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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 29801 | JK6 | 4 | C21 H14 N4 O | InChI=1S/C21H14N4O/c1-2-1 6-7-6-10-18(15-16)25-19(1 1-13-22-25)21-20(26)12-14 -24(23-21)17-8-4-3-5-9-17 /h1,3-15H; NWZBOILRLALTAS-UHFFFAOYSA-N |
O=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1cccc c1; C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O) c4ccccc4; O=C1C=CN(N=C1c2ccnn2c3cccc(c3) C#C)c4ccccc4 |
3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one |
| 29802 | JK7 | 2 | C15 H17 N O3 | InChI=1S/C15H17NO3/c17-12 -11(16-15(18)8-4-3-5-8)13 -9-6-1-2-7-10(9)14(12)19- 13/h1-2,6-8,11-14,17H,3-5 H2,(H,16,18)/t11-,12-,13- ,14+/m0/s1; NITMPJPGMLLPTI-XDQVBPFNSA-N |
C4C(C(NC1C(C2c3ccccc3C1O2)O)=O)CC4; c1cc c2c(c1)C3C(C(C2O3)O)NC(=O)C4CCC4; c1ccc2 c(c1)[C@H]3[C@H]([C@@H]([C@@H]2O3)O)NC(= O)C4CCC4; O[C@H]1[C@H](NC(=O)C2CCC2)[C@H ]3O[C@@H]1c4ccccc34; O[CH]1[CH](NC(=O)C2 CCC2)[CH]3O[CH]1c4ccccc34 |
N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide |
| 29803 | JK8 CHEMBL4445556 |
27 | C21 H17 Cl N2 O2 | InChI=1S/C21H17ClN2O2/c22 -18-9-5-4-8-16(18)15-10-1 1-19-17(12-15)21(24-26-19 )25-20(13-23)14-6-2-1-3-7 -14/h1-12,20H,13,23H2/t20 -/m0/s1; HHSLFPVGKCXEOG-FQEVSTJZSA-N |
NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4cccc c4; NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c 4ccccc4; c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2) c4ccccc4Cl; c1ccc(cc1)[C@H](CN)Oc2c3cc(c cc3on2)c4ccccc4Cl |
(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine |
| 29804 | JK9 ZINC000008632712 |
3 | C12 H11 N O | InChI=1S/C12H11NO/c1-14-1 2-4-2-10(3-5-12)11-6-8-13 -9-7-11/h2-9H,1H3; BDXPUDLCSHDVGK-UHFFFAOYSA-N |
COc1ccc(cc1)c2ccncc2 | 4-(4-methoxyphenyl)pyridine |
| 29805 | JKA | 4 | C9 H17 N O4 S | InChI=1S/C9H17NO4S/c1-15( 13,14)10-5-9(12)7-4-6(10) 2-3-8(7)11/h6-9,11-12H,2- 5H2,1H3/t6-,7-,8+,9-/m0/s 1; CYNUYWOAYKVYAG-MAUMQABQSA-N |
C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2 O; C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1 CC[C@H]2O; C1C2C(CN(S(C)(=O)=O)C1CCC2O)O ; CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C @H]2O)O; CS(=O)(=O)N1CC(C2CC1CCC2O)O |
(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol |
| 29806 | JKB CHEMBL4460618 |
1 | C18 H17 F N4 O5 | InChI=1S/C18H17FN4O5/c19- 14-3-1-13(2-4-14)12-20-7- 9-21(10-8-20)18(24)16-6-5 -15(22(25)26)11-17(16)23( 27)28/h1-6,11H,7-10,12H2; ZPXJBWPENHAIHH-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc( F)cc3)c(c1)[N+]([O-])=O; c1cc(ccc1CN2CCN (CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O) [O-])F |
(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone |
| 29807 | JKC ZINC000002384791 |
0 | C13 H18 N2 O4 | InChI=1S/C13H18N2O4/c14-1 1(12(16)17)7-4-8-15-13(18 )19-9-10-5-2-1-3-6-10/h1- 3,5-6,11H,4,7-9,14H2,(H,1 5,18)(H,16,17)/t11-/m0/s1; VULSXQYFUHKBAN-NSHDSACASA-N |
N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O; c1ccc( cc1)COC(=O)NCCCC(C(=O)O)N; c1ccc(cc1)COC (=O)NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(= O)OCc1ccccc1)C(O)=O |
(2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid |
| 29808 | JKD | 4 | C24 H34 N12 | InChI=1S/C24H34N12/c1-17- 16-22-26-18(8-9-19-27-23( 32(2)29-19)34-12-4-5-13-3 4)31-36(22)21(25-17)11-10 -20-28-24(33(3)30-20)35-1 4-6-7-15-35/h16H,4-15H2,1 -3H3; FIEXXJRFFPIQCD-UHFFFAOYSA-N |
Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C) n4)n3n2)nc1N1CCCC1; Cn1nc(CCc2nn3c(CCc4n n(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6; Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)C Cc5nc(n(n5)C)N6CCCC6 |
(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| 29809 | JKE CHEMBL119888 DB14026 ZINC000000284503 |
5 | C7 H6 O2 S | InChI=1S/C7H6O2S/c8-7(9)5 -3-1-2-4-6(5)10/h1-4,10H, (H,8,9); NBOMNTLFRHMDEZ-UHFFFAOYSA-N |
OC(=O)c1ccccc1S; c1ccc(c(c1)C(=O)O)S; O= C(O)c1ccccc1S |
2-sulfanylbenzoic acid |
| 29810 | JKF ZINC000049087971 |
4 | C28 H22 Cl F2 N3 O2 | InChI=1S/C28H22ClF2N3O2/c 1-33-16-32-15-25(33)28(36 -3,17-7-10-19(29)11-8-17) 18-9-12-24-20(13-18)21(14 -26(35)34(24)2)27-22(30)5 -4-6-23(27)31/h4-16H,1-3H 3/t28-/m1/s1; KVNUNQVIQXLHFU-MUUNZHRXSA-N |
Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC (=O)N4C)c5c(cccc5F)F)OC; CO[C](c1ccc(Cl) cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4 F)c5cncn5C; CO[C@](c1ccc(Cl)cc1)(c2ccc3N (C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C; Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C (=CC(=O)N4C)c5c(cccc5F)F)OC; Clc1ccc(cc1 )C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F )c4)c5cncn5C |
6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one |
| 29811 | JKG ZINC000000040682 |
4 | C12 H13 N O S | InChI=1S/C12H13NOS/c14-11 -5-3-10(4-6-11)8-13-9-12- 2-1-7-15-12/h1-7,13-14H,8 -9H2; DIFCPBCZKFGYPB-UHFFFAOYSA-N |
c1cc(sc1)CNCc2ccc(cc2)O; c2c(CNCc1cccs1) ccc(c2)O; Oc1ccc(CNCc2sccc2)cc1 |
4-({[(thiophen-2-yl)methyl]amino}methyl)phenol |
| 29812 | JKH | 0 | C5 H11 N2 O2 | InChI=1S/C5H10N2O2/c6-3-1 -4(5(8)9)7-2-3/h3-4,7H,1- 2,6H2,(H,8,9)/p+1/t3-,4-/ m0/s1; SHINASQYHDCLEU-IMJSIDKUSA-O |
C1C(CNC1C(=O)O)[NH3+]; [NH3+][C@@H]1CN[C @@H](C1)C(O)=O; C1[C@@H](CN[C@@H]1C(=O)O )[NH3+]; [NH3+][CH]1CN[CH](C1)C(O)=O |
4-amino-Proline |
| 29813 | JKI | 0 | C17 H13 Br N2 O2 S | InChI=1S/C17H13BrN2O2S/c1 8-14-7-9-16(10-8-14)23(21 ,22)20-15-5-3-4-13(12-15) 17-6-1-2-11-19-17/h1-12,2 0H; FVCLFXCNULYHND-UHFFFAOYSA-N |
Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3cccc n3; c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc( cc3)Br |
4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide |
| 29814 | JKJ | 3 | C10 H19 N O4 S | InChI=1S/C10H19NO4S/c1-15 -7-9-10(12)5-3-8(4-6-10)1 1(9)16(2,13)14/h8-9,12H,3 -7H2,1-2H3/t8-,9-,10-/m1/ s1; OGRJIDMQZAADCN-OPRDCNLKSA-N |
COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COC [C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COCC1 C2(CCC(N1S(=O)(C)=O)CC2)O; COCC1C2(CCC(N 1S(=O)(=O)C)CC2)O; COC[C@@H]1C2(CCC(N1S( =O)(=O)C)CC2)O |
(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol |
| 29815 | JKK CHEMBL5173169 ZINC000083381964 |
2 | C9 H12 Cl N O3 S | InChI=1S/C9H12ClNO3S/c10- 9-3-1-2-8(6-9)7-11-4-5-15 (12,13)14/h1-3,6,11H,4-5, 7H2,(H,12,13,14); YIFAENIIGITJQU-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CNCCS(=O)(=O)O; O[S](=O)(= O)CCNCc1cccc(Cl)c1; Clc1cc(ccc1)CNCCS(=O )(=O)O |
2-[(3-chlorobenzyl)amino]ethanesulfonic acid |
| 29816 | JKL | 2 | C27 H37 N3 O3 | InChI=1S/C27H37N3O3/c1-19 (31)17-24(32)30(23-14-12- 21(13-15-23)27(2,3)4)25(2 0-9-8-16-28-18-20)26(33)2 9-22-10-6-5-7-11-22/h8-9, 12-16,18-19,22,25,31H,5-7 ,10-11,17H2,1-4H3,(H,29,3 3)/t19-,25-/m1/s1; FQCVOMNESMUUJL-KBMIEXCESA-N |
C[C@H](CC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H]( c2cccnc2)C(=O)NC3CCCCC3)O; CC(C)(C)c1ccc (cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CC CCC1; C[CH](O)CC(=O)N([CH](C(=O)NC1CCCCC 1)c2cccnc2)c3ccc(cc3)C(C)(C)C; C[C@@H](O )CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2) c3ccc(cc3)C(C)(C)C; CC(CC(=O)N(c1ccc(cc1 )C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3)O |
(3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide |
| 29817 | JKM ZINC000098209050 |
2 | C9 H11 N2 O8 P | InChI=1S/C9H11N2O8P/c12-3 -4-6-7(19-20(15,16)18-6)8 (17-4)11-2-1-5(13)10-9(11 )14/h1-2,4,6-8,12H,3H2,(H ,15,16)(H,10,13,14)/t4-,6 -,7+,8+/m1/s1; HWDMHJDYMFRXOX-GVYWOMJSSA-N |
OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C =CC(=O)NC3=O; C1=CN(C(=O)NC1=O)[C@@H]2[C @@H]3[C@@H]([C@H](O2)CO)O[P@@](=O)(O3)O; OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H] 12)N3C=CC(=O)NC3=O; O=C1C=CN(C(=O)N1)C2O C(C3OP(=O)(O)OC23)CO; C1=CN(C(=O)NC1=O)C 2C3C(C(O2)CO)OP(=O)(O3)O |
1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione; Uridine 2',3'-cyclophosphate |
| 29818 | JKN CHEMBL4437173 |
1 | C17 H14 F2 N2 O2 | InChI=1S/C17H14F2N2O2/c1- 17(2,23)10-5-3-9(4-6-10)1 5-20-14-12(16(22)21-15)7- 11(18)8-13(14)19/h3-8,23H ,1-2H3,(H,20,21,22); FHBYLOWAINBPRJ-UHFFFAOYSA-N |
CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N 2)O; CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc 3C(=O)N2 |
6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one |
| 29819 | JKO CHEMBL2180796 ZINC000068267365 |
5 | C23 H22 N6 O3 | InChI=1S/C23H22N6O3/c1-27 -21(18(14-24-27)23(31)28- 9-11-32-12-10-28)22(30)25 -17-7-8-29-15-19(26-20(29 )13-17)16-5-3-2-4-6-16/h2 -8,13-15H,9-12H2,1H3,(H,2 5,30); YWXZEIPVVSJGRV-UHFFFAOYSA-N |
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc 4c3)c5ccccc5; Cn1c(c(cn1)C(=O)N2CCOCC2)C (=O)Nc3ccn4cc(nc4c3)c5ccccc5; O=C(c1cnn( C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOC C1 |
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 29820 | JKP CHEMBL2447891 ZINC000000163244 |
1 | C6 H3 Cl2 N O2 | InChI=1S/C6H3Cl2NO2/c7-4- 1-3(6(10)11)2-5(8)9-4/h1- 2H,(H,10,11); SQSYNRCXIZHKAI-UHFFFAOYSA-N |
OC(=O)c1cc(Cl)nc(Cl)c1; OC(c1cc(nc(c1)Cl )Cl)=O; c1c(cc(nc1Cl)Cl)C(=O)O |
2,6-dichloropyridine-4-carboxylic acid |
| 29821 | JKQ CHEMBL4450405 |
1 | C19 H18 N4 O2 S | InChI=1S/C19H18N4O2S/c1-3 -14-15(12-4-5-13-11(8-12) 6-7-20-13)16-17(23-10(2)1 9(24)25)21-9-22-18(16)26- 14/h4-10,20H,3H2,1-2H3,(H ,24,25)(H,21,22,23)/t10-/ m1/s1; QOISOOHIVJLDFS-SNVBAGLBSA-N |
CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3 )cc[nH]4; CCc1sc2ncnc(N[CH](C)C(O)=O)c2c 1c3ccc4[nH]ccc4c3; CCc1sc2ncnc(N[C@H](C) C(O)=O)c2c1c3ccc4[nH]ccc4c3; CCc1c(c2c(n cnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH] 4 |
(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid |
| 29822 | JKR | 0 | C29 H34 O11 P2 | InChI=1S/C29H34O11P2/c30- 26-12-1-9-23-22(26)8-2-13 -27(23)36-17-6-20-39-42(3 3,34)40-21-7-18-37-29-15- 4-10-24-25(29)11-3-14-28( 24)35-16-5-19-38-41(31)32 /h1-4,8-15,30-32H,5-7,16- 21H2,(H,33,34); ZWBSUQKVIPHNOV-UHFFFAOYSA-N |
c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3c ccc4OCCCOP(O)O)c(c1)O; OP(O)OCCCOc1cccc2 c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34) cccc12 |
3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate |
| 29823 | JKS ZINC000012370480 |
1 | C10 H11 N3 | InChI=1S/C10H11N3/c11-7-9 -3-4-10(8-12-9)13-5-1-2-6 -13/h3-4,8H,1-2,5-6H2; WBEGYGZFOINKIL-UHFFFAOYSA-N |
N#Cc1ccc(cn1)N2CCCC2; c1cc(ncc1N2CCCC2)C #N; C1CCCN1c2ccc(C#N)nc2 |
5-(pyrrolidin-1-yl)pyridine-2-carbonitrile |
| 29824 | JKT ZINC000098209051 |
1 | C28 H41 N7 O5 | InChI=1S/C28H41N7O5/c1-28 (2,3)40-27(39)30-16-20-17 -35(32-31-20)21-15-23(26( 38)33-14-8-12-22(33)25(29 )37)34(18-21)24(36)13-7-1 1-19-9-5-4-6-10-19/h4-6,9 -10,17,21-23,25,37H,7-8,1 1-16,18,29H2,1-3H3,(H,30, 39)/t21-,22-,23-,25+/m0/s 1; MVZCEONBTBQGTK-KELBGUDLSA-N |
O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2 ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4; CC(C)(C )OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3cc ccc3)C(=O)N4CCCC4C(N)O; CC(C)(C)OC(=O)NC c1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc 3)C(=O)N4CCC[CH]4[CH](N)O; CC(C)(C)OC(=O )NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3 ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O |
tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate |
| 29825 | JKU | 1 | C31 H33 N9 O8 | InChI=1S/C31H33N9O8/c32-3 0-39-25-24(28(44)40-30)34 -15-22(37-25)26(42)35-16- 23(41)36-21(14-18-8-3-1-4 -9-18)27(43)38-20(29(45)4 6)12-7-13-33-31(47)48-17- 19-10-5-2-6-11-19/h1-6,8- 11,15,20-21H,7,12-14,16-1 7H2,(H,33,47)(H,35,42)(H, 36,41)(H,38,43)(H,45,46)( H3,32,37,39,40,44)/t20-,2 1-/m0/s1; QOJLCYQYXRRJPT-SFTDATJTSA-N |
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCNC(=O) OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n 3)N=C(NC4=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(= O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCN C(=O)OCc4ccccc4)C(O)=O; c1ccc(cc1)CC(C(= O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CN C(=O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(c nc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3 )C(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(O)=O |
(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid |
| 29826 | JKV CHEMBL1778132 ZINC000004674335 |
0 | C9 H8 Cl N3 | InChI=1S/C9H8ClN3/c10-7-3 -1-6(2-4-7)8-5-9(11)13-12 -8/h1-5H,(H3,11,12,13); XQPBZIITFQHIDI-UHFFFAOYSA-N |
Nc1[nH]nc(c1)c2ccc(Cl)cc2; c1cc(ccc1c2cc ([nH]n2)N)Cl; c1(Cl)ccc(cc1)c2cc(N)nn2 |
3-(4-chlorophenyl)-1H-pyrazol-5-amine |
| 29827 | JKW | 1 | C21 H23 F3 N4 O2 S2 | InChI=1S/C21H23F3N4O2S2/c 1-28-8-6-13(7-9-28)11-25- 20-27-18(29)17(32-20)10-1 5-12-31-19(26-15)14-2-4-1 6(5-3-14)30-21(22,23)24/h 2-5,12-13,32H,6-11H2,1H3, (H,25,27,29); IOLWBWFVDOMCKD-UHFFFAOYSA-N |
CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4 ccc(cc4)OC(F)(F)F; CN1CCC(CC1)CNC2=NC(=O )C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4 |
2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one |
| 29828 | JKX ZINC000020246930 |
3 | C10 H11 F N2 O | InChI=1S/C10H11FN2O/c11-9 -2-1-3-10(12-9)13-6-4-8(1 4)5-7-13/h1-3H,4-7H2; VDABBWFIBCXQRU-UHFFFAOYSA-N |
c1cc(nc(c1)F)N2CCC(=O)CC2; Fc1nc(ccc1)N1 CCC(=O)CC1; Fc1cccc(n1)N2CCC(=O)CC2 |
1-(6-fluoropyridin-2-yl)piperidin-4-one |
| 29829 | JKY ZINC000000093426 |
3 | C8 H10 Cl N O2 S | InChI=1S/C8H10ClNO2S/c1-1 3(11,12)10-6-7-2-4-8(9)5- 3-7/h2-5,10H,6H2,1H3; CRYRIYLKDDYXOB-UHFFFAOYSA-N |
C[S](=O)(=O)NCc1ccc(Cl)cc1; c1(ccc(cc1)C NS(C)(=O)=O)Cl; CS(=O)(=O)NCc1ccc(cc1)Cl |
N-[(4-chlorophenyl)methyl]methanesulfonamide |
| 29830 | JKZ CHEMBL1233750 ZINC000058638834 |
1 | C9 H8 F3 N O | InChI=1S/C9H8F3NO/c10-9(1 1,12)6-4-8(14)13-7-3-1-2- 5(6)7/h4H,1-3H2,(H,13,14); GSJGKNLMGQIWJH-UHFFFAOYSA-N |
FC(F)(F)C1=CC(=O)NC2=C1CCC2; FC(F)(F)C=1 C2=C(NC(=O)C=1)CCC2; C1CC2=C(C1)NC(=O)C= C2C(F)(F)F |
4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one |
| 29831 | JL0 | 0 | C43 H43 N4 O21 P3 | InChI=1S/C43H43N4O21P3/c4 8-18-5-23-68-71(62,63)67- 22-4-17-47-42(55)30-12-10 -28-34-29(11-13-31(35(30) 34)43(47)56)41(54)46(40(2 8)53)16-3-21-66-70(60,61) 65-20-2-15-45-38(51)26-8- 6-24-32-25(7-9-27(33(26)3 2)39(45)52)37(50)44(36(24 )49)14-1-19-64-69(57,58)5 9/h6-13,48H,1-5,14-23H2,( H,60,61)(H,62,63)(H2,57,5 8,59); FXOSPEYPRQTGKA-UHFFFAOYSA-N |
c1cc2c3c(ccc4c3c1C(=O)N(C4=O)CCCOP(=O)(O )O)C(=O)N(C2=O)CCCOP(=O)(O)OCCCN5C(=O)c6 ccc7c8c6c(ccc8C(=O)N(C7=O)CCCOP(=O)(O)OC CCO)C5=O; OCCCO[P](O)(=O)OCCCN1C(=O)c2cc c3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6 C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c 5c67)C(=O)c8ccc(C1=O)c2c38 |
3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate |
| 29832 | JL1 CHEMBL1625667 ZINC000000131927 |
2 | C13 H11 N O2 S | InChI=1S/C13H11NO2S/c1-9- 4-6-10(7-5-9)17-12-11(13( 15)16)3-2-8-14-12/h2-8H,1 H3,(H,15,16); VEZNUKVMXCLWMM-UHFFFAOYSA-N |
Cc1ccc(cc1)Sc2c(cccn2)C(=O)O; Cc1ccc(Sc2 ncccc2C(O)=O)cc1; c2cnc(Sc1ccc(cc1)C)c(C (=O)O)c2 |
2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid |
| 29833 | JL2 CHEMBL206524 |
1 | C24 H23 N5 O3 | InChI=1S/C24H23N5O3/c1-30 -20-13-18(14-21(31-2)22(2 0)32-3)27-24-26-15-17-9-1 1-29(23(17)28-24)19-8-4-6 -16(12-19)7-5-10-25/h4,6, 8-9,11-15H,5,7H2,1-3H3,(H ,26,27,28); KKVZKYOBQGDKIB-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc (c4)CCC#N; COc1cc(Nc2ncc3ccn(c4cccc(CCC# N)c4)c3n2)cc(OC)c1OC |
3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile |
| 29834 | JL3 | 24 | C35 H70 N O8 P | InChI=1S/C35H70NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-34(37)41-31-33(32 -43-45(39,40)42-30-29-36) 44-35(38)28-26-24-22-20-1 8-16-14-12-10-8-6-4-2/h33 H,3-32,36H2,1-2H3,(H,39,4 0)/t33-/m1/s1; SKVKIGSFTGVBOX-MGBGTMOVSA-N |
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC N)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCC( =O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC CC; CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(= O)OCCN)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCC CCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)C CCCCCCCCCCCCC |
[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate; 1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine; PE(15:0/15:0) |
| 29835 | JL4 ZINC000000158867 |
2 | C9 H7 N O2 S2 | InChI=1S/C9H7NO2S2/c1-5-1 0-6(4-13-5)7-2-3-8(14-7)9 (11)12/h2-4H,1H3,(H,11,12 ); AEDWMWQOFJYAGN-UHFFFAOYSA-N |
Cc1nc(cs1)c2ccc(s2)C(=O)O; Cc1scc(n1)c2s c(cc2)C(O)=O; c2(ccc(c1nc(C)sc1)s2)C(=O) O |
5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid |
| 29836 | JL5 CHEMBL4537357 |
1 | C29 H31 Cl N4 O4 S | InChI=1S/C29H31ClN4O4S/c1 -4-22-23(19-15-20(26(35)2 5(30)17(19)2)34-12-10-33( 3)11-13-34)24-27(31-16-32 -28(24)39-22)38-21(29(36) 37)14-18-8-6-5-7-9-18/h5- 9,15-16,21,35H,4,10-14H2, 1-3H3,(H,36,37)/t21-/m1/s 1; OZKTZQZOQQOTJP-OAQYLSRUSA-N |
CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1 c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C; CCc1c(c2c (ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4 C)Cl)O)N5CCN(CC5)C; CCc1sc2ncnc(O[CH](Cc 3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O) c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc ccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)N5CCN(CC5) C |
(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
| 29837 | JL6 | 3 | C22 H23 N7 O | InChI=1S/C22H23N7O/c30-22 (27-16-8-10-29(13-16)20-3 -1-2-9-25-20)21-19(26-17- 11-23-14-24-12-17)7-6-18( 28-21)15-4-5-15/h1-3,6-7, 9,11-12,14-16,26H,4-5,8,1 0,13H2,(H,27,30)/t16-/m1/ s1; MBCVUFONUVANNW-MRXNPFEDSA-N |
O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4 cncnc4)C5CC5; O=C(N[CH]1CCN(C1)c2ccccn2) c3nc(ccc3Nc4cncnc4)C5CC5; c1ccnc(c1)N2CC C(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5; c 1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C 4CC4)Nc5cncnc5; O=C(NC1CCN(C1)c1ncccc1)c 1nc(ccc1Nc1cncnc1)C1CC1 |
6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 29838 | JL7 ZINC000002563893 |
2 | C11 H6 F3 N O2 S | InChI=1S/C11H6F3NO2S/c12- 11(13,14)7-3-1-6(2-4-7)9- 15-8(5-18-9)10(16)17/h1-5 H,(H,16,17); NFDUVSSDGPDOLR-UHFFFAOYSA-N |
c1cc(ccc1c2nc(cs2)C(=O)O)C(F)(F)F; c1cc( ccc1c2scc(C(=O)O)n2)C(F)(F)F; OC(=O)c1cs c(n1)c2ccc(cc2)C(F)(F)F |
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid |
| 29839 | JL8 CHEMBL4515048 |
2 | C24 H21 Cl N2 O4 S | InChI=1S/C24H21ClN2O4S/c1 -3-18-19(15-9-10-16(28)21 (25)13(15)2)20-22(26-12-2 7-23(20)32-18)31-17(24(29 )30)11-14-7-5-4-6-8-14/h4 -10,12,17,28H,3,11H2,1-2H 3,(H,29,30)/t17-/m1/s1; RVYMEZGWKUJBHP-QGZVFWFLSA-N |
CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4 ccc(c(c4C)Cl)O; CCc1sc2ncnc(O[C@H](Cc3cc ccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C; CCc1sc 2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O )c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3c cccc3)C(=O)O)c4ccc(c(c4C)Cl)O |
(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
| 29840 | JL9 CHEMBL3593715 ZINC000072341821 |
2 | C18 H23 N5 O | InChI=1S/C18H23N5O/c24-17 -15-3-1-2-4-16(15)20-18(2 1-17)23-11-9-22(10-12-23) 13-14-5-7-19-8-6-14/h5-8H ,1-4,9-13H2,(H,20,21,24); NZSKSXWSNJEOQY-UHFFFAOYSA-N |
c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N 3; O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccnc c4 |
2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one |
| 29841 | JLA CHEMBL1500396 ZINC000000239446 |
1 | C12 H15 N O2 | InChI=1S/C12H15NO2/c14-12 (15)10-4-6-11(7-5-10)13-8 -2-1-3-9-13/h4-7H,1-3,8-9 H2,(H,14,15); DGJNUESQBVPXAY-UHFFFAOYSA-N |
c1cc(ccc1C(=O)O)N2CCCCC2; C1CCN(CC1)c2cc c(C(=O)O)cc2; OC(=O)c1ccc(cc1)N2CCCCC2 |
4-(piperidin-1-yl)benzoic acid |
| 29842 | JLB CHEMBL4529278 |
1 | C19 H17 N3 O3 S | InChI=1S/C19H17N3O3S/c1-3 -14-15(12-4-5-13-11(8-12) 6-7-20-13)16-17(25-10(2)1 9(23)24)21-9-22-18(16)26- 14/h4-10,20H,3H2,1-2H3,(H ,23,24)/t10-/m1/s1; WBVIAMZVXIOLIK-SNVBAGLBSA-N |
CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3 )cc[nH]4; CCc1sc2ncnc(O[CH](C)C(O)=O)c2c 1c3ccc4[nH]ccc4c3; CCc1c(c2c(ncnc2s1)O[C @H](C)C(=O)O)c3ccc4c(c3)cc[nH]4; CCc1sc2 ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c 3 |
(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid |
| 29843 | JLC | 1 | C17 H14 N6 O | InChI=1S/C17H14N6O/c1-22- 11-13(10-19-22)20-17(24)1 5-9-14(12-5-3-2-4-6-12)21 -16-7-8-18-23(15)16/h2-11 H,1H3,(H,20,24); BGOUSPIMCWXCLA-UHFFFAOYSA-N |
Cn1cc(cn1)NC(=O)c2cc(nc3n2ncc3)c4ccccc4; Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1 |
~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide |
| 29844 | JLD CHEMBL4971536 ZINC000002529787 |
1 | C13 H18 F N O | InChI=1S/C13H18FNO/c1-15- 7-6-13(11(8-15)9-16)10-2- 4-12(14)5-3-10/h2-5,11,13 ,16H,6-9H2,1H3/t11-,13-/m 0/s1; CXRHUYYZISIIMT-AAEUAGOBSA-N |
CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F; CN1 CC[CH]([CH](CO)C1)c2ccc(F)cc2; c2(C1CCN( C)CC1CO)ccc(cc2)F; CN1CC[C@H]([C@H](CO)C 1)c2ccc(F)cc2; CN1CCC(C(C1)CO)c2ccc(cc2) F |
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol |
| 29845 | JLE CHEMBL4436725 |
4 | C25 H22 N4 O2 S | InChI=1S/C25H22N4O2S/c1-2 -20-21(17-9-6-10-18-16(17 )11-12-26-18)22-23(27-14- 28-24(22)32-20)29-19(25(3 0)31)13-15-7-4-3-5-8-15/h 3-12,14,19,26H,2,13H2,1H3 ,(H,30,31)(H,27,28,29)/t1 9-/m1/s1; IZDAFHXFYWJQKU-LJQANCHMSA-N |
CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c 4cccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)N[C@H ](Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5; CCc 1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4c ccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)NC(Cc3c cccc3)C(=O)O)c4cccc5c4cc[nH]5 |
(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| 29846 | JLG CHEMBL1426654 ZINC000000158692 |
5 | C8 H5 N O2 S2 | InChI=1S/C8H5NO2S2/c10-8( 11)5-4-13-7(9-5)6-2-1-3-1 2-6/h1-4H,(H,10,11); FGKCNTGJZXHKFJ-UHFFFAOYSA-N |
c2c(c1scc(C(=O)O)n1)scc2; OC(=O)c1csc(n1 )c2sccc2; c1cc(sc1)c2nc(cs2)C(=O)O |
2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid |
| 29847 | JLH CHEMBL4472351 |
1 | C31 H35 Cl N4 O4 S | InChI=1S/C31H35ClN4O4S/c1 -4-25-26(22-10-11-23(28(3 2)20(22)2)39-17-16-36-14- 12-35(3)13-15-36)27-29(33 -19-34-30(27)41-25)40-24( 31(37)38)18-21-8-6-5-7-9- 21/h5-11,19,24H,4,12-18H2 ,1-3H3,(H,37,38)/t24-/m1/ s1; ORTDLNZBBWXSKF-XMMPIXPASA-N |
CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c 4ccc(OCCN5CCN(C)CC5)c(Cl)c4C; CCc1sc2ncn c(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN 5CCN(C)CC5)c(Cl)c4C; CCc1c(c2c(ncnc2s1)O C(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5C CN(CC5)C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc ccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5) C |
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
| 29848 | JLI | 4 | C18 H14 N6 O3 | InChI=1S/C18H14N6O3/c1-23 -15(12(9-19-23)17(26)27)1 6(25)21-14-7-8-24-10-13(2 0-18(24)22-14)11-5-3-2-4- 6-11/h2-10H,1H3,(H,26,27) (H,20,21,22,25); KHJRVZTUYGBHAC-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c 4ccccc4; Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc( nc3n2)c4ccccc4; OC(=O)c1cnn(C)c1C(=O)Nc1 ccn2cc(nc2n1)c1ccccc1 |
1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid |
| 29849 | JLJ CHEMBL384065 ZINC000035010620 |
1 | C17 H18 N4 O2 | InChI=1S/C17H18N4O2/c1-12 (2)7-9-23-15-10-14(5-4-13 (15)11-18)20-17-19-8-6-16 (21-17)22-3/h4-8,10H,9H2, 1-3H3,(H,19,20,21); VFPQRVJYEMSZLR-UHFFFAOYSA-N |
COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1; C C(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C; N#Cc 1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2 |
4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile |
| 29850 | JLK CHEMBL4458675 |
1 | C24 H23 N3 O2 S | InChI=1S/C24H23N3O2S/c1-3 -19-20(17-12-8-7-9-15(17) 2)21-22(25-14-26-23(21)30 -19)27-18(24(28)29)13-16- 10-5-4-6-11-16/h4-12,14,1 8H,3,13H2,1-2H3,(H,28,29) (H,25,26,27)/t18-/m1/s1; BJYZTAWEBOABQO-GOSISDBHSA-N |
CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c 4ccccc4C; CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3 )C(=O)O)c4ccccc4C; CCc1sc2ncnc(N[C@H](Cc 3ccccc3)C(O)=O)c2c1c4ccccc4C; CCc1c(c2c( ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4 C |
(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| 29851 | JLL | 4 | C48 H60 N12 O12 S4 | InChI=1S/C48H60N12O12S4/c 61-41(7-3-1-5-39-43-35(21 -73-39)57-47(65)59-43)55- 37(23-75(67,68)69)45(63)4 9-19-29-31-13-9-25(51-31) 17-27-11-15-33(53-27)30(3 4-16-12-28(54-34)18-26-10 -14-32(29)52-26)20-50-46( 64)38(24-76(70,71)72)56-4 2(62)8-4-2-6-40-44-36(22- 74-40)58-48(66)60-44/h9-1 8,25,31,35-40,43-44,51,54 H,1-8,19-24H2,(H,49,63)(H ,50,64)(H,55,61)(H,56,62) (H2,57,59,65)(H2,58,60,66 )(H,67,68,69)(H,70,71,72) /b27-17-,28-18-,32-29-,34 -30-/t25-,31+,35+,36+,37+ ,38+,39+,40+,43+,44+/m1/s 1; GOHRVMOEJJKEAR-NBUULTOJSA-N |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@@H ](CS(=O)(=O)O)C(=O)NC/C/3=C/4\C=CC(=N4)/ C=C\5/C=C/C(=C(/C6=N/C(=C\[C@H]7C=C[C@@H ]3N7)/C=C6)\CNC(=O)[C@H](CS(=O)(=O)O)NC( =O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)/ N5)NC(=O)N2; C1C2C(C(S1)CCCCC(=O)NC(CS(= O)(=O)O)C(=O)NCC3=C4C=CC(=N4)C=C5C=CC(=C (C6=NC(=CC7C=CC3N7)C=C6)CNC(=O)C(CS(=O)( =O)O)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)N5)NC( =O)N2; O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1 SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N 4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC (=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC( =C[CH]9N[CH]3C=C9)C=C8)C=C5; O[S](=O)(=O )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O) N[C@H]12)C(=O)NC/C3=C/4C=CC(=N/4)\C=C5/N \C(=C(CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)C CCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)/C8=NC (=C\[C@@H]9N[C@H]3C=C9)/C=C8)C=C5 |
(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid; Iron-Porphyrin |
| 29852 | JLM ZINC000000107768 |
3 | C10 H8 O3 | InChI=1S/C10H8O3/c1-6-7-4 -2-3-5-8(7)13-9(6)10(11)1 2/h2-5H,1H3,(H,11,12); YMZTUCZCQMQFMK-UHFFFAOYSA-N |
c12c(C)c(C(O)=O)oc1cccc2; Cc1c(oc2ccccc1 2)C(O)=O; Cc1c2ccccc2oc1C(=O)O |
3-methyl-1-benzofuran-2-carboxylic acid |
| 29853 | JLN ZINC000098209052 |
2 | C10 H14 N3 O10 P | InChI=1S/C10H14N3O10P/c14 -3-12-8-5(10(17)18)11-2-1 3(8)9-7(16)6(15)4(23-9)1- 22-24(19,20)21/h2-4,6-7,9 ,15-16H,1H2,(H,12,14)(H,1 7,18)(H2,19,20,21)/t4-,6- ,7-,9-/m1/s1; UEBVPQPUWAADHX-FJGDRVTGSA-N |
c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O )C(=O)O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)O; O[CH ]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc( C(O)=O)c2NC=O; O[C@H]1[C@@H](O)[C@@H](O[ C@@H]1CO[P](O)(O)=O)n2cnc(C(O)=O)c2NC=O |
5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID |
| 29854 | JLO | 2 | C18 H21 N O | InChI=1S/C18H21NO/c1-14(8 -11-20)6-7-15-12-16-4-2-9 -19-10-3-5-17(13-15)18(16 )19/h6-8,11-13H,2-5,9-10H 2,1H3/b7-6+,14-8+; LJFLJZQWTCHPOI-MDVYSFJGSA-N |
CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2; CC(=C C=O)C=Cc1cc2CCCN3CCCc(c1)c23; CC(=C/C=O) \C=C\c1cc2CCCN3CCCc(c1)c23; c13cc(cc2c1N (CCC2)CCC3)[C@H]=C/C(C)=C/C=O; C/C(=C\C= O)/C=C/c1cc2c3c(c1)CCCN3CCC2 |
(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal |
| 29855 | JLP | 0 | C14 H21 N3 O4 | InChI=1S/C14H21N3O4/c1-9- 13(19)11(10(8-18)6-17-9)7 -16-5-3-2-4-12(15)14(20)2 1/h6-7,12,18-19H,2-5,8,15 H2,1H3,(H,20,21)/b16-7+/t 12-/m0/s1; HTUZUUIBHXGHPK-QFULYMJESA-N |
Cc1ncc(CO)c(C=NCCCC[C@H](N)C(O)=O)c1O; C c1ncc(CO)c(C=NCCCC[CH](N)C(O)=O)c1O; Cc1 c(c(c(cn1)CO)/C=N/CCCC[C@@H](C(=O)O)N)O; Cc1c(c(c(cn1)CO)C=NCCCCC(C(=O)O)N)O |
(2S)-2-azanyl-6-[E-[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylideneamino]hexanoic acid |
| 29856 | JLQ ZINC000032793798 |
6 | C35 H70 N O8 P | InChI=1S/C35H70NO8P/c1-3- 5-7-9-11-13-15-16-18-19-2 1-23-25-27-34(37)41-31-33 (32-43-45(39,40)42-30-29- 36)44-35(38)28-26-24-22-2 0-17-14-12-10-8-6-4-2/h33 H,3-32,36H2,1-2H3,(H,39,4 0)/t33-/m1/s1; MMLCPRRXWWDUCM-MGBGTMOVSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O CCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCC C(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC CCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O )(=O)OCCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCC CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O) CCCCCCCCCCCCC |
[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate; 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine; PE(16:0/14:0) |
| 29857 | JLR | 4 | C24 H15 F3 N4 O2 | InChI=1S/C24H15F3N4O2/c25 -24(26,27)33-18-8-4-7-17( 15-18)30-14-12-22(32)23(2 9-30)21-11-13-28-31(21)20 -10-3-6-16-5-1-2-9-19(16) 20/h1-15H; NIQZPERINOHQPA-UHFFFAOYSA-N |
FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccn n3c4cccc5ccccc45; FC(F)(F)Oc1cccc(c1)N1C =CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12; c1cc c2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5ccc c(c5)OC(F)(F)F |
3-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one |
| 29858 | JLS ZINC000098209053 |
6 | C48 H93 N O9 | InChI=1S/C48H93NO9/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-25-27-29-31- 33-35-37-43(52)49-40(39-5 7-48-47(56)46(55)45(54)42 (38-50)58-48)44(53)41(51) 36-34-32-30-28-26-16-14-1 2-10-8-6-4-2/h17-18,40-42 ,44-48,50-51,53-56H,3-16, 19-39H2,1-2H3,(H,49,52)/b 18-17-/t40-,41+,42+,44-,4 5-,46-,47+,48-/m0/s1; QMLKBWVXCMTWOZ-WWHSRKRPSA-N |
CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O) O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)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)CCCCCCCCCCCCC\C=C/CCCCCCCC; O=C(NC (COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCC CCCCC)CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCC CCCCCCCC[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)CC CCCCCCCCCCC/C=C\CCCCCCCC)O)O; CCCCCCCCCC CCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[ CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCCC =CCCCCCCCC |
(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide; PBS-44 |
| 29859 | JLT | 2 | C8 H18 O10 P2 | InChI=1S/C8H18O10P2/c9-6- 4(1-2-19(12,13)14)18-5(3- 20(15,16)17)7(10)8(6)11/h 4-11H,1-3H2,(H2,12,13,14) (H2,15,16,17)/t4-,5+,6-,7 +,8+/m0/s1; BSBIMNCSLGLJLO-BZCSJUTBSA-N |
C(CP(=O)(O)O)[C@H]1[C@@H]([C@H]([C@@H]([ C@H](O1)CP(=O)(O)O)O)O)O; O[CH]1[CH](O)[ CH](CC[P](O)(O)=O)O[CH](C[P](O)(O)=O)[CH ]1O; O[C@@H]1[C@@H](O)[C@H](CC[P](O)(O)= O)O[C@H](C[P](O)(O)=O)[C@H]1O; C(CP(=O)( O)O)C1C(C(C(C(O1)CP(=O)(O)O)O)O)O |
3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-D-glycero-D-gulo-octitol; [(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-(2-phosphonoethyl)oxan-2-yl]methylphosphonic acid |
| 29860 | JLU | 2 | C21 H25 F N10 O10 P2 | InChI=1S/C21H25FN10O10P2/ c22-12-15-11(40-20(12)32- 7-27-13-16(23)25-5-26-17( 13)32)4-39-43(34,35)41-10 -2-9(1-8(10)3-38-44(36,37 )42-15)31-6-28-14-18(31)2 9-21(24)30-19(14)33/h5-12 ,15,20H,1-4H2,(H,34,35)(H ,36,37)(H2,23,25,26)(H3,2 4,29,30,33)/t8-,9-,10+,11 -,12-,15-,20-/m1/s1; MBBQTFXWIHOYHK-HRPBTLETSA-N |
NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O [CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH] 4C3)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=O)c2n cn([C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@ @H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4 C3)n6cnc7c(N)ncnc67)c2N1; c1nc(c2c(n1)n( cn2)C3C(C4C(O3)COP(=O)(OC5CC(CC5COP(=O)( O4)O)n6cnc7c6NC(=NC7=O)N)O)F)N; c1nc(c2c (n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO P(=O)(O[C@H]5C[C@@H](C[C@@H]5COP(=O)(O4) O)n6cnc7c6NC(=NC7=O)N)O)F)N |
9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one |
| 29861 | JLV ZINC000005412926 |
1 | C8 H16 N2 S | InChI=1S/C8H16N2S/c1-9-8( 11)10-7-5-3-2-4-6-7/h7H,2 -6H2,1H3,(H2,9,10,11); PRAZUYSYQSKVQL-UHFFFAOYSA-N |
CNC(=S)NC1CCCCC1; C1CCCC(NC(NC)=S)C1 | N-cyclohexyl-N'-methylthiourea |
| 29862 | JLW CHEMBL5433301 |
1 | C22 H29 N5 O5 S | InChI=1S/C22H29N5O5S/c1-1 2-8-10-14(17(28)16(12)21( 29)27(6)7)23-19-20(26-33( 30,31)25-19)24-18(22(3,4) 5)15-11-9-13(2)32-15/h8-1 1,18,28H,1-7H3,(H,23,25)( H,24,26)/t18-/m0/s1; MAYXLCLBDVEYAL-SFHVURJKSA-N |
CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2 N[CH](c3oc(C)cc3)C(C)(C)C)c1O; CN(C)C(=O )c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c 3oc(C)cc3)C(C)(C)C)c1O; Cc1ccc(c(c1C(=O) N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc( o3)C)C(C)(C)C; Cc1ccc(c(c1C(=O)N(C)C)O)N C2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C |
3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide |
| 29863 | JLX CHEMBL1802612 ZINC000009451208 |
2 | C16 H13 F3 N6 | InChI=1S/C16H13F3N6/c17-1 6(18,19)15-23-22-14-6-5-1 3(24-25(14)15)20-8-7-10-9 -21-12-4-2-1-3-11(10)12/h 1-6,9,21H,7-8H2,(H,20,24); FZKFDCYCUKXFBX-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C( F)(F)F; FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4cc ccc34)nn12 |
N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| 29864 | JLY ZINC000000107350 |
1 | C14 H13 N O S | InChI=1S/C14H13NOS/c1-16- 11-4-2-10(3-5-11)14-12-7- 9-17-13(12)6-8-15-14/h2-5 ,7,9H,6,8H2,1H3; BYZQPJHAZYJXRH-UHFFFAOYSA-N |
COc1ccc(cc1)C2=NCCc3c2ccs3; c23c(C(c1ccc (OC)cc1)=NCC2)ccs3; COc1ccc(cc1)C2=NCCc3 sccc23 |
4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine |
| 29865 | JLZ ZINC000000127650 |
1 | C8 H9 F N2 | InChI=1S/C8H9FN2/c1-5-2-3 -6(8(10)11)4-7(5)9/h2-4H, 1H3,(H3,10,11); PWQHQNWOXBOOTJ-UHFFFAOYSA-N |
[H]/N=C(/c1ccc(c(c1)F)C)\N; Cc1ccc(cc1F) C(=N)N; Fc1cc(C(=[N@H])N)ccc1C; Cc1ccc(c c1F)C(N)=N |
3-fluoro-4-methylbenzenecarboximidamide |
| 29866 | JM0 CHEMBL1085374 ZINC000049037523 |
4 | C15 H19 N5 O3 S | InChI=1S/C15H19N5O3S/c1-5 -6-11-16-9(2)13-14(19-24( 4,21)22)17-10-7-8-12(23-3 )18-15(10)20(11)13/h7-8H, 5-6H2,1-4H3,(H,17,19); WYHTXPAKFZNNJB-UHFFFAOYSA-N |
CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O) =O; CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc 2CCC; CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O )(=O)C)C |
N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide |
| 29867 | JM1 | 1 | C23 H12 F N3 O3 Ru | InChI=1S/C17H8FN3O2.C5H5. CO.Ru/c18-7-5-9-12-13(17( 23)21-16(12)22)11-8-3-1-2 -4-10(8)20-15(11)14(9)19- 6-7;1-2-4-5-3-1;1-2;/h1-6 H,(H2,19,20,21,22,23);1-5 H;;/q;;2*+1/p-1; IGUXRLCWWSQJKI-UHFFFAOYSA-M |
c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([ N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+] ; Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)( C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)N C(=O)c%10%11; Fc6cn%11[Ru]4132(C5C1C2C3C 45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c 8c%10c9cccc%10 |
FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX |
| 29868 | JM2 ZINC000044713351 |
2 | C8 H17 N3 O2 S | InChI=1S/C8H17N3O2S/c1-14 -5-7(10)11-4-2-3-6(9)8(12 )13/h6H,2-5,9H2,1H3,(H2,1 0,11)(H,12,13)/t6-/m0/s1; VXQPBNRYLWZLLJ-LURJTMIESA-N |
[H]/N=C(\CSC)/NCCC[C@@H](C(=O)O)N; CSCC( =N)NCCCC(C(=O)O)N; CSCC(=N)NCCC[C@H](N)C (O)=O; O=C(O)C(N)CCCNC(=[N@H])CSC; CSCC( =N)NCCC[CH](N)C(O)=O |
N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine |
| 29869 | JM3 CHEMBL5194581 ZINC000019346414 |
2 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c17-1 3-4-3-11(10-16-6-8-18-9-7 -16)12-2-1-5-15-14(12)13/ h1-5,17H,6-10H2; AKUILKRKGZEPQD-UHFFFAOYSA-N |
Oc1ccc(CN2CCOCC2)c3cccnc13; c1cc2c(ccc(c 2nc1)O)CN3CCOCC3 |
5-(morpholin-4-ylmethyl)quinolin-8-ol |
| 29870 | JM4 ZINC000044713555 |
2 | C11 H23 N3 O2 S | InChI=1S/C11H23N3O2S/c1-8 (2)17-7-5-10(13)14-6-3-4- 9(12)11(15)16/h8-9H,3-7,1 2H2,1-2H3,(H2,13,14)(H,15 ,16)/t9-/m0/s1; YRGYNHWJLFBYTL-VIFPVBQESA-N |
CC(C)SCCC(=N)NCCC[C@H](N)C(O)=O; CC(C)SC CC(=N)NCCC[CH](N)C(O)=O; CC(C)SCCC(=N)NC CCC(C(=O)O)N; [H]/N=C(/CCSC(C)C)\NCCC[C@ @H](C(=O)O)N; O=C(O)C(N)CCCNC(=[N@H])CCS C(C)C |
N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine |
| 29871 | JM5 ZINC000044713550 |
2 | C10 H21 N3 O2 S | InChI=1S/C10H21N3O2S/c1-2 -6-16-7-9(12)13-5-3-4-8(1 1)10(14)15/h8H,2-7,11H2,1 H3,(H2,12,13)(H,14,15)/t8 -/m0/s1; RLVQEZKGBMYDBZ-QMMMGPOBSA-N |
[H]/N=C(/CSCCC)\NCCC[C@@H](C(=O)O)N; CCC SCC(=N)NCCC[CH](N)C(O)=O; CCCSCC(=N)NCCC [C@H](N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C SCCC; CCCSCC(=N)NCCCC(C(=O)O)N |
N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine |
| 29872 | JM6 ZINC000044713549 |
4 | C10 H21 N3 O2 S | InChI=1S/C10H21N3O2S/c1-1 6-7-3-5-9(12)13-6-2-4-8(1 1)10(14)15/h8H,2-7,11H2,1 H3,(H2,12,13)(H,14,15)/t8 -/m0/s1; BHXCYHGJTSQWOB-QMMMGPOBSA-N |
CSCCCC(=N)NCCC[C@H](N)C(O)=O; [H]/N=C(/C CCSC)\NCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCC NC(=[N@H])CCCSC; CSCCCC(=N)NCCCC(C(=O)O) N; CSCCCC(=N)NCCC[CH](N)C(O)=O |
N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine |
| 29873 | JM7 ZINC000044713378 |
6 | C9 H19 N3 O2 S | InChI=1S/C9H19N3O2S/c1-2- 15-6-8(11)12-5-3-4-7(10)9 (13)14/h7H,2-6,10H2,1H3,( H2,11,12)(H,13,14)/t7-/m0 /s1; GKZCWWBQARDOFD-ZETCQYMHSA-N |
O=C(O)C(N)CCCNC(=[N@H])CSCC; [H]/N=C(\CS CC)/NCCC[C@@H](C(=O)O)N; CCSCC(=N)NCCC[C @H](N)C(O)=O; CCSCC(=N)NCCCC(C(=O)O)N; C CSCC(=N)NCCC[CH](N)C(O)=O |
N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine |
| 29874 | JM8 ZINC000044713328 |
4 | C10 H21 N3 O2 S | InChI=1S/C10H21N3O2S/c1-2 -16-7-5-9(12)13-6-3-4-8(1 1)10(14)15/h8H,2-7,11H2,1 H3,(H2,12,13)(H,14,15)/t8 -/m0/s1; HAZXKSBWYNTCGM-QMMMGPOBSA-N |
[H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N; CCS CCC(=N)NCCC[C@H](N)C(O)=O; CCSCCC(=N)NCC C[CH](N)C(O)=O; CCSCCC(=N)NCCCC(C(=O)O)N ; O=C(O)C(N)CCCNC(=[N@H])CCSCC |
N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine |
| 29875 | JM9 | 9 | C48 H92 O6 | InChI=1S/C48H92O6/c1-6-7- 8-9-10-11-12-13-18-25-30- 35-40-48(51)54-45(41-52-4 6(49)38-33-28-23-19-14-16 -21-26-31-36-43(2)3)42-53 -47(50)39-34-29-24-20-15- 17-22-27-32-37-44(4)5/h43 -45H,6-42H2,1-5H3; FXZBBNDITVPQLC-UHFFFAOYSA-N |
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC C(C)C)COC(=O)CCCCCCCCCCCC(C)C |
1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate |
| 29876 | JMA ZINC000004339088 |
1 | C11 H12 Cl2 N2 O | InChI=1S/C11H12Cl2N2O/c12 -8-5-10-11(6-9(8)13)15(7- 14-10)3-1-2-4-16/h5-7,16H ,1-4H2; FITCEBBVLDFPRJ-UHFFFAOYSA-N |
OCCCCn1cnc2cc(Cl)c(Cl)cc12; c1c(c(Cl)cc2 n(CCCCO)cnc12)Cl; c1c2c(cc(c1Cl)Cl)n(cn2 )CCCCO |
4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol |
| 29877 | JMB | 1 | C16 H19 Cl N | InChI=1S/C16H18ClN/c1-2-1 0-18-12-13-8-9-15(16(17)1 1-13)14-6-4-3-5-7-14/h3-9 ,11,18H,2,10,12H2,1H3/p+1; IROJKMDTRUNFOC-UHFFFAOYSA-O |
CCC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CCC[NH 2+]Cc1ccc(c(Cl)c1)c2ccccc2 |
(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium |
| 29878 | JMC | 0 | C11 H20 N3 O8 P | InChI=1S/C11H20N3O8P/c1-1 3-7(12)3-4-14(11(13)16)10 -9(20-2)8(15)6(22-10)5-21 -23(17,18)19/h3-4,6-10,15 H,5,12H2,1-2H3,(H2,17,18, 19)/t6-,7-,8-,9-,10-/m1/s 1; BKSKIJTVQSZCSV-VVULQXIFSA-N |
CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O) OC)N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O [CH]1N2C=C[CH](N)N(C)C2=O; CN1C(C=CN(C1= O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O )O)O)OC)N; CO[C@@H]1[C@H](O)[C@@H](CO[P] (O)(O)=O)O[C@H]1N2C=C[C@H](N)N(C)C2=O |
[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 29879 | JMD CHEMBL4534422 ZINC000000167006 |
1 | C9 H9 N O | InChI=1S/C9H9NO/c10-7-9-3 -1-8(2-4-9)5-6-11/h1-4,11 H,5-6H2; RBSJBNYPTGMZIH-UHFFFAOYSA-N |
OCCc1ccc(cc1)C#N; c1cc(ccc1CCO)C#N; C(c1 ccc(CCO)cc1)#N |
4-(2-hydroxyethyl)benzonitrile |
| 29880 | JME | 4 | C23 H19 N7 O2 | InChI=1S/C23H19N7O2/c1-28 -21(17(12-25-28)23(32)29- 8-5-9-29)22(31)27-18-10-2 0-26-19(15-6-3-2-4-7-15)1 4-30(20)13-16(18)11-24/h2 -4,6-7,10,12-14H,5,8-9H2, 1H3,(H,27,31); MSIQVBJCIZEEHP-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1 ccccc1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O )Nc3cc4nc(cn4cc3C#N)c5ccccc5; Cn1c(c(cn1 )C(=O)N2CCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5c cccc5 |
4-(azetidine-1-carbonyl)-N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide |
| 29881 | JMF | 11 | C21 H24 N6 O2 | InChI=1S/C21H24N6O2/c1-2- 3-4-10-23-20(28)16-5-7-18 (8-6-16)27-13-19(24-15-27 )25-21(29)17-9-11-26(12-1 7)14-22/h1,5-8,13-15,17,2 2H,3-4,9-12H2,(H,23,28)(H ,25,29)/b22-14+/t17-/m0/s 1; KKFJHFIPJQGQCG-NIZGNDASSA-N |
N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc 3)C(=O)NCCCC#C; C#CCCCNC(=O)c1ccc(cc1)n2 cc(nc2)NC(=O)C3CCN(C3)C=N; [H]/N=C/N1CC[ C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)N CCCC#C; N=CN1CC[CH](C1)C(=O)Nc2cn(cn2)c3 ccc(cc3)C(=O)NCCCC#C |
(3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide; (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of |
| 29882 | JMG CHEMBL3951007 ZINC000000158686 |
4 | C11 H8 O2 S | InChI=1S/C11H8O2S/c12-11( 13)10-7-6-9(14-10)8-4-2-1 -3-5-8/h1-7H,(H,12,13); QGMFBCDNJUZQBZ-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(s2)C(=O)O; c2c(c1ccc(C(O )=O)s1)cccc2; OC(=O)c1sc(cc1)c2ccccc2 |
5-phenylthiophene-2-carboxylic acid |
| 29883 | JMH | 0 | C10 H16 N3 O8 P | InChI=1S/C10H16N3O8P/c1-1 2-6(11)2-3-13(10(12)16)9- 8(15)7(14)5(21-9)4-20-22( 17,18)19/h2-3,5,7-9,11,14 -15H,4H2,1H3,(H2,17,18,19 )/b11-6-/t5-,7-,8-,9-/m1/ s1; ZEGVEFNYAXGPPR-MJSKEWNISA-N |
CN1C(=N)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O )O)O; [H]/N=C\1/C=CN(C(=O)N1C)[C@H]2[C@@ H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; CN1C (=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@ @H](O)[C@H]2O)C1=O; CN1C(=N)C=CN([CH]2O[ CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O |
3-Methylcytidine- 5'-monophosphate |
| 29884 | JMI | 4 | C16 H23 N O7 | InChI=1S/C16H23NO7/c1-9(1 9)17-7-6-10-2-4-11(5-3-10 )23-16-15(22)14(21)13(20) 12(8-18)24-16/h2-5,12-16, 18,20-22H,6-8H2,1H3,(H,17 ,19)/t12-,13-,14+,15+,16+ /m1/s1; JVYCDFJBIOIPDL-OWYFMNJBSA-N |
CC(=O)NCCc1ccc(cc1)O[C@@H]2[C@H]([C@H]([ C@@H]([C@H](O2)CO)O)O)O; CC(=O)NCCc1ccc( O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1; CC(=O)NCCc1ccc(cc1)OC2C(C(C(C(O2)CO)O)O )O; CC(=O)NCCc1ccc(O[C@H]2O[C@H](CO)[C@@ H](O)[C@H](O)[C@@H]2O)cc1 |
~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide |
| 29885 | JMJ CHEMBL1308236 ZINC000000364057 |
1 | C8 H7 N3 O2 S2 | InChI=1S/C8H7N3O2S2/c1-14 -8-11-10-7(15-8)9-6(12)5- 3-2-4-13-5/h2-4H,1H3,(H,9 ,10,12); OEGYSMUYNKDGCN-UHFFFAOYSA-N |
CSc1sc(NC(=O)c2occc2)nn1; c2coc(C(Nc1nnc (SC)s1)=O)c2; CSc1nnc(s1)NC(=O)c2ccco2 |
N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide |
| 29886 | JMK | 1 | C20 H20 N4 S | InChI=1S/C20H20N4S/c1-2-6 -17-16(5-1)15(13-21-17)14 -23-9-11-24(12-10-23)20-2 2-18-7-3-4-8-19(18)25-20/ h1-8,13,21H,9-12,14H2; RCRIPVWIXYCQFS-UHFFFAOYSA-N |
C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4 ; c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5cc ccc5s4 |
2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole |
| 29887 | JML | 4 | C19 H17 N3 O2 | InChI=1S/C19H17N3O2/c1-19 (2)12-8-9-13-16(15(12)17( 23)22-18(19)24)21-14(20-1 3)10-11-6-4-3-5-7-11/h3-9 H,10H2,1-2H3,(H,20,21)(H, 22,23,24); UGKFKEYUQJUJCE-UHFFFAOYSA-N |
CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccc cc4)C; O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4cccc c4)[NH]c3c12; CC1(C)C(=O)NC(=O)c2c3[nH]c (Cc4ccccc4)nc3ccc12 |
2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione |
| 29888 | JMM CHEMBL1330545 ZINC000000970783 |
21 | C13 H16 N2 O3 | InChI=1S/C13H16N2O3/c16-1 2(10-3-4-10)14-5-7-15(8-6 -14)13(17)11-2-1-9-18-11/ h1-2,9-10H,3-8H2; SMBREKYBPARCFW-UHFFFAOYSA-N |
O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3; C3N(C( =O)C1CC1)CCN(C(c2ccco2)=O)C3; c1cc(oc1)C (=O)N2CCN(CC2)C(=O)C3CC3 |
[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone |
| 29889 | JMN | 2 | C16 H21 N O2 | InChI=1S/C16H21NO2/c1-4-8 -17-9-7-16(15(18)11-17)19 -14-6-5-12(2)13(3)10-14/h 1,5-6,10,15-16,18H,7-9,11 H2,2-3H3/t15-,16-/m0/s1; DUHWBGRBPQCVNS-HOTGVXAUSA-N |
Cc1ccc(cc1C)OC2CCN(CC2O)CC#C; Cc1ccc(O[C @H]2CCN(CC#C)C[C@@H]2O)cc1C; Cc1ccc(cc1C )O[C@H]2CCN(C[C@@H]2O)CC#C; Cc1ccc(O[CH] 2CCN(CC#C)C[CH]2O)cc1C |
(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol |
| 29890 | JMO | 0 | C9 H14 N2 O4 | InChI=1S/C9H14N2O4/c1-6(1 1-2)9(14)15-7(8(12)13)4-3 -5-10/h6-7,11H,3-4H2,1-2H 3,(H,12,13)/t6-,7+/m0/s1; DHDJOACTYANFTO-NKWVEPMBSA-N |
CC(C(=O)OC(CCC#N)C(=O)O)NC; C[C@@H](C(=O )O[C@H](CCC#N)C(=O)O)NC; CN[C@@H](C)C(=O )O[C@H](CCC#N)C(O)=O; CN[CH](C)C(=O)O[CH ](CCC#N)C(O)=O |
(2R)-4-cyano-2-[(2~{S})-2-(methylamino)propanoyl]oxy-butanoic acid |
| 29891 | JMP ZINC000010715425 |
2 | C17 H17 N O4 | InChI=1S/C17H17NO4/c1-11( 2)22-13-7-5-6-12(10-13)18 -16(19)14-8-3-4-9-15(14)1 7(20)21/h3-11H,1-2H3,(H,1 8,19)(H,20,21); KYJJIYQTBSEESE-UHFFFAOYSA-N |
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O; CC (C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1 |
2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid; N-(3-Isopropoxy-phenyl)-phthalamicacid |
| 29892 | JMQ CHEMBL493456 ZINC000038878792 |
2 | C12 H16 N4 O4 | InChI=1S/C12H16N4O4/c17-4 -7-11(19)8(18)3-16(7)2-6- 1-13-10-9(6)14-5-15-12(10 )20/h1,5,7-8,11,13,17-19H ,2-4H2,(H,14,15,20)/t7-,8 +,11-/m1/s1; OKGGSJRJIFFOGK-VHSKPIJISA-N |
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3 C(=O)NC=Nc23; O=C2NC=Nc1c(cnc12)CN3C(C(O )C(O)C3)CO; c1c(c2c([nH]1)C(=O)NC=N2)CN3 CC(C(C3CO)O)O; c1c(c2c([nH]1)C(=O)NC=N2) C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O; OC[CH ]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc2 3 |
7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one |
| 29893 | JMR | 1 | C12 H15 Br Cl N3 O2 S | InChI=1S/C12H15BrClN3O2S/ c13-12-5-10(14)2-1-9(12)7 -20(18,19)16-11-3-4-17(6- 11)8-15/h1-2,5,8,11,15-16 H,3-4,6-7H2/b15-8-/t11-/m 0/s1; JCYNDVNUPRPXTG-LWHXSLQUSA-N |
Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(B r)c1; [H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc 2ccc(cc2Br)Cl; Clc1ccc(C[S](=O)(=O)N[C@H ]2CCN(C2)C=N)c(Br)c1; N=CN1CCC(NS(=O)(=O )Cc2ccc(Cl)cc2Br)C1; c1cc(c(cc1Cl)Br)CS( =O)(=O)NC2CCN(C2)C=N |
1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide |
| 29894 | JMS CHEMBL509 DB00939 ZINC000000001655 |
6 | C14 H11 Cl2 N O2 | InChI=1S/C14H11Cl2NO2/c1- 8-6-7-10(15)13(12(8)16)17 -11-5-3-2-4-9(11)14(18)19 /h2-7,17H,1H3,(H,18,19); SBDNJUWAMKYJOX-UHFFFAOYSA-N |
Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl; Cc1ccc (Cl)c(Nc2ccccc2C(O)=O)c1Cl; Clc2ccc(c(Cl )c2Nc1ccccc1C(=O)O)C |
2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid; meclofenamic acid |
| 29895 | JMT | 2 | C20 H20 N4 O S | InChI=1S/C20H20N4OS/c25-1 5-5-6-17-16(11-15)14(12-2 1-17)13-23-7-9-24(10-8-23 )20-22-18-3-1-2-4-19(18)2 6-20/h1-6,11-12,21,25H,7- 10,13H2; RXEWNCAVTJMLIP-UHFFFAOYSA-N |
Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c 2c1; c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH] c5c4cc(cc5)O |
3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol |
| 29896 | JMU | 4 | C24 H21 N7 O3 | InChI=1S/C24H21N7O3/c1-29 -14-18(24(33)30-7-9-34-10 -8-30)22(28-29)23(32)27-1 9-11-21-26-20(16-5-3-2-4- 6-16)15-31(21)13-17(19)12 -25/h2-6,11,13-15H,7-10H2 ,1H3,(H,27,32); AUIFPDZDQMKKNE-UHFFFAOYSA-N |
Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccc cc4)C(=O)N5CCOCC5; O=C(c1cn(C)nc1C(=O)Nc 1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1; Cn1c c(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc 3C#N)c5ccccc5 |
N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide |
| 29897 | JMV CHEMBL3247405 ZINC000001656239 |
2 | C8 H7 Cl O3 | InChI=1S/C8H7ClO3/c9-6-2- 1-3-7(4-6)12-5-8(10)11/h1 -4H,5H2,(H,10,11); XSBUXVWJQVTYLC-UHFFFAOYSA-N |
c1(cc(OCC(O)=O)ccc1)Cl; OC(=O)COc1cccc(C l)c1; c1cc(cc(c1)Cl)OCC(=O)O |
(3-chlorophenoxy)acetic acid |
| 29898 | JMW | 1 | C20 H19 Cl N4 O S | InChI=1S/C20H19ClN4OS/c21 -14-1-4-19-18(9-14)23-20( 27-19)25-7-5-24(6-8-25)12 -13-11-22-17-3-2-15(26)10 -16(13)17/h1-4,9-11,22,26 H,5-8,12H2; HPPQAIGIZOCWPQ-UHFFFAOYSA-N |
c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc( ccc5s4)Cl; Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc 5ccc(Cl)cc5n4)c2c1 |
3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol |
| 29899 | JMX | 0 | C19 H19 Br N2 O2 | InChI=1S/C19H19BrN2O2/c1- 21-17(19(23)24)10-14-12-2 2(18-5-3-2-4-16(14)18)11- 13-6-8-15(20)9-7-13/h2-9, 12,17,21H,10-11H2,1H3,(H, 23,24)/t17-/m0/s1; GEVMMIKHVGIGMB-KRWDZBQOSA-N |
CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O ; CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C (O)=O; CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(c c3)Br)C(=O)O; CN[C@@H](Cc1cn(Cc2ccc(Br)c c2)c3ccccc13)C(O)=O |
(2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid; SC45647 |
| 29900 | JMY | 1 | C13 H14 F N O3 | InChI=1S/C13H14FNO3/c1-7( 17)15-5-8(6-16)12-11(15)9 -3-2-4-10(14)13(9)18-12/h 2-4,8,11-12,16H,5-6H2,1H3 /t8-,11-,12-/m0/s1; QAMAJYLGSCIONW-UWJYBYFXSA-N |
CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C @H]12; CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO; CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2) F)CO; CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3 [CH]12; c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)C O)F |
1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
| 29901 | JMZ CHEMBL1688215 |
1 | C11 H10 N6 | InChI=1S/C11H10N6/c12-10- 7-2-1-6(5-9(7)16-17-10)8- 3-4-14-11(13)15-8/h1-5H,( H3,12,16,17)(H2,13,14,15); QVWIVWPIJUYRRF-UHFFFAOYSA-N |
n2c(c1ccc(cc1n2)c3nc(ncc3)N)N; Nc1nccc(n 1)c2ccc3c(N)n[nH]c3c2; c1cc2c(cc1c3ccnc( n3)N)[nH]nc2N |
6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine |
| 29902 | JN0 CHEMBL491515 ZINC000014762993 |
2 | C20 H18 O6 | InChI=1S/C20H18O6/c1-10(2 )3-4-11-5-12(6-16(23)19(1 1)24)14-9-26-17-8-13(21)7 -15(22)18(17)20(14)25/h3, 5-9,21-24H,4H2,1-2H3; JOQWUUJQWPZLAT-UHFFFAOYSA-N |
CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c 3C2=O; CC(=CCc1cc(cc(c1O)O)C2=COc3cc(cc( c3C2=O)O)O)C |
3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one; Glycyrrhisoflavone |
| 29903 | JN1 | 2 | C10 H10 N2 O3 S | InChI=1S/C10H10N2O3S/c13- 10-6-12-5-8(11-10)7-3-1-2 -4-9(7)16(12,14)15/h1-4,8 H,5-6H2,(H,11,13)/t8-/m0/ s1; OILUHIZMKUPPSN-QMMMGPOBSA-N |
c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3; O=C1C [N]2C[CH](N1)c3ccccc3[S]2(=O)=O; c1ccc2c (c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3; O=C1 C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O; c1c cc2c(c1)C3CN(S2(=O)=O)CC(=O)N3 |
(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione |
| 29904 | JN2 | 1 | C19 H20 F N O6 | InChI=1S/C19H20FNO6/c20-1 3-6-4-10(5-7-13)11-2-1-3- 12(8-11)18(26)21-19-17(25 )16(24)15(23)14(9-22)27-1 9/h1-8,14-17,19,22-25H,9H 2,(H,21,26)/t14-,15-,16+, 17-,19-/m1/s1; ZNFXGMNTWYBCJQ-OGJJZOIMSA-N |
c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c 3ccc(cc3)F; OC[C@H]1O[C@@H](NC(=O)c2cccc (c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1 O; OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F) cc3)[CH](O)[CH](O)[CH]1O; c1cc(cc(c1)C(= O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO )O)O)O)c3ccc(cc3)F |
3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide |
| 29905 | JN3 CHEMBL240597 DB06777 ZINC000003914808 |
17 | C24 H40 O4 | InChI=1S/C24H40O4/c1-14(4 -7-21(27)28)17-5-6-18-22- 19(9-11-24(17,18)3)23(2)1 0-8-16(25)12-15(23)13-20( 22)26/h14-20,22,25-26H,4- 13H2,1-3H3,(H,27,28)/t14- ,15+,16-,17-,18+,19+,20-, 22+,23+,24-/m1/s1; RUDATBOHQWOJDD-BSWAIDMHSA-N |
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C 4)O)C)O)C; C[C@H](CCC(=O)O)[C@H]1CC[C@@H ]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@ @]3(CC[C@H](C4)O)C)O)C; O=C(O)CCC(C4C3(C (C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C; C [CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[ CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@ H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O )C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@] 12C |
CHENODEOXYCHOLIC ACID; (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID |
| 29906 | JN4 ZINC000095920622 |
4 | C21 H21 N3 O4 S | InChI=1S/C21H21N3O4S/c1-3 -22-21(27)24-11-10-15-16( 13-24)29-19(18(15)20(26)2 8-4-2)23-17(25)12-14-8-6- 5-7-9-14/h3-9H,1-2,10-13H 2,(H,22,27)(H,23,25); WQVFFOUZABKGIL-UHFFFAOYSA-N |
O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C( =O)N\C=C)CC3; C=CNC(=O)N1CCc2c(sc(c2C(=O )OC=C)NC(=O)Cc3ccccc3)C1; C=CNC(=O)N1CCc 2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C |
ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate |
| 29907 | JN5 DB08022 ZINC000016052772 |
1 | C20 H16 N6 S | InChI=1S/C20H16N6S/c21-12 -15(19-25-17-5-1-2-6-18(1 7)27-19)16-8-11-24-20(26- 16)23-10-7-14-4-3-9-22-13 -14/h1-6,8-9,11,13,15H,7, 10H2,(H,23,24,26)/t15-/m1 /s1; RCYPVQCPYKNSTG-OAHLLOKOSA-N |
c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cc cnc4; N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4 cccnc4)n3; N#C[C@@H](c1sc2ccccc2n1)c3ccn c(NCCc4cccnc4)n3; N#CC(c1nc2ccccc2s1)c3n c(ncc3)NCCc4cccnc4 |
(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile |
| 29908 | JN6 | 4 | C20 H19 N7 O3 | InChI=1S/C20H19N7O3/c1-26 -17(14(11-22-26)18(29)21- 8-10-28)19(30)24-16-7-9-2 7-12-15(23-20(27)25-16)13 -5-3-2-4-6-13/h2-7,9,11-1 2,28H,8,10H2,1H3,(H,21,29 )(H,23,24,25,30); DCBNCLCYKVAMBW-UHFFFAOYSA-N |
Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2) c4ccccc4; Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2c cn3cc(nc3n2)c4ccccc4; O=C(NCCO)c1cnn(C)c 1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1 |
N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 29909 | JN7 ZINC000095920623 |
4 | C22 H24 N2 O5 S2 | InChI=1S/C22H24N2O5S2/c1- 2-28-22(27)24-10-9-16-17( 13-24)31-20(23-18(25)12-1 5-8-5-11-30-15)19(16)21(2 6)29-14-6-3-4-7-14/h2,5,8 ,11,14H,1,3-4,6-7,9-10,12 -13H2,(H,23,25); RIZICIJVRFSMJP-UHFFFAOYSA-N |
C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(= O)Cc4cccs4)C1; C=COC(=O)N1CCc2c(C1)sc(NC (=O)Cc3sccc3)c2C(=O)OC4CCCC4; O=C(O\C=C) N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4s ccc4 |
3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate |
| 29910 | JN8 CHEMBL1923065 ZINC000073196356 |
4 | C22 H27 N3 O4 S2 | InChI=1S/C22H27N3O4S2/c1- 2-23-22(28)25-10-9-16-17( 13-25)31-20(24-18(26)12-1 5-8-5-11-30-15)19(16)21(2 7)29-14-6-3-4-7-14/h5,8,1 1,14H,2-4,6-7,9-10,12-13H 2,1H3,(H,23,28)(H,24,26); TWWIEHZKMVMPFQ-UHFFFAOYSA-N |
CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C (=O)OC4CCCC4; O=C(OC1CCCC1)c2c4c(sc2NC(= O)Cc3sccc3)CN(C(=O)NCC)CC4; CCNC(=O)N1CC c2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1 |
cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate |
| 29911 | JN9 | 2 | C42 H60 N10 O5 | InChI=1S/C42H60N10O5/c43- 19-8-6-17-33-38(54)46-20- 9-7-18-34(52-42(44)45)40( 56)51-35(22-27-11-2-1-3-1 2-27)39(55)48-25-29-14-10 -13-28(21-29)23-37(53)49- 36(41(57)50-33)24-30-26-4 7-32-16-5-4-15-31(30)32/h 4-5,10,13-16,21,26-27,33- 36,47H,1-3,6-9,11-12,17-2 0,22-25,43H2,(H,46,54)(H, 48,55)(H,49,53)(H,50,57)( H,51,56)(H4,44,45,52)/t33 -,34+,35+,36-/m0/s1; FYPRNDPBQZMJGG-NZKHRDNMSA-N |
c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCC CC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5 CCCCC5)NC(=N)N)CCCCN; NCCCC[C@@H]1NC(=O) [C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CN C(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCN C1=O)NC(N)=N)c4; NCCCC[CH]1NC(=O)[CH](Cc 2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH ](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N )c4; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H ](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[ C@H](NC1=O)CC3CCCCC3)Cc4c[nH]c5c4cccc5)C CCCN |
1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine; (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside |
| 29912 | JNA ZINC000000126542 |
1 | C11 H11 N O2 S2 | InChI=1S/C11H11NO2S2/c13- 16(14,11-6-2-1-3-7-11)12- 9-10-5-4-8-15-10/h1-8,12H ,9H2; CTZDYZKSKMNXAQ-UHFFFAOYSA-N |
O=[S](=O)(NCc1sccc1)c2ccccc2; c2cc(S(=O) (=O)NCc1sccc1)ccc2; c1ccc(cc1)S(=O)(=O)N Cc2cccs2 |
N-[(thiophen-2-yl)methyl]benzenesulfonamide |
| 29913 | JNB | 1 | C19 H21 N O6 | InChI=1S/C19H21NO6/c21-10 -14-15(22)16(23)17(24)19( 26-14)20-18(25)13-8-6-12( 7-9-13)11-4-2-1-3-5-11/h1 -9,14-17,19,21-24H,10H2,( H,20,25)/t14-,15-,16+,17- ,19-/m1/s1; FEGAJDJNSVSMNR-OGJJZOIMSA-N |
c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([ C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[CH]1O[ CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH] (O)[CH]1O; c1ccc(cc1)c2ccc(cc2)C(=O)NC3C (C(C(C(O3)CO)O)O)O; OC[C@H]1O[C@@H](NC(= O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C @@H]1O |
~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide |
| 29914 | JNC CHEMBL6069244 |
2 | C13 H11 Cl2 N5 | InChI=1S/C13H11Cl2N5/c1-1 6-12-11-10(17-13(15)18-12 )9(19-20-11)6-7-3-2-4-8(1 4)5-7/h2-5H,6H2,1H3,(H,19 ,20)(H,16,17,18); ULSNLRVQBCXMSH-UHFFFAOYSA-N |
CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12; C Nc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl |
5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
| 29915 | JND CHEMBL6215 ZINC000018193916 |
2 | C8 H8 N2 O S | InChI=1S/C8H8N2OS/c1-2-5- 3-6-7(11)9-4-10-8(6)12-5/ h3-4H,2H2,1H3,(H,9,10,11); GXZAQJCUXCKYKB-UHFFFAOYSA-N |
CCc2cc1C(NC=Nc1s2)=O; CCc1sc2N=CNC(=O)c2 c1; CCc1cc2c(s1)N=CNC2=O |
6-ethylthieno[2,3-d]pyrimidin-4(3H)-one |
| 29916 | JNE CHEMBL211000 ZINC000000389644 |
2 | C13 H14 N2 | InChI=1S/C13H14N2/c1-11-6 -5-9-13(15-11)14-10-12-7- 3-2-4-8-12/h2-9H,10H2,1H3 ,(H,14,15); FJZQUYGOKRVORO-UHFFFAOYSA-N |
Cc1cccc(n1)NCc2ccccc2; Cc1cccc(NCc2ccccc 2)n1 |
6-methyl-~{N}-(phenylmethyl)pyridin-2-amine |
| 29917 | JNF CHEMBL482708 DB08023 ZINC000039079624 |
1 | C18 H21 N5 | InChI=1S/C18H21N5/c1-22(1 4-7-3-2-4-8-14)18-19-11-1 0-15(21-18)16-13-20-17-9- 5-6-12-23(16)17/h5-6,9-14 H,2-4,7-8H2,1H3; HYNNWLVWJXWXFO-UHFFFAOYSA-N |
CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34; n1c cc(nc1N(C2CCCCC2)C)c3cnc4ccccn34; CN(c1n ccc(n1)c2cnc3n2cccc3)C4CCCCC4; C[N@@](c1 nccc(n1)c2cnc3n2cccc3)C4CCCCC4 |
N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine |
| 29918 | JNG CHEMBL369615 ZINC000000075397 |
2 | C8 H7 Cl O2 S | InChI=1S/C8H7ClO2S/c9-6-1 -3-7(4-2-6)12-5-8(10)11/h 1-4H,5H2,(H,10,11); YPKLXLYGMAWXDO-UHFFFAOYSA-N |
O=C(O)CSc1ccc(Cl)cc1; c1cc(ccc1SCC(=O)O) Cl; OC(=O)CSc1ccc(Cl)cc1 |
[(4-chlorophenyl)sulfanyl]acetic acid |
| 29919 | JNH ZINC000016051771 |
2 | C20 H25 N3 O | InChI=1S/C20H25N3O/c21-14 -18-7-4-12-23(18)20(24)19 (22)13-15-8-10-17(11-9-15 )16-5-2-1-3-6-16/h1-3,5-6 ,8-11,18-19H,4,7,12-14,21 -22H2/t18-,19-/m0/s1; MUUVLSCVDXKQQV-OALUTQOASA-N |
c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C @H]3CN)N; NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc 2ccc(cc2)c3ccccc3; NC[CH]1CCCN1C(=O)[CH] (N)Cc2ccc(cc2)c3ccccc3; O=C(N1CCCC1CN)C( N)Cc3ccc(c2ccccc2)cc3; c1ccc(cc1)c2ccc(c c2)CC(C(=O)N3CCCC3CN)N |
1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE |
| 29920 | JNI CHEMBL4060030 |
56 | C31 H30 N8 | InChI=1S/C31H30N8/c32-30- 34-14-13-29(37-30)39(22-2 3-7-2-1-3-8-23)28-12-5-4- 11-27(28)25-10-6-9-24(19- 25)26-20-35-31(36-21-26)3 8-17-15-33-16-18-38/h1-14 ,19-21,33H,15-18,22H2,(H2 ,32,34,37); FRBABIFCTILEGV-UHFFFAOYSA-N |
Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4 )c5cnc(nc5)N6CCNCC6; c1ccc(cc1)CN(c2cccc c2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6 )N |
~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine |
| 29921 | JNJ CHEMBL398870 ZINC000016052516 |
1 | C27 H22 F2 N8 O2 | InChI=1S/C27H22F2N8O2/c1- 35(2)13-22-32-9-10-36(22) 14-3-5-16(20(28)12-14)17- 6-7-18-24(27(31)38)33-37( 25(18)23(17)29)15-4-8-21- 19(11-15)26(30)34-39-21/h 3-12H,13H2,1-2H3,(H2,30,3 4)(H2,31,38); MGUDDBRJHXFTEY-UHFFFAOYSA-N |
CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5c cc6onc(N)c6c5)c4c3F)C(N)=O; Fc2cc(n1ccnc 1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc 5c(onc5N)cc6; CN(C)Cc1nccn1c2ccc(c(c2)F) c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6 )N |
1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide; 1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide |
| 29922 | JNK CHEMBL203631 DB08025 ZINC000100062075 |
1 | C24 H25 F N4 O2 | InChI=1S/C24H25FN4O2/c1-3 1-21-8-2-16(3-9-21)24(30) 29-23-15-18(11-13-27-23)1 7-10-12-26-22(14-17)28-20 -6-4-19(25)5-7-20/h4-7,10 -16,21H,2-3,8-9H2,1H3,(H, 26,28)(H,27,29,30)/t16-,2 1-; ACGBFWCBVIXTPZ-OQIWPSSASA-N |
COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc 4ccc(cc4)F; CO[CH]1CC[CH](CC1)C(=O)Nc2cc (ccn2)c3ccnc(Nc4ccc(F)cc4)c3; CO[C@H]1CC [C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc (F)cc4)c3; O=C(Nc3nccc(c2ccnc(Nc1ccc(F)c c1)c2)c3)C4CCC(OC)CC4 |
N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE; 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE |
| 29923 | JNL CHEMBL1587056 ZINC000000780577 |
4 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-11 -12(2)20-17-10-14(7-8-16( 17)19-11)22-18(23)21-13-5 -4-6-15(9-13)24-3/h4-10H, 1-3H3,(H2,21,22,23); SUIPENOZJSBAFI-UHFFFAOYSA-N |
COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1; COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1 ; Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC) C |
N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea |
| 29924 | JNM CHEMBL3274344 ZINC000000157848 |
1 | C11 H14 O3 | InChI=1S/C11H14O3/c1-3-4- 8-5-6-9(13)10(7(2)12)11(8 )14/h5-6,13-14H,3-4H2,1-2 H3; NMAPMZGVYBPUKX-UHFFFAOYSA-N |
CCCc1ccc(c(c1O)C(=O)C)O; C(=O)(C)c1c(O)c (CCC)ccc1O; CCCc1ccc(O)c(C(C)=O)c1O |
1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one |
| 29925 | JNN CHEMBL4469488 DB18068 |
1 | C13 H11 Cl2 N3 O4 | InChI=1S/C13H11Cl2N3O4/c1 4-9-2-1-7(5-10(9)15)12(19 )16-4-3-8-6-11(18-22-8)13 (20)17-21/h1-2,5-6,21H,3- 4H2,(H,16,19)(H,17,20); JFGOILLZIAIYGA-UHFFFAOYSA-N |
c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl ; ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)o n1 |
5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide |
| 29926 | JNO CHEMBL485323 DB08026 ZINC000016052751 |
1 | C19 H23 N7 O | InChI=1S/C19H23N7O/c1-20- 18(27)13-25-10-6-14(7-11- 25)23-19-21-8-5-15(24-19) 16-12-22-17-4-2-3-9-26(16 )17/h2-5,8-9,12,14H,6-7,1 0-11,13H2,1H3,(H,20,27)(H ,21,23,24); AJLILYAPRHIFAS-UHFFFAOYSA-N |
CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn 34; O=C(NC)CN4CCC(Nc3nc(c2cnc1ccccn12)cc n3)CC4; CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3c nc4n3cccc4 |
2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide |
| 29927 | JNP CHEMBL1413378 ZINC000004092716 |
1 | C11 H12 O3 | InChI=1S/C11H12O3/c1-11(2 )6-9(13)8-4-3-7(12)5-10(8 )14-11/h3-5,12H,6H2,1-2H3; PHEWNYMTGPOCOP-UHFFFAOYSA-N |
CC1(CC(=O)c2ccc(cc2O1)O)C; c2(O)cc1OC(C) (C)CC(c1cc2)=O; CC1(C)CC(=O)c2ccc(O)cc2O 1 |
7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one |
| 29928 | JNQ | 1 | C16 H23 N3 O5 S2 | InChI=1S/C16H23N3O5S2/c1- 7-11(10(8(2)20)14(21)22)1 8-12(15(23)24)13(7)26-9-5 -19(6-9)16-17-3-4-25-16/h 7-11,13,20H,3-6H2,1-2H3,( H,21,22)(H,23,24)/t7-,8-, 10-,11-,13+/m1/s1; FOPUWSKGBIXNGQ-NSOMGTDFSA-N |
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN( C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O; C[C@ H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C( =O)O)C(=O)O)SC2CN(C2)C3=NCCS3; C[CH](O)[ CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH] 1C)C(O)=O)C(O)=O; CC1C(C(=NC1C(C(C)O)C(= O)O)C(=O)O)SC2CN(C2)C3=NCCS3 |
(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; hydrolysed tebipenem |
| 29929 | JNR ZINC000002169794 |
1 | C13 H18 N4 O3 | InChI=1S/C13H18N4O3/c14-1 3(15)16-8-4-7-10(12(19)20 )17-11(18)9-5-2-1-3-6-9/h 1-3,5-6,10H,4,7-8H2,(H,17 ,18)(H,19,20)(H4,14,15,16 )/t10-/m1/s1; RSYYQCDERUOEFI-SNVBAGLBSA-N |
[H]/N=C(\N)/NCCC[C@H](C(=O)O)NC(=O)c1ccc cc1; NC(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)= O; c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O; NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O |
(2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid |
| 29930 | JNS ZINC000095920819 |
4 | C16 H12 O4 | InChI=1S/C16H12O4/c17-16( 18)14-12(7-6-11-4-2-1-3-5 -11)8-9-13-15(14)20-10-19 -13/h1-9H,10H2,(H,17,18)/ b7-6-; CGGVOIQTCFYBHG-SREVYHEPSA-N |
OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3; c1ccc( cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3; OC(=O)c1 c2OCOc2ccc1C=Cc3ccccc3; O=C(O)c1c(ccc2OC Oc12)/C=C\c3ccccc3; c1ccc(cc1)C=Cc2ccc3c (c2C(=O)O)OCO3 |
5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid |
| 29931 | JNT | 7 | C15 H25 N5 O14 P2 | InChI=1S/C15H25N5O14P2/c1 6-13-9-14(18-4-17-13)20(5 -19-9)15-12(26)11(25)8(33 -15)3-32-36(29,30)34-35(2 7,28)31-2-7(23)10(24)6(22 )1-21/h4-8,10-12,15,21-26 H,1-3H2,(H,27,28)(H,29,30 )(H2,16,17,18)/t6-,7+,8+, 10-,11+,12+,15+/m0/s1; QKJRZYRQRSLXSV-AOOZFPJJSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]( [C@H](CO)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O )[CH](O)[CH](O)CO)[CH](O)[CH]3O; Nc1ncnc 2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]( O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C @@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C( C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(CO)O)O)O )O)O)N |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate |
| 29932 | JNU CHEMBL5940827 |
4 | C17 H20 F3 N7 | InChI=1S/C17H20F3N7/c1-11 -15(17(18,19)20)21-14-8-6 -12(23-27(11)14)5-7-13-22 -16(24-25(13)2)26-9-3-4-1 0-26/h6,8H,3-5,7,9-10H2,1 -2H3; KVWITRNYMQYSIA-UHFFFAOYSA-N |
Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F )(F)F; Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F) (F)F)N4CCCC4; Cn1nc(nc1CCc1ccc2nc(c(C)n2 n1)C(F)(F)F)N1CCCC1 |
(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine |
| 29933 | JNV ZINC000002558079 |
1 | C9 H8 Cl2 O | InChI=1S/C9H8Cl2O/c1-6(12 )4-7-2-3-8(10)9(11)5-7/h2 -3,5H,4H2,1H3; AJUAASWQUWIMHM-UHFFFAOYSA-N |
CC(=O)Cc1ccc(c(c1)Cl)Cl; CC(=O)Cc1ccc(Cl )c(Cl)c1; c1(cc(CC(C)=O)ccc1Cl)Cl |
1-(3,4-dichlorophenyl)propan-2-one |
| 29934 | JNW | 8 | C13 H12 N2 O5 | InChI=1S/C13H12N2O5/c16-1 0-6-5-9(12(18)15-10)14-11 (17)7-3-1-2-4-8(7)13(19)2 0/h1-4,9H,5-6H2,(H,14,17) (H,19,20)(H,15,16,18)/t9- /m0/s1; QTUSGYNZYGYXIN-VIFPVBQESA-N |
OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O; c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O )O; OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2= O; c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O) O |
2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid |
| 29935 | JNX | 1 | C16 H19 N3 O8 S2 | InChI=1S/C16H19N3O8S2/c1- 26-16(14(23)24,19-10(20)5 -9-3-2-4-28-9)13-18-11(12 (21)22)8(7-29-13)6-27-15( 17)25/h2-4,8,13H,5-7H2,1H 3,(H2,17,25)(H,19,20)(H,2 1,22)(H,23,24)/t8-,13+,16 +/m0/s1; GMTLEACBDXZSEB-SGEDMPRTSA-N |
CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(= O)O)(C(=O)O)NC(=O)Cc2cccs2; COC(C1N=C(C( CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2ccc s2; CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H] (COC(N)=O)C(=N2)C(O)=O)C(O)=O; CO[C](NC( =O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2) C(O)=O)C(O)=O |
(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid; hydrolysed cefoxitin |
| 29936 | JNY CHEMBL1338376 ZINC000008648833 |
1 | C8 H5 F3 N2 O | InChI=1S/C8H5F3N2O/c1-4-2 -6(8(9,10)11)5(3-12)7(14) 13-4/h2H,1H3,(H,13,14); IMPQPQKUDMOZHV-UHFFFAOYSA-N |
CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F; CC1=CC(= C(C#N)C(=O)N1)C(F)(F)F; CC1=CC(C(F)(F)F) =C(C#N)C(N1)=O |
6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile |
| 29937 | JNZ CHEMBL1331627 ZINC000003954002 |
2 | C7 H7 N3 | InChI=1S/C7H7N3/c8-7-5-3- 1-2-4-6(5)9-10-7/h1-4H,(H 3,8,9,10); YDTDKKULPWTHRV-UHFFFAOYSA-N |
c1ccc2c(c1)c(n[nH]2)N; n2c(c1ccccc1n2)N; Nc1n[nH]c2ccccc12 |
1H-indazol-3-amine |
| 29938 | JO0 | 2 | C15 H15 Cl2 N5 | InChI=1S/C15H15Cl2N5/c16- 10-3-1-2-9(6-10)7-22-8-18 -12-13(19-11-4-5-11)20-15 (17)21-14(12)22/h1-3,6,11 ,18H,4-5,7-8H2,(H,19,20,2 1); XGODRLQJWOBUMJ-UHFFFAOYSA-N |
Clc1cccc(CN2CNc3c(NC4CC4)nc(Cl)nc23)c1; c1cc(cc(c1)Cl)CN2CNc3c2nc(nc3NC4CC4)Cl |
2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine |
| 29939 | JO1 CHEMBL4545111 ZINC000001019104 |
10 | C10 H11 N3 O S | InChI=1S/C10H11N3OS/c1-13 -9(4-5-12-13)10(14)11-7-8 -3-2-6-15-8/h2-6H,7H2,1H3 ,(H,11,14); KZOMSPKSWBGZMC-UHFFFAOYSA-N |
Cn1c(ccn1)C(=O)NCc2cccs2; C(c1sccc1)NC(c 2ccnn2C)=O; Cn1nccc1C(=O)NCc2sccc2 |
1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide |
| 29940 | JO2 | 3 | C12 H9 N3 O7 | InChI=1S/C12H9N3O7/c16-9- 4-8(11(18)14-9)13-10(17)7 -3-5(15(21)22)1-2-6(7)12( 19)20/h1-3,8H,4H2,(H,13,1 7)(H,19,20)(H,14,16,18)/t 8-/m0/s1; QDQOIENHMXVJIB-QMMMGPOBSA-N |
c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2 =O)C(=O)O; OC(=O)c1ccc(cc1C(=O)N[C@H]2CC (=O)NC2=O)[N+]([O-])=O; c1cc(c(cc1[N+](= O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O; O C(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+ ]([O-])=O |
2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid |
| 29941 | JO3 ZINC000000391200 |
1 | C5 H8 O4 | InChI=1S/C5H8O4/c1-3(5(8) 9)2-4(6)7/h3H,2H2,1H3,(H, 6,7)(H,8,9)/t3-/m1/s1; WXUAQHNMJWJLTG-GSVOUGTGSA-N |
CC(CC(=O)O)C(=O)O; C[C@H](CC(O)=O)C(O)=O ; C[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O) C |
(2R)-2-methylbutanedioic acid |
| 29942 | JO4 CHEMBL107518 ZINC000000060939 |
6 | C13 H10 O3 | InChI=1S/C13H10O3/c14-13( 15)10-6-8-12(9-7-10)16-11 -4-2-1-3-5-11/h1-9H,(H,14 ,15); RYAQFHLUEMJOMF-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)C(=O)O; OC(=O)c1ccc (Oc2ccccc2)cc1; c1ccccc1Oc2ccc(C(=O)O)cc 2 |
4-phenoxybenzoic acid |
| 29943 | JO5 | 1 | C12 H9 N3 O4 | InChI=1S/C12H9N3O4/c13-6- 3-1-2-5-9(6)12(19)15(11(5 )18)7-4-8(16)14-10(7)17/h 1-3,7H,4,13H2,(H,14,16,17 )/t7-/m0/s1; MSHTVRYXGFREAN-ZETCQYMHSA-N |
Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c1 2; c1cc2c(c(c1)N)C(=O)N(C2=O)C3CC(=O)NC3 =O; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CC(= O)NC3=O; Nc1cccc2C(=O)N([CH]3CC(=O)NC3=O )C(=O)c12 |
4-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione |
| 29944 | JO6 | 4 | C16 H11 Cl3 N4 S | InChI=1S/C16H11Cl3N4S/c1- 8-10(18)7-11(19)16-21-14( 22-23(8)16)4-5-15-20-12-6 -9(17)2-3-13(12)24-15/h2- 3,6-7H,4-5H2,1H3; CRLLFUHLFGZCBQ-UHFFFAOYSA-N |
Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl )Cl; Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl )cc1Cl; Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2c c(Cl)ccc2s1 |
(4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine |
| 29945 | JO7 | 2 | C10 H19 N O4 S | InChI=1S/C10H19NO4S/c1-15 -10-6-11(16(2,13)14)7-3-4 -9(12)8(10)5-7/h7-10,12H, 3-6H2,1-2H3/t7-,8-,9-,10+ /m1/s1; JFMNJHCRCCEEHH-KYXWUPHJSA-N |
COC1CN(C2CCC(C1C2)O)S(=O)(=O)C; COC1CN(C 2CCC(O)C1C2)S(=O)(C)=O; CO[C@H]1CN([C@@H ]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C; CO[CH]1 CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O; C O[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S] (C)(=O)=O |
(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol |
| 29946 | JO8 | 1 | C12 H11 N3 O5 | InChI=1S/C12H11N3O5/c13-6 -3-1-2-5(12(19)20)9(6)11( 18)14-7-4-8(16)15-10(7)17 /h1-3,7H,4,13H2,(H,14,18) (H,19,20)(H,15,16,17)/t7- /m0/s1; OHXATMBWWVLISO-ZETCQYMHSA-N |
c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O ; c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O) C(=O)O; Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(= O)NC2=O; Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC (=O)NC2=O |
3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid |
| 29947 | JO9 | 1 | C15 H25 N3 O4 S | InChI=1S/C15H25N3O4S/c1-1 5(2)11(14(21)22)17-12(23- 15)10(16-9-19)13(20)18-7- 5-3-4-6-8-18/h9-12,17H,3- 8H2,1-2H3,(H,16,19)(H,21, 22)/t10-,11-,12+/m0/s1; PMJUGUXXJDBOJL-SDDRHHMPSA-N |
CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O) N2CCCCCC2; CC1(C)S[C@@H](N[C@H]1C(O)=O)[ C@H](NC=O)C(=O)N2CCCCCC2; CC1(C(NC(S1)C( C(=O)N2CCCCCC2)NC=O)C(=O)O)C; CC1([C@@H] (N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C( =O)O)C |
(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; mecillinam degradation product |
| 29948 | JOA | 1 | C11 H21 N O4 S | InChI=1S/C11H21NO4S/c1-15 -10-5-4-8-6-9(10)11(16-2) 7-12(8)17(3,13)14/h8-11H, 4-7H2,1-3H3/t8-,9-,10-,11 +/m1/s1; KAAQHBAJQWLEIG-DBIOUOCHSA-N |
CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O )OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[ S](C)(=O)=O)OC; COC1CCC2CC1C(CN2S(=O)(=O )C)OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN 2S(=O)(=O)C)OC; C1C(C2C(OC)CCC(N1S(C)(=O )=O)C2)OC |
(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane |
| 29949 | JOB | 2 | C12 H9 N3 O4 | InChI=1S/C12H9N3O4/c13-5- 1-2-6-7(3-5)12(19)15(11(6 )18)8-4-9(16)14-10(8)17/h 1-3,8H,4,13H2,(H,14,16,17 )/t8-/m0/s1; ZQAUOFWDVHCTPN-QMMMGPOBSA-N |
c1cc2c(cc1N)C(=O)N(C2=O)[C@H]3CC(=O)NC3= O; Nc1ccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c 2c1; Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(= O)c2c1; c1cc2c(cc1N)C(=O)N(C2=O)C3CC(=O) NC3=O |
5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione |
| 29950 | JOC | 0 | C42 H54 O20 | InChI=1S/C42H54O20/c1-15- 11-20-27(31(48)29-28(32(2 0)52-8)22(12-21(45)30(29) 47)58-25-14-38(6,49)35(16 (2)55-25)57-19(5)44)33-26 (15)34-36-41(60-33,39(7,5 0)42(61-34,62-36)37(53-9) 54-10)59-24-13-23(46)40(5 1,17(3)43)18(4)56-24/h11, 16,18,21-25,34-37,45-46,4 8-51H,12-14H2,1-10H3/t16- ,18-,21-,22-,23+,24-,25-, 34-,35+,36-,38+,39-,40+,4 1+,42-/m0/s1; PIWJWGPLBZINMG-NVJOEFDOSA-N |
Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O) O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C )(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([ C@@](O6)(O7)C(OC)OC)(C)O)O[C@H]8C[C@H]([ C@]([C@@H](O8)C)(C(=O)C)O)O; COC(OC)[C]1 2O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)( [CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH ](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O )[CH](OC(C)=O)[CH](C)O8)[C]2(C)O; Cc1cc2 c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C) OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7) C(OC)OC)(C)O)OC8CC(C(C(O8)C)(C(=O)C)O)O; COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C @H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O) (Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O) c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C) =O)[C@H](C)O8)[C@]2(C)O |
Trioxacarcin A, bound form |
| 29951 | JOD | 1 | C9 H13 N O3 | InChI=1S/C9H13NO3/c11-8-1 0-6-1-3-9(12,4-2-6)7(10)5 -13-8/h6-7,12H,1-5H2/t6-, 7-,9-/m0/s1; MSUGLWGWBLRILS-ZKWXMUAHSA-N |
C1CC2(CCC1N3C2COC3=O)O; C1CC2(CCC1N3[C@H ]2COC3=O)O; OC12CCC(CC1)N3[CH]2COC3=O; C 2C1C3(O)CCC(N1C(O2)=O)CC3; OC12CCC(CC1)N 3[C@H]2COC3=O |
(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one |
| 29952 | JOE | 1 | C12 H9 N3 O7 | InChI=1S/C12H9N3O7/c16-8- 4-6(11(18)14-8)13-10(17)5 -2-1-3-7(15(21)22)9(5)12( 19)20/h1-3,6H,4H2,(H,13,1 7)(H,19,20)(H,14,16,18)/t 6-/m0/s1; DWGKCZUFQWKKEW-LURJTMIESA-N |
OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2 CC(=O)NC2=O; OC(=O)c1c(cccc1[N+]([O-])=O )C(=O)N[CH]2CC(=O)NC2=O; c1cc(c(c(c1)[N+ ](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O; c1 cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H ]2CC(=O)NC2=O |
2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid |
| 29953 | JOF | 4 | C11 H9 Cl N2 O2 | InChI=1S/C11H9ClN2O2/c1-1 4-4-5-8-7(15)3-2-6(12)10( 8)13-9(5)11(14)16/h2-3,13 ,15H,4H2,1H3; VCDDTNDQCNEJNO-UHFFFAOYSA-N |
O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C; CN1Cc2c ([nH]c3c(Cl)ccc(O)c23)C1=O; CN1Cc2c3c(cc c(c3[nH]c2C1=O)Cl)O |
5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one |
| 29954 | JOG | 1 | C15 H20 N2 O3 | InChI=1S/C15H20N2O3/c18-1 3-7-6-11-8-12(13)14(19)9- 17(11)15(20)16-10-4-2-1-3 -5-10/h1-5,11-14,18-19H,6 -9H2,(H,16,20)/t11-,12-,1 3+,14+/m1/s1; JCBMUSSCLKFNPY-MQYQWHSLSA-N |
c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O; O[C@H ]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3cc ccc3; c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C [C@H]2CC[C@@H]3O)O; C2N(C1CCC(O)C(C1)C2O )C(=O)Nc3ccccc3; O[CH]1CC[CH]2C[CH]1[CH] (O)CN2C(=O)Nc3ccccc3 |
(1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide |
| 29955 | JOH | 1 | C12 H7 N3 O6 | InChI=1S/C12H7N3O6/c16-8- 4-7(10(17)13-8)14-11(18)5 -2-1-3-6(15(20)21)9(5)12( 14)19/h1-3,7H,4H2,(H,13,1 6,17)/t7-/m0/s1; NSOHSQDNWATGPD-ZETCQYMHSA-N |
c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3C C(=O)NC3=O; [O-][N+](=O)c1cccc2C(=O)N([C H]3CC(=O)NC3=O)C(=O)c12; c1cc2c(c(c1)[N+ ](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O; [O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)N C3=O)C(=O)c12 |
2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione |
| 29956 | JOI | 1 | C15 H23 N3 O5 S | InChI=1S/C15H23N3O5S/c1-7 (19)12(14(20)21)10-5-11(1 3(17-10)15(22)23)24-9-3-4 -18(6-9)8(2)16/h7,9-12,16 ,19H,3-6H2,1-2H3,(H,20,21 )(H,22,23)/b16-8+/t7-,9+, 10-,11+,12-/m1/s1; ZWNVBHGNWGLVDB-DXBWQDCPSA-N |
C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C )=N)C(=N1)C(O)=O)C(O)=O; C[C@@H](O)[C@H] ([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1 )C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O)O)S C2CCN(C2)C(=N)C)C(=O)O)O; [H]/N=C(\C)/N1 CC[C@@H](C1)S[C@H]2C[C@@H](N=C2C(=O)O)[C @@H]([C@@H](C)O)C(=O)O |
(2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; hydrolysed panipenem |
| 29957 | JOJ ZINC000002159647 |
1 | C5 H5 Cl2 N3 S | InChI=1S/C5H5Cl2N3S/c6-4- 5(7)10(2-9-4)1-3(8)11/h2H ,1H2,(H2,8,11); LDYDMLUTTJALOR-UHFFFAOYSA-N |
c1nc(c(n1CC(=S)N)Cl)Cl; c1(n(CC(N)=S)cnc 1Cl)Cl; NC(=S)Cn1cnc(Cl)c1Cl |
2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide |
| 29958 | JOK | 1 | C13 H14 N2 O3 | InChI=1S/C13H14N2O3/c16-1 1(7-6-9-4-2-1-3-5-9)14-10 -8-12(17)15-13(10)18/h1-5 ,10H,6-8H2,(H,14,16)(H,15 ,17,18)/t10-/m0/s1; VPQQSXIHDPBURE-JTQLQIEISA-N |
O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O; c1ccc( cc1)CCC(=O)NC2CC(=O)NC2=O; c1ccc(cc1)CCC (=O)N[C@H]2CC(=O)NC2=O; O=C(CCc1ccccc1)N [C@H]2CC(=O)NC2=O |
~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide |
| 29959 | JOL | 1 | C15 H21 Cl N2 O3 S | InChI=1S/C15H21ClN2O3S/c1 -12-2-4-14(5-3-12)22(20,2 1)18-8-6-13(7-9-18)11-17- 15(19)10-16/h2-5,13H,6-11 H2,1H3,(H,17,19); KVPDKLAGZDLNEK-UHFFFAOYSA-N |
Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)C Cl; Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O )CCl |
2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
| 29960 | JOM CHEMBL4588130 ZINC000000098797 |
1 | C9 H6 F3 N3 S2 | InChI=1S/C9H6F3N3S2/c10-9 (11,12)5-1-3-6(4-2-5)13-7 -14-15-8(16)17-7/h1-4H,(H ,13,14)(H,15,16); ZYXQGZKFNXNWHP-UHFFFAOYSA-N |
C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2; c1cc( ccc1C(F)(F)F)NC2=NNC(=S)S2; FC(F)(F)c1cc c(NC2=NNC(=S)S2)cc1 |
5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione |
| 29961 | JON | 1 | C10 H15 N3 O4 | InChI=1S/C10H15N3O4/c14-8 -4-7(9(15)13-8)12-10(16)1 7-5-6-2-1-3-11-6/h6-7,11H ,1-5H2,(H,12,16)(H,13,14, 15)/t6-,7-/m0/s1; BROVZDKFOULGAP-BQBZGAKWSA-N |
O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1; C1C[C@H](NC1)COC(=O)N[C@H]2CC(=O)NC2=O; O=C1C[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C 1CC(NC1)COC(=O)NC2CC(=O)NC2=O |
[(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
| 29962 | JOO | 4 | C20 H14 F2 N4 O3 S | InChI=1S/C20H14F2N4O3S/c1 -30(28,29)15-4-2-3-14(12- 15)25-10-8-19(27)20(24-25 )17-7-9-23-26(17)18-11-13 (21)5-6-16(18)22/h2-12H,1 H3; IGNVDUCPAMHXJG-UHFFFAOYSA-N |
CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1cc nn1c1cc(F)ccc1F; CS(=O)(=O)c1cccc(c1)N2C =CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F; C[S](= O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c 4cc(F)ccc4F |
3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one |
| 29963 | JOP | 1 | C11 H20 N2 O S | InChI=1S/C11H20N2OS/c1-7( 14)6-12-11(15)13-10-5-8-2 -3-9(10)4-8/h7-10,14H,2-6 H2,1H3,(H2,12,13,15)/t7-, 8+,9-,10+/m1/s1; XKFOGPZJONXOKW-RGOKHQFPSA-N |
C[CH](O)CNC(=S)N[CH]1C[CH]2CC[CH]1C2; C[ C@H](CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)O; CC(CNC(=S)NC1CC2CCC1C2)O; C[C@@H](O)CNC (=S)N[C@H]1C[C@H]2CC[C@@H]1C2; C1C(NC(NC C(C)O)=S)C2CCC1C2 |
N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea |
| 29964 | JOQ | 1 | C13 H15 N3 O4 | InChI=1S/C13H15N3O4/c14-6 -8-1-3-9(4-2-8)7-20-13(19 )15-10-5-11(17)16-12(10)1 8/h1-4,10H,5-7,14H2,(H,15 ,19)(H,16,17,18)/t10-/m0/ s1; PPHDAIUDWPTCMT-JTQLQIEISA-N |
NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1; c 1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O; c1cc(c cc1CN)COC(=O)N[C@H]2CC(=O)NC2=O; NCc1ccc (COC(=O)N[CH]2CC(=O)NC2=O)cc1 |
[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
| 29965 | JOR ZINC000019516665 |
2 | C8 H8 F N O4 S | InChI=1S/C8H8FNO4S/c1-15( 13,14)10-7-3-2-5(9)4-6(7) 8(11)12/h2-4,10H,1H3,(H,1 1,12); QDIQHFNTURTELA-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O; CS(=O)(= O)Nc1ccc(cc1C(=O)O)F |
5-fluoranyl-2-(methylsulfonylamino)benzoic acid |
| 29966 | JOS ZINC000263620874 |
0 | C42 H69 N O15 | InChI=1S/C42H69NO15/c1-23 (2)19-32(47)56-40-27(6)53 -34(22-42(40,8)50)57-37-2 6(5)54-41(36(49)35(37)43( 9)10)58-38-29(17-18-44)20 -24(3)30(46)16-14-12-13-1 5-25(4)52-33(48)21-31(39( 38)51-11)55-28(7)45/h12-1 5,18,23-27,29-31,34-41,46 ,49-50H,16-17,19-22H2,1-1 1H3/b14-12+,15-13-/t24-,2 5-,26-,27+,29+,30+,31-,34 +,35-,36-,37-,38+,39+,40+ ,41+,42-/m1/s1; PDCICSSHRGGICK-BVVLUKMUSA-N |
C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(= O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)O C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C) O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC (C)C)(C)O)N(C)C)O)CC=O; CO[CH]1[CH](CC(= O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC= O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)( O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2 O)N(C)C)OC(C)=O; O=C(OC1C(O)(C)CC(OC1C)O C3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=C CC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C; CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O )C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC( =O)CC(C)C)(C)O)N(C)C)O)CC=O; CO[C@H]1[C@ @H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@ H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C )[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O) CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)O C(C)=O |
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE; JOSAMYCIN |
| 29967 | JOT | 1 | C12 H12 N2 O3 | InChI=1S/C12H12N2O3/c15-1 0(6-8-4-2-1-3-5-8)13-9-7- 11(16)14-12(9)17/h1-5,9H, 6-7H2,(H,13,15)(H,14,16,1 7)/t9-/m0/s1; ZTMDMWMWWGOUHX-VIFPVBQESA-N |
O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1; c1cc c(cc1)CC(=O)NC2CC(=O)NC2=O; O=C1C[CH](NC (=O)Cc2ccccc2)C(=O)N1; c1ccc(cc1)CC(=O)N [C@H]2CC(=O)NC2=O |
~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide |
| 29968 | JOU | 1 | C15 H19 N7 O6 S3 | InChI=1S/C15H19N7O6S3/c1- 22-14(19-20-21-22)31-6-8- 5-30-12(17-10(8)11(24)25) 15(28-2,13(26)27)18-9(23) 7-29-4-3-16/h8,12H,4-7H2, 1-2H3,(H,18,23)(H,24,25)( H,26,27)/t8-,12-,15-/m1/s 1; VZQGYYZNCGIOGL-AOAMOSOWSA-N |
Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C @@](C(=O)O)(NC(=O)CSCC#N)OC; CO[C@](NC(= O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1 )C(O)=O)C(O)=O; CO[C](NC(=O)CSCC#N)([CH] 1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O; Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(N C(=O)CSCC#N)OC |
(2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; hydrolysed cefmetazole |
| 29969 | JOV ZINC000000621626 |
11 | C11 H14 Cl N O2 | InChI=1S/C11H14ClNO2/c1-1 1(2,7-14)13-10(15)8-4-3-5 -9(12)6-8/h3-6,14H,7H2,1- 2H3,(H,13,15); XZDXDRPMHCVWBK-UHFFFAOYSA-N |
CC(C)(CO)NC(=O)c1cccc(c1)Cl; CC(C)(CO)NC (=O)c1cccc(Cl)c1; c1ccc(cc1C(NC(C)(CO)C) =O)Cl |
3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide |
| 29970 | JOW | 1 | C17 H19 N3 O7 | InChI=1S/C17H19N3O7/c21-1 3(5-6-15(23)24)18-8-10-1- 3-11(4-2-10)9-27-17(26)19 -12-7-14(22)20-16(12)25/h 1-4,12H,5-9H2,(H,18,21)(H ,19,26)(H,23,24)(H,20,22, 25)/t12-/m0/s1; GOZKVJYDZYJVDH-LBPRGKRZSA-N |
OC(=O)CCC(=O)NCc1ccc(COC(=O)N[CH]2CC(=O) NC2=O)cc1; c1cc(ccc1CNC(=O)CCC(=O)O)COC( =O)NC2CC(=O)NC2=O; c1cc(ccc1CNC(=O)CCC(= O)O)COC(=O)N[C@H]2CC(=O)NC2=O; OC(=O)CCC (=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc 1 |
4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid |
| 29971 | JOX ZINC000000155115 |
4 | C6 H2 Cl2 O2 | InChI=1S/C6H2Cl2O2/c7-4-1 -3(9)2-5(8)6(4)10/h1-2H; JCARTGJGWCGSSU-UHFFFAOYSA-N |
C1=C(C(=O)C(=CC1=O)Cl)Cl; ClC1=CC(=O)C=C (Cl)C1=O |
2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione |
| 29972 | JOY ZINC000007719329 |
1 | C11 H9 N3 | InChI=1S/C11H9N3/c12-8-10 -2-4-11(5-3-10)9-14-7-1-6 -13-14/h1-7H,9H2; FPZADNOIMZEBTC-UHFFFAOYSA-N |
c1cnn(c1)Cc2ccc(cc2)C#N; c1cn(nc1)Cc2ccc (C#N)cc2; N#Cc1ccc(Cn2cccn2)cc1 |
4-[(1H-pyrazol-1-yl)methyl]benzonitrile |
| 29973 | JOZ CHEMBL1688212 ZINC000005603571 |
1 | C9 H9 N O | InChI=1S/C9H9NO/c11-9-8-4 -2-1-3-7(8)5-6-10-9/h1-4H ,5-6H2,(H,10,11); YWPMKTWUFVOFPL-UHFFFAOYSA-N |
O=C2c1c(cccc1)CCN2; O=C1NCCc2ccccc12; c1 ccc2c(c1)CCNC2=O |
3,4-dihydroisoquinolin-1(2H)-one |
| 29974 | JP0 | 4 | C24 H22 N4 O3 | InChI=1S/C24H22N4O3/c1-31 -19-13-11-17(12-14-19)15- 28(24(30)25-18-7-3-2-4-8- 18)16-22-26-21-10-6-5-9-2 0(21)23(29)27-22/h2-14H,1 5-16H2,1H3,(H,25,30)(H,26 ,27,29); XTEZXFQBNHHUBP-UHFFFAOYSA-N |
COc1ccc(cc1)CN(CC1=Nc2ccccc2C(=O)N1)C(=O )Nc1ccccc1; COc1ccc(cc1)CN(CC2=Nc3ccccc3 C(=O)N2)C(=O)Nc4ccccc4; COc1ccc(CN(CC2=N c3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1 |
N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea |
| 29975 | JP1 CHEMBL198831 ZINC000028529129 |
2 | C17 H16 Cl2 N2 O4 | InChI=1S/C17H16Cl2N2O4/c1 8-11-1-3-16(14(22)9-11)25 -15-4-2-12(10-13(15)19)20 -17(23)21-5-7-24-8-6-21/h 1-4,9-10,22H,5-8H2,(H,20, 23); SYRBFAPNWNPMEH-UHFFFAOYSA-N |
Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl ; O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CC OCC3; c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc (cc3O)Cl |
N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE |
| 29976 | JP2 CHEMBL1738820 ZINC000006090930 |
1 | C7 H5 N5 O3 | InChI=1S/C7H5N5O3/c8-7-11 -4-3(5(13)12-7)9-1-2(10-4 )6(14)15/h1H,(H,14,15)(H3 ,8,10,11,12,13); NZLJLZVXWBEGCE-UHFFFAOYSA-N |
NC1=NC(=O)c2ncc(nc2N1)C(O)=O; c1c(nc2c(n 1)C(=O)N=C(N2)N)C(=O)O; O=C(O)c1nc2c(nc1 )C(=O)N=C(N)N2 |
2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid |
| 29977 | JP3 CHEMBL1738821 ZINC000066156890 |
1 | C12 H10 N6 O3 | InChI=1S/C12H10N6O3/c13-1 2-17-9-8(11(20)18-12)14-5 -7(16-9)10(19)15-4-6-2-1- 3-21-6/h1-3,5H,4H2,(H,15, 19)(H3,13,16,17,18,20); UUEDARIHQQJVFX-UHFFFAOYSA-N |
NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3; c1 cc(oc1)CNC(=O)c2cnc3c(n2)N=C(NC3=O)N; O= C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2 |
2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide |
| 29978 | JP4 ZINC000000159007 |
3 | C11 H15 N O2 | InChI=1S/C11H15NO2/c13-9- 10-3-1-2-4-11(10)12-5-7-1 4-8-6-12/h1-4,13H,5-9H2; MYGVYNRBQSAMIF-UHFFFAOYSA-N |
C1COCCN1c2ccccc2CO; c1ccc(c(c1)CO)N2CCOC C2; OCc1ccccc1N2CCOCC2 |
[2-(morpholin-4-yl)phenyl]methanol |
| 29979 | JP5 CHEMBL26221 ZINC000012650725 |
2 | C12 H12 N2 O4 | InChI=1S/C12H12N2O4/c15-1 0-6-9(11(16)14-10)13-12(1 7)18-7-8-4-2-1-3-5-8/h1-5 ,9H,6-7H2,(H,13,17)(H,14, 15,16)/t9-/m0/s1; QRQMHYISDDHZBY-VIFPVBQESA-N |
c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O; c1c cc(cc1)COC(=O)NC2CC(=O)NC2=O; O=C1C[C@H] (NC(=O)OCc2ccccc2)C(=O)N1; O=C1C[CH](NC( =O)OCc2ccccc2)C(=O)N1 |
(phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
| 29980 | JP6 | 1 | C15 H16 Cl N5 O | InChI=1S/C15H16ClN5O/c1-2 -3-12-8-13(22)21-15(18-12 )19-14(20-21)17-9-10-4-6- 11(16)7-5-10/h4-7H,2-3,8- 9H2,1H3,(H,17,20); ANNQZQCITGVRKA-UHFFFAOYSA-N |
CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1; C CCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl |
2-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
| 29981 | JP7 | 1 | C14 H16 N2 O3 | InChI=1S/C14H16N2O3/c1-18 -10-2-3-11-12(6-10)19-8-9 -7-16-13(17)4-5-15(16)14( 9)11/h2-3,6,9,14H,4-5,7-8 H2,1H3/t9-,14+/m0/s1; RYDULTLYDAYDHF-LKFCYVNXSA-N |
C2N4C(CCN4C3c1ccc(OC)cc1OCC23)=O; COc1cc c2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2[C@H ]3[C@H](COc2c1)CN4N3CCC4=O; COc1ccc2c(c1 )OC[C@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2[C H]3[CH](COc2c1)CN4N3CCC4=O |
(6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one |
| 29982 | JP8 | 1 | C11 H17 N3 O4 | InChI=1S/C11H17N3O4/c15-9 -4-3-8(10(16)14-9)13-11(1 7)18-6-7-2-1-5-12-7/h7-8, 12H,1-6H2,(H,13,17)(H,14, 15,16)/t7-,8+/m1/s1; UKQUVPXPHSBKIC-SFYZADRCSA-N |
O=C1CC[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C 1CC(NC1)COC(=O)NC2CCC(=O)NC2=O; O=C1CC[C @H](NC(=O)OC[C@H]2CCCN2)C(=O)N1; C1C[C@@ H](NC1)COC(=O)N[C@H]2CCC(=O)NC2=O |
[(2~{R})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate |
| 29983 | JP9 | 2 | C6 H13 O11 P S | InChI=1S/C6H13O11PS/c7-3( 1-17-18(11,12)13)5(9)6(10 )4(8)2-19(14,15)16/h4-6,8 -10H,1-2H2,(H2,11,12,13)( H,14,15,16)/t4-,5-,6-/m1/ s1; BXFAKMQEOMYBNM-HSUXUTPPSA-N |
OC(C(O)CS(=O)(=O)O)C(O)C(=O)COP(=O)(O)O; C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)S(=O)(=O )O; C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O) O)O)O)O)S(=O)(=O)O; O[C@H](C[S](O)(=O)=O )[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O; O[ CH](C[S](O)(=O)=O)[CH](O)[CH](O)C(=O)CO[ P](O)(O)=O |
(3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid |
| 29984 | JPA CHEMBL261708 ZINC000016052044 |
4 | C19 H14 Cl2 O2 | InChI=1S/C19H14Cl2O2/c1-1 2-4-2-3-5-15(12)13-6-8-19 (17(22)10-13)23-18-9-7-14 (20)11-16(18)21/h2-11,22H ,1H3; VDWAWADVXJMBAA-UHFFFAOYSA-N |
Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; C c1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2; Cl c3cc(Cl)ccc3Oc2ccc(c1ccccc1C)cc2O |
4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL |
| 29985 | JPB | 4 | C11 H7 Cl3 N2 O3 | InChI=1S/C11H7Cl3N2O3/c12 -4-1-5(13)9(6(14)2-4)11(1 9)15-7-3-8(17)16-10(7)18/ h1-2,7H,3H2,(H,15,19)(H,1 6,17,18)/t7-/m0/s1; LBWIBZYKUVIBKH-ZETCQYMHSA-N |
Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl) c1; c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2= O)Cl)Cl; Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)N C2=O)c(Cl)c1; c1c(cc(c(c1Cl)C(=O)NC2CC(= O)NC2=O)Cl)Cl |
~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide |
| 29986 | JPC CHEMBL355048 DB03388 ZINC000012503546 |
1 | C21 H17 Cl2 N O3 S | InChI=1S/C21H17Cl2NO3S/c1 -12(2)24(20(25)15-9-8-14( 22)10-16(15)23)17-11-18(2 8-19(17)21(26)27)13-6-4-3 -5-7-13/h3-12H,1-2H3,(H,2 6,27); UKNZREOUDLFUFF-UHFFFAOYSA-N |
CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)= O)c3ccccc3; CC(C)N(c1cc(sc1C(=O)O)c2cccc c2)C(=O)c3ccc(cc3Cl)Cl; O=C(O)c2sc(cc2N( C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3 |
3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID |
| 29987 | JPD | 1 | C12 H21 N O4 | InChI=1S/C12H21NO4/c1-3-9 (14)10-12(16)6-4-8(5-7-12 )13(10)11(15)17-2/h8-10,1 4,16H,3-7H2,1-2H3/t8-,9-, 10-,12-/m0/s1; VZRPKINLZWKPDQ-GMOBBJLQSA-N |
C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O; CC[C H](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@H ](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@ @H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O; CCC( C1C2(CCC(N1C(=O)OC)CC2)O)O |
methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
| 29988 | JPE CHEMBL4561900 |
3 | C18 H22 N8 O8 S | InChI=1S/C18H22N8O8S/c19- 9(5-27)17(30)25-35(31,32) 33-6-10-12(28)13(29)18(34 -10)26-7-22-11-14(20)23-1 5(24-16(11)26)8-2-1-3-21- 4-8/h1-4,7,9-10,12-13,18, 27-29H,5-6,19H2,(H,25,30) (H2,20,23,24)/t9-,10+,12+ ,13+,18+/m0/s1; AJLUWRJYNKUFKX-OBXKABKQSA-N |
N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([ CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4; c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H ]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H] (CO)N)O)O)N; c1cc(cnc1)c2nc(c3c(n2)n(cn3 )C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O) N; N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23 )c4cccnc4 |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate |
| 29989 | JPF | 4 | C21 H21 N7 S | InChI=1S/C21H21N7S/c1-15- 5-4-6-16(13-15)29-20-18-1 9(24-14-23-18)25-21(26-20 )28-11-9-27(10-12-28)17-7 -2-3-8-22-17/h2-8,13-14H, 9-12H2,1H3,(H,23,24,25,26 ); PIOPFGAPEWSFOW-UHFFFAOYSA-N |
Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5c cccn5)c1; Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12) N1CCN(CC1)c1ccccn1; Cc1cccc(c1)Sc2c3c([n H]cn3)nc(n2)N4CCN(CC4)c5ccccn5 |
6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine |
| 29990 | JPG ZINC000012370409 |
1 | C14 H12 O2 | InChI=1S/C14H12O2/c1-11(1 5)13-9-5-6-10-14(13)16-12 -7-3-2-4-8-12/h2-10H,1H3; KPBCVVSDGJBODL-UHFFFAOYSA-N |
c2cc(Oc1c(C(C)=O)cccc1)ccc2; CC(=O)c1ccc cc1Oc2ccccc2 |
1-(2-phenoxyphenyl)ethan-1-one |
| 29991 | JPH ZINC000067692217 |
1 | C17 H17 N5 O3 | InChI=1S/C17H17N5O3/c1-11 -8-17(23)19-16(18-11)4-5- 22-10-13(20-21-22)12-2-3- 14-15(9-12)25-7-6-24-14/h 2-3,8-10H,4-7H2,1H3,(H,18 ,19,23); HUPUXSMUAITIDA-UHFFFAOYSA-N |
CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)O CCO4; CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCC Oc4c3)N1 |
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one |
| 29992 | JPI | 9 | C40 H80 O3 | InChI=1S/C40H80O3/c1-30(1 9-13-21-32(3)22-14-23-33( 4)25-16-28-39(7,8)43)17-1 1-12-18-31(2)20-15-24-34( 5)26-27-36-35(6)37(41)29- 38(42)40(36,9)10/h30-38,4 1-43H,11-29H2,1-10H3/t30- ,31+,32-,33-,34-,35+,36+, 37-,38-/m0/s1; HMWJPEUVPLHAER-VMKFVPKQSA-N |
C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@ H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)C CC[C@H](C)CCCC(C)(C)O; C[CH](CCCC[CH](C) CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C 1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O; C C1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)C CCC(C)CCCC(C)(C)O)(C)C)O)O; C[C@@H](CCCC [C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C @@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@ H](C)CCCC(C)(C)O |
(3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol |
| 29993 | JPJ CHEMBL260061 ZINC000016052312 |
3 | C20 H16 Cl2 O2 | InChI=1S/C20H16Cl2O2/c21- 16-9-11-19(17(22)13-16)24 -20-10-8-15(12-18(20)23)7 -6-14-4-2-1-3-5-14/h1-5,8 -13,23H,6-7H2; SOSAEWQXZFTNAQ-UHFFFAOYSA-N |
Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2; c1 ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl |
2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL |
| 29994 | JPK ZINC000100769356 |
1 | C21 H24 N4 O3 | InChI=1S/C21H24N4O3/c1-14 -3-2-4-15(9-14)10-20(26)2 2-13-17-11-21(27)25-19(23 -17)12-18(24-25)16-5-7-28 -8-6-16/h2-4,9,11-12,16,2 7H,5-8,10,13H2,1H3,(H,22, 26); WQHBERINDYVLKU-UHFFFAOYSA-N |
Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4C COCC4)O; Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3 n2)C4CCOCC4)c1 |
2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide |
| 29995 | JPL CHEMBL428260 ZINC000029061284 |
1 | C19 H20 Cl2 O2 | InChI=1S/C19H20Cl2O2/c20- 15-7-9-18(16(21)12-15)23- 19-8-6-14(11-17(19)22)10- 13-4-2-1-3-5-13/h6-9,11-1 3,22H,1-5,10H2; AUJNRGORQMIJCP-UHFFFAOYSA-N |
Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl; c1c c(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl; c3(O )c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3 |
5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol |
| 29996 | JPM CHEMBL405973 ZINC000029061009 |
4 | C19 H14 Cl2 O2 | InChI=1S/C19H14Cl2O2/c20- 15-7-9-18(16(21)12-15)23- 19-8-6-14(11-17(19)22)10- 13-4-2-1-3-5-13/h1-9,11-1 2,22H,10H2; LUMKUDPYQGEIPU-UHFFFAOYSA-N |
c1ccc(cc1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; Oc1cc(Cc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; Cl c3cc(Cl)ccc3Oc1ccc(cc1O)Cc2ccccc2 |
5-benzyl-2-(2,4-dichlorophenoxy)phenol |
| 29997 | JPN CHEMBL259880 ZINC000016052305 |
2 | C21 H18 Cl2 O2 | InChI=1S/C21H18Cl2O2/c22- 17-10-12-20(18(23)14-17)2 5-21-11-9-16(13-19(21)24) 8-4-7-15-5-2-1-3-6-15/h1- 3,5-6,9-14,24H,4,7-8H2; MJRPBNSOVIMDHN-UHFFFAOYSA-N |
Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; C lc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2; c1 ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl |
2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL |
| 29998 | JPO ZINC000584657087 |
2 | C12 H16 Cl N7 O7 S | InChI=1S/C12H16ClN7O7S/c1 3-12-17-9(15)6-10(18-12)2 0(3-16-6)11-8(23)7(22)4(2 7-11)2-26-28(24,25)19-5(2 1)1-14/h3-4,7-8,11,22-23H ,1-2,14H2,(H,19,21)(H2,15 ,17,18)/t4-,7-,8-,11-/m1/ s1; GSOIQTQOUNQJFI-TZQXKBMNSA-N |
NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H]( O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23; c1nc2c( nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O )O)Cl)N; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@ @H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl) N; NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH]( O)[CH]1O)n2cnc3c(N)nc(Cl)nc23 |
[(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate |
| 29999 | JPP ZINC000098209054 |
11 | C23 H29 N5 O7 S | InChI=1S/C23H29N5O7S/c1-4 -27-10-11-28(20(32)19(27) 31)22(35)25-15(13-8-6-5-7 -9-13)17(30)24-14(12-29)1 8-26-16(21(33)34)23(2,3)3 6-18/h5-9,12,14-16,18,26H ,4,10-11H2,1-3H3,(H,24,30 )(H,25,35)(H,33,34)/t14-, 15-,16+,18-/m1/s1; CJYMHKMECTVNSA-XLMAVXFVSA-N |
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C (=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C (=O)O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]( C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3cc ccc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O)C(=O)N C(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C( =O)O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C (c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3; CC N1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[C H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O |
Piperacillin (Open Form) |
| 30000 | JPQ | 2 | C9 H12 N2 O3 | InChI=1S/C9H12N2O3/c1-5(2 )3-7(12)10-6-4-8(13)11-9( 6)14/h3,6H,4H2,1-2H3,(H,1 0,12)(H,11,13,14)/t6-/m0/ s1; RSHQAELIOFFTCL-LURJTMIESA-N |
CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C; CC(=CC(= O)NC1CC(=O)NC1=O)C; CC(C)=CC(=O)N[CH]1CC (=O)NC1=O; CC(C)=CC(=O)N[C@H]1CC(=O)NC1= O |
~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide |