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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 20601 | C67 | 0 | C9 H18 N4 O4 | InChI=1S/C9H18N4O4/c10-6( 8(16)17)2-1-4-12-9(11)13- 5-3-7(14)15/h6H,1-5,10H2, (H,14,15)(H,16,17)(H3,11, 12,13)/t6-/m0/s1; SGNRWCNMYREATQ-LURJTMIESA-N |
N[CH](CCCNC(=N)NCCC(O)=O)C(O)=O; [H]/N=C (\NCCC[C@@H](C(=O)O)N)/NCCC(=O)O; N[C@@H ](CCCNC(=N)NCCC(O)=O)C(O)=O; C(CC(C(=O)O )N)CNC(=N)NCCC(=O)O; NC(C(=O)O)CCCN\C(=N )NCCC(O)=O |
N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine |
| 20602 | C68 CHEMBL4541841 |
1 | C12 H19 N O8 | InChI=1S/C12H19NO8/c1-6(2 )5-8(11(18)19)21-12(20)13 -7(10(16)17)3-4-9(14)15/h 6-8H,3-5H2,1-2H3,(H,13,20 )(H,14,15)(H,16,17)(H,18, 19)/t7-,8-/m0/s1; GCAXQXOSZUNUBK-YUMQZZPRSA-N |
CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C (O)=O; CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O) C(=O)O; CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H ](CCC(=O)O)C(=O)O; CC(C)C[C@H](OC(=O)N[C @@H](CCC(O)=O)C(O)=O)C(O)=O |
(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid |
| 20603 | C69 ZINC000002949542 |
2 | C17 H16 Br N O3 S | InChI=1S/C17H16BrNO3S/c1- 21-13-6-7-14(15(9-13)22-2 )19-16(20)10-23-17(19)11- 4-3-5-12(18)8-11/h3-9,17H ,10H2,1-2H3/t17-/m0/s1; MVWNPZYLNLATCH-KRWDZBQOSA-N |
COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br; COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC )c1; COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3c ccc(c3)Br; COc1ccc(N2[C@@H](SCC2=O)c3ccc c(Br)c3)c(OC)c1; O=C2N(c1c(OC)cc(OC)cc1) C(SC2)c3cccc(Br)c3 |
(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one |
| 20604 | C6A ZINC000098208726 |
1 | C29 H38 F2 N2 O3 | InChI=1S/C29H38F2N2O3/c1- 17(34)33-25(12-19-9-21(30 )13-22(31)10-19)26(35)16- 32-24-14-28(20-6-7-20)36- 27-8-5-18(11-23(24)27)15- 29(2,3)4/h5,8-11,13,20,24 -26,28,32,35H,6-7,12,14-1 6H2,1-4H3,(H,33,34)/t24-, 25-,26+,28+/m0/s1; IBLLHMQPQAMFLM-WDTRASESSA-N |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN [C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC 4; CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]( CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4 CC4)O; CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC (Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O; CC(=O)N[ CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH]( Oc3ccc(CC(C)(C)C)cc23)C4CC4; Fc1cc(cc(F) c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)cc c(c4)CC(C)(C)C |
N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
| 20605 | C6B ZINC000004535605 |
1 | 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-/m0/s1; UOOOPKANIPLQPU-IHBLQFBFSA-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; NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO) [C@@H](O[P](O)(O)=O)[C@H]2O; 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)[CH]2O |
[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate |
| 20606 | C6C ZINC000033625807 |
0 | C9 H17 N O2 S2 | InChI=1S/C9H17NO2S2/c10-8 (9(11)12)6-13-14-7-4-2-1- 3-5-7/h7-8H,1-6,10H2,(H,1 1,12)/t8-/m0/s1; DYOSZCUUPLADPV-QMMMGPOBSA-N |
O=C(O)C(N)CSSC1CCCCC1; C1CCC(CC1)SSCC(C( =O)O)N; C1CCC(CC1)SSC[C@@H](C(=O)O)N; N[ CH](CSSC1CCCCC1)C(O)=O; N[C@@H](CSSC1CCC CC1)C(O)=O |
S-CYCLOHEXYL THIOCYSTEINE |
| 20607 | C6D | 0 | C9 H20 N4 O3 | InChI=1S/C9H20N4O3/c10-7( 8(15)16)3-1-4-12-9(11)13- 5-2-6-14/h7,14H,1-6,10H2, (H,15,16)(H3,11,12,13)/t7 -/m0/s1; YCHONDWDFOKMRR-ZETCQYMHSA-N |
C(CC(C(=O)O)N)CNC(=N)NCCCO; N[CH](CCCNC( =N)NCCCO)C(O)=O; N[C@@H](CCCNC(=N)NCCCO) C(O)=O; NC(C(=O)O)CCCN\C(=N)NCCCO; [H]/N =C(\NCCC[C@@H](C(=O)O)N)/NCCCO |
N~5~-[N-(3-hydroxypropyl)carbamimidoyl]-L-ornithine |
| 20608 | C6F CHEMBL3301622 DB12141 ZINC000113476229 |
2 | C29 H44 N8 O3 | InChI=1S/C29H44N8O3/c1-4- 23-28(31-20-9-17-40-18-10 -20)34-29(26(33-23)27(30) 38)32-21-5-6-24(25(19-21) 39-3)37-11-7-22(8-12-37)3 6-15-13-35(2)14-16-36/h5- 6,19-20,22H,4,7-18H2,1-3H 3,(H2,30,38)(H2,31,32,34); GYQYAJJFPNQOOW-UHFFFAOYSA-N |
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C )CC4)c(OC)c2)nc1NC5CCOCC5; CCc1c(nc(c(n1 )C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(C C4)C)NC5CCOCC5 |
6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide; gilteritinib |
| 20609 | C6G ZINC000098208727 |
0 | C12 H16 N5 O9 P | InChI=1S/C12H16N5O9P/c13- 12-15-10-9(11(16-12)24-3- 8(19)20)14-4-17(10)7-1-5( 18)6(26-7)2-25-27(21,22)2 3/h4-7,18H,1-3H2,(H,19,20 )(H2,13,15,16)(H2,21,22,2 3)/t5-,6+,7+/m0/s1; HZVGFAJHLDXTMX-RRKCRQDMSA-N |
Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](C O[P](O)(O)=O)O3)c2n1; O=C(O)COc3nc(nc1c3 ncn1C2OC(C(O)C2)COP(=O)(O)O)N; Nc1nc(OCC (O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P]( O)(O)=O)O3)c2n1; c1nc2c(n1C3CC(C(O3)COP( =O)(O)O)O)nc(nc2OCC(=O)O)N; c1nc2c(n1[C@ H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2 OCC(=O)O)N |
6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine |
| 20610 | C6H CHEMBL4537101 |
2 | C24 H33 Cl N2 O2 | InChI=1S/C24H33ClN2O2/c1- 29-24-19-9-12-26-23(19)21 (25)15-20(24)22(28)8-7-17 -10-13-27(14-11-17)16-18- 5-3-2-4-6-18/h9,12,15,17- 18,26H,2-8,10-11,13-14,16 H2,1H3; DUUYHLUSDHATNS-UHFFFAOYSA-N |
COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3 )CC4CCCCC4; COc1c2cc[nH]c2c(cc1C(=O)CCC3 CCN(CC3)CC4CCCCC4)Cl |
1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one; MR28926 |
| 20611 | C6I | 1 | C13 H16 F N3 O | InChI=1S/C13H16FN3O/c14-1 2-11-8(6-10(15)16-12)7-17 (13(11)18)9-4-2-1-3-5-9/h 6,9H,1-5,7H2,(H2,15,16); SMGICYCLIWZBPC-UHFFFAOYSA-N |
Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1; c1c2c(c (nc1N)F)C(=O)N(C2)C3CCCCC3 |
6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one |
| 20612 | C6J | 6 | C8 H14 N O6 P2 | InChI=1S/C8H13NO6P2/c1-9- 5-3-2-4-7(9)6-8(16(10,11) 12)17(13,14)15/h2-5,8H,6H 2,1H3,(H3-,10,11,12,13,14 ,15)/p+1; DNSXFQJOCNECTD-UHFFFAOYSA-O |
C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O; C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O; O=P( O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O |
2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
| 20613 | C6K CHEMBL4526050 |
2 | C24 H27 Cl N2 O2 | InChI=1S/C24H27ClN2O2/c1- 29-24-19-9-12-26-23(19)21 (25)15-20(24)22(28)8-7-17 -10-13-27(14-11-17)16-18- 5-3-2-4-6-18/h2-6,9,12,15 ,17,26H,7-8,10-11,13-14,1 6H2,1H3; BXNNACCQTQBSOO-UHFFFAOYSA-N |
COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4c cccc4)Cl; COc1c(cc(Cl)c2[nH]ccc12)C(=O)C CC3CCN(CC3)Cc4ccccc4 |
1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one |
| 20614 | C6L DB07532 |
6 | C10 H19 N O4 | InChI=1S/C10H19NO4/c1-2-3 -4-5-9(13)11-8(6-7-12)10( 14)15/h8,12H,2-7H2,1H3,(H ,11,13)(H,14,15)/t8-/m0/s 1; BJLILZXVIKTHKQ-QMMMGPOBSA-N |
CCCCCC(=O)N[C@@H](CCO)C(O)=O; CCCCCC(=O) N[C@@H](CCO)C(=O)O; CCCCCC(=O)NC(CCO)C(= O)O; CCCCCC(=O)N[CH](CCO)C(O)=O; O=C(O)C (NC(=O)CCCCC)CCO |
N-hexanoyl-L-homoserine |
| 20615 | C6M | 3 | C10 H18 N O6 P2 | InChI=1S/C10H17NO6P2/c1-2 -6-11-7-4-3-5-9(11)8-10(1 8(12,13)14)19(15,16)17/h3 -5,7,10H,2,6,8H2,1H3,(H3- ,12,13,14,15,16,17)/p+1; KNULKELAVSFYBS-UHFFFAOYSA-O |
O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O; CC C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O; CCC[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O |
2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
| 20616 | C6N | 5 | C47 H84 O22 | InChI=1S/C47H84O22/c48-19 -27-31(52)33(54)37(58)45( 64-27)68-41-29(21-50)66-4 3(39(60)35(41)56)62-23-47 (17-9-7-15-25-11-3-1-4-12 -25,18-10-8-16-26-13-5-2- 6-14-26)24-63-44-40(61)36 (57)42(30(22-51)67-44)69- 46-38(59)34(55)32(53)28(2 0-49)65-46/h25-46,48-61H, 1-24H2/t27-,28-,29-,30-,3 1-,32-,33+,34+,35-,36-,37 -,38-,39-,40-,41-,42-,43- ,44-,45-,46-/m1/s1; IBVSQWFQEONEKZ-VWHTXWAPSA-N |
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[ C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C @@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[ C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O) O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; C1 CCC(CC1)CCCCC(CCCCC2CCCCC2)(CO[C@H]3[C@@ H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@ H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO [C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[ C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O) O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]( O)[CH](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O )[CH](O)[CH]6O)[CH](O)[CH]5O)O[CH]2CO)[C H](O)[CH](O)[CH]1O; C1CCC(CC1)CCCCC(CCCC C2CCCCC2)(COC3C(C(C(C(O3)CO)OC4C(C(C(C(O 4)CO)O)O)O)O)O)COC5C(C(C(C(O5)CO)OC6C(C( C(C(O6)CO)O)O)O)O)O; O(CC(CCCCC1CCCCC1)( CCCCC2CCCCC2)COC4OC(CO)C(OC3OC(CO)C(O)C( O)C3O)C(O)C4O)C6OC(C(OC5OC(CO)C(O)C(O)C5 O)C(O)C6O)CO |
6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 20617 | C6O | 2 | C34 H39 Cl F N7 O2 | InChI=1S/C34H39ClFN7O2/c1 -5-29(44)42-13-7-8-24(20- 42)43-32-26(22(3)30(33(43 )45)25-9-6-10-27(36)31(25 )35)19-37-34(39-32)38-23- 11-12-28(21(2)18-23)41-16 -14-40(4)15-17-41/h6,9-12 ,18-19,24H,5,7-8,13-17,20 H2,1-4H3,(H,37,38,39)/t24 -/m0/s1; REZLHNFSSBBSFC-DEOSSOPVSA-N |
CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cn c(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc( F)c6Cl; CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C( C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c 6cccc(F)c6Cl; CCC(=O)N1CCC[C@@H](C1)N2c3 c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C( C2=O)c6cccc(c6Cl)F)C; CCC(=O)N1CCCC(C1)N 2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C( =C(C2=O)c6cccc(c6Cl)F)C |
6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one |
| 20618 | C6P ZINC000016052506 |
13 | C11 H17 N2 O7 P S | InChI=1S/C11H17N2O7PS/c1- 6-10(14)8(3-13-9(5-22)11( 15)16)7(2-12-6)4-20-21(17 ,18)19/h2,9,13-14,22H,3-5 H2,1H3,(H,15,16)(H2,17,18 ,19)/t9-/m0/s1; FPVGQJHHLSVHOT-VIFPVBQESA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O) c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS) C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC (CS)C(=O)O)O; O=C(O)C(NCc1c(cnc(c1O)C)CO P(=O)(O)O)CS; Cc1c(c(c(cn1)COP(=O)(O)O)C N[C@@H](CS)C(=O)O)O |
N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE; 4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM |
| 20619 | C6Q CHEMBL259175 ZINC000049952196 |
1 | C36 H63 N O9 | InChI=1S/C36H63NO9/c1-2-3 -4-5-6-7-8-9-10-11-12-18- 23-29(39)32(41)28(26-45-3 6-35(44)34(43)33(42)30(25 -38)46-36)37-31(40)24-19- 14-17-22-27-20-15-13-16-2 1-27/h13,15-16,20-21,28-3 0,32-36,38-39,41-44H,2-12 ,14,17-19,22-26H2,1H3,(H, 37,40)/t28-,29+,30+,32-,3 3-,34-,35+,36-/m0/s1; OIUCZFOCUKYLRK-QNAIHFNASA-N |
CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1 O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCC Cc2ccccc2; 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)CCCCCc2ccccc2; O=C(NC(C OC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCC CCC)CCCCCc2ccccc2; CCCCCCCCCCCCCCC(C(C(C OC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCc2cccc c2)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)CCCCCc2ccccc2)O)O |
N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide; (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL |
| 20620 | C6R CHEMBL4473080 |
1 | C23 H21 F2 N5 O2 S | InChI=1S/C23H21F2N5O2S/c1 -23(17(12-33-22(26)30-23) 14-5-3-2-4-6-14)16-9-15(7 -8-18(16)25)29-21(31)19-1 0-28-20(11-27-19)32-13-24 /h2-11,17H,12-13H2,1H3,(H 2,26,30)(H,29,31)/t17-,23 -/m1/s1; BCDWEYSMCDBNJS-UZUQRXQVSA-N |
CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(= O)c4cnc(cn4)OCF; C[C@]1([C@H](CSC(=N1)N) c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF; C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O) c4cnc(OCF)cn4)ccc3F; C[C@@]1(N=C(N)SC[C@ @H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc c3F |
N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| 20621 | C6S CHEMBL5283816 ZINC000584905536 |
5 | C16 H20 B N O5 | InChI=1S/C16H20BNO5/c19-1 5(10-5-2-1-3-6-10)18-13-9 -11-7-4-8-12(16(20)21)14( 11)23-17(13)22/h4,7-8,10, 13,22H,1-3,5-6,9H2,(H,18, 19)(H,20,21)/t13-/m0/s1; ZRHUJXRVIMMHFG-ZDUSSCGKSA-N |
B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCC CC3)O; OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc 2C(O)=O; OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3) cccc2C(O)=O; B1(C(Cc2cccc(c2O1)C(=O)O)NC (=O)C3CCCCC3)O |
(3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| 20622 | C6T ZINC000301054530 |
1 | C11 H20 N3 O12 P3 | InChI=1S/C11H20N3O12P3/c1 -6-3-14(11(17)12-10(6)16) 9-2-7(15)8(26-9)4-25-29(2 3,24)13-27(18,19)5-28(20, 21)22/h3,7-9,15H,2,4-5H2, 1H3,(H,12,16,17)(H2,20,21 ,22)(H3,13,18,19,23,24)/t 7-,8+,9+/m0/s1; ARKIPWDBYLJBIH-DJLDLDEBSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O; CC1=CN ([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(= O)C[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(C(= O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(CP(=O)( O)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H]( CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C (=O)NC1=O; O=P(O)(O)CP(=O)(O)NP(=O)(O)OC C2OC(N1C(=O)NC(=O)C(=C1)C)CC2O |
2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine |
| 20623 | C6U CHEMBL2347211 ZINC000034951408 |
1 | C17 H16 Cl F N4 O S | InChI=1S/C17H16ClFN4OS/c1 -17(6-7-25-16(20)23-17)12 -8-11(3-4-13(12)19)22-15( 24)14-5-2-10(18)9-21-14/h 2-5,8-9H,6-7H2,1H3,(H2,20 ,23)(H,22,24)/t17-/m0/s1; VVZZZUNCWSTIOI-KRWDZBQOSA-N |
CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn 3)Cl; C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O )c3ccc(cn3)Cl; C[C@]1(CCSC(=N1)N)c2cc(NC (=O)c3ccc(Cl)cn3)ccc2F; C[C]1(CCSC(=N1)N )c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F |
N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide |
| 20624 | C6V CHEMBL4076124 DB15362 |
4 | C25 H17 F3 O4 S | InChI=1S/C25H17F3O4S/c1-2 5(27,28)20-12-15(26)5-9-1 8(20)24-23(19-10-6-16(29) 13-21(19)33-24)32-17-7-2- 14(3-8-17)4-11-22(30)31/h 2-13,29H,1H3,(H,30,31)/b1 1-4+; SJXNPGGVGZXKKI-NYYWCZLTSA-N |
[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)( F)F)cc(cc2)F)cc4)=[C@H]C(=O)O; CC(c1cc(c cc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O) O)F)(F)F; CC(c1cc(ccc1c2c(c3ccc(cc3s2)O) Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F; CC(F)(F)c 1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O) =O)cc4; CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc 3c2Oc4ccc(/C=C/C(O)=O)cc4 |
LSZ102; (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid |
| 20625 | C6W | 4 | C14 H24 N O4 P | InChI=1S/C14H24NO4P/c1-15 (2,3)11-13-19-20(16,17)18 -12-7-10-14-8-5-4-6-9-14/ h4-6,8-9H,7,10-13H2,1-3H3; NFUBQNQOSNBRKK-UHFFFAOYSA-N |
C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1; C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1; [O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1 |
3-Cyclohexyl-1-Propylphosphocholine |
| 20626 | C6X CHEMBL5431202 |
1 | C23 H18 N4 O2 | InChI=1S/C23H18N4O2/c1-26 -19-12-16-7-4-10-25-22(16 )27(13-14-5-2-6-15(11-14) 21(24)28)18-9-3-8-17(20(1 8)19)23(26)29/h2-12H,13H2 ,1H3,(H2,24,28); LLURIYDBKUPAAA-UHFFFAOYSA-N |
CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncc cc5C=C1c23; CN1C2=Cc3cccnc3N(c4c2c(ccc4) C1=O)Cc5cccc(c5)C(=O)N |
3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide |
| 20627 | C6Z ZINC000003052260 |
1 | C11 H8 Cl2 N2 S | InChI=1S/C11H8Cl2N2S/c12- 8-2-1-7(10(13)6-8)5-9-3-4 -11(16)15-14-9/h1-4,6H,5H 2,(H,15,16); AOKAGOZDKVLYMU-UHFFFAOYSA-N |
c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S; Sc1ccc(Cc2 ccc(Cl)cc2Cl)nn1 |
6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol |
| 20628 | C7 | 3 | C17 H15 F3 N2 O3 | InChI=1S/C17H15F3N2O3/c18 -17(19,20)13-6-3-5-12(10- 13)16(24)21-14-7-2-1-4-11 (14)8-9-15(23)22-25/h1-7, 10,25H,8-9H2,(H,21,24)(H, 22,23); QXXNUWFIASXMCG-UHFFFAOYSA-N |
c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F )(F)F; ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2) C(F)(F)F; O=C(NO)CCc1c(cccc1)NC(c2cc(ccc 2)C(F)(F)F)=O |
N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide |
| 20629 | C70 CHEMBL1231624 ZINC000058649788 |
1 | C18 H18 Cl N5 O S | InChI=1S/C18H18ClN5OS/c19 -11-5-3-10(4-6-11)14-8-13 -16(26-14)15(17(20)25)23- 24-18(13)22-12-2-1-7-21-9 -12/h3-6,8,12,21H,1-2,7,9 H2,(H2,20,25)(H,22,24)/t1 2-/m0/s1; OIVCIDIQAWPEAZ-LBPRGKRZSA-N |
NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4cc c(Cl)cc4; Clc4ccc(c2sc1c(nnc(c1c2)NC3CCC NC3)C(=O)N)cc4; c1cc(ccc1c2cc3c(s2)c(nnc 3NC4CCCNC4)C(=O)N)Cl; c1cc(ccc1c2cc3c(s2 )c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl; NC(=O)c1 nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4 |
2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide |
| 20630 | C71 ZINC000016052051 |
2 | C23 H36 N4 O5 S2 | InChI=1S/C23H36N4O5S2/c1- 18(27-34(31,32)19-8-4-3-5 -9-19)25-20(16-22(2)10-6- 7-11-22)21(28)26-23(17-24 )12-14-33(29,30)15-13-23/ h3-5,8-9,20H,6-7,10-17,24 H2,1-2H3,(H,25,27)(H,26,2 8)/t20-/m0/s1; HHATUZWPRPHWDY-FQEVSTJZSA-N |
CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C( =O)NC3(CCS(=O)(=O)CC3)CN; C/C(=N\S(=O)(= O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3 (CCS(=O)(=O)CC3)CN; O=S3(=O)CCC(NC(=O)C( N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)( CC3)CN; CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN )CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3; CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S ](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3 |
N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE |
| 20631 | C72 CHEMBL1231626 ZINC000043132585 |
1 | C19 H19 Cl N4 O S | InChI=1S/C19H19ClN4OS/c20 -12-5-3-11(4-6-12)16-8-14 -17(26-16)15(18(21)25)10- 23-19(14)24-13-2-1-7-22-9 -13/h3-6,8,10,13,22H,1-2, 7,9H2,(H2,21,25)(H,23,24) /t13-/m0/s1; QTBPGDBHORPJSA-ZDUSSCGKSA-N |
Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N )cc4; NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc1 3)c4ccc(Cl)cc4; NC(=O)c1cnc(N[CH]2CCCNC2 )c3cc(sc13)c4ccc(Cl)cc4; c1cc(ccc1c2cc3c (s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl; c1cc( ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl |
2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide |
| 20632 | C73 CHEMBL470288 ZINC000040394718 |
1 | C17 H19 Cl N4 O2 S | InChI=1S/C17H19ClN4O2S/c1 8-11-5-3-10(4-6-11)14-8-1 3(16(25-14)22-17(19)24)15 (23)21-12-2-1-7-20-9-12/h 3-6,8,12,20H,1-2,7,9H2,(H ,21,23)(H3,19,22,24)/t12- /m0/s1; MZBVMTJFZZINAF-LBPRGKRZSA-N |
c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3C CCNC3)Cl; c1cc(ccc1c2cc(c(s2)NC(=O)N)C(= O)NC3CCCNC3)Cl; O=C(Nc2sc(cc2C(=O)NC1CCC NC1)c3ccc(Cl)cc3)N; NC(=O)Nc1sc(cc1C(=O) N[CH]2CCCNC2)c3ccc(Cl)cc3; NC(=O)Nc1sc(c c1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3 |
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide |
| 20633 | C74 | 1 | C16 H15 N4 O4 S | InChI=1S/C16H15N4O4S/c21- 25(22)24-12-3-1-2-11(8-12 )13-9-17-15-14(13)16(19-1 0-18-15)20-4-6-23-7-5-20/ h1-3,8-10H,4-7H2,(H,17,18 ,19)/q+1; WLTPUCQGHKJLHH-UHFFFAOYSA-N |
c1cc(cc(c1)O[S+](=O)=O)c2c[nH]c3c2c(ncn3 )N4CCOCC4; O=[S+](=O)Oc1cccc(c1)c2c[nH]c 3ncnc(N4CCOCC4)c23 |
4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine |
| 20634 | C75 CHEMBL233553 DB07533 ZINC000014963227 |
2 | C15 H13 N3 O4 S2 | InChI=1S/C15H13N3O4S2/c1- 17-24(20,21)11-5-2-9(3-6- 11)12-7-4-10(22-12)8-13-1 4(19)18-15(16)23-13/h2-8, 17H,1H3,(H2,16,18,19)/b13 -8-; FJJJERLTHDXEPT-JYRVWZFOSA-N |
O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S( =O)(=O)NC)cc3; CN[S](=O)(=O)c1ccc(cc1)c2 oc(cc2)\C=C3/SC(=N)NC3=O; [H]N=C1NC(=O)C (=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)S1; [H ]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S (=O)(=O)NC)/S1; CN[S](=O)(=O)c1ccc(cc1)c 2oc(cc2)C=C3SC(=N)NC3=O |
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE |
| 20635 | C76 ZINC000004290140 |
7 | C8 H12 F3 N O6 | InChI=1S/C8H12F3NO6/c9-8( 10,11)7(17)12-3-5(15)4(14 )2(1-13)18-6(3)16/h2-6,13 -16H,1H2,(H,12,17)/t2-,3- ,4-,5-,6-/m1/s1; ZXNYUXIMAXVSFN-QZABAPFNSA-N |
C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O; O C[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C @@H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](NC( =O)C(F)(F)F)[CH](O)[CH]1O; C([C@@H]1[C@H ]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F) F)O)O)O |
2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide; N-trifluoroacetyl-D-glucosamine |
| 20636 | C77 ZINC000098208729 |
1 | C25 H34 N10 O4 S | InChI=1S/C25H34N10O4S/c1- 25(2)38-19-15(37-23(20(19 )39-25)35-12-29-18-21(26) 27-11-28-22(18)35)9-34-8- 13(32-33-34)6-4-3-5-7-16- 17-14(10-40-16)30-24(36)3 1-17/h8,11-12,14-17,19-20 ,23H,3-7,9-10H2,1-2H3,(H2 ,26,27,28)(H2,30,31,36)/t 14-,15+,16-,17-,19+,20+,2 3+/m0/s1; JOAMEQGLLLPUCO-SGEVEQOLSA-N |
CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4S C[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H] 2O1)n6cnc7c(N)ncnc67; CC1(O[C@@H]2[C@H]( O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn 5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C ; O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4 c5ncnc(N)c5nc4)C6OC(OC67)(C)C; CC1(OC2C( OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6 C7C(CS6)NC(=O)N7)C; CC1(C)O[CH]2[CH](Cn3 cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[ CH]([CH]2O1)n6cnc7c(N)ncnc67 |
5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine |
| 20637 | C78 ZINC000037858823 |
12 | C31 H42 N5 O9 P | InChI=1S/C31H42N5O9P/c32- 22-8-6-7-21(17-22)19-44-3 0(40)35-26(18-20-11-13-23 (14-12-20)45-46(41,42)43) 28(38)36-31(15-4-1-5-16-3 1)29(39)34-25-10-3-2-9-24 (25)27(33)37/h6-8,11-14,1 7,24-26H,1-5,9-10,15-16,1 8-19,32H2,(H2,33,37)(H,34 ,39)(H,35,40)(H,36,38)(H2 ,41,42,43)/t24-,25+,26-/m 0/s1; SLNOMHLVQNIGRT-NXCFDTQHSA-N |
O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)O Cc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC 4; NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)N C(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O) OCc4cccc(N)c4; c1cc(cc(c1)N)COC(=O)NC(Cc 2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O )NC4CCCCC4C(=O)N; c1cc(cc(c1)N)COC(=O)N[ C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCC CC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N; NC(= O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O) [C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4 cccc(N)c4 |
[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER |
| 20638 | C79 | 0 | C23 H23 F3 N6 O S | InChI=1S/C23H23F3N6OS/c1- 2-16-17(11-27)21(32-9-7-1 5(29)8-10-32)31-22(18(16) 12-28)34-19(20(30)33)13-3 -5-14(6-4-13)23(24,25)26/ h3-6,15,19H,2,7-10,29H2,1 H3,(H2,30,33)/t19-/m1/s1; HCPBFQRBYJPHKZ-LJQANCHMSA-N |
CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F )F)C(=O)N)N3CCC(CC3)N)C#N; CCc1c(c(nc(c1 C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(C C3)N)C#N; CCc1c(C#N)c(S[CH](C(N)=O)c2ccc (cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N; FC(F )(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N 1CCC(N)CC1)C(N)=O; CCc1c(C#N)c(S[C@@H](C (N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3) c1C#N |
(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide |
| 20639 | C7A | 1 | C25 H32 Cl N3 O2 | InChI=1S/C25H32ClN3O2/c1- 25(2,3)19-11-13-21(14-12- 19)29(22(30)16-26)23(18-8 -7-15-27-17-18)24(31)28-2 0-9-5-4-6-10-20/h7-8,11-1 5,17,20,23H,4-6,9-10,16H2 ,1-3H3,(H,28,31)/t23-/m1/ s1; FMBPORSTYBRWAD-HSZRJFAPSA-N |
CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1) C(=O)NC1CCCCC1; CC(C)(C)c1ccc(cc1)N([CH] (C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl; CC(C) (C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3 )C(=O)CCl; CC(C)(C)c1ccc(cc1)N([C@H](c2c ccnc2)C(=O)NC3CCCCC3)C(=O)CCl; CC(C)(C)c 1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc 3)C(=O)CCl |
N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide |
| 20640 | C7B CHEMBL4303573 |
11 | C22 H24 Cl2 N2 O4 | InChI=1S/C22H24Cl2N2O4/c2 3-15-1-9-19(10-2-15)29-13 -21(27)25-17-5-7-18(8-6-1 7)26-22(28)14-30-20-11-3- 16(24)4-12-20/h1-4,9-12,1 7-18H,5-8,13-14H2,(H,25,2 7)(H,26,28)/t17-,18-; HJGMCDHQPXTGAV-IYARVYRRSA-N |
Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O )COc3ccc(Cl)cc3)cc1; c1cc(ccc1OCC(=O)NC2 CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl; Clc1ccc (OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(C l)cc3)cc1 |
2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide; ISRIB |
| 20641 | C7C | 5 | C9 H4 Cl N2 O2 S2 | InChI=1S/C9H5ClN2O2S2/c10 -5-1-3-6(4-2-5)15-9-7(8(1 3)14)11-12-16-9/h1-4H,(H, 13,14)/p-1; NDYKFFAREALEPX-UHFFFAOYSA-M |
O=C([O-])c2nnsc2Sc1ccc(Cl)cc1; [O-]C(=O) c1nnsc1Sc2ccc(Cl)cc2; c1cc(ccc1Sc2c(nns2 )C(=O)[O-])Cl |
5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate |
| 20642 | C7G | 3 | C25 H36 N10 O23 P4 | InChI=1S/C25H36N10O23P4/c 26-19-11-21(30-4-28-19)34 (6-32-11)23-16(39)13(36)8 (53-23)1-51-61(46,47)58-6 2(48,49)52-2-9-14(37)17(4 0)25(55-9)56-18-15(38)10( 3-50-60(44,45)57-59(41,42 )43)54-24(18)35-7-33-12-2 0(27)29-5-31-22(12)35/h4- 10,13-18,23-25,36-40H,1-3 H2,(H,44,45)(H,46,47)(H,4 8,49)(H2,26,28,30)(H2,27, 29,31)(H2,41,42,43)/t8-,9 +,10-,13+,14-,15+,16+,17+ ,18+,23+,24+,25+/m1/s1; CSEMRHUJDKFXPV-OATIKAJMSA-N |
Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O )O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@ H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C @@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O) [C@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@@ H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O) (O)OC[C@H]4[C@H]([C@@H]([C@@H](O4)O[C@H] 5[C@H]([C@H](O[C@@H]5n6cnc7c6ncnc7N)COP( =O)(O)OP(=O)(O)O)O)O)O)O)O)N; c1nc(c2c(n 1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC C4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP( =O)(O)OP(=O)(O)O)O)O)O)O)O)N; Nc1ncnc2n( cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O) OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)( =O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[ CH](O)[CH]4O)[CH](O)[CH]3O |
[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate; DIADPR |
| 20643 | C7H CHEMBL516 DB00434 ZINC000000968264 |
1 | C21 H21 N | InChI=1S/C21H21N/c1-22-14 -12-18(13-15-22)21-19-8-4 -2-6-16(19)10-11-17-7-3-5 -9-20(17)21/h2-11H,12-15H 2,1H3; JJCFRYNCJDLXIK-UHFFFAOYSA-N |
CN1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1; CN1C CC(CC1)=C2c3ccccc3C=Cc4ccccc24 |
4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine; Cyproheptadine |
| 20644 | C7I CHEMBL4869874 |
1 | C11 H14 Cl N O3 | InChI=1S/C11H14ClNO3/c12- 10-3-1-8(2-4-10)9(5-6-14) 7-11(15)13-16/h1-4,9,14,1 6H,5-7H2,(H,13,15)/t9-/m1 /s1; QBLNQHDMSLPBCU-SECBINFHSA-N |
c1cc(ccc1C(CCO)CC(=O)NO)Cl; c1cc(ccc1[C@ H](CCO)CC(=O)NO)Cl; OCC[C@H](CC(=O)NO)c1 ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)CC(=O)NO; OCC[CH](CC(=O)NO)c1ccc(Cl)cc1 |
(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide |
| 20645 | C7J CHEMBL3426607 ZINC000223776727 |
2 | C27 H36 Cl N3 O7 S | InChI=1S/C27H36ClN3O7S/c1 -17(2)13-31(39(34,35)20-1 0-8-19(29)9-11-20)14-23(3 2)22(12-18-6-4-3-5-7-18)3 0-27(33)38-24-16-37-26-25 (24)21(28)15-36-26/h3-11, 17,21-26,32H,12-16,29H2,1 -2H3,(H,30,33)/t21-,22-,2 3+,24-,25-,26+/m0/s1; YTAPHFBKGOHMDQ-STZAGRCGSA-N |
O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(= O)OC2C3C(Cl)COC3OC2)Cc4ccccc4; CC(C)CN(C C(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O) S(=O)(=O)c4ccc(cc4)N; CC(C)CN(CC([C@H](C c1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@ H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N; CC(C)C N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H] 2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O) c4ccc(N)cc4; CC(C)CN(C[CH](O)[CH](Cc1ccc cc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23) [S](=O)(=O)c4ccc(N)cc4 |
(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| 20646 | C7K ZINC000004521714 |
2 | C18 H26 N4 O5 | InChI=1S/C18H26N4O5/c23-1 6(24)10-8-6-4-2-1-3-5-7-9 -13-19-14-11-12-15(22(25) 26)18-17(14)20-27-21-18/h 11-12,19H,1-10,13H2,(H,23 ,24); YPOHVKMXKUSZRL-UHFFFAOYSA-N |
OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O) =O; c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N (=O)=O |
12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid |
| 20647 | C7L CHEMBL2041756 ZINC000084713238 |
2 | C30 H43 N3 O9 S | InChI=1S/C30H43N3O9S/c1-2 0(2)16-33(43(36,37)23-11- 9-22(31)10-12-23)17-25(34 )24(15-21-7-5-4-6-8-21)32 -30(35)42-27-19-41-29-28( 27)26(18-40-29)39-14-13-3 8-3/h4-12,20,24-29,34H,13 -19,31H2,1-3H3,(H,32,35)/ t24-,25+,26-,27-,28-,29+/ m0/s1; HVEXFKWATSITDD-IAGKRMBSSA-N |
COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H ](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O )c4ccc(N)cc4)[C@H]12; CC(C)CN(CC(C(Cc1cc ccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)( =O)c4ccc(cc4)N; CC(C)CN(C[C@H]([C@H](Cc1 ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H] (CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)N; O=S(= O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2 C3C(OCCOC)COC3OC2)Cc4ccccc4; COCCO[CH]1C O[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH]( O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]1 2 |
(3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| 20648 | C7M | 1 | C25 H30 Cl N6 O4 S | InChI=1S/C25H29ClN6O4S/c1 -36-21-8-10-22(11-9-21)37 (34,35)29-16-25(33)23(13- 18-5-3-2-4-6-18)27-15-19- 14-20(26)7-12-24(19)32-17 -28-30-31-32/h2-12,14,17, 23,25,27,29-31,33H,13,15- 16H2,1H3/p+1/t23-,25+/m0/ s1; LMFQPEFBZUDVPR-UKILVPOCSA-O |
COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H]( Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4; O =S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[N H2+]Cc3cc(Cl)ccc3N4C=NNN4; COc1ccc(cc1)S (=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3 N4C=NNN4)Cl)O; COc1ccc(cc1)S(=O)(=O)NC[C @H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C= NNN4)Cl)O; COc1ccc(cc1)[S](=O)(=O)NC[CH] (O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4N NN=C4 |
(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM; INHIBITOR OF THROMBIN |
| 20649 | C7N | 1 | C21 H21 N O | InChI=1S/C21H21NO/c1-22-1 2-10-16(11-13-22)21-19-5- 3-2-4-15(19)6-7-17-14-18( 23)8-9-20(17)21/h2-9,14,2 3H,10-13H2,1H3; SJMZFTTXPYYBAG-UHFFFAOYSA-N |
CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24; C N1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1 |
2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol |
| 20650 | C7O CHEMBL4465534 |
2 | C21 H23 F2 N5 O4 S2 | InChI=1S/C21H23F2N5O4S2/c 1-20(21(11-33-19(24)28-20 )4-6-34(30,31)7-5-21)14-8 -13(2-3-15(14)23)27-18(29 )16-9-26-17(10-25-16)32-1 2-22/h2-3,8-10H,4-7,11-12 H2,1H3,(H2,24,28)(H,27,29 )/t20-/m1/s1; DZTJZUAOGBUBNK-HXUWFJFHSA-N |
CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc 3F)NC(=O)c4cnc(cn4)OCF; C[C@]1(C2(CCS(=O )(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cn c(cn4)OCF; C[C]1(N=C(N)SCC12CC[S](=O)(=O )CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F; C[C @@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC (=O)c4cnc(OCF)cn4)ccc3F |
N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| 20651 | C7P | 0 | C5 H11 Cl N3 Pt | InChI=1S/C5H5N.ClH.2H3N.P t/c1-2-4-6-5-3-1;;;;/h1-5 H;1H;2*1H3;/q;;;;+3/p-1; JFCCPKJRZXSLGC-UHFFFAOYSA-M |
C1=CC=[N](C=C1)[Pt+2]([NH3])([NH3])Cl; N .N.Cl[Pt++].c1ccncc1 |
cis-diammine(pyridine)chloroplatinum(II) |
| 20652 | C7Q | 2 | C25 H26 Cl N3 O3 | InChI=1S/C25H26ClN3O3/c26 -20-14-17-9-10-22(20)32-1 3-5-1-2-6-18-7-3-4-8-19(1 8)23(30)28-21(15-17)24(31 )29-25(16-27)11-12-25/h1, 3-5,7-10,14,16,21,27H,2,6 ,11-13,15H2,(H,28,30)(H,2 9,31)/b5-1+,27-16-/t21-/m 0/s1; CJAUYAHYMUMAOK-WEUOEPLYSA-N |
Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1c c2)C(=O)NC4(CC4)C=N; c1ccc2c(c1)CCC=CCOc 3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N; [H ]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl )OC/C=C/CCc4ccccc4C(=O)N2; Clc1cc2C[CH]( NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4) C=N |
(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide |
| 20653 | C7R | 0 | C9 H14 N3 O6 P S | InChI=1S/C9H14N3O6PS/c10- 7-1-2-12(9(14)11-7)8-3-5( 13)6(18-8)4-17-19(15,16)2 0/h1-2,5-6,8,13H,3-4H2,(H 2,10,11,14)(H2,15,16,20)/ t5-,6+,8+/m0/s1; FHBXKBNKQMSUIJ-SHYZEUOFSA-N |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P] (O)(S)=O)O2; P(S)(O)(OCC1OC(CC1O)N2C=CC( =NC2=O)N)=O; C1C(C(OC1N2C=CC(=NC2=O)N)CO P(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C=C C(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N(C= C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O 2 |
2'-deoxy-5'-O-thiophosphonocytidine; 2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1) |
| 20654 | C7S | 0 | C9 H14 N3 O6 P S | InChI=1S/C9H14N3O6PS/c10- 7-1-2-12(9(14)11-7)8-3-5( 13)6(18-8)4-17-19(15,16)2 0/h1-2,5-6,8,13H,3-4H2,(H 2,10,11,14)(H2,15,16,20)/ t5-,6+,8+/m0/s1; FHBXKBNKQMSUIJ-SHYZEUOFSA-N |
P(=O)(O)(OCC1C(CC(O1)N2C=CC(=NC2=O)N)O)S ; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[ P](O)(S)=O)O2; C1C(C(OC1N2C=CC(=NC2=O)N) COP(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C =CC(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N( C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O )O2 |
2'-deoxy-5'-O-thiophosphonocytidine; 2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 2) |
| 20655 | C7T CHEMBL4107237 |
2 | C27 H27 Cl N4 O4 | InChI=1S/C27H27ClN4O4/c28 -21-11-17-3-5-24(21)36-10 -2-1-9-35-23-6-4-18(19-14 -30-15-19)13-20(23)25(33) 31-22(12-17)26(34)32-27(1 6-29)7-8-27/h1-6,11,13,19 ,22,30H,7-10,12,14-15H2,( H,31,33)(H,32,34)/b2-1+/t 22-/m0/s1; GIZLJBNLBSDHDB-BIWRPXHWSA-N |
c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/C O2)C4CNC4)C(=O)NC5(CC5)C#N)Cl; c1cc2c(cc 1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O) NC5(CC5)C#N)Cl; Clc1cc2C[CH](NC(=O)c3cc( ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N ; Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\CO c1cc2)C4CNC4)C(=O)NC5(CC5)C#N |
(3~{S},14~{E})-8-(azetidin-3-yl)-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 |
| 20656 | C7U CHEMBL3426615 ZINC000230458804 |
2 | C29 H37 Cl N4 O8 S | InChI=1S/C29H37ClN4O8S/c1 -17(2)13-34(43(37,38)19-9 -10-21-24(12-19)41-28(31- 3)32-21)14-23(35)22(11-18 -7-5-4-6-8-18)33-29(36)42 -25-16-40-27-26(25)20(30) 15-39-27/h4-10,12,17,20,2 2-23,25-27,35H,11,13-16H2 ,1-3H3,(H,31,32)(H,33,36) /t20-,22-,23+,25-,26-,27+ /m0/s1; NMOHOBUCXYUGEV-UUVBTYKWSA-N |
CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C H](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5O C[CH](Cl)[CH]45; CNc1oc2cc(ccc2n1)[S](=O )(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3) NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45 ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2 C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC; CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[ C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O) (=O)c4ccc5c(c4)oc(n5)NC; O=S(=O)(c2cc1oc (nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C( Cl)COC4OC3)Cc5ccccc5 |
(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| 20657 | C7V CHEMBL4460031 |
6 | C20 H15 F3 N4 O2 | InChI=1S/C20H15F3N4O2/c1- 12-10-24-29-17(12)19(28)2 5-18-15-4-2-3-5-16(15)27( 26-18)11-13-6-8-14(9-7-13 )20(21,22)23/h2-10H,11H2, 1H3,(H,25,26,28); KHOZFUGNWQHUQI-UHFFFAOYSA-N |
Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c 4ccccc24; Cc1cnoc1C(=O)Nc2c3ccccc3n(n2)C c4ccc(cc4)C(F)(F)F; c1cc(C(F)(F)F)ccc1Cn 3nc(NC(=O)c2oncc2C)c4ccccc34 |
4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide |
| 20658 | C7W CHEMBL3426614 ZINC000230458854 |
2 | C32 H41 F3 N4 O9 S | InChI=1S/C32H41F3N4O9S/c1 -19(2)15-39(49(42,43)21-9 -10-22-25(14-21)47-30(36- 3)37-22)16-24(40)23(13-20 -7-5-4-6-8-20)38-31(41)48 -27-18-46-29-28(27)26(17- 45-29)44-12-11-32(33,34)3 5/h4-10,14,19,23-24,26-29 ,40H,11-13,15-18H2,1-3H3, (H,36,37)(H,38,41)/t23-,2 4+,26-,27-,28-,29+/m0/s1; GBXWBYHBRMGXSH-DYJLPOQOSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C( CO3)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc (n5)NC; O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C )C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4O C3)Cc5ccccc5; CNc1oc2cc(ccc2n1)[S](=O)(= O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC( =O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C @@H]45; CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC (C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4 CO[CH]5OC[CH](OCCC(F)(F)F)[CH]45; CC(C)C N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO [C@@H]3[C@H]2[C@H](CO3)OCCC(F)(F)F)O)S(= O)(=O)c4ccc5c(c4)oc(n5)NC |
(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| 20659 | C7X CHEMBL4463201 |
1 | C23 H21 F2 N5 O2 S | InChI=1S/C23H21F2N5O2S/c1 -23(17(12-33-22(26)30-23) 14-5-3-2-4-6-14)16-9-15(7 -8-18(16)25)29-21(31)19-1 0-28-20(11-27-19)32-13-24 /h2-11,17H,12-13H2,1H3,(H 2,26,30)(H,29,31)/t17-,23 +/m0/s1; BCDWEYSMCDBNJS-GAJHUEQPSA-N |
C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(cc c3F)NC(=O)c4cnc(cn4)OCF; C[C@@]1(N=C(N)S C[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4 )ccc3F; CC1(C(CSC(=N1)N)c2ccccc2)c3cc(cc c3F)NC(=O)c4cnc(cn4)OCF; C[C]1(N=C(N)SC[ CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc c3F |
N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| 20660 | C7Y CHEMBL3824314 ZINC000147089716 |
2 | C19 H20 N8 | InChI=1S/C19H20N8/c1-11(1 3-4-5-14-15(23-13)6-8-20- 14)22-19-21-9-7-17(25-19) 24-18-10-16(26-27-18)12-2 -3-12/h4-12,20H,2-3H2,1H3 ,(H3,21,22,24,25,26,27)/t 11-/m0/s1; GUERACYCGKAFOU-NSHDSACASA-N |
C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc 4cc([nH]n4)C5CC5; C[C@H](Nc1nccc(Nc2cc([ nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4; C[CH](N c1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]c cc5n4; CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3) Nc4cc([nH]n4)C5CC5; c1(nc2c(cc1)ncc2)C(C )Nc3nccc(n3)Nc5cc(C4CC4)nn5 |
N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine |
| 20661 | C7Z ZINC000086007157 |
65 | C40 H56 O2 | InChI=1S/C40H56O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-24,3 5-36,41-42H,25-28H2,1-10H 3/b12-11+,17-13+,18-14+,2 3-21+,24-22+,29-15+,30-16 +,31-19+,32-20+/t35-,36-/ m0/s1; JKQXZKUSFCKOGQ-ANDPMPNWSA-N |
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC= C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH]( O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2 (C)C; CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1 =C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2 =C(C)C[C@H](O)CC2(C)C; CC1=C(C(C[C@H](C1 )O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/ C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C) /C)/C |
|
| 20662 | C80 ZINC000014966174 |
2 | C30 H41 N3 O4 | InChI=1S/C30H41N3O4/c1-4- 5-15-32-29(35)22(3)17-28( 34)26(31)16-21(2)20-37-30 (36)25-19-33(18-23-11-7-6 -8-12-23)27-14-10-9-13-24 (25)27/h6-14,19,21-22,26, 28,34H,4-5,15-18,20,31H2, 1-3H3,(H,32,35)/t21-,22+, 26-,28+/m0/s1; XZLFXZZCYRJLTI-PGVSFRRCSA-N |
CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC( =O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; O=C(NCC CC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n( c2)Cc3ccccc3; CCCCNC(=O)[C@H](C)C[C@@H]( O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc 2)c3ccccc13; CCCCNC(=O)C(C)CC(C(CC(C)COC (=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; CCCCNC (=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O )c1cn(Cc2ccccc2)c3ccccc13 |
(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE |
| 20663 | C81 CHEMBL3947537 |
8 | C23 H22 F4 N6 O2 | InChI=1S/C23H22F4N6O2/c1- 12-8-17(30-10-16(12)15-4- 6-28-19(9-15)23(25,26)27) 14(3)31-21-29-7-5-20(32-2 1)33-18(13(2)24)11-35-22( 33)34/h4-10,13-14,18H,11H 2,1-3H3,(H,29,31,32)/t13- ,14-,18+/m0/s1; DCGDPJCUIKLTDU-SUNYJGFJSA-N |
Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc (n3)N4C(COC4=O)C(C)F; C[CH](F)[CH]1COC(= O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c 4)C(F)(F)F)n2; c2(nccc(N1C(OCC1C(F)C)=O) n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C; Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc 3nccc(n3)N4[C@H](COC4=O)[C@H](C)F; C[C@H ](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc (C)c(cn3)c4ccnc(c4)C(F)(F)F)n2 |
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one |
| 20664 | C82 CHEMBL4443463 |
2 | C8 H7 Cl N4 | InChI=1S/C8H7ClN4/c9-6-1- 3-7(4-2-6)11-8-5-10-13-12 -8/h1-5H,(H2,10,11,12,13); IUTZKZLVPUPHDA-UHFFFAOYSA-N |
c1cc(ccc1Nc2cnn[nH]2)Cl; Clc1ccc(Nc2[nH] nnc2)cc1 |
~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine |
| 20665 | C83 CHEMBL4557670 |
1 | C18 H18 F3 N5 O2 S | InChI=1S/C18H18F3N5O2S/c1 -9-15(21)18(2,26-17(22)29 -9)11-5-10(3-4-12(11)20)2 5-16(27)13-6-24-14(7-23-1 3)28-8-19/h3-7,9,15H,8H2, 1-2H3,(H2,22,26)(H,25,27) /t9-,15+,18-/m1/s1; JWJQXZNLFNMIHE-AHRODOEDSA-N |
CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cn c(cn3)OCF)F; C[C@H]1SC(=N[C@@](C)([C@H]1 F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N; C[C@ @H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F) NC(=O)c3cnc(cn3)OCF)F; C[CH]1SC(=N[C](C) ([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N |
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| 20666 | C84 | 2 | C21 H34 N6 O16 P2 | InChI=1S/C21H34N6O16P2/c1 -7(2)12(30)15(33)19(34)26 -45(38,39)42-10-3-8(29)20 (41-10)27-6-24-11-17(22-5 -23-18(11)27)25-44(36,37) 43-16-14(32)13(31)9(4-28) 40-21(16)35/h5-10,12-16,2 0-21,28-33,35H,3-4H2,1-2H 3,(H2,26,34,38,39)(H2,22, 23,25,36,37)/t8-,9+,10+,1 2-,13+,14-,15+,16+,20+,21 +/m0/s1; KOMSNTWZRZGGEF-AIJJVVIGSA-N |
CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH] 1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH ]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23; CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[ C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O) (=O)O[C@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C @@H]4O)ncnc23; CC(C)[C@@H]([C@H](C(=O)NP (=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c 2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H ](O[C@H]4O)CO)O)O)O)O)O; CC(C)C(C(C(=O)N P(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O )OC4C(C(C(OC4O)CO)O)O)O)O)O |
[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid; Agrocin 84 (beta-D-glucopyranose form) |
| 20667 | C85 CHEMBL233149 DB07534 ZINC000004976875 |
2 | C14 H11 N3 O4 S2 | InChI=1S/C14H11N3O4S2/c15 -14-17-13(18)12(22-14)7-9 -3-6-11(21-9)8-1-4-10(5-2 -8)23(16,19)20/h1-7H,(H2, 15,17,18)(H2,16,19,20)/b1 2-7-; BKUMVXIXUVYKDQ-GHXNOFRVSA-N |
N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC( =N)NC3=O; [H]N=C1NC(=O)C(=Cc2ccc(o2)c3cc c(cc3)S(=O)(=O)N)S1; N[S](=O)(=O)c1ccc(c c1)c2oc(cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(= [N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc 3; [H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc 3)S(=O)(=O)N)S1 |
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE |
| 20668 | C86 | 1 | C18 H16 F5 N5 O2 S | InChI=1S/C18H16F5N5O2S/c1 -17(5-13(18(21,22)23)31-1 6(24)28-17)10-4-9(2-3-11( 10)20)27-15(29)12-6-26-14 (7-25-12)30-8-19/h2-4,6-7 ,13H,5,8H2,1H3,(H2,24,28) (H,27,29)/t13-,17-/m0/s1; JRPAQOLQALFUAQ-GUYCJALGSA-N |
C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc 2F)NC(=O)c3cnc(cn3)OCF; CC1(CC(SC(=N1)N) C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF; C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(= O)c3cnc(OCF)cn3)ccc2F; C[C@]1(C[C@H](SC( =N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3) ccc2F |
N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| 20669 | C87 CHEMBL1078178 DB11763 ZINC000043199890 |
3 | C23 H22 N6 O2 | InChI=1S/C23H22N6O2/c24-1 0-12-25-22(30)18-3-1-17(2 -4-18)21-9-11-26-23(28-21 )27-19-5-7-20(8-6-19)29-1 3-15-31-16-14-29/h1-9,11H ,12-16H2,(H,25,30)(H,26,2 7,28); ZVHNDZWQTBEVRY-UHFFFAOYSA-N |
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4 CCOCC4)n2; c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3 )N4CCOCC4)C(=O)NCC#N |
Momelotinib |
| 20670 | C88 CHEMBL2030558 ZINC000084669858 |
1 | C19 H24 N6 O | InChI=1S/C19H24N6O/c1-12- 9-14(3-4-15(12)26-2)17-16 -18(20)22-11-23-19(16)25( 24-17)10-13-5-7-21-8-6-13 /h3-4,9,11,13,21H,5-8,10H 2,1-2H3,(H2,20,22,23); MQULVMDBNSSIMR-UHFFFAOYSA-N |
COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24 ; n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CC NCC4)N; Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4 CCNCC4)N |
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 20671 | C89 | 1 | C28 H27 N5 O2 | InChI=1S/C28H27N5O2/c1-30 -12-14-32(15-13-30)27(34) 21-7-3-6-19(16-21)18-33-2 3-10-4-9-22-25(23)24(31(2 )28(22)35)17-20-8-5-11-29 -26(20)33/h3-11,16-17H,12 -15,18H2,1-2H3; JRPANEMUMWGKLR-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)c2cccc(c2)CN3c4cccc5c4C( =Cc6c3nccc6)N(C5=O)C; CN1CCN(CC1)C(=O)c2 cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c4 5)c2 |
1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one |
| 20672 | C8A CHEMBL198013 ZINC000013673771 |
1 | C14 H17 N O6 P2 | InChI=1S/C14H17NO6P2/c16- 22(17,18)14(23(19,20)21)1 5-13-8-6-12(7-9-13)10-11- 4-2-1-3-5-11/h1-9,14-15H, 10H2,(H2,16,17,18)(H2,19, 20,21); UUWAWXLKQDUPIO-UHFFFAOYSA-N |
c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)( O)O; O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[ P](O)(O)=O; c2(Cc1ccccc1)ccc(NC(P(O)(O)= O)P(O)(=O)O)cc2 |
{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid) |
| 20673 | C8B CHEMBL2270639 ZINC000014765775 |
1 | C22 H22 N4 O5 | InChI=1S/C22H22N4O5/c1-24 -18(11-15-13-23-16-9-6-10 -17(19(15)16)26(30)31)20( 27)25(2)22(29,21(24)28)12 -14-7-4-3-5-8-14/h3-10,13 ,18,23,29H,11-12H2,1-2H3/ t18-,22+/m0/s1; PCCPGPMTZJOQFC-PGRDOPGGSA-N |
CN1C(C(=O)N(C(C1=O)(Cc2ccccc2)O)C)Cc3c[n H]c4c3c(ccc4)[N+](=O)[O-]; CN1[C@@H](Cc2 c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C @@](O)(Cc4ccccc4)C1=O; CN1[C@H](C(=O)N([ C@](C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(cc c4)[N+](=O)[O-]; CN1[CH](Cc2c[nH]c3cccc( c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4cccc c4)C1=O |
(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione |
| 20674 | C8C CHEMBL236777 DB07535 ZINC000028826876 |
1 | C14 H14 N4 O | InChI=1S/C14H14N4O/c15-14 -17-11(8-13(19)18-14)4-2- 9-1-3-10-5-6-16-12(10)7-9 /h1,3,5-8,16H,2,4H2,(H3,1 5,17,18,19); VRAZIAJSKFRSIP-UHFFFAOYSA-N |
c1cc(cc2c1cc[nH]2)CCC3=CC(=O)NC(=N3)N; O =C1C=C(N=C(N)N1)CCc2ccc3c(c2)ncc3; NC1=N C(=CC(=O)N1)CCc2ccc3cc[nH]c3c2 |
2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one |
| 20675 | C8D | 2 | C29 H40 B N4 O8 | InChI=1S/C29H40BN4O8/c1-2 9(2,3)24(33-28(38)42-19-9 -5-6-10-19)27(37)34-17-20 (16-22(34)25(36)32-23(13- 15-35)30(39)40)41-26-21-1 1-7-4-8-18(21)12-14-31-26 /h4,7-8,11-12,14,19-20,22 -24,35,39H,5-6,9-10,13,15 -17H2,1-3H3,(H,32,36)(H,3 3,38)/q-1/t20-,22+,23+,24 -/m1/s1; COHYIEQRPXQCHT-AYVPJYCDSA-N |
B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O) [C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc 4ccn3)(O)[O-]; CC(C)(C)[C@H](NC(=O)OC1CC CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C CO)B(O)[O-])Oc3nccc4ccccc34; CC(C)(C)[CH ](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O )N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34; B(C (CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O )OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]; O=C(N 3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1ccc c2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C |
N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE |
| 20676 | C8E DB04233 ZINC000014881140 |
949 | C16 H34 O5 | InChI=1S/C16H34O5/c1-2-3- 4-5-6-7-9-18-11-13-20-15- 16-21-14-12-19-10-8-17/h1 7H,2-16H2,1H3; FEOZZFHAVXYAMB-UHFFFAOYSA-N |
O(CCCCCCCC)CCOCCOCCOCCO; CCCCCCCCOCCOCCO CCOCCO |
(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE |
| 20677 | C8F CHEMBL1231634 ZINC000058632869 |
1 | C38 H66 F N O9 | InChI=1S/C38H66FNO9/c1-2- 3-4-5-6-7-8-9-10-11-14-17 -20-31(42)34(44)30(27-48- 38-37(47)36(46)35(45)32(2 6-41)49-38)40-33(43)21-18 -15-12-13-16-19-28-22-24- 29(39)25-23-28/h22-25,30- 32,34-38,41-42,44-47H,2-2 1,26-27H2,1H3,(H,40,43)/t 30-,31+,32+,34-,35-,36-,3 7+,38-/m0/s1; FBUHIWMNUBFIJZ-ZORUMLJWSA-N |
CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O) O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; CCCCCC CCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH]( CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2c cc(F)cc2; CCCCCCCCCCCCCC[C@H]([C@H]([C@H ](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C O)O)O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; Fc 1ccc(cc1)CCCCCCCC(=O)NC(COC2OC(C(O)C(O)C 2O)CO)C(O)C(O)CCCCCCCCCCCCCC; CCCCCCCCCC CCCC[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)CCCC CCCc2ccc(F)cc2 |
8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide; (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL |
| 20678 | C8G | 2 | C18 H24 Cl2 N4 O3 | InChI=1S/C18H24Cl2N4O3/c1 -2-17(26)24-10-12(11-24)2 2-3-5-23(6-4-22)18(27)9-2 1-15-7-13(19)14(20)8-16(1 5)25/h7-8,12,21,25H,2-6,9 -11H2,1H3; JZGAPYVXPKOQIL-UHFFFAOYSA-N |
CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(c c3O)Cl)Cl; CCC(=O)N1CC(C1)N2CCN(CC2)C(=O )CNc3cc(Cl)c(Cl)cc3O; O=C(N1CC(C1)N3CCN( C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC |
1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one |
| 20679 | C8H ZINC000014765804 |
1 | C22 H22 N4 O4 | InChI=1S/C22H22N4O4/c1-24 -18(11-14-7-4-3-5-8-14)21 (27)25(2)19(22(24)28)12-1 5-13-23-16-9-6-10-17(20(1 5)16)26(29)30/h3-10,13,18 -19,23H,11-12H2,1-2H3/t18 -,19-/m0/s1; GJJXGBLNXDIHIQ-OALUTQOASA-N |
CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH] c4cccc(c34)[N+]([O-])=O)C1=O; CN1C(C(=O) N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-] )C)Cc4ccccc4; CN1[C@H](C(=O)N([C@H](C1=O )Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4cc ccc4; CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H ](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O |
(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione |
| 20680 | C8I CHEMBL4847636 |
1 | C11 H14 Cl N O3 | InChI=1S/C11H14ClNO3/c12- 10-3-1-8(2-4-10)9(5-6-14) 7-11(15)13-16/h1-4,9,14,1 6H,5-7H2,(H,13,15)/t9-/m0 /s1; QBLNQHDMSLPBCU-VIFPVBQESA-N |
c1cc(ccc1C(CCO)CC(=O)NO)Cl; OCC[C@@H](CC (=O)NO)c1ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)C C(=O)NO; c1cc(ccc1[C@@H](CCO)CC(=O)NO)Cl ; OCC[CH](CC(=O)NO)c1ccc(Cl)cc1 |
(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide |
| 20681 | C8J | 0 | C24 H32 N8 O6 | InChI=1S/C24H32N8O6/c25-1 5(24(36)37)5-2-7-31(8-6-1 3-3-1-4-14(9-13)21(27)35) 10-16-18(33)19(34)23(38-1 6)32-12-30-17-20(26)28-11 -29-22(17)32/h1,3-4,9,11- 12,15-16,18-19,23,33-34H, 2,5-8,10,25H2,(H2,27,35)( H,36,37)(H2,26,28,29)/t15 -,16-,18-,19-,23-/m1/s1; HSCPXDPGPWYINM-AXKRAVOISA-N |
c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C (C(C(O2)n3cnc4c3ncnc4N)O)O; c1cc(cc(c1)C (=O)N)CCN(CCC[C@H](C(=O)O)N)C[C@@H]2[C@H ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; c1 2ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)= O)CCc4cccc(C(N)=O)c4)N; N[CH](CCCN(CCc1c ccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O) n3cnc4c(N)ncnc34)C(O)=O; N[C@H](CCCN(CCc 1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C @@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
(2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid |
| 20682 | C8K | 1 | C14 H10 Br F N2 O3 | InChI=1S/C14H10BrFN2O3/c1 5-9-4-10(16)13(17-6-9)14( 19)18-5-8-1-2-11-12(3-8)2 1-7-20-11/h1-4,6H,5,7H2,( H,18,19); NBPWKDCTKUAUCU-UHFFFAOYSA-N |
c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2; F c1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2 |
~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide |
| 20683 | C8L | 1 | C48 H48 N32 O16 | InChI=1S/C48H48N32O16/c81 -33-49-1-50-18-20-54(34(5 0)82)4-58-22-24-62(38(58) 86)8-66-26-28-70(42(66)90 )12-74-30-32-78(46(74)94) 15-77-31-29-73(45(77)93)1 1-69-27-25-65(41(69)89)7- 61-23-21-57(37(61)85)3-53 (33)19-17(49)51-2-52(18)3 6(84)56(20)6-60(22)40(88) 64(24)10-68(26)44(92)72(2 8)14-76(30)48(96)80(32)16 -79(31)47(95)75(29)13-71( 27)43(91)67(25)9-63(23)39 (87)59(21)5-55(19)35(51)8 3/h17-32H,1-16H2/t17-,18+ ,19+,20-,21-,22+,23+,24-, 25-,26+,27+,28-,29-,30+,3 1+,32-; CONWISUOKHSUDR-LBCLZKRDSA-N |
O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@ ](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N @@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C% 20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24 C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11 CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N% 20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18= O)C%15=O)C%12=O)C9=O)C6=O)C3=O; O=C1[N]2 C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[ N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N] (C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C [N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C (=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%1 9C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21 =O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O; C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8 =O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5 C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17 C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N 2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%1 4CN%15C(=O)N%16CN%17C1=O |
Cucurbit[8]uril |
| 20684 | C8M CHEMBL462656 ZINC000040392129 |
2 | C15 H23 N7 O4 | InChI=1S/C15H23N7O4/c1-7- 20-10-13(17)18-6-19-14(10 )22(7)15-12(25)11(24)8(26 -15)5-21(2)4-3-9(16)23/h6 ,8,11-12,15,24-25H,3-5H2, 1-2H3,(H2,16,23)(H2,17,18 ,19)/t8-,11-,12-,15-/m1/s 1; MAQWABZHWBDHHD-PMXXHBEXSA-N |
Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N) O)O)N; O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12 )N)C)C(O)C3O; CN(CCC(N)=O)C[CH]1O[CH]([C H](O)[CH]1O)n2c(C)nc3c(N)ncnc23; CN(CCC( N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c( C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1[C@H]3[C @@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O )O)N |
3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e; 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine |
| 20685 | C8N | 2 | C21 H21 N2 O3 S | InChI=1S/C21H20N2O3S/c1-2 2(2)19-15(10-14-8-5-7-13- 6-3-4-9-16(13)14)11-18(24 )23-17(21(25)26)12-27-20( 19)23/h3-9,11,17H,10,12H2 ,1-2H3,(H,25,26)/p+1/t17- /m1/s1; BCEJXMPUFHXHBT-QGZVFWFLSA-O |
C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3ccc c4ccccc34)C(O)=O; C[NH+](C)C1=C2N([C@H]( CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4; C[N H+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccc cc34)C(O)=O; C[NH+](C)C1=C2N(C(CS2)C(=O) O)C(=O)C=C1Cc3cccc4c3cccc4 |
[(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
| 20686 | C8O ZINC000004313545 |
2 | C9 H11 N3 O4 | InChI=1S/C9H11N3O4/c10-3- 4-11-8-2-1-6(12(15)16)5-7 (8)9(13)14/h1-2,5,11H,3-4 ,10H2,(H,13,14); PGIQBPZLZVDGHP-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN; NCCN c1ccc(cc1C(O)=O)[N+]([O-])=O |
2-(2-azanylethylamino)-5-nitro-benzoic acid |
| 20687 | C8P CHEMBL260403 ZINC000049952316 |
2 | C38 H67 N O9 | InChI=1S/C38H67NO9/c1-2-3 -4-5-6-7-8-9-10-11-14-20- 25-31(41)34(43)30(28-47-3 8-37(46)36(45)35(44)32(27 -40)48-38)39-33(42)26-21- 15-12-13-17-22-29-23-18-1 6-19-24-29/h16,18-19,23-2 4,30-32,34-38,40-41,43-46 H,2-15,17,20-22,25-28H2,1 H3,(H,39,42)/t30-,31+,32+ ,34-,35-,36-,37+,38-/m0/s 1; YEKLGTQAMSELFI-ZORUMLJWSA-N |
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)CCCCCCCc2ccccc2)O)O; 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)CCCCCCCc2 ccccc2; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O )C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2; CCC CCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O )NC(=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCC CC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH ](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2ccccc2 |
N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide; (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL |
| 20688 | C8Q CHEMBL2079292 ZINC000084672585 |
2 | C20 H17 N O4 S | InChI=1S/C20H17NO4S/c1-25 -18-14(9-13-7-4-6-12-5-2- 3-8-15(12)13)10-17(22)21- 16(20(23)24)11-26-19(18)2 1/h2-8,10,16H,9,11H2,1H3, (H,23,24)/t16-/m0/s1; PPMCZEBJGJNUJF-INIZCTEOSA-N |
COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3c ccc4c3cccc4; COC1=C2SC[CH](N2C(=O)C=C1Cc 3cccc4ccccc34)C(O)=O; COC1=C2SC[C@H](N2C (=O)C=C1Cc3cccc4ccccc34)C(O)=O; COC1=C2N (C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4 |
(3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
| 20689 | C8R ZINC000103535653 |
2 | C15 H21 N5 O14 P2 | InChI=1S/C15H21N5O14P2/c1 6-15-18-6-11-17-3-19(12(6 )25)13-9(23)7(21)4(32-13) 1-30-35(26,27)34-36(28,29 )31-2-5-8(22)10(24)14(33- 5)20(11)15/h3-5,7-10,13-1 4,21-24H,1-2H2,(H2,16,18) (H,26,27)(H,28,29)/t4-,5- ,7-,8-,9-,10-,13-,14-/m1/ s1; RNYBVHDVCKIICB-AIKIOGRUSA-N |
C1C2C(C(C(O2)n3c4c(nc3N)C(=O)N(C=N4)C5C( C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O; C1 [C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3N) C(=O)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5 )COP(=O)(OP(=O)(O1)O)O)O)O)O)O; Nc1nc2C( =O)[N]3C=Nc2n1[CH]4O[CH](CO[P](O)(=O)O[P ](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH]( O)[CH]4O; O=C2N3C=Nc1n(c(nc12)N)C5OC(COP (=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O; Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[ P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H ](O)[C@@H]5O)[C@@H](O)[C@H]4O |
8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose |
| 20690 | C8S | 2 | C18 H29 N3 O3 | InChI=1S/C18H29N3O3/c19-6 -12-1-11-2-13(11)21(12)15 (22)14(20)16-3-10-4-17(23 ,7-16)9-18(24,5-10)8-16/h 10-14,23-24H,1-9,19-20H2/ t10-,11-,12+,13+,14-,16-, 17+,18-/m1/s1; NFCLGRKAEZJOPE-KAARGAEXSA-N |
NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N )C34CC5C[C@](O)(C[C@](O)(C5)C3)C4; C1C2C C2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O )O)N; C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O) [C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O) N; NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34C C5C[C](O)(C[C](O)(C5)C3)C4; C1C2(CC3(CC1 (CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O |
(2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one |
| 20691 | C8U CHEMBL513599 ZINC000100001883 |
3 | C16 H15 F3 N2 O4 | InChI=1S/C16H15F3N2O4/c1- 8-12(15(22)25-3)13(14(21( 23)24)9(2)20-8)10-6-4-5-7 -11(10)16(17,18)19/h4-7,1 3,20H,1-3H3/t13-/m0/s1; ZFLWDHHVRRZMEI-ZDUSSCGKSA-N |
COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F) F)[N](=O)=O)C; COC(=O)C1=C(C)NC(=C([C@H] 1c2ccccc2C(F)(F)F)[N](=O)=O)C; CC1=C(C(C (=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)O C; CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2cccc c2C(F)(F)F)C(=O)OC |
methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate |
| 20692 | C8V | 7 | C13 H23 N5 O7 S | InChI=1S/C13H23N5O7S/c19- 8-18-7-10(17-25-26(22,23) 24)3-4-11(18)13(21)16-15- 12(20)9-2-1-5-14-6-9/h8-1 1,14,17H,1-7H2,(H,15,20)( H,16,21)(H,22,23,24)/t9-, 10-,11+/m1/s1; KMYLRFCWFBWPGR-MXWKQRLJSA-N |
O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O) NNC(=O)[CH]2CCCNC2; C1CC(CNC1)C(=O)NNC(= O)C2CCC(CN2C=O)NOS(=O)(=O)O; O[S](=O)(=O )ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[ C@@H]2CCCNC2; O=S(ONC1CN(C=O)C(CC1)C(=O) NNC(C2CNCCC2)=O)(O)=O; C1C[C@H](CNC1)C(= O)NNC(=O)[C@@H]2CC[C@H](CN2C=O)NOS(=O)(= O)O |
(2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide; OPEN FORM - Zidebactam |
| 20693 | C8W | 1 | C20 H19 N5 O5 S | InChI=1S/C20H19N5O5S/c1-2 9-11-5-4-9(7-12(11)30-6-2 -3-13(26)27)14-10(8-21)18 (23)25-20-15(14)16(22)17( 31-20)19(24)28/h4-5,7H,2- 3,6,22H2,1H3,(H2,23,25)(H 2,24,28)(H,26,27); AOCGBLZWUILERQ-UHFFFAOYSA-N |
COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc( C(N)=O)c(N)c23; COc1ccc(cc1OCCCC(=O)O)c2 c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N |
4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid |
| 20694 | C8X ZINC000002040111 |
3 | C12 H14 O6 | InChI=1S/C12H14O6/c13-5-7 -17-11(15)9-1-2-10(4-3-9) 12(16)18-8-6-14/h1-4,13-1 4H,5-8H2; QPKOBORKPHRBPS-UHFFFAOYSA-N |
OCCOC(=O)c1ccc(cc1)C(=O)OCCO; c1cc(ccc1C (=O)OCCO)C(=O)OCCO |
bis(2-hydroxyethyl) benzene-1,4-dicarboxylate; bis(2-hydroxyethyl) terephthalate |
| 20695 | C8Y | 6 | C7 H11 N3 O5 S | InChI=1S/C7H11N3O5S/c8-3- 7-2-1-6(4-10(7)5-11)9-15- 16(12,13)14/h5-7,9H,1-2,4 H2,(H,12,13,14)/t6-,7+/m1 /s1; QMRJJHLCVKRXGQ-RQJHMYQMSA-N |
O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1; C1CC(N(C C1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[C H]1CC[CH](C#N)N(C1)C=O; C1C[C@H](N(C[C@@ H]1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[ C@@H]1CC[C@@H](C#N)N(C1)C=O |
(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile; open form - WCK 4234 |
| 20696 | C8Z | 2 | C17 H17 N3 | InChI=1S/C17H17N3/c1-2-5- 13(6-3-1)15-7-4-12-20(15) 16-9-11-19-17-14(16)8-10- 18-17/h1-3,5-6,8-11,15H,4 ,7,12H2,(H,18,19)/t15-/m1 /s1; GUMMAYIOLPYJKE-OAHLLOKOSA-N |
c1ccc(cc1)C2CCCN2c3ccnc4c3cc[nH]4; C1C[C H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4; c1ccc (cc1)[C@H]2CCCN2c3ccnc4c3cc[nH]4; C1C[C@ @H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4 |
4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
| 20697 | C90 CHEMBL260091 DB07536 ZINC000029049396 |
5 | C24 H27 N3 O5 | InChI=1S/C24H27N3O5/c1-17 (28)22(24(30)26-31)25-23( 29)21-10-8-19(9-11-21)3-2 -18-4-6-20(7-5-18)16-27-1 2-14-32-15-13-27/h4-11,17 ,22,28,31H,12-16H2,1H3,(H ,25,29)(H,26,30)/t17-,22+ /m1/s1; FQYBTYFKOHPWQT-VGSWGCGISA-N |
C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN 3CCOCC3)cc2)C(=O)NO; C[C@@H](O)[C@H](NC( =O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O )NO; C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(c c1)C#Cc2ccc(cc2)CN3CCOCC3)O; CC(C(C(=O)N O)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3 )O; O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN 2CCOCC2)cc3)C(O)C |
N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide |
| 20698 | C91 CHEMBL1957258 ZINC000070463261 |
30 | C24 H18 N4 O | InChI=1S/C24H18N4O/c29-23 (26-19-13-12-17-7-1-2-8-1 8(17)15-19)16-28-22-11-4- 3-9-20(22)27-24(28)21-10- 5-6-14-25-21/h1-15H,16H2, (H,26,29); XYCMWFINXXFAFG-UHFFFAOYSA-N |
O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3nccc c3; c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3 c5ccccn5; O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4 ccc5ccccc5c4 |
N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide |
| 20699 | C92 CHEMBL487431 DB07537 |
2 | C21 H26 N4 O2 | InChI=1S/C21H26N4O2/c1-14 -6-7-16(20(26)23-11-10-15 -4-2-3-5-15)12-18(14)21(2 7)25-17-8-9-19(22)24-13-1 7/h6-9,12-13,15H,2-5,10-1 1H2,1H3,(H2,22,24)(H,23,2 6)(H,25,27); CLEGTVIMOPPIBR-UHFFFAOYSA-N |
O=C(NCCC1CCCC1)c3cc(C(=O)Nc2cnc(N)cc2)c( cc3)C; Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O) NCCC3CCCC3; Cc1ccc(cc1C(=O)Nc2ccc(N)nc2) C(=O)NCCC3CCCC3 |
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide |
| 20700 | C93 CHEMBL2420945 ZINC000096911041 |
2 | C13 H15 N O5 | InChI=1S/C13H15NO5/c15-8- 4-6-14(7-5-8)10-3-1-2-9(1 2(16)17)11(10)13(18)19/h1 -3,8,15H,4-7H2,(H,16,17)( H,18,19); WHCKCCDPUOWOSW-UHFFFAOYSA-N |
c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O; O =C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O; OC1C CN(CC1)c2cccc(C(O)=O)c2C(O)=O |
3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid; 3-(4-hydroxypiperidine-1-yl) phthalic acid |
| 20701 | C94 CHEMBL233970 DB07538 ZINC000014963245 |
2 | C15 H10 F3 N3 O4 S2 | InChI=1S/C15H10F3N3O4S2/c 16-15(17,18)9-5-7(1-4-12( 9)27(20,23)24)10-3-2-8(25 -10)6-11-13(22)21-14(19)2 6-11/h1-6H,(H2,19,21,22)( H2,20,23,24)/b11-6-; RGVVHQNJKUNSFQ-WDZFZDKYSA-N |
O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C (F)(F)F)S(=O)(=O)N)cc3; N[S](=O)(=O)c1cc c(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O; [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F )(F)F)S(=O)(=O)N)S1; [H]/N=C/1\NC(=O)/C( =C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O )N)/S1; N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2 oc(cc2)\C=C3/SC(=N)NC3=O |
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE |
| 20702 | C95 CHEMBL233349 DB07539 ZINC000003029819 |
2 | C15 H10 N2 O4 S | InChI=1S/C15H10N2O4S/c16- 15-17-13(18)12(22-15)7-10 -5-6-11(21-10)8-1-3-9(4-2 -8)14(19)20/h1-7H,(H,19,2 0)(H2,16,17,18)/b12-7-; JLRKRQCTYQGDKJ-GHXNOFRVSA-N |
[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O )O)S1; [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3 ccc(cc3)C(=O)O)/S1; OC(=O)c1ccc(cc1)c2oc (cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(=[N@H])N 1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3; OC(=O)c1 ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O |
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID |
| 20703 | C96 CHEMBL231950 DB07540 ZINC000014963253 |
1 | C15 H13 N3 O4 S2 | InChI=1S/C15H13N3O4S2/c1- 8(13-14(19)18-15(16)23-13 )11-6-7-12(22-11)9-2-4-10 (5-3-9)24(17,20)21/h2-7H, 1H3,(H2,16,18,19)(H2,17,2 0,21)/b13-8-; AKFVRSQELXTCFW-JYRVWZFOSA-N |
CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC (=N)NC3=O; [H]/N=C/1\NC(=O)/C(=C(\C)/c2c cc(o2)c3ccc(cc3)S(=O)(=O)N)/S1; [H]N=C1N C(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)S(=O)(=O) N)S1; CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)= O)=C3/SC(=N)NC3=O; O=C1C(\SC(=[N@H])N1)= C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C |
4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE |
| 20704 | C97 | 1 | C15 H19 N3 O4 S | InChI=1S/C15H19N3O4S/c16- 10-15(19)18(11-13-2-1-9-2 2-13)8-7-12-3-5-14(6-4-12 )23(17,20)21/h1-6,9H,7-8, 10-11,16H2,(H2,17,20,21); FUWNKEOJTVZTMM-UHFFFAOYSA-N |
NCC(=O)N(CCc1ccc(cc1)[S](N)(=O)=O)Cc2occ c2; NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN )cc1; c1cc(oc1)CN(CCc2ccc(cc2)S(=O)(=O)N )C(=O)CN |
N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide |
| 20705 | C98 CHEMBL4115984 |
2 | C26 H26 Cl N3 O4 | InChI=1S/C26H26ClN3O4/c27 -23-14-18(10-11-22(23)19- 6-2-1-3-7-19)17-28-12-5-1 3-29-24(31)16-25(32)30-21 -9-4-8-20(15-21)26(33)34/ h1-4,6-11,14-15,28H,5,12- 13,16-17H2,(H,29,31)(H,30 ,32)(H,33,34); SLEBNFGMRDINFV-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)N c3cccc(c3)C(=O)O; OC(=O)c1cccc(NC(=O)CC( =O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1 |
3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid |
| 20706 | C99 ZINC000058632876 |
0 | C8 H13 N3 O6 | InChI=1S/C8H13N3O6/c1-3(1 2)5(9)8(17)10-6(15)7(16)1 1(8)2-4(13)14/h3,5,12,17H ,2,9H2,1H3,(H,10,15)(H,13 ,14)/t3-,5+,8-/m1/s1; QYFXMTPKEZLAPH-UWBRJAPDSA-N |
C[C@H]([C@@H]([C@]1(NC(=O)C(=O)N1CC(=O)O )O)N)O; C[CH](O)[CH](N)[C]1(O)NC(=O)C(=O )N1CC(O)=O; CC(C(C1(NC(=O)C(=O)N1CC(=O)O )O)N)O; C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O )C(=O)N1CC(O)=O; O=C(O)CN1C(=O)C(=O)NC1( O)C(N)C(O)C |
{(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID; CHROMOPHORE (THR-PHE-GLY) |
| 20707 | C9A CHEMBL1231636 ZINC000058632877 |
4 | C30 H29 Cl F N3 O5 S | InChI=1S/C30H29ClFN3O5S/c 1-33-11-13-34(14-12-33)28 -16-27-24(15-26(28)32)29( 36)25(30(37)40-19-21-3-7- 22(31)8-4-21)18-35(27)17- 20-5-9-23(10-6-20)41(2,38 )39/h3-10,15-16,18H,11-14 ,17,19H2,1-2H3; UNFJKYZUZIXOQX-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc (cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl; CN1 CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C =C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F; O=S( =O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O )OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C |
4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate |
| 20708 | C9B | 2 | C16 H16 N4 O | InChI=1S/C16H16N4O/c1-2-4 -12(5-3-1)15-11-21-9-8-20 (15)14-6-7-17-16-13(14)10 -18-19-16/h1-7,10,15H,8-9 ,11H2,(H,17,18,19)/t15-/m 1/s1; SHOIDMMLBCSHEP-OAHLLOKOSA-N |
C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34; c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4; C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc3 4; c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4 |
(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine |
| 20709 | C9C ZINC000004979133 |
13 | C10 H10 O5 | InChI=1S/C10H10O5/c11-5-6 -15-10(14)8-3-1-7(2-4-8)9 (12)13/h1-4,11H,5-6H2,(H, 12,13); BCBHDSLDGBIFIX-UHFFFAOYSA-N |
c1cc(ccc1C(=O)O)C(=O)OCCO; OCCOC(=O)c1cc c(cc1)C(O)=O |
4-(2-hydroxyethyloxycarbonyl)benzoic acid; monohydroxyethyl terephthalate |
| 20710 | C9D | 4 | C12 H21 N5 O7 S | InChI=1S/C12H21N5O7S/c18- 7-17-6-9(16-24-25(21,22)2 3)1-2-10(17)12(20)15-14-1 1(19)8-3-4-13-5-8/h7-10,1 3,16H,1-6H2,(H,14,19)(H,1 5,20)(H,21,22,23)/t8-,9-, 10+/m1/s1; MPNPDELHXLJIKQ-BBBLOLIVSA-N |
O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C( =O)NNC(=O)[C@@H]2CCNC2; O[S](=O)(=O)ON[C H]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC 2; O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2 )=O)(O)=O; C1CC(N(CC1NOS(=O)(=O)O)C=O)C( =O)NNC(=O)C2CCNC2; C1C[C@H](N(C[C@@H]1NO S(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2 |
(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide; open form - WCK 5153 |
| 20711 | C9E CHEMBL4087054 ZINC000071789022 |
2 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c1-2- 14-10(13)8-4-6-12-9-7(8)3 -5-11-9/h3-6H,2H2,1H3,(H, 11,12); CKCBQXQNAUHBDX-UHFFFAOYSA-N |
CCOC(=O)c1ccnc2c1cc[nH]2; CCOC(=O)c1ccnc 2[nH]ccc12 |
Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate |
| 20712 | C9F CHEMBL23 DB00343 ZINC000000621893 |
2 | C22 H26 N2 O4 S | InChI=1S/C22H26N2O4S/c1-1 5(25)28-20-21(16-9-11-17( 27-4)12-10-16)29-19-8-6-5 -7-18(19)24(22(20)26)14-1 3-23(2)3/h5-12,20-21H,13- 14H2,1-4H3/t20-,21+/m1/s1; HSUGRBWQSSZJOP-RTWAWAEBSA-N |
COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O )[CH]2OC(C)=O; COc1ccc(cc1)[C@@H]2Sc3ccc cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O; CC(=O) O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c 3ccc(cc3)OC; CC(=O)OC1C(Sc2ccccc2N(C1=O) CCN(C)C)c3ccc(cc3)OC |
Diltiazem |
| 20713 | C9G CHEMBL4169208 |
6 | C17 H13 N5 O2 | InChI=1S/C17H13N5O2/c1-21 -9-8-11-2-7-14(18-16(11)1 7(21)24)15-10-22(20-19-15 )12-3-5-13(23)6-4-12/h2-1 0,23H,1H3; KANBQBQJUNGFMT-UHFFFAOYSA-N |
CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)O ; c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=C c34)=O; CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4c cc(O)cc4 |
2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one |
| 20714 | C9H ZINC000005464211 |
7 | C7 H13 N3 S | InChI=1S/C7H13N3S/c1-2-3- 4-5-11-7-8-6-9-10-7/h6H,2 -5H2,1H3,(H,8,9,10); YDSWCAZMHZEBFW-UHFFFAOYSA-N |
CCCCCSc1[nH]ncn1; S(c1ncnn1)CCCCC | 5-(pentylsulfanyl)-1H-1,2,4-triazole |
| 20715 | C9I | 2 | C23 H23 N5 O3 | InChI=1S/C23H23N5O3/c1-2- 18(17-9-5-7-14-6-3-4-8-16 (14)17)27-22(29)20-13-28( 23(30)31-20)15-10-11-19(2 1(24)25)26-12-15/h3-12,18 ,20H,2,13H2,1H3,(H3,24,25 )(H,27,29)/t18-,20+/m0/s1; QAGBDIKHIHPMIP-AZUAARDMSA-N |
CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4 ccc(nc4)C(=N)N; [H]/N=C(/c1ccc(cn1)N2C[C @@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc 4)\N; CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2c cc(nc2)C(N)=N)c3cccc4ccccc34; CC[CH](NC( =O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cc cc4ccccc34 |
(5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide |
| 20716 | C9J CHEMBL4160035 |
4 | C17 H12 F N5 O2 | InChI=1S/C17H12FN5O2/c1-2 2-7-6-10-2-4-13(19-16(10) 17(22)25)14-9-23(21-20-14 )11-3-5-15(24)12(18)8-11/ h2-9,24H,1H3; VGLQAFZICPSJRO-UHFFFAOYSA-N |
CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4) F)O; c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3) c4ccc(c(c4)F)O; CN1C=Cc2ccc(nc2C1=O)c3cn (nn3)c4ccc(O)c(F)c4 |
2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one |
| 20717 | C9K | 0 | C5 H14 N2 O | InChI=1S/C5H14N2O/c1-5(6) 4-7-2-3-8/h5,7-8H,2-4,6H2 ,1H3/t5-/m0/s1; XALTWITXELVMHP-YFKPBYRVSA-N |
C[CH](N)CNCCO; C[C@@H](CNCCO)N; CC(CNCCO )N; C[C@H](N)CNCCO |
2-[[(2~{S})-2-azanylpropyl]amino]ethanol |
| 20718 | C9L | 2 | C12 H21 N5 | InChI=1S/C12H21N5/c1-3-9- 10(14-2)15-12(13)16-11(9) 17-7-5-4-6-8-17/h3-8H2,1- 2H3,(H3,13,14,15,16); IHEKCGZMPNDSRL-UHFFFAOYSA-N |
CCc1c(nc(nc1N2CCCCC2)N)NC; CCc1c(NC)nc(N )nc1N2CCCCC2 |
5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
| 20719 | C9M ZINC000033832528 |
1 | C11 H14 O3 | InChI=1S/C11H14O3/c1-13-7 -3-4-9-5-6-10(12)11(8-9)1 4-2/h3-6,8,12H,7H2,1-2H3/ b4-3+; SBENKNZHVXGNTP-ONEGZZNKSA-N |
COCC=Cc1ccc(c(c1)OC)O; COC/C=C/c1ccc(O)c (OC)c1; COCC=Cc1ccc(O)c(OC)c1; Oc1ccc(cc 1OC)/C=C/COC; COC/C=C/c1ccc(c(c1)OC)O |
2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol |
| 20720 | C9N ZINC000039077987 |
0 | C6 H16 N2 O | InChI=1S/C6H16N2O/c1-6(7) 5-8(2)3-4-9/h6,9H,3-5,7H2 ,1-2H3/t6-/m0/s1; RVKPNBCSECRBTR-LURJTMIESA-N |
C[C@@H](CN(C)CCO)N; C[CH](N)CN(C)CCO; C[ C@H](N)CN(C)CCO; CC(CN(C)CCO)N |
2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol |
| 20721 | C9O CHEMBL4542865 |
1 | C21 H14 Br F2 N7 O3 S | InChI=1S/C21H14BrF2N7O3S/ c1-34-21-14-7-11(9-25-20( 14)27-28-21)17-10-31(30-2 6-17)19-15(23)5-6-16(18(1 9)24)29-35(32,33)13-4-2-3 -12(22)8-13/h2-10,29H,1H3 ,(H,25,27,28); XBRQXNKVCFFZSD-UHFFFAOYSA-N |
COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N [S](=O)(=O)c5cccc(Br)c5)c4F; COc1c2cc(cn c2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O) c5cccc(c5)Br)F |
~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide |
| 20722 | C9P CHEMBL1084081 DB07541 ZINC000169748499 |
2 | C17 H14 B N O8 S3 | InChI=1S/C17H14BNO8S3/c20 -17(21)14-7-6-11(18(22)23 )8-15(14)19-30(26,27)16-9 -13(10-28-16)29(24,25)12- 4-2-1-3-5-12/h1-10,19,22- 23H,(H,20,21); JJPKFZAOXOEFHQ-UHFFFAOYSA-N |
B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O )c3ccccc3)C(=O)O)(O)O; OB(O)c1ccc(C(O)=O )c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccc cc3)c1; O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc( B(O)O)ccc2C(=O)O)c3ccccc3 |
4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid; 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID |
| 20723 | C9Q CHEMBL4104130 |
2 | C16 H14 Cl N3 O | InChI=1S/C16H14ClN3O/c1-2 -18-16(21)14-9-13-12(6-7- 19-15(13)20-14)10-4-3-5-1 1(17)8-10/h3-9H,2H2,1H3,( H,18,21)(H,19,20); AWWOSFPXOHAONT-UHFFFAOYSA-N |
CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1; CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl |
4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide |
| 20724 | C9R CHEMBL4468296 |
1 | C25 H17 F2 N7 O3 S | InChI=1S/C25H17F2N7O3S/c1 -37-25-17-11-15(12-28-24( 17)30-31-25)20-13-34(33-2 9-20)23-18(26)9-10-19(22( 23)27)32-38(35,36)21-8-4- 6-14-5-2-3-7-16(14)21/h2- 13,32H,1H3,(H,28,30,31); RCRNSDSDZVDENT-UHFFFAOYSA-N |
COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N [S](=O)(=O)c5cccc6ccccc56)c4F; COc1c2cc( cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(= O)c5cccc6c5cccc6)F |
~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide |
| 20725 | C9T ZINC000002048303 |
0 | C9 H18 O2 | InChI=1S/C9H18O2/c1-3-4-5 -6-7-8(2)9(10)11/h8H,3-7H 2,1-2H3,(H,10,11)/t8-/m1/ s1; YSEQNZOXHCKLOG-MRVPVSSYSA-N |
CCCCCC[C@@H](C)C(O)=O; CCCCCCC(C)C(=O)O; CCCCCC[C@@H](C)C(=O)O; CCCCCC[CH](C)C(O )=O |
(2~{R})-2-methyloctanoic acid |
| 20726 | C9U CHEMBL5886480 |
1 | C24 H26 N8 | InChI=1S/C24H26N8/c1-2-32 -17-21(23(30-32)18-4-3-10 -26-16-18)22-9-11-27-24(2 9-22)28-19-5-7-20(8-6-19) 31-14-12-25-13-15-31/h3-1 1,16-17,25H,2,12-15H2,1H3 ,(H,27,28,29); FOCILHGCJYYBPA-UHFFFAOYSA-N |
CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc 4)N5CCNCC5; CCn1cc(c2ccnc(Nc3ccc(cc3)N4C CNCC4)n2)c(n1)c5cccnc5 |
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine |
| 20727 | C9V | 1 | C82 H139 B F2 N2 O18 P2 | InChI=1S/C82H139BF2N2O18P 2/c1-9-12-15-18-21-24-27- 30-33-36-39-42-45-48-51-5 6-77(89)98-63-74(104-79(9 1)58-53-50-47-44-41-38-35 -32-29-26-23-20-17-14-11- 3)65-100-107(95,96)102-67 -75(105-80(92)59-54-55-76 -81-68(4)60-70(6)86(81)83 (84,85)87-71(7)61-69(5)82 (76)87)66-101-106(93,94)9 9-64-73(62-97-72(8)88)103 -78(90)57-52-49-46-43-40- 37-34-31-28-25-22-19-16-1 3-10-2/h30-35,60-61,73-75 H,9-29,36-59,62-67H2,1-8H 3,(H,93,94)(H,95,96)/b33- 30+,34-31+,35-32+/t73-,74 +,75+/m0/s1; GDYLGRNGCDWDQL-UUEIIFSHSA-N |
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O )(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](COC(C) =O)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCC 1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13 )C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC; [B-]1(n 2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC(=O)OC( COP(=O)(O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CC CCCCCCC)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CC CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C)C)(F) F; [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)C CCC(=O)O[C@H](COP(=O)(O)OC[C@H](COC(=O)C )OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC [C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O )CCCCCCC/C=C/CCCCCCCC)C)C)(F)F; CCCCCCCC C=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH] (CO[P](O)(=O)OC[CH](COC(C)=O)OC(=O)CCCCC CCC=CCCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2 [B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCC CCC=CCCCCCCCC; C1(=CC(=[N+]3C1=C(CCCC(OC (COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCC C)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[ C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C @H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F) F)C)C)C |
[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron |
| 20728 | C9W | 2 | C21 H23 F N4 O5 S | InChI=1S/C21H23FN4O5S/c1- 11-4-14-17(6-15(11)22)31- 7-16(19(14)27)25-32(29,30 )18-5-13(12(2)24-18)20(28 )26-9-21(3,8-23)10-26/h4- 6,16,19,24-25,27H,7,9-10H 2,1-3H3/t16-,19+/m1/s1; DVBFWVCOVWFHLA-APWZRJJASA-N |
Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)( =O)N[CH]3COc4cc(F)c(C)cc4[CH]3O; Cc1[nH] c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@ @H]3COc4cc(F)c(C)cc4[C@@H]3O; N#CC1(C)CN (C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc (F)c(C)cc2C1O; Cc1cc2c(cc1F)OC[C@H]([C@H ]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C 4)(C)C#N; Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O )c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N |
4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide |
| 20729 | C9X ZINC000038139973 |
0 | C34 H38 N3 O7 P | InChI=1S/C34H38N3O7P/c1-2 4-30(33(38)42-19-18-36(28 -15-9-6-10-16-28)21-26-12 -7-5-8-13-26)31(27-14-11- 17-29(20-27)37(39)40)32(2 5(2)35-24)45(41)43-22-34( 3,4)23-44-45/h5-17,20,31, 35H,18-19,21-23H2,1-4H3/t 31-/m1/s1; NSVFSAJIGAJDMR-WJOKGBTCSA-N |
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3c ccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4) c5ccccc5; CC1=C([C@H](C(=C(N1)C)P2(=O)OC C(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)O CCN(Cc4ccccc4)c5ccccc5; CC1=C([C@@H](c2c ccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OC C(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5; CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C( C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4c cccc4)c5ccccc5 |
2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate |
| 20730 | C9Y CHEMBL4170679 |
2 | C18 H12 F N5 O4 | InChI=1S/C18H12FN5O4/c19- 12-7-11(2-4-15(12)25)24-8 -14(21-22-24)13-3-1-10-5- 6-23(9-16(26)27)18(28)17( 10)20-13/h1-8,25H,9H2,(H, 26,27); JIHPTULEFOYNCY-UHFFFAOYSA-N |
c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C 4)CC(=O)O)F)O; O=C4N(C=Cc3ccc(c2cn(c1cc( c(cc1)O)F)nn2)nc34)CC(O)=O; OC(=O)CN1C=C c2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4 |
{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid |
| 20731 | C9Z | 2 | C35 H34 F N5 O5 | InChI=1S/C35H34FN5O5/c1-1 9(2)34-31(32(39-46-34)21- 4-8-23(36)9-5-21)22-12-13 -37-30(14-22)38-35(44)26- 15-25(20-6-10-24(45-3)11- 7-20)27-16-40-18-29(42)33 (43)28(40)17-41(26)27/h4- 15,19,28-29,33,42-43H,16- 18H2,1-3H3,(H,37,38,44)/t 28-,29+,33-/m0/s1; VRODZCFGQSWGFE-FBXLTAPESA-N |
COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H]( O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc( F)cc7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F) c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([ C@@H](CN6C5)O)O)c7ccc(cc7)OC; COc1ccc(cc 1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(= O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC( =O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)O C |
(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide |
| 20732 | CA DB14577 |
49918 | Ca | InChI=1S/Ca/q+2; BHPQYMZQTOCNFJ-UHFFFAOYSA-N |
[Ca++]; [Ca+2] | CALCIUM ION |
| 20733 | CA0 ZINC000096095103 |
15 | C11 H15 N6 O8 P | InChI=1S/C11H15N6O8P/c12- 8-5-9(15-2-14-8)17(3-16-5 )10-7(19)6(18)4(24-10)1-2 3-26(21,22)25-11(13)20/h2 -4,6-7,10,18-19H,1H2,(H2, 13,20)(H,21,22)(H2,12,14, 15)/t4-,6-,7-,10-/m1/s1; CHSNPOFVFYPELH-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O C(=O)N)O)O)N; O=P(OC(=O)N)(O)OCC3OC(n2cn c1c(ncnc12)N)C(O)C3O; NC(=O)O[P](O)(=O)O C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]( [C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O )N; NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O )[CH]1O)n2cnc3c(N)ncnc23 |
5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine |
| 20734 | CA1 CHEMBL44115 ZINC000000388078 |
1 | C5 H10 O2 | InChI=1S/C5H10O2/c1-3-5(6 )7-4-2/h3-4H2,1-2H3; FKRCODPIKNYEAC-UHFFFAOYSA-N |
CCC(=O)OCC; O=C(OCC)CC; CCOC(=O)CC | ETHYL PROPIONATE |
| 20735 | CA2 DB04656 ZINC000012504452 |
13 | C16 H22 O6 | InChI=1S/C16H22O6/c17-13- 10-16(21,15(19)20)9-11(14 (13)18)5-4-8-22-12-6-2-1- 3-7-12/h1-3,6-7,11,13-14, 17-18,21H,4-5,8-10H2,(H,1 9,20)/t11-,13+,14+,16-/m0 /s1; SCUFESRLGCQXRX-DCDXPUDHSA-N |
c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O; O [C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@ H]1O)C(O)=O; O[CH]1C[C](O)(C[CH](CCCOc2c cccc2)[CH]1O)C(O)=O; O=C(O)C2(O)CC(O)C(O )C(CCCOc1ccccc1)C2; c1ccc(cc1)OCCC[C@H]2 C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O |
(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID; 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID |
| 20736 | CA3 DB01777 |
1 | C36 H54 N9 O17 P3 S | InChI=1S/C36H54N9O17P3S/c 1-36(2,31(49)34(50)40-13- 11-27(47)39-14-16-66-15-6 -5-9-26(46)38-12-10-22-17 -41-24-8-4-3-7-23(22)24)1 9-59-65(56,57)62-64(54,55 )58-18-25-30(61-63(51,52) 53)29(48)35(60-25)45-21-4 4-28-32(37)42-20-43-33(28 )45/h3-4,7-8,17,20-21,25, 29-31,35,41,48-49H,5-6,9- 16,18-19H2,1-2H3,(H,38,46 )(H,39,47)(H,40,50)(H,54, 55)(H,56,57)(H2,37,42,43) (H2,51,52,53)/t25-,29-,30 -,31+,35-/m1/s1; RFOXOYXMKJPZDH-VTINEICCSA-N |
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCCC(= O)NCCc4c[nH]c5c4cccc5)O; CC(C)(CO[P](O)( =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H] (O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c 5ccccc45; CC(C)(CO[P](O)(=O)O[P](O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC CCC(=O)NCCc4c[nH]c5ccccc45; O=C(NCCc2c1c cccc1nc2)CCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C )COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc3 4)N)C(O)C5OP(=O)(O)O; CC(C)(COP(=O)(O)OP (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP( =O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc 4c[nH]c5c4cccc5)O |
COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE |
| 20737 | CA4 CHEMBL139835 DB04839 ZINC000003814423 |
1 | C24 H29 Cl O4 | InChI=1S/C24H29ClO4/c1-12 (26)24(29-13(2)27)8-6-16- 14-10-20(25)19-11-21(28)1 5-9-18(15)23(19,4)17(14)5 -7-22(16,24)3/h10-11,14-1 8H,5-9H2,1-4H3/t14-,15+,1 6-,17-,18-,22-,23-,24-/m0 /s1; UWFYSQMTEOIJJG-FDTZYFLXSA-N |
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H ]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl )C)OC(=O)C; CC(=O)O[C]1(CC[CH]2[CH]3C=C( Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C] 12C)C(C)=O; CC(=O)O[C@@]1(CC[C@H]2[C@@H] 3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C) [C@H]3CC[C@]12C)C(C)=O; CC(=O)C1(CCC2C1( CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O) C; O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C( =O)C)CCC12)C)C3(C)C5CC45 |
CYPROTERONE ACETATE |
| 20738 | CA5 DB03341 |
1 | C33 H47 Br N9 O17 P3 S | InChI=1S/C33H47BrN9O17P3S /c1-33(2,28(47)31(48)38-8 -6-23(44)37-9-10-64-14-24 (45)36-7-5-18-12-39-21-4- 3-19(34)11-20(18)21)15-57 -63(54,55)60-62(52,53)56- 13-22-27(59-61(49,50)51)2 6(46)32(58-22)43-17-42-25 -29(35)40-16-41-30(25)43/ h3-4,11-12,16-17,22,26-28 ,32,39,46-47H,5-10,13-15H 2,1-2H3,(H,36,45)(H,37,44 )(H,38,48)(H,52,53)(H,54, 55)(H2,35,40,41)(H2,49,50 ,51)/t22-,26-,27-,28+,32- /m1/s1; BBDVCGJBELWXIQ-GMHMEAMDSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c( N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O )NCCc4c[nH]c5ccc(Br)cc45; CC(C)(COP(=O)( O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCC c4c[nH]c5c4cc(cc5)Br)O; CC(C)(CO[P](O)(= O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[ P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O) NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc4 5; Brc1ccc2c(c1)c(cn2)CCNC(=O)CSCCNC(=O) CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC C5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1 [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N CCc4c[nH]c5c4cc(cc5)Br)O |
COA-S-ACETYL 5-BROMOTRYPTAMINE |
| 20739 | CA6 ZINC000263620977 |
4 | C24 H42 N7 O18 P3 S | InChI=1S/C24H42N7O18P3S/c 1-24(2,19(34)22(35)27-8-6 -15(32)26-7-4-5-9-53(3,43 )44)11-46-52(41,42)49-51( 39,40)45-10-14-18(48-50(3 6,37)38)17(33)23(47-14)31 -13-30-16-20(25)28-12-29- 21(16)31/h12-14,17-19,23, 33-34H,4-11H2,1-3H3,(H,26 ,32)(H,27,35)(H,39,40)(H, 41,42)(H2,25,28,29)(H2,36 ,37,38)/t14-,17-,18-,19+, 23-/m1/s1; RMJJETDNMMDBND-NDZSKPAWSA-N |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H] 1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O) OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCS(=O) (=O)C)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O )n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O) NCCCC[S](C)(=O)=O; CC(C)(CO[P](O)(=O)O[P ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O) (O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC( =O)NCCCC[S](C)(=O)=O; CC(C)(COP(=O)(O)OP (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP( =O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O ; O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1 2)N)C(O)C3OP(=O)(O)O |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| 20740 | CA7 ZINC000098208730 |
4 | C25 H46 O11 | InChI=1S/C25H46O11/c26-13 -16-18(28)19(29)21(31)25( 34-16)36-23-17(14-27)35-2 4(22(32)20(23)30)33-12-8- 3-1-2-5-9-15-10-6-4-7-11- 15/h15-32H,1-14H2/t16-,17 -,18-,19+,20-,21-,22-,23- ,24-,25-/m1/s1; BEKAVONQUWHNMM-IYBATYGCSA-N |
O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C( O)C2O)C(O)C3O)CO; OC[C@H]1O[C@H](O[C@H]2 [C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3) O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; OC [CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC CCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH] 1O; C1CCC(CC1)CCCCCCCO[C@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H] ([C@@H]([C@H](O3)CO)O)O)O)O)O; C1CCC(CC1 )CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)C O)O)O)O)O)O |
7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 20741 | CA8 ZINC000263621139 |
4 | C29 H44 N7 O18 P3 S | InChI=1S/C29H44N7O18P3S/c 1-29(2,24(39)27(40)32-12- 10-20(37)31-11-6-7-13-58( 48,49)18-8-4-3-5-9-18)15- 51-57(46,47)54-56(44,45)5 0-14-19-23(53-55(41,42)43 )22(38)28(52-19)36-17-35- 21-25(30)33-16-34-26(21)3 6/h3-5,8-9,16-17,19,22-24 ,28,38-39H,6-7,10-15H2,1- 2H3,(H,31,37)(H,32,40)(H, 44,45)(H,46,47)(H2,30,33, 34)(H2,41,42,43)/t19-,22- ,23-,24+,28-/m1/s1; VRGBEUJWLKBAGR-VXAHOBLNSA-N |
O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C (C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c( ncnc23)N)C(O)C4OP(=O)(O)O; CC(C)(CO[P@]( =O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]( [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C @H](C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4) O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N) ncnc23)[CH](O)C(=O)NCCC(=O)NCCCC[S](=O)( =O)c4ccccc4; CC(C)(COP(=O)(O)OP(=O)(O)OC C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C (C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c( N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S]( =O)(=O)c4ccccc4 |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl] hydrogen phosphate |
| 20742 | CA9 ZINC000095920587 |
2 | C27 H42 O3 | InChI=1S/C27H42O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h9,16,18-19,22-2 5,28-30H,6-8,12-15,17H2,1 -5H3/t18-,19-,22-,23-,24- ,25-,27-/m1/s1; YCBJWNMIMDLOPD-ADFBMCJESA-N |
CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC (C)(C)O)C)O; C[C@H]1[C@@H](CC(=C[C@H]1O) C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)C CCC(C)(C)O)C)O; C[C@H](CCCC(C)(C)O)[C@H] 1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O) [C@@H](C)[C@H](O)C3; OC3C=C(C#CC1=CCCC2( C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C; C[CH ](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C #CC3=C[CH](O)[CH](C)[CH](O)C3 |
(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol |
| 20743 | CAA DB03059 ZINC000096014521 |
127 | C25 H40 N7 O18 P3 S | InChI=1S/C25H40N7O18P3S/c 1-13(33)8-16(35)54-7-6-27 -15(34)4-5-28-23(38)20(37 )25(2,3)10-47-53(44,45)50 -52(42,43)46-9-14-19(49-5 1(39,40)41)18(36)24(48-14 )32-12-31-17-21(26)29-11- 30-22(17)32/h11-12,14,18- 20,24,36-37H,4-10H2,1-3H3 ,(H,27,34)(H,28,38)(H,42, 43)(H,44,45)(H2,26,29,30) (H2,39,40,41)/t14-,18-,19 -,20+,24-/m1/s1; OJFDKHTZOUZBOS-CITAKDKDSA-N |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C )(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3 c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC(=O )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn c3c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC( =O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)( O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c 2ncnc3N)O)OP(=O)(O)O)O; CC(=O)CC(=O)SCCN C(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)O; O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C( C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n cnc12)N)C(O)C3OP(=O)(O)O |
ACETOACETYL-COENZYME A |
| 20744 | CAB ZINC000002046953 |
2 | C5 H9 N O5 | InChI=1S/C5H9NO5/c6-3(4(8 )9)1-5(10,11)2-7/h2-3,10- 11H,1,6H2,(H,8,9)/t3-/m0/ s1; NKTBKFGHLWDKLW-VKHMYHEASA-N |
O=CC(O)(O)CC(C(=O)O)N; N[CH](CC(O)(O)C=O )C(O)=O; N[C@@H](CC(O)(O)C=O)C(O)=O; C(C (C(=O)O)N)C(C=O)(O)O; C([C@@H](C(=O)O)N) C(C=O)(O)O |
4,4-dihydroxy-5-oxo-L-norvaline |
| 20745 | CAC | 54 | C2 H6 As O2 | InChI=1S/C2H7AsO2/c1-3(2, 4)5/h1-2H3,(H,4,5)/p-1; OGGXGZAMXPVRFZ-UHFFFAOYSA-M |
C[As](=O)(C)[O-]; C[As](C)([O-])=O; [O-] [As](=O)(C)C |
CACODYLATE ION; dimethylarsinate |
| 20746 | CAD CHEMBL1231644 DB02994 |
4 | C2 H7 As O2 | InChI=1S/C2H7AsO2/c1-3(2, 4)5/h1-2H3,(H,4,5); OGGXGZAMXPVRFZ-UHFFFAOYSA-N |
O=[As](O)(C)C; C[As](=O)(C)O; C[As](C)(O )=O |
CACODYLIC ACID; HYDROXYDIMETHYLARSINE OXIDE |
| 20747 | CAE DB04501 |
1 | C10 H18 | InChI=1S/C10H18/c1-9(2)8- 4-6-10(9,3)7-5-8/h8H,4-7H 2,1-3H3/t8-,10+; BEWYHVAWEKZDPP-WAAGHKOSSA-N |
CC1(C2CCC1(CC2)C)C; CC2(C)C1CCC2(CC1)C; CC12CCC(CC1)C2(C)C |
CAMPHANE |
| 20748 | CAF DB03676 |
0 | C5 H12 As N O3 S | InChI=1S/C5H12AsNO3S/c1-6 (2,10)11-3-4(7)5(8)9/h4H, 3,7H2,1-2H3,(H,8,9)/t4-/m 0/s1; HBKZDQYWGRUTJX-BYPYZUCNSA-N |
C[As](=O)(C)SC[C@@H](C(=O)O)N; C[As](=O) (C)SCC(C(=O)O)N; C[As](C)(=O)SC[CH](N)C( O)=O; O=C(O)C(N)CS[As](=O)(C)C; C[As](C) (=O)SC[C@H](N)C(O)=O |
S-DIMETHYLARSINOYL-CYSTEINE; CYSTEIN-S-YL CACODYLATE |
| 20749 | CAG ZINC000024574803 |
5 | C18 H23 N6 O16 P3 | InChI=1S/C18H23N6O16P3/c1 -8(9-4-2-3-5-10(9)24(28)2 9)38-42(32,33)40-43(34,35 )39-41(30,31)36-6-11-13(2 5)14(26)17(37-11)23-7-20- 12-15(23)21-18(19)22-16(1 2)27/h2-5,7-8,11,13-14,17 ,25-26H,6H2,1H3,(H,30,31) (H,32,33)(H,34,35)(H3,19, 21,22,27)/t8-,11-,13-,14- ,17-/m1/s1; NYWDUFBXCCSYMK-JPDTYCKISA-N |
[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O) OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O) C4O)C; C[C@H](c1ccccc1[N+](=O)[O-])O[P@] (=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4= O)N)O)O; C[C@@H](O[P@@](O)(=O)O[P@](O)(= O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+] ([O-])=O; CC(c1ccccc1[N+](=O)[O-])OP(=O) (O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4 c3N=C(NC4=O)N)O)O; C[CH](O[P](O)(=O)O[P] (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]( [O-])=O |
GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER] |
| 20750 | CAH DB02817 |
9 | C10 H16 O2 | InChI=1S/C10H16O2/c1-9(2) 6-4-8(12)10(9,3)5-7(6)11/ h6-7,11H,4-5H2,1-3H3/t6-, 7+,10-/m0/s1; DJQYBVLXBVJHMU-PJKMHFRUSA-N |
CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O; CC1( [C@H]2CC(=O)[C@@]1(C[C@H]2O)C)C; CC1(C)[ CH]2CC(=O)[C]1(C)C[CH]2O; CC1(C2CC(=O)C1 (CC2O)C)C; O=C1CC2C(C)(C1(CC2O)C)C |
5-EXO-HYDROXYCAMPHOR |
| 20751 | CAI CHEMBL1231649 DB11383 |
0 | C42 H67 N O16 | InChI=1S/C42H67NO16/c1-21 (2)16-32(47)57-40-25(6)53 -34(20-42(40,8)50)58-37-2 4(5)54-41(36(49)35(37)43( 9)10)59-38-27(14-15-44)17 -22(3)28(46)12-13-29-30(5 6-29)18-23(4)52-33(48)19- 31(39(38)51-11)55-26(7)45 /h12-13,15,21-25,27,29-31 ,34-41,49-50H,14,16-20H2, 1-11H3/b13-12+/t22-,23-,2 4-,25+,27+,29+,30+,31-,34 +,35-,36-,37-,38+,39+,40+ ,41+,42-/m1/s1; FQVHOULQCKDUCY-OGHXVOSASA-N |
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[ C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H ]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@]( C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@ H]([C@H]3O)N(C)C)OC(C)=O; CC1CC(C(C(C(CC (=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C (C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C) (C)O)N(C)C)O)CC=O; O=C(OC1C(O)(C)CC(OC1C )OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC 3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC (C)C; CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[ CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH] 3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O )CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C )=O; C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H] (CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1= O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H ]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H]( O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O |
CARBOMYCIN A |
| 20752 | CAJ ZINC000098208731 |
4 | C26 H44 N7 O18 P3 | InChI=1S/C26H44N7O18P3/c1 -4-46-17(35)7-5-6-9-28-16 (34)8-10-29-24(38)21(37)2 6(2,3)12-48-54(44,45)51-5 3(42,43)47-11-15-20(50-52 (39,40)41)19(36)25(49-15) 33-14-32-18-22(27)30-13-3 1-23(18)33/h13-15,19-21,2 5,36-37H,4-12H2,1-3H3,(H, 28,34)(H,29,38)(H,42,43)( H,44,45)(H2,27,30,31)(H2, 39,40,41)/t15-,19-,20-,21 +,25-/m1/s1; OMRRJLLNJAFEOX-ZMHDXICWSA-N |
CCOC(=O)CCCCNC(=O)CCNC(=O)[C@@H](C(C)(C) CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H] ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O) (O)O)O; CCOC(=O)CCCCNC(=O)CCNC(=O)[C@H]( O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1 O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc 3c(N)ncnc23; CCOC(=O)CCCCNC(=O)CCNC(=O)C (C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1) n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCOC(=O)C CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)( =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O [P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(OCC)CC CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP( =O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(= O)(O)O |
ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate |
| 20753 | CAK ZINC000038955195 |
1 | C7 H15 O8 P | InChI=1S/C7H15O8P/c8-4-1- 3(2-15-16(12,13)14)5(9)7( 11)6(4)10/h3-11H,1-2H2,(H 2,12,13,14)/t3-,4-,5-,6+, 7+/m1/s1; FPLZFJHCPYNBEO-OVHBTUCOSA-N |
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O )O)COP(=O)(O)O; O[CH]1C[CH](CO[P](O)(O)= O)[CH](O)[CH](O)[CH]1O; O=P(O)(O)OCC1CC( O)C(O)C(O)C1O; C1C(C(C(C(C1O)O)O)O)COP(= O)(O)O; O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@ @H](O)[C@H](O)[C@H]1O |
[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE; [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID |
| 20754 | CAL DB07542 ZINC000033626079 |
0 | C16 H31 N O3 | InChI=1S/C16H31NO3/c1-11( 2)8-13(16(19)20)10-15(18) 14(17)9-12-6-4-3-5-7-12/h 11-15,18H,3-10,17H2,1-2H3 ,(H,19,20)/t13-,14+,15+/m 1/s1; INCRGCAIRMMQQJ-ILXRZTDVSA-N |
CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O) =O; CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O; C C(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C (O)=O; O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1 ; CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N) O)C(=O)O |
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID |
| 20755 | CAM DB01744 ZINC000000967520 |
99 | C10 H16 O | InChI=1S/C10H16O/c1-9(2)7 -4-5-10(9,3)8(11)6-7/h7H, 4-6H2,1-3H3/t7-,10+/m1/s1; DSSYKIVIOFKYAU-XCBNKYQSSA-N |
CC1(C)[CH]2CC[C]1(C)C(=O)C2; CC1(C)[C@@H ]2CC[C@@]1(C)C(=O)C2; O=C1CC2CCC1(C)C2(C )C; CC1(C2CCC1(C(=O)C2)C)C; CC1([C@@H]2C C[C@]1(C(=O)C2)C)C |
CAMPHOR |
| 20756 | CAN CHEMBL1231652 DB02821 ZINC000001531042 |
5 | C4 H10 N2 O3 | InChI=1S/C4H10N2O3/c5-3(4 (7)8)1-2-9-6/h3H,1-2,5-6H 2,(H,7,8)/t3-/m0/s1; FQPGMQABJNQLLF-VKHMYHEASA-N |
C(CON)C(C(=O)O)N; C(CON)[C@@H](C(=O)O)N; NOCC[C@H](N)C(O)=O; O=C(O)C(N)CCON; NOC C[CH](N)C(O)=O |
CANALINE |
| 20757 | CAO DB01846 ZINC000098208732 |
20 | C21 H36 N7 O17 P3 S | InChI=1S/C21H36N7O17P3S/c 1-21(2,16(31)19(32)24-4-3 -12(29)23-5-6-49-40)8-42- 48(38,39)45-47(36,37)41-7 -11-15(44-46(33,34)35)14( 30)20(43-11)28-10-27-13-1 7(22)25-9-26-18(13)28/h9- 11,14-16,20,30-31,40H,3-8 H2,1-2H3,(H,23,29)(H,24,3 2)(H,36,37)(H,38,39)(H2,2 2,25,26)(H2,33,34,35)/t11 -,14-,15-,16+,20-/m1/s1; HWMGJMKHOJKGLQ-IBOSZNHHSA-N |
O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP (=O)(O)O; CC(C)(CO[P@@](O)(=O)O[P@@](O)( =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O) (O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCC C(=O)NCCSO; CC(C)(COP(=O)(O)OP(=O)(O)OCC 1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C( C(=O)NCCC(=O)NCCSO)O; CC(C)(CO[P@](=O)(O )O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H] (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C( =O)NCCC(=O)NCCSO)O; CC(C)(CO[P](O)(=O)O[ P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC (=O)NCCSO |
OXIDIZED COENZYME A |
| 20758 | CAP | 832 | C6 H14 O13 P2 | InChI=1S/C6H14O13P2/c7-3( 1-18-20(12,13)14)4(8)6(11 ,5(9)10)2-19-21(15,16)17/ h3-4,7-8,11H,1-2H2,(H,9,1 0)(H2,12,13,14)(H2,15,16, 17)/t3-,4-,6-/m1/s1; ITHCSGCUQDMYAI-ZMIZWQJLSA-N |
C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O) (O)O; O[CH](CO[P](O)(O)=O)[CH](O)[C](O)( CO[P](O)(O)=O)C(O)=O; O=P(O)(O)OCC(O)C(O )C(O)(C(=O)O)COP(=O)(O)O; C([C@H]([C@H]( [C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O) O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O) (CO[P](O)(O)=O)C(O)=O |
2-CARBOXYARABINITOL-1,5-DIPHOSPHATE |
| 20759 | CAQ CHEMBL280998 DB02232 ZINC000013512214 |
67 | C6 H6 O2 | InChI=1S/C6H6O2/c7-5-3-1- 2-4-6(5)8/h1-4,7-8H; YCIMNLLNPGFGHC-UHFFFAOYSA-N |
c1ccc(c(c1)O)O; Oc1ccccc1O | CATECHOL; 1,2-DIHYDROXYBENZENE |
| 20760 | CAR CHEMBL596186 DB02456 ZINC000001785780 |
7 | 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-CCXZUQQUSA-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; O=C1N=C(N)C=CN1C2OC(C(O)C2O)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)O |
CYTOSINE ARABINOSE-5'-PHOSPHATE |
| 20761 | CAS DB03963 |
0 | C5 H12 As N O2 S | InChI=1S/C5H12AsNO2S/c1-6 (2)10-3-4(7)5(8)9/h4H,3,7 H2,1-2H3,(H,8,9)/t4-/m0/s 1; UKLXSOVDMSQHMM-BYPYZUCNSA-N |
C[As](C)SC[CH](N)C(O)=O; C[As](C)SC[C@@H ](C(=O)O)N; O=C(O)C(N)CS[As](C)C; C[As]( C)SC[C@H](N)C(O)=O; C[As](C)SCC(C(=O)O)N |
S-(DIMETHYLARSENIC)CYSTEINE |
| 20762 | CAT CHEMBL1180004 DB02779 ZINC000001673414 |
5 | C15 H34 N | InChI=1S/C15H34N/c1-5-6-7 -8-9-10-11-12-13-14-15-16 (2,3)4/h5-15H2,1-4H3/q+1; VICYBMUVWHJEFT-UHFFFAOYSA-N |
CCCCCCCCCCCC[N+](C)(C)C; C(CCCC[N+](C)(C )C)CCCCCCC |
DODECANE-TRIMETHYLAMINE |
| 20763 | CAU DB07543 ZINC000001567835 |
15 | C18 H22 N2 O2 | InChI=1S/C18H22N2O2/c1-12 (2)19-10-13(21)11-22-17-9 -5-8-16-18(17)14-6-3-4-7- 15(14)20-16/h3-9,12-13,19 -21H,10-11H2,1-2H3/t13-/m 0/s1; BQXQGZPYHWWCEB-ZDUSSCGKSA-N |
CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O; CC( C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O; C C(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12; C C(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12; OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2 |
(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol; (S)-Carazolol |
| 20764 | CAV ZINC000033821245 |
0 | C15 H29 N O4 | InChI=1S/C15H29NO4/c1-9(2 )12(15(19)20)14(18)13(17) 11(16)8-10-6-4-3-5-7-10/h 9-14,17-18H,3-8,16H2,1-2H 3,(H,19,20)/t11-,12+,13+, 14+/m0/s1; VCIPTNRIUQKMFQ-REWJHTLYSA-N |
CC(C)[CH]([CH](O)[CH](O)[CH](N)CC1CCCCC1 )C(O)=O; O=C(O)C(C(C)C)C(O)C(O)C(N)CC1CC CCC1; CC(C)C(C(C(C(CC1CCCCC1)N)O)O)C(=O) O; CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCC C1)N)O)O)C(=O)O; CC(C)[C@H]([C@@H](O)[C@ H](O)[C@@H](N)CC1CCCCC1)C(O)=O |
5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID |
| 20765 | CAW CHEMBL490000 ZINC000045506150 |
1 | C18 H20 N2 O7 | InChI=1S/C18H20N2O7/c21-8 -12-13(22)14(23)15(24)17( 27-12)20-18(26)19-16(25)1 1-7-3-5-9-4-1-2-6-10(9)11 /h1-7,12-15,17,21-24H,8H2 ,(H2,19,20,25,26)/t12-,13 -,14+,15-,17-/m1/s1; VEHFJUDJKOIMSO-OWVAZHOYSA-N |
OC[CH]1O[CH](NC(=O)NC(=O)c2cccc3ccccc23) [CH](O)[CH](O)[CH]1O; c1ccc2c(c1)cccc2C( =O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O; OC[C@H] 1O[C@@H](NC(=O)NC(=O)c2cccc3ccccc23)[C@H ](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C(O )C1O)CO)NC(=O)c3c2ccccc2ccc3; c1ccc2c(c1 )cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@ @H]([C@H](O3)CO)O)O)O |
N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide |
| 20766 | CAX DB02906 ZINC000012502823 |
12 | C10 H18 O3 | InChI=1S/C10H18O3/c1-6-8( 11)4-7(5-9(12)13)10(6,2)3 /h6-7,9,12-13H,4-5H2,1-3H 3/t6-,7+/m1/s1; KAXFPJKKGITBPU-RQJHMYQMSA-N |
C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C; CC1C (=O)CC(C1(C)C)CC(O)O; O=C1C(C)C(C)(C)C(C C(O)O)C1; C[C@@H]1C(=O)C[C@H](C1(C)C)CC( O)O; C[CH]1C(=O)C[CH](CC(O)O)C1(C)C |
(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE; (2S,4S)-ALPHA-CAMPHOLINIC ACID |
| 20767 | CAY CHEMBL396416 DB04339 |
0 | C5 H9 N O4 S | InChI=1/C5H9NO4S/c6-3(5(9 )10)1-11-2-4(7)8/h3H,1-2, 6H2,(H,7,8)(H,9,10)/t3-/m 0/s1/f/h7,9H; GBFLZEXEOZUWRN-IQTGVIGADU |
N[CH](CSCC(O)=O)C(O)=O; C(C(C(=O)O)N)SCC (=O)O; O=C(O)C(N)CSCC(=O)O; C([C@@H](C(= O)O)N)SCC(=O)O; N[C@@H](CSCC(O)=O)C(O)=O |
CARBOXYMETHYLENECYSTEINE |
| 20768 | CAZ DB03530 ZINC000015598888 |
31 | C17 H19 N5 O7 S2 | InChI=1S/C17H19N5O7S2/c1- 7-5-30-13(21-10(7)14(25)2 6)8(4-23)19-12(24)11(9-6- 31-16(18)20-9)22-29-17(2, 3)15(27)28/h4,6,8,13H,1,5 H2,2-3H3,(H2,18,20)(H,19, 24)(H,25,26)(H,27,28)/b22 -11-/t8-,13-/m1/s1; VEHPZKIFULQYFS-BZXVCXBKSA-N |
CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O )C2N=C(C(=C)CS2)C(=O)O; CC(C)(C(=O)O)O/N =C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N =C(C(=C)CS2)C(=O)O; CC(C)(O\N=C(/C(=O)N[ C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc (N)n2)C(O)=O; CC(C)(ON=C(C(=O)N[CH](C=O) [CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O) =O; O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C( =C)CS1)C(=O)O)c2nc(sc2)N)(C)C |
ACYLATED CEFTAZIDIME |
| 20769 | CB0 ZINC000085478952 |
2 | C2 H2 Br2 | InChI=1S/C2H2Br2/c3-1-2-4 /h1-2H/b2-1-; UWTUEMKLYAGTNQ-UPHRSURJSA-N |
C(=C\Br)\Br; BrC=CBr; Br\C=C/Br; Br[C@H] =[C@H]Br; C(=CBr)Br |
CIS-DIBROMOETHENE |
| 20770 | CB1 CHEMBL23330 DB04253 ZINC000004475105 |
20 | C9 H8 N4 O5 | InChI=1S/C9H8N4O5/c10-9(1 4)5-3-7(11-1-2-11)8(13(17 )18)4-6(5)12(15)16/h3-4H, 1-2H2,(H2,10,14); WOCXQMCIOTUMJV-UHFFFAOYSA-N |
c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O -])C(=O)N; NC(=O)c1cc(N2CC2)c(cc1[N+]([O -])=O)[N+]([O-])=O; [O-][N+](=O)c1c(cc(c (c1)[N+]([O-])=O)N2CC2)C(=O)N |
5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE; CB1954; Tretazicar |
| 20771 | CB2 | 0 | C9 H13 Br N3 O8 P | InChI=1S/C9H13BrN3O8P/c10 -3-1-13(9(16)12-7(3)11)8- 6(15)5(14)4(21-8)2-20-22( 17,18)19/h1,4-6,8,14-15H, 2H2,(H2,11,12,16)(H2,17,1 8,19)/t4-,5-,6+,8-/m1/s1; KOHPTSGPCYTYFB-MNCSTQPFSA-N |
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H] (O2)COP(=O)(O)O)O)O)N)Br; C1=C(C(=NC(=O) N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; NC1=N C(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)= O)[C@@H](O)[C@@H]2O; NC1=NC(=O)N(C=C1Br) [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O) (O)O)N |
PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER; 5-BROMO-CYTIDINEMONOPHOSPHATE |
| 20772 | CB3 CHEMBL389051 DB03541 ZINC000008655373 |
0 | C24 H23 N5 O6 | InChI=1S/C24H23N5O6/c1-2- 11-29(13-14-3-8-18-17(12- 14)22(33)28-24(25)27-18)1 6-6-4-15(5-7-16)21(32)26- 19(23(34)35)9-10-20(30)31 /h1,3-8,12,19H,9-11,13H2, (H,26,32)(H,30,31)(H,34,3 5)(H3,25,27,28,33)/t19-/m 0/s1; LTKHPMDRMUCUEB-IBGZPJMESA-N |
NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[ CH](CCC(O)=O)C(O)=O)ccc2N1; NC1=NC(=O)c2 cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O) =O)C(O)=O)ccc2N1; O=C(O)C(NC(=O)c1ccc(cc 1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O) O; C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; C#CCN (Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(= O)NC(CCC(=O)O)C(=O)O |
10-PROPARGYL-5,8-DIDEAZAFOLIC ACID |
| 20773 | CB4 CHEMBL1231661 DB04035 ZINC000169748484 |
19 | C10 H15 B N4 O6 S | InChI=1S/C10H15BN4O6S/c1- 10(2,8(17)18)21-15-6(5-3- 22-9(12)14-5)7(16)13-4-11 (19)20/h3,19-20H,4H2,1-2H 3,(H2,12,14)(H,13,16)(H,1 7,18)/b15-6-; ZECCQELUYUPTSB-UUASQNMZSA-N |
CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O )=O; CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1) C(O)=O; B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1cs c(n1)N)(O)O; O=C(O)C(O\N=C(\c1nc(sc1)N)C (=O)NCB(O)O)(C)C |
PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE |
| 20774 | CB5 | 3 | C4 H22 B18 Co | InChI=1S/2C2H11B9.Co/c3-1 -2-4-6(3)9(3)5(1)7(1,2)8( 2,4)10(4,6,9)11(5,7,8)9;3 -1-2-5-6(3)7(3)10-4(1)8(1 ,2,10)9(2,5,10)11(5,6,7)1 0;/h2*1-11H;/q2*-1;+2/t2* 3-;/m10./s1; LCYCHKJZRWLTHW-NQCAZLHCSA-N |
[BH]12[BH]345[BH]167[BH]389[BH]413[BH]54 [BH]115[BH]383[CH]966[CH]722[Co]3611367( [BH]524)[BH]24[BH]115[BH]228[BH]119[BH]3 53[BH]115[BH]922[BH]88[BH]211[CH]684[CH] 7153; [B@H]12[BH]345[BH]167[BH]389[BH]41 3[BH]54[BH]115[BH]383[CH]966[CH]722[Co]3 611367([BH]524)[BH]24[BH]115[BH]228[BH]1 19[BH]353[BH]115[BH]922[BH]88[BH]211[CH] 684[CH]7153; [Co]|1|2|3|4|5|6|7|8([BH]9% 10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]% 16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[ BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20% 21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH ]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%2 4%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30 %31[BH]%32%33%34%35 |
COBALT BIS(1,2-DICARBOLLIDE) |
| 20775 | CB6 CHEMBL1208355 ZINC000045254081 |
9 | C17 H18 O6 S | InChI=1S/C17H18O6S/c1-9-2 -3-14-10(4-9)5-11(24-14)8 -23-13-7-17(22,16(20)21)6 -12(18)15(13)19/h2-5,7,12 ,15,18-19,22H,6,8H2,1H3,( H,20,21)/t12-,15+,17-/m1/ s1; BNUWPGVZRDEWEX-ISTRZQFTSA-N |
Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O )O)O; Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O) [C@@H]3O)C(O)=O)cc2c1; Cc1ccc2c(c1)cc(s2 )COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O; Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C (O)=O)cc2c1; O=C(O)C3(O)C=C(OCc2sc1ccc(c c1c2)C)C(O)C(O)C3 |
(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid |
| 20776 | CB7 CHEMBL1852591 ZINC000072104787 |
1 | C25 H22 O6 S2 | InChI=1S/C25H22O6S2/c26-1 9-12-25(30,24(28)29)18(11 -14-1-3-20-16(9-14)5-7-32 -20)23(22(19)27)31-13-15- 2-4-21-17(10-15)6-8-33-21 /h1-10,19,22,26-27,30H,11 -13H2,(H,28,29)/t19-,22+, 25-/m1/s1; MGSLLSIRNDMRFT-RZTXVSJASA-N |
c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@] 3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5; O[C@@H ]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[ C@H]1O)Cc4ccc5sccc5c4; O[CH]1C[C](O)(C(O )=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5s ccc5c4; c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(= O)O)O)O)O)OCc4ccc5c(c4)ccs5 |
(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE |
| 20777 | CB8 CHEMBL1852419 ZINC000072104825 |
1 | C21 H20 O6 S2 | InChI=1S/C21H20O6S2/c22-1 6-10-21(26,20(24)25)15(9- 13-5-3-7-28-13)19(18(16)2 3)27-11-14-8-12-4-1-2-6-1 7(12)29-14/h1-8,16,18,22- 23,26H,9-11H2,(H,24,25)/t 16-,18+,21-/m1/s1; ILDPLWRWUROBLZ-PLMTUMEDSA-N |
O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c 2)[CH]1O)Cc4sccc4; c1ccc2c(c1)cc(s2)COC3 =C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4; c1ccc2 c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O )(C(=O)O)O)Cc4cccs4; O[C@@H]1C[C@](O)(C( O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4scc c4 |
(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE |
| 20778 | CB9 ZINC000058649790 |
4 | C17 H20 N2 O6 S | InChI=1S/C17H20N2O6S/c1-1 7(2)12(16(24)25)19-14(26- 17)10(8-20)18-13(21)11(15 (22)23)9-6-4-3-5-7-9/h3-8 ,10-12,14,19H,1-2H3,(H,18 ,21)(H,22,23)(H,24,25)/t1 0-,11+,12+,14-/m1/s1; YABPSSAFCROUQF-OWTLIXCDSA-N |
CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O) O)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O) [C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc cc2)C(=O)O; CC1(C)S[CH](N[CH]1C(O)=O)[CH ](NC(=O)[CH](C(O)=O)c2ccccc2)C=O; CC1([C @@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2 ccccc2)C(=O)O)C(=O)O)C |
(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; Bound form of Carbenicillin |
| 20779 | CBA ZINC000015604329 |
1 | C12 H17 N2 O11 P | InChI=1S/C12H17N2O11P/c1- 5-8(15)7(6(2-13-5)4-25-26 (22,23)24)3-14-12(21,11(1 9)20)9(16)10(17)18/h2,9,1 4-16,21H,3-4H2,1H3,(H,17, 18)(H,19,20)(H2,22,23,24) /t9-,12+/m0/s1; SMJZVFGOJYUMBO-JOYOIKCWSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C (O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O )O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O; C c1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H]( O)C(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O )(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O; O=C(O) C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)( O)O |
N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE |
| 20780 | CBB CHEMBL92836 ZINC000002047781 |
1 | C25 H23 N5 O2 | InChI=1S/C25H23N5O2/c26-2 3(27)19-8-3-5-16(11-19)14 -30-21-10-2-1-7-18(21)13- 22(30)25(31)32-15-17-6-4- 9-20(12-17)24(28)29/h1-13 H,14-15H2,(H3,26,27)(H3,2 8,29); ZJZBBFMRHRUCQD-UHFFFAOYSA-N |
NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc (c4)C(N)=N)c1; [H]/N=C(/c1cccc(c1)Cn2c3c cccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N ; c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O )OCc4cccc(c4)C(=N)N |
1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER; (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate |
| 20781 | CBC CHEMBL1231666 DB07544 ZINC000016051764 |
5 | C16 H10 Cl F3 N2 O4 S | InChI=1S/C16H10ClF3N2O4S/ c17-10-5-6-12-9(7-10)8-13 (26-12)15(23)21-22-27(24, 25)14-4-2-1-3-11(14)16(18 ,19)20/h1-8,22H,(H,21,23); ZLQBZYKAQQWOTK-UHFFFAOYSA-N |
c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc 3cc(ccc3o2)Cl; FC(F)(F)c1ccccc1S(=O)(=O) NNC(=O)c3oc2ccc(Cl)cc2c3; FC(F)(F)c1cccc c1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2 |
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE |
| 20782 | CBD CHEMBL572528 DB02633 ZINC000085427635 |
15 | C29 H20 Cl N7 O11 S3 | InChI=1S/C29H20ClN7O11S3/ c30-27-35-28(33-16-7-3-4- 8-19(16)49(40,41)42)37-29 (36-27)34-17-10-9-13(11-2 0(17)50(43,44)45)32-18-12 -21(51(46,47)48)24(31)23- 22(18)25(38)14-5-1-2-6-15 (14)26(23)39/h1-12,32H,31 H2,(H,40,41,42)(H,43,44,4 5)(H,46,47,48)(H2,33,34,3 5,36,37); YKCWQPZFAFZLBI-UHFFFAOYSA-N |
Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2c cccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)N c6ccccc6S(=O)(=O)O; c1ccc2c(c1)C(=O)c3c( cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(= O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O )O; Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4 [S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O )c6ccccc6C(=O)c15)[S](O)(=O)=O |
CIBACRON BLUE |
| 20783 | CBE CHEMBL1231667 DB04657 ZINC000000043478 |
37 | C12 H13 N O2 S | InChI=1S/C12H13NO2S/c1-9- 11(16-8-7-15-9)12(14)13-1 0-5-3-2-4-6-10/h2-6H,7-8H 2,1H3,(H,13,14); GYSSRZJIHXQEHQ-UHFFFAOYSA-N |
CC1=C(SCCO1)C(=O)Nc2ccccc2; O=C(C=1SCCOC =1C)Nc2ccccc2 |
2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE; 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBOXIN; CBX |
| 20784 | CBF DB02719 ZINC000005830039 |
1 | C7 H13 N O7 | InChI=1S/C7H13NO7/c8-6(13 )7(14)5(12)4(11)3(10)2(1- 9)15-7/h2-5,9-12,14H,1H2, (H2,8,13)/t2-,3-,4+,5-,7- /m1/s1; DTZYCNDAJQDPQC-UHKLXPPTSA-N |
NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH] 1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1 )(C(=O)N)O)O)O)O)O; O=C(N)C1(O)OC(C(O)C( O)C1O)CO; C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O )O; NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@ H](O)[C@H]1O |
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide; C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE |
| 20785 | CBG CHEMBL275626 ZINC000000895256 |
3 | C3 H6 O | InChI=1S/C3H6O/c1-2-3-4/h 3H,2H2,1H3; NBBJYMSMWIIQGU-UHFFFAOYSA-N |
CCC=O; O=CCC | PROPANAL |
| 20786 | CBH DB02337 ZINC000002047772 |
2 | C9 H17 N O4 S | InChI=1S/C9H17NO4S/c10-7( 9(13)14)4-6-15-5-2-1-3-8( 11)12/h7H,1-6,10H2,(H,11, 12)(H,13,14)/t7-/m0/s1; BMONDXDFXRPNKQ-ZETCQYMHSA-N |
C(CCSCC[C@@H](C(=O)O)N)CC(=O)O; N[C@@H]( CCSCCCCC(O)=O)C(O)=O; N[CH](CCSCCCCC(O)= O)C(O)=O; C(CCSCCC(C(=O)O)N)CC(=O)O; O=C (O)CCCCSCCC(C(=O)O)N |
S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE |
| 20787 | CBI CHEMBL1231670 |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(15)6(16)9(19)12(22-3) 23-10-4(2-14)21-11(20)8(1 8)7(10)17/h3-20H,1-2H2/t3 -,4-,5-,6+,7-,8-,9-,10-,1 1-,12+/m1/s1; GUBGYTABKSRVRQ-QRZGKKJRSA-N |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O) [C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@ H]1O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O )C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O) O)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@H ]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]( [C@H]2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O) [CH](O)[CH]1O |
CELLOBIOSE |
| 20788 | CBJ ZINC000066166928 |
12 | C18 H12 Br N O6 | InChI=1S/C18H12BrNO6/c19- 10-2-3-12-11(7-10)15(21)1 7(22)20(12)8-9-1-4-13-16( 14(9)18(23)24)26-6-5-25-1 3/h1-4,7H,5-6,8H2,(H,23,2 4); ALXMSKACQCRMOE-UHFFFAOYSA-N |
O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Br)cc3C(= O)C4=O; c1cc2c(cc1Br)C(=O)C(=O)N2Cc3ccc4 c(c3C(=O)O)OCCO4; OC(=O)c1c(CN2C(=O)C(=O )c3cc(Br)ccc23)ccc4OCCOc14 |
6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 20789 | CBK CHEMBL1614877 |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(15)6(16)9(19)12(22-3) 23-10-4(2-14)21-11(20)8(1 8)7(10)17/h3-20H,1-2H2/t3 -,4-,5-,6+,7-,8-,9-,10-,1 1+,12+/m1/s1; GUBGYTABKSRVRQ-MFRLZQSSSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[ C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C O)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C( O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C 2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[C H](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH]( O)[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O )[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C @@H](O)[C@@H]1O |
4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose |
| 20790 | CBL CHEMBL515 DB00291 ZINC000000001115 |
1 | C14 H19 Cl2 N O2 | InChI=1S/C14H19Cl2NO2/c15 -8-10-17(11-9-16)13-6-4-1 2(5-7-13)2-1-3-14(18)19/h 4-7H,1-3,8-11H2,(H,18,19); JCKYGMPEJWAADB-UHFFFAOYSA-N |
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl; c1cc(ccc 1CCCC(=O)O)N(CCCl)CCCl; ClCCN(c1ccc(cc1) CCCC(=O)O)CCCl |
CHLORAMBUCIL |
| 20791 | CBM CHEMBL539 DB03166 |
0 | C2 H4 O2 | InChI=1/C2H4O2/c1-2(3)4/h 1H3,(H,3,4)/f/h3H; QTBSBXVTEAMEQO-TULZNQERCK |
CC(O)=O; CC(=O)O; O=C(O)C | CARBOXYMETHYL GROUP |
| 20792 | CBN CHEMBL303984 DB03966 ZINC000004102306 |
1 | C35 H37 Cl N2 O11 | InChI=1S/C35H37ClN2O11/c1 -16(2)7-9-18-15-19(10-13- 22(18)39)31(42)38-25-26(4 0)20-11-14-23(24(36)28(20 )47-33(25)44)46-34-27(41) 29(30(45-6)35(4,5)49-34)4 8-32(43)21-12-8-17(3)37-2 1/h7-8,10-15,27,29-30,34, 37,39-41H,9H2,1-6H3,(H,38 ,42)/t27-,29+,30-,34-/m1/ s1; FJAQNRBDVKIIKK-LFLQOBSNSA-N |
Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC ([C@@H]2OC)(C)C)Oc3ccc4c(c3Cl)OC(=O)C(=C 4O)NC(=O)c5ccc(c(c5)CC=C(C)C)O)O; O=C(c1 ccc(O)c(c1)C\C=C(/C)C)NC4=C(O)c5ccc(OC3O C(C(OC)C(OC(=O)c2ccc(n2)C)C3O)(C)C)c(Cl) c5OC4=O; CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C )cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5 ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C )C; Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C) C)Oc3ccc4c(c3Cl)OC(=O)C(=C4O)NC(=O)c5ccc (c(c5)CC=C(C)C)O)O; CO[CH]1[CH](OC(=O)c2 [nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(= O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)O C1(C)C |
CLOROBIOCIN |
| 20793 | CBO CHEMBL499915 DB02329 ZINC000003977823 |
11 | C34 H50 O7 | InChI=1S/C34H50O7/c1-29(2 )23-10-13-34(7)27(32(23,5 )12-11-24(29)41-26(38)9-8 -25(36)37)22(35)18-20-21- 19-31(4,28(39)40)15-14-30 (21,3)16-17-33(20,34)6/h1 8,21,23-24,27H,8-17,19H2, 1-7H3,(H,36,37)(H,39,40)/ t21-,23-,24-,27+,30+,31-, 32-,33+,34+/m0/s1; OBZHEBDUNPOCJG-WBXJDKIVSA-N |
CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H ]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@ ]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C; C C1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C( =O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C( O)=O)OC(=O)CCC(O)=O; CC1(C)[C@H](CC[C@@] 2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@ H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O) OC(=O)CCC(O)=O; O=C(O)CCC(=O)OC4CCC3(C5C (=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CC C3C4(C)C)C)C)C; CC1(C2CCC3(C(C2(CCC1OC(= O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)( C)C(=O)O)C)C)C)C |
CARBENOXOLONE |
| 20794 | CBP CHEMBL93687 DB02049 ZINC000003821624 |
4 | C19 H20 Cl N O6 S | InChI=1S/C19H20ClNO6S/c20 -14-1-3-15(4-2-14)27-16-5 -7-17(8-6-16)28(24,25)19( 13-18(22)21-23)9-11-26-12 -10-19/h1-8,23H,9-13H2,(H ,21,22); QOPFTBAEAJQKSY-UHFFFAOYSA-N |
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3cc c(Cl)cc3)cc2; O=S(=O)(c2ccc(Oc1ccc(Cl)cc 1)cc2)C3(CC(=O)NO)CCOCC3; c1cc(ccc1Oc2cc c(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO |
2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE |
| 20795 | CBQ CHEMBL54714 DB03649 |
2 | C6 H9 Cl N2 O6 P2 | InChI=1S/C6H9ClN2O6P2/c7- 4-1-2-5(8-3-4)9-6(16(10,1 1)12)17(13,14)15/h1-3,6H, (H,8,9)(H2,10,11,12)(H2,1 3,14,15); BNMYZGAZFGNKTH-UHFFFAOYSA-N |
O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O; O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O; c1cc (ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O |
[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID; [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE |
| 20796 | CBR ZINC000034530901 |
0 | C9 H13 Br N3 O7 P | InChI=1S/C9H13BrN3O7P/c10 -4-2-13(9(15)12-8(4)11)7- 1-5(14)6(20-7)3-19-21(16, 17)18/h2,5-7,14H,1,3H2,(H 2,11,12,15)(H2,16,17,18)/ t5-,6+,7+/m0/s1; PLDRCXOBLRYJSZ-RRKCRQDMSA-N |
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 |
| 20797 | CBT CHEMBL186174 DB04037 ZINC000006535578 |
2 | C15 H13 Cl2 N5 | InChI=1S/C15H13Cl2N5/c16- 13-5-1-11(2-6-13)9-22(15- 18-20-21-19-15)10-12-3-7- 14(17)8-4-12/h1-8H,9-10H2 ,(H,18,19,20,21); UOUXILZUBDIWQU-UHFFFAOYSA-N |
c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl; Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1 ; Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3 |
N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE |
| 20798 | CBU CHEMBL1231671 ZINC000100032893 |
3 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2(8 )4(10)6(12)5(11)3(1)9/h1- 12H/t1-,2-,3-,4-,5+,6+/m0 /s1; CDAISMWEOUEBRE-LKPKBOIGSA-N |
C1(C(C(C(C(C1O)O)O)O)O)O; O[C@H]1[C@H](O )[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O; OC1 C(O)C(O)C(O)C(O)C1O; O[CH]1[CH](O)[CH](O )[CH](O)[CH](O)[CH]1O |
(1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL |
| 20799 | CBV ZINC000031490606 |
0 | C9 H13 Br N3 O8 P | InChI=1S/C9H13BrN3O8P/c10 -3-1-13(9(16)12-7(3)11)8- 6(15)5(14)4(21-8)2-20-22( 17,18)19/h1,4-6,8,14-15H, 2H2,(H2,11,12,16)(H2,17,1 8,19)/t4-,5-,6-,8-/m1/s1; KOHPTSGPCYTYFB-UAKXSSHOSA-N |
NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O )(O)=O)[C@@H](O)[C@H]2O; C1=C(C(=NC(=O)N 1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; C1=C(C (=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C OP(=O)(O)O)O)O)N)Br; NC1=NC(=O)N(C=C1Br) [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O) (O)O)N |
5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| 20800 | CBW CHEMBL230006 DB13089 ZINC000019203131 |
6 | C30 H46 O4 | InChI=1S/C30H46O4/c1-25(2 )21-8-11-30(7)23(28(21,5) 10-9-22(25)32)20(31)16-18 -19-17-27(4,24(33)34)13-1 2-26(19,3)14-15-29(18,30) 6/h16,19,21-23,32H,8-15,1 7H2,1-7H3,(H,33,34)/t19-, 21-,22-,23+,26+,27-,28-,2 9+,30+/m0/s1; MPDGHEJMBKOTSU-YKLVYJNSSA-N |
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5 (C4CC(CC5)(C)C(=O)O)C)C)C)C; CC1(C)[CH]( O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[ CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; CC 1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C) [C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5( C)CC[C@@]34C)C(O)=O; CC1([C@@H]2CC[C@@]3 ([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@] 3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C) C)C)C; O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1 (C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5 |
(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID |