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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 20401 | C0I | 1 | C40 H46 N6 O2 | InChI=1S/C40H46N6O2/c47-3 9(43-23-20-30-25-44-35-13 -4-1-10-32(30)35)29-18-16 -28(17-19-29)26-46-24-7-9 -31(27-46)40(48)42-22-8-2 1-41-38-33-11-2-5-14-36(3 3)45-37-15-6-3-12-34(37)3 8/h1-2,4-5,10-11,13-14,16 -19,25,31,44H,3,6-9,12,15 ,20-24,26-27H2,(H,41,45)( H,42,48)(H,43,47)/t31-/m0 /s1; XQXLUAZIHQBRBM-HKBQPEDESA-N |
O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN( C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67; O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN (C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67; c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)C N4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5 CCCC7; c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc (cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c 5CCCC7 |
(3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide |
| 20402 | C0J ZINC000000139136 |
1 | C14 H12 F N3 | InChI=1S/C14H12FN3/c15-13 -5-3-6-14(12(13)10-16)18- 9-7-11-4-1-2-8-17-11/h1-6 ,8,18H,7,9H2; YVRWCTBZWMJROU-UHFFFAOYSA-N |
Fc1cccc(NCCc2ccccn2)c1C#N; c2(C#N)c(NCCc 1ccccn1)cccc2F; c1ccnc(c1)CCNc2cccc(c2C# N)F |
2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile |
| 20403 | C0K ZINC000072116317 |
2 | C11 H14 F2 N O5 P | InChI=1S/C11H14F2NO5P/c1- 14(16)11(15)5-4-10(20(17, 18)19)7-2-3-8(12)9(13)6-7 /h2-3,6,10,16H,4-5H2,1H3, (H2,17,18,19)/t10-/m0/s1; IZWIBRNXHRUNKD-JTQLQIEISA-N |
CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O) (O)=O; Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)( O)O; CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P] (O)(O)=O; CN(C(=O)CCC(c1ccc(c(c1)F)F)P(= O)(O)O)O; CN(C(=O)CC[C@@H](c1ccc(c(c1)F) F)P(=O)(O)O)O |
{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid |
| 20404 | C0L | 4 | C30 H41 N O7 | InChI=1S/C30H41NO7/c1-7-8 -9-12-21(3)24(32)17-15-20 (2)14-16-23(5)28(34)27-25 (33)19-26(38-29(27)35)22( 4)13-10-11-18-31-30(36)37 -6/h7-8,11-12,14,16,18-19 ,22,24,32,34H,9-10,13,15, 17H2,1-6H3,(H,31,36)/b8-7 +,18-11+,20-14+,21-12+,23 -16+,28-27?/t22-,24-/m1/s 1; YSXWOFMOJMYBIO-GCBVVPFWSA-N |
COC(=O)N\C=C\CC[C@@H](C)C1=CC(=O)/C(C(=O )O1)=C(O)/C(C)=C/C=C(C)/CC[C@@H](O)C(/C) =C/C/C=C/C; CC=CCC=C(C)C(CCC(=CC=C(C)C(= C1C(=O)C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O ; C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C) /C(=C1C(=O)C=C(OC1=O)[C@H](C)CC/C=C/NC(= O)OC)O)/C)O; CC=[C@H]C\C=C(/C)C(O)CCC(=[ C@H]\C=C(/C)\C(O)=C1\C(=O)C=C(OC1=O)C(CC [C@H]=CNC(=O)OC)C)C; COC(=O)NC=CCC[CH](C )C1=CC(=O)C(C(=O)O1)=C(O)C(C)=CC=C(C)CC[ CH](O)C(C)=CCC=CC |
methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d ihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate; Corallopyronin A |
| 20405 | C0M CHEMBL232599 ZINC000016052262 |
1 | C27 H28 N4 O2 S | InChI=1S/C27H28N4O2S/c28- 17-23-21-11-16-31(25(32)1 2-15-30-13-4-1-5-14-30)18 -24(21)34-27(23)29-26(33) 22-10-6-8-19-7-2-3-9-20(1 9)22/h2-3,6-10H,1,4-5,11- 16,18H2,(H,29,33); PRZGSWGFNRYBIP-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4) C(=O)CCN5CCCCC5)C#N; O=C(N4CCc1c(sc(c1C# N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5; O= C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5 ccccc45)c3C#N |
N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE |
| 20406 | C0N | 3 | C25 H25 N8 O5 S | InChI=1S/C25H24N8O5S/c1-2 -9-26-23(34)20-15-21(28-2 2-14-19(30-31-22)16-3-4-1 6)29-25(27-20)33-12-10-32 (11-13-33)24(35)17-5-7-18 (8-6-17)38-39(36)37/h1,5- 8,14-16H,3-4,9-13H2,(H2-, 26,27,28,29,30,31,34)/p+1; VFSFZYIOAHMZEA-UHFFFAOYSA-O |
C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3cc c(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5; O= C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4 CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5 |
2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide |
| 20407 | C0O | 0 | C7 H12 N2 O4 | InChI=1S/C7H12N2O4/c8-4(6 (10)11)2-1-3-5(9)7(12)13/ h1-2,4-5H,3,8-9H2,(H,10,1 1)(H,12,13)/b2-1-/t4-,5+/ m1/s1; PYWMQEZFWCITLG-SHXURVFISA-N |
N[C@@H](C\C=C/[C@@H](N)C(O)=O)C(O)=O; N[ CH](CC=C[CH](N)C(O)=O)C(O)=O; C(C=CC(C(= O)O)N)C(C(=O)O)N; C(/C=C\[C@H](C(=O)O)N) [C@@H](C(=O)O)N |
(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid |
| 20408 | C0P CHEMBL1231550 ZINC000043150961 |
1 | C16 H17 Cl3 N4 O2 | InChI=1S/C16H17Cl3N4O2/c1 7-11-8-12(18)14(25-6-3-23 -1-4-24-5-2-23)7-10(11)13 -9-15(19)22-16(20)21-13/h 7-9H,1-6H2,(H2,20,21,22); LOXMPVJOMICPAW-UHFFFAOYSA-N |
Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl )N; c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc (n3)N)Cl; Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC 3)c(Cl)cc2Cl |
4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE |
| 20409 | C0Q | 1 | C21 H25 Cl N6 O3 | InChI=1S/C21H25ClN6O3/c1- 27-18(29)3-2-13-8-14-9-17 (19(13)27)31-7-6-30-12-15 -10-23-4-5-28(15)21-24-11 -16(22)20(25-14)26-21/h8- 9,11,15,23H,2-7,10,12H2,1 H3,(H,24,25,26)/t15-/m1/s 1; HEBYPYJZLRAGKE-OAHLLOKOSA-N |
CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5C OCCOc(c3)c12; CN1c2c(cc3cc2OCCOCC4CNCCN4 c5ncc(c(n5)N3)Cl)CCC1=O; CN1c2c(cc3cc2OC COC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O; CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H] 5COCCOc(c3)c12 |
anilinopyrimidine ligand |
| 20410 | C0R CHEMBL110739 DB04652 ZINC000013513592 |
18 | C21 H30 O4 | InChI=1S/C21H30O4/c1-20-8 -7-13(23)9-12(20)3-4-14-1 5-5-6-16(18(25)11-22)21(1 5,2)10-17(24)19(14)20/h9, 14-17,19,22,24H,3-8,10-11 H2,1-2H3/t14-,15-,16+,17- ,19+,20-,21-/m0/s1; OMFXVFTZEKFJBZ-HJTSIMOOSA-N |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H]( C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O; CC12C CC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O; C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C ]34C)[CH]1CC[CH]2C(=O)CO; O=C(CO)C3C2(CC (O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C; C[C@ ]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C @]34C)[C@@H]1CC[C@@H]2C(=O)CO |
CORTICOSTERONE; (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE |
| 20411 | C0S CHEMBL4089505 |
2 | C15 H11 F6 N3 O3 | InChI=1S/C15H11F6N3O3/c16 -14(17,18)12(15(19,20)21) 26-13(25)24-6-9(7-24)11-2 2-10(23-27-11)8-4-2-1-3-5 -8/h1-5,9,12H,6-7H2; MQSOFDLFKHBDFY-UHFFFAOYSA-N |
FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc 3)C(F)(F)F; c1ccc(cc1)c2nc(on2)C3CN(C3)C (=O)OC(C(F)(F)F)C(F)(F)F; N3(CC(c2nc(c1c cccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O |
1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate |
| 20412 | C0T | 4 | C24 H28 N2 O9 S3 | InChI=1S/C24H28N2O9S3/c1- 13-18(26-32)20(28)21(29)2 2(34-13)35-16-8-6-4-5-7-1 0-24(31)12-15(27)19(25-23 (30)33-2)17(16)14(24)9-11 -37-38-36-3/h4-5,9,13,16, 18,20-22,26,28-29,31-32H, 11-12H2,1-3H3,(H,25,30)/b 5-4-,14-9+/t13-,16+,18-,2 0+,21-,22+,24+/m1/s1; HIXBTEQHDWBCIJ-JZCXNSNGSA-N |
COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C @@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@]( O)(CC1=O)C\2=C/CSSSC; O=C(OC)NC3=C2\C(=C /CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1 O)C)CC3=O; CC1C(C(C(C(O1)OC2C#CC=CC#CC3( CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C @H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\ CSSSC)NC(=O)OC)O)O)O)NO; COC(=O)NC1=C2[C H](O[CH]3O[CH](C)[CH](NO)[CH](O)[CH]3O)C #CC=CC#C[C](O)(CC1=O)C2=CCSSSC |
Calicheamicin T0; methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate |
| 20413 | C0V ZINC000167822210 |
1 | C14 H10 O4 | InChI=1S/C14H10O4/c15-12( 8-13(16)14(17)18)11-6-5-9 -3-1-2-4-10(9)7-11/h1-8,1 6H,(H,17,18)/b13-8-; MXSFSJCCMVMMQM-JYRVWZFOSA-N |
c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O; OC( =O)C(O)=CC(=O)c1ccc2ccccc2c1; c1ccc2cc(c cc2c1)C(=O)/C=C(/C(=O)O)\O; c1ccc2cc(ccc 2c1)C(=O)C=C(C(=O)O)O; OC(=O)\C(O)=C\C(= O)c1ccc2ccccc2c1 |
(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid |
| 20414 | C0W CHEMBL4126927 |
1 | C11 H8 O2 S2 | InChI=1S/C11H8O2S2/c12-11 (13)9(14)5-7-6-15-10-4-2- 1-3-8(7)10/h1-6,14H,(H,12 ,13)/b9-5-; RAMCKYVBVNEIFT-UITAMQMPSA-N |
OC(=O)C(S)=Cc1csc2ccccc12; c1ccc2c(c1)c( cs2)C=C(C(=O)O)S; c1ccc2c(c1)c(cs2)/C=C( /C(=O)O)\S; OC(=O)\C(S)=C\c1csc2ccccc12 |
(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid |
| 20415 | C0X | 2 | C20 H35 O7 P | InChI=1S/C20H35O7P/c1-16( 2)9-7-10-17(3)11-8-12-18( 4)13-14-26-19(20(21)22)15 -27-28(23,24-5)25-6/h9,11 ,13,19H,7-8,10,12,14-15H2 ,1-6H3,(H,21,22)/b17-11+, 18-13+/t19-/m0/s1; SUINKCORNPNGEZ-JWRVAHHXSA-N |
CC(=CCC/C(=C/CC/C(=C/CO[C@@H](COP(=O)(OC )OC)C(=O)O)/C)/C)C; CO[P](=O)(OC)OC[C@H] (OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O; C O[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C (C)C)C(O)=O; CC(=CCCC(=CCCC(=CCOC(COP(=O )(OC)OC)C(=O)O)C)C)C |
(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid |
| 20416 | C0Y CHEMBL1231552 ZINC000058631417 |
1 | C15 H21 N O3 | InChI=1S/C15H21NO3/c1-15( 2,3)12-10-11(4-5-13(12)17 )14(18)16-6-8-19-9-7-16/h 4-5,10,17H,6-9H2,1-3H3; KPZLYGXXDVGCGM-UHFFFAOYSA-N |
O=C(c1ccc(O)c(c1)C(C)(C)C)N2CCOCC2; CC(C )(C)c1cc(ccc1O)C(=O)N2CCOCC2 |
(3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE |
| 20417 | C0Z CHEMBL1614872 ZINC000035834641 |
1 | C25 H26 Cl N3 O3 S | InChI=1S/C25H26ClN3O3S/c1 -28(2)24-10-5-18-14-20(7- 9-22(18)24)29-12-11-23(25 (29)30)27-33(31,32)21-8-4 -16-13-19(26)6-3-17(16)15 -21/h3-4,6-9,13-15,23-24, 27H,5,10-12H2,1-2H3/t23-, 24-/m0/s1; DBFTVRMJVISJEX-ZEQRLZLVSA-N |
CN(C)[C@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O) NS(=O)(=O)c4ccc5cc(ccc5c4)Cl; CN(C)C1CCc 2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc( ccc5c4)Cl; CN(C)[CH]1CCc2cc(ccc12)N3CC[C H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O; CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](= O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE |
| 20418 | C10 ZINC000058631420 |
0 | C22 H46 O7 | InChI=1S/C22H46O7/c1-2-3- 4-5-6-7-8-9-11-24-13-15-2 6-17-19-28-21-22-29-20-18 -27-16-14-25-12-10-23/h23 H,2-22H2,1H3; GLGQRQQFWLTGES-UHFFFAOYSA-N |
O(CCOCCCCCCCCCC)CCOCCOCCOCCOCCO; CCCCCCC CCCOCCOCCOCCOCCOCCOCCO |
HEXAETHYLENE GLYCOL MONODECYL ETHER |
| 20419 | C11 DB02457 ZINC000014880356 |
4 | C15 H33 O2 P | InChI=1S/C15H33O2P/c1-3-5 -7-8-9-10-11-12-13-15-18( 16)17-14-6-4-2/h18H,3-15H 2,1-2H3; QCBLJDSWVGAXQB-UHFFFAOYSA-N |
CCCCCCCCCCC[PH](=O)OCCCC; CCCCCCCCCCCP(= O)OCCCC; CCCCCCCCCCC[P@H](=O)OCCCC; O=P( OCCCC)CCCCCCCCCCC |
UNDECYL-PHOSPHINIC ACID BUTYL ESTER |
| 20420 | C12 | 0 | C15 H18 N3 O5 | InChI=1S/C15H19N3O5/c1-8( 19)13(16)14-17-11(15(23)1 8(14)7-12(21)22)6-9-2-4-1 0(20)5-3-9/h2-5,8,13,19-2 0,23H,6-7,16H2,1H3,(H,21, 22)/p-1/t8-,13+/m1/s1; ZZDUPPDIGFNMHM-OQPBUACISA-M |
C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2c cc(cc2)O)N)O; CC(C(c1nc(c(n1CC(=O)O)[O-] )Cc2ccc(cc2)O)N)O; C[CH](O)[CH](N)c1nc(C c2ccc(O)cc2)c([O-])n1CC(O)=O; C[C@@H](O) [C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O) =O; [O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O )cc2 |
2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE; PEPTIDE DERIVED CHROMOPHORE |
| 20421 | C13 CHEMBL2159512 ZINC000095572027 |
1 | C17 H19 Cl2 N3 O | InChI=1S/C17H19Cl2N3O/c18 -14-9-13(10-15(19)11-14)1 2-20-7-4-8-21-17(23)22-16 -5-2-1-3-6-16/h1-3,5-6,9- 11,20H,4,7-8,12H2,(H2,21, 22,23); FFIHIYODYIKHMJ-UHFFFAOYSA-N |
Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2; Cl c1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1; c1cc c(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl |
1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea |
| 20422 | C14 CHEMBL135488 ZINC000001698519 |
0 | C14 H30 | InChI=1S/C14H30/c1-3-5-7- 9-11-13-14-12-10-8-6-4-2/ h3-14H2,1-2H3; BGHCVCJVXZWKCC-UHFFFAOYSA-N |
CCCCCCCCCCCCCC; C(CCCCC)CCCCCCCC | TETRADECANE |
| 20423 | C15 DB02643 ZINC000014880434 |
52 | C17 H38 N O3 S | InChI=1S/C17H37NO3S/c1-4- 5-6-7-8-9-10-11-12-13-15- 18(2,3)16-14-17-22(19,20) 21/h4-17H2,1-3H3/p+1; IZWSFJTYBVKZNK-UHFFFAOYSA-O |
O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C; CCC CCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O; CCCCCC CCCCCC[N+](C)(C)CCC[S](O)(=O)=O |
N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE |
| 20424 | C16 CHEMBL1231557 DB07511 ZINC000039046719 |
1 | C16 H10 N2 O2 | InChI=1S/C16H10N2O2/c1-10 -3-2-4-13-14(10)16(20)18( 15(13)19)12-7-5-11(9-17)6 -8-12/h2-8H,1H3; MVYDBJXCIFMINH-UHFFFAOYSA-N |
Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N; Cc1 cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12; N#Cc 1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C |
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile |
| 20425 | C17 CHEMBL239508 DB07512 ZINC000014970152 |
2 | C17 H11 Cl O4 | InChI=1S/C17H11ClO4/c18-1 3-3-1-2-11(6-13)10-21-14- 4-5-15-12(9-19)7-17(20)22 -16(15)8-14/h1-9H,10H2; ZOCADHRNWNJARU-UHFFFAOYSA-N |
Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3; Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1; c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O |
7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE |
| 20426 | C18 CHEMBL239507 DB07513 ZINC000014970149 |
2 | C18 H16 Cl N O3 | InChI=1S/C18H16ClNO3/c1-2 0-10-13-8-18(21)23-17-9-1 5(5-6-16(13)17)22-11-12-3 -2-4-14(19)7-12/h2-9,20H, 10-11H2,1H3; JMGUSOLCNQVZCT-UHFFFAOYSA-N |
CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl; CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12; Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2CNC)c3 |
7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE |
| 20427 | C19 CHEMBL493986 DB07514 ZINC000016052723 |
2 | C24 H23 N5 O | InChI=1S/C24H23N5O/c1-14- 8-9-29(17-5-6-18-20(11-17 )27-13-24(18,2)3)22(30)21 (14)15-4-7-19-16(10-15)12 -26-23(25)28-19/h4-12,27H ,13H2,1-3H3,(H2,25,26,28); LHLGUOHREUTYTO-UHFFFAOYSA-N |
CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4 ccc5c(c4)cnc(n5)N; O=C5C(c2cc1cnc(nc1cc2 )N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C; CC1=C( C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc (N)ncc5c4 |
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one |
| 20428 | C1A CHEMBL213969 ZINC000014966613 |
1 | C14 H22 N8 S2 | InChI=1S/C14H22N8S2/c1-7- 3-10(6-24-14(20)22-12(17) 18)8(2)4-9(7)5-23-13(19)2 1-11(15)16/h3-4H,5-6H2,1- 2H3,(H5,15,16,19,21)(H5,1 7,18,20,22); UQMGTQSCMRRWFV-UHFFFAOYSA-N |
Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N) =N; [H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C )CS/C(=N/[H])/N/C(=N/[H])/N)C)\N; Cc1cc( c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N; S( C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[ N@H])NC(=[N@H])N)C |
(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate); 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE |
| 20429 | C1B ZINC000016051804 |
1 | C26 H24 N6 O7 | InChI=1S/C26H24N6O7/c27-2 3(28)12-2-3-18-19(8-12)32 -24(31-18)17-7-13(14(25(3 7)38)9-21(34)35)6-16(22(1 7)36)15-5-11(1-4-20(15)33 )10-30-26(29)39/h1-8,14,3 3,36H,9-10H2,(H3,27,28)(H ,31,32)(H,34,35)(H,37,38) (H3,29,30,39)/t14-/m1/s1; JCBJULMYEXYZRC-CQSZACIVSA-N |
NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c 4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O; NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH] c4cc(ccc4n3)C(N)=N)[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O)c4cc(c2nc1ccc(cc1n2)C(=[ N@H])N)c(O)c(c3cc(ccc3O)CNC(=O)N)c4; [H] N=C(c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc (ccc4O)CNC(=O)N)C(CC(=O)O)C(=O)O)N; [H]/ N=C(/c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4c c(ccc4O)CNC(=O)N)[C@@H](CC(=O)O)C(=O)O)\ N |
(2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID |
| 20430 | C1C CHEMBL1231559 ZINC000000119674 |
1 | C22 H14 O4 | InChI=1S/C22H14O4/c23-21( 24)17-11-9-13-5-1-3-7-15( 13)19(17)20-16-8-4-2-6-14 (16)10-12-18(20)22(25)26/ h1-12H,(H,23,24)(H,25,26); YDZNRNHKJQTGCG-UHFFFAOYSA-N |
O=C(O)c4ccc1c(cccc1)c4c2c3c(ccc2C(=O)O)c ccc3; OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc3 4)C(O)=O; c1ccc2c(c1)ccc(c2c3c4ccccc4ccc 3C(=O)O)C(=O)O |
1,1'-binaphthalene-2,2'-dicarboxylic acid; 1-(2-carboxynaphth-1yl)-2-naphthoic acid |
| 20431 | C1D | 1 | C20 H30 Cl F2 N7 O | InChI=1S/C20H30ClF2N7O/c1 -13-14(5-6-17(24)29-13)10 -25-8-9-30-16(21)11-27-18 (19(30)31)28-12-20(22,23) 15-4-2-3-7-26-15/h2-4,7,1 1,13-14,17,19,25,29,31H,5 -6,8-10,12,24H2,1H3,(H,27 ,28)/t13?,14?,17-,19?/m1/ s1; MQHPMJMCBRFLML-GGZDVPIDSA-N |
CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3c cccn3)(F)F)O; C[CH]1N[CH](N)CC[CH]1CNCCN 2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3; C[ C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C( =NC=C2Cl)NCC(F)(F)c3ccccn3; FC(F)(c1nccc c1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C |
1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL |
| 20432 | C1E DB07516 ZINC000100035584 |
2 | C12 H9 Cl O4 | InChI=1S/C12H9ClO4/c13-9( 11(15)12(16)17)6-7-10(14) 8-4-2-1-3-5-8/h1-7,15H,(H ,16,17)/b7-6+,11-9-; IBJDCVXDXGFGIO-FKTQTOOFSA-N |
O=C(\C=CC(/Cl)=C(/O)C(=O)O)c1ccccc1; c1c cc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl; OC (=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1; c1ccc (cc1)C(=O)C=CC(=C(C(=O)O)O)Cl; OC(=O)C(O )=C(Cl)C=CC(=O)c1ccccc1 |
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid |
| 20433 | C1F CHEMBL1231562 DB07517 ZINC000005844289 |
4 | C12 H16 O5 | InChI=1S/C12H16O5/c1-3-4- 8-7(2)11(12(15)16)9(17-8) 5-6-10(13)14/h3-6H2,1-2H3 ,(H,13,14)(H,15,16); WMCQWXZMVIETAO-UHFFFAOYSA-N |
CCCc1oc(CCC(O)=O)c(C(O)=O)c1C; CCCc1c(c( c(o1)CCC(=O)O)C(=O)O)C; O=C(O)CCc1oc(c(c 1C(=O)O)C)CCC |
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC |
| 20434 | C1G | 2 | C18 H29 N5 O3 S | InChI=1S/C18H29N5O3S/c1-1 2(13-5-9-27-11-13)22-15(2 4)18(6-3-7-18)16(25)23-14 (10-19)4-2-8-21-17(20)26/ h5,9,11-12,14H,2-4,6-8,10 ,19H2,1H3,(H,22,24)(H,23, 25)(H3,20,21,26)/t12-,14+ /m1/s1; QWGHBARYVOPELP-OCCSQVGLSA-N |
C[CH](NC(=O)C1(CCC1)C(=O)N[CH](CN)CCCNC( N)=O)c2cscc2; CC(c1ccsc1)NC(=O)C2(CCC2)C (=O)NC(CCCNC(=O)N)CN; C[C@H](c1ccsc1)NC( =O)C2(CCC2)C(=O)N[C@@H](CCCNC(=O)N)CN; C [C@@H](NC(=O)C1(CCC1)C(=O)N[C@H](CN)CCCN C(N)=O)c2cscc2; C(=O)(C1(CCC1)C(NC(CCCNC (N)=O)CN)=O)NC(C)c2ccsc2 |
N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide |
| 20435 | C1H CHEMBL1738778 ZINC000066166852 |
1 | C13 H15 N5 O9 S3 | InChI=1S/C13H15N5O9S3/c14 -29(22,23)13-16-15-12(28- 13)17-30(24,25)10-5-3-4-9 (8-10)11(19)26-6-1-2-7-27 -18(20)21/h3-5,8H,1-2,6-7 H2,(H,15,17)(H2,14,22,23); QCXYDHYYUCXOLH-UHFFFAOYSA-N |
c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N )C(=O)OCCCCO[N+](=O)[O-]; N[S](=O)(=O)c1 sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+] ([O-])=O)nn1; O=S(=O)(c1nnc(s1)NS(=O)(=O )c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N |
4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate |
| 20436 | C1I CHEMBL4080906 ZINC000035821313 |
1 | C30 H36 N2 O3 | InChI=1S/C30H36N2O3/c1-28 -10-8-21-15-23-26(33)27(3 4)24(32(2)3)16-29(23)11-1 2-30(21,35-29)25(28)7-6-2 2(28)19-5-4-18-9-13-31-17 -20(18)14-19/h4-5,8-9,13- 15,17,22,24-27,33-34H,6-7 ,10-12,16H2,1-3H3/t22-,24 +,25-,26-,27-,28-,29-,30- /m1/s1; KSGZCKSNTAJOJS-DZBMUNJRSA-N |
CN(C)[CH]1C[C]23CC[C]4(O2)[CH]5CC[CH](c6 ccc7ccncc7c6)[C]5(C)CC=C4C=C3[CH](O)[CH] 1O; C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C [C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccn cc7c6)O5)N(C)C)O)O; CC12CC=C3C=C4C(C(C(C C45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O) O; CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5 CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C 3[C@@H](O)[C@@H]1O; OC5C4=CC7=CCC3(C(c2c c1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6) C |
CORTISTATIN A |
| 20437 | C1J | 0 | C14 H30 N4 O2 | InChI=1S/C14H30N4O2/c1-2- 3-4-5-6-7-10-17-14(16)18- 11-8-9-12(15)13(19)20/h12 H,2-11,15H2,1H3,(H,19,20) (H3,16,17,18)/t12-/m0/s1; LFWWNZPTJURVEX-LBPRGKRZSA-N |
CCCCCCCCNC(=N)NCCCC(C(=O)O)N; CCCCCCCCNC (=N)NCCC[CH](N)C(O)=O; CCCCCCCCNC(=N)NCC C[C@H](N)C(O)=O; NC(C(O)=O)CCCN/C(NCCCCC CCC)=N; [H]/N=C(/NCCCCCCCC)\NCCC[C@@H](C (=O)O)N |
N~5~-(N-octylcarbamimidoyl)-L-ornithine |
| 20438 | C1K ZINC000098208714 |
2 | C12 H23 N O4 | InChI=1S/C12H23NO4/c14-6- 8-9(11(16)12(17)10(8)15)1 3-7-4-2-1-3-5-7/h7-17H,1- 6H2/t8-,9+,10+,11-,12-/m0 /s1; ODXSPHZWZNYGJU-KNZXXDILSA-N |
C1CCC(CC1)NC2C(C(C(C2O)O)O)CO; C1CCC(CC1 )N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O )CO; OC2C(NC1CCCCC1)C(C(O)C2O)CO; OC[C@@ H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2C CCCC2; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1 NC2CCCCC2 |
(1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol |
| 20439 | C1L CHEMBL1939914 ZINC000073240514 |
2 | C18 H22 N4 O2 | InChI=1S/C18H22N4O2/c1-11 -8-13(23-3)9-14-15(10-22- 4-6-24-7-5-22)16-12(2)20- 21-18(16)19-17(11)14/h8-9 H,4-7,10H2,1-3H3,(H,19,20 ,21); UBGXXNXAPLUDQK-UHFFFAOYSA-N |
COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c 1; Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3) C)OC; O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CC OCC4)C |
6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline |
| 20440 | C1M CHEMBL440394 ZINC000000114300 |
1 | C7 H5 Cl N4 | InChI=1S/C7H5ClN4/c8-6-1- 3-7(4-2-6)12-5-9-10-11-12 /h1-5H; FVXFXVKZUVWQGE-UHFFFAOYSA-N |
Clc1ccc(cc1)n2cnnn2; Clc1ccc(cc1)n2nnnc2 ; c1cc(ccc1n2cnnn2)Cl |
1-(4-CHLOROPHENYL)-1H-TETRAZOLE; INHIBITOR OF THROMBIN |
| 20441 | C1N CHEMBL72006 DB04653 ZINC000026289134 |
1 | C30 H40 F N3 O6 | InChI=1S/C30H40FN3O6/c1-1 9(2)14-25(28(37)32-24(27( 36)17-31)16-21-10-12-23(3 5)13-11-21)33-29(38)26(15 -20(3)4)34-30(39)40-18-22 -8-6-5-7-9-22/h5-13,19-20 ,24-26,35H,14-18H2,1-4H3, (H,32,37)(H,33,38)(H,34,3 9)/t24-,25-,26-/m0/s1; JCRSHQCFRMCMOC-GSDHBNRESA-N |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C (=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2cccc c2; CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF )NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; CC(C)C [CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C) C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF; CC(C)C[ C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C) C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF; O=C (OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)C c2ccc(O)cc2)CC(C)C)CC(C)C |
N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE; CBZ-LEU-LEU-TYR-CH2F |
| 20442 | C1O | 0 | Cu O | InChI=1S/Cu.O; QPLDLSVMHZLSFG-UHFFFAOYSA-N |
O=[Cu]; [Cu]=O | CU-O LINKAGE |
| 20443 | C1P ZINC000015826671 |
8 | C28 H39 N3 O5 S | InChI=1S/C28H39N3O5S/c1-2 2(2)21-26(30-28(33)31-16- 18-36-19-17-31)27(32)29-2 4(14-13-23-9-5-3-6-10-23) 15-20-37(34,35)25-11-7-4- 8-12-25/h3-12,22,24,26H,1 3-21H2,1-2H3,(H,29,32)(H, 30,33)/t24-,26-/m0/s1; IHIAYQGDASIWGA-AHWVRZQESA-N |
CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2 ccccc2)NC(=O)N3CCOCC3; CC(C)C[CH](NC(=O) N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O) (=O)c3ccccc3; CC(C)C[C@H](NC(=O)N1CCOCC1 )C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3 ccccc3; O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O )(=O)c2ccccc2)CC(C)C)N3CCOCC3 |
N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide; K11017, bound form |
| 20444 | C1Q CHEMBL259783 ZINC000049952315 |
1 | C40 H71 N O9 | InChI=1S/C40H71NO9/c1-2-3 -4-5-6-7-8-9-10-13-16-22- 27-33(43)36(45)32(30-49-4 0-39(48)38(47)37(46)34(29 -42)50-40)41-35(44)28-23- 17-14-11-12-15-19-24-31-2 5-20-18-21-26-31/h18,20-2 1,25-26,32-34,36-40,42-43 ,45-48H,2-17,19,22-24,27- 30H2,1H3,(H,41,44)/t32-,3 3+,34+,36-,37-,38-,39+,40 -/m0/s1; WQDDUOYIJXNUHJ-WVLAUNTOSA-N |
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O) NC(=O)CCCCCCCCCc2ccccc2; CCCCCCCCCCCCCCC (C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCC CCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[C@H]([C @H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C @H](O1)CO)O)O)O)NC(=O)CCCCCCCCCc2ccccc2) O)O; CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO [CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O )CCCCCCCCCc2ccccc2; O=C(NC(COC1OC(C(O)C( O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCC Cc2ccccc2 |
N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide; (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL |
| 20445 | C1R DB04654 ZINC000012504451 |
5 | C9 H17 N O | InChI=1S/C9H17NO/c11-8-2- 1-3-9-4-6-10-7-5-9/h8-10H ,1-7H2; HADYAKDSDIXWOF-UHFFFAOYSA-N |
O=CCCCC1CCNCC1; C1CNCCC1CCCC=O | 4-PIPERIDINEBUTYRATE; 4-PIPERIDIN-4-YLBUTANAL |
| 20446 | C1S ZINC000013311503 |
0 | C6 H11 N O2 S2 | InChI=1S/C6H11NO2S2/c1-2- 3-10-11-4-5(7)6(8)9/h2,5H ,1,3-4,7H2,(H,8,9)/t5-/m0 /s1; WYQZZUUUOXNSCS-YFKPBYRVSA-N |
C=CCSSCC(C(=O)O)N; C=CCSSC[C@@H](C(=O)O) N; O=C(O)C(N)CSSC\C=C; N[C@@H](CSSCC=C)C (O)=O; N[CH](CSSCC=C)C(O)=O |
3-(prop-2-en-1-yldisulfanyl)-L-alanine |
| 20447 | C1T ZINC000103535247 |
0 | C10 H13 N O6 S | InChI=1S/C10H13NO6S/c1-3- 5(12)7(14)9(8(15)6(3)13)1 8-2-4(11)10(16)17/h4,7,9, 13-14H,2,11H2,1H3,(H,16,1 7)/t4-,7+,9-/m0/s1; GKLNNAGGKLMDFA-QTLDAMRXSA-N |
CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O )C1=O; CC1=C(C(=O)C(C(C1=O)O)SCC(C(=O)O) N)O; CC1=C(C(=O)[C@H]([C@@H](C1=O)O)SC[C @@H](C(=O)O)N)O; CC1=C(O)C(=O)[C@@H](SC[ C@H](N)C(O)=O)[C@H](O)C1=O |
S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine |
| 20448 | C1U | 2 | C18 H26 O6 | InChI=1S/C18H26O6/c1-12(1 9)6-5-9-14(20)8-4-2-3-7-1 3-10-15(21)11-16(22)17(13 )18(23)24/h3,7,10-12,14,1 9-22H,2,4-6,8-9H2,1H3,(H, 23,24)/b7-3+/t12-,14-/m0/ s1; RSYOKTAWJDYBRR-PMRAARRBSA-N |
C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O) O)O)O)O)O; C[CH](O)CCC[CH](O)CCCC=Cc1cc( O)cc(O)c1C(O)=O; C[C@H](O)CCC[C@@H](O)CC C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC =Cc1cc(cc(c1C(=O)O)O)O)O)O |
2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid |
| 20449 | C1V CHEMBL512504 ZINC000019862631 |
12 | C20 H12 N2 O3 S | InChI=1S/C20H12N2O3S/c21- 9-14-18(24)17-15(10-26-20 (17)22-19(14)25)12-7-5-11 (6-8-12)13-3-1-2-4-16(13) 23/h1-8,10,23H,(H2,22,24, 25); CTESJDQKVOEUOY-UHFFFAOYSA-N |
Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c3 4)C#N; N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O )cc3)NC4=O; c1ccc(c(c1)c2ccc(cc2)c3csc4c 3C(=C(C(=O)N4)C#N)O)O |
3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile |
| 20450 | C1W | 4 | C17 H11 Cl2 F N4 O2 | InChI=1S/C17H11Cl2FN4O2/c 18-13-7-11(5-6-12(13)16(2 5)26)23-17-21-8-14(19)15( 24-17)22-10-3-1-9(20)2-4- 10/h1-8H,(H,25,26)(H2,21, 22,23,24); WDFNHFCRBOZIRF-UHFFFAOYSA-N |
c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O )O)Cl)F; OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc( F)cc3)n2)cc1Cl |
2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid |
| 20451 | C1X ZINC000058626959 |
0 | C16 H26 N2 O6 S | InChI=1S/C16H26N2O6S/c17- 12(16(23)24)3-1-2-6-18-13 -9-25-8-10(4-5-14(19)20)1 1(13)7-15(21)22/h10-12H,1 -9,17H2,(H,19,20)(H,21,22 )(H,23,24)/b18-13-/t10-,1 1-,12+/m1/s1; QSTNGCMYNFNDBP-YKZBZZRRSA-N |
C1C(C(C(=NCCCCC(C(=O)O)N)CS1)CC(=O)O)CCC (=O)O; C1[C@H]([C@H](/C(=N\CCCC[C@@H](C( =O)O)N)/CS1)CC(=O)O)CCC(=O)O; N[CH](CCCC N=C1CSC[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O ; N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@ H]1CC(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C1/C SCC(CCC(=O)O)C1CC(=O)O |
(Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE; 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID |
| 20452 | C1Y | 2 | C14 H21 N5 O | InChI=1S/C14H21N5O/c1-2-3 -9-5-19(7-11(9)20)6-10-4- 16-13-12(10)17-8-18-14(13 )15/h4,8-9,11,16,20H,2-3, 5-7H2,1H3,(H2,15,17,18)/t 9-,11-/m0/s1; XCPKSVNKJHKGNS-ONGXEEELSA-N |
CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23; c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N; CCC[C @H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N; CCC C1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CCC[C@H]1C N(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23 |
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol; 5'-deoxy-5'-Propyl-DADMe-Immucillin-A |
| 20453 | C1Z ZINC000083923877 |
0 | C10 H18 N5 O20 P5 | InChI=1S/C10H18N5O20P5/c1 1-10-13-7-4(8(17)14-10)12 -2-15(7)9-5(16)6(32-39(26 ,27)33-36(18,19)20)3(31-9 )1-30-38(24,25)35-40(28,2 9)34-37(21,22)23/h2-3,5-6 ,9,16H,1H2,(H,24,25)(H,26 ,27)(H,28,29)(H2,18,19,20 )(H2,21,22,23)(H3,11,13,1 4,17)/t3-,5-,6-,9-/m1/s1; KCPMACXZAITQAX-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2= O)N; NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O) (=O)O[P](O)(O)=O)[CH]3O)c2N1; NC1=NC(=O) c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)( =O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O )(O)=O)[C@H]3O)c2N1; c1nc2c(n1[C@H]3[C@@ H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP (=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O )N |
guanosine 3'-diphosphate 5'-triphosphate |
| 20454 | C20 CHEMBL94797 ZINC000003922084 |
4 | C31 H51 N5 O5 | InChI=1S/C31H51N5O5/c1-20 (2)28(32-22(5)37)30(40)34 -26(17-24-13-9-7-10-14-24 )27(39)19-36(18-25-15-11- 8-12-16-25)35-31(41)29(21 (3)4)33-23(6)38/h7,9-10,1 3-14,20-21,25-29,39H,8,11 -12,15-19H2,1-6H3,(H,32,3 7)(H,33,38)(H,34,40)(H,35 ,41)/t26-,27-,28-,29-/m0/ s1; JNBVLGDICHLLTN-DZUOILHNSA-N |
CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[ CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C( C)C; O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC( =O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C; CC (C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1) [C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C) =O)C(C)C; CC(C)C(C(=O)NC(Cc1ccccc1)C(CN( CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O) C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C @H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC (=O)C)O)NC(=O)C |
ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL; CGP 53820 |
| 20455 | C21 CHEMBL1222314 ZINC000000157468 |
14 | C5 H4 O2 S | InChI=1S/C5H4O2S/c6-5(7)4 -2-1-3-8-4/h1-3H,(H,6,7); QERYCTSHXKAMIS-UHFFFAOYSA-N |
c1cc(sc1)C(=O)O; OC(=O)c1sccc1; O=C(O)c1 sccc1 |
THIOPHENE-2-CARBOXYLIC ACID |
| 20456 | C22 CHEMBL51989 ZINC000001529480 |
0 | C3 H6 Cl N O2 | InChI=1S/C3H6ClNO2/c4-1-2 (5)3(6)7/h2H,1,5H2,(H,6,7 )/t2-/m0/s1; ASBJGPTTYPEMLP-REOHCLBHSA-N |
C([C@@H](C(=O)O)N)Cl; N[C@@H](CCl)C(O)=O ; ClCC(N)C(=O)O; C(C(C(=O)O)N)Cl; N[CH]( CCl)C(O)=O |
3-chloro-L-alanine |
| 20457 | C23 CHEMBL2171221 ZINC000095555459 |
3 | C23 H25 N O3 | InChI=1S/C23H25NO3/c1-16- 22-20(26-18-12-14-24-15-1 3-18)8-5-9-21(22)27-23(16 )19(25)11-10-17-6-3-2-4-7 -17/h2-9,18,24H,10-15H2,1 H3; ZUAGYVKWPGUWFU-UHFFFAOYSA-N |
O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4 ; Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4cc ccc4; Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4 ccccc4 |
1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one |
| 20458 | C24 CHEMBL1231568 ZINC000002043398 |
1 | C27 H29 N7 O3 | InChI=1S/C27H29N7O3/c1-3- 37-25(35)13-15-34(23-6-4- 5-14-30-23)27(36)19-9-12- 22-21(16-19)32-24(33(22)2 )17-31-20-10-7-18(8-11-20 )26(28)29/h4-12,14,16,31H ,3,13,15,17H2,1-2H3,(H3,2 8,29); BGLLICFSSKPUMR-UHFFFAOYSA-N |
CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc( n3C)CNc4ccc(cc4)C(=N)N; CCOC(=O)CCN(C(=O )c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4 ccccn4; O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2 c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4 |
3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER |
| 20459 | C25 CHEMBL307679 DB03403 |
0 | C9 H14 N3 O8 P | InChI=1/C9H14N3O8P/c10-5- 1-2-12(9(15)11-5)8-7(14)6 (13)4(20-8)3-19-21(16,17) 18/h1-2,4,6-8,13-14H,3H2, (H2,10,11,15)(H2,16,17,18 )/t4-,6-,7-,8-/m1/s1/f/h1 6-17H,10H2; IERHLVCPSMICTF-KWRCWRNTDD |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)= O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C( C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[ C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C= CN1C2OC(C(O)C2O)COP(=O)(O)O |
CYTIDINE-5'-MONOPHOSPHATE |
| 20460 | C26 DB07518 ZINC000002015520 |
2 | C8 H18 O4 S | InChI=1S/C8H18O4S/c1-3-5- 6-8(4-2)7-12-13(9,10)11/h 8H,3-7H2,1-2H3,(H,9,10,11 )/t8-/m1/s1; MHGOKSLTIUHUBF-MRVPVSSYSA-N |
O=S(=O)(OCC(CCCC)CC)O; CCCC[CH](CC)CO[S] (O)(=O)=O; CCCC[C@@H](CC)COS(=O)(=O)O; C CCCC(CC)COS(=O)(=O)O; CCCC[C@@H](CC)CO[S ](O)(=O)=O |
(2R)-2-ETHYL-1-HEXANESULFONIC ACID |
| 20461 | C27 CHEMBL239857 DB07519 ZINC000011536247 |
1 | C21 H25 N3 O2 | InChI=1S/C21H25N3O2/c1-21 (14-19(25)24(2)20(22)23-2 1)11-10-15-6-4-7-16(12-15 )17-8-5-9-18(13-17)26-3/h 4-9,12-13H,10-11,14H2,1-3 H3,(H2,22,23)/t21-/m1/s1; VDFBMQAUECXNKR-OAQYLSRUSA-N |
O=C3N(C(=NC(CCc2cccc(c1cccc(OC)c1)c2)(C3 )C)N)C; COc1cccc(c1)c2cccc(CC[C]3(C)CC(= O)N(C)C(=N3)N)c2; C[C@]1(CC(=O)N(C(=N1)N )C)CCc2cccc(c2)c3cccc(c3)OC; COc1cccc(c1 )c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2; CC1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc (c3)OC |
(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one |
| 20462 | C28 DB07520 ZINC000016052054 |
2 | C19 H26 F4 N4 O4 S | InChI=1S/C19H26F4N4O4S/c2 0-14-3-1-13(2-4-14)16(19( 21,22)23)25-15(17(28)26-1 8(12-24)5-6-18)11-32(29,3 0)27-7-9-31-10-8-27/h1-4, 15-16,25H,5-12,24H2,(H,26 ,28)/t15-,16-/m0/s1; BJIKKEHGGYGGIX-HOTGVXAUSA-N |
NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC 2)N[C@@H](c3ccc(F)cc3)C(F)(F)F; c1cc(ccc 1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCO CC2)C(=O)NC3(CC3)CN)F; O=S(=O)(N1CCOCC1) CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F )F; NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CC OCC2)N[CH](c3ccc(F)cc3)C(F)(F)F; c1cc(cc c1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O) NC3(CC3)CN)F |
N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE |
| 20463 | C29 ZINC000004271792 |
2 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-11- 4-5-14-9-6-7(10(12)13)2-3 -8(9)11/h2-3,6H,4-5H2,1H3 ,(H,12,13); XWYHWMDBIRZPFG-UHFFFAOYSA-N |
O=C(O)c2ccc1c(OCCN1C)c2; CN1CCOc2cc(ccc1 2)C(O)=O; CN1CCOc2c1ccc(c2)C(=O)O |
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid |
| 20464 | C2A CHEMBL12957 ZINC000000164422 |
1 | C7 H8 Cl N | InChI=1S/C7H8ClN/c8-7-3-1 -2-6(4-7)5-9/h1-4H,5,9H2; BJFPYGGTDAYECS-UHFFFAOYSA-N |
NCc1cccc(Cl)c1; Clc1cc(ccc1)CN; c1cc(cc( c1)Cl)CN |
1-(3-CHLOROPHENYL)METHANAMINE; INHIBITOR OF THROMBIN |
| 20465 | C2B CHEMBL13218 ZINC000000157594 |
8 | C7 H8 Cl N | InChI=1S/C7H8ClN/c8-7-3-1 -6(5-9)2-4-7/h1-4H,5,9H2; YMVFJGSXZNNUDW-UHFFFAOYSA-N |
c1cc(ccc1CN)Cl; Clc1ccc(cc1)CN; NCc1ccc( Cl)cc1 |
1-(4-CHLOROPHENYL)METHANAMINE |
| 20466 | C2C | 2 | Cl Cu2 | InChI=1S/ClH.2Cu/h1H;;; XYAVAGPUXSMZBF-UHFFFAOYSA-N |
[Cu][Cl][Cu]; Cl([Cu])[Cu] | CU-CL-CU LINKAGE |
| 20467 | C2D | 1 | C22 H31 Cl2 N5 O S | InChI=1S/C22H31Cl2N5OS/c2 3-16-4-5-19-18(11-16)15(1 4-31-19)12-25-9-10-29-20( 24)13-28-21(22(29)30)27-8 -6-17-3-1-2-7-26-17/h4-5, 11,14,17,20,22,25-26,30H, 1-3,6-10,12-13H2,(H,27,28 )/t17-,20-,22?/m1/s1; YHTGPUXGIBWHPN-IKQMYLSPSA-N |
O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl )CN=C1NCC[C@H]4CCCCN4; ClC1N(C(O)C(=NC1) NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3; c1cc2 c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCC N4)Cl; O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH ](Cl)CN=C1NCC[CH]4CCCCN4 |
6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL |
| 20468 | C2E CHEMBL1231573 ZINC000072319544 |
537 | C20 H24 N10 O14 P2 | InChI=1S/C20H24N10O14P2/c 21-19-25-13-7(15(33)27-19 )23-3-29(13)17-9(31)11-5( 41-17)1-39-45(35,36)44-12 -6(2-40-46(37,38)43-11)42 -18(10(12)32)30-4-24-8-14 (30)26-20(22)28-16(8)34/h 3-6,9-12,17-18,31-32H,1-2 H2,(H,35,36)(H,37,38)(H3, 21,25,27,33)(H3,22,26,28, 34)/t5-,6-,9-,10-,11-,12- ,17-,18-/m1/s1; PKFDLKSEZWEFGL-MHARETSRSA-N |
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2 c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O )O)N; c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(C OP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O )O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]([C @H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H]( CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c 6N=C(NC7=O)N)O)O)N=C(NC2=O)N; NC1=Nc2n(c nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5 [CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH] 3O)n6cnc7C(=O)NC(=Nc67)N; NC1=Nc2n(cnc2C (=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H] 5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C @H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N |
9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one); c-di-GMP; Cyclic diguanosine monophosphate |
| 20469 | C2F CHEMBL1231574 DB11256 ZINC000002005305 |
72 | C20 H25 N7 O6 | InChI=1S/C20H25N7O6/c1-27 -12(9-23-16-15(27)18(31)2 6-20(21)25-16)8-22-11-4-2 -10(3-5-11)17(30)24-13(19 (32)33)6-7-14(28)29/h2-5, 12-13,22H,6-9H2,1H3,(H,24 ,30)(H,28,29)(H,32,33)(H4 ,21,23,25,26,31)/t12-,13- /m0/s1; ZNOVTXRBGFNYRX-STQMWFEESA-N |
CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O) C(O)=O)CNC3=C1C(=O)NC(=N3)N; O=C(O)C(NC( =O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N )C)CCC(=O)O; CN1C(CNC2=C1C(=O)NC(=N2)N)C Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O; C[N@ @]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc 3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN1[C@@H ](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O) =O)CNC3=C1C(=O)NC(=N3)N |
5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID |
| 20470 | C2G DB02484 ZINC000008551188 |
8 | C12 H21 N3 O13 P2 | InChI=1S/C12H21N3O13P2/c1 3-8-1-2-15(12(20)14-8)11- 10(19)9(18)7(27-11)5-26-3 0(23,24)28-29(21,22)25-4- 6(17)3-16/h1-2,6-7,9-11,1 6-19H,3-5H2,(H,21,22)(H,2 3,24)(H2,13,14,20)/t6-,7+ ,9+,10+,11+/m0/s1; HHPOUCCVONEPRK-CNYIRLTGSA-N |
O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N =C(N)C=C1)C(O)C2O; NC1=NC(=O)N(C=C1)[C@@ H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[ C@@H](O)CO)[C@@H](O)[C@H]2O; C1=CN(C(=O) N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC( CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]( [C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O )OC[C@H](CO)O)O)O; NC1=NC(=O)N(C=C1)[CH] 2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)C O)[CH](O)[CH]2O |
[CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER; CYTIDINE 5'-DIPHOSPHOGLYCEROL |
| 20471 | C2H CHEMBL116336 DB15906 |
2 | C2 H2 | InChI=1S/C2H2/c1-2/h1-2H; HSFWRNGVRCDJHI-UHFFFAOYSA-N |
C#C | acetylene; ethyne |
| 20472 | C2I | 4 | C20 H22 N8 O14 P2 | InChI=1S/C20H22N8O14P2/c2 9-11-13-7(39-19(11)27-5-2 5-9-15(27)21-3-23-17(9)31 )1-37-43(33,34)42-14-8(2- 38-44(35,36)41-13)40-20(1 2(14)30)28-6-26-10-16(28) 22-4-24-18(10)32/h3-8,11- 14,19-20,29-30H,1-2H2,(H, 33,34)(H,35,36)(H,21,23,3 1)(H,22,24,32)/t7-,8+,11- ,12-,13-,14-,19+,20+/m0/s 1; VFTRASQVWRBMKD-PHSICLOESA-N |
O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH]( O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(= O)N=CNc45)n6cnc7C(=O)N=CNc67; O[C@H]1[C@ H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[ C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(= O)N=CNc45)n6cnc7C(=O)N=CNc67; c1nc2c(n1[ C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H ]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cn c7c6NC=NC7=O)O)O)NC=NC2=O; c1nc2c(n1C3C( C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O) n6cnc7c6NC=NC7=O)O)O)NC=NC2=O |
9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one |
| 20473 | C2J CHEMBL260163 ZINC000013538580 |
1 | C17 H15 N3 O2 | InChI=1S/C17H15N3O2/c21-1 3-6-3-10(4-7-13)12-5-8-14 -15(9-12)19-20-16(14)18-1 7(22)11-1-2-11/h3-9,11,21 H,1-2H2,(H2,18,19,20,22); RXQXACYMRVINQU-UHFFFAOYSA-N |
c1cc(ccc1c2ccc3c(c2)n[nH]c3NC(=O)C4CC4)O ; c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4) O; Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4 CC4 |
N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide |
| 20474 | C2K CHEMBL3917415 |
2 | C25 H23 Cl F3 N3 O4 | InChI=1S/C25H23ClF3N3O4/c 26-18-11-15-3-6-20(18)35- 9-1-2-10-36-21-13-16(25(2 7,28)29)4-5-17(21)22(33)3 1-19(12-15)23(34)32-24(14 -30)7-8-24/h3-6,11,13,19H ,1-2,7-10,12H2,(H,31,33)( H,32,34)/t19-/m0/s1; XAPRSGPLBWSEHV-IBGZPJMESA-N |
c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2) C(F)(F)F)C(=O)NC4(CC4)C#N)Cl; FC(F)(F)c1 ccc2C(=O)N[C@@H](Cc3ccc(OCCCCOc2c1)c(Cl) c3)C(=O)NC4(CC4)C#N; FC(F)(F)c1ccc2C(=O) N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4 (CC4)C#N; c1cc2c(cc1CC(NC(=O)c3ccc(cc3OC CCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl |
(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide |
| 20475 | C2L ZINC000058638685 |
0 | C13 H22 N3 O9 P | InChI=1S/C13H22N3O9P/c1-7 -5-16(13(18)15-11(7)14)12 -9(17)10(23-4-3-22-2)8(25 -12)6-24-26(19,20)21/h5,8 -10,12,17H,3-4,6H2,1-2H3, (H2,14,15,18)(H2,19,20,21 )/t8-,9-,10-,12-/m1/s1; DVYXLKQTQMTZSH-DNRKLUKYSA-N |
COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P] (O)(O)=O)N2C=C(C)C(=NC2=O)N; CC1=CN(C(=O )N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP( =O)(O)O)OCCOC)O; COCCO[CH]1[CH](O)[CH](O [CH]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N; O =C1N=C(N)C(=CN1C2OC(C(OCCOC)C2O)COP(=O)( O)O)C; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP( =O)(O)O)OCCOC)O |
5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE |
| 20476 | C2M CHEMBL264373 DB04655 ZINC000000001723 |
2 | C11 H10 Cl2 N4 | InChI=1S/C11H10Cl2N4/c1-5 -9(10(14)17-11(15)16-5)6- 2-3-7(12)8(13)4-6/h2-4H,1 H3,(H4,14,15,16,17); VQJHOPSWBGJHQS-UHFFFAOYSA-N |
Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2; Clc2ccc (c1c(nc(nc1C)N)N)cc2Cl; Cc1c(c(nc(n1)N)N )c2ccc(c(c2)Cl)Cl |
5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE; METOPRINE; METHODICHLOROPHEN |
| 20477 | C2N CHEMBL295666 DB01735 ZINC000001529479 |
6 | C3 H6 Cl N O2 | InChI=1S/C3H6ClNO2/c4-1-2 (5)3(6)7/h2H,1,5H2,(H,6,7 )/t2-/m1/s1; ASBJGPTTYPEMLP-UWTATZPHSA-N |
N[C@H](CCl)C(O)=O; ClCC(N)C(=O)O; C(C(C( =O)O)N)Cl; C([C@H](C(=O)O)N)Cl; N[CH](CC l)C(O)=O |
3-chloro-D-alanine; 3-CHLOROALANINATE |
| 20478 | C2O | 0 | Cu2 O | InChI=1S/2Cu.O; BERDEBHAJNAUOM-UHFFFAOYSA-N |
[Cu]O[Cu]; O([Cu])[Cu] | CU-O-CU LINKAGE |
| 20479 | C2P CHEMBL582887 DB03765 ZINC000004096023 |
2 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(20- 21(16,17)18)6(14)4(3-13)1 9-8/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; YQUAKORMLHPSLZ-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@ H](O2)CO)O)OP(=O)(O)O; NC1=NC(=O)N(C=C1) [C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[P](O)( O)=O; O=C1N=C(N)C=CN1C2OC(C(O)C2OP(=O)(O )O)CO; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[C H](O)[CH]2O[P](O)(O)=O; C1=CN(C(=O)N=C1N )C2C(C(C(O2)CO)O)OP(=O)(O)O |
CYTIDINE-2'-MONOPHOSPHATE |
| 20480 | C2Q | 4 | C22 H23 N2 O3 S | InChI=1S/C22H22N2O3S/c1-1 3-8-9-14(17-7-5-4-6-16(13 )17)10-15-11-19(25)24-18( 22(26)27)12-28-21(24)20(1 5)23(2)3/h4-9,11,18H,10,1 2H2,1-3H3,(H,26,27)/p+1/t 18-/m0/s1; JKRFTQGEDGJQEE-SFHVURJKSA-O |
C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C )c4ccccc34)C(O)=O; Cc1ccc(c2c1cccc2)CC3= CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O; Cc1cc c(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[N H+](C)C)C(=O)O; C[NH+](C)C1=C2SC[C@H](N2 C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O |
[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
| 20481 | C2R | 7 | C9 H14 N3 O9 P | InChI=1S/C9H14N3O9P/c10-7 -4(9(15)16)11-2-12(7)8-6( 14)5(13)3(21-8)1-20-22(17 ,18)19/h2-3,5-6,8,13-14H, 1,10H2,(H,15,16)(H2,17,18 ,19)/t3-,5-,6-,8-/m1/s1; XFVULMDJZXYMSG-ZIYNGMLESA-N |
c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C( =O)O; Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O )(O)=O)[CH](O)[CH]2O; Nc1n(cnc1C(O)=O)[C @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H] 2O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O 2)COP(=O)(O)O)O)O)N)C(=O)O; O=C(O)c1ncn( c1N)C2OC(C(O)C2O)COP(=O)(O)O |
5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID; CAIR; 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE |
| 20482 | C2S | 0 | C9 H14 N3 O5 P S2 | InChI=1S/C9H14N3O5PS2/c10 -7-1-2-12(9(14)11-7)8-3-5 (13)6(17-8)4-16-18(15,19) 20/h1-2,5-6,8,13H,3-4H2,( H2,10,11,14)(H2,15,19,20) /t5-,6+,8+/m0/s1; YPTNEFVBJOMHCI-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(S)=S)O2; NC1=NC(=O)N(C=C1)[C@H]2C[C@ H](O)[C@@H](CO[P@](O)(S)=S)O2; C1[C@@H]( [C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)S )O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)S )O; O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O )S |
CYTIDINE-5'-DITHIOPHOSPHORATE |
| 20483 | C2T ZINC000034156332 |
1 | C7 H17 N2 O2 | InChI=1S/C7H16N2O2/c1-4-9 (2,3)8-6-5-7(10)11/h8H,4- 6H2,1-3H3/p+1; VFMQJOHSAQMQEH-UHFFFAOYSA-O |
O=C(O)CCN[N+](C)(C)CC; CC[N+](C)(C)NCCC( O)=O; CC[N+](C)(C)NCCC(=O)O |
3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid |
| 20484 | C2U CHEMBL449129 ZINC000000409156 |
3 | C7 H4 Cl2 O3 | InChI=1S/C7H4Cl2O3/c8-3-1 -4(7(11)12)6(10)5(9)2-3/h 1-2,10H,(H,11,12); CNJGWCQEGROXEE-UHFFFAOYSA-N |
OC(=O)c1cc(Cl)cc(Cl)c1O; Clc1cc(Cl)cc(C( =O)O)c1O; c1c(cc(c(c1C(=O)O)O)Cl)Cl |
3,5-dichloro-2-hydroxybenzoic acid |
| 20485 | C2V CHEMBL4215541 ZINC000082082823 |
2 | C21 H21 N5 O S | InChI=1S/C21H21N5OS/c1-25 (2)11-10-22-21(27)16-6-3- 5-15(13-16)18-14-23-20-9- 8-17(24-26(18)20)19-7-4-1 2-28-19/h3-9,12-14H,10-11 H2,1-2H3,(H,22,27); WWJQERVKTFKCOB-UHFFFAOYSA-N |
CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4 cccs4; CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc( nn23)c4sccc4; c2c(nn3c(c1cccc(C(=O)NCCN( C)C)c1)cnc3c2)c4sccc4 |
N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide |
| 20486 | C2W CHEMBL3898304 |
2 | C25 H26 Cl N3 O5 | InChI=1S/C25H26ClN3O5/c1- 32-17-5-7-21-18(14-17)23( 30)28-20(24(31)29-25(15-2 7)8-9-25)13-16-4-6-22(19( 26)12-16)34-11-3-2-10-33- 21/h4-7,12,14,20H,2-3,8-1 1,13H2,1H3,(H,28,30)(H,29 ,31)/t20-/m0/s1; QAEMDWMOUWWGNG-FQEVSTJZSA-N |
COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C( =O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C(=O) NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C #N; COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1 )C(=O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C( =O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)N C4(CC4)C#N |
(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide |
| 20487 | C2X | 4 | C51 H72 N21 O29 P5 | InChI=1S/C51H72N21O29P5/c 1-85-37-34-26(95-48(37)71 -21-62-32-43(71)64-50(54) 66-45(32)73)15-91-102(75, 76)89-9-7-5-4-6-8-88-68-1 01-106(83,84)100-36-28(94 -47(39(36)87-3)70-20-61-3 1-41(53)59-19-60-42(31)70 )17-93-105(81,82)99-35-27 (96-49(38(35)86-2)72-22-6 3-33-44(72)65-51(55)67-46 (33)74)16-92-103(77,78)97 -25-13-69(12-24(25)14-90- 104(79,80)98-34)11-23-10- 56-30-29(23)57-18-58-40(3 0)52/h10,18-22,24-28,34-3 9,47-49,56,68H,4-9,11-17H 2,1-3H3,(H,75,76)(H,77,78 )(H,79,80)(H,81,82)(H,83, 84)(H2,52,57,58)(H2,53,59 ,60)(H3,54,64,66,73)(H3,5 5,65,67,74)/t24-,25+,26-, 27-,28-,34-,35-,36-,37-,3 8-,39-,47-,48-,49-/m1/s1; UYGVCRAKTIGHOS-DFLHJNKYSA-N |
CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C [C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H]( OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@ H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@] (O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)N c67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C( N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13; O=P7(O)OCC%13OC(n1c2ncnc(c2nc1)N)C(OC)C %13OP(=O)(O)ONOCCCCCCOP(=O)(O)OCC%12OC(n 3c4NC(=NC(=O)c4nc3)N)C(OC)C%12OP(=O)(O)O CC%11C(OP(=O)(O)OCC8OC(n5c6NC(=NC(=O)c6n c5)N)C(OC)C8O7)CN(Cc%10c9ncnc(c9nc%10)N) C%11; CO[CH]1[CH]2O[P](O)(=O)OC[CH]3CN(C [CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](OC)[CH ]4O[P](O)(=O)OC[CH]5O[CH]([CH](OC)[CH]5O [P](O)(=O)ONOCCCCCCO[P](O)(=O)OC[CH]2O[C H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc8 9)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[n H]c%13c(N)ncnc%12%13; COC1C2C(COP(=O)(OC CCCCCONOP(=O)(OC3C(COP(=O)(OC4C(COP(=O)( OC5CN(CC5COP(=O)(O2)O)Cc6c[nH]c7c6ncnc7N )O)OC(C4OC)n8cnc9c8NC(=NC9=O)N)O)OC(C3OC )n2cnc3c2ncnc3N)O)O)OC1n1cnc2c1NC(=NC2=O )N; CO[C@@H]1[C@H]2[C@@H](CO[P@@](=O)(OC CCCCCONO[P@](=O)(O[C@@H]3[C@@H](CO[P@@]( =O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@H]5CN (C[C@@H]5CO[P@@](=O)(O2)O)Cc6c[nH]c7c6nc nc7N)O)O[C@H]([C@@H]4OC)n8cnc9c8NC(=NC9= O)N)O)O[C@H]([C@@H]3OC)n2cnc3c2ncnc3N)O) O)O[C@H]1n1cnc2c1NC(=NC2=O)N |
9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one) |
| 20488 | C2Y CHEMBL2270066 ZINC000000066126 |
4 | C10 H9 N O2 | InChI=1S/C10H9NO2/c1-13-1 0(12)8-6-11-9-5-3-2-4-7(8 )9/h2-6,11H,1H3; QXAUTQFAWKKNLM-UHFFFAOYSA-N |
COC(=O)c1c[nH]c2c1cccc2; COC(=O)c1c[nH]c 2ccccc12; c12ncc(c1cccc2)C(=O)OC |
methyl 1H-indole-3-carboxylate |
| 20489 | C2Z CHEMBL1739997 ZINC000066114329 |
6 | C7 H6 N O6 P | InChI=1S/C7H6NO6P/c9-6-3- 4(8-14-6)5-1-2-7(13-5)15( 10,11)12/h1-3,9H,(H2,10,1 1,12); BRLJHMCTDKAUAY-UHFFFAOYSA-N |
c1cc(oc1c2cc(on2)O)P(=O)(O)O; OP(c1ccc(o 1)c2cc(O)on2)(O)=O; Oc1onc(c1)c2oc(cc2)[ P](O)(O)=O |
5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid; [5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic acid |
| 20490 | C30 | 1 | C38 H65 N O12 P2 | InChI=1S/C38H65NO12P2/c1- 27(2)14-9-15-28(3)16-10-1 7-29(4)18-11-19-30(5)20-1 2-21-31(6)22-13-23-32(7)2 4-25-48-52(44,45)51-53(46 ,47)50-38-35(39-33(8)41)3 7(43)36(42)34(26-40)49-38 /h14,16,18,20,22,24,34-38 ,40,42-43H,9-13,15,17,19, 21,23,25-26H2,1-8H3,(H,39 ,41)(H,44,45)(H,46,47)/b2 8-16+,29-18+,30-20+,31-22 -,32-24-/t34-,35-,36-,37- ,38-/m1/s1; DOEXPFXURIPLFY-QTFKUDQZSA-N |
C\C(=C\CC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/C CC(=[C@H]CC\C(=C/COP(O)(=O)OP(=O)(O)OC1C (C(C(C(CO)O1)O)O)NC(C)=O)C)C)C; CC(=CCC/ C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@ @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C) /C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC (C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH ]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O; C C(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C (C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O [C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N C(C)=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC (=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O )O)NC(=O)C)C)C)C)C)C)C |
2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
| 20491 | C31 ZINC000058649786 |
0 | C12 H21 N4 O8 P | InChI=1S/C12H21N4O8P/c13- 3-1-5-22-10-9(17)7(6-23-2 5(19,20)21)24-11(10)16-4- 2-8(14)15-12(16)18/h2,4,7 ,9-11,17H,1,3,5-6,13H2,(H 2,14,15,18)(H2,19,20,21)/ t7-,9-,10-,11-/m1/s1; XUVXRCKZTRKVOD-QCNRFFRDSA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O) O)OCCCN; O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN )COP(=O)(O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@ @H]([C@@H]([C@H](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(=NC2=O)N; NCCCO[CH]1[CH] (O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2= O)N |
2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE |
| 20492 | C32 | 0 | C9 H13 Br N3 O7 P | InChI=1/C9H13BrN3O7P/c10- 4-2-13(9(15)12-8(4)11)7-1 -5(14)6(20-7)3-19-21(16,1 7)18/h2,5-7,14H,1,3H2,(H2 ,11,12,15)(H2,16,17,18)/t 5-,6+,7+/m0/s1/f/h16-17H, 11H2; PLDRCXOBLRYJSZ-PSXLHVPUDU |
NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H] (CO[P](O)(O)=O)O2; C1C(C(OC1N2C=C(C(=NC2 =O)N)Br)COP(=O)(O)O)O; C1[C@@H]([C@H](O[ C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O; BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)( O)O)N; NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[ CH](CO[P](O)(O)=O)O2 |
5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20493 | C33 CHEMBL378356 ZINC000003934980 |
1 | C30 H50 O3 | InChI=1S/C30H50O3/c1-7-10 -24-27(31)19-23(21(3)28(2 4)32)14-13-22-12-9-18-30( 6)25(15-16-26(22)30)20(2) 11-8-17-29(4,5)33/h13-14, 20,24-28,31-33H,3,7-12,15 -19H2,1-2,4-6H3/b22-13+,2 3-14-/t20-,24+,25-,26+,27 -,28-,30-/m1/s1; GMZWKFJQHMQHAO-FMIFKYABSA-N |
OC1CC(\C(=C)C(O)C1CCC)=C\C=C2/CCCC3(C)C( C(C)CCCC(O)(C)C)CCC23; CCC[C@H]1[C@@H](C /C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H ](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O; CCC[C @H]1[C@H](O)CC(=C/C=C/2CCC[C@]3(C)[C@H]( CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)/C(=C)[C @H]1O; CCCC1C(CC(=CC=C2CCCC3(C2CCC3C(C)C CCC(C)(C)O)C)C(=C)C1O)O; CCC[CH]1[CH](O) CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C) CCCC(C)(C)O)C(=C)[CH]1O |
2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3; 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E) |
| 20494 | C34 ZINC000058631886 |
0 | C10 H16 N3 O7 P | InChI=1S/C10H16N3O7P/c1-1 1-8-2-3-13(10(15)12-8)9-4 -6(14)7(20-9)5-19-21(16,1 7)18/h2-3,6-7,9,14H,4-5H2 ,1H3,(H,11,12,15)(H2,16,1 7,18)/t6-,7+,9+/m0/s1; RJSNFYLMWHHPIJ-LKEWCRSYSA-N |
CNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O) O; CNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H] (O2)COP(=O)(O)O)O; CNC1=NC(=O)N(C=C1)[CH ]2C[CH](O)[CH](CO[P](O)(O)=O)O2; CNC1=NC (=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O )(O)=O)O2; O=C1N=C(NC)C=CN1C2OC(C(O)C2)C OP(=O)(O)O |
N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20495 | C35 ZINC000098208718 |
2 | C37 H51 Cl F N11 O5 | InChI=1S/C37H51ClFN11O5/c 1-6-21(4)30(35(54)46-28(3 1(40)51)19-23-9-13-25(39) 14-10-23)48-34(53)29(18-2 0(2)3)47-33(52)27(8-7-17- 43-37(41)42)45-36(55)32-4 4-22(5)50(49-32)26-15-11- 24(38)12-16-26/h9-16,20-2 1,27-30H,6-8,17-19H2,1-5H 3,(H2,40,51)(H,45,55)(H,4 6,54)(H,47,52)(H,48,53)(H 4,41,42,43)/t21-,27-,28-, 29-,30-/m0/s1; KPJZLROHGAJEAN-WRTIUAHLSA-N |
Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC( =O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/ N=C(\N)N)CC(C)C)C(C)CC; CC[CH](C)[CH](NC (=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC (=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH]( Cc3ccc(F)cc3)C(N)=O; CCC(C)C(C(=O)NC(Cc1 ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C( CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl) C; CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC (=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c 2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C( N)=O; CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c cc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O )[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc( cc3)Cl)C |
N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE |
| 20496 | C36 | 0 | C10 H17 F N3 O8 P | InChI=1S/C10H17FN3O8P/c11 -10(4-15)3-14(9(17)13-8(1 0)12)7-1-5(16)6(22-7)2-21 -23(18,19)20/h5-7,15-16H, 1-4H2,(H2,12,13,17)(H2,18 ,19,20)/t5-,6+,7+,10+/m0/ s1; LOMGOHXNFAWKHS-MPXCPUAZSA-N |
NC1=NC(=O)N(C[C]1(F)CO)[CH]2C[CH](O)[CH] (CO[P](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H] 1N2C[C@@](C(=NC2=O)N)(CO)F)COP(=O)(O)O)O ; O=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)( O)O)CO; C1C(C(OC1N2CC(C(=NC2=O)N)(CO)F)C OP(=O)(O)O)O; NC1=NC(=O)N(C[C@@]1(F)CO)[ C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20497 | C37 | 0 | C9 H13 F N3 O7 P | InChI=1S/C9H13FN3O7P/c10- 4-2-13(9(15)12-8(4)11)7-1 -5(14)6(20-7)3-19-21(16,1 7)18/h2,5-7,14H,1,3H2,(H2 ,11,12,15)(H2,16,17,18)/t 5-,6+,7+/m0/s1; OPBLKWSMVCXQNV-RRKCRQDMSA-N |
C1C(C(OC1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O) O; NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](C O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1F)[C@H] 2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; C1[C@ @H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)COP( =O)(O)O)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C 2)COP(=O)(O)O)N |
5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20498 | C38 ZINC000013547846 |
0 | C9 H13 I N3 O7 P | InChI=1S/C9H13IN3O7P/c10- 4-2-13(9(15)12-8(4)11)7-1 -5(14)6(20-7)3-19-21(16,1 7)18/h2,5-7,14H,1,3H2,(H2 ,11,12,15)(H2,16,17,18)/t 5-,6+,7+/m0/s1; JYCZFDPCUJKMMG-RRKCRQDMSA-N |
C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O) O; NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@ H](CO[P](O)(O)=O)O2; IC=1C(=NC(=O)N(C=1) C2OC(C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C =C1I)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N) I)COP(=O)(O)O)O |
5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20499 | C39 ZINC000014966186 |
2 | C27 H47 N3 O5 | InChI=1S/C27H47N3O5/c1-6- 7-13-29-26(32)20(4)16-24( 31)23(28)17-21(19(2)3)18- 30-27(33)22-11-8-9-12-25( 22)35-15-10-14-34-5/h8-9, 11-12,19-21,23-24,31H,6-7 ,10,13-18,28H2,1-5H3,(H,2 9,32)(H,30,33)/t20-,21-,2 3+,24+/m1/s1; JYPXLSXKONMTFW-HTDNTCHWSA-N |
O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c 1ccccc1OCCCOC; CCCCNC(=O)C(C)CC(C(CC(CNC (=O)c1ccccc1OCCCOC)C(C)C)N)O; CCCCNC(=O) [C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1cc ccc1OCCCOC)C(C)C)N)O; CCCCNC(=O)[C@H](C) C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1 OCCCOC)C(C)C; CCCCNC(=O)[CH](C)C[CH](O)[ CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C |
N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE |
| 20500 | C3A ZINC000038450876 |
8 | C31 H35 N5 O5 | InChI=1S/C31H35N5O5/c1-2- 15-40-31(39)34-26(12-9-21 -13-14-32-19-21)28(37)29- 35-27(41-36-29)16-20-7-10 -22(11-8-20)30(38)33-25-1 7-23-5-3-4-6-24(23)18-25/ h2-8,10-11,21,25-26,32H,1 ,9,12-19H2,(H,33,38)(H,34 ,39)/t21-,26-/m1/s1; YCRRSNQAJBEKFO-QFQXNSOFSA-N |
C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc( Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2; C=CCO C(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(c c3)C(=O)NC4Cc5ccccc5C4; O=C(c1nc(on1)Cc4 ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C =C)CCC5CCNC5; C=CCOC(=O)N[C@H](CC[C@@H]1 CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4C c5ccccc5C4; C=CCOC(=O)N[C@H](CC[C@@H]1CC NC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccc cc5C4)n2 |
ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE |
| 20501 | C3B CHEMBL1096136 ZINC000039040548 |
1 | C10 H15 N3 O6 | InChI=1S/C10H15N3O6/c11-5 -1-2-13(10(18)12-5)9-8(17 )7(16)6(15)4(3-14)19-9/h1 -2,4,6-9,14-17H,3H2,(H2,1 1,12,18)/t4-,6-,7+,8-,9-/ m1/s1; YYUQXKHCNLFJNF-DDIGBBAMSA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H] (O)[C@H](O)[C@H]2O; O=C1N=C(N)C=CN1C2OC( C(O)C(O)C2O)CO; C1=CN(C(=O)N=C1N)C2C(C(C (C(O2)CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[ C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; NC 1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH] (O)[CH]2O |
4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one; 1-D-glucopyranosyl-cytosine; 4-amino-1-beta-D-glucosylpyrimidin-2(1H)-one; 4-amino-1-D-glucosylpyrimidin-2(1H)-one; 4-amino-1-glucosylpyrimidin-2(1H)-one |
| 20502 | C3D CHEMBL328190 DB06202 ZINC000003918428 |
7 | C28 H31 N O2 | InChI=1S/C28H31NO2/c30-24 -11-15-27-23(20-24)10-14- 26(21-6-2-1-3-7-21)28(27) 22-8-12-25(13-9-22)31-19- 18-29-16-4-5-17-29/h1-3,6 -9,11-13,15,20,26,28,30H, 4-5,10,14,16-19H2/t26-,28 +/m1/s1; GXESHMAMLJKROZ-IAPPQJPRSA-N |
Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc (OCCN5CCCC5)cc4; c1ccc(cc1)C2CCc3cc(ccc3 C2c4ccc(cc4)OCCN5CCCC5)O; c1ccc(cc1)[C@H ]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5) O; O(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3 )CCN5CCCC5; Oc1ccc2[CH]([CH](CCc2c1)c3cc ccc3)c4ccc(OCCN5CCCC5)cc4 |
(5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL; Lasofoxifene |
| 20503 | C3E CHEMBL4110750 |
3 | C24 H22 Cl N3 O4 | InChI=1S/C24H22ClN3O4/c25 -18-13-16-7-8-21(18)32-12 -4-3-11-31-20-6-2-1-5-17( 20)22(29)27-19(14-16)23(3 0)28-24(15-26)9-10-24/h1- 8,13,19H,9-12,14H2,(H,27, 29)(H,28,30)/b4-3+/t19-/m 0/s1; DAGMBGOOMHAGIF-RTLBZRNLSA-N |
c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)O C/C=C/CO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C@H ](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4( CC4)C#N; c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3) Cl)OCC=CCO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C H](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(C C4)C#N |
(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
| 20504 | C3F ZINC000095921115 |
1 | C16 H17 N5 O4 | InChI=1S/C16H17N5O4/c1-8- 6-10-11(7-9(8)2)21(5-3-4- 17-16(24)25)13-12(18-10)1 4(22)20-15(23)19-13/h6-7, 17H,3-5H2,1-2H3,(H,24,25) (H,20,22,23); SDVCPFDZIJESAH-UHFFFAOYSA-N |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2 cc1C; O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1c c(c(cc12)C)C; Cc1cc2c(cc1C)N(C3=NC(=O)NC (=O)C3=N2)CCCNC(=O)O |
3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid |
| 20505 | C3G CHEMBL495244 ZINC000004027679 |
8 | C12 H13 N O9 | InChI=1S/C12H13NO9/c14-7- 8(15)10(11(17)18)22-12(9( 7)16)21-6-3-1-5(2-4-6)13( 19)20/h1-4,7-10,12,14-16H ,(H,17,18)/t7-,8-,9+,10-, 12+/m0/s1; QSUILVWOWLUOEU-GOVZDWNOSA-N |
c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O )O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@H ]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O ; c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C @H]([C@@H]([C@H](O2)C(=O)O)O)O)O; O[CH]1 [CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(c c2)[N+]([O-])=O; C(=O)(O)C1C(C(C(C(O1)Oc 2ccc([N+](=O)[O-])cc2)O)O)O |
4-nitrophenyl beta-D-glucopyranosiduronic acid; 4-nitrophenyl beta-D-glucosiduronic acid; 4-nitrophenyl D-glucosiduronic acid; 4-nitrophenyl glucosiduronic acid |
| 20506 | C3H | 1 | C12 H24 N2 O4 S | InChI=1S/C12H24N2O4S/c1-3 -4-12(2,5-6-15)19-8-9(13) 11(18)14-7-10(16)17/h9,15 H,3-8,13H2,1-2H3,(H,14,18 )(H,16,17)/t9-,12-/m0/s1; FIKNGFBNGIHRJV-CABZTGNLSA-N |
CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)N; CCC[C@@ ](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O; CCC[C@ @](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N; CCC[ C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O |
2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid |
| 20507 | C3I CHEMBL1700017 ZINC000006875418 |
1 | C22 H26 N2 O3 | InChI=1S/C22H26N2O3/c1-24 (16-20(25)23-18-10-12-19( 27-2)13-11-18)21(26)22(14 -6-7-15-22)17-8-4-3-5-9-1 7/h3-5,8-13H,6-7,14-16H2, 1-2H3,(H,23,25); DKCHMKRLQSFONS-UHFFFAOYSA-N |
COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc 3)cc1; O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CC CC1)c1ccccc1; CN(CC(=O)Nc1ccc(cc1)OC)C(= O)C2(CCCC2)c3ccccc3 |
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide |
| 20508 | C3J CHEMBL4065346 |
2 | C24 H23 F2 N5 O | InChI=1S/C24H23F2N5O/c1-2 7-24(32)20-12-28-21-6-5-1 6(9-18(20)21)31-7-3-4-14- 8-17(15-11-29-30(2)13-15) 19(23(25)26)10-22(14)31/h 5-6,8-13,23,28H,3-4,7H2,1 -2H3,(H,27,32); PQVUDEGEQFDCRY-UHFFFAOYSA-N |
CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn (C)c5)c(cc34)C(F)F; CNC(=O)c1c[nH]c2c1cc (cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F; c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C( F)F)c(c3cnn(c3)C)c4 |
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide |
| 20509 | C3K | 4 | C25 H35 N5 O4 | InChI=1S/C25H35N5O4/c1-4- 21(31)27-15-18-10-11-19-1 2-13-20(24(33)28-14-17-8- 6-5-7-9-17)30(19)25(34)22 (18)29-23(32)16(2)26-3/h5 -9,12-13,16,18-20,22,26H, 4,10-11,14-15H2,1-3H3,(H, 27,31)(H,28,33)(H,29,32)/ t16-,18+,19-,20-,22-/m0/s 1; JUEBKGOOCOQQTH-ZFVOUSBOSA-N |
CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH] 1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3; CCC(=O )NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1N C(=O)[C@H](C)NC)C(=O)NCc3ccccc3; CCC(=O) NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O) NCc3ccccc3 |
(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide |
| 20510 | C3L | 4 | C18 H26 O6 | InChI=1S/C18H26O6/c1-12(1 9)6-5-9-14(20)8-4-2-3-7-1 3-10-15(21)11-16(22)17(13 )18(23)24/h3,7,10-12,14,1 9-22H,2,4-6,8-9H2,1H3,(H, 23,24)/b7-3+/t12-,14+/m0/ s1; RSYOKTAWJDYBRR-QDKLYSGJSA-N |
C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C( O)=O; C[C@@H](CCC[C@@H](CCC/C=C/c1cc(cc( c1C(=O)O)O)O)O)O; C[C@H](O)CCC[C@H](O)CC C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC =Cc1cc(cc(c1C(=O)O)O)O)O)O |
2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid |
| 20511 | C3M CHEMBL204086 DB07522 ZINC000013681950 |
1 | C20 H22 N2 O3 S | InChI=1S/C20H22N2O3S/c21- 19(12-15-6-2-1-3-7-15)20( 23)14-22-26(24,25)18-11-1 0-16-8-4-5-9-17(16)13-18/ h1-11,13,19-20,22-23H,12, 14,21H2/t19-,20+/m0/s1; QSSWSEQPKCCATQ-VQTJNVASSA-N |
N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c 2ccc3ccccc3c2; c1ccc(cc1)CC(C(CNS(=O)(=O )c2ccc3ccccc3c2)O)N; c1ccc(cc1)C[C@@H]([ C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N; N[C H](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3c cccc3c2; O=S(=O)(c2cc1ccccc1cc2)NCC(O)C( N)Cc3ccccc3 |
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE; INHIBITOR OF THROMBIN |
| 20512 | C3O ZINC000034150376 |
1 | C30 H50 O4 | InChI=1S/C30H50O4/c1-7-18 -34-28-26(31)19-23(21(3)2 7(28)32)13-12-22-11-9-17- 30(6)24(14-15-25(22)30)20 (2)10-8-16-29(4,5)33/h12- 13,20,24-28,31-33H,3,7-11 ,14-19H2,1-2,4-6H3/b22-12 +,23-13-/t20-,24-,25+,26- ,27-,28+,30-/m1/s1; DSWDAXGEZVIPHP-BRDKTQIRSA-N |
CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]( CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O; CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3( C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O) C(=C)[C@H]1O; CCCO[C@H]1[C@@H](C/C(=C/C= C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC (C)(C)O)C)/C(=C)[C@H]1O)O; O(CCC)C3C(O)C (\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CC C12)CC3O)=C; CCCOC1C(CC(=CC=C2CCCC3(C2CC C3C(C)CCCC(C)(C)O)C)C(=C)C1O)O |
2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3; 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E) |
| 20513 | C3P CHEMBL258728 DB01961 ZINC000004096919 |
9 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-6(14) 7(4(3-13)19-8)20-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; UOOOPKANIPLQPU-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O) O)O; O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2 O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@ H]([C@H](O2)CO)OP(=O)(O)O)O; NC1=NC(=O)N (C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[C H]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO) [C@@H](O[P](O)(O)=O)[C@H]2O |
CYTIDINE-3'-MONOPHOSPHATE |
| 20514 | C3Q | 0 | C33 H49 N3 O3 S | InChI=1S/C33H49N3O3S/c1-3 6(2)30-13-9-12-29-28(30)1 1-10-14-31(29)40(38,39)35 -18-8-6-4-3-5-7-17-34-32( 37)15-16-33-22-25-19-26(2 3-33)21-27(20-25)24-33/h9 -14,25-27,35H,3-8,15-24H2 ,1-2H3,(H,34,37)/t25-,26+ ,27-,33+; WYIWVDLFMCQXIE-ITPBCFKRSA-N |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCN C(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3 )C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCC CCCCNC(=O)CCC35CC4CC(CC(C3)C4)C5; CN(C)c 1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CCC 34CC5CC(C3)CC(C5)C4 |
N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide |
| 20515 | C3R CHEMBL4571710 ZINC000169654922 |
4 | C25 H40 O8 | InChI=1S/C25H40O8/c1-14-8 -7-9-15(2)24(33-25(31)23( 30)19(26)11-10-14)17(4)12 -16(3)22(29)18(5)20(32-6) 13-21(27)28/h10-12,14-16, 18-20,23-24,26,30H,7-9,13 H2,1-6H3,(H,27,28)/b11-10 +,17-12+/t14-,15+,16-,18- ,19-,20-,23-,24+/m1/s1; WCKOGWVWLFJJJX-ZCXGUVEESA-N |
CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C =C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[ C@H](C)CCC[C@@H]1C; CC1CCCC(C(OC(=O)C(C( C=C1)O)O)C(=CC(C)C(=O)C(C)C(CC(=O)O)OC)C )C; CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C= C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)C CC[CH]1C; C[C@@H]\1CCC[C@@H]([C@H](OC(=O )[C@@H]([C@@H](/C=C1)O)O)/C(=C/[C@@H](C) C(=O)[C@H](C)[C@@H](CC(=O)O)OC)/C)C |
Carolacton |
| 20516 | C3S CHEMBL1231592 DB01990 ZINC000012494196 |
15 | C27 H46 O4 S | InChI=1S/C27H46O4S/c1-18( 2)7-6-8-19(3)23-11-12-24- 22-10-9-20-17-21(31-32(28 ,29)30)13-15-26(20,4)25(2 2)14-16-27(23,24)5/h9,18- 19,21-25H,6-8,10-17H2,1-5 H3,(H,28,29,30)/t19-,21+, 22+,23-,24+,25+,26+,27-/m 1/s1; BHYOQNUELFTYRT-DPAQBDIFSA-N |
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[C H](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O; O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC (C)C)CC1)(C)CCC23)C4)C; CC(C)CCC[C@@H](C )[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@] 4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; CC(C) CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS( =O)(=O)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[ C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C C[C@@H](C4)OS(=O)(=O)O)C)C |
CHOLEST-5-EN-3-YL HYDROGEN SULFATE; CHOLESTEROL-SULFATE |
| 20517 | C3T | 13 | C27 H42 N4 O4 | InChI=1S/C27H42N4O4/c1-6- 21(28-5)24(33)30-23-18(16 -32)9-12-20-13-14-22(31(2 0)26(23)35)25(34)29-15-17 -7-10-19(11-8-17)27(2,3)4 /h7-8,10-11,18,20-23,28,3 2H,6,9,12-16H2,1-5H3,(H,2 9,34)(H,30,33)/t18-,20+,2 1+,22+,23+/m1/s1; NJWOUDIHXORURQ-PMAMDCHESA-N |
CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3cc c(cc3)C(C)(C)C)CO)NC; CC[C@H](NC)C(=O)N[ C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C( =O)NCc3ccc(cc3)C(C)(C)C; CC[CH](NC)C(=O) N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O) NCc3ccc(cc3)C(C)(C)C; CC[C@@H](C(=O)N[C@ H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc 3ccc(cc3)C(C)(C)C)CO)NC |
|
| 20518 | C3U CHEMBL1797265 ZINC000001648221 |
1 | C7 H7 Cl | InChI=1S/C7H7Cl/c1-6-4-2- 3-5-7(6)8/h2-5H,1H3; IBSQPLPBRSHTTG-UHFFFAOYSA-N |
Cc1ccccc1Cl | 1-chloranyl-2-methyl-benzene; 1-Chloro-2-methylbenzene |
| 20519 | C3V CHEMBL4081585 |
1 | C22 H20 F2 N4 O S | InChI=1S/C22H20F2N4OS/c1- 26-12-14(11-25-26)16-8-13 -4-3-7-28(18(13)10-17(16) 21(23)24)15-5-6-20-19(9-1 5)27(2)22(29)30-20/h5-6,8 -12,21H,3-4,7H2,1-2H3; WJHMCLBLUFFBIF-UHFFFAOYSA-N |
Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c (c4)N(C(=O)S5)C; Cn1cc(cn1)c2cc3CCCN(c4c cc5SC(=O)N(C)c5c4)c3cc2C(F)F; c1(cn(C)nc 1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C )=O |
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one |
| 20520 | C3W CHEMBL5410748 |
4 | C12 H12 F N O4 | InChI=1S/C12H12FNO4/c1-14 (11(16)6-10(15)12(17)18)7 -8-2-4-9(13)5-3-8/h2-5H,6 -7H2,1H3,(H,17,18); NPHNLROPKUDMST-UHFFFAOYSA-N |
CN(Cc1ccc(cc1)F)C(=O)CC(=O)C(=O)O; CN(Cc 1ccc(F)cc1)C(=O)CC(=O)C(O)=O |
4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid |
| 20521 | C3X ZINC000033821240 |
1 | C8 H14 O6 | InChI=1S/C8H14O6/c9-5-3-1 4-8(7(11)6(5)10)13-2-4-1- 12-4/h4-11H,1-3H2/t4-,5-, 6+,7-,8-/m1/s1; JKWGJZWJCPSTJC-JAJWTYFOSA-N |
C1C(O1)COC2C(C(C(CO2)O)O)O; O(CC1OC1)C2O CC(O)C(O)C2O; C1[C@@H](O1)CO[C@H]2[C@@H] ([C@H]([C@@H](CO2)O)O)O; O[CH]1CO[CH](OC [CH]2CO2)[CH](O)[CH]1O; O[C@@H]1CO[C@@H] (OC[C@H]2CO2)[C@H](O)[C@H]1O |
(2R)-oxiran-2-ylmethyl beta-D-xylopyranoside; 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE; (2R)-oxiran-2-ylmethyl beta-D-xyloside; (2R)-oxiran-2-ylmethyl D-xyloside; (2R)-oxiran-2-ylmethyl xyloside |
| 20522 | C3Y ZINC000064426402 |
0 | C5 H12 N2 O4 S | InChI=1S/C5H12N2O4S/c1-5( 10,7-11)12-2-3(6)4(8)9/h3 ,7,10-11H,2,6H2,1H3,(H,8, 9)/t3-,5-/m0/s1; XIYHYGCLIYYYPL-UCORVYFPSA-N |
CC(NO)(O)SCC(C(=O)O)N; C[C@](NO)(O)SC[C@ @H](C(=O)O)N; C[C@@](O)(NO)SC[C@H](N)C(O )=O; C[C](O)(NO)SC[CH](N)C(O)=O; O=C(O)C (N)CSC(O)(NO)C |
S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE |
| 20523 | C3Z CHEMBL3916268 |
1 | C23 H18 N4 O | InChI=1S/C23H18N4O/c28-23 -15-21-18(20(25-26-21)13- 16-7-3-1-4-8-16)14-19(23) 22-11-12-24-27(22)17-9-5- 2-6-10-17/h1-12,14-15,28H ,13H2,(H,25,26); XBGRZWVCOXMUCW-UHFFFAOYSA-N |
Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccc cc5; c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4c cnn4c5ccccc5 |
3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol |
| 20524 | C40 ZINC000014966182 |
1 | C25 H43 N3 O5 | InChI=1S/C25H43N3O5/c1-5- 6-12-27-24(30)19(3)16-22( 29)21(26)15-18(2)17-28-25 (31)20-10-7-8-11-23(20)33 -14-9-13-32-4/h7-8,10-11, 18-19,21-22,29H,5-6,9,12- 17,26H2,1-4H3,(H,27,30)(H ,28,31)/t18-,19-,21+,22+/ m1/s1; HCEVFKSMFFEYMG-WKDRNLAYSA-N |
CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C) CNC(=O)c1ccccc1OCCCOC; O=C(NCCCC)C(C)CC( O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC; CCCCNC (=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC) N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N )C[C@@H](C)CNC(=O)c1ccccc1OCCCOC; CCCCNC (=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC( =O)c1ccccc1OCCCOC)N)O |
N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE |
| 20525 | C41 CHEMBL1639 DB09026 ZINC000004393164 |
2 | C30 H53 N3 O6 | InChI=1S/C30H53N3O6/c1-19 (2)22(14-21-10-11-26(38-8 )27(15-21)39-13-9-12-37-7 )16-24(31)25(34)17-23(20( 3)4)28(35)33-18-30(5,6)29 (32)36/h10-11,15,19-20,22 -25,34H,9,12-14,16-18,31H 2,1-8H3,(H2,32,36)(H,33,3 5)/t22-,23-,24-,25-/m0/s1; UXOWGYHJODZGMF-QORCZRPOSA-N |
CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H ]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O )N)O)N; O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O )C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CC( C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C) C(=O)NCC(C)(C)C(=O)N)O)N; COCCCOc1cc(C[C H](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C )(C)C(N)=O)C(C)C)ccc1OC; COCCCOc1cc(C[C@ @H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O )NCC(C)(C)C(N)=O)C(C)C)ccc1OC |
ALISKIREN |
| 20526 | C42 ZINC000058638384 |
0 | C9 H15 N4 O6 P | InChI=1S/C9H15N4O6P/c10-5 -3-8(13-2-1-7(11)12-9(13) 14)19-6(5)4-18-20(15,16)1 7/h1-2,5-6,8H,3-4,10H2,(H 2,11,12,14)(H2,15,16,17)/ t5-,6+,8+/m0/s1; DLMWQJIDSZFHEV-SHYZEUOFSA-N |
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)N; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO P(=O)(O)O)N; N[CH]1C[CH](O[CH]1CO[P](O)( O)=O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=CN1C2O C(C(N)C2)COP(=O)(O)O; N[C@H]1C[C@@H](O[C @@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N |
3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20527 | C43 ZINC000058631890 |
0 | C12 H20 N3 O9 P | InChI=1S/C12H20N3O9P/c1-2 1-4-5-22-10-9(16)7(6-23-2 5(18,19)20)24-11(10)15-3- 2-8(13)14-12(15)17/h2-3,7 ,9-11,16H,4-6H2,1H3,(H2,1 3,14,17)(H2,18,19,20)/t7- ,9-,10-,11-/m1/s1; XQYCHAUACFLMBW-QCNRFFRDSA-N |
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O )O[C@H]1N2C=CC(=NC2=O)N; COCCOC1C(C(OC1N 2C=CC(=NC2=O)N)COP(=O)(O)O)O; COCCO[CH]1 [CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(= NC2=O)N; COCCO[C@@H]1[C@@H]([C@H](O[C@H] 1N2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=P(O)(O )OCC2OC(N1C(=O)N=C(N)C=C1)C(OCCOC)C2O |
2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE |
| 20528 | C44 ZINC000016052610 |
2 | C33 H42 N4 O4 S | InChI=1S/C33H42N4O4S/c1-2 -34-27-20-26(21-28(22-27) 37-17-8-9-18-42(37,40)41) 33(39)36-31(19-24-11-4-3- 5-12-24)32(38)23-35-30-16 -10-14-25-13-6-7-15-29(25 )30/h3-7,11-13,15,20-22,3 0-32,34-35,38H,2,8-10,14, 16-19,23H2,1H3,(H,36,39)/ t30-,31-,32+/m0/s1; OAOKRIOFVOASEG-OWHBQTKESA-N |
CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3 ccccc3)C(CNC4CCCc5c4cccc5)O; O=S5(=O)N(c 4cc(C(=O)NC(Cc1ccccc1)C(O)CNC3c2ccccc2CC C3)cc(NCC)c4)CCCC5; CCNc1cc(cc(c1)[N@@]2 CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@ H](CN[C@H]4CCCc5c4cccc5)O; CCNc1cc(cc(c1 )C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]3CCCc 4ccccc34)N5CCCC[S]5(=O)=O; CCNc1cc(cc(c1 )C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3 CCCc4ccccc34)N5CCCC[S]5(=O)=O |
N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide |
| 20529 | C45 | 0 | C10 H16 N3 O8 P | InChI=1S/C10H16N3O8P/c1-1 9-12-8-2-3-13(10(15)11-8) 9-4-6(14)7(21-9)5-20-22(1 6,17)18/h2-3,6-7,9,14H,4- 5H2,1H3,(H,11,12,15)(H2,1 6,17,18)/t6-,7+,9+/m0/s1; GCOHQLVAXYZLMM-LKEWCRSYSA-N |
CONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O )O; CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH] (CO[P](O)(O)=O)O2; CONC1=NC(=O)N(C=C1)[C @H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; CO NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2) COP(=O)(O)O)O; O=C1N=C(NOC)C=CN1C2OC(C(O )C2)COP(=O)(O)O |
N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20530 | C46 ZINC000058638385 |
0 | C11 H16 N3 O8 P | InChI=1S/C11H16N3O8P/c15- 7-3-9(22-8(7)5-21-23(17,1 8)19)14-4-6-1-2-20-13-10( 6)12-11(14)16/h4,7-9,15H, 1-3,5H2,(H,12,13,16)(H2,1 7,18,19)/t7-,8+,9+/m0/s1; XJTHSWZLLXTCDX-DJLDLDEBSA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C =C3CCONC3=NC2=O; O=P(O)(O)OCC3OC(N1C=C2C (=NC1=O)NOCC2)CC3O; C1CONC2=NC(=O)N(C=C2 1)C3CC(C(O3)COP(=O)(O)O)O; O[CH]1C[CH](O [CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O; C 1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H] (O3)COP(=O)(O)O)O |
6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE |
| 20531 | C47 CHEMBL1231601 ZINC000003824774 |
2 | C27 H43 N3 O5 | InChI=1S/C27H43N3O5/c1-6- 7-12-29-25(33)18(2)13-23( 31)21(28)15-27(3,4)16-24( 32)30-17-20(26(34)35-5)14 -19-10-8-9-11-22(19)30/h8 -11,18,20-21,23,31H,6-7,1 2-17,28H2,1-5H3,(H,29,33) /t18-,20-,21+,23+/m1/s1; VROPGBJWKDHPPG-WQJYWUQFSA-N |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C )(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC; CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C) CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O; CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C) CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC; CCCCNC (=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1ccc c2)C(=O)OC)N)O; O=C(NCCCC)C(C)CC(O)C(N)C C(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2 |
METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE |
| 20532 | C48 DB02140 ZINC000003872096 |
1 | C22 H26 N4 O4 | InChI=1S/C22H26N4O4/c1-26 (2)22(30)18(14-16-8-4-3-5 -9-16)25-21(29)19(27)15-2 0(28)24-13-11-17-10-6-7-1 2-23-17/h3-10,12,18H,11,1 3-15H2,1-2H3,(H,24,28)(H, 25,29)/t18-/m0/s1; ZPFPZRVOBBMZMP-SFHVURJKSA-N |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC( =O)NCCc2ccccn2; CN(C)C(=O)C(Cc1ccccc1)NC (=O)C(=O)CC(=O)NCCc2ccccn2; CN(C)C(=O)[C H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn 2; O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncc cc1)Cc2ccccc2 |
N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE |
| 20533 | C49 ZINC000098208719 |
0 | C10 H15 F N3 O7 P S | InChI=1S/C10H15FN3O7PS/c1 -10(11)7(12)13-9(16)14(8( 10)23)6-2-4(15)5(21-6)3-2 0-22(17,18)19/h4-6,15H,2- 3H2,1H3,(H2,12,13,16)(H2, 17,18,19)/t4-,5+,6+,10+/m 0/s1; YTBJQSMBUHMWBV-AVAJSQPUSA-N |
[H]N=C1C(C(=S)N(C(=O)N1)C2CC(C(O2)COP(=O )(O)O)O)(C)F; C[C]1(F)C(=N)NC(=O)N([CH]2 C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=S; C[C@ @]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H] (CO[P](O)(O)=O)O2)C1=S; [H]/N=C/1\[C@@]( C(=S)N(C(=O)N1)C2C[C@@H]([C@H](O2)COP(=O )(O)O)O)(C)F; O=C1N(C(=S)C(F)(C(=[N@H])N 1)C)C2OC(C(O)C2)COP(=O)(O)O |
4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 20534 | C4A CHEMBL214368 ZINC000014955383 |
4 | C28 H33 N5 O5 | InChI=1S/C28H33N5O5/c1-2- 37-28(36)31-23(9-5-6-14-2 9)25(34)26-32-24(38-33-26 )15-18-10-12-19(13-11-18) 27(35)30-22-16-20-7-3-4-8 -21(20)17-22/h3-4,7-8,10- 13,22-23H,2,5-6,9,14-17,2 9H2,1H3,(H,30,35)(H,31,36 )/t23-/m0/s1; PWHBUXLKTXHYAP-QHCPKHFHSA-N |
CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2c cc(cc2)C(=O)NC3Cc4ccccc4C3; O=C(c1nc(on1 )Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O) OCC)CCCCN; CCOC(=O)NC(CCCCN)C(=O)c1nc(on 1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3; CCOC(= O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C( =O)NC3Cc4ccccc4C3)n1; CCOC(=O)N[CH](CCCC N)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc 4C3)n1 |
ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE |
| 20535 | C4B ZINC000039040549 |
2 | C9 H13 N3 O8 | InChI=1S/C9H13N3O8/c13-1- 2-3(14)4(15)5(16)6(20-2)1 2-8(18)10-7(17)11-9(12)19 /h2-6,13-16H,1H2,(H2,10,1 1,17,18,19)/t2-,3-,4+,5-, 6-/m1/s1; AWNGSFAGXKOIML-VFUOTHLCSA-N |
O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO; C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O 1)N2C(=O)NC(=O)NC2=O)O)O)O)O; OC[CH]1O[C H]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2 =O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@ H]1O)N2C(=O)NC(=O)NC2=O |
1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione; 1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione; 1-D-glucosyl-1,3,5-triazinane-2,4,6-trione; 1-glucosyl-1,3,5-triazinane-2,4,6-trione |
| 20536 | C4C CHEMBL1194287 DB08800 ZINC000020148995 |
0 | C16 H20 Cl N3 | InChI=1S/C16H20ClN3/c1-19 (2)11-12-20(16-5-3-4-10-1 8-16)13-14-6-8-15(17)9-7- 14/h3-10H,11-13H2,1-2H3; ICKFFNBDFNZJSX-UHFFFAOYSA-N |
CN(C)CC[N@@](Cc1ccc(cc1)Cl)c2ccccn2; Clc 1ccc(cc1)CN(c2ncccc2)CCN(C)C; CN(C)CCN(C c1ccc(cc1)Cl)c2ccccn2; CN(C)CCN(Cc1ccc(C l)cc1)c2ccccn2 |
N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine |
| 20537 | C4D | 0 | C30 H42 | InChI=1S/C30H42/c1-25(2)1 5-11-19-29(7)23-13-21-27( 5)17-9-10-18-28(6)22-14-2 4-30(8)20-12-16-26(3)4/h9 -11,13-19,21-24H,12,20H2, 1-8H3/b10-9+,19-11+,21-13 +,22-14+,27-17+,28-18+,29 -23+,30-24+; FPSYVUBUILNSRF-MQMKOTMBSA-N |
CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC =C(C)C)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=CC= CC=C(C)C=CC=C(C)C=CC=C(C)C; CC(=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; C(=[C@H]CC/C(C)=C/C=CC(\C )=C\C=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C( C)[C@H]=[C@H][C@H]=C(C)C)(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 |
4,4'-Diaponeurosporene; (4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene |
| 20538 | C4E CHEMBL1231605 DB07524 ZINC000024971313 |
4 | C13 H11 N3 | InChI=1S/C13H11N3/c1-2-5- 10(6-3-1)16-12-9-15-13-11 (12)7-4-8-14-13/h1-9,16H, (H,14,15); CQFGXDQUQWRXLE-UHFFFAOYSA-N |
c1ccc(cc1)Nc2c[nH]c3c2cccn3; [nH]1cc(Nc2 ccccc2)c3cccnc13; n1cccc2c1ncc2Nc3ccccc3 |
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine |
| 20539 | C4F CHEMBL1231606 DB07525 ZINC000024971421 |
2 | C15 H14 N2 O | InChI=1S/C15H14N2O/c1-18- 13-5-2-4-11(9-13)8-12-10- 17-15-14(12)6-3-7-16-15/h 2-7,9-10H,8H2,1H3,(H,16,1 7); GHQCCHWTDLTMJT-UHFFFAOYSA-N |
n1cccc2c1ncc2Cc3cccc(OC)c3; COc1cccc(Cc2 c[nH]c3ncccc23)c1; COc1cccc(c1)Cc2c[nH]c 3c2cccn3 |
3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine |
| 20540 | C4G | 0 | C9 H21 N5 O2 | InChI=1S/C9H21N5O2/c10-4- 2-6-14-9(12)13-5-1-3-7(11 )8(15)16/h7H,1-6,10-11H2, (H,15,16)(H3,12,13,14)/t7 -/m0/s1; SXJFFTCQBXWXAY-ZETCQYMHSA-N |
NC(C(O)=O)CCCN\C(=N)NCCCN; [H]/N=C(/NCCC [C@@H](C(=O)O)N)\NCCCN; NCCCNC(=N)NCCC[C H](N)C(O)=O; C(CC(C(=O)O)N)CNC(=N)NCCCN; NCCCNC(=N)NCCC[C@H](N)C(O)=O |
N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine |
| 20541 | C4H DB07526 ZINC000053683079 |
4 | C19 H27 N3 O3 S2 | InChI=1S/C19H27N3O3S2/c1- 22(2)17-9-5-8-16-15(17)7- 6-10-18(16)27(24,25)21-13 -4-3-12-20-19(23)11-14-26 /h5-10,21,26H,3-4,11-14H2 ,1-2H3,(H,20,23); XPCVYJATJSZGJU-UHFFFAOYSA-N |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O )CCS; O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N (C)C)CCS; CN(C)c1cccc2c1cccc2S(=O)(=O)NC CCCNC(=O)CCS |
N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE; N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE |
| 20542 | C4I | 1 | C40 H43 N5 O2 | InChI=1S/C40H43N5O2/c46-3 9(42-24-9-23-41-38-33-14- 3-5-16-36(33)43-37-17-6-4 -15-34(37)38)31-12-8-25-4 5(27-31)26-28-19-21-30(22 -20-28)40(47)44-35-18-7-1 1-29-10-1-2-13-32(29)35/h 1-3,5,7,10-11,13-14,16,18 -22,31H,4,6,8-9,12,15,17, 23-27H2,(H,41,43)(H,42,46 )(H,44,47)/t31-/m0/s1; YUEGXFMZPDSPEB-HKBQPEDESA-N |
O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN( C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67; c1cc c2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C (=O)NCCCNc5c6ccccc6nc7c5CCCC7; O=C(NCCCN c1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5cc c(cc5)C(=O)Nc6cccc7ccccc67; c1ccc2c(c1)c ccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O )NCCCNc5c6ccccc6nc7c5CCCC7 |
(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide |
| 20543 | C4J | 0 | C14 H22 N3 O11 P | InChI=1S/C14H22N3O11P/c1- 16-4-6(12(20)17(14(16)23) 3-2-7(15)13(21)22)11-10(1 9)9(18)8(28-11)5-27-29(24 ,25)26/h4,7-11,18-19H,2-3 ,5,15H2,1H3,(H,21,22)(H2, 24,25,26)/t7-,8-,9+,10+,1 1-/m0/s1; BVRIEBGMUPJSJF-DAWVFNFOSA-N |
CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[ CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1C= C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)CO P(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@@H](CO[ P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@ H](N)C(O)=O)C1=O; C=1N(C(=O)N(CCC(N)C(O) =O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C; CN1C=C(C(=O)N(C1=O)CC[C@@H](C(=O)O)N)[C @H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)O) O)O |
(5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol |
| 20544 | C4K CHEMBL3966607 |
1 | C24 H21 N3 O4 | InChI=1S/C24H21N3O4/c1-14 -4-3-5-15(8-14)9-19-17-11 -18(21(28)12-20(17)26-25- 19)24(29)27(2)16-6-7-22-2 3(10-16)31-13-30-22/h3-8, 10-12,28H,9,13H2,1-2H3,(H ,25,26); YXZVBNOPBJFEOP-UHFFFAOYSA-N |
CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O) c4ccc5OCOc5c4; Cc1cccc(c1)Cc2c3cc(c(cc3[ nH]n2)O)C(=O)N(C)c4ccc5c(c4)OCO5 |
~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide |
| 20545 | C4L | 2 | C8 H15 N O4 | InChI=1S/C8H15NO4/c1-2-3- 7(11)9-6(4-5-10)8(12)13/h 6,10H,2-5H2,1H3,(H,9,11)( H,12,13)/t6-/m0/s1; FWULQXYJOANGSS-LURJTMIESA-N |
CCCC(=O)NC(CCO)C(=O)O; O=C(NC(C(=O)O)CCO )CCC; CCCC(=O)N[C@@H](CCO)C(=O)O; CCCC(= O)N[CH](CCO)C(O)=O; CCCC(=O)N[C@@H](CCO) C(O)=O |
N-butanoyl-L-homoserine |
| 20546 | C4M CHEMBL379692 DB07527 ZINC000013681953 |
1 | C20 H28 N2 O4 S | InChI=1S/C20H28N2O4S/c1-1 3-10-19(26-4)14(2)15(3)20 (13)27(24,25)22-12-18(23) 17(21)11-16-8-6-5-7-9-16/ h5-10,17-18,22-23H,11-12, 21H2,1-4H3/t17-,18+/m0/s1; HORGTFOBJRCVMO-ZWKOTPCHSA-N |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O )[C@@H](N)Cc2ccccc2; Cc1cc(c(c(c1S(=O)(= O)NCC(C(Cc2ccccc2)N)O)C)C)OC; Cc1cc(c(c( c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C )C)OC; COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[ CH](O)[CH](N)Cc2ccccc2; O=S(=O)(c1c(cc(O C)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2 |
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE; INHIBITOR OF THROMBIN |
| 20547 | C4N CHEMBL3969362 |
1 | C24 H22 Cl N3 O2 | InChI=1S/C24H22ClN3O2/c1- 15-4-3-5-17(10-15)11-21-1 9-12-20(23(29)13-22(19)27 -26-21)24(30)28(2)14-16-6 -8-18(25)9-7-16/h3-10,12- 13,29H,11,14H2,1-2H3,(H,2 6,27); UBRJYXJWUMYXSG-UHFFFAOYSA-N |
Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N( C)Cc4ccc(cc4)Cl; CN(Cc1ccc(Cl)cc1)C(=O)c 2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O |
~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide |
| 20548 | C4O CHEMBL1797268 ZINC000001596323 |
1 | C7 H7 Cl | InChI=1S/C7H7Cl/c1-6-2-4- 7(8)5-3-6/h2-5H,1H3; NPDACUSDTOMAMK-UHFFFAOYSA-N |
Cc1ccc(Cl)cc1; Cc1ccc(cc1)Cl | 1-chloranyl-4-methyl-benzene; 1-chloro-4-methylbenzene |
| 20549 | C4P DB03984 ZINC000012504073 |
1 | C24 H29 N3 O4 S | InChI=1S/C24H29N3O4S/c28- 16-21(18-32-17-20-9-5-2-6 -10-20)25-23(29)22(15-19- 7-3-1-4-8-19)26-24(30)27- 11-13-31-14-12-27/h1-10,1 6,21-22H,11-15,17-18H2,(H ,25,29)(H,26,30)/t21-,22+ /m1/s1; MWTQNXVXPLTHJB-YADHBBJMSA-N |
O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2 )NC(=O)N3CCOCC3; O=C[C@H](CSCc1ccccc1)NC (=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3; O=C( NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3C COCC3; c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CS Cc2ccccc2)C=O)NC(=O)N3CCOCC3; c1ccc(cc1) CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC 3 |
N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE; MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE |
| 20550 | C4Q ZINC000095920901 |
0 | C18 H27 N5 | InChI=1S/C18H27N5/c1-2-4- 18-17(3-1)16(5-6-22-18)15 -23-13-11-20-9-7-19-8-10- 21-12-14-23/h1-6,19-21H,7 -15H2; ZOBKJHWKGWGMPU-UHFFFAOYSA-N |
n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3; c1ccc 2c(c1)c(ccn2)CN3CCNCCNCCNCC3; C1CNCCN(CC NCCN1)Cc2ccnc3ccccc23 |
4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline |
| 20551 | C4R | 0 | C10 H14 N O2 Rh S | InChI=1S/C10H13NO2S.Rh/c1 1-8(10(12)13)5-14-9-6-1-2 -7(9)4-3-6;/h6-9H,1-2,5,1 1H2,(H,12,13);/p+1/t6-,7+ ,8-,9+;/m0./s1; HXNBRNQPOJLSEY-NPPHLGRCSA-O |
C1C[C@H]2C3[C@@H]1C4=C2[Rh+]4S3C[C@@H](C (=O)O)N; N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3 [Rh+]14)C(O)=O; C1CC2C3C1C4=C2[Rh+]4S3CC (C(=O)O)N; N[C@@H](C[SH]1C2[C@@H]3CC[C@H ]2C4=C3[Rh+]14)C(O)=O |
(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium; (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium |
| 20552 | C4S ZINC000013517805 |
0 | C9 H14 N3 O6 P S | InChI=1S/C9H14N3O6PS/c10- 7-1-2-12(9(14)11-7)8-3-5( 13)6(20-8)4-18-19(15,16)1 7/h1-2,5-6,8,13H,3-4H2,(H 2,10,11,14)(H2,15,16,17)/ t5-,6+,8+/m0/s1; XBGBVDAACAZVPJ-SHYZEUOFSA-N |
C1C(C(SC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)C=CN1C2SC(C(O)C2)COP(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(O)=O)S2; C1[C@@H]([C@H](S[C@H]1N2C=C C(=NC2=O)N)COP(=O)(O)O)O; NC1=NC(=O)N(C= C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S 2 |
2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate) |
| 20553 | C4T CHEMBL2042857 ZINC000084706875 |
1 | C23 H20 Cl N3 O2 | InChI=1S/C23H20ClN3O2/c1- 27(14-16-7-9-17(24)10-8-1 6)23(29)19-12-18-20(11-15 -5-3-2-4-6-15)25-26-21(18 )13-22(19)28/h2-10,12-13, 28H,11,14H2,1H3,(H,25,26); CPMQCYVAAOTGPW-UHFFFAOYSA-N |
CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n [nH]c3cc2O; CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c (cc2O)[nH]nc3Cc4ccccc4 |
~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide |
| 20554 | C4U CHEMBL1797289 ZINC000001648222 |
1 | C7 H7 Cl | InChI=1S/C7H7Cl/c1-6-3-2- 4-7(8)5-6/h2-5H,1H3; OSOUNOBYRMOXQQ-UHFFFAOYSA-N |
Cc1cccc(c1)Cl; Cc1cccc(Cl)c1 | 1-chloranyl-3-methyl-benzene; 1-chloro-3-methylbenzene |
| 20555 | C4V CHEMBL4777480 ZINC000521836543 |
4 | C26 H35 N3 O3 | InChI=1S/C26H35N3O3/c1-16 (2)14-29(15-17(3)4)24-11- 8-19(21-13-22(21)25(30)31 )12-23(24)28-26(32)27-20- 9-6-18(5)7-10-20/h6-12,16 -17,21-22H,13-15H2,1-5H3, (H,30,31)(H2,27,28,32)/t2 1-,22-/m1/s1; VZYCPKLOYXSKAB-FGZHOGPDSA-N |
Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C )C)[C@H]3C[C@H]3C(=O)O; Cc1ccc(cc1)NC(=O )Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O; CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O )C3C(C(=O)O)C3)C; CC(C)CN(CC(C)C)c1ccc(c c1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O; CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)c c2)[C@H]3C[C@H]3C(O)=O |
(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid |
| 20556 | C4W ZINC000005234415 |
11 | C8 H14 N4 O5 | InChI=1S/C8H14N4O5/c1-3(1 4)10-5-7(16)6(15)4(2-13)1 7-8(5)11-12-9/h4-8,13,15- 16H,2H2,1H3,(H,10,14)/t4- ,5-,6-,7-,8-/m1/s1; CCZCDCDASZJFGK-FMDGEEDCSA-N |
CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1 N=[N+]=[N-]; CC(=O)NC1C(C(C(OC1N=[N+]=[N -])CO)O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C @H](O[C@H]1N=[N+]=[N-])CO)O)O; CC(=O)N[C @@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N =[N+]=[N-] |
1-azido-beta-N-acetyl-D-glucosamine |
| 20557 | C4X ZINC000033821241 |
0 | C9 H16 O6 | InChI=1S/C9H16O6/c10-6-4- 15-9(8(12)7(6)11)13-2-1-5 -3-14-5/h5-12H,1-4H2/t5-, 6-,7+,8-,9-/m1/s1; QVLDZEPOGBSMRP-SYHAXYEDSA-N |
C1[C@H](O1)CCO[C@H]2[C@@H]([C@H]([C@@H]( CO2)O)O)O; O[CH]1CO[CH](OCC[CH]2CO2)[CH] (O)[CH]1O; O(CCC1OC1)C2OCC(O)C(O)C2O; O[ C@@H]1CO[C@@H](OCC[C@@H]2CO2)[C@H](O)[C@ H]1O; C1C(O1)CCOC2C(C(C(CO2)O)O)O |
3,4-EPOXYBUTYL-BETA-D-XYLOSIDE |
| 20558 | C4Y CHEMBL3799575 ZINC000584905531 |
1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c21-1 7-10-8-15(9-11-17)13-22-2 0(26)23-14-19(25)24-12-4- 7-18(24)16-5-2-1-3-6-16/h 1-3,5-6,8-11,18H,4,7,12-1 4,21H2,(H2,22,23,26)/t18- /m1/s1; DBVKUBKWQMJAPI-GOSISDBHSA-N |
c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3 )N; c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc 3ccc(cc3)N; Nc1ccc(CNC(=O)NCC(=O)N2CCC[C H]2c3ccccc3)cc1; N(Cc1ccc(cc1)N)C(=O)NCC (=O)N2CCCC2c3ccccc3; Nc1ccc(CNC(=O)NCC(= O)N2CCC[C@@H]2c3ccccc3)cc1 |
1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea |
| 20559 | C4Z CHEMBL1206429 ZINC000049600074 |
1 | C27 H46 O13 | InChI=1S/C27H46O13/c1-13- 19(29)21(31)22(32)26(36-1 3)38-15-9-5-6-10-16(15)39 -27-23(33)24(20(30)18(12- 28)40-27)37-17(25(34)35)1 1-14-7-3-2-4-8-14/h13-24, 26-33H,2-12H2,1H3,(H,34,3 5)/t13-,15+,16+,17+,18+,1 9+,20-,21+,22-,23+,24-,26 -,27+/m0/s1; GNTJIZLFEURZBX-AUCBMRIBSA-N |
C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](C O)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH ]3O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H ](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C @H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H ]3O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C( C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4C CCCC4)C(=O)O)O)O)O)O; C[C@H]1[C@H]([C@H] ([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@ H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@ H](CC4CCCCC4)C(=O)O)O)O)O)O |
|
| 20560 | C50 CHEMBL1231612 ZINC000058631423 |
2 | C14 H19 Cl2 N5 O2 | InChI=1S/C14H19Cl2N5O2/c1 -14(2)20-12(17)19-13(18)2 1(14)23-8-4-7-22-10-6-3-5 -9(15)11(10)16/h3,5-6H,4, 7-8H2,1-2H3,(H4,17,18,19, 20); ZEXYNHJGHHPEOL-UHFFFAOYSA-N |
CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C; Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl ; CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2C l |
1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine |
| 20561 | C51 | 2 | C25 H25 N3 O | InChI=1S/C25H25N3O/c1-17( 25(29)28-21-12-6-18(16-26 )7-13-21)19-8-10-20(11-9- 19)22-14-15-27-24-5-3-2-4 -23(22)24/h2-7,12-15,17,1 9-20H,8-11H2,1H3,(H,28,29 )/t17-,19-,20+/m1/s1; GDSGPUWADCUKPY-RLLQIKCJSA-N |
C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4 ccc(cc4)C#N; C[CH]([CH]1CC[CH](CC1)c2ccn c3ccccc23)C(=O)Nc4ccc(cc4)C#N; C[C@H]([C @@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc 4ccc(cc4)C#N; c1(ccc(C#N)cc1)NC(C(C4CCC( c2ccnc3c2cccc3)CC4)C)=O; CC(C1CCC(CC1)c2 ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N |
(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide |
| 20562 | C52 CHEMBL504805 DB07528 ZINC000016052721 |
2 | C21 H15 F3 N4 O | InChI=1S/C21H15F3N4O/c1-1 2-7-8-28(16-4-2-3-15(10-1 6)21(22,23)24)19(29)18(12 )13-5-6-17-14(9-13)11-26- 20(25)27-17/h2-11H,1H3,(H 2,25,26,27); HXUZQEYFKAZBPX-UHFFFAOYSA-N |
CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3c cc4c(c3)cnc(n4)N; CC1=C(C(=O)N(C=C1)c2cc cc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3; FC(F)( F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3c c4)N)C |
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one |
| 20563 | C53 DB07529 |
1 | C9 H7 N3 O S | InChI=1S/C9H7N3OS/c10-9-1 2-8(13)7(14-9)5-6-3-1-2-4 -11-6/h1-5H,(H2,10,12,13) /b7-5+; LHGOQMPIWSCKBA-FNORWQNLSA-N |
N=C1NC(=O)C(S1)=Cc2ccccn2; [H]/N=C\1/NC( =O)/C(=C\c2ccccn2)/S1; N=C1NC(=O)C(\S1)= C/c2ccccn2; O=C1C(/SC(=[N@H])N1)=C\c2ncc cc2; [H]N=C1NC(=O)C(=Cc2ccccn2)S1 |
2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE |
| 20564 | C54 ZINC000013429760 |
0 | C6 H8 O2 | InChI=1S/C6H8O2/c7-6(8)5- 3-1-2-4-5/h1,3,5H,2,4H2,( H,7,8)/t5-/m0/s1; MOMBAXHNIPLMSI-YFKPBYRVSA-N |
OC(=O)[CH]1CCC=C1; OC(=O)[C@@H]1CCC=C1; C1C[C@H](C=C1)C(=O)O; C1CC(C=C1)C(=O)O; O=C(O)C1C=CCC1 |
(1R)-cyclopent-2-ene-1-carboxylic acid |
| 20565 | C55 | 0 | C8 H11 N3 O7 | InChI=1S/C8H11N3O7/c12-5( 9-2-7(14)15)1-11-18-4-6(1 3)10-3-8(16)17/h1H,2-4H2, (H,9,12)(H,10,13)(H,14,15 )(H,16,17)/b11-1+; XMSCOUQNHLJSRL-QQDOKKFESA-N |
C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O; OC(=O )CNC(=O)CO/N=C/C(=O)NCC(O)=O; O=C(CO/N=C /C(=O)NCC(=O)O)NCC(=O)O; OC(=O)CNC(=O)CO N=CC(=O)NCC(O)=O |
(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid |
| 20566 | C56 ZINC000004859580 |
5 | C17 H26 N4 O4 | InChI=1S/C17H26N4O4/c1-5- 20-8-6-7-12(20)11-18-17(2 2)13-9-15(21(23)24)14(19( 2)3)10-16(13)25-4/h9-10,1 2H,5-8,11H2,1-4H3,(H,18,2 2)/t12-/m1/s1; AFNPLUMDSLEAPD-GFCCVEGCSA-N |
CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N +]([O-])=O; [O-][N+](=O)c1cc(c(OC)cc1N(C )C)C(=O)NCC2N(CC)CCC2; CCN1CCC[C@@H]1CNC (=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O; CCN 1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O) [O-]; CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC) N(C)C)[N+](=O)[O-] |
4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE |
| 20567 | C57 ZINC000004859582 |
4 | C17 H26 N4 O4 | InChI=1S/C17H26N4O4/c1-5- 20-8-6-7-12(20)11-18-17(2 2)13-9-15(21(23)24)14(19( 2)3)10-16(13)25-4/h9-10,1 2H,5-8,11H2,1-4H3,(H,18,2 2)/t12-/m0/s1; AFNPLUMDSLEAPD-LBPRGKRZSA-N |
CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[ N+](=O)[O-]; CCN1CCC[CH]1CNC(=O)c2cc(c(c c2OC)N(C)C)[N+]([O-])=O; [O-][N+](=O)c1c c(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2; CCN1 CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]( [O-])=O; CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N( C)C)[N+](=O)[O-] |
4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE |
| 20568 | C58 CHEMBL3732675 |
3 | C24 H25 N5 S | InChI=1S/C24H25N5S/c25-18 (14-16-6-2-1-3-7-16)15-27 -23-21-19-8-4-5-9-20(19)3 0-24(21)29-22(28-23)17-10 -12-26-13-11-17/h1-3,6-7, 10-13,18H,4-5,8-9,14-15,2 5H2,(H,27,28,29)/t18-/m0/ s1; NRHASZRDWOUMFD-SFHVURJKSA-N |
c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5c cncc5)CCCC4)N; N[CH](CNc1nc(nc2sc3CCCCc3 c12)c4ccncc4)Cc5ccccc5; N[C@H](CNc1nc(nc 2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5; n1ccc( cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5cccc c5; c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5cc ncc5)CCCC4)N |
(2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine |
| 20569 | C5A CHEMBL29726 ZINC000001641373 |
2 | C7 H11 N O4 | InChI=1S/C7H11NO4/c8-7(6( 11)12)2-1-4(3-7)5(9)10/h4 H,1-3,8H2,(H,9,10)(H,11,1 2)/t4-,7-/m0/s1; YFYNOWXBIBKGHB-FFWSUHOLSA-N |
N[C@]1(CC[C@@H](C1)C(O)=O)C(O)=O; C1CC(C C1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O) =O)C(O)=O; C1C[C@](C[C@H]1C(=O)O)(C(=O)O )N; O=C(O)C1(N)CC(C(=O)O)CC1 |
(1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid; 1S,3S-ACPD |
| 20570 | C5B CHEMBL34453 ZINC000002004213 |
3 | C7 H11 N O4 | InChI=1S/C7H11NO4/c8-7(6( 11)12)2-1-4(3-7)5(9)10/h4 H,1-3,8H2,(H,9,10)(H,11,1 2)/t4-,7+/m1/s1; YFYNOWXBIBKGHB-FBCQKBJTSA-N |
C1CC(CC1C(=O)O)(C(=O)O)N; C1C[C@](C[C@@H ]1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O) =O)C(O)=O; O=C(O)C1(N)CC(C(=O)O)CC1; N[C @]1(CC[C@H](C1)C(O)=O)C(O)=O |
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID; 1S,3R-ACPD |
| 20571 | C5C ZINC000033622264 |
0 | C8 H15 N O2 S2 | InChI=1S/C8H15NO2S2/c9-7( 8(10)11)5-12-13-6-3-1-2-4 -6/h6-7H,1-5,9H2,(H,10,11 )/t7-/m0/s1; YZTTYCHSXMGEER-ZETCQYMHSA-N |
C1CCC(C1)SSC[C@@H](C(=O)O)N; O=C(O)C(N)C SSC1CCCC1; N[C@@H](CSSC1CCCC1)C(O)=O; C1 CCC(C1)SSCC(C(=O)O)N; N[CH](CSSC1CCCC1)C (O)=O |
S-CYCLOPENTYL THIOCYSTEINE |
| 20572 | C5D DB07530 ZINC000038911928 |
1 | C24 H32 F6 O3 | InChI=1S/C24H32F6O3/c1-20 (2)17(8-6-7-16-13-18(31)1 5-19(32)14-16)9-12-21(20, 3)10-4-5-11-22(33,23(25,2 6)27)24(28,29)30/h6-8,17- 19,31-33H,4,9-10,12-15H2, 1-3H3/b8-6+/t17-,18-,19-, 21+/m1/s1; PCHUQQNKOFNVDU-OSXMSNBXSA-N |
CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C( F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O) C; CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F) (F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H] (O)C2; FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C =C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F; CC1(C( CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC= C2CC(CC(C2)O)O)C; CC1(C)[CH](CC[C]1(C)CC C#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O )C[CH](O)C2 |
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol |
| 20573 | C5E CHEMBL497939 DB09028 ZINC000001599730 |
8 | C11 H14 N2 O | InChI=1S/C11H14N2O/c14-11 -3-1-2-10-9-4-8(5-12-6-9) 7-13(10)11/h1-3,8-9,12H,4 -7H2/t8-,9+/m0/s1; ANJTVLIZGCUXLD-DTWKUNHWSA-N |
C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2; O=C1 C=CC=C2N1CC3CNCC2C3; O=C1C=CC=C2[CH]3CNC [CH](C3)CN12; C1C2CNCC1C3=CC=CC(=O)N3C2; O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 |
(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE; CYTISINE |
| 20574 | C5F CHEMBL1317234 ZINC000002005072 |
6 | C13 H14 Cl2 O3 | InChI=1S/C13H14Cl2O3/c1-1 2(2,11(16)17)18-9-5-3-8(4 -6-9)10-7-13(10,14)15/h3- 6,10H,7H2,1-2H3,(H,16,17) /t10-/m0/s1; KPSRODZRAIWAKH-JTQLQIEISA-N |
CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O; CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O ; C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C) C; CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl; CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl |
2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid |
| 20575 | C5G CHEMBL227515 ZINC000008216041 |
1 | C15 H25 N3 O16 P2 | InChI=1S/C15H25N3O16P2/c1 6-7-1-2-18(15(25)17-7)13- 11(23)9(21)6(31-13)4-30-3 5(26,27)34-36(28,29)33-14 -12(24)10(22)8(20)5(3-19) 32-14/h1-2,5-6,8-14,19-24 H,3-4H2,(H,26,27)(H,28,29 )(H2,16,17,25)/t5-,6-,8-, 9-,10+,11-,12-,13-,14-/m1 /s1; CGPHZDRCVSLMCF-JZMIEXBBSA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O) (=O)O[P@@](O)(=O)O[C@H]3O[C@H](CO)[C@@H] (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; NC1 =NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH ]3O)[CH](O)[CH]2O; O=P(OC1OC(C(O)C(O)C1O )CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=NC2=O)N)C (O)C3O; C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP( =O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O) O; C1=CN(C(=O)N=C1N)[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)O )O)O |
[CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID ESTER |
| 20576 | C5H | 2 | C27 H43 F3 O13 | InChI=1S/C27H43F3O13/c28- 27(29,30)23-19(34)18(33)2 0(35)25(43-23)40-13-8-4-5 -9-14(13)41-26-21(36)22(1 7(32)16(11-31)42-26)39-15 (24(37)38)10-12-6-2-1-3-7 -12/h12-23,25-26,31-36H,1 -11H2,(H,37,38)/t13-,14-, 15+,16-,17+,18-,19+,20+,2 1-,22+,23-,25-,26-/m1/s1; OYWZGUHJADSZQK-NGNDWVCUSA-N |
C1CCC(CC1)C[C@@H](C(=O)O)O[C@H]2[C@H]([C @H](O[C@H]([C@@H]2O)O[C@@H]3CCCC[C@H]3O[ C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)( F)F)O)O)O)CO)O; OC[CH]1O[CH](O[CH]2CCCC[ CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F )(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O )[CH]1O; OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@ H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@ H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4 CCCCC4)C(O)=O)[C@H]1O; C1CCC(CC1)CC(C(=O )O)OC2C(C(OC(C2O)OC3CCCCC3OC4C(C(C(C(O4) C(F)(F)F)O)O)O)CO)O |
|
| 20577 | C5I CHEMBL2392500 ZINC000095920658 |
2 | C15 H15 N7 O | InChI=1S/C15H15N7O/c16-5- 3-13(23)21-7-1-2-10(9-21) 22-14-11-4-6-17-15(11)18- 8-12(14)19-20-22/h4,6,8,1 0H,1-3,7,9H2,(H,17,18)/t1 0-/m1/s1; COGIAVJREKAVDL-SNVBAGLBSA-N |
c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC #N; c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C 4)C(=O)CC#N; O=C(CC#N)N1CCC[C@H](C1)n2nn c3cnc4[nH]ccc4c23; N#CCC(=O)N4CCCC(n3nnc 2cnc1nccc1c23)C4; O=C(CC#N)N1CCC[CH](C1) n2nnc3cnc4[nH]ccc4c23 |
3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile |
| 20578 | C5J CHEMBL1889026 ZINC000003875757 |
14 | C2 H5 N3 O2 | InChI=1S/C2H5N3O2/c3-1(6) 5-2(4)7/h(H5,3,4,5,6,7); OHJMTUPIZMNBFR-UHFFFAOYSA-N |
C(=O)(N)NC(=O)N; NC(=O)NC(N)=O; C(NC(N)= O)(=O)N |
dicarbonimidic diamide |
| 20579 | C5K | 1 | C28 H45 F3 O13 | InChI=1S/C28H45F3O13/c1-1 2-6-5-9-14(22(12)43-26-20 (36)18(34)19(35)24(44-26) 28(29,30)31)41-27-21(37)2 3(17(33)16(11-32)42-27)40 -15(25(38)39)10-13-7-3-2- 4-8-13/h12-24,26-27,32-37 H,2-11H2,1H3,(H,38,39)/t1 2-,14+,15-,16+,17-,18+,19 -,20-,21+,22+,23-,24+,26+ ,27+/m0/s1; JDXQMUQQSZVOLW-RNHQIZETSA-N |
C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H] (O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2 O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H]( O)[C@@H]4O)C(F)(F)F; CC1CCCC(C1OC2C(C(C( C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)O C(CC4CCCCC4)C(=O)O)O; C[C@H]1CCC[C@H]([C @@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O 2)C(F)(F)F)O)O)O)O[C@H]3[C@@H]([C@H]([C@ H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O) O)O; C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O )[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH] 1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F )F |
(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid |
| 20580 | C5L ZINC000098208720 |
0 | C13 H22 N3 O9 P | InChI=1S/C13H22N3O9P/c1-7 -5-16(13(18)15-11(7)14)12 -10(23-4-3-22-2)9(17)8(25 -12)6-24-26(19,20)21/h5,8 -10,12,17H,3-4,6H2,1-2H3, (H2,14,15,18)(H2,19,20,21 )/t8-,9-,10-,12-/m1/s1; RRWZBUGVTSQGAI-DNRKLUKYSA-N |
COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH ]1N2C=C(C)C(=NC2=O)N; COCCO[C@@H]1[C@H]( O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C( =NC2=O)N; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)C OP(=O)(O)O)O)OCCOC; CC1=CN(C(=O)N=C1N)[C @H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O )OCCOC; O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(= C1)C)C(OCCOC)C2O |
2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate) |
| 20581 | C5M CHEMBL201856 ZINC000013681956 |
1 | C27 H33 Cl N2 O4 S | InChI=1S/C27H33ClN2O4S/c1 -18-13-26(34-4)19(2)20(3) 27(18)35(32,33)30-17-25(3 1)24(15-21-9-6-5-7-10-21) 29-16-22-11-8-12-23(28)14 -22/h5-14,24-25,29-31H,15 -17H2,1-4H3/t24-,25+/m0/s 1; NMWFFNHLGKDPOV-LOSJGSFVSA-N |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[ CH](Cc2ccccc2)NCc3cccc(Cl)c3; COc1cc(C)c (c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2 ccccc2)NCc3cccc(Cl)c3; Cc1cc(c(c(c1S(=O) (=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C )OC; Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(= O)(=O)c3c(cc(OC)c(c3C)C)C; Cc1cc(c(c(c1S (=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc (c3)Cl)O)C)C)OC |
N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE |
| 20582 | C5N CHEMBL4757879 |
2 | C33 H40 N8 O2 | InChI=1S/C33H40N8O2/c1-6- 21-9-8-10-22(7-2)28(21)36 -32(42)30-25-13-11-23-20- 34-33(37-29(23)31(25)40(4 )38-30)35-26-14-12-24(19- 27(26)43-5)41-17-15-39(3) 16-18-41/h8-10,12,14,19-2 0H,6-7,11,13,15-18H2,1-5H 3,(H,36,42)(H,34,35,37); DHKBTAOKHPQHKT-UHFFFAOYSA-N |
CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(N c5ccc(cc5OC)N6CCN(C)CC6)nc34; CCc1cccc(c 1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(c c5OC)N6CCN(CC6)C)CC3)CC |
~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide |
| 20583 | C5O CHEMBL1377077 ZINC000001693579 |
1 | C7 H7 Br | InChI=1S/C7H7Br/c1-6-2-4- 7(8)5-3-6/h2-5H,1H3; ZBTMRBYMKUEVEU-UHFFFAOYSA-N |
Cc1ccc(cc1)Br; Cc1ccc(Br)cc1 | 1-bromanyl-4-methyl-benzene; 1-bromo-4-methylbenzene |
| 20584 | C5P CHEMBL307679 DB03403 ZINC000003861744 |
252 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; IERHLVCPSMICTF-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)= O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C( C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[ C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C= CN1C2OC(C(O)C2O)COP(=O)(O)O |
CYTIDINE-5'-MONOPHOSPHATE |
| 20585 | C5Q ZINC000095920900 |
6 | C17 H13 N O4 | InChI=1S/C17H13NO4/c19-17 (20)15-10(5-6-14-16(15)22 -9-21-14)7-11-8-18-13-4-2 -1-3-12(11)13/h1-6,8,18H, 7,9H2,(H,19,20); AKNDWQUYZFSAIW-UHFFFAOYSA-N |
OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14; O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4; c1c cc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4 |
5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid |
| 20586 | C5R | 2 | C31 H38 N2 O3 | InChI=1S/C31H38N2O3/c1-19 (2)20-10-12-24-21(16-20)1 1-13-27-30(24,3)14-7-15-3 1(27,4)29(36)33-26(28(34) 35)17-22-18-32-25-9-6-5-8 -23(22)25/h5-6,8-10,12,16 ,18-19,26-27,32H,7,11,13- 15,17H2,1-4H3,(H,33,36)(H ,34,35)/t26-,27+,30+,31+/ m0/s1; WYAQKAIGBDDJPR-QKOWHPQASA-N |
CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)NC(C c4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1ccc2c( c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)N[C@ @H](Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1c cc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH]( Cc4c[nH]c5ccccc45)C(O)=O)c1; CC(C)c1ccc2 c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@ H](Cc4c[nH]c5ccccc45)C(O)=O)c1 |
(2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid; N-Dehydroabietoyl-L-Tryptophan |
| 20587 | C5S ZINC000004544818 |
2 | C5 H7 N O5 | InChI=1S/C5H7NO5/c7-2-6-3 (5(10)11)1-4(8)9/h2-3H,1H 2,(H,6,7)(H,8,9)(H,10,11) /t3-/m1/s1; MQUUQXIFCBBFDP-GSVOUGTGSA-N |
OC(=O)C[C@@H](NC=O)C(O)=O; C(C(=O)O)C(C( O)=O)NC=O; C([C@H](C(=O)O)NC=O)C(=O)O; C (C(C(=O)O)NC=O)C(=O)O; OC(=O)C[CH](NC=O) C(O)=O |
N-formyl-D-aspartic acid |
| 20588 | C5U CHEMBL193 DB01115 ZINC000085205448 |
1 | C17 H18 N2 O6 | InChI=1S/C17H18N2O6/c1-9- 13(16(20)24-3)15(14(10(2) 18-9)17(21)25-4)11-7-5-6- 8-12(11)19(22)23/h5-8,15, 18H,1-4H3; HYIMSNHJOBLJNT-UHFFFAOYSA-N |
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)= O)C(=O)OC; COC(=O)C1=C(C)NC(=C(C1c2ccccc 2[N](=O)=O)C(=O)OC)C |
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 20589 | C5V CHEMBL4205098 |
3 | C24 H19 N3 O3 | InChI=1S/C24H19N3O3/c28-2 2(21-12-20(21)16-4-3-11-2 5-13-16)26-17-9-7-15(8-10 -17)14-27-23(29)18-5-1-2- 6-19(18)24(27)30/h1-11,13 ,20-21H,12,14H2,(H,26,28) /t20-,21+/m1/s1; ZFFWKXDUNGUFER-RTWAWAEBSA-N |
O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H ]4C[C@@H]4c5cccnc5; c1ccc2c(c1)C(=O)N(C2 =O)Cc3ccc(cc3)NC(=O)[C@H]4C[C@@H]4c5cccn c5; O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1) [CH]4C[CH]4c5cccnc5; c1ccc2c(c1)C(=O)N(C 2=O)Cc3ccc(cc3)NC(=O)C4CC4c5cccnc5; C(c3 ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O )cccc5)=O |
(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
| 20590 | C5W | 1 | C25 H28 N6 O4 | InChI=1S/C25H28N6O4/c1-15 (2)31-6-4-30(5-7-31)14-18 -12-27-24(35-18)19-8-16(1 0-22-21(19)13-28-29-22)17 -9-20(25(32)33)23(34-3)26 -11-17/h8-13,15H,4-7,14H2 ,1-3H3,(H,28,29)(H,32,33); CPVGTJFGSVAPTE-UHFFFAOYSA-N |
COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc (CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)Cc 2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC) C(=O)O |
2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid |
| 20591 | C5X ZINC000033821242 |
1 | C10 H18 O6 | InChI=1S/C10H18O6/c11-7-5 -16-10(9(13)8(7)12)14-3-1 -2-6-4-15-6/h6-13H,1-5H2/ t6-,7-,8+,9-,10-/m1/s1; DMNHSULDBMDHLY-HOTMZDKISA-N |
O(CCCC1OC1)C2OCC(O)C(O)C2O; C1[C@H](O1)C CCO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O; O[C@@H]1CO[C@@H](OCCC[C@@H]2CO2)[C@H](O) [C@H]1O; O[CH]1CO[CH](OCCC[CH]2CO2)[CH]( O)[CH]1O; C1C(O1)CCCOC2C(C(C(CO2)O)O)O |
3-[(2R)-oxiran-2-yl]propyl beta-D-xylopyranoside; 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE; 3-[(2R)-oxiran-2-yl]propyl beta-D-xyloside; 3-[(2R)-oxiran-2-yl]propyl D-xyloside; 3-[(2R)-oxiran-2-yl]propyl xyloside |
| 20592 | C5Y | 1 | C18 H28 N5 O8 P | InChI=1S/C18H28N5O8P/c1-2 -3-4-5-6-7-12(24)31-32(27 ,28)29-8-11-14(25)15(26)1 8(30-11)23-10-22-13-16(19 )20-9-21-17(13)23/h9-11,1 4-15,18,25-26H,2-8H2,1H3, (H,27,28)(H2,19,20,21)/t1 1-,14-,15-,18-/m1/s1; AJYSFZDSJUTHRW-XKLVTHTNSA-N |
CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C @H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCC C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3 N)O)O; CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; C CCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncn c32)C(O)C1O; CCCCCCCC(=O)O[P](O)(=O)OC[C H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine |
| 20593 | C5Z | 1 | C26 H30 N6 O4 | InChI=1S/C26H30N6O4/c1-16 (2)32-7-5-31(6-8-32)15-19 -13-28-25(36-19)20-9-17(1 1-23-22(20)14-29-30-23)18 -10-21(26(33)35-4)24(34-3 )27-12-18/h9-14,16H,5-8,1 5H2,1-4H3,(H,29,30); RKURWVGLSOZAMD-UHFFFAOYSA-N |
COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4o c(CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)C c2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC )C(=O)OC |
methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate |
| 20594 | C60 CHEMBL293196 ZINC000003917787 |
1 | C39 H63 N5 O6 S | InChI=1S/C39H63N5O6S/c1-7 -8-19-41-37(47)32(27(2)3) 23-35(45)33(21-29-17-13-1 0-14-18-29)43-38(48)34(22 -31-24-40-26-42-31)44-36( 46)30(20-28-15-11-9-12-16 -28)25-51(49,50)39(4,5)6/ h9,11-12,15-16,24,26-27,2 9-30,32-35,45H,7-8,10,13- 14,17-23,25H2,1-6H3,(H,40 ,42)(H,41,47)(H,43,48)(H, 44,46)/t30-,32+,33+,34+,3 5+/m1/s1; GGKXIITZBSPCQP-IZIWAXSGSA-N |
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC 1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc 3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C; CCCC NC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O) [CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[ S](=O)(=O)C(C)(C)C)C(C)C; CCCCNC(=O)C(CC (C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C (Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C |
[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE |
| 20595 | C61 CHEMBL562634 ZINC000004393139 |
2 | C27 H48 N2 O5 | InChI=1S/C27H48N2O5/c1-7- 8-12-29-27(31)20(4)15-24( 30)23(28)18-22(19(2)3)16- 21-10-11-25(33-6)26(17-21 )34-14-9-13-32-5/h10-11,1 7,19-20,22-24,30H,7-9,12- 16,18,28H2,1-6H3,(H,29,31 )/t20-,22+,23+,24+/m1/s1; HMXUWQWZWZLSAO-KAMZKSLDSA-N |
CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC )OC)C(C)C)N)O; O=C(NCCCC)C(C)CC(O)C(N)CC (C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CCCCNC(=O) [CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c( OCCCOC)c1)C(C)C; CCCCNC(=O)[C@H](C)C[C@@ H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C( C)C)N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@ H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C |
(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE |
| 20596 | C62 CHEMBL232148 DB07531 |
1 | C14 H10 N2 O5 S2 | InChI=1S/C14H10N2O5S2/c15 -23(19,20)10-4-1-8(2-5-10 )11-6-3-9(21-11)7-12-13(1 7)16-14(18)22-12/h1-7H,(H 2,15,19,20)(H,16,17,18)/b 12-7-; JNPRTUHVCHGFHJ-GHXNOFRVSA-N |
c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)S(=O )(=O)N; c1cc(ccc1c2ccc(o2)\C=C/3\C(=O)NC (=O)S3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1 )c2oc(cc2)C=C3SC(=O)NC3=O; N[S](=O)(=O)c 1ccc(cc1)c2oc(cc2)\C=C3/SC(=O)NC3=O; O=C 1C(\SC(=O)N1)=C\c3oc(c2ccc(cc2)S(=O)(=O) N)cc3 |
4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE |
| 20597 | C63 ZINC000098208725 |
1 | C20 H43 O5 P | InChI=1S/C20H43O5P/c1-4-7 -10-12-15-23-18-20(24-16- 13-11-8-5-2)19-25-26(21,2 2)17-14-9-6-3/h20H,4-19H2 ,1-3H3,(H,21,22)/t20-/m1/ s1; PSVODCVMDBUUJZ-HXUWFJFHSA-N |
O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC; CCCCC COC[CH](CO[P](O)(=O)CCCCC)OCCCCCC; CCCCC COC[C@H](COP(=O)(CCCCC)O)OCCCCCC; CCCCCC OCC(COP(=O)(CCCCC)O)OCCCCCC; CCCCCCOC[C@ H](CO[P](O)(=O)CCCCC)OCCCCCC |
(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate |
| 20598 | C64 CHEMBL1231618 ZINC000058632604 |
6 | C18 H13 Br N4 O S | InChI=1S/C18H13BrN4OS/c19 -12-5-7-13(8-6-12)21-16(2 4)11-23-15-4-2-1-3-14(15) 22-17(23)18-20-9-10-25-18 /h1-10H,11H2,(H,21,24); GUHIASUSWSGRHY-UHFFFAOYSA-N |
Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1; c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4n ccs4 |
N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide |
| 20599 | C65 ZINC000584905532 |
4 | C15 H13 N3 O2 | InChI=1S/C15H13N3O2/c19-1 5(18-20)11-8-12-6-9-14(10 -7-12)17-16-13-4-2-1-3-5- 13/h1-11,20H,(H,18,19)/b1 1-8+,17-16+; FBLBOLZQIKQUIK-USZUYCLASA-N |
c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO; c 1cccc(c1)\N=N\c2ccc(cc2)\C=C\C(NO)=O; c1 ccc(cc1)N=Nc2ccc(cc2)C=CC(=O)NO; ONC(=O) C=Cc1ccc(cc1)N=Nc2ccccc2; ONC(=O)/C=C/c1 ccc(cc1)N=Nc2ccccc2 |
(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide |
| 20600 | C66 ZINC000033821243 |
0 | C14 H24 N6 O4 | InChI=1S/C14H24N6O4/c15-5 -2-1-3-10(13(22)23)20(8-6 -16)12(21)9-19-7-4-11(17) 18-14(19)24/h4,7,10H,1-3, 5-6,8-9,15-16H2,(H,22,23) (H2,17,18,24)/t10-/m1/s1; VSVRCXCSVDYVFE-SNVBAGLBSA-N |
O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN) N; C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CC CCN)C(=O)O; NCCCC[C@@H](N(CCN)C(=O)CN1C= CC(=NC1=O)N)C(O)=O; C1=CN(C(=O)N=C1N)CC( =O)N(CCN)C(CCCCN)C(=O)O; NCCCC[CH](N(CCN )C(=O)CN1C=CC(=NC1=O)N)C(O)=O |
2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE |