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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 46601 | X2R ZINC000029556226 |
1 | C13 H25 N3 O7 S2 | InChI=1S/C13H25N3O7S2/c1- 7(2)12(25(21,22)23)16-11( 18)9(6-24)15-10(17)5-3-4- 8(14)13(19)20/h7-9,12,24H ,3-6,14H2,1-2H3,(H,15,17) (H,16,18)(H,19,20)(H,21,2 2,23)/t8-,9-,12+/m0/s1; SLYPAEUXHCDCFQ-HOTUBEGUSA-N |
CC(C)C(NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)S( =O)(=O)O; CC(C)[C@H](NC(=O)[C@H](CS)NC(= O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O; CC(C)[ CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O )[S](O)(=O)=O; CC(C)[C@H](NC(=O)[C@H](CS )NC(=O)CCC[C@@H](C(=O)O)N)S(=O)(=O)O |
(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
| 46602 | X2S CHEMBL4749553 |
1 | C19 H13 Cl F N3 O7 S | InChI=1S/C19H13ClFN3O7S/c 20-13-7-12(11-22)8-15(9-1 3)30-16-2-1-14(31-32(21,2 7)28)10-17(16)29-6-5-24-4 -3-18(25)23-19(24)26/h1-4 ,7-10H,5-6H2,(H,23,25,26); RUICQBSNQUGNNJ-UHFFFAOYSA-N |
N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=C C(=O)NC2=O)cc(c3)Cl; c1cc(c(cc1OS(=O)(=O )F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N ; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N) c(OCCN3C=CC(=O)NC3=O)c1 |
4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate |
| 46603 | X2T | 1 | C16 H15 Cl2 N O3 | InChI=1S/C16H15Cl2NO3/c1- 7-11(17)6-5-10(13(7)18)14 (20)12-8(2)19(9-3-4-9)16( 22)15(12)21/h5-6,8-9,21H, 3-4H2,1-2H3/t8-/m1/s1; AYQFVTHMLWNKHQ-MRVPVSSYSA-N |
C[C@H]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c (C)c3Cl)O; C[CH]1N(C2CC2)C(=O)C(=C1C(=O) c3ccc(Cl)c(C)c3Cl)O; Cc1c(ccc(c1Cl)C(=O) C2=C(C(=O)N([C@@H]2C)C3CC3)O)Cl; Cc1c(cc c(c1Cl)C(=O)C2=C(C(=O)N(C2C)C3CC3)O)Cl |
(2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one |
| 46604 | X2U | 1 | C30 H37 N5 O9 S | InChI=1S/C30H37N5O9S/c31- 45(41,42)21-10-8-20(9-11- 21)27(37)33-15-5-19-44-17 -2-1-16-43-18-4-14-32-23- 7-3-6-22-26(23)30(40)35(2 9(22)39)24-12-13-25(36)34 -28(24)38/h3,6-11,24,32H, 1-2,4-5,12-19H2,(H,33,37) (H2,31,41,42)(H,34,36,38) /t24-/m1/s1; RBECNOZCCFLMDH-XMMPIXPASA-N |
c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3 )S(=O)(=O)N)C(=O)N(C2=O)C4CCC(=O)NC4=O; c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3 )S(=O)(=O)N)C(=O)N(C2=O)[C@@H]4CCC(=O)NC 4=O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO CCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1= O; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO CCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C( =O)c23; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCO CCCCOCCCNc2cccc3C(=O)N([CH]4CCC(=O)NC4=O )C(=O)c23 |
N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide |
| 46605 | X2V CHEMBL4797524 |
1 | C23 H16 F N3 O7 S | InChI=1S/C23H16FN3O7S/c24 -35(30,31)34-17-5-7-20(21 (13-17)32-11-10-27-9-8-22 (28)26-23(27)29)33-19-3-1 -2-16-12-15(14-25)4-6-18( 16)19/h1-9,12-13H,10-11H2 ,(H,26,28,29); XVIQCYUMLUTRMI-UHFFFAOYSA-N |
F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N) c(OCCN4C=CC(=O)NC4=O)c1; c1cc2cc(ccc2c(c 1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O )F)C#N; c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN 3C=CC(=O)NC3=O)OS(F)(=O)=O)c4 |
4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate |
| 46606 | X2W | 3 | C7 H12 N O8 P | InChI=1S/C7H12NO8P/c1-4(9 )8-5(7(11)12)2-3-6(10)16- 17(13,14)15/h5H,2-3H2,1H3 ,(H,8,9)(H,11,12)(H2,13,1 4,15)/t5-/m0/s1; FCVIHFVSXHOPSW-YFKPBYRVSA-N |
CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O; CC(=O )N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O; O=C (OP(=O)(O)O)CCC(C(=O)O)NC(=O)C; CC(=O)N[ CH](CCC(=O)O[P](O)(O)=O)C(O)=O; CC(=O)N[ C@@H](CCC(=O)OP(=O)(O)O)C(=O)O |
N-ACETYL-L-GLUTAMYL 5-PHOSPHATE; N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE |
| 46607 | X2X ZINC000000895425 |
4 | C5 H8 O4 | InChI=1S/C5H8O4/c1-3(6)5( 2,9)4(7)8/h9H,1-2H3,(H,7, 8)/t5-/m0/s1; NMDWGEGFJUBKLB-YFKPBYRVSA-N |
CC(=O)[C](C)(O)C(O)=O; O=C(O)C(O)(C(=O)C )C; CC(=O)C(C)(C(=O)O)O; CC(=O)[C@@](C)( C(=O)O)O; CC(=O)[C@](C)(O)C(O)=O |
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid |
| 46608 | X2Y | 10 | C6 H12 O11 S2 | InChI=1S/C6H12O11S2/c1-2- 4(16-18(9,10)11)3(7)5(6(8 )15-2)17-19(12,13)14/h2-8 H,1H3,(H,9,10,11)(H,12,13 ,14)/t2-,3+,4+,5-,6+/m0/s 1; DEUKUMHVPJKBEV-SXUWKVJYSA-N |
C[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O) [CH]1O[S](O)(=O)=O; C[C@@H]1O[C@@H](O)[C @@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O[S](O )(=O)=O; CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O S(=O)(=O)O; C1(C(C(C(C(O1)O)OS(O)(=O)=O) O)OS(O)(=O)=O)C; C[C@H]1[C@H]([C@H]([C@@ H]([C@@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O |
2,4-di-O-sulfo-alpha-L-fucopyranose; 6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose |
| 46609 | X2Z | 1 | C21 H28 N6 | InChI=1S/C21H28N6/c1-15(2 )18-14-24-27-20(23-12-16- 7-4-3-5-8-16)11-19(26-21( 18)27)25-17-9-6-10-22-13- 17/h3-5,7-8,11,14-15,17,2 2-23H,6,9-10,12-13H2,1-2H 3,(H,25,26)/t17-/m0/s1; HVPAERPIODSNPK-KRWDZBQOSA-N |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CCCNC4; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4 )nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H] 4CCCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccc cc3)N[C@H]4CCCNC4 |
~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
| 46610 | X30 | 1 | C32 H40 N8 O3 | InChI=1S/C32H40N8O3/c1-5- 40-26-9-7-6-8-24(26)31(42 )37(3)27-21-33-32(35-29(2 7)40)34-25-11-10-22(20-28 (25)43-4)30(41)39-14-12-2 3(13-15-39)38-18-16-36(2) 17-19-38/h6-11,20-21,23H, 5,12-19H2,1-4H3,(H,33,34, 35); GKFWANXSNUUAGB-UHFFFAOYSA-N |
CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC) C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13; N1(CCN( CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3 )N(C(c5c(N4CC)cccc5)=O)C)CC6)C; CCN1c2cc ccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O) N5CCC(CC5)N6CCN(CC6)C)C |
11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46611 | X31 | 2 | C33 H52 N6 O3 | InChI=1S/C33H52N6O3/c1-26 (40)38-21-14-27(15-22-38) 36(2)32-28-24-30(41-3)31( 42-23-13-18-37-16-9-8-10- 17-37)25-29(28)34-33(35-3 2)39-19-11-6-4-5-7-12-20- 39/h24-25,27H,4-23H2,1-3H 3; PHKQQZUOUUSBQB-UHFFFAOYSA-N |
COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN (CC4)C(C)=O)N5CCCCCCCC5; CC(=O)N1CCC(CC1 )N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N 1CCCCCCCC1; CC(=O)N1CCC(CC1)N(C)c2c3cc(c (cc3nc(n2)N4CCCCCCCC4)OCCCN5CCCCC5)OC |
1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one |
| 46612 | X32 CHEMBL3559407 ZINC000013651482 |
1 | C24 H32 N3 O7 P | InChI=1S/C24H32N3O7P/c1-1 7(2)13-20(22(28)26-21(23( 29)30)14-18-9-5-3-6-10-18 )27-35(32,33)16-25-24(31) 34-15-19-11-7-4-8-12-19/h 3-12,17,20-21H,13-16H2,1- 2H3,(H,25,31)(H,26,28)(H, 29,30)(H2,27,32,33)/t20-, 21-/m0/s1; LSBJYKCMZGPGPG-SFTDATJTSA-N |
CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1) C(=O)N[CH](Cc2ccccc2)C(O)=O; CC(C)CC(C(= O)NC(Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2 ccccc2)O; CC(C)C[C@H](N[P](O)(=O)CNC(=O) OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O ; O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1cc ccc1)CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O )N[C@@H](Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O) OCc2ccccc2)O |
N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine |
| 46613 | X33 | 1 | C5 H8 B10 N O2 S | InChI=1S/C5H8B10NO2S/c16- 19(17,18)3-1-2-5-4-6(5)8( 4)9(4)7(4,5)11(5)10(5,6)1 2(6,8)14(8,9)13(7,9,11)15 (10,11,12)14/h1-3H2,(H2,1 6,17,18)/q+3; NPJTVSGVTXTRBQ-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911[ C+]232B4%105[C+2]7612CCCS(=O)(=O)N; N[S] (=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11 %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B ]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B] 47%14%16 |
Carborane inhibitor |
| 46614 | X34 | 0 | C6 H12 O8 S | InChI=1S/C6H12O8S/c1-2-5( 14-15(10,11)12)3(7)4(8)6( 9)13-2/h2-9H,1H3,(H,10,11 ,12)/t2-,3-,4-,5+,6+/m0/s 1; MSBDOJFBVRPFGF-FQJSGBEDSA-N |
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H ]1O[S](O)(=O)=O; C[C@H]1[C@H]([C@H]([C@@ H]([C@@H](O1)O)O)O)OS(=O)(=O)O; C[CH]1O[ CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O; CC1C(C(C(C(O1)O)O)O)OS(=O)(=O)O; C1(C(OS (O)(=O)=O)C(O)C(O)C(O)O1)C |
4-O-sulfo-alpha-L-fucopyranose; 6-deoxy-4-O-sulfo-alpha-L-galactopyranose |
| 46615 | X35 CHEMBL2377860 ZINC000095920619 |
1 | C12 H12 N4 O S | InChI=1S/C12H12N4OS/c1-2- 5-15-12-16-11(13)10(18-12 )9(17)8-4-3-6-14-7-8/h2-4 ,6-7H,1,5,13H2,(H,15,16); QNNXJIYSLIKTDV-UHFFFAOYSA-N |
O=C(c1sc(nc1N)NC\C=C)c2cccnc2; C=CCNc1nc (c(s1)C(=O)c2cccnc2)N; Nc1nc(NCC=C)sc1C( =O)c2cccnc2 |
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone |
| 46616 | X36 CHEMBL561114 ZINC000000529873 |
1 | C16 H13 N3 O S | InChI=1S/C16H13N3OS/c17-1 5-14(13(20)11-7-3-1-4-8-1 1)21-16(19-15)18-12-9-5-2 -6-10-12/h1-10H,17H2,(H,1 8,19); YOZXSIIEHFGLLO-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccccc3)N; O= C(c1sc(nc1N)Nc2ccccc2)c3ccccc3; Nc1nc(Nc 2ccccc2)sc1C(=O)c3ccccc3 |
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone |
| 46617 | X37 | 1 | C22 H30 N5 | InChI=1S/C22H29N5/c1-21(2 ,3)17-6-4-16(5-7-17)14-22 (23)9-12-27(13-10-22)20-1 8-8-11-24-19(18)25-15-26- 20/h4-8,11,15H,9-10,12-14 ,23H2,1-3H3,(H,24,25,26)/ p+1; SNNUMARRAFQOGY-UHFFFAOYSA-O |
CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4 [nH]ccc34)cc1; CC(C)(C)c1ccc(cc1)CC2(CCN (CC2)c3c4cc[nH]c4ncn3)[NH3+] |
4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
| 46618 | X38 | 1 | C26 H31 N5 O10 S | InChI=1S/C26H31N5O10S/c27 -23(34)20(8-9-21(32)33)31 -25(36)18-2-1-3-19(22(18) 26(31)37)29-10-12-40-14-1 5-41-13-11-30-24(35)16-4- 6-17(7-5-16)42(28,38)39/h 1-7,20,29H,8-15H2,(H2,27, 34)(H,30,35)(H,32,33)(H2, 28,38,39)/t20-/m0/s1; WPQDVFZMJJMLNI-FQEVSTJZSA-N |
c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(= O)(=O)N)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O )N; NC(=O)[CH](CCC(O)=O)N1C(=O)c2cccc(NC COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1 =O; c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3 )S(=O)(=O)N)C(=O)N(C2=O)C(CCC(=O)O)C(=O) N; NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NC COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1 =O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc 1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O |
(4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid |
| 46619 | X39 CHEMBL598194 ZINC000038224982 |
1 | C19 H21 Cl N6 O | InChI=1S/C19H21ClN6O/c20- 14-3-1-13(2-4-14)11-23-18 (27)19(21)6-9-26(10-7-19) 17-15-5-8-22-16(15)24-12- 25-17/h1-5,8,12H,6-7,9-11 ,21H2,(H,23,27)(H,22,24,2 5); XQPFDQVEBGYLHB-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4n cn3)N)Cl; Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2 ncnc3c2ccn3)CC4; NC1(CCN(CC1)c2ncnc3[nH] ccc23)C(=O)NCc4ccc(Cl)cc4 |
4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE |
| 46620 | X3A CHEMBL2377844 ZINC000000027281 |
1 | C15 H12 N4 O S | InChI=1S/C15H12N4OS/c16-1 4-13(12(20)10-5-4-8-17-9- 10)21-15(19-14)18-11-6-2- 1-3-7-11/h1-9H,16H2,(H,18 ,19); LERGLIZTDGVNRO-UHFFFAOYSA-N |
c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N; Nc 1nc(Nc2ccccc2)sc1C(=O)c3cccnc3; O=C(c1sc (nc1N)Nc2ccccc2)c3cccnc3 |
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone |
| 46621 | X3B | 1 | C5 H8 O4 | InChI=1S/C5H8O4/c1-4-8-3- 2-5(6,7)9-4/h6-7H,1-3H2; IMDAPZFNKPSNIF-UHFFFAOYSA-N |
C=C1OCCC(O1)(O)O; OC1(O)CCOC(=C)O1 | 2-methylidene-1,3-dioxane-4,4-diol |
| 46622 | X3C | 1 | C21 H19 Cl N4 O5 | InChI=1S/C21H19ClN4O5/c1- 10-7-17(25(3)23-10)26-20( 30)12-8-13(22)11(9-14(12) 24(2)21(26)31)19(29)18-15 (27)5-4-6-16(18)28/h7-9,2 7H,4-6H2,1-3H3; OTOKFAYZSFECBQ-UHFFFAOYSA-N |
Cc1cc(n(n1)C)N2C(=O)c3cc(c(cc3N(C2=O)C)C (=O)C4=C(CCCC4=O)O)Cl; Cn1nc(C)cc1N2C(=O )N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4 =O |
6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
| 46623 | X3D | 42 | C30 H60 N O8 P | InChI=1S/C30H60NO8P/c1-3- 5-7-9-11-13-14-15-17-19-2 1-23-30(33)39-28(27-38-40 (34,35)37-25-24-31)26-36- 29(32)22-20-18-16-12-10-8 -6-4-2/h28H,3-27,31H2,1-2 H3,(H,34,35)/t28-/m0/s1; BMOFTHAXXFOIRF-NDEPHWFRSA-N |
CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC C)CO[P](O)(=O)OCCN; NCCOP(O)(=O)OCC(COC( =O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC; CCCCC CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O )(O)OCCN; CCCCCCCCCCCCCC(=O)O[C@@H](COC( =O)CCCCCCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P]( O)(=O)OCCN |
(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate |
| 46624 | X3E | 2 | C6 H12 O4 | InChI=1S/C6H12O4/c1-4-3-6 (7,8)10-5(2)9-4/h4-5,7-8H ,3H2,1-2H3/t4-,5+/m1/s1; LLPWZEAIWVWWNV-UHNVWZDZSA-N |
CC1CC(OC(O1)C)(O)O; C[CH]1CC(O)(O)O[CH]( C)O1; C[C@@H]1CC(O)(O)O[C@@H](C)O1; C[C@ @H]1CC(O[C@H](O1)C)(O)O |
(2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol |
| 46625 | X3F | 1 | C14 H17 N3 O2 | InChI=1S/C14H17N3O2/c1-2- 13(18)14-12(5-4-11(10-15) 16-14)17-6-3-8-19-9-7-17/ h4-5H,2-3,6-9H2,1H3; QAYKYSCIOWYYNH-UHFFFAOYSA-N |
CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2; CCC(=O) c1nc(ccc1N2CCCOCC2)C#N; CCC(=O)c1nc(C#N) ccc1N1CCCOCC1 |
5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile |
| 46626 | X3G ZINC000115870838 |
2 | C23 H28 F N5 O4 S | InChI=1S/C23H28FN5O4S/c1- 14-7-18(8-15(2)21(14)33-3 4(4,31)32)26-23-25-9-20(2 4)22(27-23)29-10-16(3)17( 12-29)11-28-6-5-19(30)13- 28/h7-10,12,19,30H,5-6,11 ,13H2,1-4H3,(H,25,26,27)/ t19-/m1/s1; JEDIVKVRGQEZRX-LJQANCHMSA-N |
Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3c c(c(c3)CN4CCC(C4)O)C)F; Cc1cn(cc1CN2CC[C H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C )c4)ncc3F; Cc1cn(cc1CN2CC[C@@H](O)C2)c3n c(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F; O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc( c(c3)C)CN4CCC(O)C4)C)C; Cc1cc(cc(c1OS(=O )(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H ](C4)O)C)F |
4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate |
| 46627 | X3H ZINC000238773424 |
2 | C19 H34 O4 | InChI=1S/C19H34O4/c1-6-8- 9-13(3)19(22-5)14(4)16(20 )12-17-15(7-2)10-11-18(21 )23-17/h6,8,13-17,19-20H, 7,9-12H2,1-5H3/b8-6+/t13- ,14-,15+,16+,17+,19+/m0/s 1; UKUHYDSKNMYCAN-FSEPSNHWSA-N |
CCC1CCC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O; C C[C@@H]1CCC(=O)O[C@@H]1C[C@H]([C@H](C)[C @@H]([C@@H](C)C/C=C/C)OC)O; CC[C@@H]1CCC (=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[ C@@H](C)C/C=C/C; CC[CH]1CCC(=O)O[CH]1C[C H](O)[CH](C)[CH](OC)[CH](C)CC=CC |
PIRONETIN |
| 46628 | X3I | 2 | C28 H43 F O2 | InChI=1S/C28H43FO2/c1-5-1 6-31-22-12-14-27(3)20(17- 22)7-9-23-25-11-10-24(19( 2)6-8-21(30)18-29)28(25,4 )15-13-26(23)27/h1,19-20, 22-26H,6-18H2,2-4H3/t19-, 20-,22-,23+,24-,25+,26+,2 7+,28-/m1/s1; JOTTVZAFRMDQGM-BTQQYVALSA-N |
FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC 12C)OCC#C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[ CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C) OCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C 3(CCC(C4)OCC#C)C)C; C[C@H](CCC(=O)CF)[C@ H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@ ]4(C)[C@H]3CC[C@]12C)OCC#C; C[C@H](CCC(= O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H] 2CC[C@H]4[C@@]3(CC[C@H](C4)OCC#C)C)C |
(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) |
| 46629 | X3J ZINC000064744242 |
3 | C8 H14 N2 O6 | InChI=1S/C8H14N2O6/c9-1-2 -10-5(11)3-8(16,7(14)15)4 -6(12)13/h16H,1-4,9H2,(H, 10,11)(H,12,13)(H,14,15)/ t8-/m0/s1; KQWWDTIPDRWKGZ-QMMMGPOBSA-N |
C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N; O=C( O)CC(O)(C(=O)O)CC(=O)NCCN; NCCNC(=O)C[C] (O)(CC(O)=O)C(O)=O; NCCNC(=O)C[C@](O)(CC (O)=O)C(O)=O; C(CNC(=O)CC(CC(=O)O)(C(=O) O)O)N |
(2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID; 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE |
| 46630 | X3K | 2 | C16 H13 N3 O | InChI=1S/C16H13N3O/c1-2-1 5(20)19-12-5-3-4-11(10-12 )13-6-8-17-16-14(13)7-9-1 8-16/h2-10H,1H2,(H,17,18) (H,19,20); JFALFLGHYNWCLU-UHFFFAOYSA-N |
C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23; C=C C(=O)Nc1cccc(c1)c2ccnc3c2cc[nH]3 |
N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide; N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide |
| 46631 | X3L | 1 | C22 H27 N7 O | InChI=1S/C22H27N7O/c1-12( 2)29-15(5)21(30)28(6)18-8 -7-16(11-19(18)29)24-22-2 3-10-9-17(25-22)20-13(3)2 6-27-14(20)4/h7-12,15H,1- 6H3,(H,26,27)(H,23,24,25) /t15-/m1/s1; QXGVEYHHHIIWTF-OAHLLOKOSA-N |
Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N( C(C(=O)N4C)C)C(C)C; Cc1c(c(n[nH]1)C)c2cc nc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C( C)C; CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3ncc c(n3)c4c(C)[nH]nc4C)cc12; CC(C)N1[C@H](C )C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4 C)cc12 |
(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one |
| 46632 | X3M CHEMBL3769578 ZINC000653701716 |
2 | C16 H22 O5 | InChI=1S/C16H22O5/c1-15(2 ,3)12-6-4-11(5-7-12)8-9-1 6(21,14(19)20)10-13(17)18 /h4-7,21H,8-10H2,1-3H3,(H ,17,18)(H,19,20)/t16-/m1/ s1; QNFWRHKLBLSSPB-MRXNPFEDSA-N |
C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O) O; CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O) =O)cc1; CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C (=O)O)O; CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O )O)(C(=O)O)O; CC(C)(C)c1ccc(CC[C](O)(CC( O)=O)C(O)=O)cc1 |
(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid |
| 46633 | X3N CHEMBL4650215 DB15275 ZINC000669678973 |
5 | C18 H19 F2 N5 O4 | InChI=1S/C18H19F2N5O4/c1- 9(16(21)26)22-10-2-3-11-1 3(6-10)28-5-4-24-7-14(23- 17(11)24)25-12(15(19)20)8 -29-18(25)27/h2-3,6-7,9,1 2,15,22H,4-5,8H2,1H3,(H2, 21,26)/t9-,12-/m0/s1; SGEUNORSOZVTOL-CABZTGNLSA-N |
C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3 )N4[C@@H](COC4=O)C(F)F; C[CH](Nc1ccc2c(O CCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)= O; C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H] (COC4=O)C(F)F)c1)C(N)=O; CC(C(=O)N)Nc1cc c-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F; F C(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc 3OCCn2c1 |
N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide |
| 46634 | X3O CHEMBL5595943 |
28 | C25 H21 F9 N3 O2 P S | InChI=1S/C25H21F9N3O2PS/c 1-22(2,21(38)35-11-12-41- 18-6-4-3-5-17(18)25(32,33 )34)40(39,19-9-7-15(13-36 -19)23(26,27)28)20-10-8-1 6(14-37-20)24(29,30)31/h3 -10,13-14H,11-12H2,1-2H3, (H,35,38); YZQNSGLJZOYKHY-UHFFFAOYSA-N |
CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)( c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; O =P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F) F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F; CC(C )(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc( cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; CC(C)(C (=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc (cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F |
2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide |
| 46635 | X3P | 2 | C25 H51 N O8 P | InChI=1S/C25H51NO8P/c1-6- 8-10-12-14-16-18-25(28)34 -23(21-31-24(27)17-15-13- 11-9-7-2)22-33-35(29,30)3 2-20-19-26(3,4)5/h23H,6-2 2H2,1-5H3,(H,29,30)/t23-/ m1/s1; JUTWCUAFOQXGFE-HSZRJFAPSA-N |
CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O )OCC[N](C)(C)C; CCCCCCCCC(=O)O[CH](COC(= O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C; CCC CCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)( O)OCC[N](C)(C)C; CCCCCCCCC(=O)O[C@H](COC (=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C |
[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate |
| 46636 | X3Q | 1 | C25 H24 N8 O | InChI=1S/C25H24N8O/c1-17( 18-6-3-2-4-7-18)32-21-14- 19(22-16-28-23-8-5-9-29-3 3(22)23)27-15-20(21)30-24 (25(32)34)31-12-10-26-11- 13-31/h2-9,14-17,26H,10-1 3H2,1H3/t17-/m1/s1; JEICNGBHPARDOJ-QGZVFWFLSA-N |
C[C@H](c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CC NCC4)c5cnc6n5nccc6; C[CH](N1C(=O)C(=Nc2c nc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6; CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1= O)c1cnc2cccnn12; CC(c1ccccc1)N2c3cc(ncc3 N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6; C[C@@H] (N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5C CNCC5)c6ccccc6 |
(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one |
| 46637 | X3R CHEMBL5182371 |
1 | C20 H20 F3 N5 O4 | InChI=1S/C20H20F3N5O4/c21 -20(22,23)14-9-32-19(30)2 8(14)15-8-27-5-6-31-13-7- 11(3-4-12(13)18(27)26-15) 25-16(17(24)29)10-1-2-10/ h3-4,7-8,10,14,16,25H,1-2 ,5-6,9H2,(H2,24,29)/t14-, 16-/m0/s1; NZDUMFRYZCPIIG-HOCLYGCPSA-N |
c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2n c(c4)N5[C@@H](COC5=O)C(F)(F)F; FC(F)(F)C 1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3 OCCn2c1; NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc2 3)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5; NC(=O )[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](C OC4=O)C(F)(F)F)c1)C5CC5; c1cc-2c(cc1NC(C 3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F) (F)F |
(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide |
| 46638 | X3S CHEMBL4784092 |
1 | C19 H17 Cl F N5 O3 S | InChI=1S/C19H17ClFN5O3S/c 1-10-15(5-16(30-10)18(27) 23-12-8-29-9-12)26-7-11(6 -22-26)24-19(28)25-17-13( 20)3-2-4-14(17)21/h2-7,12 H,8-9H2,1H3,(H,23,27)(H2, 24,25,28); JRCVTCDIBTUNEL-UHFFFAOYSA-N |
Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C (=O)NC4COC4; Cc1c(cc(s1)C(=O)NC2COC2)n3c c(cn3)NC(=O)Nc4c(cccc4Cl)F; c1ccc(c(c1Cl )NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O) F |
4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 46639 | X3T | 1 | C6 H8 O2 | InChI=1S/C6H8O2/c7-6(8)4- 2-1-3-5-6/h2-5,7-8H,1H2; PCGBVGIPMKGMRM-UHFFFAOYSA-N |
C1C=CC(C=C1)(O)O; OC1(O)C=CCC=C1 | cyclohexa-2,5-diene-1,1-diol |
| 46640 | X3U CHEMBL4297521 DB14977 |
3 | C14 H14 Cl F5 N4 O2 S | InChI=1S/C14H14ClF5N4O2S/ c1-26-6-9-22-24-8(11(14(1 8,19)20)21-12(24)27-9)5-2 3-4-7(2-10(23)25)3-13(15, 16)17/h7H,2-6H2,1H3/t7-/m 1/s1; DCXFIOLWWRXEQH-SSDOTTSWSA-N |
ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn 12)C(F)(F)F; COCc1nn2c(c(nc2s1)C(F)(F)F) CN3CC(CC3=O)CC(F)(F)Cl; COCc1sc2nc(c(CN3 C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F; CO Cc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O )CC(F)(F)Cl; COCc1sc2nc(c(CN3C[C@H](CC3= O)CC(F)(F)Cl)n2n1)C(F)(F)F |
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one |
| 46641 | X3V CHEMBL4753641 |
1 | C18 H16 Cl N5 O3 S | InChI=1S/C18H16ClN5O3S/c1 9-14-3-1-2-4-15(14)23-18( 26)22-11-6-20-24(7-11)13- 5-16(28-10-13)17(25)21-12 -8-27-9-12/h1-7,10,12H,8- 9H2,(H,21,25)(H2,22,23,26 ); FPVKFPPNOMNINZ-UHFFFAOYSA-N |
c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(ccc c3)Cl)=O)c4; Clc1ccccc1NC(=O)Nc2cnn(c2)c 3csc(c3)C(=O)NC4COC4; c1ccc(c(c1)NC(=O)N c2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl |
4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 46642 | X3W CHEMBL5199631 |
1 | C22 H27 N5 O4 | InChI=1S/C22H27N5O4/c1-13 (2)17-12-31-22(29)27(17)1 9-11-25-8-9-30-18-10-14(5 -6-15(18)21(25)24-19)26-7 -3-4-16(26)20(23)28/h5-6, 10-11,13,16-17H,3-4,7-9,1 2H2,1-2H3,(H2,23,28)/t16- ,17-/m0/s1; BMGFCEIOJGMOJB-IRXDYDNUSA-N |
CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc 4OCC3)N5CCC[C@H]5C(=O)N; CC(C)C1COC(=O)N 1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N; CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c 3n2)N5CCC[C@H]5C(N)=O; CC(C)[CH]1COC(=O) N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O ; CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1) N1CCCC1C(N)=O |
1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide |
| 46643 | X3X | 1 | C6 H15 O8 P | InChI=1S/C6H15O8P/c7-1-5( 9)3-13-15(11,12)14-4-6(10 )2-8/h5-10H,1-4H2,(H,11,1 2)/t5-,6-/m0/s1; LLCSXHMJULHSJN-WDSKDSINSA-N |
O=P(OCC(O)CO)(OCC(O)CO)O; OC[CH](O)CO[P] (O)(=O)OC[CH](O)CO; OC[C@H](O)CO[P](O)(= O)OC[C@@H](O)CO; C(C(COP(=O)(O)OCC(CO)O) O)O; C([C@@H](COP(=O)(O)OC[C@H](CO)O)O)O |
bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate; diglycerolphosphate |
| 46644 | X3Y CHEMBL4778645 |
1 | C18 H15 Cl F N5 O3 S | InChI=1S/C18H15ClFN5O3S/c 19-13-2-1-3-14(20)16(13)2 4-18(27)23-10-5-21-25(6-1 0)12-4-15(29-9-12)17(26)2 2-11-7-28-8-11/h1-6,9,11H ,7-8H2,(H,22,26)(H2,23,24 ,27); ANCCTLHKRLRSAF-UHFFFAOYSA-N |
c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC 3COC3)=O)sc4; Fc1cccc(Cl)c1NC(=O)Nc2cnn( c2)c3csc(c3)C(=O)NC4COC4; c1cc(c(c(c1)Cl )NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F |
4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 46645 | X3Z | 2 | C20 H26 Br N5 O3 | InChI=1S/C20H26BrN5O3/c1- 12(2)14-9-23-26-19(22-8-1 3-5-3-4-6-15(13)21)7-18(2 5-20(14)26)24-16(10-27)17 (29)11-28/h3-7,9,12,16-17 ,22,27-29H,8,10-11H2,1-2H 3,(H,24,25)/t16-,17+/m0/s 1; XLAVMVXYRXKDBL-DLBZAZTESA-N |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3Br)NC(CO)C( CO)O; CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH] (CO)[CH](O)CO)nc12; CC(C)c1cnn2c1nc(cc2N Cc3ccccc3Br)N[C@@H](CO)[C@@H](CO)O; CC(C )c1cnn2c(NCc3ccccc3Br)cc(N[C@@H](CO)[C@H ](O)CO)nc12 |
(2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
| 46646 | X40 CHEMBL2377864 ZINC000095920777 |
1 | C15 H13 N5 O3 S2 | InChI=1S/C15H13N5O3S2/c16 -14-13(12(21)9-2-1-7-18-8 -9)24-15(20-14)19-10-3-5- 11(6-4-10)25(17,22)23/h1- 8H,16H2,(H,19,20)(H2,17,2 2,23); ZDFKJVWFYGHALK-UHFFFAOYSA-N |
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3 cccnc3; O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O) c2cccnc2)N)cc3; c1cc(cnc1)C(=O)c2c(nc(s2 )Nc3ccc(cc3)S(=O)(=O)N)N |
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 46647 | X41 | 0 | C31 H58 O8 P | InChI=1S/C31H59O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-30(32)37-27-29(28-38- 40(34,35)36)39-31(33)26-2 4-22-20-18-16-14-12-10-8- 6-4-2/h9,11,29H,3-8,10,12 -28H2,1-2H3,(H2,34,35,36) /p-1/b11-9-/t29-/m1/s1; GVANAVLIALOKCA-HQGHLRICSA-M |
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\ C=C/CCCC)CO[P@@](=O)(O)[O-]; CCCCCCCCCCC CCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)( O)[O-]; CCCCCCCCCCCCCC(=O)O[C@H](COC(=O) CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O; O=P([ O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CC CCCCC\C=C/CCCC; CCCCCCCCCCCCCC(=O)O[CH]( COC(=O)CCCCCCCC=CCCCC)CO[P](O)([O-])=O |
1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE |
| 46648 | X42 CHEMBL2377823 ZINC000095920711 |
1 | C16 H13 F N4 O3 S2 | InChI=1S/C16H13FN4O3S2/c1 7-10-3-1-2-9(8-10)13(22)1 4-15(18)21-16(25-14)20-11 -4-6-12(7-5-11)26(19,23)2 4/h1-8H,18H2,(H,20,21)(H2 ,19,23,24); CJQHODVHGDYGJK-UHFFFAOYSA-N |
Fc1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(= O)(=O)N; c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3 ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[ S](N)(=O)=O)sc1C(=O)c3cccc(F)c3 |
4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 46649 | X43 CHEMBL2377822 ZINC000095920696 |
1 | C16 H13 N5 O5 S2 | InChI=1S/C16H13N5O5S2/c17 -15-14(13(22)9-2-1-3-11(8 -9)21(23)24)27-16(20-15)1 9-10-4-6-12(7-5-10)28(18, 25)26/h1-8H,17H2,(H,19,20 )(H2,18,25,26); UNSUKTMPEHFJHC-UHFFFAOYSA-N |
[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3 ccc(cc3)S(=O)(=O)N; c1cc(cc(c1)[N+](=O)[ O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N )N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(= O)c3cccc(c3)[N+]([O-])=O |
4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 46650 | X44 CHEMBL2377821 ZINC000095920731 |
1 | C16 H15 N5 O5 S3 | InChI=1S/C16H15N5O5S3/c17 -15-14(13(22)9-1-5-11(6-2 -9)28(18,23)24)27-16(21-1 5)20-10-3-7-12(8-4-10)29( 19,25)26/h1-8H,17H2,(H,20 ,21)(H2,18,23,24)(H2,19,2 5,26); AIINAKYQKGXDFN-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3cc c(cc3)S(=O)(=O)N; c1cc(ccc1C(=O)c2c(nc(s 2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N; Nc 1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cc c(cc3)[S](N)(=O)=O |
4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 46651 | X45 CHEMBL1236759 ZINC000045245214 |
1 | C23 H22 N4 O2 | InChI=1S/C23H22N4O2/c1-15 -12-19(9-10-20(15)29-3)23 (21(28)27(2)22(24)26-23)1 8-8-4-6-16(13-18)17-7-5-1 1-25-14-17/h4-14H,1-3H3,( H2,24,26)/t23-/m0/s1; TWVGNKMRZLBNOD-QHCPKHFHSA-N |
Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cc cc(c3)c4cccnc4; COc1ccc(cc1C)[C]2(N=C(N) N(C)C2=O)c3cccc(c3)c4cccnc4; Cc1cc(ccc1O C)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4 ; COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3c ccc(c3)c4cccnc4; O=C2N(C(=NC2(c1cc(c(OC) cc1)C)c4cccc(c3cccnc3)c4)N)C |
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one |
| 46652 | X46 CHEMBL565033 |
1 | C17 H15 N3 O2 S | InChI=1S/C17H15N3O2S/c1-2 2-13-9-5-6-11(10-13)14(21 )15-16(18)20-17(23-15)19- 12-7-3-2-4-8-12/h2-10H,18 H2,1H3,(H,19,20); LXKAYWZVBXYTGU-UHFFFAOYSA-N |
COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N; O=C(c1sc(nc1N)Nc2ccccc2)c3cccc(OC)c3; CO c1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N |
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone |
| 46653 | X47 | 1 | C26 H31 N5 O2 | InChI=1S/C26H31N5O2/c1-26 (2,3)19-10-12-21(13-11-19 )31(25(33)22-16-28-17-29- 22)23(18-7-6-14-27-15-18) 24(32)30-20-8-4-5-9-20/h6 -7,10-17,20,23H,4-5,8-9H2 ,1-3H3,(H,28,29)(H,30,32) /t23-/m1/s1; GYSUWMLOWVCSQJ-HSZRJFAPSA-N |
CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O) NC3CCCC3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc( cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc nc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4; C(=O) (c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3 )C(NC4CCCC4)=O; CC(C)(C)c1ccc(cc1)N([CH] (C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4 |
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
| 46654 | X48 ZINC000095921366 |
3 | C11 H9 N O2 | InChI=1S/C11H9NO2/c13-10- 7-6-9(12-11(10)14)8-4-2-1 -3-5-8/h1-5,7,13H,6H2; OERUTQQJGIUXIC-UHFFFAOYSA-N |
c1ccc(cc1)C2=NC(=O)C(=CC2)O; O=C2N=C(c1c cccc1)CC=C2O; OC1=CCC(=NC1=O)c2ccccc2 |
3-hydroxy-6-phenylpyridin-2(5H)-one |
| 46655 | X49 | 1 | C16 H18 F6 N4 O2 S | InChI=1S/C16H18F6N4O2S/c1 -28-8-11-24-26-10(13(16(2 0,21)22)23-14(26)29-11)7- 25-6-9(5-12(25)27)3-2-4-1 5(17,18)19/h9H,2-8H2,1H3/ t9-/m0/s1; RBBCVRVBYUAJOO-VIFPVBQESA-N |
COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3 =O)CCCC(F)(F)F; FC(F)(F)CCCC1CC(=O)N(C1) Cc1c(nc2sc(COC)nn12)C(F)(F)F; COCc1nn2c( c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCCC(F)(F)F ; COCc1sc2nc(c(CN3C[CH](CCCC(F)(F)F)CC3= O)n2n1)C(F)(F)F; COCc1sc2nc(c(CN3C[C@@H] (CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F |
(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one |
| 46656 | X4A ZINC000058650575 |
0 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-3-1- 4(7)13-5(3,8)2-12-14(9,10 )11/h3-4,6-8H,1-2H2,(H2,9 ,10,11)/t3-,4-,5+/m0/s1; SJMLCPWMIBHTKX-VAYJURFESA-N |
C1[C@@H]([C@](O[C@@H]1O)(COP(=O)(O)O)O)O ; C1C(C(OC1O)(COP(=O)(O)O)O)O; O=P(OCC1( O)OC(O)CC1O)(O)O; O[CH]1C[CH](O)[C](O)(C O[P](O)(O)=O)O1; O[C@@H]1C[C@H](O)[C@@]( O)(CO[P](O)(O)=O)O1 |
[(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE |
| 46657 | X4B CHEMBL1725944 |
1 | C13 H11 Cl N4 O3 | InChI=1S/C13H11ClN4O3/c14 -10-5-11(17-7-8-2-1-3-16- 6-8)9(13(15)19)4-12(10)18 (20)21/h1-6,17H,7H2,(H2,1 5,19); JDBYILINKOTBAJ-UHFFFAOYSA-N |
c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O- ])Cl; [O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c (C(=O)N)c2; NC(=O)c1cc(c(Cl)cc1NCc2cccnc 2)[N+]([O-])=O |
4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46658 | X4C CHEMBL3288410 ZINC000098209601 |
2 | C23 H21 N5 | InChI=1S/C23H21N5/c1-16-9 -10-20-19(15-16)26-22(28( 20)18-7-4-3-5-8-18)12-11- 21-25-17(2)23-24-13-6-14- 27(21)23/h3-10,13-15H,11- 12H2,1-2H3; VOYXDWSUNQJWTO-UHFFFAOYSA-N |
Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4ccc n5)C; Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c 1)c5ccccc5; n2c1cc(ccc1n(c2CCc4nc(c3nccc n34)C)c5ccccc5)C |
8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine |
| 46659 | X4D CHEMBL3288411 ZINC000098209602 |
2 | C22 H19 N5 | InChI=1S/C22H19N5/c1-16-9 -10-20-19(14-16)25-22(26( 20)17-6-3-2-4-7-17)12-11- 21-23-15-18-8-5-13-24-27( 18)21/h2-10,13-15H,11-12H 2,1H3; UVMQXAHTUGJOHF-UHFFFAOYSA-N |
n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4) C; Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4n ccc5; Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c 5ccccc5 |
7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine |
| 46660 | X4E | 1 | C53 H38 Ir N6 O S2 | InChI=1S/C19H18N4O.2C17H1 0NS.Ir/c24-19(9-7-15-4-3- 10-20-12-15)23-14-16-6-8- 18(22-13-16)17-5-1-2-11-2 1-17;2*1-3-7-14-12(5-1)9- 10-15(18-14)17-11-13-6-2- 4-8-16(13)19-17;/h1-6,8,1 0-13H,7,9,14H2,(H,23,24); 2*1-10H;/q;;;+1; LVRVDIUEVNJJBT-UHFFFAOYSA-N |
c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[ Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N ]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O) CCc1cccnc1; O=C(CCc1cccnc1)NCc2ccc(nc2)c 3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67) c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10; O=C(CCc1cccnc1)NCc1ccc2c3ccccn3[Ir+]34( c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5 sc3c3ccc5ccccc5n34)n2c1 |
{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) |
| 46661 | X4F CHEMBL4637408 |
1 | C20 H26 N6 O | InChI=1S/C20H26N6O/c1-13( 2)15-10-23-26-19(22-9-14- 6-4-3-5-7-14)8-18(25-20(1 5)26)24-16-11-21-12-17(16 )27/h3-8,10,13,16-17,21-2 2,27H,9,11-12H2,1-2H3,(H, 24,25)/t16-,17+/m0/s1; SMVTWEKPNPYGQX-DLBZAZTESA-N |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC [C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH ]4CNC[CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc 3)cc(N[C@H]4CNC[C@H]4O)nc12; CC(C)c1cnn2 c1nc(cc2NCc3ccccc3)NC4CNCC4O |
(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol |
| 46662 | X4G ZINC000115869366 |
1 | C24 H30 F N5 O3 | InChI=1S/C24H30FN5O3/c1-1 5-8-19(9-16(2)22(15)33-7- 6-31)27-24-26-10-21(25)23 (28-24)30-11-17(3)18(13-3 0)12-29-5-4-20(32)14-29/h 8-11,13,20,31-32H,4-7,12, 14H2,1-3H3,(H,26,27,28)/t 20-/m1/s1; OSONANZITXBMIW-HXUWFJFHSA-N |
Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc( c(OCCO)c(c4)C)C; Cc1cn(cc1CN2CC[CH](O)C2 )c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1cc (cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC [C@H](C4)O)C)F; Cc1cn(cc1CN2CC[C@@H](O)C 2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1c c(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4C CC(C4)O)C)F |
(3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol |
| 46663 | X4H CHEMBL3115681 DB19038 ZINC000103269269 |
2 | C24 H27 N7 O | InChI=1S/C24H27N7O/c1-29- 10-12-30(13-11-29)20-8-6- 19(7-9-20)27-24-26-16-18- 14-17(15-25)23(32)31(22(1 8)28-24)21-4-2-3-5-21/h6- 9,14,16,21H,2-5,10-13H2,1 H3,(H,26,27,28); VADOZMZXXRBXNY-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C#N)C(=O)N(C 5CCCC5)c4n3)cc2; CN1CCN(CC1)c2ccc(cc2)Nc 3ncc4c(n3)N(C(=O)C(=C4)C#N)C5CCCC5; CN1C CN(CC1)c1ccc(Nc2nc3N(C4CCCC4)C(=O)C(C#N) =Cc3cn2)cc1 |
Narazaciclib; 8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile |
| 46664 | X4I | 1 | C22 H16 F5 N3 O3 | InChI=1S/C22H16F5N3O3/c23 -14-7-15(24)9-16(8-14)28- 10-19(31)29-21(22(32)30-3 3)12-3-1-11(2-4-12)13-5-1 7(25)20(27)18(26)6-13/h1- 9,21,28,33H,10H2,(H,29,31 )(H,30,32)/t21-/m1/s1; LVTVBRDIHXWPMD-OAQYLSRUSA-N |
ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2cc c(cc2)c3cc(F)c(F)c(F)c3; Fc1cc(cc(F)c1F) c1ccc(cc1)C(NC(=O)CNc1cc(F)cc(F)c1)C(=O) NO; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO )NC(=O)CNc3cc(cc(c3)F)F; c1cc(ccc1c2cc(c (c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CNc3cc(c c(c3)F)F; ONC(=O)[CH](NC(=O)CNc1cc(F)cc( F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3 |
N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide |
| 46665 | X4L | 1 | C20 H26 N6 | InChI=1S/C20H26N6/c1-14(2 )17-13-23-26-19(22-11-15- 6-4-3-5-7-15)10-18(25-20( 17)26)24-16-8-9-21-12-16/ h3-7,10,13-14,16,21-22H,8 -9,11-12H2,1-2H3,(H,24,25 )/t16-/m1/s1; KWDFGHBUDHESAI-MRXNPFEDSA-N |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H]4CC NC4; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CC NC4)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C @@H]4CCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3 ccccc3)NC4CCNC4 |
N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine |
| 46666 | X4M CHEMBL5086820 |
1 | C20 H25 N7 O10 P2 S2 | InChI=1S/C20H25N7O10P2S2/ c21-20-25-17-14(18(29)26- 20)24-8-27(17)19-16-15(28 )12(35-19)6-33-38(30,40)3 6-11-4-10(34-13-1-2-22-7- 23-13)3-9(11)5-32-39(31,4 1)37-16/h1-2,7-12,15-16,1 9,28H,3-6H2,(H,30,40)(H,3 1,41)(H3,21,25,26,29)/t9- ,10-,11+,12-,15-,16-,19-, 38-,39-/m1/s1; OYKBZTYSLUEHAP-FEFYGENMSA-N |
c1cncnc1O[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@ H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S) O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; c1cncnc1 OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4 n5cnc6c5N=C(NC6=O)N)O)S; NC1=Nc2n(cnc2C( =O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H] 5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C @@H]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(S )(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5) O)N=C(NC6=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH] 3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[ P](S)(=O)O[CH]3[CH]4O)Oc6ccncn6 |
(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| 46667 | X4N | 1 | C24 H36 F3 N5 O4 | InChI=1S/C24H36F3N5O4/c1- 22(2,3)17(31-21(36)24(25, 26)27)20(35)32-11-14-15(2 3(14,4)5)16(32)19(34)30-1 3(10-28)9-12-7-6-8-29-18( 12)33/h10,12-17,28H,6-9,1 1H2,1-5H3,(H,29,33)(H,30, 34)(H,31,36)/b28-10+/t12- ,13-,14-,15-,16-,17+/m0/s 1; ANWPXQGZBIGAAL-OMYRVQQUSA-N |
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@ H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCC NC3=O)C=N)C2(C)C; CC1(C2C1C(N(C2)C(=O)C( C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC 3=O)C=N)C; [H]/N=C/[C@H](C[C@@H]1CCCNC1= O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C (=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F; CC1(C )C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O )C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[CH] (NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C (=O)N[CH](C[CH]3CCCNC3=O)C=N)C2(C)C |
(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46668 | X4O | 1 | C16 H15 Br F N3 O3 | InChI=1S/C16H15BrFN3O3/c1 7-11-3-1-10(2-4-11)15(16( 23)21-24)20-14(22)9-19-13 -7-5-12(18)6-8-13/h1-8,15 ,19,24H,9H2,(H,20,22)(H,2 1,23)/t15-/m1/s1; VZOVWNGCSCSUGQ-OAHLLOKOSA-N |
ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br )cc2; Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1) C(=O)NO; c1cc(ccc1C(C(=O)NO)NC(=O)CNc2cc c(cc2)F)Br; c1cc(ccc1[C@H](C(=O)NO)NC(=O )CNc2ccc(cc2)F)Br; ONC(=O)[C@H](NC(=O)CN c1ccc(F)cc1)c2ccc(Br)cc2 |
N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide |
| 46669 | X4P ZINC000000154099 |
5 | C6 H5 Cl N2 O | InChI=1S/C6H5ClN2O/c7-5-3 -4(6(8)10)1-2-9-5/h1-3H,( H2,8,10); DEMJOLRJLACBRX-UHFFFAOYSA-N |
c1cnc(cc1C(=O)N)Cl; C(N)(c1cc(Cl)ncc1)=O ; NC(=O)c1ccnc(Cl)c1 |
2-chloropyridine-4-carboxamide |
| 46670 | X4Q | 1 | C20 H26 N6 | InChI=1S/C20H26N6/c1-14(2 )17-13-23-26-19(22-11-15- 6-4-3-5-7-15)10-18(25-20( 17)26)24-16-8-9-21-12-16/ h3-7,10,13-14,16,21-22H,8 -9,11-12H2,1-2H3,(H,24,25 )/t16-/m0/s1; KWDFGHBUDHESAI-INIZCTEOSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4) nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4C CNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccccc3 )N[C@H]4CCNC4; CC(C)c1cnn2c1nc(cc2NCc3cc ccc3)NC4CCNC4 |
N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine |
| 46671 | X4R | 4 | C50 H64 N12 O5 S2 | InChI=1S/C50H64N12O5S2/c1 -30-27-60(22-11-23-61(30) 48-53-20-18-36(56-48)44-5 8-47(67-59-44)50(6)19-10- 12-38-40(50)35(25-51)43(5 2)69-38)21-9-7-8-13-39(64 )57-42(49(3,4)5)46(66)62- 28-34(63)24-37(62)45(65)5 4-26-32-14-16-33(17-15-32 )41-31(2)55-29-68-41/h14- 18,20,29-30,34,37,42,63H, 7-13,19,21-24,26-28,52H2, 1-6H3,(H,54,65)(H,57,64)/ t30-,34+,37-,42+,50-/m0/s 1; KIQBPBZVTOQEQU-ZLYJQSHCSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN4CCC N([C@H](C4)C)c5nccc(n5)c6nc(on6)[C@]7(CC Cc8c7c(c(s8)N)C#N)C)O; C[CH]1CN(CCCCCC(= O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3cc c(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c 6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78; C[C@ H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C [C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C )CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8s c(N)c(C#N)c78; Cc1c(scn1)c2ccc(cc2)CNC(= O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCN4C CCN(C(C4)C)c5nccc(n5)c6nc(on6)C7(CCCc8c7 c(c(s8)N)C#N)C)O |
(2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 46672 | X4S | 0 | C20 H34 O14 S3 | InChI=1S/C20H34O14S3/c21- 5-1-32-18(14(27)9(5)22)36 -7-3-34-20(16(29)11(7)24) 37-8-4-33-19(15(28)12(8)2 5)35-6-2-31-17(30)13(26)1 0(6)23/h5-30H,1-4H2/t5-,6 -,7-,8-,9+,10+,11+,12+,13 -,14-,15-,16-,17-,18+,19+ ,20+/m1/s1; DHSTUGPKLPBXEA-SVRBUABSSA-N |
S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC (SC3OCC(O)C(O)C3O)C(O)C4O; O[C@@H]1CO[C@ @H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[ C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O )[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ; C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H] 2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H ]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H ]([C@H]4O)O)O)O)O)O; C1C(C(C(C(O1)SC2COC (C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O )O)O)O; O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3 CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH] (O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O |
beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anose; thio-linked xylotetraose |
| 46673 | X4T | 1 | C16 H16 Br N3 O3 | InChI=1S/C16H16BrN3O3/c17 -12-8-6-11(7-9-12)15(16(2 2)20-23)19-14(21)10-18-13 -4-2-1-3-5-13/h1-9,15,18, 23H,10H2,(H,19,21)(H,20,2 2)/t15-/m1/s1; OWOBNWFQHMQCNQ-OAHLLOKOSA-N |
Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO; ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(Br)cc 2; c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)Br)C(=O )NO; ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc (Br)cc2; c1ccc(cc1)NCC(=O)N[C@H](c2ccc(c c2)Br)C(=O)NO |
N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide |
| 46674 | X4U CHEMBL3693786 DB15449 ZINC000098023187 |
6 | C24 H26 Cl N5 O3 | InChI=1S/C24H26ClN5O3/c25 -20-12-7-8-13-21(20)30(19 -10-4-3-5-11-19)24-27-16- 18(17-28-24)23(32)26-15-9 -2-1-6-14-22(31)29-33/h3- 5,7-8,10-13,16-17,33H,1-2 ,6,9,14-15H2,(H,26,32)(H, 29,31); VLIUIBXPEDFJRF-UHFFFAOYSA-N |
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2) c3ccccc3Cl; c1ccc(cc1)N(c2ccccc2Cl)c3ncc (cn3)C(=O)NCCCCCCC(=O)NO; ONC(=O)CCCCCCN C(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1 |
Citarinostat; 2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide |
| 46675 | X4V ZINC000032175846 |
1 | C7 H11 N3 | InChI=1S/C7H11N3/c1-10(2) 6-3-4-9-7(8)5-6/h3-5H,1-2 H3,(H2,8,9); QEDNABCLVCJRLV-UHFFFAOYSA-N |
CN(C)c1ccnc(N)c1; CN(C)c1ccnc(c1)N | N~4~,N~4~-dimethylpyridine-2,4-diamine |
| 46676 | X4W | 1 | C22 H18 N4 O2 | InChI=1S/C22H18N4O2/c1-15 (16-7-3-2-4-8-16)26-21(27 )14-28-19-11-10-17(24-22( 19)26)18-13-23-20-9-5-6-1 2-25(18)20/h2-13,15H,14H2 ,1H3/t15-/m1/s1; SYVMVOGMTMPBEH-OAHLLOKOSA-N |
CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccc cc1; C[C@H](c1ccccc1)N2c3c(ccc(n3)c4cnc5 n4cccc5)OCC2=O; CC(c1ccccc1)N2c3c(ccc(n3 )c4cnc5n4cccc5)OCC2=O; C[CH](N1C(=O)COc2 ccc(nc12)c3cnc4ccccn34)c5ccccc5; C[C@@H] (N1C(=O)COc2ccc(nc12)c3cnc4ccccn34)c5ccc cc5 |
(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
| 46677 | X4X | 6 | C20 H37 N O3 | InChI=1S/C20H37NO3/c1-2-3 -4-5-6-8-11-14-19(23)15-1 2-9-7-10-13-16-20(24)21-1 7-18-22/h6,8,11,14,19,22- 23H,2-5,7,9-10,12-13,15-1 8H2,1H3,(H,21,24)/b8-6-,1 4-11+/t19-/m0/s1; VYCHZJQSKAOAAT-HGKNAVPSSA-N |
CCCCCC=CC=C[CH](O)CCCCCCCC(=O)NCCO; CCCC C\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO; OCCN C(=O)CCCCCCCC(O)\C=C\C=C/CCCCC; CCCCC/C= C\C=C\[C@@H](CCCCCCCC(=O)NCCO)O; CCCCCC= CC=CC(CCCCCCCC(=O)NCCO)O |
(9R,10E,12Z)-9-hydroxy-N-(2-hydroxyethyl)octadeca-10,12-dienamide |
| 46678 | X4Y | 0 | C9 H18 N2 O | InChI=1S/C9H18N2O/c10-9-6 -8(11-12-9)7-4-2-1-3-5-7/ h7-9,11H,1-6,10H2/t8-,9+/ m0/s1; YFSXUMOYIHJBSI-DTWKUNHWSA-N |
C2C(C1CC(N)ON1)CCCC2; C1CCC(CC1)[C@@H]2C [C@@H](ON2)N; N[C@H]1C[C@H](NO1)C2CCCCC2 ; C1CCC(CC1)C2CC(ON2)N; N[CH]1C[CH](NO1) C2CCCCC2 |
(3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine |
| 46679 | X4Z | 0 | C25 H28 N8 O S | InChI=1S/C25H28N8OS/c1-15 -26-18-11-12-35-20(18)23( 27-15)29-22-17-13-33(25(2 ,3)21(17)30-31-22)24(34)2 8-19(14-32(4)5)16-9-7-6-8 -10-16/h6-12,19H,13-14H2, 1-5H3,(H,28,34)/b29-22+/t 19-/m1/s1; JTNVXNKEXQGDNF-SQQMWKICSA-N |
Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC( CN(C)C)c5ccccc5)(C)C)N=N3; Cc1nc2ccsc2c( n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5 ccccc5)(C)C)N=N3; CN(C)C[CH](NC(=O)N1CC2 =C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5cccc c5; CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3 nc(C)nc4ccsc34)C1(C)C)c5ccccc5; O=C(NC(c 1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c 3scc2)C)C=4C5)(C)C |
(3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE; PF-0375830 |
| 46680 | X50 CHEMBL4471850 |
1 | C22 H30 N6 O2 | InChI=1S/C22H30N6O2/c1-15 (2)17-12-26-28-20(24-11-1 6-6-4-3-5-7-16)10-19(27-2 1(17)28)25-14-22(30)8-9-2 3-13-18(22)29/h3-7,10,12, 15,18,23-24,29-30H,8-9,11 ,13-14H2,1-2H3,(H,25,27)/ t18-,22-/m1/s1; OVDMCYNLHNMECD-XMSQKQJNSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC [CH]4O)nc12; CC(C)c1cnn2c1nc(cc2NCc3cccc c3)NCC4(CCNCC4O)O; CC(C)c1cnn2c1nc(cc2NC c3ccccc3)NC[C@@]4(CCNC[C@H]4O)O; CC(C)c1 cnn2c(NCc3ccccc3)cc(NC[C@]4(O)CCNC[C@H]4 O)nc12 |
(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
| 46681 | X51 | 1 | C6 H16 N2 O2 | InChI=1S/C6H16N2O2/c1-6(9 ,10)8-5-3-2-4-7/h8-10H,2- 5,7H2,1H3; SEXXKOJZDMIAOI-UHFFFAOYSA-N |
CC(NCCCCN)(O)O; CC(O)(NCCCCN)O; CC(O)(O) NCCCCN |
1-[(4-aminobutyl)amino]ethane-1,1-diol |
| 46682 | X52 CHEMBL5872891 |
1 | C22 H28 N6 O2 S2 | InChI=1S/C22H28N6O2S2/c1- 6-18-19(13-23)21(27(3)12- 11-25-2)26-22(20(18)14-24 )31-15-16-7-9-17(10-8-16) 28(4)32(5,29)30/h7-10,25H ,6,11-12,15H2,1-5H3; GQHBHKILJGTNGL-UHFFFAOYSA-N |
CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(= O)C)N(C)CCNC)C#N; CCc1c(C#N)c(N(CCNC)C)n c(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O; CCc1 c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc( N(C)CCNC)c1C#N |
N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide |
| 46683 | X53 | 8 | C50 H60 N12 O6 S2 | InChI=1S/C50H60N12O6S2/c1 -29(2)41(47(65)62-27-34(6 3)22-37(62)46(64)54-25-32 -11-13-33(14-12-32)43-31( 4)55-28-69-43)38-23-40(58 -67-38)66-21-7-6-18-60-19 -9-20-61(30(3)26-60)49-53 -17-15-36(56-49)45-57-48( 68-59-45)50(5)16-8-10-39- 42(50)35(24-51)44(52)70-3 9/h11-15,17,23,28-30,34,3 7,41,63H,6-10,16,18-22,25 -27,52H2,1-5H3,(H,54,64)/ t30-,34+,37-,41+,50-/m0/s 1; YIBGZBSCYLTBRE-GMDSDUMKSA-N |
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O) NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([ C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)C CCc9sc(N)c(C#N)c89)c4; Cc1c(scn1)c2ccc(c c2)CNC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCCCN 5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9 c8c(c(s9)N)C#N)C)C(C)C)O; CC(C)[CH](C(=O )N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc 3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6 )c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H ](CN3C(=O)[C@@H](c4cc(no4)OCCCCN5CCCN([C @H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c 8c(c(s9)N)C#N)C)C(C)C)O |
(2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 46684 | X54 | 1 | C9 H23 N3 O2 | InChI=1S/C9H23N3O2/c1-9(1 3,14)12-8-3-2-6-11-7-4-5- 10/h11-14H,2-8,10H2,1H3; WAYWJVQKELFVTE-UHFFFAOYSA-N |
CC(NCCCCNCCCN)(O)O; CC(O)(O)NCCCCNCCCN; C(CCNCCCCNC(C)(O)O)N |
1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol |
| 46685 | X55 ZINC000039310179 |
1 | C17 H16 Br N O3 S | InChI=1S/C17H16BrNO3S/c1- 22-15-7-12(13(18)8-14(15) 20)17-19(16(21)10-23-17)9 -11-5-3-2-4-6-11/h2-8,17, 20H,9-10H2,1H3/t17-/m1/s1; IHRIZEYEEMHXFS-QGZVFWFLSA-N |
O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br; COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3 ; COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)c c1O; COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2) Cc3ccccc3; COc1cc([CH]2SCC(=O)N2Cc3ccccc 3)c(Br)cc1O |
(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one |
| 46686 | X56 CHEMBL1435 DB01327 ZINC000003830405 |
3 | C14 H14 N8 O4 S3 | InChI=1S/C14H14N8O4S3/c1- 6-17-18-14(29-6)28-4-7-3- 27-12-9(11(24)22(12)10(7) 13(25)26)16-8(23)2-21-5-1 5-19-20-21/h5,9,12H,2-4H2 ,1H3,(H,16,23)(H,25,26)/t 9-,12-/m1/s1; MLYYVTUWGNIJIB-BXKDBHETSA-N |
Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cn nn4)C3=O)C(O)=O)nn1; Cc1sc(SCC2=C(N3[C@H ](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)n n1; Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn 4cnnn4)SC2)C(=O)O; Cc1nnc(s1)SCC2=C(N3[C @@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O )O |
Cefazolin |
| 46687 | X57 | 2 | C10 H14 F N3 O5 | InChI=1S/C10H14FN3O5/c1-5 -2-7(9(12)16)14(4-15)3-6( 5)13-19-8(11)10(17)18/h2, 4,6-8,13H,3H2,1H3,(H2,12, 16)(H,17,18)/t6-,7-,8-/m0 /s1; NOCLDVJNWBTORY-FXQIFTODSA-N |
O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N; CC1 =C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C (N)=O; CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O )N; CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O )F)C=O)C(=O)N; CC1=C[CH](N(C[CH]1NO[CH]( F)C(O)=O)C=O)C(N)=O |
(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid |
| 46688 | X58 | 1 | C22 H30 N6 O2 | InChI=1S/C22H30N6O2/c1-15 (2)17-12-26-28-20(24-11-1 6-6-4-3-5-7-16)10-19(27-2 1(17)28)25-14-22(30)8-9-2 3-13-18(22)29/h3-7,10,12, 15,18,23-24,29-30H,8-9,11 ,13-14H2,1-2H3,(H,25,27)/ t18-,22-/m0/s1; OVDMCYNLHNMECD-AVRDEDQJSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC [CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc( NC[C@@]4(O)CCNC[C@@H]4O)nc12; CC(C)c1cnn 2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O; CC(C )c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C @@H]4O)O |
(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
| 46689 | X59 CHEMBL5612824 |
2 | C21 H21 N3 O4 | InChI=1S/C21H21N3O4/c1-13 (2)28-16-8-9-19(27-3)17(1 0-16)23-20-12-22-11-18(24 -20)14-4-6-15(7-5-14)21(2 5)26/h4-13H,1-3H3,(H,23,2 4)(H,25,26); YITHRAGTKVMJPO-UHFFFAOYSA-N |
CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C( =O)O)OC; COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3 ccc(cc3)C(O)=O |
4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid |
| 46690 | X5A CHEMBL81241 ZINC000001529505 |
1 | C6 H14 N2 O | InChI=1S/C6H14N2O/c1-6(9) 8-5-3-2-4-7/h2-5,7H2,1H3, (H,8,9); KLZGKIDSEJWEDW-UHFFFAOYSA-N |
CC(=O)NCCCCN; CC(NCCCCN)=O | N-(4-aminobutyl)acetamide; N-Acetylputrescine |
| 46691 | X5B | 2 | C26 H31 Cl N4 O4 | InChI=1S/C26H31ClN4O4/c27 -20-12-19(22-2-1-9-29-30- 22)13-21(14-20)28-10-7-17 -3-5-18(6-4-17)8-11-31-15 -24(33)26(35)25(34)23(31) 16-32/h1-6,9,12-14,23-26, 28,32-35H,7-8,10-11,15-16 H2/t23-,24+,25-,26-/m1/s1; OCKWGRBGNLPCDQ-XDZVQPMWSA-N |
c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN 4CC(C(C(C4CO)O)O)O; c1cc(nnc1)c2cc(cc(c2 )Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H ]([C@H]4CO)O)O)O; Clc1cc(cc(c1)NCCc1ccc( CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1; OC[C @@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cc c(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2; OC[CH]1 [CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc( Cl)cc(c3)c4cccnn4)cc2 |
(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol |
| 46692 | X5C | 8 | C45 H56 N6 O6 | InChI=1S/C45H56N6O6/c1-5- 6-8-21-41(54)48-37(23-31- 25-46-35-19-13-11-17-33(3 1)35)42(55)49-38(24-32-26 -47-36-20-14-12-18-34(32) 36)43(56)50-40(22-30-15-9 -7-10-16-30)45(4)44(3,28- 53)51-39(27-52)29(2)57-45 /h7,9-20,25-27,29,37-40,4 6-47,51,53H,5-6,8,21-24,2 8H2,1-4H3,(H,48,54)(H,49, 55)(H,50,56)/t29-,37+,38+ ,39-,40+,44-,45+/m1/s1; CAPIPKYPZCWPIP-WTXFIQMLSA-N |
CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O )N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H]( Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C )C=O)(C)CO)C; CCCCCC(=O)N[CH](Cc1c[nH]c2 ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(= O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[ C]6(C)CO)C=O; CCCCCC(=O)N[C@@H](Cc1c[nH] c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34 )C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C )[C@H](N[C@]6(C)CO)C=O; CCCCCC(=O)NC(Cc1 c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4 )C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C )CO)C |
N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide; proteasome inhibitor CP-17 |
| 46693 | X5D CHEMBL5779637 |
1 | C20 H25 N7 O12 P2 | InChI=1S/C20H25N7O12P2/c2 1-20-25-17-14(18(29)26-20 )24-8-27(17)19-16-15(28)1 2(37-19)6-35-40(30,31)38- 11-4-10(36-13-1-2-22-7-23 -13)3-9(11)5-34-41(32,33) 39-16/h1-2,7-12,15-16,19, 28H,3-6H2,(H,30,31)(H,32, 33)(H3,21,25,26,29)/t9-,1 0-,11+,12-,15-,16-,19-/m1 /s1; IQDCEFNXFAZHCY-SECPXAEJSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O) (=O)O[CH]5C[CH](C[CH]5CO[P](O)(=O)O[CH]3 [CH]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(O )(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5) O)N=C(NC6=O)N; c1cncnc1O[C@@H]2C[C@@H]3C OP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=O)(O[C @H]3C2)O)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[ P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O) (=O)O[C@@H]3[C@@H]4O)Oc6ccncn6; c1cncnc1 OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)O)OC4 n5cnc6c5N=C(NC6=O)N)O)O |
(2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| 46694 | X5E CHEMBL5614031 |
2 | C22 H19 N3 O3 | InChI=1S/C22H19N3O3/c1-14 (2)28-18-8-7-16-9-10-25(2 0(16)11-18)21-13-23-12-19 (24-21)15-3-5-17(6-4-15)2 2(26)27/h3-14H,1-2H3,(H,2 6,27); FMENLVZROFNANR-UHFFFAOYSA-N |
CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O) =O)c2c1; CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3) c4ccc(cc4)C(=O)O |
4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid |
| 46695 | X5F | 2 | C24 H29 N5 O10 S | InChI=1S/C24H29N5O10S/c25 -21(32)18(8-9-19(30)31)29 -23(34)16-2-1-3-17(20(16) 24(35)36)27-10-12-39-13-1 1-28-22(33)14-4-6-15(7-5- 14)40(26,37)38/h1-7,18,27 H,8-13H2,(H2,25,32)(H,28, 33)(H,29,34)(H,30,31)(H,3 5,36)(H2,26,37,38)/t18-/m 1/s1; BGBYSJKQYBBRTL-GOSISDBHSA-N |
c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)( =O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; NC( =O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC (=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O; c1c c(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O) N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N; O= S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(= O)NC(CCC(=O)O)C(N)=O)c1C(=O)O; NC(=O)[CH ](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2cc c(cc2)[S](N)(=O)=O)c1C(O)=O |
2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid |
| 46696 | X5G CHEMBL3622942 ZINC000263620338 |
2 | C27 H36 N6 O2 | InChI=1S/C27H36N6O2/c1-19 -12-23(13-20(2)26(19)35-1 1-10-31-8-4-5-9-31)29-27- 28-7-6-25(30-27)33-14-21( 3)22(16-33)15-32-17-24(34 )18-32/h6-7,12-14,16,24,3 4H,4-5,8-11,15,17-18H2,1- 3H3,(H,28,29,30); CXYOUSONGUCKEF-UHFFFAOYSA-N |
Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCC N5CCCC5)c(C)c4)n3; O(c4c(cc(Nc3nc(n1cc(c (c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5; Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc( c(c4)CN5CC(C5)O)C |
1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol |
| 46697 | X5H | 0 | C8 H13 N O4 | InChI=1S/C8H13NO4/c10-7(1 1)4-2-1-3-5-9-6-8(12)13/h 1,3,9H,2,4-6H2,(H,10,11)( H,12,13)/b3-1+; NGHLUBBLFARTJA-HNQUOIGGSA-N |
C(CC(=O)O)/C=C/CNCC(=O)O; OC(=O)CCC=CCNC C(O)=O; C(CC(=O)O)C=CCNCC(=O)O; OC(=O)CC /C=C/CNCC(O)=O |
(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid |
| 46698 | X5I | 1 | C21 H23 N5 O2 | InChI=1S/C21H23N5O2/c27-2 0-14-28-18-9-8-16(17-12-2 3-19-7-3-5-11-25(17)19)24 -21(18)26(20)13-15-6-2-1- 4-10-22-15/h3,5,7-9,11-12 ,15,22H,1-2,4,6,10,13-14H 2/t15-/m1/s1; YYCHTNBYNGXUNO-OAHLLOKOSA-N |
O=C1COc2ccc(nc2N1C[CH]3CCCCCN3)c4cnc5ccc cn45; c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)C O4)C[C@H]5CCCCCN5; O=C1COc2ccc(nc2N1CC1C CCCCN1)c1cnc2ccccn21; c1ccn2c(c1)ncc2c3c cc4c(n3)N(C(=O)CO4)CC5CCCCCN5; O=C1COc2c cc(nc2N1C[C@H]3CCCCCN3)c4cnc5ccccn45 |
(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
| 46699 | X5J CHEMBL5092444 |
1 | C20 H26 N8 O9 P2 S2 | InChI=1S/C20H26N8O9P2S2/c 21-20-26-17-14(18(30)27-2 0)24-8-28(17)19-16-15(29) 12(35-19)6-34-38(31,40)36 -11-4-10(25-13-1-2-22-7-2 3-13)3-9(11)5-33-39(32,41 )37-16/h1-2,7-12,15-16,19 ,29H,3-6H2,(H,31,40)(H,32 ,41)(H,22,23,25)(H3,21,26 ,27,30)/t9-,10-,11+,12-,1 5-,16-,19-,38-,39-/m1/s1; DXJHOSYLPZBMEZ-FEFYGENMSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S) (=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3 [CH]4O)Nc6ccncn6; c1nc6c(n1C2OC3COP(=O)( OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N= C(NC6=O)N; c1cncnc1NC2CC3COP(=O)(OC4C(C( COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O )S; c1cncnc1N[C@@H]2C[C@@H]3CO[P@](=O)(O [C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C 2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; NC1= Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S )(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O )O[C@@H]3[C@@H]4O)Nc6ccncn6 |
(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| 46700 | X5K | 12 | C48 H69 N13 O5 S | InChI=1S/C48H69N13O5S/c1- 29-37(31(3)59(9)56-29)27- 58(8)46-53-45(57(7)21-20- 40(64)51-35-15-16-35)54-4 7(55-46)60-22-18-32(19-23 -60)12-17-39(63)52-42(48( 4,5)6)44(66)61-26-36(62)2 4-38(61)43(65)49-25-33-10 -13-34(14-11-33)41-30(2)5 0-28-67-41/h10-11,13-14,2 8,32,35-36,38,42,62H,12,1 5-27H2,1-9H3,(H,49,65)(H, 51,64)(H,52,63)/t36-,38+, 42-/m1/s1; NCTRMGWBUJFIPQ-ZJMRITFWSA-N |
Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC( =O)NC3CC3)N4CCC(CC4)CCC(=O)N[C@H](C(=O)N 5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)c7c(ncs 7)C)O)C(C)(C)C; Cc1c(c(n(n1)C)C)CN(C)c2n c(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC( =O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c( ncs7)C)O)C(C)(C)C; CN(CCC(=O)NC1CC1)c2nc (nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[ C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C) C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; CN(CCC(=O) NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[CH] (C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c 6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; Cc 1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)N C1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC 1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C |
N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
| 46701 | X5L ZINC000029556223 |
1 | C13 H25 N3 O7 S2 | InChI=1S/C13H25N3O7S2/c1- 7(2)12(25(21,22)23)16-11( 18)9(6-24)15-10(17)5-3-4- 8(14)13(19)20/h7-9,12,24H ,3-6,14H2,1-2H3,(H,15,17) (H,16,18)(H,19,20)(H,21,2 2,23)/t8-,9-,12-/m0/s1; SLYPAEUXHCDCFQ-AUTRQRHGSA-N |
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@ H](C(=O)O)N)S(=O)(=O)O; CC(C)C(NC(=O)C(C S)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O; CC(C)[ CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O )[S](O)(=O)=O; CC(C)[C@@H](NC(=O)[C@H](C S)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O |
(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
| 46702 | X5M | 10 | C15 H21 N4 O3 | InChI=1S/C15H21N4O3/c1-4- 18(5-2)12-7-6-11(9-13(12) 19(21)22)15-10(3)8-14(20) 16-17-15/h6-7,9-10H,4-5,8 H2,1-3H3,(H,16,20)(H,21,2 2)/t10-/m1/s1; OQEBJJKKKZAUSG-SNVBAGLBSA-N |
CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H ]2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O) CC2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O )C[C@H]2C; CCN(CC)c1ccc(cc1[N](O)=O)C2=N NC(=O)C[CH]2C |
(4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one |
| 46703 | X5N | 2 | C19 H19 N5 O2 | InChI=1S/C19H19N5O2/c25-1 8-12-26-16-5-4-14(15-11-2 1-17-3-1-2-10-23(15)17)22 -19(16)24(18)13-6-8-20-9- 7-13/h1-5,10-11,13,20H,6- 9,12H2; SQOLXUGRJNPDOA-UHFFFAOYSA-N |
c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C5C CNCC5; O=C1COc2ccc(nc2N1C3CCNCC3)c4cnc5c cccn45; O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2 ccccn21 |
(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
| 46704 | X5O CHEMBL3661754 DB17576 ZINC000150188638 |
4 | C27 H29 N5 O | InChI=1S/C27H29N5O/c1-17- 14-24(22-4-3-5-22)25(26-2 9-18(2)30-31-26)15-23(17) 27(33)32-12-10-21(11-13-3 2)20-8-6-19(16-28)7-9-20/ h6-9,14-15,21-22H,3-5,10- 13H2,1-2H3,(H,29,30,31); BBGOSBDSLYHMRA-UHFFFAOYSA-N |
Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4C CC(CC4)c5ccc(cc5)C#N; O=C(c1cc(c2nnc(C)[ NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)c c1; Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3) C#N)c4[nH]c(nn4)C)C5CCC5 |
denifanstat; 4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile |
| 46705 | X5P CHEMBL77056 ZINC000003175543 |
0 | C7 H11 N O5 | InChI=1S/C7H11NO5/c1-4(7( 12)13)8-5(9)2-3-6(10)11/h 4H,2-3H2,1H3,(H,8,9)(H,10 ,11)(H,12,13)/t4-/m0/s1; KAOMVEQNJVSESC-BYPYZUCNSA-N |
C[C@@H](C(=O)O)NC(=O)CCC(=O)O; C[C@H](NC (=O)CCC(O)=O)C(O)=O; C[CH](NC(=O)CCC(O)= O)C(O)=O; CC(C(=O)O)NC(=O)CCC(=O)O |
4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid |
| 46706 | X5R | 0 | C15 H12 F2 N2 O4 | InChI=1S/C15H12F2N2O4/c1- 19-12(3-4-13(20)23-2)18-1 1(15(19)22)7-8-5-9(16)14( 21)10(17)6-8/h3-7,21H,1-2 H3/b4-3+,11-7-; LXQQJPJEYBZZSO-ZDVGJPJSSA-N |
CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C= C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(= C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C= CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1 C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O C |
methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate |
| 46707 | X5S | 0 | C25 H42 O17 S4 | InChI=1S/C25H42O17S4/c26- 6-1-39-22(17(33)11(6)27)4 4-8-3-41-24(19(35)13(8)29 )46-10-5-42-25(20(36)15(1 0)31)45-9-4-40-23(18(34)1 4(9)30)43-7-2-38-21(37)16 (32)12(7)28/h6-37H,1-5H2/ t6-,7-,8-,9-,10-,11+,12+, 13+,14+,15+,16-,17-,18-,1 9-,20-,21-,22+,23+,24+,25 +/m1/s1; AFEUKIGCSANJHD-KUFDKHFESA-N |
O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H ]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C @@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[ C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[ C@H]1O; C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3C OC(C(C3O)O)SC4COC(C(C4O)O)SC5COC(C(C5O)O )O)O)O)O; C1[C@H]([C@@H]([C@H]([C@@H](O1 )S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H ]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@ H]([C@@H]([C@H]4O)O)S[C@@H]5CO[C@H]([C@@ H]([C@H]5O)O)O)O)O)O; S(C2COC(SC1C(O)C(O )C(O)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C (O)C3O)C(O)C4O)C(O)C5O; O[CH]1CO[CH](S[C H]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](S[CH ]5CO[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[ CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O |
beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose; thio-linked xylopentaose |
| 46708 | X5T | 1 | C37 H49 N9 O16 P2 | InChI=1S/C37H49N9O16P2/c1 -44-25-8-3-19(11-23(25)24 (12-28(44)47)43-21-4-6-22 (7-5-21)57-10-9-56-2)20-1 3-42-46(14-20)37-33(51)31 (49)27(61-37)16-59-64(54, 55)62-63(52,53)58-15-26-3 0(48)32(50)36(60-26)45-18 -41-29-34(38)39-17-40-35( 29)45/h3,8,11-14,17-18,21 -22,26-27,30-33,36-37,43, 48-51H,4-7,9-10,15-16H2,1 -2H3,(H,52,53)(H,54,55)(H 2,38,39,40)/t21-,22-,26-, 27-,30-,31-,32-,33-,36-,3 7-/m1/s1; WTFSRMVUMGMJHZ-YDMLZLAJSA-N |
COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3 ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O) (=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C @@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O ; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC) c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O CC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O; CN1c 2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn( c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)( O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O 6)n7cnc8c7ncnc8N)O)O)O)O; COCCO[CH]1CC[C H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4 )[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH ]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[ CH](O)[CH]5O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 46709 | X5U ZINC000036914687 |
0 | C10 H12 I N O2 | InChI=1S/C10H12INO2/c1-10 (12,9(13)14)6-7-2-4-8(11) 5-3-7/h2-5H,6,12H2,1H3,(H ,13,14)/t10-/m0/s1; YNCJAZPOXKKAMD-JTQLQIEISA-N |
C[C@](Cc1ccc(cc1)I)(C(=O)O)N; C[C@](N)(C c1ccc(I)cc1)C(O)=O; CC(Cc1ccc(cc1)I)(C(= O)O)N; C[C](N)(Cc1ccc(I)cc1)C(O)=O |
(S)-alpha-methyl-4-Iodophenylalanine; (2S)-2-azanyl-3-(4-iodophenyl)-2-methyl-propanoic acid; 4-Iodo-alpha-methyl-L-phenylalanine |
| 46710 | X5V | 7 | C17 H16 N2 O8 | InChI=1S/C17H16N2O8/c20-1 2-3-1-2-11(15(12)22)16(23 )18-14(17(24)25)13(21)8-9 -4-6-10(7-5-9)19(26)27/h1 -7,13-14,20-22H,8H2,(H,18 ,23)(H,24,25)/t13-,14+/m1 /s1; IKEPVTXZQSIGBO-KGLIPLIRSA-N |
Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc 1)N(=O)=O; c1cc(c(c(c1)O)O)C(=O)N[C@@H]( [C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[C@ H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cc cc(O)c2O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC (C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[CH](Cc 1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c 2O)C(O)=O |
N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine |
| 46711 | X5W | 3 | C27 H25 B N3 O6 | InChI=1S/C27H25BN3O6/c1-3 1(16-17-7-5-4-6-8-17)27(3 3)18-11-19(28(34)35)13-20 (12-18)29-26(32)24-15-25( 37-3)22-10-9-21(36-2)14-2 3(22)30-24/h4-15,34H,16H2 ,1-3H3,(H,29,32); ZSCFNVNMTWBBBO-UHFFFAOYSA-N |
COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C (=O)N(C)Cc4ccccc4)[B](O)=O; B(=O)(c1cc(c c(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N (C)Cc4ccccc4)O |
[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron |
| 46712 | X5X | 4 | C24 H34 N4 O7 S | InChI=1S/C24H34N4O7S/c1-1 4(29)26-16(22(32)33)11-7- 8-12-25-20(31)18(21-28-19 (23(34)35)24(2,3)36-21)27 -17(30)13-15-9-5-4-6-10-1 5/h4-6,9-10,16,18-19,21,2 8H,7-8,11-13H2,1-3H3,(H,2 5,31)(H,26,29)(H,27,30)(H ,32,33)(H,34,35)/t16-,18+ ,19-,21+/m0/s1; JXFMICAVKFQPRG-GZMOKQHVSA-N |
CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C @H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(= O)O; CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc 1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O) =O; CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C) C(=O)O)NC(=O)Cc2ccccc2)C(=O)O; CC(=O)N[C @@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O |
(2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; PenG-Lys |
| 46713 | X5Y | 2 | C31 H39 N3 O3 S | InChI=1S/C31H39N3O3S/c1-3 1(2,3)37-30(36)34-27(20-2 4-12-6-4-7-13-24)23-38-28 (21-25-14-8-5-9-15-25)29( 35)33-19-11-17-26-16-10-1 8-32-22-26/h4-10,12-16,18 ,22,27-28H,11,17,19-21,23 H2,1-3H3,(H,33,35)(H,34,3 6)/t27-,28+/m0/s1; BOLACONGUVQQHM-WUFINQPMSA-N |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O) NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc cnc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS [C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3; CC(C) (C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)N CCCc2cccnc2)Cc3ccccc3; C(SC(C(NCCCc1cncc c1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C )=O |
tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 46714 | X5Z | 20 | C15 H23 Co N8 O4 | InChI=1S/C7H7N.2C4H8N2O2. Co.N3/c1-2-7-3-5-8-6-4-7; 2*1-3(5-7)4(2)6-8;;1-3-2/ h2-6H,1H2;2*7-8H,1-2H3;;/ q;2*-2;+6;-1/b;2*4-3-;;; KKXSWROVWVQWSY-GLPMUSQESA-N |
C=Cc1cc[n+](cc1)[Co]12(\N=[N+]=[N-])(N(O )C(C)=C(C)N1O)N(O)C(C)=C(C)N2O; CC1=C(C) N(O)[Co]2(N=[N+]=[N-])(N1O)(N(O)C(=C(C)N 2O)C)[n+]3ccc(C=C)cc3; CC1=C(N([Co]2(N1O )(N(C(=C(N2O)C)C)O)(N=[N+]=[N-])[n+]3ccc (cc3)C=C)O)C |
AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT |
| 46715 | X60 ZINC000006381097 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-3-5- 7(8,4-2)6(9)10/h3-5,8H2,1 -2H3,(H,9,10)/t7-/m0/s1; LBGMPMJSIJSELV-ZETCQYMHSA-N |
CCC[C](N)(CC)C(O)=O; CCCC(CC)(C(=O)O)N; CCC[C@@](N)(CC)C(O)=O; CCC[C@@](CC)(C(=O )O)N; CCCC(N)(CC)C(=O)O |
2-ethyl-L-norvaline |
| 46716 | X62 ZINC000095920635 |
1 | C12 H9 Cl2 N5 O3 | InChI=1S/C12H9Cl2N5O3/c13 -8-2-9(7(11(15)20)1-10(8) 19(21)22)16-3-6-4-17-12(1 4)18-5-6/h1-2,4-5,16H,3H2 ,(H2,15,20); FZWJCGAXJODLPL-UHFFFAOYSA-N |
Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2 C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc 2)[N+]([O-])=O; c1c(c(cc(c1[N+](=O)[O-]) Cl)NCc2cnc(nc2)Cl)C(=O)N |
4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide |
| 46717 | X63 ZINC000095920641 |
1 | C14 H17 N7 O4 | InChI=1S/C14H17N7O4/c15-1 3(23)9-3-12(21(24)25)11(1 7-1-2-22)4-10(9)18-5-8-6- 19-14(16)20-7-8/h3-4,6-7, 17-18,22H,1-2,5H2,(H2,15, 23)(H2,16,19,20); STRAQIMXXYJKPS-UHFFFAOYSA-N |
NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+]( [O-])=O; [O-][N+](=O)c2c(NCCO)cc(NCc1cnc (nc1)N)c(C(=O)N)c2; c1c(c(cc(c1[N+](=O)[ O-])NCCO)NCc2cnc(nc2)N)C(=O)N |
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide |
| 46718 | X64 CHEMBL2377825 ZINC000095920805 |
2 | C16 H13 N5 O5 S2 | InChI=1S/C16H13N5O5S2/c17 -15-14(13(22)11-3-1-2-4-1 2(11)21(23)24)27-16(20-15 )19-9-5-7-10(8-6-9)28(18, 25)26/h1-8H,17H2,(H,19,20 )(H2,18,25,26); JXJHPQHLHQTQQI-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(= O)(=O)N)N)[N+](=O)[O-]; Nc1nc(Nc2ccc(cc2 )[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-]) =O; [O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)N c3ccc(cc3)S(=O)(=O)N |
4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
| 46719 | X65 ZINC000095920767 |
1 | C14 H14 N4 O5 S | InChI=1S/C14H14N4O5S/c15- 14(19)12-7-10(18(20)21)3- 6-13(12)17-8-9-1-4-11(5-2 -9)24(16,22)23/h1-7,17H,8 H2,(H2,15,19)(H2,16,22,23 ); CWGIVRBYIAXEMP-UHFFFAOYSA-N |
NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O) [N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O)N )[N+](=O)[O-])S(=O)(=O)N; O=S(=O)(N)c1cc c(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N |
5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide |
| 46720 | X66 CHEMBL1551934 |
1 | C9 H9 N5 O2 | InChI=1S/C9H9N5O2/c10-8-1 2-7(13-9(11)14-8)5-3-4(15 )1-2-6(5)16/h1-3,15-16H,( H4,10,11,12,13,14); FFMXQJGTUTXUCC-UHFFFAOYSA-N |
c1cc(c(cc1O)c2nc(nc(n2)N)N)O; n1c(nc(nc1 c2c(O)ccc(O)c2)N)N; Nc1nc(N)nc(n1)c2cc(O )ccc2O |
2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol |
| 46721 | X67 CHEMBL1315002 |
1 | C9 H8 F N5 O | InChI=1S/C9H8FN5O/c10-4-1 -2-6(16)5(3-4)7-13-8(11)1 5-9(12)14-7/h1-3,16H,(H4, 11,12,13,14,15); LESNOWHOOHPPHR-UHFFFAOYSA-N |
c1cc(c(cc1F)c2nc(nc(n2)N)N)O; Nc1nc(N)nc (n1)c2cc(F)ccc2O; Fc1cc(c(O)cc1)c2nc(nc( n2)N)N |
2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol |
| 46722 | X68 | 1 | C16 H15 Br F N3 O3 | InChI=1S/C16H15BrFN3O3/c1 7-11-6-4-10(5-7-11)15(16( 23)21-24)20-14(22)9-19-13 -3-1-2-12(18)8-13/h1-8,15 ,19,24H,9H2,(H,20,22)(H,2 1,23)/t15-/m1/s1; CJYHJSOVGCDGDR-OAHLLOKOSA-N |
Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)N O; ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2cc c(Br)cc2; ONC(=O)[CH](NC(=O)CNc1cccc(F)c 1)c2ccc(Br)cc2; c1cc(cc(c1)F)NCC(=O)NC(c 2ccc(cc2)Br)C(=O)NO; c1cc(cc(c1)F)NCC(=O )N[C@H](c2ccc(cc2)Br)C(=O)NO |
N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide |
| 46723 | X69 ZINC000095921308 |
1 | C14 H14 N4 O4 | InChI=1S/C14H14N4O4/c1-22 -13-6-11(17-8-9-3-2-4-16- 7-9)10(14(15)19)5-12(13)1 8(20)21/h2-7,17H,8H2,1H3, (H2,15,19); FWSRAPWAIHFJQW-UHFFFAOYSA-N |
COc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccn c2; COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O) C(N)=O; [O-][N+](=O)c2c(OC)cc(NCc1cccnc1 )c(C(=O)N)c2 |
4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46724 | X6A ZINC000095920636 |
1 | C12 H11 Cl N6 O3 | InChI=1S/C12H11ClN6O3/c13 -8-2-9(7(11(14)20)1-10(8) 19(21)22)16-3-6-4-17-12(1 5)18-5-6/h1-2,4-5,16H,3H2 ,(H2,14,20)(H2,15,17,18); JNHRQRICVGMRKT-UHFFFAOYSA-N |
NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O -])=O; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cn c(nc2)N)C(=O)N; [O-][N+](=O)c2c(Cl)cc(NC c1cnc(nc1)N)c(C(=O)N)c2 |
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide |
| 46725 | X6B ZINC000095920714 |
1 | C16 H14 F N5 O3 S2 | InChI=1S/C16H14FN5O3S2/c1 7-9-2-1-3-11(8-9)20-15(23 )13-14(18)22-16(26-13)21- 10-4-6-12(7-5-10)27(19,24 )25/h1-8H,18H2,(H,20,23)( H,21,22)(H2,19,24,25); UERTXDNWFMBKLO-UHFFFAOYSA-N |
Fc1cccc(c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S( =O)(=O)N; c1cc(cc(c1)F)NC(=O)c2c(nc(s2)N c3ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2 )[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3 |
4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide |
| 46726 | X6C CHEMBL3108878 ZINC000095920951 |
4 | C17 H19 N3 O4 | InChI=1S/C17H19N3O4/c1-11 (21)20-9-14(22)6-15(20)17 (23)19-7-12-2-4-13(5-3-12 )16-8-18-10-24-16/h2-5,8, 10,14-15,22H,6-7,9H2,1H3, (H,19,23)/t14-,15+/m1/s1; KFYARNZFJDIZMC-CABCVRRESA-N |
CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2 )c3ocnc3; CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2 )c3cnco3)O; CC(=O)N1C[C@@H](C[C@H]1C(=O) NCc2ccc(cc2)c3cnco3)O; O=C(N1CC(O)CC1C(= O)NCc3ccc(c2ocnc2)cc3)C; CC(=O)N1C[CH](O )C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3 |
(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 46727 | X6D CHEMBL1083772 |
1 | C28 H30 Br Cl N6 O | InChI=1S/C28H30BrClN6O/c2 9-24-17-31-28-25(26(24)36 -11-9-34(10-12-36)18-21-3 -7-23(30)8-4-21)32-27(33- 28)22-5-1-20(2-6-22)19-35 -13-15-37-16-14-35/h1-8,1 7H,9-16,18-19H2,(H,31,32, 33); IZRXRZKKTJHSGV-UHFFFAOYSA-N |
Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34 )c5ccc(CN6CCOCC6)cc5)cc1; Clc1ccc(cc1)CN 6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCO CC5)CC6; c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3 )c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl |
6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE; CTT137444 |
| 46728 | X6E ZINC000001674864 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-3-5- 7(8,4-2)6(9)10/h3-5,8H2,1 -2H3,(H,9,10)/t7-/m1/s1; LBGMPMJSIJSELV-SSDOTTSWSA-N |
CCC[C@](N)(CC)C(O)=O; CCC[C](N)(CC)C(O)= O; CCCC(CC)(C(=O)O)N; CCC[C@](CC)(C(=O)O )N; CCCC(N)(CC)C(=O)O |
2-ethyl-D-norvaline |
| 46729 | X6G CHEMBL3622929 ZINC000263620854 |
1 | C20 H24 N6 O | InChI=1S/C20H24N6O/c1-13- 6-14(2)8-17(7-13)22-20-21 -5-4-19(23-20)26-10-16(15 (3)24-26)9-25-11-18(27)12 -25/h4-8,10,18,27H,9,11-1 2H2,1-3H3,(H,21,22,23); OQBGPKGYCQBCOV-UHFFFAOYSA-N |
Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c( C)n3)c1; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3 )C)Nc4cc(cc(c4)C)C; Cc1cc(cc(c1)Nc2nccc( n2)n3cc(c(n3)C)CN4CC(C4)O)C |
1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol |
| 46730 | X6H | 0 | C13 H14 N5 O8 P | InChI=1S/C13H14N5O8P/c19- 6-3-9(26-7(6)4-25-27(22,2 3)24)18-5-14-10-11(18)16- 13-15-8(20)1-2-17(13)12(1 0)21/h1-2,5-7,9,19H,3-4H2 ,(H,15,16,20)(H2,22,23,24 )/t6-,7+,9+/m0/s1; NJGWJRXLEBYAKE-LKEWCRSYSA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c nc3C(=O)N4C=CC(=O)NC4=Nc23; c1nc2c(n1C3C C(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3 C(=O)N4C=CC(=O)NC4=Nc23; O=P(O)(O)OCC1OC (CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O; c1nc2 c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O )N=C4NC(=O)C=CN4C2=O |
(4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione |
| 46731 | X6I | 1 | C13 H20 N3 O7 P S | InChI=1S/C13H20N3O7PS/c1- 8-12(17)10(9(4-16-8)6-23- 24(20,21)22)5-15-2-3-25-7 -11(14)13(18)19/h4-5,11,1 7H,2-3,6-7,14H2,1H3,(H,18 ,19)(H2,20,21,22)/b15-5+/ t11-/m0/s1; BWEPWNLQXWSAOF-QZSDQICDSA-N |
Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O) (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC [C@@H](C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O) c(C=NCCSC[C@H](N)C(O)=O)c1O; Cc1ncc(CO[P ](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O; Cc 1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N )O |
S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine |
| 46732 | X6J | 1 | C35 H41 N3 O3 S | InChI=1S/C35H41N3O3S/c1-3 5(2,3)41-34(40)38-30(23-2 9-18-9-17-28-16-7-8-19-31 (28)29)25-42-32(22-26-12- 5-4-6-13-26)33(39)37-21-1 1-15-27-14-10-20-36-24-27 /h4-10,12-14,16-20,24,30, 32H,11,15,21-23,25H2,1-3H 3,(H,37,39)(H,38,40)/t30- ,32+/m1/s1; XDOKSTKEPWQDPB-BHYZAODMSA-N |
CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3 ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O) N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc 3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)N[CH] (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c ccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](CS[C@ @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4 ccccc34; C(C(Cc1cccc2ccccc12)NC(OC(C)(C) C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4 |
tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| 46733 | X6K CHEMBL573339 DB17046 ZINC000003963016 |
5 | C19 H16 N4 O3 | InChI=1S/C19H16N4O3/c24-1 3-4-1-3-12(11-13)17-21-15 -14-5-2-6-20-19(14)26-16( 15)18(22-17)23-7-9-25-10- 8-23/h1-6,11,24H,7-10H2; TUVCWJQQGGETHL-UHFFFAOYSA-N |
n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5 ; c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CC OCC5; Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5nccc c5c4n2 |
3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL; PI-103 |
| 46734 | X6L CHEMBL3359158 ZINC000223061276 |
1 | C19 H15 N5 O2 S | InChI=1S/C19H15N5O2S/c20- 18-22-16-15(17(26)24-18)2 1-19(23-16)27-10-14(25)13 -8-6-12(7-9-13)11-4-2-1-3 -5-11/h1-9H,10H2,(H4,20,2 1,22,23,24,26); JPQMPGXXKRYOGX-UHFFFAOYSA-N |
NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)n c2C(=O)N1; c1ccc(cc1)c2ccc(cc2)C(=O)CSc3 [nH]c4c(n3)C(=O)NC(=N4)N; O=C(c2ccc(c1cc ccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4 |
2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one |
| 46735 | X6M CHEMBL5415680 |
2 | C52 H59 F4 N9 O7 S | InChI=1S/C52H59F4N9O7S/c1 -27-23-64(24-28(2)63(27)8 )41-16-14-33(18-40(41)61- 48(70)37-21-57-43(67)20-3 8(37)52(54,55)56)36-17-34 (13-15-39(36)53)47(69)58- 22-44(68)62-46(51(5,6)7)5 0(72)65-25-35(66)19-42(65 )49(71)60-29(3)31-9-11-32 (12-10-31)45-30(4)59-26-7 3-45/h9-18,20-21,26-29,35 ,42,46,66H,19,22-25H2,1-8 H3,(H,57,67)(H,58,69)(H,6 0,71)(H,61,70)(H,62,68)/t 27-,28+,29-,35+,42-,46+/m 0/s1; HBHSDSLZXDASLT-FLKKWHKHSA-N |
C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C NC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(= O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH]( C)c6ccc(cc6)c7scnc7C)C(C)(C)C; N1(C(C)CN (CC1C)c2ccc(cc2NC(C3=CNC(=O)C=C3C(F)(F)F )=O)c4c(ccc(c4)C(NCC(NC(C(=O)N7C(C(NC(C) c5ccc(cc5)c6scnc6C)=O)CC(O)C7)C(C)(C)C)= O)=O)F)C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC (=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C )NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(= O)C6=CNC(=O)C=C6C(F)(F)F)N7C[C@H](N([C@H ](C7)C)C)C)F)O; C[C@@H]1CN(C[C@H](C)N1C) c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4 cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H ](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7sc nc7C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)C(C)N C(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(= O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O) C=C6C(F)(F)F)N7CC(N(C(C7)C)C)C)F)O |
N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide; Protac MS67 |
| 46736 | X6N | 0 | C7 H15 O9 P | InChI=1S/C7H15O9P/c1-14-6 -4(9)5(16-17(11,12)13)3(2 -8)15-7(6)10/h3-10H,2H2,1 H3,(H2,11,12,13)/t3-,4+,5 -,6+,7?/m1/s1; NLMCYSYQBJOKBW-MSPRSRQBSA-N |
CO[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P]( O)(O)=O)[C@@H]1O; COC1C(C(C(OC1O)CO)OP(= O)(O)O)O; CO[CH]1[CH](O)O[CH](CO)[CH](O[ P](O)(O)=O)[CH]1O; CO[C@H]1[C@H]([C@@H]( [C@H](OC1O)CO)OP(=O)(O)O)O |
[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate |
| 46737 | X6O | 1 | C28 H42 F3 N5 O6 | InChI=1S/C28H42F3N5O6/c1- 26(2,3)20(34-25(42)28(29, 30)31)24(41)36-13-15-17(2 7(15,4)5)18(36)22(39)33-1 6(12-14-8-6-9-32-21(14)38 )19(37)23(40)35-10-7-11-3 5/h14-20,37H,6-13H2,1-5H3 ,(H,32,38)(H,33,39)(H,34, 42)/t14-,15-,16-,17-,18-, 19+,20+/m0/s1; IAIXUKUDGNIVRC-ZYRLFZHTSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@ @H]3CCCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC1( C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F) F)C(=O)NC(CC3CCCNC3=O)C(C(=O)N4CCC4)O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC CNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C; CC(C )(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH ]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O) C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O)NC(CC 3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C( NC(=O)C(F)(F)F)C(C)(C)C |
(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46738 | X6P CHEMBL4162292 |
4 | C12 H11 N O2 | InChI=1S/C12H11NO2/c1-13- 7-3-6-11(13)9-4-2-5-10(8- 9)12(14)15/h2-8H,1H3,(H,1 4,15); UIRGFNLTEWMULM-UHFFFAOYSA-N |
Cn1cccc1c2cccc(c2)C(=O)O; Cn1cccc1c2cccc (c2)C(O)=O |
3-(1-methylpyrrol-2-yl)benzoic acid |
| 46739 | X6Q CHEMBL5563015 |
2 | C24 H21 N O7 | InChI=1S/C24H21NO7/c1-25- 22(26)14-31-19-10-17(9-18 (11-19)23(27)28)16-7-8-20 (24(29)30)21(12-16)32-13- 15-5-3-2-4-6-15/h2-12H,13 -14H2,1H3,(H,25,26)(H,27, 28)(H,29,30); MQPAJUHCROZLSV-UHFFFAOYSA-N |
O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2cccc c2)c(cc1)C(=O)O; CNC(=O)COc1cc(cc(c1)C(= O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O; CNC(=O )COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3) c2)C(O)=O |
(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid |
| 46740 | X6R CHEMBL4804173 |
4 | C16 H11 F N4 | InChI=1S/C16H11FN4/c17-13 -2-1-11-8-20-15(7-12(11)1 6(13)18)21-6-4-10-3-5-19- 9-14(10)21/h1-9H,18H2; KAXAUWZJVWGFDO-UHFFFAOYSA-N |
Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34; Nc1c2 cc(ncc2ccc1F)n1ccc2ccncc21; c1cc(c(c2c1c nc(c2)n3ccc4c3cncc4)N)F |
6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-amine |
| 46741 | X6S | 2 | C35 H41 N3 O3 S | InChI=1S/C35H41N3O3S/c1-3 5(2,3)41-34(40)38-30(23-2 9-18-9-17-28-16-7-8-19-31 (28)29)25-42-32(22-26-12- 5-4-6-13-26)33(39)37-21-1 1-15-27-14-10-20-36-24-27 /h4-10,12-14,16-20,24,30, 32H,11,15,21-23,25H2,1-3H 3,(H,37,39)(H,38,40)/t30- ,32+/m0/s1; XDOKSTKEPWQDPB-XDFJSJKPSA-N |
CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3 ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O) N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2 )Cc3cccc4ccccc34; C(C(=O)NCCCc1cnccc1)(C c2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)( C)C)=O; CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1 cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc 4; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc 1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34 |
tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| 46742 | X6T | 1 | C30 H46 F3 N5 O6 | InChI=1S/C30H46F3N5O6/c1- 27(2,3)21(36-26(44)30(31, 32)33)25(43)38-12-16-18(2 9(16,6)7)19(38)23(41)35-1 7(11-15-9-8-10-34-22(15)4 0)20(39)24(42)37-13-28(4, 5)14-37/h15-21,39H,8-14H2 ,1-7H3,(H,34,40)(H,35,41) (H,36,44)/t15-,16-,17-,18 -,19-,20+,21+/m0/s1; KOJLJTKYOSKMNV-YTNBPZCUSA-N |
CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH] 2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH ](O)C(=O)N4CC(C)(C)C4)C2(C)C; CC1(CN(C1) C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C) CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C; C C1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC 2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN 3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC CNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C ; CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O )N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F )F)C(C)(C)C |
(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46743 | X6U | 1 | C21 H20 N2 O4 S | InChI=1S/C21H20N2O4S/c1-1 2(2)16-5-4-6-17-18(20(21( 24)25)23-19(16)17)13-7-8- 14(11-28(3,26)27)15(9-13) 10-22/h4-9,12,23H,11H2,1- 3H3,(H,24,25); HXAVAVWRQUMWIV-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS( =O)(=O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O )=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N |
3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46744 | X6V | 2 | C33 H40 N4 O3 S | InChI=1S/C33H40N4O3S/c1-3 3(2,3)40-32(39)37-27(20-2 6-22-36-29-16-8-7-15-28(2 6)29)23-41-30(19-24-11-5- 4-6-12-24)31(38)35-18-10- 14-25-13-9-17-34-21-25/h4 -9,11-13,15-17,21-22,27,3 0,36H,10,14,18-20,23H2,1- 3H3,(H,35,38)(H,37,39)/t2 7-,30+/m0/s1; UPIUQMILMIDZJI-BHBYDHKZSA-N |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)( C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H ](Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)O C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc 2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(C)OC(=O )NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O )NCCCc4cccnc4; C(SCC(Cc2c1c(cccc1)nc2)NC (OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4cccc c4 |
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| 46745 | X6W ZINC000012370327 |
1 | C12 H15 N3 | InChI=1S/C12H15N3/c1-13-9 -11-8-12(14-15(11)2)10-6- 4-3-5-7-10/h3-8,13H,9H2,1 -2H3; QFUHILGXHQHXHY-UHFFFAOYSA-N |
CNCc1cc(nn1C)c2ccccc2; n2c(c1ccccc1)cc(n 2C)CNC |
methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine |
| 46746 | X6X ZINC000003861074 |
9 | C6 H13 N O5 | InChI=1S/C6H13NO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1,7H2/t2-,3-,4+, 5-,6+/m1/s1; MSWZFWKMSRAUBD-DVKNGEFBSA-N |
N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; C(C 1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H]([ C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C(OC( C(C1O)N)O)CO; N[C@H]1[C@@H](O)O[C@H](CO) [C@H](O)[C@@H]1O |
2-amino-2-deoxy-alpha-D-galactopyranose; alpha-D-galactosamine; 2-amino-2-deoxy-alpha-D-galactose; 2-amino-2-deoxy-D-galactose; 2-amino-2-deoxy-galactose |
| 46747 | X6Y | 19 | C6 H12 O8 S | InChI=1S/C6H12O8S/c1-2-3( 7)4(8)5(6(9)13-2)14-15(10 ,11)12/h2-9H,1H3,(H,10,11 ,12)/t2-,3+,4+,5-,6+/m0/s 1; CRKVWMQHXZHLCV-SXUWKVJYSA-N |
CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O; C[C@@H] 1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O) [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@ H](O1)O)OS(=O)(=O)O)O)O; C1(C)C(O)C(C(C( O1)O)OS(=O)(O)=O)O; C[CH]1O[CH](O)[CH](O [S](O)(=O)=O)[CH](O)[CH]1O |
2-O-sulfo-alpha-L-fucopyranose; 6-deoxy-2-O-sulfo-alpha-L-galactopyranose |
| 46748 | X6Z | 0 | C7 H15 O9 P | InChI=1S/C7H15O9P/c1-14-6 -5(9)4(8)3(16-7(6)10)2-15 -17(11,12)13/h3-10H,2H2,1 H3,(H2,11,12,13)/t3-,4-,5 +,6+,7+/m1/s1; KJZYYYMWKHTJAM-VEIUFWFVSA-N |
CO[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O )[CH]1O; CO[C@H]1[C@H]([C@@H]([C@H](OC1O )COP(=O)(O)O)O)O; COC1C(C(C(OC1O)COP(=O) (O)O)O)O; CO[C@@H]1[C@@H](O)O[C@H](CO[P] (O)(O)=O)[C@@H](O)[C@@H]1O |
[(2~{R},3~{S},4~{S},5~{S})-5-methoxy-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
| 46749 | X70 | 1 | C28 H40 F5 N5 O6 | InChI=1S/C28H40F5N5O6/c1- 25(2,3)19(36-24(44)28(31, 32)33)23(43)38-10-14-16(2 6(14,4)5)17(38)21(41)35-1 5(9-13-7-6-8-34-20(13)40) 18(39)22(42)37-11-27(29,3 0)12-37/h13-19,39H,6-12H2 ,1-5H3,(H,34,40)(H,35,41) (H,36,44)/t13-,14-,15-,16 -,17-,18+,19+/m0/s1; GUMSXYQAJLBYRA-UYYZUGKPSA-N |
CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N 3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F )C(C)(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C (=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N [C@@H](C[C@@H]3CCCNC3=O)[C@H](C(=O)N4CC( C4)(F)F)O)C; CC(C)(C)[C@H](NC(=O)C(F)(F) F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H ](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F) (F)C4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C) (C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC3=O) C(C(=O)N4CC(C4)(F)F)O)C; CC(C)(C)[CH](NC (=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O )N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(F )(F)C4)C2(C)C |
(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46750 | X71 | 1 | C32 H41 N3 O3 S | InChI=1S/C32H41N3O3S/c1-3 2(2,3)38-31(37)35-29(21-2 6-14-8-5-9-15-26)24-39-23 -28(20-25-12-6-4-7-13-25) 30(36)34-19-11-17-27-16-1 0-18-33-22-27/h4-10,12-16 ,18,22,28-29H,11,17,19-21 ,23-24H2,1-3H3,(H,34,36)( H,35,37)/t28-,29-/m0/s1; BNWPKAULGXNAGV-VMPREFPWSA-N |
C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(O C(C)(C)C)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C @@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)N CCCc3cccnc3; CC(C)(C)OC(=O)N[CH](CSC[CH] (Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc 2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=O)N[C@H ](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)C c3ccccc3 |
tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 46751 | X72 ZINC000095920637 |
1 | C12 H10 Cl N5 O3 | InChI=1S/C12H10ClN5O3/c13 -9-2-10(17-5-7-3-15-6-16- 4-7)8(12(14)19)1-11(9)18( 20)21/h1-4,6,17H,5H2,(H2, 14,19); LHAHDJVJZXCZNC-UHFFFAOYSA-N |
[O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O) N)c2; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc nc2)C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cncnc 2)[N+]([O-])=O |
4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide |
| 46752 | X73 ZINC000095920674 |
1 | C13 H11 Cl N4 O3 | InChI=1S/C13H11ClN4O3/c14 -12-4-1-8(7-17-12)6-16-11 -3-2-9(18(20)21)5-10(11)1 3(15)19/h1-5,7,16H,6H2,(H 2,15,19); RLTGDIGMSOHYGA-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc 2)Cl; NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+] ([O-])=O; Clc1ncc(cc1)CNc2ccc([N+]([O-]) =O)cc2C(=O)N |
2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide |
| 46753 | X74 | 2 | C35 H41 N3 O3 S | InChI=1S/C35H41N3O3S/c1-3 5(2,3)41-34(40)38-30(23-2 9-18-9-17-28-16-7-8-19-31 (28)29)25-42-32(22-26-12- 5-4-6-13-26)33(39)37-21-1 1-15-27-14-10-20-36-24-27 /h4-10,12-14,16-20,24,30, 32H,11,15,21-23,25H2,1-3H 3,(H,37,39)(H,38,40)/t30- ,32-/m1/s1; XDOKSTKEPWQDPB-XLJNKUFUSA-N |
CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3 ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O) N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc nc2)Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[CH] (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c ccc4ccccc34; CC(C)(C)OC(=O)N[C@H](Cc1ccc c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4c ccnc4; CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc 2ccccc2)Cc3cccc4c3cccc4)=O)(C)C |
tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| 46754 | X75 ZINC000095920788 |
1 | C13 H10 Cl2 N4 O3 | InChI=1S/C13H10Cl2N4O3/c1 4-9-4-10(8(13(16)20)3-11( 9)19(21)22)17-5-7-1-2-12( 15)18-6-7/h1-4,6,17H,5H2, (H2,16,20); JGCFEPVKTSZCHG-UHFFFAOYSA-N |
Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2 C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc 2)[N+]([O-])=O; c1cc(ncc1CNc2cc(c(cc2C(= O)N)[N+](=O)[O-])Cl)Cl |
4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide |
| 46755 | X76 | 1 | C13 H13 N3 O | InChI=1S/C13H13N3O/c14-13 (17)11-5-1-2-6-12(11)16-9 -10-4-3-7-15-8-10/h1-8,16 H,9H2,(H2,14,17); DWAAUQSYDGHPKE-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)N)NCc2cccnc2; NC(=O)c1cc ccc1NCc2cccnc2; O=C(N)c2c(NCc1cccnc1)ccc c2 |
2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46756 | X77 | 27 | C27 H33 N5 O2 | InChI=1S/C27H33N5O2/c1-27 (2,3)20-11-13-22(14-12-20 )32(26(34)23-17-29-18-30- 23)24(19-8-7-15-28-16-19) 25(33)31-21-9-5-4-6-10-21 /h7-8,11-18,21,24H,4-6,9- 10H2,1-3H3,(H,29,30)(H,31 ,33)/t24-/m1/s1; MUNFBYOTGGMQOS-XMMPIXPASA-N |
CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2) c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc( cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc nc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4; C(=O )(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C) (C)C)cc3)c4cncn4; CC(C)(C)c1ccc(cc1)N([C @@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH ]cn4 |
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
| 46757 | X78 | 1 | C21 H19 N3 O3 S | InChI=1S/C21H19N3O3S/c1-1 0(2)12-6-4-7-13-16(18(20( 26)27)24-17(12)13)14-8-5- 9-15-19(14)28-21(23-15)22 -11(3)25/h4-10,24H,1-3H3, (H,26,27)(H,22,23,25); HEFVFNSNKMPULT-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC( =O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O) c2c3cccc4nc(NC(C)=O)sc34 |
3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46758 | X79 ZINC000019474877 |
2 | C5 H6 O2 S | InChI=1S/C5H6O2S/c1-2-3-8 -4-5(6)7/h1H,3-4H2,(H,6,7 ); WXNYAIXZMBIHNB-UHFFFAOYSA-N |
OC(=O)CSCC#C; C#CCSCC(=O)O; O=C(O)CSCC#C | (Prop-2-ynylthio)acetic acid |
| 46759 | X7A ZINC000206367211 |
10 | C13 H28 B N2 O5 | InChI=1S/C13H28BN2O5/c15- 13(12(17)18,6-2-3-8-14(19 ,20)21)7-11-16-9-4-1-5-10 -16/h19-21H,1-11,15H2,(H, 17,18)/q-1/t13-/m1/s1; SCRPJEVETAWLOZ-CYBMUJFWSA-N |
[B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O; [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O) (O)O; N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1) C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1 )C(O)=O; O=C(O)C(N)(CCN1CCCCC1)CCCC[B-]( O)(O)O |
[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) |
| 46760 | X7B CHEMBL5266997 |
4 | C28 H36 B N2 O11 S | InChI=1S/C28H36BN2O11S/c1 -17(2)14-31(43(37,38)19-8 -9-22-21(13-19)26(33)42-2 9(22,35)36)15-24(32)23(12 -18-6-4-3-5-7-18)30-28(34 )41-25-16-40-27-20(25)10- 11-39-27/h3-9,13,17,20,23 -25,27,32,35-36H,10-12,14 -16H2,1-2H3,(H,30,34)/q-1 /t20-,23-,24+,25-,27+/m0/ s1; YAKWEBDNMFOPCT-AYENOPNPSA-N |
[B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(C[C@H] ([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[ C@H]4CCO5)O)CC(C)C)(O)O; CC(C)CN(C[CH](O )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O )O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC (=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(= O)c4ccc5c(c4)C(=O)O[B-]5(O)O; [B-]1(c2cc c(cc2C(=O)O1)S(=O)(=O)N(CC(C)C)CC(C(Cc3c cccc3)NC(=O)OC4COC5C4CCO5)O)(O)O |
[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
| 46761 | X7C | 2 | C12 H5 Cl F2 N2 S | InChI=1S/C12H5ClF2N2S/c13 -6-4-9-12(16-5-18-9)17-11 (6)10-7(14)2-1-3-8(10)15/ h1-5H; GXXFOBBMWYBHKQ-UHFFFAOYSA-N |
c1cc(c(c(c1)F)c2c(cc3c(n2)ncs3)Cl)F; Fc1 cccc(F)c1c2nc3ncsc3cc2Cl |
5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine |
| 46762 | X7D | 2 | C35 H41 N3 O3 S | InChI=1S/C35H41N3O3S/c1-3 5(2,3)41-34(40)38-30(23-2 9-18-9-17-28-16-7-8-19-31 (28)29)25-42-32(22-26-12- 5-4-6-13-26)33(39)37-21-1 1-15-27-14-10-20-36-24-27 /h4-10,12-14,16-20,24,30, 32H,11,15,21-23,25H2,1-3H 3,(H,37,39)(H,38,40)/t30- ,32-/m0/s1; XDOKSTKEPWQDPB-CDZUIXILSA-N |
CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3 ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O) N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2 )Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[C@@H]( Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O) NCCCc4cccnc4; CC(C)(C)OC(=O)N[C@H](CS[C@ @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4 ccccc34; CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC (C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C |
tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| 46763 | X7E ZINC000103560887 |
2 | C19 H18 F2 N2 O2 S | InChI=1S/C19H18F2N2O2S/c1 -10-16(18(25)12-6-7-14(20 )15(21)9-12)17(22-19(26)2 3(10)2)11-4-3-5-13(24)8-1 1/h3-9,17-18,24-25H,1-2H3 ,(H,22,26)/t17-,18+/m1/s1; WGZRWWKQRQTPSR-MSOLQXFVSA-N |
CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S )c3cccc(O)c3)C; CN1C(=C([C@@H](O)c2ccc(F )c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C; S=C2N C(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F )c3; CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3c cc(c(c3)F)F)O; CC1=C([C@H](NC(=S)N1C)c2c ccc(c2)O)[C@H](c3ccc(c(c3)F)F)O |
(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE; (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) |
| 46764 | X7F CHEMBL274056 ZINC000000901191 |
1 | C10 H6 O4 | InChI=1S/C10H6O4/c11-5-1- 2-6(12)10-8(14)4-3-7(13)9 (5)10/h1-4,11-12H; RQNVIKXOOKXAJQ-UHFFFAOYSA-N |
c1cc(c2c(c1O)C(=O)C=CC2=O)O; Oc1ccc(O)c2 C(=O)C=CC(=O)c12 |
5,8-bis(oxidanyl)naphthalene-1,4-dione |
| 46765 | X7G CHEMBL3622959 ZINC000169709013 |
1 | C20 H22 N8 O | InChI=1S/C20H22N8O/c1-13- 15(9-27-11-17(29)12-27)10 -28(25-13)19-5-6-21-20(24 -19)23-16-3-4-18-14(7-16) 8-22-26(18)2/h3-8,10,17,2 9H,9,11-12H2,1-2H3,(H,21, 23,24); FFTGDASJRVPWKO-UHFFFAOYSA-N |
Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)C N5CC(C5)O; n1c(nc(cc1)n2nc(c(c2)CN3CC(O) C3)C)Nc5cc4cnn(c4cc5)C; Cn1ncc2cc(Nc3ncc c(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12 |
1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol |
| 46766 | X7H CHEMBL5287201 |
2 | C29 H38 Cl N3 O8 S | InChI=1S/C29H38ClN3O8S/c1 -19(2)16-33(42(37,38)22-1 0-8-21(9-11-22)31-27(35)1 5-30)17-25(34)24(14-20-6- 4-3-5-7-20)32-29(36)41-26 -18-40-28-23(26)12-13-39- 28/h3-11,19,23-26,28,34H, 12-18H2,1-2H3,(H,31,35)(H ,32,36)/t23-,24-,25+,26-, 28+/m0/s1; WHBOWVZTONSXMQ-NLMMERCGSA-N |
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC( O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC(C) CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4) NC(=O)CCl; CC(C)CN(C[C@@H](O)[C@H](Cc1cc ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S ](=O)(=O)c4ccc(NC(=O)CCl)cc4; CC(C)CN(C[ CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3 OCC[CH]23)[S](=O)(=O)c4ccc(NC(=O)CCl)cc4 ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2 CCO3)O)S(=O)(=O)c4ccc(cc4)NC(=O)CCl |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| 46767 | X7I | 1 | C23 H23 N7 O5 | InChI=1S/C23H23N7O5/c31-1 8-16(10-34-23(33)25-6-5-1 3-9-26-15-4-2-1-3-14(13)1 5)35-22(19(18)32)30-12-27 -17-20-24-7-8-29(20)11-28 -21(17)30/h1-4,7-9,11-12, 16,18-19,22,26,31-32H,5-6 ,10H2,(H,25,33)/t16-,18-, 19-,22-/m1/s1; PDQVMZAZVYVBOK-WGQQHEPDSA-N |
c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3 )n4cnc5c4ncn6c5ncc6)O)O; c1ccc2c(c1)c(c[ nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H] (O3)n4cnc5c4ncn6c5ncc6)O)O; O[CH]1[CH](O )[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n 4cnc5c6nccn6cnc45; O[C@H]1[C@@H](O)[C@@H ](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4c nc5c6nccn6cnc45 |
[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate |
| 46768 | X7J | 2 | C31 H39 N3 O3 S | InChI=1S/C31H39N3O3S/c1-3 1(2,3)37-30(36)34-27(20-2 4-12-6-4-7-13-24)23-38-28 (21-25-14-8-5-9-15-25)29( 35)33-19-11-17-26-16-10-1 8-32-22-26/h4-10,12-16,18 ,22,27-28H,11,17,19-21,23 H2,1-3H3,(H,33,35)(H,34,3 6)/t27-,28-/m1/s1; BOLACONGUVQQHM-VSGBNLITSA-N |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O) N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc nc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc 1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3; C(C(C c1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cncc c2)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C@H](Cc 1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccc nc3 |
tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 46769 | X7K ZINC000019268305 |
2 | C4 H5 N O2 S | InChI=1S/C4H5NO2S/c5-1-2- 8-3-4(6)7/h2-3H2,(H,6,7); JRRFRAHROZUYJH-UHFFFAOYSA-N |
O=C(O)CSCC#N; OC(=O)CSCC#N; C(C#N)SCC(=O )O |
2-(Cyanomethylthio)acetic acid |
| 46770 | X7L | 1 | C27 H35 F N4 O3 S2 | InChI=1S/C27H35FN4O3S2/c1 -32(2)24-10-6-5-9-22(24)2 9-19-11-14-26(21(28)15-19 )37(33,34)31-27-30-23-13- 12-20(16-25(23)36-27)35-1 7-18-7-3-4-8-18/h11-16,18 ,22,24,29H,3-10,17H2,1-2H 3,(H,30,31)/t22-,24-/m0/s 1; DYROPBGPVFEZHO-UPVQGACJSA-N |
CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O )(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5; CN(C)[CH ]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3s c4cc(OCC5CCCC5)ccc4n3; CN(C)C1CCCCC1Nc1c cc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1C CCC1; CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c 2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3; CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3n c4ccc(cc4s3)OCC5CCCC5 |
N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide |
| 46771 | X7M | 1 | C31 H39 N3 O3 S | InChI=1S/C31H39N3O3S/c1-3 1(2,3)37-30(36)34-27(20-2 4-12-6-4-7-13-24)23-38-28 (21-25-14-8-5-9-15-25)29( 35)33-19-11-17-26-16-10-1 8-32-22-26/h4-10,12-16,18 ,22,27-28H,11,17,19-21,23 H2,1-3H3,(H,33,35)(H,34,3 6)/t27-,28-/m0/s1; BOLACONGUVQQHM-NSOVKSMOSA-N |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3ccccc3; C(C(C(=O)NCCCc 1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3 ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(C c2ccccc2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(= O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2c ccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](C c1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3c ccnc3 |
tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 46772 | X7N CHEMBL2133556 ZINC000020224140 |
4 | C26 H28 F3 N3 O2 | InChI=1S/C26H28F3N3O2/c1- 19-23(25(33)30-22-10-5-9- 21(17-22)26(27,28)29)18-2 4(20-7-3-2-4-8-20)32(19)1 2-6-11-31-13-15-34-16-14- 31/h2-5,7-10,17-18H,6,11- 16H2,1H3,(H,30,33); NCZYSQOTAYFTNM-UHFFFAOYSA-N |
Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C( F)(F)F)c4ccccc4; FC(F)(F)c1cc(ccc1)NC(=O )c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C; Cc1c(c c(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4 )C(F)(F)F |
2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide |
| 46773 | X7O DB03184 ZINC000033821558 |
0 | C6 H12 N2 O2 | InChI=1S/C6H12N2O2/c1-3-2 -4(7)8-5(3)6(9)10/h3-5,8H ,2,7H2,1H3,(H,9,10)/t3-,4 -,5-/m1/s1; ZELPFFKOULVLMW-UOWFLXDJSA-N |
C[CH]1C[CH](N)N[CH]1C(O)=O; C[C@@H]1C[C@ @H](N[C@H]1C(=O)O)N; CC1CC(NC1C(=O)O)N; C[C@@H]1C[C@H](N)N[C@H]1C(O)=O; O=C(O)C1 NC(N)CC1C |
5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID |
| 46774 | X7P | 1 | C31 H39 N3 O3 S | InChI=1S/C31H39N3O3S/c1-3 1(2,3)37-30(36)34-27(20-2 4-12-6-4-7-13-24)23-38-28 (21-25-14-8-5-9-15-25)29( 35)33-19-11-17-26-16-10-1 8-32-22-26/h4-10,12-16,18 ,22,27-28H,11,17,19-21,23 H2,1-3H3,(H,33,35)(H,34,3 6)/t27-,28+/m1/s1; BOLACONGUVQQHM-IZLXSDGUSA-N |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(= O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O) NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc cnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1 ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; CC(C )(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2c cccc2)C(=O)NCCCc3cccnc3; C(SC(C(NCCCc1cn ccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C )C)=O |
tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| 46775 | X7Q ZINC000001743757 |
2 | C5 H8 O2 S | InChI=1S/C5H8O2S/c1-2-3-8 -4-5(6)7/h2H,1,3-4H2,(H,6 ,7); BLSMRHBHPHGMSV-UHFFFAOYSA-N |
C=CCSCC(=O)O; OC(=O)CSCC=C; O=C(O)CSCC=C | (Allylthio)acetic acid |
| 46776 | X7R CHEMBL5094715 |
1 | C25 H29 Cl2 F N2 O4 S | InChI=1S/C25H29Cl2FN2O4S/ c1-15(18-9-19(26)11-20(27 )10-18)30-7-5-16(6-8-30)1 4-34-24-13-23(28)22(12-21 (24)17-3-4-17)25(31)29-35 (2,32)33/h9-13,15-17H,3-8 ,14H2,1-2H3,(H,29,31)/t15 -/m0/s1; SXOAHIZWCZOILH-HNNXBMFYSA-N |
CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2 C2CC2)C(=O)NS(C)(=O)=O)CC1; C[C@@H](c1cc (cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4 )C(=O)NS(=O)(=O)C)F; CC(c1cc(cc(c1)Cl)Cl )N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O) (=O)C)F; C[CH](N1CCC(CC1)COc2cc(F)c(cc2C 3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4 ; C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C (=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4 |
5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide |
| 46777 | X7T CHEMBL4778540 DB18958 |
1 | C24 H29 F2 N5 O3 | InChI=1S/C24H29F2N5O3/c1- 15(32)31-10-6-20-21(13-31 )28-23(27-17-7-11-33-14-1 7)24(29-20)30-8-4-18(5-9- 30)34-22-3-2-16(25)12-19( 22)26/h2-3,12,17-18H,4-11 ,13-14H2,1H3,(H,27,28)/t1 7-/m1/s1; HSWVJQBEXRKOBZ-QGZVFWFLSA-N |
CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(c c4F)F)N[C@@H]5CCOC5)C1; Fc1ccc(OC2CCN(CC 2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1; CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F) c(N[C@@H]5CCOC5)nc2C1; CC(=O)N1CCc2c(nc( c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)NC5CCOC5)C1 ; CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F )c(N[CH]5CCOC5)nc2C1 |
1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one |
| 46778 | X7V CHEMBL5206501 |
1 | C32 H27 N3 O3 | InChI=1S/C32H27N3O3/c1-23 (24-10-4-2-5-11-24)34-31( 36)30(27-14-8-20-33-22-27 )35(32(37)29-15-9-21-38-2 9)28-18-16-26(17-19-28)25 -12-6-3-7-13-25/h2-23,30H ,1H3,(H,34,36)/t23-,30+/m 0/s1; RYGJIKURQDMMQZ-YUDQIZAISA-N |
C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N (c3ccc(cc3)c4ccccc4)C(=O)c5ccco5; CC(c1c cccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccc cc4)C(=O)c5ccco5; c5(C(N(C(=O)c1ccco1)c3 ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cncc c5; C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2 ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5; C[CH ](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3 ccccc3)c4cccnc4)c5ccccc5 |
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide |
| 46779 | X7W CHEMBL5989730 |
1 | C25 H26 Cl F4 N5 O2 S | InChI=1S/C25H26ClF4N5O2S/ c1-35(2)22-11-16(15-4-3-5 -17(10-15)25(28,29)30)6-7 -20(22)33-21-13-19(27)23( 12-18(21)26)38(36,37)34-2 4-8-9-31-14-32-24/h3-5,8- 10,12-14,16,20,22,33H,6-7 ,11H2,1-2H3,(H,31,32,34)/ t16-,20-,22-/m0/s1; SIZNYQOMIBVCNQ-BUKVSMQUSA-N |
O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N( C)C)c2cccc(c2)C(F)(F)F)cc1F; CN(C)C1CC(C CC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4 cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC[C @@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F) c4cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC [C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn cn3)c4cccc(c4)C(F)(F)F; CN(C)[CH]1C[CH]( CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn cn3)c4cccc(c4)C(F)(F)F |
5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide |
| 46780 | X7X CHEMBL5820330 |
1 | C28 H32 N6 O4 | InChI=1S/C28H32N6O4/c35-2 7(19-3-4-23-25(9-19)31-32 -30-23)33-12-21-14-34(15- 22(21)13-33)28(36)20-10-2 4(18-1-2-18)29-26(11-20)3 8-16-17-5-7-37-8-6-17/h3- 4,9-11,17-18,21-22H,1-2,5 -8,12-16H2,(H,30,31,32); YMCWUEVNKWTDOD-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(n c(c5)OCC6CCOCC6)C7CC7)nn[nH]2; O=C(N1C[C H]2CN(C[CH]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c 3)C5CC5)c6ccc7[nH]nnc7c6; O=C(N1C[C@H]2C N(C[C@@H]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3) C5CC5)c6ccc7[nH]nnc7c6; O=C(c1ccc2[NH]nn c2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2) nc(c1)C1CC1; c1cc2c(cc1C(=O)N3C[C@H]4CN( C[C@@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7 CC7)nn[nH]2 |
[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone |
| 46781 | X7Y CHEMBL1673039 ZINC000066066276 |
2 | C25 H29 N7 O2 | InChI=1S/C25H29N7O2/c1-29 -11-13-32(14-12-29)17-9-1 0-19(22(15-17)34-4)27-25- 26-16-21-23(28-25)30(2)20 -8-6-5-7-18(20)24(33)31(2 1)3/h5-10,15-16H,11-14H2, 1-4H3,(H,26,27,28); DDTPGANIPBKTNU-UHFFFAOYSA-N |
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c 3n2)N5CCN(C)CC5; n3c(Nc2c(cc(N1CCN(C)CC1 )cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5; CN 1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5c cccc5C(=O)N4C)C |
2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46782 | X80 | 1 | C27 H34 Cl F2 N3 O4 S | InChI=1S/C27H34ClF2N3O4S/ c1-33(2)24-10-6-5-9-23(24 )31-18-11-12-26(22(30)13- 18)38(35,36)32-27(34)19-1 4-20(28)25(15-21(19)29)37 -16-17-7-3-4-8-17/h11-15, 17,23-24,31H,3-10,16H2,1- 2H3,(H,32,34)/t23-,24-/m0 /s1; ONUSAXHNRAIZSE-ZEQRLZLVSA-N |
CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(= O)c1cc(Cl)c(OCC2CCCC2)cc1F; CN(C)[C@H]1C CCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c 3cc(c(cc3F)OCC4CCCC4)Cl; CN(C)C1CCCCC1Nc 2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)O CC4CCCC4)Cl; CN(C)[C@H]1CCCC[C@@H]1Nc2cc c(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4 CCCC4)cc3F; CN(C)[CH]1CCCC[CH]1Nc2ccc(c( F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC 4)cc3F |
5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide |
| 46783 | X81 | 0 | C39 H74 O8 P | InChI=1S/C39H75O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-38(40)45- 35-37(36-46-48(42,43)44)4 7-39(41)34-32-30-28-26-24 -22-20-18-16-14-12-10-8-6 -4-2/h18,20,37H,3-17,19,2 1-36H2,1-2H3,(H2,42,43,44 )/p-1/t37-/m1/s1; HHMKVXGZZUOMHM-DIPNUNPCSA-M |
O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCC CC)COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCC CCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(= O)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCCCCCCCCC CC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCC= CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H] (CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCC=CCCCC CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P] (O)([O-])=O)OC(=O)CCCCCCCC=CCCCCCCCC |
1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE |
| 46784 | X82 CHEMBL5813169 |
1 | C25 H28 F3 N5 O3 | InChI=1S/C25H28F3N5O3/c26 -25(27,28)36-20-5-1-16(2- 6-20)3-8-23(34)32-11-9-18 -14-33(15-19(18)10-12-32) 24(35)17-4-7-21-22(13-17) 30-31-29-21/h1-3,5-6,8,17 -19H,4,7,9-15H2,(H,29,30, 31); VTBKQXLQPRMVAZ-UHFFFAOYSA-N |
c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)C4 CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1c cc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)[C H]4CCc5[nH]nnc5C4)cc1; FC(F)(F)Oc1ccc(/C =C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)[C@ @H]4CCc5[nH]nnc5C4)cc1; c1cc(ccc1/C=C/C( =O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)[C@@H] 4CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1 ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)C 1CCc2[NH]nnc2C1 |
(2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| 46785 | X83 | 1 | C24 H41 F N4 O6 | InChI=1S/C24H41FN4O6/c1-1 3(25)10-11-16(18(30)21(32 )26-5)27-20(31)17-15-9-7- 8-14(15)12-29(17)22(33)19 (24(2,3)4)28-23(34)35-6/h 13-19,30H,7-12H2,1-6H3,(H ,26,32)(H,27,31)(H,28,34) /t13-,14+,15+,16+,17+,18- ,19-/m1/s1; RMJXELKXXMTVDO-JXBLTTDBSA-N |
C[C@H](CC[C@@H]([C@H](C(=O)NC)O)NC(=O)[C @@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C )C)NC(=O)OC)F; CNC(=O)[CH](O)[CH](CC[CH] (C)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH ](NC(=O)OC)C(C)(C)C; CC(CCC(C(C(=O)NC)O) NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O) OC)F; CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCC C2CN1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[C @H](O)[C@H](CC[C@@H](C)F)NC(=O)[C@@H]1[C @H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C )(C)C |
methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| 46786 | X84 ZINC000095920786 |
1 | C16 H19 N5 O4 | InChI=1S/C16H19N5O4/c17-1 6(23)12-7-15(21(24)25)14( 19-5-2-6-22)8-13(12)20-10 -11-3-1-4-18-9-11/h1,3-4, 7-9,19-20,22H,2,5-6,10H2, (H2,17,23); IFKSVNMHRIABRM-UHFFFAOYSA-N |
NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O -])=O; [O-][N+](=O)c2c(NCCCO)cc(NCc1cccn c1)c(C(=O)N)c2; c1cc(cnc1)CNc2cc(c(cc2C( =O)N)[N+](=O)[O-])NCCCO |
4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46787 | X85 ZINC000095920785 |
1 | C20 H26 N6 O4 | InChI=1S/C20H26N6O4/c21-2 0(27)16-11-19(26(28)29)18 (23-5-2-6-25-7-9-30-10-8- 25)12-17(16)24-14-15-3-1- 4-22-13-15/h1,3-4,11-13,2 3-24H,2,5-10,14H2,(H2,21, 27); CJWWRAGBHVIPTP-UHFFFAOYSA-N |
c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O- ])NCCCN3CCOCC3; NC(=O)c1cc(c(NCCCN2CCOCC 2)cc1NCc3cccnc3)[N+]([O-])=O; [O-][N+](= O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOC C3 |
4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46788 | X86 ZINC000095921343 |
1 | C17 H21 N5 O4 | InChI=1S/C17H21N5O4/c1-26 -7-3-6-20-15-9-14(21-11-1 2-4-2-5-19-10-12)13(17(18 )23)8-16(15)22(24)25/h2,4 -5,8-10,20-21H,3,6-7,11H2 ,1H3,(H2,18,23); IRKLIGPGIXNXTP-UHFFFAOYSA-N |
COCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2 cccnc2; [O-][N+](=O)c2c(NCCCOC)cc(NCc1cc cnc1)c(C(=O)N)c2; COCCCNc1cc(NCc2cccnc2) c(cc1[N+]([O-])=O)C(N)=O |
4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46789 | X87 ZINC000095920784 |
1 | C16 H20 N6 O3 | InChI=1S/C16H20N6O3/c17-4 -2-6-20-14-8-13(21-10-11- 3-1-5-19-9-11)12(16(18)23 )7-15(14)22(24)25/h1,3,5, 7-9,20-21H,2,4,6,10,17H2, (H2,18,23); RAPSXQPDFJOVLN-UHFFFAOYSA-N |
NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C (N)=O; c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+] (=O)[O-])NCCCN; [O-][N+](=O)c2c(NCCCN)cc (NCc1cccnc1)c(C(=O)N)c2 |
4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46790 | X88 CHEMBL2137768 |
1 | C12 H11 N5 O3 | InChI=1S/C12H11N5O3/c13-1 2(18)10-5-9(17(19)20)1-2- 11(10)16-7-8-6-14-3-4-15- 8/h1-6,16H,7H2,(H2,13,18); PNGOOMNEARANOE-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2 ; [O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N) c2; NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-]) =O |
5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide |
| 46791 | X89 CHEMBL368348 ZINC000000896740 |
1 | C18 H14 Cl4 N2 O | InChI=1S/C18H14Cl4N2O/c19 -13-2-1-12(16(21)7-13)10- 25-18(9-24-6-5-23-11-24)1 5-4-3-14(20)8-17(15)22/h1 -8,11,18H,9-10H2/t18-/m0/ s1; BYBLEWFAAKGYCD-SFHVURJKSA-N |
Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl )c(Cl)c1; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc( Cl)cc3Cl)c(Cl)c1; c1cc(c(cc1Cl)Cl)COC(Cn 2ccnc2)c3ccc(cc3Cl)Cl; c1cc(c(cc1Cl)Cl)C O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl; Clc1ccc (c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3 |
1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole |
| 46792 | X8A ZINC000206367263 |
5 | C14 H30 B N2 O5 | InChI=1S/C14H30BN2O5/c1-1 6-14(13(18)19,7-3-4-9-15( 20,21)22)8-12-17-10-5-2-6 -11-17/h16,20-22H,2-12H2, 1H3,(H,18,19)/q-1/t14-/m1 /s1; XUSDRKPOXSYXRQ-CQSZACIVSA-N |
CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)= O; O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O) O; CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O )=O; [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N C)(O)(O)O; [B-](CCCCC(CCN1CCCCC1)(C(=O)O )NC)(O)(O)O |
[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) |
| 46793 | X8B | 2 | C14 H15 N2 O7 P | InChI=1S/C14H15N2O7P/c1-7 -13(17)11(10(5-16-7)6-23- 24(20,21)22)3-8-2-9(14(18 )19)4-12(8)15/h3-5,15,17H ,2,6H2,1H3,(H,18,19)(H2,2 0,21,22)/b8-3+,15-12+; NSAJRPMHFRLIPA-LEGHTLSWSA-N |
[H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(= O)(O)O)C(=O)O; Cc1ncc(CO[P](O)(O)=O)c(C= C2CC(=CC2=N)C(O)=O)c1O; Oc1c(\C=C2/CC(=C C2=N)C(=O)O)c(cnc1C)COP(=O)(O)O; Cc1c(c( c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O ; Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2= N)C(O)=O)c1O |
(3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid; 3-Amino-4-fluorocyclopentenecarboxylic Acid |
| 46794 | X8C | 6 | C23 H19 Cl4 N5 O3 | InChI=1S/C23H19Cl4N5O3/c2 4-13-3-1-4-14(25)18(13)21 (33)30-17-11-32(23(35)19- 15(26)5-2-6-16(19)27)31-2 0(17)22(34)29-12-7-9-28-1 0-8-12/h1-6,11-12,28H,7-1 0H2,(H,29,34)(H,30,33); NFMDNCVFXJZSGE-UHFFFAOYSA-N |
Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3CCNC C3)C(=O)c4c(Cl)cccc4Cl; c1cc(c(c(c1)Cl)C (=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(ccc c4Cl)Cl)Cl |
1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-N-piperidin-4-yl-pyrazole-3-carboxamide; 4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide |
| 46795 | X8D CHEMBL487274 ZINC000045498142 |
1 | C11 H9 N3 O | InChI=1S/C11H9N3O/c1-7-6- 10-12-13-11(15)14(10)9-5- 3-2-4-8(7)9/h2-6H,1H3,(H, 13,15); VPUMZLVLKCMKFQ-UHFFFAOYSA-N |
CC1=CC2=NNC(=O)N2c3c1cccc3; CC1=CC2=NNC( =O)N2c3ccccc13; O=C1N2c3c(C(=CC2=NN1)C)c ccc3 |
5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE |
| 46796 | X8E CHEMBL1223458 ZINC000038527076 |
1 | C16 H12 N4 O | InChI=1S/C16H12N4O/c1-10- 8-15-18-19-16(21)20(15)14 -9-12(2-3-13(10)14)11-4-6 -17-7-5-11/h2-9H,1H3,(H,1 9,21); PKZCGWBROCHAKF-UHFFFAOYSA-N |
CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4; O= C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4; CC 1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4 |
5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE |
| 46797 | X8F | 1 | C24 H41 F N4 O6 | InChI=1S/C24H41FN4O6/c1-1 3(25)10-11-16(18(30)21(32 )26-5)27-20(31)17-15-9-7- 8-14(15)12-29(17)22(33)19 (24(2,3)4)28-23(34)35-6/h 13-19,30H,7-12H2,1-6H3,(H ,26,32)(H,27,31)(H,28,34) /t13-,14-,15-,16-,17-,18+ ,19+/m0/s1; RMJXELKXXMTVDO-UYYZUGKPSA-N |
CNC(=O)[CH](O)[CH](CC[CH](C)F)NC(=O)[CH] 1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C) (C)C; CNC(=O)[C@H](O)[C@H](CC[C@H](C)F)N C(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H ](NC(=O)OC)C(C)(C)C; C[C@@H](CC[C@@H]([C @H](C(=O)NC)O)NC(=O)[C@@H]1[C@H]2CCC[C@H ]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC)F; CC( CCC(C(C(=O)NC)O)NC(=O)C1C2CCCC2CN1C(=O)C (C(C)(C)C)NC(=O)OC)F; CNC(=O)C(O)C(CCC(C )F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C )(C)C |
methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| 46798 | X8G CHEMBL3622961 ZINC000169709014 |
2 | C20 H21 Cl N8 O | InChI=1S/C20H21ClN8O/c1-1 2-13(8-28-10-15(30)11-28) 9-29(25-12)18-5-6-22-20(2 4-18)23-14-3-4-17-16(7-14 )19(21)26-27(17)2/h3-7,9, 15,30H,8,10-11H2,1-2H3,(H ,22,23,24); UCXIKENKSBLXSM-UHFFFAOYSA-N |
Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C) Cl)CN5CC(C5)O; Cn1nc(Cl)c2cc(Nc3nccc(n3) n4cc(CN5CC(O)C5)c(C)n4)ccc12; Clc5nn(c1c 5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4) C)C |
1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol |
| 46799 | X8H | 1 | C14 H19 N2 O7 P | InChI=1S/C14H19N2O7P/c1-7 -13(17)11(10(5-16-7)6-23- 24(20,21)22)3-8-2-9(14(18 )19)4-12(8)15/h5,8-9,15,1 7H,2-4,6H2,1H3,(H,18,19)( H2,20,21,22)/b15-12-/t8-, 9+/m0/s1; CTOWFYUCLIAQOJ-XPIHRMQRSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C[C@ @H]2C[C@H](CC2=N)C(O)=O)c1O; Cc1c(c(c(cn 1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O) O)O; Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP (=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC (CC2=N)C(=O)O)O |
(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid |
| 46800 | X8I ZINC000058651001 |
1 | C17 H13 N3 O2 | InChI=1S/C17H13N3O2/c1-10 -7-16-18-19-17(22)20(16)1 5-6-5-12(9-14(10)15)11-3- 2-4-13(21)8-11/h2-9,21H,1 H3,(H,19,22); UWWPFTOELGGCIL-UHFFFAOYSA-N |
CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O; O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)c c4; CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O )c4 |
7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |