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C )C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C; CC1=C( C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\ C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C) /C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=C C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; CC(C )=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C =C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
gamma-Carotene; 2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene |
| 38964 | U50 | 1 | C23 H29 Cl2 N7 O2 | InChI=1S/C23H29Cl2N7O2/c1 -6-18(33)32-10-12(11-32)2 7-22(34)19-20(25)28-17(31 (19)5)9-26-21-13-7-14(23( 2,3)4)15(24)8-16(13)29-30 -21/h7-8,12H,6,9-11H2,1-5 H3,(H,27,34)(H2,26,29,30); KYVZFSAQOGDINA-UHFFFAOYSA-N |
CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4 cc(Cl)c(cc34)C(C)(C)C)nc2Cl; CCC(=O)N1CC (C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(c c32)C(C)(C)C)n1C; CCC(=O)N1CC(C1)NC(=O)c 2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C )C)Cl |
2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide |
| 38965 | U51 DB08675 ZINC000049872120 |
6 | C20 H32 N2 O2 | InChI=1S/C20H32N2O2/c1-2- 3-4-5-6-9-12-16-17(19-15- 18(16)21-22-19)13-10-7-8- 11-14-20(23)24/h7,9-10,12 ,16-19H,2-6,8,11,13-15H2, 1H3,(H,23,24)/b10-7-,12-9 +/t16-,17-,18-,19+/m1/s1; SRIZDZJPKIYUPZ-IDUFWMFESA-N |
O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC ; CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC= CCCCC(O)=O; CCCCCC/C=C/[C@H]1[C@H]2C[C@@ H]([C@@H]1CC=CCCCC(=O)O)N=N2; CCCCCCC=CC 1C2CC(C1CC=CCCCC(=O)O)N=N2; CCCCCC\C=C\[ C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC (O)=O |
(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid; 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605 |
| 38966 | U52 CHEMBL4640049 |
19 | C24 H29 Cl N6 O3 | InChI=1S/C24H29ClN6O3/c1- 14-7-15(2)12-31(11-14)24- 27-10-18(25)22(29-24)28-1 7-5-6-19-16(8-17)9-20(23( 33)30(19)4)34-13-21(32)26 -3/h5-6,8-10,14-15H,7,11- 13H2,1-4H3,(H,26,32)(H,27 ,28,29)/t14-,15+; GXTJETQFYHZHNB-GASCZTMLSA-N |
CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C (=O)N4C)OCC(=O)NC)Cl)C; CNC(=O)COC1=Cc2c c(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2 N(C)C1=O; C[C@@H]1C[C@@H](CN(C1)c2ncc(c( n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl )C; CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C @@H](C)C[C@@H](C)C4)ccc2N(C)C1=O |
2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide |
| 38967 | U53 CHEMBL2036502 ZINC000084738748 |
3 | C16 H16 N2 O3 S | InChI=1S/C16H16N2O3S/c1-3 -21-16(19)13-10-18-14-6-5 -11(20-2)9-12(14)15(13)22 -8-4-7-17/h5-6,9-10H,3-4, 8H2,1-2H3; TZDUQSHGGUOAJU-UHFFFAOYSA-N |
CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N; CCOC(= O)c1cnc2ccc(cc2c1SCCC#N)OC |
ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate |
| 38968 | U54 | 1 | C21 H41 N5 O4 | InChI=1S/C21H41N5O4/c22-1 0-6-5-9-16-14-26(25-24-16 )12-8-4-2-1-3-7-11-23-18- 13-19(28)21(30)20(29)17(1 8)15-27/h14,17-21,23,27-3 0H,1-13,15,22H2/t17-,18+, 19-,20+,21+/m0/s1; IZNFXKUUDPEZNL-QGLKVJOYSA-N |
c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C @@H]([C@H]2CO)O)O)O)CCCCN; c1c(nnn1CCCCC CCCNC2CC(C(C(C2CO)O)O)O)CCCCN; NCCCCc1cn (CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH ]2CO)nn1; NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@ H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 |
(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
| 38969 | U55 CHEMBL265964 DB03307 ZINC000000394592 |
1 | C10 H11 N5 O2 S | InChI=1S/C10H11N5O2S/c11- 9-5-10(14-6-13-9)15-7-1-3 -8(4-2-7)18(12,16)17/h1-6 H,(H2,12,16,17)(H3,11,13, 14,15); FVFVVRPJERUECT-UHFFFAOYSA-N |
Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1; O=S( =O)(N)c2ccc(Nc1ncnc(N)c1)cc2; c1cc(ccc1N c2cc(ncn2)N)S(=O)(=O)N |
4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE |
| 38970 | U56 | 3 | C9 H13 N3 O6 | InChI=1S/C9H13N3O6/c13-3- 4-6(14)7(15)8(18-4)12-2-1 -5(11-17)10-9(12)16/h1-2, 4,6-8,13-15,17H,3H2,(H,10 ,11,16)/t4-,6-,7-,8-/m1/s 1; XCUAIINAJCDIPM-XVFCMESISA-N |
C1=CN(C(=O)N=C1NO)C2C(C(C(O2)CO)O)O; OC[ CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC (=NC2=O)NO; ONC1=NC(=O)N(C=C1)C1OC(CO)C( O)C1O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C @@H]([C@H](O2)CO)O)O |
N-hydroxycytidine |
| 38971 | U57 CHEMBL4594258 |
8 | C14 H20 F N5 O | InChI=1S/C14H20FN5O/c1-3- 4-5-14(2,8-21)20-12-11-10 (18-13(16)19-12)6-9(15)7- 17-11/h6-7,21H,3-5,8H2,1- 2H3,(H3,16,18,19,20)/t14- /m1/s1; HTCJUBZBSJQWBW-CQSZACIVSA-N |
CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; C(C C)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N; CCCC [C](C)(CO)Nc1nc(N)nc2cc(F)cnc12; CCCC[C@ ](C)(CO)Nc1nc(N)nc2cc(F)cnc12 |
(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol |
| 38972 | U58 ZINC000000129576 |
1 | C11 H10 N2 O2 S | InChI=1S/C11H10N2O2S/c14- 10(15)5-6-16-11-8-3-1-2-4 -9(8)12-7-13-11/h1-4,7H,5 -6H2,(H,14,15); WQTFNWOAHQIRIR-UHFFFAOYSA-N |
OC(=O)CCSc1ncnc2ccccc12; c1ccc2c(c1)c(nc n2)SCCC(=O)O |
3-(quinazolin-4-ylsulfanyl)propanoic acid; 3-quinazolin-4-ylsulfanylpropanoic acid; 3-(Quinazolin-4-ylthio)propanoic acid; 3-quinazolin-4-ylthiopropanoic acid; 3-(4-quinazolinylsulfanyl)propanoic acid |
| 38973 | U59 | 1 | C25 H25 F N4 O4 S | InChI=1S/C25H25FN4O4S/c1- 29-13-22(21-12-18(35(2,32 )33)6-8-24(21)34-15-16-3- 4-16)20-11-17(5-7-19(20)2 5(29)31)23-14-30(10-9-26) 28-27-23/h5-8,11-14,16H,3 -4,9-10,15H2,1-2H3; HMQNRXOXMRPDAO-UHFFFAOYSA-N |
FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3 OCC3CC3)S(C)(=O)=O)c2c1; CN1C=C(c2cc(ccc 2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn (CCF)nn5; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3) CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C |
(4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one |
| 38974 | U5A | 6 | C10 H17 N7 O2 | InChI=1S/C10H17N7O2/c11-7 -15-6-5(4-19-9(13)18)14-8 (12)17-3-1-2-10(6,17)16-7 /h5-6H,1-4H2,(H2,12,14)(H 2,13,18)(H3,11,15,16)/t5- ,6-,10+/m0/s1; WSPXQONARWJOKG-JFWOZONXSA-N |
C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3; NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3 ; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3 [C@]2(N1)CCC3)COC(=O)N; NC(=O)OC[C@@H]1N C(=N)N2CCC[C@@]23NC(=N)N[C@@H]13; NC(=O) OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13 |
[(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| 38975 | U5B ZINC000003315933 |
1 | C14 H12 O2 S | InChI=1S/C14H12O2S/c15-13 (16)8-17-12-7-6-10-5-4-9- 2-1-3-11(12)14(9)10/h1-3, 6-7H,4-5,8H2,(H,15,16); ILIYQPKGPUGGBV-UHFFFAOYSA-N |
c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2; OC(=O)CS c1ccc2CCc3cccc1c23 |
2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid; (Acenaphthen-5-ylsulfanyl)-acetic acid |
| 38976 | U5C | 6 | C5 H8 O6 | InChI=1S/C5H8O6/c6-3(7)1- 2-5(10,11)4(8)9/h10-11H,1 -2H2,(H,6,7)(H,8,9); FFGNAYMZNXXDAW-UHFFFAOYSA-N |
OC(=O)CCC(O)(O)C(O)=O; C(CC(C(=O)O)(O)O) C(=O)O |
2,2-bis(oxidanyl)pentanedioic acid; 2,2-dihydroxyglutarate; 2,2-dihydroxypentanedioic acid |
| 38977 | U5D | 1 | C23 H20 N2 O4 | InChI=1S/C23H20N2O4/c1-13 -16(22(28)21-18(26)9-6-10 -19(21)27)11-12-17-20(13) 23(29)25(14(2)24-17)15-7- 4-3-5-8-15/h3-5,7-8,11-12 ,26H,6,9-10H2,1-2H3; LROAFDKZXGZQJQ-UHFFFAOYSA-N |
Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O) C4=C(CCCC4=O)O; CC1=Nc2ccc(c(C)c2C(=O)N1 c3ccccc3)C(=O)C4=C(O)CCCC4=O |
2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
| 38978 | U5E CHEMBL1560359 ZINC000001405579 |
1 | C14 H13 N O S | InChI=1S/C14H13NOS/c1-15- 14(16)12-8-10-7-6-9-4-2-3 -5-11(9)13(10)17-12/h2-5, 8H,6-7H2,1H3,(H,15,16); ADOUOUVBTDMDIV-UHFFFAOYSA-N |
CNC(=O)c1cc2c(s1)-c3ccccc3CC2; CNC(=O)c1 sc2c(CCc3ccccc23)c1 |
N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide; ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide; N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide; N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide |
| 38979 | U5F | 3 | C9 H17 N2 O21 P5 | InChI=1S/C9H17N2O21P5/c12 -5-1-2-11(9(15)10-5)8-7(1 4)6(13)4(28-8)3-27-34(19, 20)30-36(23,24)32-37(25,2 6)31-35(21,22)29-33(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,19,20)(H,21,22)(H,23, 24)(H,25,26)(H,10,12,15)( H2,16,17,18)/t4-,6-,7-,8- /m1/s1; SPOOSPLWWBIUFN-XVFCMESISA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P] (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)= O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C1 =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(= O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O [C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(= O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)N2C=CC(=O)NC2=O; C1(OC(C(C1O)O)C OP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O )(O)=O)N2C(NC(=O)C=C2)=O |
5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine |
| 38980 | U5G CHEMBL3542332 ZINC000053500066 |
11 | C27 H47 N5 O5 | InChI=1S/C27H47N5O5/c1-25 (2,3)20(30-24(37)31-26(4, 5)6)23(36)32-13-15-17(27( 15,7)8)18(32)22(35)29-16( 19(33)21(28)34)12-14-10-9 -11-14/h14-20,33H,9-13H2, 1-8H3,(H2,28,34)(H,29,35) (H2,30,31,37)/t15-,16-,17 -,18-,19+,20+/m0/s1; FEBWCINGHXXUCV-GFLQDLJJSA-N |
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H ]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C( N)=O)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2)C(= O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3 CCC3)C(C(=O)N)O)C; CC1([C@@H]2[C@H]1[C@H ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C )C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C ; C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C 1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O; C C(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH ]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C) C)C(C)(C)C |
boceprevir (bound form); (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 38981 | U5H CHEMBL578211 ZINC000000402766 |
1 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-12- 9(4-5-10(12)13)8-3-2-6-11 -7-8/h2-3,6-7,9H,4-5H2,1H 3/t9-/m0/s1; UIKROCXWUNQSPJ-VIFPVBQESA-N |
CN1[C@@H](CCC1=O)c2cccnc2; CN1C(CCC1=O)c 2cccnc2; CN1[CH](CCC1=O)c2cccnc2 |
(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one |
| 38982 | U5I | 2 | C52 H48 N4 O8 | InChI=1S/C52H48N4O8/c57-5 1(58)39-27-37(43-17-19-53 -47-13-5-3-11-45(43)47)29 -41(31-39)55-33-35-9-1-7- 15-49(35)63-25-23-61-21-2 2-62-24-26-64-50-16-8-2-1 0-36(50)34-56-42-30-38(28 -40(32-42)52(59)60)44-18- 20-54-48-14-6-4-12-46(44) 48/h1-11,13,15-20,27-32,5 5-56H,12,14,21-26,33-34H2 ,(H,57,58)(H,59,60); HMVKKXGOYRZLAI-UHFFFAOYSA-N |
c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3 cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(= O)O)c7ccnc8c7CC=CC8; OC(=O)c1cc(NCc2cccc c2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6 ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78; O= C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccc cc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c 1ccnc2ccccc21 |
(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid |
| 38983 | U5J | 1 | C13 H17 Hg N O6 | InChI=1S/C13H16NO5.Hg.H2O /c1-9(18-2)7-14-13(17)10- 5-3-4-6-11(10)19-8-12(15) 16;;/h3-6,9H,1,7-8H2,2H3, (H,14,17)(H,15,16);;1H2/q ;+1;/p-1/t9-;;/m0../s1; HQRSUIDICNOLPX-WWPIYYJJSA-M |
CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O; c 1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O; C OC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[C@ H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O |
[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury |
| 38984 | U5L | 6 | C26 H32 O4 | InChI=1S/C26H32O4/c1-15-8 -11-20(17-9-10-17)23(22(1 5)24(25(27)28)30-26(3,4)5 )19-12-13-21-18(16(19)2)7 -6-14-29-21/h8,11-13,17,2 4H,6-7,9-10,14H2,1-5H3,(H ,27,28)/t24-/m0/s1; QBUZBJOJZXBBCS-DEOSSOPVSA-N |
Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2 C)CCCO3)C4CC4; Cc1ccc(C2CC2)c(c3ccc4OCCC c4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1ccc(C2 CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C) C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C )C)c2ccc3c(c2C)CCCO3)C4CC4 |
(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| 38985 | U5M ZINC000584905701 |
0 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 4(21-22(17,18)19)8-7(15)6 (11)9(20-8)13-3-2-5(14)12 -10(13)16/h2-4,6-9,15H,1H 3,(H,12,14,16)(H2,17,18,1 9)/t4-,6+,7-,8+,9+/m0/s1; AVNIYVQWHJOOLV-VEMNEOHVSA-N |
O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O )O; CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP (=O)(O)O; C[CH](O[P](O)(O)=O)[CH]1O[CH]( [CH](F)[CH]1O)N2C=CC(=O)NC2=O; C[C@H](O[ P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O )N2C=CC(=O)NC2=O; C[C@@H]([C@@H]1[C@H]([ C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O )(O)O |
1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 38986 | U5N ZINC000001596396 |
1 | C5 H6 O2 | InChI=1S/C5H6O2/c1-4-2-3- 5(6)7-4/h2-4H,1H3/t4-/m1/ s1; BGLUXFNVVSVEET-SCSAIBSYSA-N |
C[C@H]1OC(=O)C=C1; C[C@@H]1C=CC(=O)O1; C [CH]1OC(=O)C=C1; CC1C=CC(=O)O1 |
(2~{R})-2-methyl-2~{H}-furan-5-one |
| 38987 | U5O | 2 | C5 H11 O4 P | InChI=1S/C5H11O4P/c1-3-5( 2)4-9-10(6,7)8/h3H,4H2,1- 2H3,(H2,6,7,8)/b5-3+; LEHUQIAIMZSVST-HWKANZROSA-N |
O=P(O)(O)OCC(\C)=C\C; C/C=C(C)/CO[P](O)( O)=O; CC=C(C)COP(=O)(O)O; C/C=C(\C)/COP( =O)(O)O; CC=C(C)CO[P](O)(O)=O |
(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate |
| 38988 | U5P CHEMBL214393 DB03685 ZINC000002123545 |
315 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6-,7-,8-/m1/s1; DJJCXFVJDGTHFX-XVFCMESISA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O) O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[ P](O)(O)=O)N2C=CC(=O)NC2=O |
URIDINE-5'-MONOPHOSPHATE |
| 38989 | U5Q | 2 | C17 H13 N O3 | InChI=1S/C17H13NO3/c1-10- 4-6-14-12(3-2-8-18-14)16( 10)11-5-7-15(19)13(9-11)1 7(20)21/h2-9,19H,1H3,(H,2 0,21); BPSYEVVQJDPPAQ-UHFFFAOYSA-N |
Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2; O= C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12; Cc1ccc 2ncccc2c1c3ccc(O)c(c3)C(O)=O |
(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid |
| 38990 | U5R ZINC000584905700 |
0 | C10 H14 F N2 O8 P | InChI=1S/C10H14FN2O8P/c1- 4(21-22(17,18)19)8-7(15)6 (11)9(20-8)13-3-2-5(14)12 -10(13)16/h2-4,6-9,15H,1H 3,(H,12,14,16)(H2,17,18,1 9)/t4-,6-,7+,8-,9-/m1/s1; AVNIYVQWHJOOLV-DDIGBBAMSA-N |
C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C= CC(=O)NC2=O)F)O)OP(=O)(O)O; CC(C1C(C(C(O 1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O; C[C@@H ](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@ H]1O)N2C=CC(=O)NC2=O; C[CH](O[P](O)(O)=O )[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2= O; O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O) (O)=O |
1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 38991 | U5S | 6 | C25 H27 F O4 | InChI=1S/C25H27FO4/c1-13- 5-10-18(15-6-7-15)22(21(1 3)24(25(27)28)30-16-8-9-1 6)19-12-20(26)23-17(14(19 )2)4-3-11-29-23/h5,10,12, 15-16,24H,3-4,6-9,11H2,1- 2H3,(H,27,28)/t24-/m0/s1; TZYJXTQEMZMKAV-DEOSSOPVSA-N |
Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H ](OC5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2 CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5; Cc1ccc(C 2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5) C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2) c3cc(c4c(c3C)CCCO4)F)C5CC5 |
(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid |
| 38992 | U5T ZINC000098053912 |
1 | C16 H15 N3 O2 | InChI=1S/C16H15N3O2/c1-10 -4-5-13(6-11(10)2)15-18-1 4(16(20)21-15)7-12-8-17-1 9(3)9-12/h4-9H,1-3H3/b14- 7+; BNKZAUBGRRNYQS-VGOFMYFVSA-N |
Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2; Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O 2; Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c 3; Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c( C)c3 |
(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one |
| 38993 | U5U | 2 | C15 H15 N4 Pd S | InChI=1S/C15H16N4S.Pd/c1- 19(2)15(20)18-17-14(12-8- 4-3-5-9-12)13-10-6-7-11-1 6-13;/h3-11H,1-2H3,(H,18, 20);/q;+1/p-1/b17-14+;; KOLIMVKKIDYABX-KLSJZZFUSA-M |
CN(C)C1=N[N]2=C(C3=CC=CC=[N]3[Pd]2S1)c4c cccc4; CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[ Pd] |
~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
| 38994 | U5V CHEMBL12892 ZINC000000161604 |
0 | C7 H8 F N | InChI=1S/C7H8FN/c8-7-4-2- 1-3-6(7)5-9/h1-4H,5,9H2; LRFWYBZWRQWZIM-UHFFFAOYSA-N |
NCc1ccccc1F; C(N)c1c(F)cccc1; c1ccc(c(c1 )CN)F |
1-(2-fluorophenyl)methanamine |
| 38995 | U5W CHEMBL494338 ZINC000040955180 |
2 | C28 H42 O3 | InChI=1S/C28H42O3/c1-19-2 1(17-22(29)18-24(19)30)9- 8-20-7-5-13-27(4)23(20)10 -11-25(27)28(15-16-28)14- 6-12-26(2,3)31/h8-9,11,22 -24,29-31H,1,5-7,10,12-18 H2,2-4H3/b20-8+,21-9-/t22 -,23+,24+,27+/m1/s1; WFPGMTGDYDCQLS-LMQQRSCXSA-N |
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3= C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O; C C12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(C C4)CCCC(C)(C)O; CC(C)(O)CCCC1(CC1)C2=CC[ C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C @H](O)C/4=C; CC(C)(O)CCCC1(CC1)C2=CC[CH] 3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3; (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 38996 | U5X | 3 | C21 H16 Cl N3 | InChI=1S/C21H16ClN3/c22-2 1-19(17-8-4-10-20-18(17)9 -5-11-23-20)12-16(14-25-2 1)24-13-15-6-2-1-3-7-15/h 1-12,14,24H,13H2; VRUKNHIWQHOODW-UHFFFAOYSA-N |
Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34; c1 ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4; Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1 |
(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine |
| 38997 | U5Y CHEMBL5069975 |
28 | C39 H39 F N4 O5 | InChI=1S/C39H39FN4O5/c40- 32-13-5-4-11-29(32)25-41- 38(47)33-23-27-15-18-30(1 9-16-27)49-31-12-6-8-26(2 2-31)17-20-36(45)42-34(39 (48)43-33)24-37(46)44-21- 7-14-35(44)28-9-2-1-3-10- 28/h1-6,8-13,15-16,18-19, 22,33-35H,7,14,17,20-21,2 3-25H2,(H,41,47)(H,42,45) (H,43,48)/t33-,34-,35+/m0 /s1; GSMYFOQUVZHNEZ-PUPDPRJKSA-N |
c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc( cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6 F; Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc (CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6cccc c6)C(=O)N2)c4)cc3; c1ccc(cc1)[C@H]2CCCN2 C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5c ccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F; Fc1cc ccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[ CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4) cc3; C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC (N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc 5)cc6)=O |
(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide |
| 38998 | U5Z ZINC000000069512 |
2 | C7 H8 F N3 S | InChI=1S/C7H8FN3S/c8-5-1- 3-6(4-2-5)10-11-7(9)12/h1 -4,10H,(H3,9,11,12); KQNHAXWTVPXGMP-UHFFFAOYSA-N |
NC(=S)NNc1ccc(F)cc1; c1cc(ccc1NNC(=S)N)F | 1-[(4-fluorophenyl)amino]thiourea |
| 38999 | U60 | 6 | C25 H28 O4 | InChI=1S/C25H28O4/c1-14-5 -10-20(16-6-7-16)23(22(14 )24(25(26)27)29-17-8-9-17 )19-11-12-21-18(15(19)2)4 -3-13-28-21/h5,10-12,16-1 7,24H,3-4,6-9,13H2,1-2H3, (H,26,27)/t24-/m0/s1; ZNMXSKRQRZHGAE-DEOSSOPVSA-N |
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](O C5CC5)C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)O C2CC2)c3ccc4c(c3C)CCCO4)C5CC5; Cc1ccc(c( c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC 5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH] (OC5CC5)C(O)=O |
(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid |
| 39000 | U61 | 2 | C23 H23 F N6 O4 | InChI=1S/C23H23FN6O4/c24- 16-8-6-15(7-9-16)17-10-29 (27-25-17)12-19-22(32)21( 23(33)20(13-31)34-19)30-1 1-18(26-28-30)14-4-2-1-3- 5-14/h1-11,19-23,31-33H,1 2-13H2/t19-,20+,21+,22-,2 3-/m0/s1; SRBNPRKOXDJHBB-NQQQLTFYSA-N |
OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C @H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5; c 1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO) O)n4cc(nn4)c5ccccc5; c1ccc(cc1)c2cn(nn2) C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O; c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H]( O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5) F)O; OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3) [CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5 |
2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol |