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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 36801 | P70 | 2 | C17 H19 N2 O7 P | InChI=1S/C17H19N2O7P/c1-1 1-16(20)14(13(8-18-11)10- 26-27(23,24)25)9-19-15(17 (21)22)7-12-5-3-2-4-6-12/ h2-6,8-9,15,20H,7,10H2,1H 3,(H,21,22)(H2,23,24,25)/ b19-9+/t15-/m0/s1; HMZRFMUDSWAGSO-OMPOGXFXSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2 )C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C= NC(Cc2ccccc2)C(=O)O)O; Cc1ncc(CO[P](O)(O )=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O; Cc 1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2cc ccc2)C(=O)O)O; C(=O)(O)C(\N=C\c1c(c(C)nc c1COP(O)(O)=O)O)Cc2ccccc2 |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine |
| 36802 | P71 | 2 | C17 H19 N2 O7 P | InChI=1S/C17H19N2O7P/c1-1 1-16(20)14(13(8-18-11)10- 26-27(23,24)25)9-19-15(17 (21)22)7-12-5-3-2-4-6-12/ h2-6,8-9,18,20H,7,10H2,1H 3,(H,21,22)(H2,23,24,25)/ b14-9-,19-15+; JRKRKLQVIAQBNI-NQHSUEJOSA-N |
C(\C(=N\C=C1\C(=CNC(=C1O)C)COP(=O)(O)O)C c2ccccc2)(O)=O; CC1=C(C(=CN=C(Cc2ccccc2) C(=O)O)C(=CN1)COP(=O)(O)O)O; CC1=C(/C(=C \N=C(/Cc2ccccc2)\C(=O)O)/C(=CN1)COP(=O)( O)O)O; CC1=C(O)C(=CN=C(Cc2ccccc2)C(O)=O) C(=CN1)CO[P](O)(O)=O; CC1=C(O)\C(=C/N=C( Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid |
| 36803 | P72 CHEMBL363685 ZINC000000154053 |
1 | C7 H8 N2 O | InChI=1S/C7H8N2O/c8-7(9)5 -1-3-6(10)4-2-5/h1-4,10H, (H3,8,9); YYXYBWIDIWTCGS-UHFFFAOYSA-N |
c1cc(ccc1C(=N)N)O; NC(=N)c1ccc(O)cc1; [H ]/N=C(\c1ccc(cc1)O)/N |
4-oxidanylbenzenecarboximidamide |
| 36804 | P73 CHEMBL1532400 ZINC000001030851 |
3 | C15 H15 Br2 N3 O | InChI=1S/C15H15Br2N3O/c1- 9(2)10-6-12(16)14(13(17)7 -10)20-15(21)19-11-4-3-5- 18-8-11/h3-9H,1-2H3,(H2,1 9,20,21); JFNKIJKRXKPQCC-UHFFFAOYSA-N |
CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1; CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br |
1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea |
| 36805 | P74 ZINC000098209293 |
2 | C24 H36 I N3 O3 | InChI=1S/C24H36IN3O3/c1-6 -28(7-2)20-10-13-27(14-11 -20)17-19-15-18(16-21(25) 22(19)29)9-8-12-26-23(30) 31-24(3,4)5/h15-16,20,29H ,6-7,10-14,17H2,1-5H3,(H, 26,30); FCYRMDPXMJYHRX-UHFFFAOYSA-N |
CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(= O)OC(C)(C)C; CCN(CC)C1CCN(CC1)Cc2cc(cc(c 2O)I)C#CCNC(=O)OC(C)(C)C; O=C(OC(C)(C)C) NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2 |
TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE |
| 36806 | P75 CHEMBL4638841 |
1 | C19 H22 N6 O7 S | InChI=1S/C19H22N6O7S/c1-1 1-7-24(19(28)21-18(11)27) 17-6-15(16(9-26)32-17)25- 8-12(22-23-25)10-31-13-2- 4-14(5-3-13)33(20,29)30/h 2-5,7-8,15-17,26H,6,9-10H 2,1H3,(H2,20,29,30)(H,21, 27,28)/t15-,16+,17+/m0/s1; PKERXAQSXFSAIU-GVDBMIGSSA-N |
CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(COc4cc c(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O; CC1=C N(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)COc4c cc(cc4)S(=O)(=O)N; CC1=CN(C(=O)NC1=O)[C@ H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)COc4ccc( cc4)S(=O)(=O)N; CC1=CN([C@H]2C[C@@H]([C@ @H](CO)O2)n3cc(COc4ccc(cc4)[S](N)(=O)=O) nn3)C(=O)NC1=O |
4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide |
| 36807 | P76 ZINC000064754853 |
1 | C24 H27 N3 O4 | InChI=1S/C24H27N3O4/c1-17 (28)22(23(29)26-31)25-24( 30)27-15-13-21(14-16-27)2 0-11-9-19(10-12-20)8-7-18 -5-3-2-4-6-18/h2-6,9-12,1 7,21-22,28,31H,13-16H2,1H 3,(H,25,30)(H,26,29)/t17- ,22+/m1/s1; SRSVRACVPWREJZ-VGSWGCGISA-N |
CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C #Cc3ccccc3)O; O=C(NC(C(=O)NO)C(O)C)N3CCC (c2ccc(C#Cc1ccccc1)cc2)CC3; C[C@@H](O)[C @H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3c cccc3)C(=O)NO; C[CH](O)[CH](NC(=O)N1CC[C H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO; C[ C@H]([C@@H](C(=O)NO)NC(=O)N1CCC(CC1)c2cc c(cc2)C#Cc3ccccc3)O |
N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide |
| 36808 | P77 CHEMBL728 DB00433 ZINC000019796018 |
18 | C20 H24 Cl N3 S | InChI=1S/C20H24ClN3S/c1-2 2-11-13-23(14-12-22)9-4-1 0-24-17-5-2-3-6-19(17)25- 20-8-7-16(21)15-18(20)24/ h2-3,5-8,15H,4,9-14H2,1H3; WIKYUJGCLQQFNW-UHFFFAOYSA-N |
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1; Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4 ; CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl |
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine |
| 36809 | P78 CHEMBL1929196 ZINC000035922339 |
1 | C24 H27 N3 O4 S2 | InChI=1S/C24H27N3O4S2/c1- 24(2,3)20-15-19(22(28)27- 10-12-33(30,31)13-11-27)2 1(32-20)26-23(29)25-18-9- 8-16-6-4-5-7-17(16)14-18/ h4-9,14-15H,10-13H2,1-3H3 ,(H2,25,26,29); AKQQWIZLJKLJED-UHFFFAOYSA-N |
O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)( C)C)Nc4cc3ccccc3cc4; CC(C)(C)c1sc(NC(=O) Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O )CC4; CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccc cc3c2)C(=O)N4CCS(=O)(=O)CC4 |
1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea |
| 36810 | P79 CHEMBL1929210 ZINC000034631879 |
1 | C24 H29 N5 O4 S | InChI=1S/C24H29N5O4S/c1-2 4(2,3)20-15-21(29(27-20)1 6-22(30)28-10-12-34(32,33 )13-11-28)26-23(31)25-19- 9-8-17-6-4-5-7-18(17)14-1 9/h4-9,14-15H,10-13,16H2, 1-3H3,(H2,25,26,31); ZTXJXRZDKINTFZ-UHFFFAOYSA-N |
CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC( =O)N4CC[S](=O)(=O)CC4)n1; O=S4(=O)CCN(C( =O)Cn3nc(cc3NC(=O)Nc2cc1ccccc1cc2)C(C)(C )C)CC4; CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O )(=O)CC2)NC(=O)Nc3ccc4ccccc4c3 |
1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea |
| 36811 | P7A CHEMBL1929207 ZINC000038269617 |
1 | C23 H27 N3 O3 S2 | InChI=1S/C23H27N3O3S2/c1- 23(2,3)20-15-19(21(30-20) 26-11-13-31(28,29)14-12-2 6)25-22(27)24-18-10-6-8-1 6-7-4-5-9-17(16)18/h4-10, 15H,11-14H2,1-3H3,(H2,24, 25,27); VRPGNWGNMYKKMF-UHFFFAOYSA-N |
CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O) Nc3cccc4ccccc34)c1; O=S4(=O)CCN(c1sc(cc1 NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4; CC(C )(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3 cccc4c3cccc4 |
1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea |
| 36812 | P7B CHEMBL1929215 ZINC000035921529 |
1 | C25 H28 N4 O3 S | InChI=1S/C25H28N4O3S/c1-2 5(2,3)20-15-18(23(31)29-1 3-11-21(30)26-12-14-29)22 (33-20)28-24(32)27-19-10- 6-8-16-7-4-5-9-17(16)19/h 4-10,15H,11-14H2,1-3H3,(H ,26,30)(H2,27,28,32); SNHWMEWYAPKRQL-UHFFFAOYSA-N |
O=C(Nc2sc(cc2C(=O)N1CCC(=O)NCC1)C(C)(C)C )Nc4c3ccccc3ccc4; CC(C)(C)c1sc(NC(=O)Nc2 cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4; CC (C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C( =O)N4CCC(=O)NCC4 |
1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea |
| 36813 | P7C CHEMBL1929238 ZINC000072318122 |
1 | C25 H33 Cl2 N5 O3 S | InChI=1S/C25H33Cl2N5O3S/c 1-25(2,3)19-15-16(22(36-1 9)29-24(35)28-18-8-6-7-17 (26)21(18)27)23(34)32-10- 9-20(33)31(13-14-32)12-11 -30(4)5/h6-8,15H,9-14H2,1 -5H3,(H2,28,29,35); SIUIQMQVKUUQQF-UHFFFAOYSA-N |
CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl) C(=O)N3CCC(=O)N(CC3)CCN(C)C; CN(C)CCN1CC N(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c 3Cl)C(C)(C)C; O=C(Nc2sc(cc2C(=O)N1CCC(=O )N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl |
1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea |
| 36814 | P7D CHEMBL4296717 DB12392 ZINC000013983495 |
6 | C16 H19 N3 O4 S | InChI=1S/C16H19N3O4S/c1-1 8(2)11-13-3-6-15(7-4-13)2 4(22,23)19-10-9-14(12-19) 5-8-16(20)17-21/h3-10,12, 21H,11H2,1-2H3,(H,17,20)/ b8-5+; FECGNJPYVFEKOD-VMPITWQZSA-N |
CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C (=O)NO; CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c 2)C=CC(=O)NO; CN(C)Cc1ccc(cc1)[S](=O)(=O )n2ccc(C=CC(=O)NO)c2; CN(C)Cc1ccc(cc1)[S ](=O)(=O)n2ccc(\C=C\C(=O)NO)c2; c1cc(ccc 1CN(C)C)S(n2ccc(\C=C\C(=O)NO)c2)(=O)=O |
Resminostat; (2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide |
| 36815 | P7E | 1 | C13 H16 N2 O4 S | InChI=1S/C13H16N2O4S/c1-1 1(17)14-6-8-15(9-7-14)20( 18,19)13-4-2-12(10-16)3-5 -13/h2-5,10H,6-9H2,1H3; ADTCFJRHDRXFNB-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2 ; CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O |
4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde |
| 36816 | P7F CHEMBL247951 DB15212 |
8 | C28 H30 N2 O6 | InChI=1S/C28H30N2O6/c1-3- 25(27(31)32)35-23-9-6-8-2 0(18-23)19-30(28-29-24-10 -4-5-11-26(24)36-28)16-7- 17-34-22-14-12-21(33-2)13 -15-22/h4-6,8-15,18,25H,3 ,7,16-17,19H2,1-2H3,(H,31 ,32)/t25-/m1/s1; ZHKNLJLMDFQVHJ-RUZDIDTESA-N |
CC[C@H](C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(c c2)OC)c3nc4ccccc4o3; CCC(C(=O)O)Oc1cccc( c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3; CC [CH](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4cc ccc4n3)c1)C(O)=O; CC[C@@H](Oc1cccc(CN(CC COc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O |
(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid |
| 36817 | P7G | 0 | C13 H22 N5 O8 P | InChI=1S/C13H22N5O8P/c1-2 -3-17-5-18(10-7(17)11(21) 16-13(14)15-10)12-9(20)8( 19)6(26-12)4-25-27(22,23) 24/h6,8-9,12,19-20H,2-5H2 ,1H3,(H2,22,23,24)(H3,14, 15,16,21)/t6-,8-,9-,12-/m 1/s1; RYXOSWCCKYWJKM-WOUKDFQISA-N |
CCCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O) [CH]2O)C3=C1C(=O)N=C(N)N3; CCCN1CN([C@@H ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O) C3=C1C(=O)N=C(N)N3; CCCN1CN(C2=C1C(=O)N= C(N2)N)C3C(C(C(O3)COP(=O)(O)O)O)O; CCCN1 CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)O)O)O |
7-propyl, guanosine-5'-monophosphate |
| 36818 | P7H | 1 | C8 H16 B10 N2 O4 S2 | InChI=1S/C8H16B10N2O4S2/c 19-25(21,22)5-1-3-7-9-8(4 -2-6-26(20,23)24)10(7,9)1 2(7)14(8,10)16(8)13(8,9)1 1(7,9)15(7,12)17(11,13,16 )18(12,14,15)16/h1-6H2,(H 2,19,21,22)(H2,20,23,24); XTUMZYHPWIIDIL-UHFFFAOYSA-N |
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5 %11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%1 5%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14 %16%17%19CCC[S](N)(=O)=O; B1234B567B189B 212B33%10B454B656B787C911(B232B715C4%106 2CCCS(=O)(=O)N)CCCS(=O)(=O)N |
Meta-Carborane di-propyl-sulfonamide |
| 36819 | P7I CHEMBL1321977 ZINC000055157330 |
8 | C2 H8 N O3 P | InChI=1S/C2H8NO3P/c3-1-2- 7(4,5)6/h1-3H2,(H2,4,5,6); QQVDJLLNRSOCEL-UHFFFAOYSA-N |
NCC[P](O)(O)=O; C(CP(=O)(O)O)N; O=P(O)(O )CCN |
(2-aminoethyl)phosphonic acid |
| 36820 | P7J CHEMBL4571732 |
1 | C18 H26 N2 O2 | InChI=1S/C18H26N2O2/c1-18 (2)15-8-7-14(16(18)9-15)1 1-19-10-12-3-5-13(6-4-12) 17(21)20-22/h3-6,14-16,19 ,22H,7-11H2,1-2H3,(H,20,2 1)/t14-,15+,16+/m0/s1; JDQKGQWEIJPQSI-ARFHVFGLSA-N |
CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3 )C(=O)NO)C; CC1(C)[C@@H]2CC[C@@H](CNCc3c cc(cc3)C(=O)NO)[C@H]1C2; CC1(C)[CH]2CC[C H](CNCc3ccc(cc3)C(=O)NO)[CH]1C2; CC1(C2C CC(C1C2)CNCc3ccc(cc3)C(=O)NO)C; c3c(CNCC 2CCC1CC2C1(C)C)ccc(C(NO)=O)c3 |
4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide |
| 36821 | P7K CHEMBL2152477 ZINC000006067381 |
2 | C20 H16 O5 | InChI=1S/C20H16O5/c1-20(2 4)8-10-6-7-12-17(15(10)13 (21)9-20)19(23)11-4-3-5-1 4(25-2)16(11)18(12)22/h3- 7,24H,8-9H2,1-2H3/t20-/m1 /s1; XZLGWJORNHETKI-HXUWFJFHSA-N |
CC1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3= O)OC)O; COc1cccc2C(=O)c3c(ccc4C[C](C)(O) CC(=O)c34)C(=O)c12; C[C@]1(Cc2ccc3c(c2C( =O)C1)C(=O)c4cccc(c4C3=O)OC)O; COc1cccc2 C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O) c12 |
(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| 36822 | P7L | 4 | C23 H19 Cl N2 O2 S | InChI=1S/C23H19ClN2O2S/c1 -28-20-8-6-19(7-9-20)26(1 4-21-11-18(24)15-29-21)23 (27)10-17-13-25-12-16-4-2 -3-5-22(16)17/h2-9,11-13, 15H,10,14H2,1H3; CKKMMWWEOWLHCZ-UHFFFAOYSA-N |
COc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4 ccccc34; Clc1cc(CN(C(=O)Cc2cncc3ccccc32) c2ccc(OC)cc2)sc1; COc1ccc(cc1)N(Cc2cc(cs 2)Cl)C(=O)Cc3cncc4c3cccc4 |
N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide |
| 36823 | P7M CHEMBL2110587 DB11941 ZINC000003816311 |
2 | C11 H6 Br Cl2 N O3 S2 | InChI=1S/C11H6BrCl2NO3S2/ c12-9-3-4-10(19-9)20(17,1 8)15-11(16)7-2-1-6(13)5-8 (7)14/h1-5H,(H,15,16); WWONFUQGBVOKOF-UHFFFAOYSA-N |
Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br )cc2; c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2c cc(s2)Br; c1c(Cl)ccc(c1Cl)C(=O)NS(c2sc(c c2)Br)(=O)=O |
N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide; Tasisulam |
| 36824 | P7N CHEMBL5722981 |
4 | C22 H22 F3 N7 O3 S | InChI=1S/C22H22F3N7O3S/c1 -32(36(2,34)35)20-14(4-3- 9-26-20)11-27-19-16(22(23 ,24)25)12-28-21(31-19)29- 15-6-7-17-13(10-15)5-8-18 (33)30-17/h3-4,6-7,9-10,1 2H,5,8,11H2,1-2H3,(H,30,3 3)(H2,27,28,29,31); MUVVMGFRHXQCRG-UHFFFAOYSA-N |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)nc c2C(F)(F)F)[S](C)(=O)=O; CN(c1c(cccn1)CN c2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F) F)S(=O)(=O)C |
~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
| 36825 | P7Q | 2 | C20 H16 O6 | InChI=1S/C20H16O6/c1-20(2 5)7-9-6-11(21)16-17(14(9) 12(22)8-20)18(23)10-4-3-5 -13(26-2)15(10)19(16)24/h 3-6,21,25H,7-8H2,1-2H3/t2 0-/m1/s1; LQIPGPPZCXJWKY-HXUWFJFHSA-N |
COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O )c3C(=O)c12; CC1(Cc2cc(c3c(c2C(=O)C1)C(= O)c4cccc(c4C3=O)OC)O)O; C[C@]1(Cc2cc(c3c (c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O; CO c1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O) c3C(=O)c12 |
(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| 36826 | P7R | 3 | C17 H15 Cl N4 O3 | InChI=1S/C17H15ClN4O3/c1- 22-15-12(7-19-8-13(15)21- 17(22)24)20-16(23)10-4-5- 25-14-3-2-9(18)6-11(10)14 /h2-3,6-8,10H,4-5H2,1H3,( H,20,23)(H,21,24)/t10-/m1 /s1; YNHUBGVMTXFOMC-SNVBAGLBSA-N |
CN1C(=O)Nc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)c c34)c12; CN1c2c(cncc2NC(=O)C3CCOc4c3cc(c c4)Cl)NC1=O; CN1C(=O)Nc2cncc(NC(=O)[C@@H ]3CCOc4ccc(Cl)cc34)c12; CN1c2c(NC1=O)cnc c2NC(=O)C1CCOc2ccc(Cl)cc21; CN1c2c(cncc2 NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)NC1=O |
(4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 36827 | P7S CHEMBL4802237 |
2 | C22 H29 Cl N4 O6 | InChI=1S/C22H29ClN4O6/c1- 22(2,3)18(26-19(31)12-6-7 -15(24)14(23)9-12)21(33)2 7-8-4-5-16(27)20(32)25-13 (11-28)10-17(29)30/h6-7,9 ,11,13,16,18H,4-5,8,10,24 H2,1-3H3,(H,25,32)(H,26,3 1)(H,29,30)/t13-,16-,18+/ m0/s1; SOZONDBMOYWSRW-QANKJYHBSA-N |
CC(C)(C)[CH](NC(=O)c1ccc(N)c(Cl)c1)C(=O) N2CCC[CH]2C(=O)N[CH](CC(O)=O)C=O; CC(C)( C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(= O)c2ccc(c(c2)Cl)N; CC(C)(C)[C@H](NC(=O)c 1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@ @H](CC(O)=O)C=O; CC(C)(C)[C@@H](C(=O)N1C CC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)c 2ccc(c(c2)Cl)N; C2CN(C(C(C(C)(C)C)NC(c1c cc(c(c1)Cl)N)=O)=O)C(C(NC(CC(=O)O)C=O)=O )C2 |
N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide |
| 36828 | P7T | 1 | C13 H17 N O4 S | InChI=1S/C13H17NO4S/c1-10 -7-14(8-11(2)18-10)19(16, 17)13-5-3-12(9-15)4-6-13/ h3-6,9-11H,7-8H2,1-2H3/t1 0-,11+; GZGHFFPTXVUCPP-PHIMTYICSA-N |
C[CH]1CN(C[CH](C)O1)[S](=O)(=O)c2ccc(C=O )cc2; C[C@@H]1CN(C[C@@H](O1)C)S(=O)(=O)c 2ccc(cc2)C=O; CC1CN(CC(O1)C)S(=O)(=O)c2c cc(cc2)C=O; C[C@H]1CN(C[C@@H](C)O1)[S](= O)(=O)c2ccc(C=O)cc2 |
4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde |
| 36829 | P7U | 2 | C35 H37 Cl F N7 O5 | InChI=1S/C35H37ClFN7O5/c1 -21(45)35(47,48)32(46)44- 17-16-42(19-23(44)10-13-3 8)31-25-18-39-29(24-8-2-6 -22-7-3-9-26(36)27(22)24) 28(37)30(25)40-33(41-31)4 9-20-34-11-4-14-43(34)15- 5-12-34/h2-3,6-9,18,21,23 ,45,47-48H,4-5,10-12,14-1 7,19-20H2,1H3/t21-,23-/m0 /s1; ODVFPOIDMRCQHU-GMAHTHKFSA-N |
CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c (F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2 CCC1; C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC #N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6 cccc7cccc(Cl)c67; C[C@@H](C(C(=O)N1CCN(C [C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4 CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O; C[C@H] (O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(O CC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc (Cl)c67; CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc (c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(c cc7)Cl)(O)O)O |
{(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile |
| 36830 | P7V CHEMBL3770095 ZINC000653701701 |
2 | C10 H7 Br N2 O3 | InChI=1S/C10H7BrN2O3/c11- 7-3-1-6(2-4-7)10-12-8(5-1 6-10)9(14)13-15/h1-5,15H, (H,13,14); KHPRTOQUGAUDCM-UHFFFAOYSA-N |
ONC(=O)c1coc(n1)c2ccc(Br)cc2; C(c2coc(c1 ccc(Br)cc1)n2)(NO)=O; c1cc(ccc1c2nc(co2) C(=O)NO)Br |
2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide |
| 36831 | P7W ZINC000001690029 |
2 | C8 H12 O6 | InChI=1S/C8H12O6/c9-6(10) 3-1-5(8(13)14)2-4-7(11)12 /h5H,1-4H2,(H,9,10)(H,11, 12)(H,13,14); ROTJZTYLACIJIG-UHFFFAOYSA-N |
C(CC(=O)O)C(CCC(=O)O)C(=O)O; OC(=O)CCC(C CC(O)=O)C(O)=O |
pentane-1,3,5-tricarboxylic acid |
| 36832 | P7Y CHEMBL231045 ZINC000001688684 |
1 | C8 H7 N O3 | InChI=1S/C8H7NO3/c10-8-4- 2-1-3-7(8)5-6-9(11)12/h1- 6,10H/b6-5+; PMDYAIGGZBRBFX-AATRIKPKSA-N |
Oc1ccccc1C=C[N+]([O-])=O; Oc1ccccc1\C=C\ [N+]([O-])=O; [O-][N+](=O)/C=C/c1ccccc1O ; c1ccc(c(c1)/C=C/[N+](=O)[O-])O; c1ccc( c(c1)C=C[N+](=O)[O-])O |
2-[(E)-2-nitroethenyl]phenol; (E)-1-(2'-hydroxyphenyl)-2-nitroethene |
| 36833 | P7Z | 1 | C8 H16 B10 N2 O4 S2 | InChI=1S/C8H16B10N2O4S2/c 19-25(21,22)5-1-3-7-8(4-2 -6-26(20,23)24)9(7)11(7)1 2(7)10(7,8)14(8)13(8,9)15 (9,11)17(11,12)16(10,12,1 4)18(13,14,15)17/h1-6H2,( H2,19,21,22)(H2,20,23,24); MVCYXZQFBQXOJM-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911C 232(B4%105C7612CCCS(=O)(=O)N)CCCS(=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%1 7%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15% 18(CCC[S](N)(=O)=O)[B]47%14%16 |
Ortho-Carborane di-propyl-sulfonamide |
| 36834 | P80 CHEMBL1615164 ZINC000002244055 |
2 | C8 H7 N O3 | InChI=1S/C8H7NO3/c10-8-3- 1-2-7(6-8)4-5-9(11)12/h1- 6,10H/b5-4+; DHTXBJQMDPODIB-SNAWJCMRSA-N |
Oc1cccc(C=C[N+]([O-])=O)c1; c1cc(cc(c1)O )C=C[N+](=O)[O-]; [O-][N+](=O)/C=C/c1cc( O)ccc1; c1cc(cc(c1)O)/C=C/[N+](=O)[O-]; Oc1cccc(/C=C/[N+]([O-])=O)c1 |
3-[(E)-2-nitroethenyl]phenol; (E)-1-(3'-hydroxyphenyl)-2-nitroethene |
| 36835 | P81 CHEMBL307481 ZINC000000039663 |
1 | C8 H7 N O3 | InChI=1S/C8H7NO3/c10-8-3- 1-7(2-4-8)5-6-9(11)12/h1- 6,10H/b6-5+; CTJKRKMPTRJAIT-AATRIKPKSA-N |
c1cc(ccc1/C=C/[N+](=O)[O-])O; Oc1ccc(cc1 )C=C[N+]([O-])=O; Oc1ccc(cc1)/C=C/[N+]([ O-])=O; [O-][N+](=O)/C=C/c1ccc(O)cc1; c1 cc(ccc1C=C[N+](=O)[O-])O |
4-[(E)-2-nitroethenyl]phenol; (E)-1-(4'-hydroxyphenyl)-2-nitroethene |
| 36836 | P82 | 1 | C8 H16 B10 N2 O4 S2 | InChI=1S/C8H16B10N2O4S2/c 19-25(21,22)5-1-3-7-9-10( 7)12(7)13(7)11(7,9)15(9)8 (4-2-6-26(20,23)24)14(9,1 0,15)16(8,10,12)18(8,12,1 3)17(8,11,13)15/h1-6H2,(H 2,19,21,22)(H2,20,23,24); HXGDSZGPWSRELQ-UHFFFAOYSA-N |
B1234B567B189B212B88%10C955(B669B733C411 (B363B218B9%1035)CCCS(=O)(=O)N)CCCS(=O)( =O)N; N[S](=O)(=O)CCC[C]1234[B]567[B]189 [B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B ]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15 [C]%16%17%18%19CCC[S](N)(=O)=O |
Para-Carborane di-propyl-sulfonamide |
| 36837 | P83 CHEMBL1235116 DB08363 ZINC000003888893 |
1 | C16 H18 N2 | InChI=1S/C16H18N2/c1-3-18 -15-7-5-4-6-13(15)14-10-1 2(11-17-2)8-9-16(14)18/h4 -10,17H,3,11H2,1-2H3; LBPNOEAFWYTTEB-UHFFFAOYSA-N |
c1cccc3c1c2c(ccc(c2)CNC)n3CC; CCn1c2cccc c2c3cc(CNC)ccc13; CCn1c2ccccc2c3c1ccc(c3 )CNC |
1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine |
| 36838 | P84 CHEMBL5183726 ZINC000016662865 |
2 | C14 H20 I2 N2 O | InChI=1S/C14H20I2N2O/c1-1 7-5-3-12(4-6-17)18(2)9-10 -7-11(15)8-13(16)14(10)19 /h7-8,12,19H,3-6,9H2,1-2H 3; IAJFTEUXEMKNJL-UHFFFAOYSA-N |
CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I; Ic1cc(c (O)c(I)c1)CN(C)C2CCN(C)CC2; CN1CCC(CC1)N (C)Cc2cc(I)cc(I)c2O |
2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL |
| 36839 | P85 CHEMBL3233814 |
4 | C25 H27 F N2 O | InChI=1S/C25H27FN2O/c1-18 (23-8-4-6-20-5-2-3-7-24(2 0)23)28-15-13-21(14-16-28 )25(29)27-17-19-9-11-22(2 6)12-10-19/h2-12,18,21H,1 3-17H2,1H3,(H,27,29)/t18- /m1/s1; VTAUBQMDNJOEAK-GOSISDBHSA-N |
CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc (cc4)F; C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2 ccc(F)cc2)c3cccc4ccccc34; C[CH](N1CC[CH] (CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34; C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc 4ccc(cc4)F; Fc1ccc(cc1)CNC(=O)C4CCN(C(c3 c2ccccc2ccc3)C)CC4 |
N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide |
| 36840 | P86 ZINC000098209295 |
2 | C16 H24 I2 N2 O | InChI=1S/C16H24I2N2O/c1-3 -20(4-2)14-5-7-19(8-6-14) 11-12-9-13(17)10-15(18)16 (12)21/h9-10,14,21H,3-8,1 1H2,1-2H3; YZPXNEXVQURJCE-UHFFFAOYSA-N |
CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O; Ic1cc (c(O)c(I)c1)CN2CCC(N(CC)CC)CC2; CCN(CC)C 1CCN(CC1)Cc2cc(cc(c2O)I)I |
2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL |
| 36841 | P87 | 2 | C11 H19 N O2 | InChI=1S/C11H19NO2/c13-11 (12-6-1-2-7-12)4-3-10-5-8 -14-9-10/h10H,1-9H2/t10-/ m0/s1; QMNDAUGCAGNHLO-JTQLQIEISA-N |
C1CCN(C1)C(=O)CC[C@H]2CCOC2; O=C(CC[CH]1 CCOC1)N2CCCC2; O=C(N1CCCC1)CCC2CCOC2; O= C(CC[C@H]1CCOC1)N2CCCC2; C1CCN(C1)C(=O)C CC2CCOC2 |
3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one |
| 36842 | P88 ZINC000095921157 |
1 | C31 H28 N2 O4 | InChI=1S/C31H28N2O4/c1-18 (2)30-26(29(33-37-30)28-1 9(3)6-5-7-20(28)4)17-36-2 5-12-10-21(11-13-25)22-8- 9-23-15-27(31(34)35)32-16 -24(23)14-22/h5-16,18H,17 H2,1-4H3,(H,34,35); DWPOYLMUSLXOEM-UHFFFAOYSA-N |
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3 )C(O)=O)c5c(C)cccc5C; Cc1cccc(c1c2c(c(on 2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O )O)C; O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c( onc4c3c(cccc3C)C)C(C)C)cc5 |
7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid |
| 36843 | P89 | 4 | C19 H31 N2 O6 P | InChI=1S/C19H31N2O6P/c1-3 -4-5-6-7-8-9-10-17(22)12- 20-13-18-16(14-27-28(24,2 5)26)11-21-15(2)19(18)23/ h11,13,23H,3-10,12,14H2,1 -2H3,(H2,24,25,26)/b20-13 +; NFGPSQDCIMWBHR-DEDYPNTBSA-N |
CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=O)( O)O; CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)C OP(=O)(O)O; CCCCCCCCCC(=O)CN=Cc1c(O)c(C) ncc1CO[P](O)(O)=O |
[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
| 36844 | P8A CHEMBL428730 ZINC000004386887 |
1 | C8 H12 N2 O2 | InChI=1S/C8H12N2O2/c1-2-3 -4-6-5-7(8(11)12)10-9-6/h 5H,2-4H2,1H3,(H,9,10)(H,1 1,12); ZJTXSGLJNBAMJS-UHFFFAOYSA-N |
CCCCc1cc(n[nH]1)C(=O)O; CCCCc1[nH]nc(c1) C(O)=O |
5-butyl-1~{H}-pyrazole-3-carboxylic acid |
| 36845 | P8B | 2 | C5 H8 B10 N O2 S | InChI=1S/C5H8B10NO2S/c16- 19(17,18)3-1-2-5-11-6-4-7 (6,11)9(4)10(4)8(4,6)12(5 ,6,11)14(5,8,10)15(5,9,10 )13(5,7,9)11/h1-3H2,(H2,1 6,17,18); HBQBYDZBZCGZJU-UHFFFAOYSA-N |
B1234B567B189B212B33%10C454B656B433B%101 1B353B768C9213CCCS(=O)(=O)N; N[S](=O)(=O )CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%1 3%14%15[B]%16%17%18[B]8%19([B]169[B]2%16 %19[B]3%13%17[B]47%11%14)[C]%10%12%15%18 |
Para-Carborane propyl-sulfonamide |
| 36846 | P8C | 3 | C24 H40 F2 N3 O8 S | InChI=1S/C24H38F2N3O8S/c1 -13(2)9-18(21(31)28-19(22 (32)38(34,35)36)11-15-5-8 -27-20(15)30)29-23(33)37- 12-16-10-17(16)14-3-6-24( 25,26)7-4-14/h13-19,22,32 H,3-12H2,1-2H3,(H3-2,27,2 8,29,30,31,33,34,35,36)/q -1/p+2/t15-,16+,17+,18-,1 9-,22+/m0/s1; ACNPODIUBZVYHB-PGIRCJHISA-P |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[C @@H]2C3CCC(CC3)(F)F; CC(C)C[CH](NC(=O)OC [CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)[S+](O)(O)=O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(= O)OCC2CC2C3CCC(CC3)(F)F; CC(C)C[C@H](NC( =O)OC[C@H]1C[C@@H]1C2CCC(F)(F)CC2)C(=O)N [C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O )=O |
[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 36847 | P8D ZINC000025109138 |
1 | C7 H14 N O6 P | InChI=1S/C7H14NO6P/c1-4(8 )15(13,14)3-5(7(11)12)2-6 (9)10/h4-5H,2-3,8H2,1H3,( H,9,10)(H,11,12)(H,13,14) /t4-,5+/m1/s1; LWODXTSWCZWQHR-UHNVWZDZSA-N |
C[C@H](N)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O ; C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O ; O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O; CC(N)P (=O)(CC(CC(=O)O)C(=O)O)O; C[C@H](N)[P@@] (=O)(C[C@H](CC(=O)O)C(=O)O)O |
phosphinate pseudodipeptide L-Ala-D-Asp; (2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| 36848 | P8E | 709 | C9 H18 N2 O6 | InChI=1S/C9H18N2O6/c1-3(1 2)5(10)7-6(11)4(13)2-9(16 ,17-7)8(14)15/h3-7,12-13, 16H,2,10-11H2,1H3,(H,14,1 5)/t3-,4-,5-,6-,7-,9-/m0/ s1; ZFZFJUIKYIVPNP-YXGHPGITSA-N |
CC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)N)O; C[C@ @H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C (=O)O)O)O)N)N)O; CC(O)C(C1OC(CC(C1N)O)(O )C(O)=O)N; C[C@H](O)[C@H](N)[C@@H]1O[C@@ ](O)(C[C@H](O)[C@@H]1N)C(O)=O; C[CH](O)[ CH](N)[CH]1O[C](O)(C[CH](O)[CH]1N)C(O)=O |
5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid; Pse5Ac7Ac |
| 36849 | P8F CHEMBL1782463 ZINC000068150110 |
0 | C29 H30 F N3 O7 | InChI=1S/C29H30FN3O7/c1-3 2(2)22-18-8-15-7-14-6-13- 4-3-12(9-33-10-16(30)11-3 3)5-17(13)23(34)19(14)24( 35)20(15)26(37)29(18,40)2 7(38)21(25(22)36)28(31)39 /h3-6,15-16,18,22,34,36-3 7,40H,7-11H2,1-2H3,(H2,31 ,39)/t15-,18-,22-,29-/m0/ s1; DAUIQSOIFWOKJQ-MGVDVOGZSA-N |
CN(C)C1C2CC3Cc4cc5ccc(cc5c(c4C(=O)C3=C(C 2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; C N(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC (F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O) C(=C1O)C(N)=O; CN(C)[C@H]1[C@@H]2C[C@@H] 3Cc4cc5ccc(cc5c(c4C(=O)C3=C([C@@]2(C(=O) C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; CN(C)[CH ]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O )c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O |
Pentacycline; (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide; Pentacycline TP-038 |
| 36850 | P8G | 1 | C25 H40 N6 O16 | InChI=1S/C25H40N6O16/c1-4 2-25-20(41)22(16(37)13(6- 34)47-25)44-8-10-3-31(29- 27-10)24-19(40)21(15(36)1 2(5-33)46-24)43-7-9-2-30( 28-26-9)23-18(39)17(38)14 (35)11(4-32)45-23/h2-3,11 -25,32-41H,4-8H2,1H3/t11- ,12-,13-,14+,15+,16+,17+, 18-,19-,20-,21+,22+,23-,2 4-,25-/m1/s1; ZQXDLGAORGHMLS-LZGLEUEQSA-N |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn( nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4c n(nn4)[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[ C@H]5O)[C@H]3O)[C@H]1O; COC1C(C(C(C(O1)C O)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)OCc4cn( nn4)C5C(C(C(C(O5)CO)O)O)O)O)O; CO[C@H]1[ C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(n n2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO) O)OCc4cn(nn4)[C@H]5[C@@H]([C@H]([C@H]([C @H](O5)CO)O)O)O)O)O; CO[CH]1O[CH](CO)[CH ](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O )[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[C H](O)[CH]5O)[CH]3O)[CH]1O |
(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol |
| 36851 | P8H CHEMBL1235119 ZINC000048551259 |
2 | C15 H20 Br N3 O | InChI=1S/C15H20BrN3O/c16- 13-9-12(10-17-11-13)15(20 )19-7-3-14(4-8-19)18-5-1- 2-6-18/h9-11,14H,1-8H2; CQERVFFAOOUFEQ-UHFFFAOYSA-N |
c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3; Brc1 cncc(c1)C(=O)N2CCC(CC2)N3CCCC3; Brc1cc(c nc1)C(=O)N3CCC(N2CCCC2)CC3 |
3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine |
| 36852 | P8J | 1 | C16 H27 N3 O11 | InChI=1S/C16H27N3O11/c1-2 7-16-13(26)14(10(23)8(4-2 1)30-16)28-5-6-2-19(18-17 -6)15-12(25)11(24)9(22)7( 3-20)29-15/h2,7-16,20-26H ,3-5H2,1H3/t7-,8-,9+,10+, 11+,12-,13-,14+,15-,16-/m 1/s1; KDTWYQHAYRRJMY-JEECUGMMSA-N |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn( nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@ H]3O)[C@H]1O; COC1C(C(C(C(O1)CO)O)OCc2cn (nn2)C3C(C(C(C(O3)CO)O)O)O)O; c2c(COC1C( C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O )O; CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1) CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H] ([C@H](O3)CO)O)O)O)O; CO[CH]1O[CH](CO)[C H](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH]( O)[CH](O)[CH]3O)[CH]1O |
methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside |
| 36853 | P8K | 8 | C14 H31 O3 P | InChI=1S/C14H31O3P/c1-3-5 -7-9-10-11-13-17-18(15,16 )14-12-8-6-4-2/h3-14H2,1- 2H3,(H,15,16); ITXAFDXPCLYZIG-UHFFFAOYSA-N |
CCCCCCCCO[P](O)(=O)CCCCCC; CCCCCCCCOP(=O )(CCCCCC)O |
hexyl(octoxy)phosphinic acid |
| 36854 | P8L | 3 | C24 H42 N3 O8 S | InChI=1S/C24H40N3O8S/c1-1 4(2)10-19(27-24(31)35-13- 17-11-18(17)15-6-4-3-5-7- 15)22(29)26-20(23(30)36(3 2,33)34)12-16-8-9-25-21(1 6)28/h14-20,23,30H,3-13H2 ,1-2H3,(H3-2,25,26,27,28, 29,31,32,33,34)/q-1/p+2/t 16-,17+,18+,19-,20-,23+/m 0/s1; BNNIGFVXMNVYNU-HUWCRECTSA-P |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)( O)O)NC(=O)OCC2CC2C3CCCCC3; CC(C)C[C@@H]( C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[S+ ](=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2C3CCCCC3 ; CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2 )C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O) (O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H] 1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[ C@H](O)[S+](O)(O)=O |
[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 36855 | P8M CHEMBL4782843 |
6 | C31 H28 F2 N4 O4 S2 | InChI=1S/C31H28F2N4O4S2/c 32-24-11-10-22(16-21(24)9 -7-18-3-1-2-4-18)29-23(13 -20-8-12-28(25(33)14-20)4 3(34,40)41)27(15-19-5-6-1 9)37(36-29)31-35-26(17-42 -31)30(38)39/h8,10-12,14, 16-19H,1-6,13,15H2,(H,38, 39)(H2,34,40,41); KTCLNOGFWLXRFB-UHFFFAOYSA-N |
c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC 4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N; C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3s cc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6C C6; N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c 4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)c c1F |
2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| 36856 | P8N CHEMBL5179492 |
1 | C29 H27 Cl N6 O3 S | InChI=1S/C29H27ClN6O3S/c1 -16-17(2)40-29-26(16)27(2 1-9-11-22(30)12-10-21)32- 23(28-34-33-18(3)36(28)29 )14-25(38)31-15-20-6-4-19 (5-7-20)8-13-24(37)35-39/ h4-13,23,39H,14-15H2,1-3H 3,(H,31,38)(H,35,37)/b13- 8+/t23-/m0/s1; VXVJYUDHNXUFIO-NWMLYGLHSA-N |
Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(C=CC( =O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C; Cc1c(s c-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4 )C=CC(=O)NO)c5ccc(cc5)Cl)C; Cc1c(sc-2c1C (=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)/ C=C/C(=O)NO)c5ccc(cc5)Cl)C; Cc1sc2n3c(C) nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4 )N=C(c5ccc(Cl)cc5)c2c1C |
(~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide; TW22 |
| 36857 | P8O CHEMBL5276842 |
2 | C24 H22 F3 N7 S | InChI=1S/C24H22F3N7S/c25- 24(26,27)19-16(6-3-9-29-1 9)35-17-13-30-20-21(31-17 )33-22(32-20)34-10-7-23(8 -11-34)12-14-4-1-2-5-15(1 4)18(23)28/h1-6,9,13,18H, 7-8,10-12,28H2,(H,30,31,3 2,33)/t18-/m1/s1; REEKVEYVOMDHAS-GOSISDBHSA-N |
c1ccc2c(c1)CC3(C2N)CCN(CC3)c4[nH]c5c(n4) ncc(n5)Sc6cccnc6C(F)(F)F; N[C@@H]1c2cccc c2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F )F)cnc5n4; c1ccc2c(c1)CC3([C@@H]2N)CCN(C C3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F ; N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(S c6cccnc6C(F)(F)F)cnc5n4 |
(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine |
| 36858 | P8P CHEMBL191055 |
1 | C19 H38 O11 P2 | InChI=1S/C19H38O11P2/c1-3 -5-7-9-11-13-18(20)27-15- 17(16-28-32(25,26)30-31(2 2,23)24)29-19(21)14-12-10 -8-6-4-2/h17H,3-16H2,1-2H 3,(H,25,26)(H2,22,23,24)/ t17-/m1/s1; MBDSUZSCJLRKPC-QGZVFWFLSA-N |
CCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC( =O)CCCCCCC; O=P(O)(O)OP(=O)(OCC(OC(=O)CC CCCCC)COC(=O)CCCCCCC)O; CCCCCCCC(=O)OC[C H](CO[P](O)(=O)O[P](O)(O)=O)OC(=O)CCCCCC C; CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OP( =O)(O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@ H](CO[P](O)(=O)O[P](O)(O)=O)OC(=O)CCCCCC C |
(2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate; dioctanoylglycerol pyrophosphate |
| 36859 | P8Q CHEMBL5187070 |
1 | C33 H36 Cl N7 O4 S | InChI=1S/C33H36ClN7O4S/c1 -19-20(2)46-33-30(19)31(2 2-10-12-23(34)13-11-22)37 -26(32-39-38-21(3)41(32)3 3)18-29(44)36-25-16-14-24 (15-17-25)35-27(42)8-6-4- 5-7-9-28(43)40-45/h10-17, 26,45H,4-9,18H2,1-3H3,(H, 35,42)(H,36,44)(H,40,43)/ t26-/m0/s1; CKKMTTRRFWJCCL-SANMLTNESA-N |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N c4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5) Cl)C; Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O )Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc 5)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4cc c(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)c c5)c2c1C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc 4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(C l)cc5)c2c1C |
(S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide; TW12 |
| 36860 | P8R | 0 | C24 H50 O12 | InChI=1S/C24H50O12/c1-25- 3-5-27-7-9-29-11-13-31-15 -17-33-19-21-35-23-24-36- 22-20-34-18-16-32-14-12-3 0-10-8-28-6-4-26-2/h3-24H 2,1-2H3; WIQLMXVAXHHJSM-UHFFFAOYSA-N |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC | 1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane |
| 36861 | P8S CHEMBL1876554 ZINC000038141428 |
4 | C8 H F17 O3 S | InChI=1S/C8HF17O3S/c9-1(1 0,3(13,14)5(17,18)7(21,22 )23)2(11,12)4(15,16)6(19, 20)8(24,25)29(26,27)28/h( H,26,27,28); YFSUTJLHUFNCNZ-UHFFFAOYSA-N |
O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F) C(F)(F)C(F)(F)C(F)(F)C(F)(F)F; C(C(C(C(C (F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F )(F)F)(F)F)(F)F)(F)F; FC(F)(C(F)(F)S(=O) (=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F )C(F)(F)F |
heptadecafluoro-1-octanesulfonic acid; perfluorooctane sulfonate |
| 36862 | P8T CHEMBL5197137 |
1 | C32 H28 Cl N7 O2 S | InChI=1S/C32H28ClN7O2S/c1 -17-18(2)43-32-28(17)29(2 0-8-12-22(33)13-9-20)36-2 6(30-39-38-19(3)40(30)32) 16-27(41)35-23-14-10-21(1 1-15-23)31(42)37-25-7-5-4 -6-24(25)34/h4-15,26H,16, 34H2,1-3H3,(H,35,41)(H,37 ,42)/t26-/m0/s1; GGZYNJKDGRBRKG-SANMLTNESA-N |
Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)C (=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C; C c1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)C(= O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C; Cc1 c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(c c4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C; Cc1c( sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc (cc4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C |
~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide; TW9 |
| 36863 | P8U | 2 | C24 H42 N3 O8 S | InChI=1S/C24H40N3O8S/c1-1 4(2)10-19(27-24(31)35-13- 17-11-18(17)15-6-4-3-5-7- 15)22(29)26-20(23(30)36(3 2,33)34)12-16-8-9-25-21(1 6)28/h14-20,23,30H,3-13H2 ,1-2H3,(H3-2,25,26,27,28, 29,31,32,33,34)/q-1/p+2/t 16-,17+,18+,19-,20-,23-/m 0/s1; BNNIGFVXMNVYNU-MWOXCZGJSA-P |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[ C@@H]2C3CCCCC3; CC(C)CC(C(=O)NC(CC1CCNC1 =O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCCCC 3; CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2C CCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H ](O)[S+](O)(O)=O; CC(C)C[CH](NC(=O)OC[CH ]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3= O)[CH](O)[S+](O)(O)=O |
[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 36864 | P8V CHEMBL4753379 |
4 | C31 H25 F N4 O4 S3 | InChI=1S/C31H25FN4O4S3/c1 -18-5-10-23(42-18)11-8-19 -3-2-4-22(13-19)29-24(14- 21-9-12-28(25(32)15-21)43 (33,39)40)27(16-20-6-7-20 )36(35-29)31-34-26(17-41- 31)30(37)38/h2-5,9-10,12- 13,15,17,20H,6-7,14,16H2, 1H3,(H,37,38)(H2,33,39,40 ); LZIKVHXLVMNROK-UHFFFAOYSA-N |
C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc( c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)= O; Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4n c(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)( =O)N; Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc( n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N )(=O)=O |
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| 36865 | P8W CHEMBL4633192 |
2 | C19 H19 N3 O | InChI=1S/C19H19N3O/c1-14- 18(13-21-22(2)19(14)23)20 -12-16-10-6-7-11-17(16)15 -8-4-3-5-9-15/h3-11,13,20 H,12H2,1-2H3; JLOICACPNWZYGI-UHFFFAOYSA-N |
CC1=C(C=NN(C1=O)C)NCc2ccccc2c3ccccc3; CN 1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3 |
2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one; Biphenyl-methylamino-dimethylpyridazinone |
| 36866 | P8X ZINC000263620702 |
1 | C44 H58 N4 O14 | InChI=1S/C44H58N4O14/c1-2 1-37-24(10-13-32(53)54)40 (2,3)28(46-37)17-26-22(8- 11-30(49)50)42(5,19-35(59 )60)29(45-26)18-27-23(9-1 2-31(51)52)43(6,20-36(61) 62)44(7,48-27)39-25(16-34 (57)58)41(4,38(21)47-39)1 5-14-33(55)56/h17-18,21-2 3,25,39,48H,8-16,19-20H2, 1-7H3,(H,49,50)(H,51,52)( H,53,54)(H,55,56)(H,57,58 )(H,59,60)(H,61,62)/b26-1 7-,27-18-/t21-,22-,23-,25 +,39-,41-,42+,43+,44+/m1/ s1; LIJKCTVSMYEQAC-IBWMGOEXSA-N |
CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C=C4C(C(C( N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C )CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C )C)CCC(=O)O; C[C@@H]1C2=C(CCC(O)=O)C(C)( C)C(=N2)/C=C/3N=C(/C=C/4N[C@@](C)([C@@H] 5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@ ](C)(CC(O)=O)[C@@H]/4CCC(O)=O)[C@@](C)(C C(O)=O)[C@@H]/3CCC(O)=O; C[CH]1C2=C(CCC( O)=O)C(C)(C)C(=N2)C=C3N=C(C=C4N[C](C)([C H]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C]( C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O) [CH]3CCC(O)=O; C[C@@H]1C2=C(C(C(=N2)/C=C \3/[C@H]([C@](C(=N3)/C=C\4/[C@H]([C@]([C @@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC( =O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC (=O)O)CCC(=O)O)(C)C)CCC(=O)O |
DESMETHYL-HBA |
| 36867 | P8Y | 2 | C12 H25 N O5 S | InChI=1S/C12H25NO5S/c1-8( 2)4-3-5-19(17,18)7-9-11(1 5)12(16)10(14)6-13-9/h8-1 6H,3-7H2,1-2H3/t9-,10-,11 +,12+/m1/s1; MIGRFAIIVQTLPR-WYUUTHIRSA-N |
CC(C)CCCS(=O)(=O)C[C@@H]1[C@@H]([C@H]([C @@H](CN1)O)O)O; C(CS(CC1NCC(C(C1O)O)O)(= O)=O)CC(C)C; CC(C)CCC[S](=O)(=O)C[CH]1NC [CH](O)[CH](O)[CH]1O; CC(C)CCC[S](=O)(=O )C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O; CC(C )CCCS(=O)(=O)CC1C(C(C(CN1)O)O)O |
(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol |
| 36868 | P8Z CHEMBL4648548 |
1 | C18 H25 N5 O | InChI=1S/C18H25N5O/c1-14- 16(13-20-22(3)18(14)24)19 -12-15-6-4-5-7-17(15)23-1 0-8-21(2)9-11-23/h4-7,13, 19H,8-12H2,1-3H3; HONYBLSJNSYWKQ-UHFFFAOYSA-N |
CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C; CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N= C3 |
2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one; dimethyl-methylpiperazinyl-benzyl-aminopyridazinone |
| 36869 | P90 DB04285 ZINC000014881165 |
4 | C31 H25 F2 N4 O3 P S | InChI=1S/C31H25F2N4O3PS/c 32-31(33,41(38,39)40)24-1 8-16-23(17-19-24)21-30(20 -8-11-22-9-2-1-3-10-22,29 -34-26-13-5-7-15-28(26)42 -29)37-27-14-6-4-12-25(27 )35-36-37/h1-19H,20-21H2, (H2,38,39,40)/b11-8+/t30- /m1/s1; GBLDYRVJENYQNH-AGLOJYHOSA-N |
c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F) P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5; FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4 ccccc45)C\C=C\c6ccccc6)P(=O)(O)O; O[P](O )(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2) (n3nnc4ccccc34)c5sc6ccccc6n5)cc1; c1ccc( cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c 3nc4ccccc4s3)n5c6ccccc6nn5; O[P](O)(=O)C (F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccc cc34)c5sc6ccccc6n5)cc1 |
{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID |
| 36870 | P91 DB08365 ZINC000038256084 |
1 | C20 H15 Br Cl N3 O4 | InChI=1S/C20H15BrClN3O4/c 1-25-12-8-10(9-4-2-3-5-11 (9)22)13-15(19(28)24-18(1 3)27)14(12)16(21)17(25)20 (29)23-6-7-26/h2-5,8,26H, 6-7H2,1H3,(H,23,29)(H,24, 27,28); XUAHLMVOYLUYSB-UHFFFAOYSA-N |
Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3 Br)C(=O)NCCO)C; Cn1c2cc(c3c(c2c(c1C(=O)N CCO)Br)C(=O)NC3=O)c4ccccc4Cl; Cn1c2cc(c3 ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NC CO |
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide |
| 36871 | P92 CHEMBL113414 ZINC000012341569 |
1 | C7 H5 N O S | InChI=1S/C7H5NOS/c10-7-8- 5-3-1-2-4-6(5)9-7/h1-4H,( H,8,10); FLFWJIBUZQARMD-UHFFFAOYSA-N |
S=C1Nc2ccccc2O1; c1ccc2c(c1)NC(=S)O2 | 3~{H}-1,3-benzoxazole-2-thione |
| 36872 | P93 | 1 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c13-1 0(12-4-1-2-5-12)11-7-9-3- 6-14-8-9/h3,6,8H,1-2,4-5, 7H2,(H,11,13); ONGBBTQZWYAQQB-UHFFFAOYSA-N |
O=C(NCc1cocc1)N2CCCC2; O=C(N1CCCC1)NCc2c occ2; c1cocc1CNC(=O)N2CCCC2 |
N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide |
| 36873 | P94 CHEMBL4062164 |
6 | C19 H18 N4 | InChI=1S/C19H18N4/c20-12- 15-3-1-14(2-4-15)9-10-22- 13-16-5-6-17-7-8-19(21)23 -18(17)11-16/h1-8,11,22H, 9-10,13H2,(H2,21,23); CDHZAJGZCBJOTB-UHFFFAOYSA-N |
c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N; N#Cc 3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3; Nc1ccc 2ccc(CNCCc3ccc(cc3)C#N)cc2n1 |
4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile |
| 36874 | P95 CHEMBL4574762 |
1 | C16 H10 N6 O2 S2 | InChI=1S/C16H10N6O2S2/c23 -12(22-16-18-4-1-5-19-16) 9-3-7-25-14(9)21-13(24)15 -20-10-8-17-6-2-11(10)26- 15/h1-8H,(H,21,24)(H,18,1 9,22,23); AJCHWWGZVVPQDY-UHFFFAOYSA-N |
c1cnc(nc1)NC(=O)c2ccsc2NC(=O)c3nc4cnccc4 s3; O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccnc c4n3 |
~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide |
| 36875 | P96 CHEMBL4170894 ZINC000095631304 |
2 | C25 H32 I N3 O | InChI=1S/C25H32IN3O/c1-3- 29(4-2)23-12-15-28(16-13- 23)19-21-17-20(18-24(26)2 5(21)30)9-8-14-27-22-10-6 -5-7-11-22/h5-7,10-11,17- 18,23,27,30H,3-4,12-16,19 H2,1-2H3; IZUZDXSTWPMHFT-UHFFFAOYSA-N |
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3c cccc3; Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3C CC(N(CC)CC)CC3; CCN(CC)C1CCN(CC1)Cc2cc(c c(I)c2O)C#CCNc3ccccc3 |
2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol |
| 36876 | P97 ZINC000095920845 |
1 | C20 H23 Cl N4 O2 | InChI=1S/C20H23ClN4O2/c21 -16-8-9-23-12-15(16)13-24 -19(26)18-7-4-10-25(18)20 (27)17(22)11-14-5-2-1-3-6 -14/h1-3,5-6,8-9,12,17-18 H,4,7,10-11,13,22H2,(H,24 ,26)/t17-,18+/m1/s1; ZRBVLANXQQYBLM-MSOLQXFVSA-N |
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC c3cnccc3Cl)N; c1ccc(cc1)CC(C(=O)N2CCCC2C (=O)NCc3cnccc3Cl)N; N[CH](Cc1ccccc1)C(=O )N2CCC[CH]2C(=O)NCc3cnccc3Cl; N[C@H](Cc1 ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl ; O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccc cc2)CCC3 |
D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide |
| 36877 | P98 CHEMBL3091492 ZINC000095921005 |
2 | C26 H23 N3 O | InChI=1S/C26H23N3O/c1-18( 2)26-28-24-15-14-22(16-25 (24)29(26)21-9-4-3-5-10-2 1)30-17-20-13-12-19-8-6-7 -11-23(19)27-20/h3-16,18H ,17H2,1-2H3; DUSPRZSUFQRSKK-UHFFFAOYSA-N |
CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5cccc c5n4; CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2 n1c5ccccc5; n4c3ccc(OCc1nc2c(cc1)cccc2)c c3n(c4C(C)C)c5ccccc5 |
2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline |
| 36878 | P99 CHEMBL1097940 ZINC000002541692 |
4 | C16 H16 F2 N2 O4 S2 | InChI=1S/C16H16F2N2O4S2/c 17-13-8-11(9-14(18)16(13) 24-10-15(19)21)25-7-6-20- 26(22,23)12-4-2-1-3-5-12/ h1-5,8-9,20H,6-7,10H2,(H2 ,19,21); GTACSIONMHMRPD-UHFFFAOYSA-N |
NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2 )cc1F; O=S(=O)(c1ccccc1)NCCSc2cc(F)c(OCC (=O)N)c(F)c2; c1ccc(cc1)S(=O)(=O)NCCSc2c c(c(c(c2)F)OCC(=O)N)F |
2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide; 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide |
| 36879 | P9A CHEMBL1235122 DB08366 ZINC000035050252 |
1 | C24 H29 N O7 | InChI=1S/C24H29NO7/c1-22( 7-6-17(28)25-18-14(26)4-3 -13(19(18)29)21(30)31)16( 27)5-8-24-10-12-9-15(20(2 2)24)32-23(12,2)11-24/h3- 4,12,15,20,26,29H,5-11H2, 1-2H3,(H,25,28)(H,30,31)/ t12-,15+,20+,22-,23+,24+/ m1/s1; XADCWKSMHQPTGH-OFBLZTNGSA-N |
C[C@@]12C[C@@]34CCC(=O)[C@@]([C@@H]3[C@@ H](O1)C[C@@H]2C4)(C)CCC(=O)Nc5c(ccc(c5O) C(=O)O)O; C[C@]12C[C@@]34CCC(=O)[C@@](C) (CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[C@@H]3[C@ H](C[C@@H]1C4)O2; CC12CC34CCC(=O)C(C3C(O 1)CC2C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O; C[C]12C[C]34CCC(=O)[C](C)(CCC(=O)Nc5c(O )ccc(C(O)=O)c5O)[CH]3[CH](C[CH]1C4)O2; O =C(O)c1c(O)c(c(O)cc1)NC(=O)CCC5(C(=O)CCC 34CC2CC(OC2(C3)C)C45)C |
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid |
| 36880 | P9B CHEMBL316779 ZINC000003960038 |
1 | C13 H8 F5 N3 O3 S | InChI=1S/C13H8F5N3O3S/c14 -7-8(15)10(17)12(11(18)9( 7)16)21-13(22)20-5-1-3-6( 4-2-5)25(19,23)24/h1-4H,( H2,19,23,24)(H2,20,21,22); IOSBUNBTXXXMFG-UHFFFAOYSA-N |
O=S(=O)(N)c2ccc(NC(=O)Nc1c(F)c(F)c(F)c(F )c1F)cc2; c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F) F)F)F)F)S(=O)(=O)N; N[S](=O)(=O)c1ccc(NC (=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 |
4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide |
| 36881 | P9C ZINC000058549853 |
1 | C30 H33 N O7 | InChI=1S/C30H33NO7/c1-28( 11-10-23(34)31-24-20(32)9 -8-18(25(24)35)27(36)37)2 2(33)13-19(16-6-4-3-5-7-1 6)30-14-17-12-21(26(28)30 )38-29(17,2)15-30/h3-9,17 ,19,21,26,32,35H,10-15H2, 1-2H3,(H,31,34)(H,36,37)/ t17-,19-,21+,26+,28-,29+, 30+/m1/s1; WDRJLSQVOAFEDA-ZORPPZNDSA-N |
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@]( C(=O)C[C@@H]4c5ccccc5)(C)CCC(=O)Nc6c(ccc (c6O)C(=O)O)O)O2; C[C@]12C[C@]34C[C@H]1C [C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc (C(O)=O)c5O)C(=O)C[C@@H]4c6ccccc6; CC12C C34CC1CC(C3C(C(=O)CC4c5ccccc5)(C)CCC(=O) Nc6c(ccc(c6O)C(=O)O)O)O2; O=C(O)c1c(O)c( c(O)cc1)NC(=O)CCC3(C(=O)CC(c2ccccc2)C46C 3C5OC(C)(C4)C(C5)C6)C; C[C]12C[C]34C[CH] 1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc( C(O)=O)c5O)C(=O)C[CH]4c6ccccc6 |
3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid |
| 36882 | P9D CHEMBL394052 |
3 | C31 H39 N11 O6 S | InChI=1S/C31H39N11O6S/c1- 31(2,3)22-18-49-29(33-22) 35-27(45)19-10-13-41-24(1 5-19)34-26(21(28(41)46)8- 9-23-36-38-39-37-23)40-12 -6-7-20(16-40)48-30(47)32 -11-14-42(4,5)17-25(43)44 /h8-10,13,15,18,20H,6-7,1 1-12,14,16-17H2,1-5H3,(H3 -,32,33,35,36,37,38,39,43 ,44,45,47)/t20-/m1/s1; RVJNIKFVEAWLQC-HXUWFJFHSA-N |
CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O )N3C=C2)C=Cc4[nH]nnn4)N5CCCC(C5)OC(=O)NC C[N+](C)(C)CC(=O)[O-]; CC(C)(C)c1csc(NC( =O)C2=CC3=NC(=C(\C=C\c4[nH]nnn4)C(=O)N3C =C2)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC( [O-])=O)n1; CC(C)(C)c1csc(n1)NC(=O)C2=CC 3=NC(=C(C(=O)N3C=C2)/C=C/c4[nH]nnn4)N5CC C[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]; O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC (OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(\C= C\c3nnnn3)C(=O)N4C=C5; CC(C)(C)c1csc(NC( =O)C2=CC3=NC(=C(C=Cc4[nH]nnn4)C(=O)N3C=C 2)N5CCC[CH](C5)OC(=O)NCC[N+](C)(C)CC([O- ])=O)n1 |
[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate |
| 36883 | P9E ZINC000034925135 |
2 | C7 H6 N2 O3 S2 | InChI=1S/C7H6N2O3S2/c8-14 (10,11)4-1-2-6-5(3-4)9-7( 13)12-6/h1-3H,(H,9,13)(H2 ,8,10,11); SCMGHROIQYCXRC-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc2OC(=S)Nc2c1; c1cc2c(cc 1S(=O)(=O)N)NC(=S)O2 |
2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide |
| 36884 | P9F | 1 | C25 H29 Cl N2 O5 | InChI=1S/C25H29ClN2O5/c26 -19-11-13-20(14-12-19)33- 25(32)28-21(15-17-7-3-1-4 -8-17)23(29)27-22(24(30)3 1)16-18-9-5-2-6-10-18/h2, 5-6,9-14,17,21-22H,1,3-4, 7-8,15-16H2,(H,27,29)(H,2 8,32)(H,30,31)/t21-,22-/m 0/s1; XQAHEQBJBQAMLZ-VXKWHMMOSA-N |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2 CCCCC2)NC(=O)Oc3ccc(cc3)Cl; OC(=O)[CH](C c1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3c cc(Cl)cc3; c1ccc(cc1)CC(C(=O)O)NC(=O)C(C C2CCCCC2)NC(=O)Oc3ccc(cc3)Cl; OC(=O)[C@H ](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O) Oc3ccc(Cl)cc3 |
(2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid; (2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| 36885 | P9G | 0 | C23 H27 N8 O7 P Pt | InChI=1S/C13H9N.C10H14N5O 7P.2H2N.Pt/c1-2-6-11-10(5 -1)9-14-13-8-4-3-7-12(11) 13;11-10-13-8-7(9(17)14-1 0)12-3-15(8)6-1-4(16)5(22 -6)2-21-23(18,19)20;;;/h1 -9H;3-6,16H,1-2H2,(H2,18, 19,20)(H3,11,13,14,17);2* 1H2;/q;;2*-1;+2/t;4-,5+,6 +;;;/m.0.../s1; ZHXCYGVJRWIEAF-LKLUREFCSA-N |
C1C(C(OC1N2C=[N](C3=C2N=C(NC3=O)N)[Pt](N )(N)[N]4=C5C=CC=CC5=C6C=CC=CC6=C4)COP(=O )(O)O)O; O=P(O)(O)OCC6OC(n2cn(c1c2N=C(N) NC1=O)[Pt](N)(N)n5c3ccccc3c4ccccc4c5)CC6 O; N[Pt](N)(|n1cc2ccccc2c3ccccc13)|n4cn( [C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c 6nc(N)[nH]c(=O)c46; C1[C@@H]([C@H](O[C@H ]1N2C=[N](C3=C2N=C(NC3=O)N)[Pt](N)(N)[N] 4=C5C=CC=CC5=C6C=CC=CC6=C4)COP(=O)(O)O)O ; N[Pt](N)(|n1cc2ccccc2c3ccccc13)|n4cn([ CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6nc(N )[nH]c(=O)c46 |
diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum |
| 36886 | P9H | 4 | C19 H25 N3 O7 S | InChI=1S/C19H25N3O7S/c20- 13(19(28)29)6-7-16(24)22- 14(18(27)21-10-17(25)26)1 1-30-15(8-9-23)12-4-2-1-3 -5-12/h1-5,9,13-15H,6-8,1 0-11,20H2,(H,21,27)(H,22, 24)(H,25,26)(H,28,29)/t13 -,14-,15+/m0/s1; OOFSDLPAAPKBNR-SOUVJXGZSA-N |
c1ccc(cc1)[C@@H](CC=O)SC[C@@H](C(=O)NCC( =O)O)NC(=O)CC[C@@H](C(=O)O)N; N[CH](CCC( =O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O )=O)C(O)=O; c1ccc(cc1)C(CC=O)SCC(C(=O)NC C(=O)O)NC(=O)CCC(C(=O)O)N; N[C@@H](CCC(= O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC (O)=O)C(O)=O |
(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid; Glutathionyl-cinnamaldehyde |
| 36887 | P9I ZINC000095920609 |
3 | C15 H13 N2 O | InChI=1S/C15H12N2O/c1-11( 18)15-10-12(13-6-2-4-8-16 -13)14-7-3-5-9-17(14)15/h 2-10H,1H3/p+1; WOSGOHDUUBVSBO-UHFFFAOYSA-O |
C/C(=C/1\C=C(c2[n+]1cccc2)c3ccccn3)/O; C C(O)=C1C=C(c2ccccn2)c3cccc[n+]13; CC(/O) =C/1C=C(c2ccccn2)c3cccc[n+]/13; O\C(=C2\ C=C(c1ncccc1)c3cccc[n+]23)C; CC(=C1C=C(c 2[n+]1cccc2)c3ccccn3)O |
1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE |
| 36888 | P9J CHEMBL1615165 ZINC000043128171 |
2 | C18 H15 N5 O | InChI=1S/C18H15N5O/c1-12- 11-16(21-20-12)19-17-14-9 -5-6-10-15(14)18(24)23(22 -17)13-7-3-2-4-8-13/h2-11 H,1H3,(H2,19,20,21,22); DSDIWWSXOOXFSI-UHFFFAOYSA-N |
Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccc cc4; O=C3N(N=C(Nc1nnc(c1)C)c2ccccc23)c4c cccc4; Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4 ccccc24)c1 |
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one |
| 36889 | P9K | 4 | C22 H19 F3 N6 O3 S | InChI=1S/C22H19F3N6O3S/c1 -31(35(2,33)34)18-6-4-3-5 -13(18)11-26-20-16(22(23, 24)25)12-27-21(30-20)28-1 5-7-8-17-14(9-15)10-19(32 )29-17/h3-9,11-12H,10H2,1 -2H3,(H,29,32)(H,27,28,30 )/b26-11+; MONLGZGTNBTOCO-KBKYJPHKSA-N |
CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)C C(=O)N4)C(F)(F)F)S(=O)(=O)C; CN(c1ccccc1 C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F) [S](C)(=O)=O; CN(c1ccccc1C=Nc2c(cnc(n2)N c3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C |
N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide |
| 36890 | P9L CHEMBL1950957 ZINC000001422669 |
1 | C14 H19 N3 O4 S | InChI=1S/C14H19N3O4S/c1-1 5-10-11-9-12(3-4-13(11)16 (2)14(15)18)22(19,20)17-5 -7-21-8-6-17/h3-4,9H,5-8, 10H2,1-2H3; LFBDSGLXLXJATE-UHFFFAOYSA-N |
CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3; CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOC C3; O=S(=O)(N1CCOCC1)c3cc2c(N(C(=O)N(C)C 2)C)cc3 |
1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one |
| 36891 | P9M CHEMBL2181721 ZINC000064837476 |
3 | C17 H22 N2 O3 S | InChI=1S/C17H22N2O3S/c1-1 1-8-9-14(17-12(2)18-22-13 (17)3)10-16(11)23(20,21)1 9-15-6-4-5-7-15/h8-10,15, 19H,4-7H2,1-3H3; YTFPNQZFSVSZGW-UHFFFAOYSA-N |
Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CC CC3; Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc 3C)C; O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3 CCCC3 |
N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide |
| 36892 | P9N CHEMBL210952 DB12308 ZINC000003800039 |
24 | C21 H34 O2 | InChI=1S/C21H34O2/c1-13(2 2)17-6-7-18-16-5-4-14-12- 15(23)8-10-20(14,2)19(16) 9-11-21(17,18)3/h14-19,23 H,4-12H2,1-3H3/t14-,15-,1 6+,17-,18+,19+,20+,21-/m1 /s1; AURFZBICLPNKBZ-YZRLXODZSA-N |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H ]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C; CC(=O )[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4( C)[CH]3CC[C]12C; CC(=O)C1CCC2C1(CCC3C2CC C4C3(CCC(C4)O)C)C; CC(=O)[C@H]1CC[C@H]2[ C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3 CC[C@]12C |
Pregnanolone; (3alpha,5beta)-3-Hydroxypregnan-20-one |
| 36893 | P9O | 3 | C18 H18 Cl N3 O2 | InChI=1S/C18H18ClN3O2/c19 -12-1-2-17-14(7-12)13(4-6 -24-17)18(23)22-16-10-21- 8-11-3-5-20-9-15(11)16/h1 -2,7-8,10,13,20H,3-6,9H2, (H,22,23)/t13-/m1/s1; MLMSDXNATONIOS-CYBMUJFWSA-N |
c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3CNCC4 ; Clc1ccc2OCC[CH](C(=O)Nc3cncc4CCNCc34)c 2c1; c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cn cc4c3CNCC4; Clc1ccc2OCC[C@@H](C(=O)Nc3cn cc4CCNCc34)c2c1; Clc1ccc2OCCC(c2c1)C(=O) Nc1cncc2CCNCc21 |
(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 36894 | P9P CHEMBL150824 ZINC000012358970 |
19 | C6 H4 Cl N O3 | InChI=1S/C6H4ClNO3/c7-5-3 -4(8(10)11)1-2-6(5)9/h1-3 ,9H; BOFRXDMCQRTGII-UHFFFAOYSA-N |
c1cc(c(cc1N(=O)=O)Cl)O; Oc1ccc(cc1Cl)[N] (=O)=O |
2-chloranyl-4-nitro-phenol |
| 36895 | P9Q | 2 | C15 H32 N2 O4 | InChI=1S/C15H32N2O4/c16-7 -5-3-1-2-4-6-8-17-12-9-13 (19)15(21)14(20)11(12)10- 18/h11-15,17-21H,1-10,16H 2/t11-,12+,13-,14+,15+/m0 /s1; HEJOCOWXPPQFHY-XPABHHOTSA-N |
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O) CO)NCCCCCCCCN; NCCCCCCCCN[CH]1C[CH](O)[C H](O)[CH](O)[CH]1CO; C1C(C(C(C(C1O)O)O)C O)NCCCCCCCCN; NCCCCCCCCN[C@@H]1C[C@H](O) [C@@H](O)[C@H](O)[C@H]1CO |
(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
| 36896 | P9R | 1 | C25 H42 N3 O8 S | InChI=1S/C25H40N3O8S/c1-1 5(2)10-20(28-25(32)36-14- 19-12-18(19)11-16-6-4-3-5 -7-16)23(30)27-21(24(31)3 7(33,34)35)13-17-8-9-26-2 2(17)29/h9,15-21,24,31H,3 -8,10-14H2,1-2H3,(H2-2,27 ,28,30,32,33,34,35)/q-1/p +2/t17-,18-,19+,20-,21-,2 4+/m0/s1; UNYDBHQZGVQZAY-KAXVZBFOSA-P |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1 =O)[C@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[ C@@H]2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@ H]1C[C@@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H ]3CC=NC3=O)[C@H](O)[S+](O)(O)=O; CC(C)CC (C(=O)NC(CC1CC=NC1=O)C(O)[S+](=O)(O)O)NC (=O)OCC2CC2CC3CCCCC3; CC(C)C[CH](NC(=O)O C[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3C C=NC3=O)[CH](O)[S+](O)(O)=O |
[(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| 36897 | P9S | 0 | C6 H13 N O4 S | InChI=1S/C6H13NO4S/c7-5(6 (10)11)3-12-2-4(9)1-8/h4- 5,8-9H,1-3,7H2,(H,10,11)/ t4-,5+/m1/s1; GPWYBXDQHZIBPR-UHNVWZDZSA-N |
C(C(CSCC(C(=O)O)N)O)O; N[CH](CSC[CH](O)C O)C(O)=O; N[C@@H](CSC[C@H](O)CO)C(O)=O; C([C@H](CSC[C@@H](C(=O)O)N)O)O |
dihydroxypropylcysteine |
| 36898 | P9T CHEMBL4533674 ZINC000621478413 |
3 | C10 H7 F2 O5 P | InChI=1S/C10H7F2O5P/c11-6 -2-7(12)10-5(4-18(14,15)1 6)1-9(13)17-8(10)3-6/h1-3 H,4H2,(H2,14,15,16); RMYHVOFFXNNDCT-UHFFFAOYSA-N |
C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2; O [P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12; c1 c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F |
[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| 36899 | P9U | 1 | C41 H44 Cl N3 O6 | InChI=1S/C41H44ClN3O6/c42 -34-27-33(21-22-35(34)43- 38(46)32(23-28-13-5-1-6-1 4-28)24-29-15-7-2-8-16-29 )51-41(50)45-36(25-30-17- 9-3-10-18-30)39(47)44-37( 40(48)49)26-31-19-11-4-12 -20-31/h1-2,4-8,11-16,19- 22,27,30,32,36-37H,3,9-10 ,17-18,23-26H2,(H,43,46)( H,44,47)(H,45,50)(H,48,49 )/t36-,37-/m0/s1; YPHQKMBBCYVKBP-BCRBLDSWSA-N |
c1ccc(cc1)CC(Cc2ccccc2)C(=O)Nc3ccc(cc3Cl )OC(=O)NC(CC4CCCCC4)C(=O)NC(Cc5ccccc5)C( =O)O; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]( CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4 )Cc5ccccc5)c(Cl)c3; c1ccc(cc1)C[C@@H](C( =O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc( c(c3)Cl)NC(=O)C(Cc4ccccc4)Cc5ccccc5; OC( =O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)N C(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5) c(Cl)c3 |
(2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid; (2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| 36900 | P9V | 2 | C8 H17 N O3 S | InChI=1S/C8H17NO3S/c1-13- 3-2-5-7(11)8(12)6(10)4-9- 5/h5-12H,2-4H2,1H3/t5-,6- ,7+,8+/m1/s1; ZTGUKWHBLOJEPU-NGJRWZKOSA-N |
CSCCC1C(C(C(CN1)O)O)O; CSCC[CH]1NC[CH](O )[CH](O)[CH]1O; CSCC[C@H]1NC[C@@H](O)[C@ H](O)[C@H]1O; CSCC[C@@H]1[C@@H]([C@H]([C @@H](CN1)O)O)O; CSCCC1NCC(C(C1O)O)O |
(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol |
| 36901 | P9X ZINC000000000010 |
7 | C12 H10 O4 | InChI=1S/C12H10O4/c1-12(8 -5-3-2-4-6-8)10(13)7-9(16 -12)11(14)15/h2-7H,1H3,(H ,14,15)/t12-/m0/s1; DFDGRKNOFOJBAJ-LBPRGKRZSA-N |
CC1(C(=O)C=C(O1)C(=O)O)c2ccccc2; C[C@]1( OC(=CC1=O)C(O)=O)c2ccccc2; C[C@@]1(C(=O) C=C(O1)C(=O)O)c2ccccc2; C[C]1(OC(=CC1=O) C(O)=O)c2ccccc2 |
(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid; Acifran |
| 36902 | P9Y CHEMBL2285864 ZINC000016662291 |
1 | C12 H13 Cl N2 O | InChI=1S/C12H13ClN2O/c13- 11-2-4-12(5-3-11)16-9-1-7 -15-8-6-14-10-15/h2-6,8,1 0H,1,7,9H2; SKSDKBJVBWKTMH-UHFFFAOYSA-N |
c1cc(ccc1OCCCn2ccnc2)Cl; c1(ccc(cc1)Cl)O CCCn2ccnc2; Clc1ccc(OCCCn2ccnc2)cc1 |
1-[3-(4-chlorophenoxy)propyl]-1H-imidazole |
| 36903 | PA0 CHEMBL477683 |
3 | C6 H5 As O | InChI=1S/C6H5AsO/c8-7-6-4 -2-1-3-5-6/h1-5H; BQVCCPGCDUSGOE-UHFFFAOYSA-N |
c1ccc(cc1)[As]=O; O=[As]c1ccccc1 | Phenylarsine oxide; oxo(phenyl)arsane |
| 36904 | PA1 ZINC000003860469 |
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-UKFBFLRUSA-N |
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H ]1O; N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O ; C(C1C(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 (O)C(OC(O)C1N)CO |
2-amino-2-deoxy-alpha-D-glucopyranose; alpah-D-glucosamine; 2-amino-2-deoxy-alpha-D-glucose; 2-amino-2-deoxy-D-glucose; 2-amino-2-deoxy-glucose |
| 36905 | PA2 | 0 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c7-3-1 -4(8)6(10)5(9)2-3/h3-6,9- 10H,1-2,7-8H2/t3-,4+,5-,6 -/m0/s1; QOLDZWBHLDQIJR-FSIIMWSLSA-N |
C1C(CC(C(C1N)O)O)N; N[CH]1C[CH](N)[CH](O )[CH](O)C1; N[C@H]1C[C@@H](N)[C@H](O)[C@ @H](O)C1; OC1CC(N)CC(N)C1O; C1[C@@H](C[C @@H]([C@H]([C@@H]1N)O)O)N |
PAROMOMYCIN (RING 2) |
| 36906 | PA3 | 0 | C5 H10 O3 | InChI=1S/C5H10O3/c6-2-5-1 -4(7)3-8-5/h4-7H,1-3H2/t4 -,5+/m1/s1; WDMXOLOBWMBITN-UHNVWZDZSA-N |
OC[C@@H]1C[C@@H](O)CO1; C1[C@H](CO[C@@H] 1CO)O; OCC1OCC(O)C1; C1C(COC1CO)O; OC[CH ]1C[CH](O)CO1 |
PAROMOMYCIN (RING 3) |
| 36907 | PA4 | 0 | C6 H14 N2 O4 | InChI=1/C6H14N2O4/c7-1-2- 4(9)5(10)3(8)6(11)12-2/h2 -6,9-11H,1,7-8H2/t2-,3+,4 +,5+,6-/m0/s1; SQTHUUHOUPJYLK-BSQWINAVBJ |
C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N) O)O)N; NC[CH]1O[CH](O)[CH](N)[CH](O)[CH] 1O; C(C1C(C(C(C(O1)O)N)O)O)N; NC[C@@H]1O [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C( O)C(OC(O)C1N)CN |
PAROMOMYCIN (RING 4) |
| 36908 | PA5 DB03042 |
29 | C5 H11 O9 P | InChI=1S/C5H11O9P/c6-2(1- 14-15(11,12)13)3(7)4(8)5( 9)10/h2-4,6-8H,1H2,(H,9,1 0)(H2,11,12,13)/t2-,3-,4+ /m1/s1; HNECGPFIYSOYHF-JJYYJPOSSA-N |
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C( O)=O; O=P(O)(O)OCC(O)C(O)C(O)C(=O)O; C([ C@H]([C@H]([C@@H](C(=O)O)O)O)O)OP(=O)(O) O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(O )=O; C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)O |
5-PHOSPHOARABINONIC ACID |
| 36909 | PA6 DB08367 ZINC000005972939 |
7 | C9 H17 O8 P | InChI=1S/C9H17O8P/c1-2-3- 4-9(11)15-5-8(16-7-10)6-1 7-18(12,13)14/h7-8H,2-6H2 ,1H3,(H2,12,13,14)/t8-/m1 /s1; JDTMNMAQWVSSOO-MRVPVSSYSA-N |
O=P(O)(OCC(OC=O)COC(=O)CCCC)O; CCCCC(=O) OC[CH](CO[P](O)(O)=O)OC=O; CCCCC(=O)OCC( COP(=O)(O)O)OC=O; CCCCC(=O)OC[C@H](COP(= O)(O)O)OC=O; CCCCC(=O)OC[C@H](CO[P](O)(O )=O)OC=O |
(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE; PHOSPHATIDIC ACID |
| 36910 | PA7 CHEMBL1235128 |
4 | C13 H18 N6 O4 | InChI=1S/C13H18N6O4/c1-2- 3-15-12(22)9-7(20)8(21)13 (23-9)19-5-18-6-10(14)16- 4-17-11(6)19/h4-5,7-9,13, 20-21H,2-3H2,1H3,(H,15,22 )(H2,14,16,17)/t7-,8+,9-, 13+/m0/s1; UQGKLARJCHZHSS-QRIDJOKKSA-N |
CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2 cnc3c2ncnc3N)O)O; CCCNC(=O)C1C(C(C(O1)n2 cnc3c2ncnc3N)O)O; CCCNC(=O)[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(N CCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCNC (=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n cnc23 |
N-PROPYL CARBOXYAMIDO ADENOSINE |
| 36911 | PA8 | 0 | C19 H36 O8 P | InChI=1S/C19H37O8P/c1-3-5 -7-9-11-13-18(20)25-15-17 (16-26-28(22,23)24)27-19( 21)14-12-10-8-6-4-2/h17H, 3-16H2,1-2H3,(H2,22,23,24 )/p-1/t17-/m1/s1; XYSBQYUENLDGMI-QGZVFWFLSA-M |
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])O C(=O)CCCCCCC; CCCCCCCC(=O)OC[CH](CO[P](O )([O-])=O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[ C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCC; CCC CCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCC C; O=P([O-])(O)OCC(OC(=O)CCCCCCC)COC(=O) CCCCCCC |
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE |
| 36912 | PA9 ZINC000058638599 |
4 | C9 H17 N2 O7 P | InChI=1S/C9H17N2O7P/c1-6( 12)11-7(9(14)15)3-2-4-10- 8(13)5-19(16,17)18/h7H,2- 5H2,1H3,(H,10,13)(H,11,12 )(H,14,15)(H2,16,17,18)/t 7-/m0/s1; KUGZSRGMHASJIM-ZETCQYMHSA-N |
CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O; O=C (NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O; CC(=O) N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O; CC(= O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O; CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O |
N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine |
| 36913 | PAB CHEMBL542 DB02362 ZINC000000000920 |
61 | C7 H7 N O2 | InChI=1S/C7H7NO2/c8-6-3-1 -5(2-4-6)7(9)10/h1-4H,8H2 ,(H,9,10); ALYNCZNDIQEVRV-UHFFFAOYSA-N |
Nc1ccc(cc1)C(O)=O; O=C(O)c1ccc(N)cc1; c1 cc(ccc1C(=O)O)N |
4-AMINOBENZOIC ACID |
| 36914 | PAC CHEMBL1044 DB09269 ZINC000000388462 |
13 | C8 H8 O2 | InChI=1S/C8H8O2/c9-8(10)6 -7-4-2-1-3-5-7/h1-5H,6H2, (H,9,10); WLJVXDMOQOGPHL-UHFFFAOYSA-N |
c1ccc(cc1)CC(=O)O; OC(=O)Cc1ccccc1; O=C( O)Cc1ccccc1 |
2-PHENYLACETIC ACID |
| 36915 | PAD CHEMBL1235132 DB04071 ZINC000049771447 |
3 | C21 H27 N7 O14 P2 | InChI=1S/C21H27N7O14P2/c2 2-18-12-20(25-6-24-18)28( 7-26-12)21-16(32)14(30)11 (41-21)5-39-44(36,37)42-4 3(34,35)38-4-10-13(29)15( 31)17(40-10)8-2-1-3-9(27- 8)19(23)33/h1-3,6-7,10-11 ,13-17,21,29-32H,4-5H2,(H 2,23,33)(H,34,35)(H,36,37 )(H2,22,24,25)/t10-,11-,1 3-,14-,15-,16-,17+,21-/m1 /s1; LFERELMXERXKKQ-KMXXXSRASA-N |
NC(=O)c1cccc([nH+]1)[CH]2O[CH](CO[P]([O- ])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(= O)c1cccc([nH+]1)[C@@H]2O[C@H](CO[P]([O-] )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[ C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2 O; c1cc([nH+]c(c1)C(=O)N)C2C(C(C(O2)COP( =O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4n cnc5N)O)O)O)O; c1cc([nH+]c(c1)C(=O)N)[C@ H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O [P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H]( O3)n4cnc5c4ncnc5N)O)O)O)O |
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE; CPAD |
| 36916 | PAE CHEMBL50300 DB02823 ZINC000003869741 |
92 | C2 H5 O5 P | InChI=1S/C2H5O5P/c3-2(4)1 -8(5,6)7/h1H2,(H,3,4)(H2, 5,6,7); XUYJLQHKOGNDPB-UHFFFAOYSA-N |
C(C(=O)O)P(=O)(O)O; O=C(O)CP(=O)(O)O; OC (=O)C[P](O)(O)=O |
PHOSPHONOACETIC ACID |
| 36917 | PAF DB01930 |
20 | C6 H11 O4 | InChI=1S/C6H12O4/c1-6(2,3 -7)4(8)5(9)10/h4,7-8H,3H2 ,1-2H3,(H,9,10)/p-1/t4-/m 0/s1; OTOIIPJYVQJATP-BYPYZUCNSA-M |
CC(C)(CO)[CH](O)C([O-])=O; CC(C)(CO)C(C( =O)[O-])O; CC(C)(CO)[C@H](C(=O)[O-])O; C C(C)(CO)[C@@H](O)C([O-])=O; O=C([O-])C(O )C(C)(C)CO |
PANTOATE; 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE |
| 36918 | PAG DB01709 |
0 | C3 H7 O7 P | InChI=1/C3H7O7P/c4-1-2(3( 5)6)10-11(7,8)9/h2,4H,1H2 ,(H,5,6)(H2,7,8,9)/t2-/m1 /s1/f/h5,7-8H; GXIURPTVHJPJLF-SFISFHFCDD |
C(C(C(=O)O)OP(=O)(O)O)O; O=P(O)(O)OC(C(= O)O)CO; C([C@H](C(=O)O)OP(=O)(O)O)O; OC[ C@@H](O[P](O)(O)=O)C(O)=O; OC[CH](O[P](O )(O)=O)C(O)=O |
2-PHOSPHO-D-GLYCERIC ACID |
| 36919 | PAH CHEMBL328944 DB03645 ZINC000005828202 |
11 | C2 H6 N O5 P | InChI=1S/C2H6NO5P/c4-2(3- 5)1-9(6,7)8/h5H,1H2,(H,3, 4)(H2,6,7,8); LDKRAXXVBWHMRH-UHFFFAOYSA-N |
O=C(NO)CP(=O)(O)O; ONC(=O)C[P](O)(O)=O; C(C(=O)NO)P(=O)(O)O |
PHOSPHONOACETOHYDROXAMIC ACID |
| 36920 | PAI DB02433 ZINC000033821456 |
3 | C9 H23 N O13 P2 | InChI=1S/C9H23NO13P2/c11- 5(1-10(2-7(13)14)4-24(17, 18)19)8(15)9(16)6(12)3-23 -25(20,21)22/h5-9,11-16H, 1-4H2,(H2,17,18,19)(H2,20 ,21,22)/t5-,6-,8-,9-/m1/s 1; ATILYNKCRYHYEP-SQEXRHODSA-N |
OC(O)CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H] (O)CO[P](O)(O)=O)C[P](O)(O)=O; C([C@H]([ C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[ N@](CC(O)O)CP(=O)(O)O; O=P(O)(O)OCC(O)C( O)C(O)C(O)CN(CC(O)O)CP(=O)(O)O; C(C(C(C( C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O) O; OC(O)CN(C[CH](O)[CH](O)[CH](O)[CH](O) CO[P](O)(O)=O)C[P](O)(O)=O |
{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID |
| 36921 | PAJ DB02694 ZINC000015779814 |
6 | C16 H24 N5 O10 P | InChI=1S/C16H24N5O10P/c1- 16(2,4-22)11(25)15(26)31- 32(27,28)29-3-7-9(23)10(2 4)14(30-7)21-6-20-8-12(17 )18-5-19-13(8)21/h5-7,9-1 1,14,22-25H,3-4H2,1-2H3,( H,27,28)(H2,17,18,19)/t7- ,9-,10-,11+,14-/m1/s1; GDPVENOGSVMRJL-FSRKKXLISA-N |
CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H] 1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O) O)O; CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[ CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 ; O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C (O)C3O)C(O)C(C)(C)CO; CC(C)(CO)[C@@H](O) C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O )[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)(CO)C(C (=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N )O)O)O |
PANTOYL ADENYLATE |
| 36922 | PAK CHEMBL299756 ZINC000001863090 |
0 | C17 H11 N3 O | InChI=1S/C17H11N3O/c18-9- 10-5-6-15-12(7-10)13-8-16 (21)19-14-4-2-1-3-11(14)1 7(13)20-15/h1-7,20H,8H2,( H,19,21); LBVIZFWUIQSZHP-UHFFFAOYSA-N |
N#Cc4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4; O=C 1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1; c1c cc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2 |
9-CYANO PAULLONE |
| 36923 | PAL CHEMBL504802 DB03459 ZINC000001563934 |
94 | C6 H10 N O8 P | InChI=1S/C6H10NO8P/c8-4(2 -16(13,14)15)7-3(6(11)12) 1-5(9)10/h3H,1-2H2,(H,7,8 )(H,9,10)(H,11,12)(H2,13, 14,15)/t3-/m0/s1; ZZKNRXZVGOYGJT-VKHMYHEASA-N |
OC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O; O C(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O; O =C(NC(C(=O)O)CC(=O)O)CP(=O)(O)O; C(C(C(= O)O)NC(=O)CP(=O)(O)O)C(=O)O; C([C@@H](C( =O)O)NC(=O)CP(=O)(O)O)C(=O)O |
N-(PHOSPHONACETYL)-L-ASPARTIC ACID |
| 36924 | PAM CHEMBL453509 DB04257 ZINC000008221009 |
24 | C16 H30 O2 | InChI=1S/C16H30O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16(17)18/h7-8H,2-6,9 -15H2,1H3,(H,17,18)/b8-7-; SECPZKHBENQXJG-FPLPWBNLSA-N |
CCCCCC\C=C/CCCCCCCC(=O)O; O=C(O)CCCCCCC\ C=C/CCCCCC; CCCCCCC=CCCCCCCCC(O)=O; CCCC CCC=CCCCCCCCC(=O)O; CCCCCC\C=C/CCCCCCCC( O)=O |
PALMITOLEIC ACID |
| 36925 | PAN CHEMBL1235136 DB02093 ZINC000005830355 |
4 | C5 H12 N O9 P | InChI=1S/C5H12NO9P/c7-2(1 -15-16(12,13)14)3(8)4(9)5 (10)6-11/h2-4,7-9,11H,1H2 ,(H,6,10)(H2,12,13,14)/t2 -,3-,4+/m1/s1; OHQFMJPEBPCIEQ-JJYYJPOSSA-N |
ONC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)= O; ONC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P] (O)(O)=O; O=P(O)(O)OCC(O)C(O)C(O)C(=O)NO ; C(C(C(C(C(=O)NO)O)O)O)OP(=O)(O)O; C([C @H]([C@H]([C@@H](C(=O)NO)O)O)O)OP(=O)(O) O |
5-PHOSPHO-D-ARABINOHYDROXAMIC ACID |
| 36926 | PAO CHEMBL1160567 DB02011 |
23 | C7 H15 N2 O6 P | InChI=1S/C7H15N2O6P/c8-5( 7(11)12)2-1-3-9-6(10)4-16 (13,14)15/h5H,1-4,8H2,(H, 9,10)(H,11,12)(H2,13,14,1 5)/t5-/m0/s1; FCIHAQFHXJOLIF-YFKPBYRVSA-N |
N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O; C(C[ C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O; C(CC(C (=O)O)N)CNC(=O)CP(=O)(O)O; N[C@@H](CCCNC (=O)C[P](O)(O)=O)C(O)=O; O=C(NCCCC(C(=O) O)N)CP(=O)(O)O |
N-(PHOSPHONOACETYL)-L-ORNITHINE |
| 36927 | PAP DB01842 ZINC000013527438 |
19 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-6(16)7(27-29(17,18) 19)4(26-10)1-25-31(23,24) 28-30(20,21)22/h2-4,6-7,1 0,16H,1H2,(H,23,24)(H2,11 ,12,13)(H2,17,18,19)(H2,2 0,21,22)/t4-,6-,7-,10-/m1 /s1; GBBWIZKLHXYJOA-KQYNXXCUSA-N |
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12) N)C(O)C3OP(=O)(O)O; Nc1ncnc2n(cnc12)[CH] 3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P ](O)(O)=O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)OP(= O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O[P]( O)(O)=O)[C@H]3O |
3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE |
| 36928 | PAQ DB01634 ZINC000006080317 |
0 | C14 H16 N4 O4 | InChI=1S/C14H16N4O4/c15-9 (14(21)22)5-8-6-10(12(20) 7-11(8)19)17-18-13-3-1-2- 4-16-13/h1-4,6-9,17,20H,5 ,15H2,(H,16,18)(H,21,22)/ t8-,9+/m1/s1; AZUQIXJQZOMXAS-BDAKNGLRSA-N |
c1ccnc(c1)NNC2=CC(C(=O)C=C2O)CC(C(=O)O)N ; N[CH](C[CH]1C=C(NNc2ccccn2)C(=CC1=O)O) C(O)=O; N[C@@H](C[C@@H]1C=C(NNc2ccccn2)C (=CC1=O)O)C(O)=O; c1ccnc(c1)NNC2=CC(C(=O )C=C2O)C[C@@H](C(=O)O)N; O=C(O)C(N)CC2C= C(NNc1ncccc1)C(O)=CC2=O |
2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE |
| 36929 | PAR CHEMBL370143 DB01421 ZINC000060183170 |
36 | C23 H45 N5 O14 | InChI=1S/C23H45N5O14/c24- 2-7-13(32)15(34)10(27)21( 37-7)41-19-9(4-30)39-23(1 7(19)36)42-20-12(31)5(25) 1-6(26)18(20)40-22-11(28) 16(35)14(33)8(3-29)38-22/ h5-23,29-36H,1-4,24-28H2/ t5-,6+,7+,8-,9-,10-,11-,1 2+,13-,14-,15-,16-,17-,18 -,19-,20-,21-,22-,23+/m1/ s1; UOZODPSAJZTQNH-LSWIJEOBSA-N |
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@ @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O) N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@ H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O) N)O)O)N; NC[CH]1O[CH](O[CH]2[CH](O)[CH]( O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH ]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[C H](N)[CH](O)[CH]1O; C1C(C(C(C(C1N)OC2C(C (C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C (C(O4)CN)O)O)N)O)O)N; NC[C@@H]1O[C@H](O[ C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3 [C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O [C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H]( N)[C@@H](O)[C@@H]1O; O(C2C(OC1OC(CO)C(O) C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O )C(O)C3N)C4O)CO |
PAROMOMYCIN; PAROMOMYCIN I; AMMINOSIDIN; CATENULIN; CRESTOMYCIN; MONOMYCIN A; NEOMYCIN E |
| 36930 | PAS DB01857 |
0 | C4 H8 N O7 P | InChI=1/C4H8NO7P/c5-2(4(7 )8)1-3(6)12-13(9,10)11/h2 H,1,5H2,(H,7,8)(H2,9,10,1 1)/t2-/m0/s1/f/h7,9-10H; IXZNKTPIYKDIGG-ANURBJKSDQ |
C(C(C(=O)O)N)C(=O)OP(=O)(O)O; N[CH](CC(= O)O[P](O)(O)=O)C(O)=O; O=C(OP(=O)(O)O)CC (C(=O)O)N; N[C@@H](CC(=O)O[P](O)(O)=O)C( O)=O; C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O |
2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID; PHOSPHORYLATED ASPARTATE |
| 36931 | PAT | 0 | C11 H13 N2 O5 P | InChI=1S/C11H13N2O5P/c12- 11(10(14)15,19(16,17)18)5 -7-6-13-9-4-2-1-3-8(7)9/h 1-4,6,13H,5,12H2,(H,14,15 )(H2,16,17,18); QNAXJEGUCRQKDR-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)(N)P(=O)(O )O; O=C(O)C(N)(P(=O)(O)O)Cc2c1ccccc1nc2; N[C](Cc1c[nH]c2ccccc12)(C(O)=O)[P](O)(O )=O; N[C@@](Cc1c[nH]c2ccccc12)(C(O)=O)[P ](O)(O)=O; c1ccc2c(c1)c(c[nH]2)C[C@@](C( =O)O)(N)P(=O)(O)O |
ALPHA-PHOSPHONO-TRYPTOPHAN |
| 36932 | PAU CHEMBL1594 DB01783 ZINC000005356910 |
49 | C9 H17 N O5 | InChI=1S/C9H17NO5/c1-9(2, 5-11)7(14)8(15)10-4-3-6(1 2)13/h7,11,14H,3-5H2,1-2H 3,(H,10,15)(H,12,13)/t7-/ m0/s1; GHOKWGTUZJEAQD-ZETCQYMHSA-N |
CC(C)(CO)C(C(=O)NCCC(=O)O)O; CC(C)(CO)[C H](O)C(=O)NCCC(O)=O; CC(C)(CO)[C@@H](O)C (=O)NCCC(O)=O; CC(C)(CO)[C@H](C(=O)NCCC( =O)O)O; O=C(NCCC(=O)O)C(O)C(C)(C)CO |
PANTOTHENOIC ACID; N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE |
| 36933 | PAV CHEMBL1235140 DB04346 |
10 | C5 H10 O5 | InChI=1S/C5H10O5/c1-4(7)5 (8,9)3(6)2-10-4/h3,6-9H,2 H2,1H3/t3-,4+/m0/s1; BVIYGXUQVXBHQS-IUYQGCFVSA-N |
C[C@@]1(C([C@H](CO1)O)(O)O)O; C[C]1(O)OC [CH](O)C1(O)O; C[C@@]1(O)OC[C@H](O)C1(O) O; OC1(O)C(O)(OCC1O)C; CC1(C(C(CO1)O)(O) O)O |
(2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran |
| 36934 | PAW CHEMBL138297 ZINC000019363537 |
0 | C8 H23 N5 | InChI=1S/C8H23N5/c9-1-3-1 1-5-7-13-8-6-12-4-2-10/h1 1-13H,1-10H2; FAGUFWYHJQFNRV-UHFFFAOYSA-N |
C(CNCCNCCNCCN)N; NCCNCCNCCNCCN | N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHANE-1,2-DIAMINE; N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE-1,2-DIAMINE |
| 36935 | PAX | 2 | C20 H27 N7 O20 P4 | InChI=1S/C20H29N7O20P4/c1 -8-3-26(20(30)25-18(8)29) 12-2-9(10(43-12)4-41-48(3 1,32)33)45-51(39,40)47-50 (37,38)42-5-11-15(46-49(3 4,35)36)14(28)19(44-11)27 -7-24-13-16(21)22-6-23-17 (13)27/h3,6-7,9-12,14-15, 19,28H,2,4-5H2,1H3,(H,37, 38)(H,39,40)(H2,21,22,23) (H,25,29,30)(H2,31,32,33) (H2,34,35,36)/p-2/t9-,10+ ,11+,12+,14+,15+,19+/m0/s 1; DQGQNMNTNSHMMC-SLFMBYJQSA-L |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O) OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4c nc5c4ncnc5N)O)OP(=O)(O)O; CC1=CN([CH]2C[ CH](O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O [CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N) ncnc45)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O 2)COP(=O)(O)O)O[P@@](=O)([O-])O[P@@](=O) ([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c nc5c4ncnc5N)O)OP(=O)(O)O; CC1=CN([C@H]2C [C@H](O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H ]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4c nc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C( =O)NC1=O |
5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-PHOSPHATE |
| 36936 | PAY DB08368 ZINC000016052584 |
2 | C12 H18 O8 | InChI=1S/C12H18O8/c1-6(10 (15)16)4-8(12(19)20)5-7(1 1(17)18)2-3-9(13)14/h6-8H ,2-5H2,1H3,(H,13,14)(H,15 ,16)(H,17,18)(H,19,20)/t6 -,7+,8+/m0/s1; UEYGDIASMOPQFG-XLPZGREQSA-N |
CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O; C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O )C(O)=O; C[C@@H](C[C@H](C[C@@H](CCC(O)=O )C(O)=O)C(O)=O)C(O)=O; O=C(O)C(C)CC(C(=O )O)CC(C(=O)O)CCC(=O)O; C[C@@H](C[C@H](C[ C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
OCTANE-1,3,5,7-TETRACARBOXYLIC ACID; (3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID |
| 36937 | PAZ CHEMBL1235143 DB16966 ZINC000001529671 |
17 | C9 H18 N O8 P | InChI=1S/C9H18NO8P/c1-9(2 ,5-18-19(15,16)17)7(13)8( 14)10-4-3-6(11)12/h7,13H, 3-5H2,1-2H3,(H,10,14)(H,1 1,12)(H2,15,16,17)/t7-/m0 /s1; XHFVGHPGDLDEQO-ZETCQYMHSA-N |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O ; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)= O; O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC( O)=O |
N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine |
| 36938 | PB | 35 | Pb | InChI=1S/Pb/q+2; RVPVRDXYQKGNMQ-UHFFFAOYSA-N |
[Pb++]; valence; [Pb+2] | LEAD (II) ION |
| 36939 | PB0 CHEMBL1915990 ZINC000082140785 |
4 | C36 H50 F2 N4 O5 | InChI=1S/C36H50F2N4O5/c1- 5-15-47-29-20-30(39-22-29 )33(44)31(18-26-16-27(37) 19-28(38)17-26)40-34(45)3 2(12-11-25-9-7-6-8-10-25) 42-14-13-36(35(42)46,21-2 3(2)3)41-24(4)43/h6-10,16 -17,19,23,29-33,39,44H,5, 11-15,18,20-22H2,1-4H3,(H ,40,45)(H,41,43)/t29-,30- ,31+,32+,33-,36+/m1/s1; LPZOLMFQGUDKQH-ZXWXCOCLSA-N |
CCCO[C@@H]1C[C@@H](NC1)[C@H]([C@H](Cc2cc (cc(c2)F)F)NC(=O)[C@H](CCc3ccccc3)N4CC[C @@](C4=O)(CC(C)C)NC(=O)C)O; Fc1cc(cc(F)c 1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C) C)CCc3ccccc3)C(O)C4NCC(OCCC)C4; CCCO[C@H ]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F )c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC( C)C)(NC(C)=O)C4=O; CCCOC1CC(NC1)C(C(Cc2c c(cc(c2)F)F)NC(=O)C(CCc3ccccc3)N4CCC(C4= O)(CC(C)C)NC(=O)C)O; CCCO[CH]1CN[CH](C1) [CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)[CH](C Cc3ccccc3)N4CC[C](CC(C)C)(NC(C)=O)C4=O |
(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide |
| 36940 | PB1 DB02878 ZINC000012502763 |
1 | C10 H20 N2 O4 | InChI=1S/C10H20N2O4/c11-4 -3-7(5-10(15)16)8(6-12)1- 2-9(13)14/h7-8H,1-6,11-12 H2,(H,13,14)(H,15,16)/t7- ,8-/m1/s1; QMRGRIXXWLVLTR-HTQZYQBOSA-N |
NCC[CH](CC(O)=O)[CH](CN)CCC(O)=O; NCC[C@ H](CC(O)=O)[C@@H](CN)CCC(O)=O; C(CC(=O)O )C(CN)C(CCN)CC(=O)O; O=C(O)CCC(CN)C(CCN) CC(=O)O; C(CC(=O)O)[C@H](CN)[C@H](CCN)CC (=O)O |
3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID |
| 36941 | PB2 CHEMBL1235146 DB08369 ZINC000053683112 |
22 | C16 H14 N2 | InChI=1S/C16H14N2/c1-2-4- 15(5-3-1)16-8-6-14(7-9-16 )12-18-11-10-17-13-18/h1- 11,13H,12H2; DLYMRVCQTVOYEW-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2)Cn3ccnc3; n1ccn(c1)C c3ccc(c2ccccc2)cc3; C(n1ccnc1)c2ccc(cc2) c3ccccc3 |
1-(biphenyl-4-ylmethyl)-1H-imidazole |
| 36942 | PB3 CHEMBL511942 DB04759 |
2 | C22 H22 N4 O2 | InChI=1S/C22H22N4O2/c1-15 -5-3-7-17(9-15)12-23-21(2 7)19-11-20(26-14-25-19)22 (28)24-13-18-8-4-6-16(2)1 0-18/h3-11,14H,12-13H2,1- 2H3,(H,23,27)(H,24,28); GTBUZLPQANSGGE-UHFFFAOYSA-N |
O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3ccc c(c3)C; Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NC c3cccc(C)c3)c1; Cc1cccc(c1)CNC(=O)c2cc(n cn2)C(=O)NCc3cccc(c3)C |
N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE; PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) |
| 36943 | PB4 CHEMBL514794 DB04760 ZINC000012504498 |
2 | C22 H20 F2 N4 O2 | InChI=1S/C22H20F2N4O2/c1- 13-7-15(3-5-17(13)23)10-2 5-21(29)19-9-20(28-12-27- 19)22(30)26-11-16-4-6-18( 24)14(2)8-16/h3-9,12H,10- 11H2,1-2H3,(H,25,29)(H,26 ,30); PYFRREJCFXFNRR-UHFFFAOYSA-N |
Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c( C)c3)ccc1F; Cc1cc(ccc1F)CNC(=O)c2cc(ncn2 )C(=O)NCc3ccc(c(c3)C)F; O=C(c2ncnc(C(=O) NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C |
N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE; PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) |
| 36944 | PB5 CHEMBL468900 DB04761 ZINC000012504499 |
2 | C18 H16 N6 O2 | InChI=1S/C18H16N6O2/c25-1 7(21-10-13-3-1-5-19-8-13) 15-7-16(24-12-23-15)18(26 )22-11-14-4-2-6-20-9-14/h 1-9,12H,10-11H2,(H,21,25) (H,22,26); NHPBWKYFMTXWAA-UHFFFAOYSA-N |
O=C(c2ncnc(C(=O)NCc1cccnc1)c2)NCc3cccnc3 ; c1cc(cnc1)CNC(=O)c2cc(ncn2)C(=O)NCc3cc cnc3; O=C(NCc1cccnc1)c2cc(ncn2)C(=O)NCc3 cccnc3 |
N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE; PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] |
| 36945 | PB6 ZINC000058633288 |
1 | C11 H18 N O6 P2 | InChI=1S/C11H17NO6P2/c1-2 -3-5-10-6-4-7-12(8-10)9-1 1(19(13,14)15)20(16,17)18 /h3-8,11H,2,9H2,1H3,(H3-, 13,14,15,16,17,18)/p+1/b5 -3+; QYIWBGUVYSKCTG-HWKANZROSA-O |
CCC=Cc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O ; O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/C C)c1; CC/C=C/c1ccc[n+](c1)CC(P(=O)(O)O)P (=O)(O)O; CC/C=C/c1ccc[n+](CC([P](O)(O)= O)[P](O)(O)=O)c1; CCC=Cc1ccc[n+](CC([P]( O)(O)=O)[P](O)(O)=O)c1 |
3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium |
| 36946 | PB7 ZINC000073161310 |
2 | C38 H50 N4 O5 | InChI=1S/C38H50N4O5/c1-5- 27(2)38(41-28(3)43)21-22- 42(37(38)46)34(20-19-29-1 3-8-6-9-14-29)36(45)40-33 (24-30-15-10-7-11-16-30)3 5(44)26-39-25-31-17-12-18 -32(23-31)47-4/h6-18,23,2 7,33-35,39,44H,5,19-22,24 -26H2,1-4H3,(H,40,45)(H,4 1,43)/t27-,33-,34-,35+,38 -/m0/s1; SMPAHDBHYSCFQF-SXXDCNOLSA-N |
CC[CH](C)[C]1(CCN([CH](CCc2ccccc2)C(=O)N [CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4)C1 =O)NC(C)=O; O=C(NC(Cc1ccccc1)C(O)CNCc2cc cc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC) CCc4ccccc4; CC[C@H](C)[C@]1(CCN([C@@H](C Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O )CNCc4cccc(OC)c4)C1=O)NC(C)=O; CC[C@H](C )[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N [C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC) O)NC(=O)C; CCC(C)C1(CCN(C1=O)C(CCc2ccccc 2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O) NC(=O)C |
(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide |
| 36947 | PB8 CHEMBL1915985 ZINC000082136664 |
4 | C38 H46 F2 N4 O4 | InChI=1S/C38H46F2N4O4/c1- 24(2)22-38(43-25(3)45)15- 16-44(37(38)48)34(14-13-2 6-9-5-4-6-10-26)36(47)42- 33(19-27-17-30(39)21-31(4 0)18-27)35(46)32-20-28-11 -7-8-12-29(28)23-41-32/h4 -12,17-18,21,24,32-35,41, 46H,13-16,19-20,22-23H2,1 -3H3,(H,42,47)(H,43,45)/t 32-,33+,34+,35-,38+/m1/s1; JJJDOYFRIVNWHV-WUCUQKTKSA-N |
CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N [C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4Cc5 ccccc5CN4)C1=O)NC(C)=O; CC(C)C[C@]1(CCN( C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3c c(cc(c3)F)F)[C@@H]([C@H]4Cc5ccccc5CN4)O) NC(=O)C; CC(C)CC1(CCN(C1=O)C(CCc2ccccc2) C(=O)NC(Cc3cc(cc(c3)F)F)C(C4Cc5ccccc5CN4 )O)NC(=O)C; CC(C)C[C]1(CCN([CH](CCc2cccc c2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH ]4Cc5ccccc5CN4)C1=O)NC(C)=O; Fc1cc(cc(F) c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C )C)CCc3ccccc3)C(O)C5NCc4ccccc4C5 |
(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide |
| 36948 | PB9 ZINC000016052492 |
1 | C28 H33 N7 O4 S | InChI=1S/C28H33N7O4S/c1-3 2-20-30-16-25(32)19-34-18 -24(14-23-13-22(15-29)6-7 -26(23)34)35(40(37,38)27- 5-3-4-10-31-27)17-21-8-11 -33(12-9-21)28(36)39-2/h3 -7,10,13,16,20-21,24H,8-9 ,11-12,14,17-19H2,1-2H3/t 24-/m0/s1; BRIVIXLMMUIBJY-DEOSSOPVSA-N |
COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C) c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5; O=C (OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3) Cc4cncn4C)S(=O)(=O)c5ncccc5; COC(=O)N1CC C(CC1)CN([CH]2CN(Cc3cncn3C)c4ccc(cc4C2)C #N)[S](=O)(=O)c5ccccn5; Cn1cncc1CN2CC(Cc 3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O) (=O)c5ccccn5; Cn1cncc1CN2C[C@H](Cc3c2ccc (c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5 ccccn5 |
methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate |
| 36949 | PBA CHEMBL20461 DB01963 ZINC000169745352 |
2 | C8 H11 B O2 | InChI=1S/C8H11BO2/c10-9(1 1)7-6-8-4-2-1-3-5-8/h1-5, 10-11H,6-7H2; VPRUMANMDWQMNF-UHFFFAOYSA-N |
OB(O)CCc1ccccc1; B(CCc1ccccc1)(O)O | PHENYLETHANE BORONIC ACID |
| 36950 | PBB DB08370 |
0 | C10 H12 Br N O2 S | InChI=1S/C10H12BrNO2S/c11 -8-3-1-7(2-4-8)5-15-6-9(1 2)10(13)14/h1-4,9H,5-6,12 H2,(H,13,14)/t9-/m0/s1; QZGWXEMBSFZEBK-VIFPVBQESA-N |
c1cc(ccc1CSCC(C(=O)O)N)Br; c1cc(ccc1CSC[ C@@H](C(=O)O)N)Br; N[CH](CSCc1ccc(Br)cc1 )C(O)=O; N[C@@H](CSCc1ccc(Br)cc1)C(O)=O; Brc1ccc(cc1)CSCC(C(=O)O)N |
S-(4-BROMOBENZYL)CYSTEINE |
| 36951 | PBC CHEMBL21485 DB01795 ZINC000169743014 |
14 | C6 H7 B O2 | InChI=1S/C6H7BO2/c8-7(9)6 -4-2-1-3-5-6/h1-5,8-9H; HXITXNWTGFUOAU-UHFFFAOYSA-N |
B(c1ccccc1)(O)O; OB(O)c1ccccc1 | PHENYL BORONIC ACID |
| 36952 | PBD CHEMBL201747 ZINC000013679617 |
21 | C15 H20 N4 O2 S | InChI=1S/C15H20N4O2S/c1-2 0-13-5-4-12(10-14(13)21-2 )18-15(22)17-6-3-8-19-9-7 -16-11-19/h4-5,7,9-11H,3, 6,8H2,1-2H3,(H2,17,18,22); FZQXMGLQANXZRP-UHFFFAOYSA-N |
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC; S=C(NCC Cn1ccnc1)Nc2ccc(OC)c(OC)c2; COc1ccc(cc1O C)NC(=S)NCCCn2ccnc2 |
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea |
| 36953 | PBE ZINC000002528042 |
8 | C7 H14 N O2 | InChI=1S/C7H13NO2/c1-8(2) 5-3-4-6(8)7(9)10/h6H,3-5H 2,1-2H3/p+1/t6-/m0/s1; CMUNUTVVOOHQPW-LURJTMIESA-O |
C[N+]1(CCCC1C(=O)O)C; O=C(O)C1[N+](C)(C) CCC1; C[N+]1(C)CCC[C@H]1C(O)=O; C[N+]1(C CC[C@H]1C(=O)O)C; C[N+]1(C)CCC[CH]1C(O)= O |
1,1-DIMETHYL-PROLINIUM; PROLINE BETAINE |
| 36954 | PBF DB08371 ZINC000002561082 |
1 | C16 H15 N O3 | InChI=1S/C16H15NO3/c17-14 (16(19)20)10-11-6-8-13(9- 7-11)15(18)12-4-2-1-3-5-1 2/h1-9,14H,10,17H2,(H,19, 20)/t14-/m0/s1; TVIDEEHSOPHZBR-AWEZNQCLSA-N |
c1ccc(cc1)C(=O)c2ccc(cc2)C[C@@H](C(=O)O) N; N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(O) =O; O=C(O)C(N)Cc1ccc(cc1)C(=O)c2ccccc2; c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N; N[ CH](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O |
PARA-(BENZOYL)-PHENYLALANINE |
| 36955 | PBG CHEMBL1235151 DB02272 ZINC000000056609 |
11 | C10 H14 N2 O4 | InChI=1S/C10H14N2O4/c11-4 -8-7(3-10(15)16)6(5-12-8) 1-2-9(13)14/h5,12H,1-4,11 H2,(H,13,14)(H,15,16); QSHWIQZFGQKFMA-UHFFFAOYSA-N |
c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O; O=C(O )CCc1c(c(nc1)CN)CC(=O)O; NCc1[nH]cc(CCC( O)=O)c1CC(O)=O |
3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID; 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; PORPHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROLE-3-PROPANOIC ACID |
| 36956 | PBH ZINC000058638368 |
0 | C34 H40 N6 O4 | InChI=1S/C34H40N6O4/c1-38 -13-15-39(16-14-38)24-8-1 1-28-30(19-24)37-33(36-28 )23-6-9-26(10-7-23)43-17- 4-18-44-32-21-29-27(20-31 (32)42-2)34(41)40-12-3-5- 25(40)22-35-29/h6-11,19-2 1,25,35H,3-5,12-18,22H2,1 -2H3,(H,36,37)/t25-/m0/s1; FHYBNKKZFOFFND-VWLOTQADSA-N |
COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCOc4ccc( cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7; COc1c c2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4) c5[nH]c6cc(ccc6n5)N7CCN(C)CC7; CN1CCN(CC 1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5c c6c(cc5OC)C(=O)N7CCCC7CN6; CN1CCN(CC1)c2 ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c( cc5OC)C(=O)N7CCC[C@H]7CN6 |
(11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one |
| 36957 | PBI DB02275 ZINC000005975835 |
0 | C13 H15 N3 O3 | InChI=1S/C13H15N3O3/c14-8 -12-15-11(13(19)16(12)5-6 -17)7-9-1-3-10(18)4-2-9/h 1-4,6,9,11H,5,7-8,14H2/t1 1-/m0/s1; MONOYMGQJZJGBR-NSHDSACASA-N |
NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O ; C1=CC(=O)C=CC1CC2C(=O)N(C(=N2)CN)CC=O; O=C1C=CC(C=C1)CC2N=C(N(C2=O)CC=O)CN; NC C1=N[CH](CC2C=CC(=O)C=C2)C(=O)N1CC=O |
[2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE |
| 36958 | PBK | 0 | C22 H36 N5 O8 P | InChI=1S/C22H36N5O8P/c1-2 -3-4-5-6-7-8-9-10-11-16(2 8)35-36(31,32)33-12-15-18 (29)19(30)22(34-15)27-14- 26-17-20(23)24-13-25-21(1 7)27/h13-15,18-19,22,29-3 0H,2-12H2,1H3,(H,31,32)(H 2,23,24,25)/t15-,18-,19-, 22-/m1/s1; IKBWVSPLSBIYSK-CIVUBGFFSA-N |
CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]( [CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCCC CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C @@H](O1)n2cnc3c2ncnc3N)O)O; P(OC(=O)CCCC CCCCCCC)(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(O )C3O; CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H] 1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2 3; CCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1 )n2cnc3c2ncnc3N)O)O |
5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine |
| 36959 | PBL ZINC000064754859 |
0 | C5 H12 O4 | InChI=1S/C5H12O4/c1-4(6,7 )3-5(2,8)9/h6-9H,3H2,1-2H 3; VNRDADQWVXLHCQ-UHFFFAOYSA-N |
CC(O)(O)CC(C)(O)O; OC(O)(C)CC(O)(O)C; CC (CC(C)(O)O)(O)O |
pentane-2,2,4,4-tetrol |
| 36960 | PBM | 0 | C3 H9 Pb | InChI=1S/3CH3.Pb/h3*1H3;/ q;;;+1; SNBFOEGVGALPSE-UHFFFAOYSA-N |
[Pb+](C)(C)C; C[Pb+](C)C | TRIMETHYL LEAD ION |
| 36961 | PBN CHEMBL79512 DB04311 ZINC000002567989 |
2 | C10 H15 N | InChI=1S/C10H15N/c11-9-5- 4-8-10-6-2-1-3-7-10/h1-3, 6-7H,4-5,8-9,11H2; AGNFWIZBEATIAK-UHFFFAOYSA-N |
c1ccc(cc1)CCCCN; c1ccccc1CCCCN; NCCCCc1c cccc1 |
4-PHENYLBUTYLAMINE |
| 36962 | PBO ZINC000005972858 |
1 | C9 H11 N O | InChI=1S/C9H11NO/c1-2-4-9 (11)8-5-3-6-10-7-8/h3,5-7 H,2,4H2,1H3; JORUAYHMUWRFNM-UHFFFAOYSA-N |
CCCC(=O)c1cccnc1; O=C(c1cccnc1)CCC | 1-PYRIDIN-3-YLBUTAN-1-ONE |
| 36963 | PBP CHEMBL142826 ZINC000000028146 |
9 | C8 H6 Br2 O | InChI=1S/C8H6Br2O/c9-5-8( 11)6-1-3-7(10)4-2-6/h1-4H ,5H2; FKJSFKCZZIXQIP-UHFFFAOYSA-N |
BrCC(=O)c1ccc(Br)cc1; c1cc(ccc1C(=O)CBr) Br; C(C(c1ccc(cc1)Br)=O)Br |
p-Bromophenacyl bromide |
| 36964 | PBQ CHEMBL1235156 |
2 | C10 H4 Br5 N O | InChI=1S/C10H4Br5NO/c11-3 -1-4(9(17)5(12)2-3)8-6(13 )7(14)10(15)16-8/h1-2,16- 17H; LXMNWKJHYOZUQL-UHFFFAOYSA-N |
c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)B r; Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br ; Brc2c(c1cc(Br)cc(Br)c1O)nc(Br)c2Br |
PENTABROMOPSEUDILIN |
| 36965 | PBR CHEMBL1235157 DB03167 ZINC000001687157 |
2 | C6 H Br5 O | InChI=1S/C6HBr5O/c7-1-2(8 )4(10)6(12)5(11)3(1)9/h12 H; SVHOVVJFOWGYJO-UHFFFAOYSA-N |
c1(c(c(c(c(c1Br)Br)Br)Br)Br)O; Oc1c(Br)c (Br)c(Br)c(Br)c1Br; Brc1c(O)c(Br)c(Br)c( Br)c1Br |
PENTABROMOPHENOL |
| 36966 | PBS CHEMBL259100 ZINC000043617397 |
5 | C32 H63 N O9 | InChI=1S/C32H63NO9/c1-3-5 -7-9-10-11-12-13-14-15-17 -18-20-25(35)28(37)24(33- 27(36)21-19-16-8-6-4-2)23 -41-32-31(40)30(39)29(38) 26(22-34)42-32/h24-26,28- 32,34-35,37-40H,3-23H2,1- 2H3,(H,33,36)/t24-,25+,26 +,28-,29-,30-,31+,32-/m0/ s1; PFXOKSFCNLTBGK-YFWOXBOYSA-N |
CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O) O)O)NC(=O)CCCCCCC)O)O; CCCCCCCCCCCCCC[C@ @H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[ C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC; CC CCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[ C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(= O)CCCCCCC)O)O; CCCCCCCCCCCCCC[CH](O)[CH] (O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[C H]1O)NC(=O)CCCCCCC; O=C(NC(COC1OC(C(O)C( O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCC |
(2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL |
| 36967 | PBT | 0 | C10 H17 N2 O8 P | InChI=1S/C10H17N2O8P/c1-5 -3-12(10(15)11-9(5)14)8-2 -6(13)7(20-8)4-19-21(16,1 7)18/h5-8,13H,2-4H2,1H3,( H,11,14,15)(H2,16,17,18)/ t5-,6+,7-,8-/m1/s1; PGRQANKWVMVANW-ULAWRXDQSA-N |
C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H ](O2)COP(=O)(O)O)O; CC1CN(C(=O)NC1=O)C2C C(C(O2)COP(=O)(O)O)O; O=C1N(CC(C(=O)N1)C )C2OC(C(O)C2)COP(=O)(O)O; C[C@@H]1CN([C@ H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O )NC1=O; C[CH]1CN([CH]2C[CH](O)[CH](CO[P] (O)(O)=O)O2)C(=O)NC1=O |
[3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMIDINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE |
| 36968 | PBU ZINC000058638376 |
9 | C17 H33 O19 P3 | InChI=1S/C17H33O19P3/c1-3 -5-10(18)31-7-9(33-11(19) 6-4-2)8-32-39(29,30)36-15 -12(20)13(21)16(34-37(23, 24)25)17(14(15)22)35-38(2 6,27)28/h9,12-17,20-22H,3 -8H2,1-2H3,(H,29,30)(H2,2 3,24,25)(H2,26,27,28)/t9- ,12-,13+,14+,15-,16-,17-/ m1/s1; DHAFWWKSHUBGAH-BXJBXBQISA-N |
CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O) [CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O) =O)[CH]1O)OC(=O)CCC; CCCC(=O)OCC(COP(=O) (O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O) O)O)OC(=O)CCC; O=C(OCC(OC(=O)CCC)COP(=O) (O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O) C1O)CCC; CCCC(=O)OC[C@H](CO[P](O)(=O)O[C @@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O )[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC; C CCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]( [C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O P(=O)(O)O)O)O)OC(=O)CCC |
(2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE; di-butanoyl L-alpha-phosphatidyl-D-myo-inositol 4,5-bisphosphate; di-C4-PIP2 |
| 36969 | PBV ZINC000005197414 |
1 | C7 H10 N2 | InChI=1S/C7H10N2/c1-2-6-4 -3-5-7(8)9-6/h3-5H,2H2,1H 3,(H2,8,9); JXKAUUVMXZIJNZ-UHFFFAOYSA-N |
c1(nc(N)ccc1)CC; CCc1cccc(N)n1; CCc1cccc (n1)N |
6-ethylpyridin-2-amine |
| 36970 | PBW | 14 | C7 H14 O6 | InChI=1S/C7H14O6/c8-1-2-3 (9)5(11)7(13)6(12)4(2)10/ h2-13H,1H2/t2-,3-,4+,5+,6 -,7-; QFYQIWDMMSKNFF-VQPJZGIOSA-N |
C(C1C(C(C(C(C1O)O)O)O)O)O; OC[CH]1[CH](O )[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H]1[ C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ; C(C1[C@H]([C@@H](C(C([C@H]1O)O)O)O)O)O |
(1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol |
| 36971 | PBX ZINC000033861528 |
1 | C6 H5 Br O3 | InChI=1S/C6H5BrO3/c7-3-1- 2-4(8)6(10)5(3)9/h1-2,8-1 0H; TYRFQQZIVRBJAK-UHFFFAOYSA-N |
Brc1ccc(O)c(O)c1O; c1cc(c(c(c1O)O)O)Br; Oc1ccc(Br)c(O)c1O |
4-bromobenzene-1,2,3-triol |
| 36972 | PBY | 1 | C10 H9 Cl N4 | InChI=1S/C10H9ClN4/c11-7- 2-1-3-8(4-7)15-10-5-9(12) 13-6-14-10/h1-6H,(H3,12,1 3,14,15); YEESRFWVWLZFDI-UHFFFAOYSA-N |
c1(cc(ccc1)Cl)Nc2cc(N)ncn2; c1cc(cc(c1)C l)Nc2cc(ncn2)N; Nc1cc(Nc2cccc(Cl)c2)ncn1 |
N~4~-(3-chlorophenyl)pyrimidine-4,6-diamine |
| 36973 | PBZ | 31 | C7 H10 N3 | InChI=1S/C7H9N3/c8-6-3-1- 5(2-4-6)7(9)10/h1-4H,8H2, (H3,9,10)/p+1; WPANETAWYGDRLL-UHFFFAOYSA-O |
N/C(c1ccc(N)cc1)=[NH2+]; c1cc(ccc1C(=[NH 2+])N)N; NC(=[NH2+])c1ccc(N)cc1 |
P-AMINO BENZAMIDINE |
| 36974 | PC CHEMBL1235161 DB03945 ZINC000001532692 |
122 | C5 H15 N O4 P | InChI=1S/C5H14NO4P/c1-6(2 ,3)4-5-10-11(7,8)9/h4-5H2 ,1-3H3,(H-,7,8,9)/p+1; YHHSONZFOIEMCP-UHFFFAOYSA-O |
O=P(O)(O)OCC[N+](C)(C)C; C[N+](C)(C)CCO[ P](O)(O)=O; C[N+](C)(C)CCOP(=O)(O)O |
PHOSPHOCHOLINE |
| 36975 | PC0 DB08372 ZINC000018422318 |
1 | C16 H19 F N4 O S | InChI=1S/C16H19FN4OS/c1-3 -22-13-7-9-18-12(15(13)17 )6-8-19-16(23)21-14-5-4-1 1(2)10-20-14/h4-5,7,9-10H ,3,6,8H2,1-2H3,(H2,19,20, 21,23); QOVMZMFNTIUFLU-UHFFFAOYSA-N |
CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C; CCOc 1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F; S=C(Nc1n cc(cc1)C)NCCc2nccc(OCC)c2F |
1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA |
| 36976 | PC1 | 0 | C44 H88 N O8 P | InChI=1S/C44H88NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -26-28-30-32-34-36-43(46) 50-40-42(41-52-54(48,49)5 1-39-38-45(3,4)5)53-44(47 )37-35-33-31-29-27-25-23- 21-19-17-15-13-11-9-7-2/h 42H,6-41H2,1-5H3/t42-/m1/ s1; NRJAVPSFFCBXDT-HUESYALOSA-N |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])O CC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC; C CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O) ([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P] ([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC CCCCCCCC; O=C(OC(COP([O-])(=O)OCC[N+](C) (C)C)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCC CCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C O[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC CCCCCCCCCCCC |
1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE; 3-SN-PHOSPHATIDYLCHOLINE |
| 36977 | PC2 DB04178 |
0 | C44 H89 N O8 P | InChI=1S/C44H88NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -26-28-30-32-34-36-43(46) 50-40-42(41-52-54(48,49)5 1-39-38-45(3,4)5)53-44(47 )37-35-33-31-29-27-25-23- 21-19-17-15-13-11-9-7-2/h 42H,6-41H2,1-5H3/p+1/t42- /m1/s1; NRJAVPSFFCBXDT-HUESYALOSA-O |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[ N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC; O=C( OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[ N+](C)(C)C)O)CCCCCCCCCCCCCCCCC; CCCCCCCC CCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+] (C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCC CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC [N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC; CCC CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O CC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE |
| 36978 | PC3 | 0 | C36 H36 Co N4 O8 | InChI=1S/C36H36N4O8.Co/c1 -17-21(5-9-33(41)42)29-14 -26-19(3)23(7-11-35(45)46 )31(39-26)16-28-20(4)24(8 -12-36(47)48)32(40-28)15- 27-18(2)22(6-10-34(43)44) 30(38-27)13-25(17)37-29;/ h13-16H,5-12H2,1-4H3,(H,4 1,42)(H,43,44)(H,45,46)(H ,47,48);/q-4;+4/b25-13-,2 6-14-,27-15-,28-16-,29-14 -,30-13-,31-16-,32-15-;; YMJSUHOSFAHJRH-MXOXSBADSA-N |
O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C6=Cc8 c(c(c7C=C1N2[Co](n34)(N56)n78)C)CCC(=O)O )C)CCC(=O)O)C)CCC(=O)O)C; Cc1c2n3c(c1CCC (=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Co]3(N45)N 8C(=C7)C(=C(C8=C2)CCC(=O)O)C)CCC(=O)O)C) CCC(=O)O)C; Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5 n6c(C=C7N8C(=Cc1n2[Co]468)C(=C7C)CCC(O)= O)c(CCC(O)=O)c5C)C(=C3C)CCC(O)=O |
COPROPORPHYRIN I CONTAINING CO(III) |
| 36979 | PC4 | 7 | Cl4 Pt | InChI=1S/4ClH.Pt/h4*1H;/q ;;;;+2/p-4; SVZRVTAEYVVVPM-UHFFFAOYSA-J |
Cl[Pt--](Cl)(Cl)Cl; Cl[Pt-2](Cl)(Cl)Cl | TETRACHLOROPLATINATE(II) |
| 36980 | PC5 DB02225 |
1 | C18 H36 N O6 P S2 | InChI=1S/C18H36NO6PS2/c1- 6-8-10-17(20)22-14-16(25- 18(21)11-9-7-2)15-24-26(2 7,28)23-13-12-19(3,4)5/h1 6H,6-15H2,1-5H3/t16-/m1/s 1; WEXRBKRFCBLWEL-MRXNPFEDSA-N |
CCCCC(=O)OC[CH](CO[P]([S-])(=S)OCC[N+](C )(C)C)OC(=O)CCCC; CCCCC(=O)OC[C@H](COP(= S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC; CCCCC (=O)OC[C@H](CO[P]([S-])(=S)OCC[N+](C)(C) C)OC(=O)CCCC; CCCCC(=O)OCC(COP(=S)(OCC[N +](C)(C)C)[S-])OC(=O)CCCC; O=C(OC(COP([S -])(=S)OCC[N+](C)(C)C)COC(=O)CCCC)CCCC |
1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE |
| 36981 | PC6 | 0 | C45 H90 N O8 P | InChI=1S/C45H90NO8P/c1-6- 8-10-12-14-16-17-18-19-20 -21-22-23-24-25-26-27-28- 30-32-34-36-38-45(48)54-4 3(42-53-55(49,50)52-40-39 -46(3,4)5)41-51-44(47)37- 35-33-31-29-15-13-11-9-7- 2/h43H,6-42H2,1-5H3/t43-/ m1/s1; KWHAREAUZBVBDS-VZUYHUTRSA-N |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)C CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C; CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(= O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)( C)C; CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H] (COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N +](C)(C)C; CCCCCCCCCCCCCCCCCCCCCCCCC(=O) O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)([O -])OCC[N+](C)(C)C; O=C(OC(COP([O-])(=O)O CC[N+](C)(C)C)COC(=O)CCCCCCCCCCC)CCCCCCC CCCCCCCCCCCCCCCCC |
7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE |
| 36982 | PC7 ZINC000032792133 |
0 | C42 H85 N O8 P | InChI=1S/C42H84NO8P/c1-6- 8-10-12-14-16-18-20-21-23 -25-27-29-31-33-35-42(45) 51-40(39-50-52(46,47)49-3 7-36-43(3,4)5)38-48-41(44 )34-32-30-28-26-24-22-19- 17-15-13-11-9-7-2/h40H,6- 39H2,1-5H3/p+1/t40-/m0/s1; PZNPLUBHRSSFHT-FAIXQHPJSA-O |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C; CCCCCC CCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC CCCC)CO[P](O)(=O)OCC[N+](C)(C)C; O=C(OCC (OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+] (C)(C)C)O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC) CO[P@](=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCC CCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC C)CO[P@@](O)(=O)OCC[N+](C)(C)C |
(7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE; PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC |
| 36983 | PC8 ZINC000012834343 |
0 | C24 H49 N O8 P | InChI=1S/C24H48NO8P/c1-6- 8-10-12-14-16-23(26)30-20 -22(33-24(27)17-15-13-11- 9-7-2)21-32-34(28,29)31-1 9-18-25(3,4)5/h22H,6-21H2 ,1-5H3/p+1/t22-/m1/s1; YHIXRNNWDBPKPW-JOCHJYFZSA-O |
CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+] (C)(C)C)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@ H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CC CCCCC; CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+] (C)(C)C)OC(=O)CCCCCCC; O=C(OCC(OC(=O)CCC CCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC; C CCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C) (C)C)OC(=O)CCCCCCC |
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE |
| 36984 | PC9 | 6 | C42 H83 Br2 N O8 P | InChI=1S/C42H82Br2NO8P/c1 -6-8-10-12-14-16-17-18-19 -21-23-25-27-32-41(46)50- 36-38(37-52-54(48,49)51-3 5-34-45(3,4)5)53-42(47)33 -29-28-31-40(44)39(43)30- 26-24-22-20-15-13-11-9-7- 2/h38-40H,6-37H2,1-5H3/p+ 1/t38-,39+,40+/m1/s1; JYNIJUKRMQKJED-WKSNTLBMSA-O |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O )OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H ](Br)CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC [CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC CC[CH](Br)[CH](Br)CCCCCCCCCCC; CCCCCCCCC CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C) OC(=O)CCCCC(C(CCCCCCCCCCC)Br)Br; CCCCCCC CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N +](C)(C)C)OC(=O)CCCC[C@@H]([C@H](CCCCCCC CCCC)Br)Br; BrC(CCCCCCCCCCC)C(Br)CCCCC(= O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCC CCCCCCCCCCCC |
(7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE; 6,7-DIBROMO-PHOSPHATIDYLCHOLINE |
| 36985 | PCA CHEMBL397976 DB03088 ZINC000003598263 |
22 | C5 H7 N O3 | InChI=1S/C5H7NO3/c7-4-2-1 -3(6-4)5(8)9/h3H,1-2H2,(H ,6,7)(H,8,9)/t3-/m0/s1; ODHCTXKNWHHXJC-VKHMYHEASA-N |
C1CC(=O)N[C@@H]1C(=O)O; OC(=O)[CH]1CCC(= O)N1; O=C(O)C1NC(=O)CC1; OC(=O)[C@@H]1CC C(=O)N1; C1CC(=O)NC1C(=O)O |
PYROGLUTAMIC ACID |
| 36986 | PCB DB08373 |
2 | C14 H10 Cl4 O4 S2 | InChI=1S/C14H10Cl4O4S2/c1 -23(19,20)13-5-9(15)7(3-1 1(13)17)8-4-12(18)14(6-10 (8)16)24(2,21)22/h3-6H,1- 2H3; RDBKPLOYRMCFIY-UHFFFAOYSA-N |
CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O )(=O)C)Cl)Cl; Clc2cc(c(Cl)cc2c1c(Cl)cc(c (Cl)c1)S(=O)(=O)C)S(=O)(=O)C; C[S](=O)(= O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C) (=O)=O |
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL |
| 36987 | PCC CHEMBL1235172 |
0 | C5 H7 N O3 | InChI=1/C5H7NO3/c7-4-2-1- 3(6-4)5(8)9/h3H,1-2H2,(H, 6,7)(H,8,9)/t3-/m0/s1/f/h 6,8H; ODHCTXKNWHHXJC-NEWVVPMODF |
C1CC(=O)N[C@@H]1C(=O)O; OC(=O)[CH]1CCC(= O)N1; O=C(O)C1NC(=O)CC1; OC(=O)[C@@H]1CC C(=O)N1; C1CC(=O)NC1C(=O)O |
5-OXOPROLINE; PYROGLUTAMIC ACID |
| 36988 | PCD | 25 | C19 H26 Mo N8 O16 P2 S2 | InChI=1S/C19H26N8O13P2S2. Mo.H2O.2O/c20-7-1-2-27(19 (31)22-7)17-11(29)10(28)5 (39-17)3-36-41(32,33)40-4 2(34,35)37-4-6-12(43)13(4 4)8-16(38-6)24-14-9(23-8) 15(30)26-18(21)25-14;;;;/ h1-2,5-6,8,10-11,16-17,23 ,28-29,43-44H,3-4H2,(H,32 ,33)(H,34,35)(H2,20,22,31 )(H4,21,24,25,26,30);;1H2 ;;/q;+2;;;/p-2/t5-,6-,8+, 10-,11-,16-,17-;;;;/m1... ./s1; YEBYDVFRFUQMER-MQPNXHJTSA-L |
O.NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O )(=O)O[P](O)(=O)OC[C@H]3O[C@H]4Nc5nc(N)n c(O)c5N[C@H]4C6=C3S[Mo](=O)(=O)S6)[C@@H] (O)[C@H]2O; C1=CN(C(=O)N=C1N)C2C(C(C(O2) COP(=O)(O)OP(=O)(O)OCC3C4=C(C5C(O3)Nc6c( c(nc(n6)N)O)N5)S[Mo](=O)(=O)(S4)[OH2])O) O; O.NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O )(=O)O[P](O)(=O)OC[CH]3O[CH]4Nc5nc(N)nc( O)c5N[CH]4C6=C3S[Mo](=O)(=O)S6)[CH](O)[C H]2O; C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C @H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H ]3C4=C([C@H]5[C@@H](O3)Nc6c(c(nc(n6)N)O) N5)S[Mo](=O)(=O)(S4)[OH2])O)O |
(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V); MOLYBDENUM COFACTOR; MOCO |
| 36989 | PCE ZINC000033396875 |
0 | C15 H25 N O3 | InChI=1S/C15H25NO3/c1-2-6 -12(15(18)19)10-14(17)13( 16)9-11-7-4-3-5-8-11/h1,1 1-14,17H,3-10,16H2,(H,18, 19)/t12-,13+,14-/m1/s1; LBVTXTJVEPPIKK-HZSPNIEDSA-N |
C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O; N[CH](C C1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O; N[C@@ H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O ; C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O) O; O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1 |
2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID |
| 36990 | PCF CHEMBL1200737 DB09114 |
0 | C40 H80 N O8 P | InChI=1S/C40H80NO8P/c1-6- 8-10-12-14-16-18-20-22-24 -26-28-30-32-39(42)46-36- 38(37-48-50(44,45)47-35-3 4-41(3,4)5)49-40(43)33-31 -29-27-25-23-21-19-17-15- 13-11-9-7-2/h38H,6-37H2,1 -5H3/t38-/m1/s1; KILNVBDSWZSGLL-KXQOOQHDSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(= O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC [N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC; CCCCC CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O CC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC; CCC CCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O) OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC; O= C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O) CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC |
1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE |
| 36991 | PCG CHEMBL395336 DB02315 ZINC000004095501 |
179 | C10 H12 N5 O7 P | InChI=1S/C10H12N5O7P/c11- 10-13-7-4(8(17)14-10)12-2 -15(7)9-5(16)6-3(21-9)1-2 0-23(18,19)22-6/h2-3,5-6, 9,16H,1H2,(H,18,19)(H3,11 ,13,14,17)/t3-,5-,6-,9-/m 1/s1; ZOOGRGPOEVQQDX-UUOKFMHZSA-N |
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(N C2=O)N; O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC 2C3O)O)N; c1nc2c(n1[C@H]3[C@@H]([C@H]4C( O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N; NC1=Nc 2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)( =O)O[C@H]4[C@H]3O; NC1=Nc2n(cnc2C(=O)N1) [CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O |
CYCLIC GUANOSINE MONOPHOSPHATE |
| 36992 | PCH ZINC000005975173 |
0 | C15 H24 N2 O2 | InChI=1S/C15H24N2O2/c16-1 4(10-12-4-2-1-3-5-12)15(1 8)11-19-13-6-8-17-9-7-13/ h6-9,12,14-15,18H,1-5,10- 11,16H2/t14-,15-/m0/s1; SCCSQJNTNWRNGV-GJZGRUSLSA-N |
N[CH](CC1CCCCC1)[CH](O)COc2ccncc2; c1cnc cc1OCC(C(CC2CCCCC2)N)O; O(c1ccncc1)CC(O) C(N)CC2CCCCC2; c1cnccc1OC[C@@H]([C@H](CC 2CCCCC2)N)O; N[C@@H](CC1CCCCC1)[C@@H](O) COc2ccncc2 |
3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL |
| 36993 | PCI CHEMBL75967 ZINC000001529471 |
30 | C6 H Cl5 O | InChI=1S/C6HCl5O/c7-1-2(8 )4(10)6(12)5(11)3(1)9/h12 H; IZUPBVBPLAPZRR-UHFFFAOYSA-N |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O; Clc1c(O)c (Cl)c(Cl)c(Cl)c1Cl; Oc1c(Cl)c(Cl)c(Cl)c( Cl)c1Cl |
PENTACHLOROPHENOL |
| 36994 | PCJ ZINC000098209296 |
7 | C54 H105 N O6 S | InChI=1S/C54H105NO6S/c1-4 -7-10-13-16-19-22-25-28-3 1-34-37-40-43-52(57)55-50 (46-56)48-62-49-51(61-54( 59)45-42-39-36-33-30-27-2 4-21-18-15-12-9-6-3)47-60 -53(58)44-41-38-35-32-29- 26-23-20-17-14-11-8-5-2/h 50-51,56H,4-49H2,1-3H3,(H ,55,57)/t50-,51+/m0/s1; GBQDHEZHWNJSLG-OKPYTHRESA-N |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H] (COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC CCCCC; CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(CO C(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC CC; CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH] (COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC CCCCC; O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC )CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC CC |
(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE |
| 36995 | PCK | 2 | C44 H85 Br4 N O8 P | InChI=1S/C44H84Br4NO8P/c1 -6-8-10-12-16-22-28-39(45 )41(47)30-24-18-14-20-26- 32-43(50)54-36-38(37-56-5 8(52,53)55-35-34-49(3,4)5 )57-44(51)33-27-21-15-19- 25-31-42(48)40(46)29-23-1 7-13-11-9-7-2/h38-42H,6-3 7H2,1-5H3/p+1/t38-,39-,40 +,41+,42+/m1/s1; YUUHMVDKYQRXLY-LPAYBXTFSA-O |
CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[C H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC CCC[CH](Br)[CH](Br)CCCCCCCC; CCCCCCCC[C@ H]([C@H](CCCCCCCC(=O)OC[C@H](CO[P@](=O)( O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H]([C@ H](CCCCCCCC)Br)Br)Br)Br; CCCCCCCCC(C(CCC CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC (=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br; BrC (CCCCCCCC)C(Br)CCCCCCCC(=O)OCC(OC(=O)CCC CCCCC(Br)C(Br)CCCCCCCC)COP(=O)(OCC[N+](C )(C)C)O; CCCCCCCC[C@@H](Br)[C@@H](Br)CCC CCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C )(C)C)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CC CCCCCC |
(7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-P HOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE; TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE |
| 36996 | PCL | 1 | Cl2 Pt | InChI=1S/2ClH.Pt/h2*1H;/q ;;+2/p-2; CLSUSRZJUQMOHH-UHFFFAOYSA-L |
Cl[Pt]Cl | PLATINUM(II) DI-CHLORIDE |
| 36997 | PCM DB03405 ZINC000014096696 |
1 | C32 H42 N4 O7 | InChI=1S/C32H42N4O7/c1-21 (2)15-25(34-31(40)42-19-2 3-11-7-5-8-12-23)29(38)33 -27-17-36(18-28(27)37)30( 39)26(16-22(3)4)35-32(41) 43-20-24-13-9-6-10-14-24/ h5-14,21-22,25-27H,15-20H 2,1-4H3,(H,33,38)(H,34,40 )(H,35,41)/t25-,26-,27+/m 0/s1; GXENQLUSOCKXDN-GMQQYTKMSA-N |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H ]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3c cccc3; CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(C C(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3; CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O )[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc 3ccccc3; CC(C)C[CH](NC(=O)OCc1ccccc1)C(= O)N[CH]2CN(CC2=O)C(=O)[CH](CC(C)C)NC(=O) OCc3ccccc3; O=C(N2CC(=O)C(NC(=O)C(NC(=O) OCc1ccccc1)CC(C)C)C2)C(NC(=O)OCc3ccccc3) CC(C)C |
1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N |
| 36998 | PCN DB03437 ZINC000033396878 |
1 | C14 H19 N5 O5 S2 | InChI=1S/C14H19N5O5S2/c1- 14(2)9(12(22)23)18-11(26- 14)6(4-20)16-10(21)8(19-2 4-3)7-5-25-13(15)17-7/h4- 6,9,11,18H,1-3H3,(H2,15,1 7)(H,16,21)(H,22,23)/b19- 8-/t6-,9+,11-/m1/s1; YVNKGXXVZIQNIV-RKMXGKDGSA-N |
CON=C(C(=O)N[CH](C=O)[CH]1N[CH](C(O)=O)C (C)(C)S1)c2csc(N)n2; O=C(NC(C=O)C1SC(C(N 1)C(=O)O)(C)C)/C(=N\OC)c2nc(sc2)N; CO\N= C(/C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O )C(C)(C)S1)c2csc(N)n2; CC1(C(NC(S1)C(C=O )NC(=O)C(=NOC)c2csc(n2)N)C(=O)O)C; CC1([ C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)/C(=N\O C)/c2csc(n2)N)C(=O)O)C |
2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID |
| 36999 | PCO DB03738 ZINC000103552970 |
1 | C11 H20 N2 O4 S | InChI=1S/C11H20N2O4S/c1-1 1(2,7-14)9(16)10(17)13-4- 3-8(15)12-5-6-18/h5-6,9,1 4,16,18H,3-4,7H2,1-2H3,(H ,12,15)(H,13,17)/b6-5-/t9 -/m0/s1; GVPONLWGQFZYSV-UDIARPCQSA-N |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S; CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O; C C(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS; O=C(N \C=C/S)CCNC(=O)C(O)C(C)(C)CO; CC(C)(CO)C (C(=O)NCCC(=O)NC=CS)O |
2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE; PANTOTHENOYLAMINOETHENETHIOL |
| 37000 | PCP DB03942 ZINC000012504044 |
17 | C6 H15 O13 P3 | InChI=1S/C6H15O13P3/c7-5- 3(2-17-20(9,10)11)1-4(6(5 )8)18-22(15,16)19-21(12,1 3)14/h3-8H,1-2H2,(H,15,16 )(H2,9,10,11)(H2,12,13,14 )/t3-,4+,5-,6+/m1/s1; OICBXEWBKALHHB-MOJAZDJTSA-N |
O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O )=O)O[P@@](O)(=O)O[P](O)(O)=O; C1C(C(C(C 1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O; C1 [C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP( =O)(O)O)O)O)COP(=O)(O)O; O[CH]1[CH](O)[C H](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O )(O)=O; O=P(OC1CC(C(O)C1O)COP(=O)(O)O)(O )OP(=O)(O)O |
1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE; CARBOXYLIC PRPP; CPRPP |