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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 28801 | IQQ CHEMBL4173880 ZINC000002528944 |
4 | C13 H10 O3 | InChI=1S/C13H10O3/c14-12- 6-2-4-10(8-12)9-3-1-5-11( 7-9)13(15)16/h1-8,14H,(H, 15,16); CTFCUBMVYRSJLK-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2cccc(O)c2; c1cc(cc(c1) C(=O)O)c2cccc(c2)O |
3-(3-hydroxyphenyl)benzoic acid |
| 28802 | IQR CHEMBL5181163 |
1 | C17 H16 N4 O | InChI=1S/C17H16N4O/c1-17( 2,22)7-5-11-3-4-14-12(9-1 1)13(10-20-14)15-6-8-19-1 6(18)21-15/h3-4,6,8-10,20 ,22H,1-2H3,(H2,18,19,21); YYAZUVAPGBAUDQ-UHFFFAOYSA-N |
CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1 ; CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3 )N)O |
4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol |
| 28803 | IQS CHEMBL148333 DB07997 ZINC000002043206 |
1 | C12 H15 N3 O2 S | InChI=1S/C12H15N3O2S/c1-1 3-7-8-15-18(16,17)12-4-2- 3-10-9-14-6-5-11(10)12/h2 -6,9,13,15H,7-8H2,1H3; PJWUXKNZVMEPPH-UHFFFAOYSA-N |
CNCCN[S](=O)(=O)c1cccc2cnccc12; O=S(=O)( c1cccc2c1ccnc2)NCCNC; CNCCNS(=O)(=O)c1cc cc2c1ccnc2 |
N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE; H-8 |
| 28804 | IQT | 5 | C25 H39 N O5 | InChI=1S/C25H39NO5/c1-4-6 -7-8-9-12-15-21-22(30-21) 16-13-10-11-14-19(27)17-2 3(28)26-20-18-25(3,5-2)31 -24(20)29/h10-11,13-14,18 -19,21-22,27H,4-9,12,15-1 7H2,1-3H3,(H,26,28)/b13-1 0+,14-11?/t19-,21+,22-,25 -/m0/s1; OXOAWIMFJLEQMT-JFWAKSGWSA-N |
CCCCCCCC[C@H]1O[C@H]1C\C=C\C=C/[C@H](O)C C(=O)NC2=C[C@](C)(CC)OC2=O; CCCCCCCC[C@@ H]1[C@@H](O1)CC=CC=C[C@@H](CC(=O)NC2=C[C @](OC2=O)(C)CC)O; CCCCCCCCC1C(O1)CC=CC=C C(CC(=O)NC2=CC(OC2=O)(C)CC)O; CCCCCCCC[C H]1O[CH]1CC=CC=C[CH](O)CC(=O)NC2=C[C](C) (CC)OC2=O |
Korormicin |
| 28805 | IQU CHEMBL344314 ZINC000002149990 |
6 | C11 H13 N3 O2 S | InChI=1S/C11H13N3O2S/c12- 5-7-14-17(15,16)11-3-1-2- 9-8-13-6-4-10(9)11/h1-4,6 ,8,14H,5,7,12H2; DCVZSHVZGVWQKV-UHFFFAOYSA-N |
c1cc2cnccc2c(c1)S(=O)(=O)NCCN; NCCN[S](= O)(=O)c1cccc2cnccc12; O=S(=O)(c1cccc2c1c cnc2)NCCN |
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE |
| 28806 | IQV | 4 | C15 H15 N9 | InChI=1S/C15H15N9/c1-9-6- 16-10(2)15-19-12(21-24(9) 15)4-5-13-20-14(22-23(13) 3)11-7-17-18-8-11/h4-8H,1 -3H3,(H,17,18); GXJIFDOCCFNCBK-UHFFFAOYSA-N |
Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]n c4)C; Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4 c[nH]nc4; Cc1ncc(C)n2nc(nc12)/C=C/c1nc(n n1C)c1c[NH]nc1; Cc1cnc(c2n1nc(n2)C=Cc3nc (nn3C)c4c[nH]nc4)C; Cn1nc(nc1/C=C/c2nn3c (C)cnc(C)c3n2)c4c[nH]nc4 |
(4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine |
| 28807 | IQW CHEMBL3318801 ZINC000222800303 |
4 | C13 H13 N5 | InChI=1S/C13H13N5/c1-7-2- 4-8(5-3-7)9-6-16-12-10(9) 11(14)17-13(15)18-12/h2-6 H,1H3,(H5,14,15,16,17,18); OKAZKDKAGZDUKA-UHFFFAOYSA-N |
Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23; Cc1cc c(cc1)c2c[nH]c3c2c(nc(n3)N)N; n1c(c2c(nc 1N)ncc2c3ccc(cc3)C)N |
5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 28808 | IQX CHEMBL1233655 ZINC000035998145 |
2 | C16 H16 F N5 O3 S3 | InChI=1S/C16H16FN5O3S3/c1 -7-13(27-16(20-7)21-9(3)2 3)11-5-12(14(17)18-6-11)2 2-28(24,25)15-8(2)19-10(4 )26-15/h5-6,22H,1-4H3,(H, 20,21,23); IGQXOMRFMBZFBD-UHFFFAOYSA-N |
CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O )c3sc(C)nc3C)c2; Cc1c(sc(n1)NC(=O)C)c2cc (c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C; O=S(=O )(c1sc(nc1C)C)Nc3cc(c2sc(nc2C)NC(=O)C)cn c3F |
N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide; N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-fluoro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide |
| 28809 | IQY | 1 | C22 H24 N4 O | InChI=1S/C22H24N4O/c1-3-2 2(27,4-2)11-10-14-8-9-17- 16(12-14)19-18(25-17)7-5- 6-15-13-24-21(23)26-20(15 )19/h8-9,12-13,25,27H,3-7 H2,1-2H3,(H2,23,24,26); HLOKNMXIRZIMSC-UHFFFAOYSA-N |
CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c 3c2c1; CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2) CCCc4c3nc(nc4)N)O |
1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol |
| 28810 | IQZ DB02191 |
1 | C15 H16 N2 O | InChI=1S/C15H16N2O/c18-13 -9-17-8-4-3-7-12(17)15-14 (13)10-5-1-2-6-11(10)16-1 5/h1-2,5-6,12,16H,3-4,7-9 H2/t12-/m0/s1; PGKUSHWBQJPFOP-LBPRGKRZSA-N |
c1ccc2c(c1)c3c([nH]2)C4CCCCN4CC3=O; c1cc c2c(c1)c3c([nH]2)[C@@H]4CCCC[N@]4CC3=O; O=C1CN2CCCC[CH]2c3[nH]c4ccccc4c13; O=C1C N2CCCC[C@H]2c3[nH]c4ccccc4c13 |
(12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7(6H)-one |
| 28811 | IR | 4 | Ir | InChI=1S/Ir/q+4; MOHYGSBMXIJZBJ-UHFFFAOYSA-N |
[Ir+4] | IRIDIUM ION |
| 28812 | IR0 | 4 | O184 P8 W48 | InChI=1S/8HO4P.64H2O.88O. 48W/c8*1-5(2,3)4;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;/h8*5H;64 *1H2;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;/q8*-2;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;3 2*+1;16*+3/p-64; NPCCKDHTTLWWGE-UHFFFAOYSA-A |
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O. O.O.O.O.O1[P@@]23O[W]45O[W]67O[P@]89O[W] %10%11O[W]1%12O[W]%13%14O[W]%15(O%12)O[W ]%16%17O[W]%18%19O[P@@]%20%21O[W]%22%23O [W]%24%25O[P@]%26%27O[W]%28(O%18)O[W]%29 %30O[W](O%19)(O%16)O[W]%31(O%20)(O%22)O[ W](O%21)(O%17)(O%23)O[W](O2)(O%15)(O4)O[ W](O3)(O%13)(O5)O[W]%32(O8)(O[W](O%10)(O %14)O[W]%33(O%11)O[W]%34%35O[W]%36%37O[P @]%38%39O[W]%40%41O[W]%42%43O[P@]%44%45O [W]%46(O%36)O[W]%47%48O[W](O%37)(O%34)O[ W](O%38)(O%40)(O[W](O%39)(O%35)(O%41)O[W ](O9)(O%33)(O6)O%32)O[W](O%44)(O%47)(O%4 2)O[W]%49(O%45)(O[W](O%46)(O%48)O[W]%50% 51O[W]%52%53O[P@]%54%55O[W]%56%57O[W]%58 %59O[P@@]%60%61O[W]%62(O%52)O[W]%63%64O[ W](O%28)(O%29)O[W](O%26)(O%24)(O[W](O%27 )(O%30)(O%25)O%31)O[W](O%60)(O%63)(O%58) O[W]%65(O%61)(O[W](O%62)(O%64)O[W](O%53) (O%50)O[W](O%54)(O%56)(O%65)O[W](O%55)(O %51)(O%57)O%49)O%59)O%43)O7; [O][W]123(O [P]45O[W]67(O[W]89(O[P]%10%11O[W]%12(O1) (O[W]1%13%14(O%10[W]%10(O8)(O1)(O[W]18(O 9)(O%11[W](O%12)(O1)(O%13)(O[W]19(O2)(O4 [W](O6)(O1)(O8)(O[W]12(O7)(O5[W](O3)(O1) (O9)(O[W]134(O[W]56(O[P]78O1[W]1(O3)(O2) (O[W]2(O7)(O[W]37(O[P]9%11O[W]%12(O5)(O[ W]5%13%15(O9[W](O3)(O5)(O[W]35(O7)(O%11[ W](O%12)(O3)(O%13)(O[W]3(O6)(O4)(O8[W](O 2)(O3)(O1)(O5)[O])[O])[O])[O])(O[W]123(O [W]45(O[P]67O1[W]1(O2)(O%15)(O[W]2(O6)(O [W]68(O[P]9%11O[W]%12(O4)(O[W]4%13%15(O9 [W](O6)(O4)(O[W]46(O8)(O%11[W](O%12)(O4) (O%13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O 6)[O])[O])[O])[O])(O[W]123(O[W]45(O[P]67 O1[W]1(O2)(O%15)(O[W]2(O6)(O[W]68(O[P]9% 11O[W]%12(O4)(O[W]4%13(O%14)(O9[W](O6)(O 4)(O%10)(O[W]46(O8)(O%11[W](O%12)(O4)(O% 13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O6)[ O])[O])[O])[O])[O])[O])([O])[O])([O])[O] )([O])[O])[O])([O])[O])[O])[O])[O])([O]) [O])([O])[O])([O])[O])[O])([O])[O])[O])[ O])[O])([O])[O])([O])[O])([O])[O])[O])([ O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[ O])([O])[O])([O])[O])([O])[O])[O]; O.O.O .O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O .O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O .O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O .O.O1[P]23O[W]45O[W]67O[P]89O[W]%10%11O[ W]1%12O[W]%13%14O[W]%15(O%12)O[W]%16%17O [W]%18%19O[P]%20%21O[W]%22%23O[W]%24%25O [P]%26%27O[W]%28(O%18)O[W]%29%30O[W](O%1 9)(O%16)O[W]%31(O%20)(O%22)O[W](O%21)(O% 17)(O%23)O[W](O2)(O%15)(O4)O[W](O3)(O%13 )(O5)O[W]%32(O8)(O[W](O%10)(O%14)O[W]%33 (O%11)O[W]%34%35O[W]%36%37O[P]%38%39O[W] %40%41O[W]%42%43O[P]%44%45O[W]%46(O%36)O [W]%47%48O[W](O%37)(O%34)O[W](O%38)(O%40 )(O[W](O%39)(O%35)(O%41)O[W](O9)(O%33)(O 6)O%32)O[W](O%44)(O%47)(O%42)O[W]%49(O%4 5)(O[W](O%46)(O%48)O[W]%50%51O[W]%52%53O [P]%54%55O[W]%56%57O[W]%58%59O[P]%60%61O [W]%62(O%52)O[W]%63%64O[W](O%28)(O%29)O[ W](O%26)(O%24)(O[W](O%27)(O%30)(O%25)O%3 1)O[W](O%60)(O%63)(O%58)O[W]%65(O%61)(O[ W](O%62)(O%64)O[W](O%53)(O%50)O[W](O%54) (O%56)(O%65)O[W](O%55)(O%51)(O%57)O%49)O %59)O%43)O7 |
P8W48O184 polyoxometalate |
| 28813 | IR1 ZINC000095920846 |
2 | C18 H10 N6 O | InChI=1S/C18H10N6O/c25-18 -12-10-13(19-20-17(12)21- 22-18)15-14-8-4-5-9-24(14 )23-16(15)11-6-2-1-3-7-11 /h1-10H; RURYGRIJIZXNQD-UHFFFAOYSA-N |
O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45; O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5 ; c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)N= NC5=O |
5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one |
| 28814 | IR2 CHEMBL4244382 |
2 | C27 H22 N4 O2 | InChI=1S/C27H22N4O2/c32-2 7-24-17-19(22-11-12-28-25 -4-2-1-3-23(22)25)5-10-26 (24)29-18-31(27)21-8-6-20 (7-9-21)30-13-15-33-16-14 -30/h1-12,17-18H,13-16H2; MTDJGYWCNQTZLJ-UHFFFAOYSA-N |
O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc (cc5)N6CCOCC6; c1ccc2c(c1)c(ccn2)c3ccc4c (c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6 |
3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one |
| 28815 | IR3 | 1 | Ir | InChI=1S/Ir/q+3; MILUBEOXRNEUHS-UHFFFAOYSA-N |
[Ir+3] | IRIDIUM (III) ION |
| 28816 | IR4 CHEMBL3739482 ZINC000095920941 |
1 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-14 (23)18-13-16(17-4-2-3-6-2 0-17)19-12-15(5-7-22(18)1 9)21-8-10-24-11-9-21/h2-7 ,12-13H,8-11H2,1H3; JNCJVBDKESBLNW-UHFFFAOYSA-N |
CC(=O)c1cc(c2n1ccc(c2)N3CCOCC3)c4ccccn4; CC(=O)c1cc(c2ccccn2)c3cc(ccn13)N4CCOCC4 ; O=C(c2cc(c1ncccc1)c3cc(ccn23)N4CCOCC4) C |
1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone |
| 28817 | IR5 CHEMBL3770493 ZINC000095920942 |
1 | C23 H19 N O3 | InChI=1S/C23H19NO3/c1-16( 26)22-14-21(20-10-6-5-7-1 7(20)15-25)23-13-19(11-12 -24(22)23)27-18-8-3-2-4-9 -18/h2-14,25H,15H2,1H3; AHWAKNWAECVAHU-UHFFFAOYSA-N |
CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4 CO; CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4cc ccc4CO; O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4 ccccc4CO)C |
1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone |
| 28818 | IR6 CHEMBL3770277 ZINC000095920943 |
1 | C23 H19 N O4 S | InChI=1S/C23H19NO4S/c1-16 (25)21-15-20(19-10-6-7-11 -23(19)29(2,26)27)22-14-1 8(12-13-24(21)22)28-17-8- 4-3-5-9-17/h3-15H,1-2H3; DNOOBVIUDXIJGO-UHFFFAOYSA-N |
CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4 [S](C)(=O)=O; CC(=O)c1cc(c2n1ccc(c2)Oc3c cccc3)c4ccccc4S(=O)(=O)C; O=S(=O)(c4cccc c4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C |
1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone |
| 28819 | IR7 | 4 | C19 H25 N3 O5 | InChI=1S/C19H25N3O5/c23-1 7(14-1-3-16(4-2-14)27-13- 19(25)26)11-22-10-9-21(12 -18(22)24)15-5-7-20-8-6-1 5/h1-4,15,20H,5-13H2,(H,2 5,26); MUAXNFFODHNENM-UHFFFAOYSA-N |
c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC( =O)O; O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1= O)C1CCNCC1; OC(=O)COc1ccc(cc1)C(=O)CN2CC N(CC2=O)C3CCNCC3 |
(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid |
| 28820 | IR8 | 2 | C6 H15 N O10 P2 | InChI=1S/C6H15NO10P2/c8-5 -3(1-16-18(10,11)12)7-4(6 (5)9)2-17-19(13,14)15/h3- 9H,1-2H2,(H2,10,11,12)(H2 ,13,14,15)/t3-,4-,5-,6+/m 1/s1; JDMJAXIARMVOFV-KAZBKCHUSA-N |
C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O; C([C@@H]1[C@H]([C@H]([C@H](N1)COP(=O)(O )O)O)O)OP(=O)(O)O; O[C@@H]1[C@H](O)[C@@H ](CO[P](O)(O)=O)N[C@@H]1CO[P](O)(O)=O; O [CH]1[CH](O)[CH](CO[P](O)(O)=O)N[CH]1CO[ P](O)(O)=O; O=P(O)(O)OCC1NC(COP(O)(O)=O) C(C1O)O |
[(2R,3S,4R,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)] |
| 28821 | IR9 | 2 | C6 H15 N O10 P2 | InChI=1S/C6H15NO10P2/c8-5 -3(1-16-18(10,11)12)7-4(6 (5)9)2-17-19(13,14)15/h3- 9H,1-2H2,(H2,10,11,12)(H2 ,13,14,15)/t3-,4-,5-,6+/m 0/s1; JDMJAXIARMVOFV-OMMKOOBNSA-N |
C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O; C([C@H]1[C@H]([C@H]([C@@H](N1)COP(=O)(O )O)O)O)OP(=O)(O)O; O=P(O)(OCC1C(C(C(N1)C OP(O)(O)=O)O)O)O; O[CH]1[CH](O)[CH](CO[P ](O)(O)=O)N[CH]1CO[P](O)(O)=O; O[C@H]1[C @@H](O)[C@H](CO[P](O)(O)=O)N[C@H]1CO[P]( O)(O)=O |
[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)] |
| 28822 | IRA ZINC000004237854 |
0 | C9 H9 Br O3 | InChI=1S/C9H9BrO3/c1-13-8 -3-2-7(10)4-6(8)5-9(11)12 /h2-4H,5H2,1H3,(H,11,12); BBHBUJQFVCMESB-UHFFFAOYSA-N |
Brc1cc(c(OC)cc1)CC(=O)O; COc1ccc(cc1CC(= O)O)Br; COc1ccc(Br)cc1CC(O)=O |
(5-bromo-2-methoxyphenyl)acetic acid |
| 28823 | IRB CHEMBL1233659 ZINC000101658932 |
1 | C17 H10 Br N3 O4 | InChI=1S/C17H10BrN3O4/c18 -10-3-1-2-8-12(16(22)20-1 3(8)10)15-14(21-25)9-6-7( 17(23)24)4-5-11(9)19-15/h 1-6,19,25H,(H,20,22)(H,23 ,24)/b15-12-,21-14+; UHBJSHHMZNYBAE-HQMCVCOQSA-N |
ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(B r)cccc34; c1cc\2c(c(c1)Br)NC(=O)/C2=C\3/ C(=N/O)/c4cc(ccc4N3)C(=O)O; O\N=C1\C(Nc2 ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34; c1cc2c(c(c1)Br)NC(=O)C2=C3C(=NO)c4cc(cc c4N3)C(=O)O |
(2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid; Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid |
| 28824 | IRC ZINC000198017613 |
2 | C27 H46 N7 O18 P3 S | InChI=1S/C27H46N7O18P3S/c 1-14(2)9-15(35)26(40)56-8 -7-29-17(36)5-6-30-24(39) 21(38)27(3,4)11-49-55(46, 47)52-54(44,45)48-10-16-2 0(51-53(41,42)43)19(37)25 (50-16)34-13-33-18-22(28) 31-12-32-23(18)34/h12-16, 19-21,25,35,37-38H,5-11H2 ,1-4H3,(H,29,36)(H,30,39) (H,44,45)(H,46,47)(H2,28, 31,32)(H2,41,42,43)/t15-, 16-,19-,20-,21+,25-/m1/s1; CFNPCSNXESBNGR-LYALRYAQSA-N |
CC(C)CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)C OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n cnc3N)O)OP(=O)(O)O)O)O; O=C(SCCNC(=O)CCN C(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3O C(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O) CC(C)C; CC(C)C[C@H](C(=O)SCCNC(=O)CCNC(= O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O) (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3 c2ncnc3N)O)OP(=O)(O)O)O)O; CC(C)C[CH](O) C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P ](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[ CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C) C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O) C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[ C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c (N)ncnc23 |
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl ]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydroxy-4-methyl-pentanethioate; (R)-2-hydroxy-4-methylpentanoyl-CoA |
| 28825 | IRD | 1 | C21 H22 N4 O | InChI=1S/C21H22N4O/c1-3-2 1(2,26)10-9-13-7-8-16-15( 11-13)18-17(24-16)6-4-5-1 4-12-23-20(22)25-19(14)18 /h7-8,11-12,24,26H,3-6H2, 1-2H3,(H2,22,23,25)/t21-/ m0/s1; ALQLTPNCVCECNJ-NRFANRHFSA-N |
CC[C@](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc 4c3c2c1; CCC(C)(C#Cc1ccc2c(c1)c-3c([nH]2 )CCCc4c3nc(nc4)N)O; CC[C](C)(O)C#Cc1ccc2 [nH]c3CCCc4cnc(N)nc4c3c2c1; CC[C@@](C)(C #Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N) O |
(3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol |
| 28826 | IRE CHEMBL939 DB00317 ZINC000019632614 |
13 | C22 H24 Cl F N4 O3 | InChI=1S/C22H24ClFN4O3/c1 -29-20-13-19-16(12-21(20) 31-8-2-5-28-6-9-30-10-7-2 8)22(26-14-25-19)27-15-3- 4-18(24)17(23)11-15/h3-4, 11-14H,2,5-10H2,1H3,(H,25 ,26,27); XGALLCVXEZPNRQ-UHFFFAOYSA-N |
COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c (c4)Cl)F; Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(c c12)OCCCN1CCOCC1; COc1cc2ncnc(Nc3ccc(F)c (Cl)c3)c2cc1OCCCN4CCOCC4 |
Gefitinib |
| 28827 | IRF ZINC000034951247 |
1 | C16 H17 I N4 O6 | InChI=1S/C16H17IN4O6/c1-6 -2-8-9(3-7(6)17)21(4-10(2 3)13(25)11(24)5-22)14-12( 18-8)15(26)20-16(27)19-14 /h2-3,10-11,13,22-25H,4-5 H2,1H3,(H,20,26,27)/t10-, 11+,13-/m0/s1; GXUZMSUHTJJUNU-LOWVWBTDSA-N |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH]( O)[CH](O)CO)c2cc1I; Cc1cc2c(cc1I)N(C3=NC (=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O; Cc1cc2N =C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@ H](O)CO)c2cc1I; Cc1cc2c(cc1I)N(C3=NC(=O) NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O )O; Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC (O)C(O)C(O)CO |
1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL; 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL) |
| 28828 | IRG | 11 | C17 H16 N4 | InChI=1S/C17H16N4/c18-12- 6-9-14-15(10-12)20-16(11- 4-2-1-3-5-11)21-17(14)19- 13-7-8-13/h1-6,9-10,13H,7 -8,18H2,(H,19,20,21); WCANXWUISJCJOB-UHFFFAOYSA-N |
n2c1c(ccc(c1)N)c(nc2c3ccccc3)NC4CC4; c1c cc(cc1)c2nc3cc(ccc3c(n2)NC4CC4)N; Nc1ccc 2c(NC3CC3)nc(nc2c1)c4ccccc4 |
N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine |
| 28829 | IRH CHEMBL379064 DB16767 ZINC000000517261 |
3 | C16 H12 O7 | InChI=1S/C16H12O7/c1-22-1 1-4-7(2-3-9(11)18)16-15(2 1)14(20)13-10(19)5-8(17)6 -12(13)23-16/h2-6,17-19,2 1H,1H3; IZQSVPBOUDKVDZ-UHFFFAOYSA-N |
COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O) O; COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O )=O)O; COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc (O)cc3O2 |
isorhamnetin; 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one |
| 28830 | IRI | 0 | H18 Ir N6 | InChI=1S/Ir.6H3N/h;6*1H3/ q+3;;;;;;; CGMAOQLDNKCXGK-UHFFFAOYSA-N |
N.N.N.N.N.N.[Ir+3]; [NH3][Ir+3]([NH3])([ NH3])([NH3])([NH3])[NH3] |
IRIDIUM HEXAMMINE ION |
| 28831 | IRJ ZINC000001697492 |
1 | C14 H12 O2 | InChI=1S/C14H12O2/c15-14( 16)13-8-6-12(7-9-13)10-11 -4-2-1-3-5-11/h1-9H,10H2, (H,15,16); FPHVRPCVNPHPBH-UHFFFAOYSA-N |
O=C(O)c1ccc(Cc2ccccc2)cc1; OC(=O)c1ccc(C c2ccccc2)cc1; c1ccc(cc1)Cc2ccc(cc2)C(=O) O |
4-benzylbenzoic acid |
| 28832 | IRK | 1 | C21 H37 N3 O8 S | InChI=1S/C21H37N3O8S/c1-4 -5-13-9-15(13)11-32-21(28 )24-16(8-12(2)3)19(26)23- 17(20(27)33(29,30)31)10-1 4-6-7-22-18(14)25/h12-17, 20,27H,4-11H2,1-3H3,(H,22 ,25)(H,23,26)(H,24,28)(H, 29,30,31)/t13-,14-,15-,16 -,17-,20+/m0/s1; ZYXQADHLOGEXOL-CLTKYUOCSA-N |
CCC[C@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C( =O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O )(=O)=O; CCC[C@H]1C[C@H]1COC(=O)N[C@@H]( CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O) S(=O)(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(= O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CC1 COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O) S(=O)(=O)O; CCC[CH]1C[CH]1COC(=O)N[CH](C C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S ](O)(=O)=O |
(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
| 28833 | IRL | 2 | C36 H35 N3 O4 | InChI=1S/C36H35N3O4/c1-23 -17-24(2)19-28(18-23)35(4 1)39(3)33(20-25-13-15-27( 16-14-25)26-9-5-4-6-10-26 )34(40)38-32(36(42)43)21- 29-22-37-31-12-8-7-11-30( 29)31/h4-19,22,32-33,37H, 20-21H2,1-3H3,(H,38,40)(H ,42,43)/t32-,33+/m1/s1; UZDORQWMYRRLQV-SAIUNTKASA-N |
Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3cccc c3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C; C c1cc(cc(c1)C(=O)N(C)[C@@H](Cc2ccc(cc2)c3 ccccc3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(= O)O)C; O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC( C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc 5; CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[ C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc( C)cc(C)c5; CN([CH](Cc1ccc(cc1)c2ccccc2)C (=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O) c5cc(C)cc(C)c5 |
(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name) |
| 28834 | IRM ZINC000030729947 |
173 | C40 H58 O | InChI=1S/C40H58O/c1-33(2) 19-13-22-36(5)25-16-28-37 (6)26-14-23-34(3)20-11-12 -21-35(4)24-15-27-38(7)29 -17-30-39(8)31-18-32-40(9 ,10)41/h11-12,14-17,19-21 ,23-30,41H,13,18,22,31-32 H2,1-10H3/b12-11+,23-14+, 24-15+,28-16+,29-17+,34-2 0+,35-21+,36-25+,37-26+,3 8-27+,39-30+; CNYVJTJLUKKCGM-RGGGOQHISA-N |
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\ C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/ C)/C)/C)C; CC(=CCCC(=CC=CC(=CC=CC(=CC=CC =C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C)C )C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=C C=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O; CC( C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/ C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O |
1,2-Dihydro-psi,psi-caroten-1-ol; Rhodopin; (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol |
| 28835 | IRN ZINC000058650251 |
6 | C8 H13 N2 O7 P | InChI=1S/C8H13N2O7P/c11-6 -5(3-16-18(13,14)15)17-8( 7(6)12)10-2-1-9-4-10/h1-2 ,4-8,11-12H,3H2,(H2,13,14 ,15)/t5-,6-,7-,8-/m1/s1; YEBULYOZZUNFGU-WCTZXXKLSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2 ccnc2; c1cn(cn1)C2C(C(C(O2)COP(=O)(O)O)O )O; c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@H](O 2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@@H ](O[C@@H]1CO[P](O)(O)=O)n2ccnc2; O=P(O)( O)OCC2OC(n1cncc1)C(O)C2O |
1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole |
| 28836 | IRO ZINC000001642475 |
2 | C5 H3 I N2 O4 | InChI=1S/C5H3IN2O4/c6-1-2 (4(10)11)7-5(12)8-3(1)9/h (H,10,11)(H2,7,8,9,12); NWVVOUXUHGRCGE-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(I)C(=O)N1; C1(=C(NC(=O) NC1=O)C(=O)O)I; OC(=O)C1=C(I)C(=O)NC(=O) N1 |
5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-iodoorotic acid |
| 28837 | IRP CHEMBL1233663 DB02075 ZINC000015479974 |
6 | C11 H15 N4 O7 P | InChI=1S/C11H15N4O7P/c16- 9-5(2-22-23(19,20)21)15-7 (10(9)17)4-1-12-8-6(4)13- 3-14-11(8)18/h1,3,5,7,9-1 0,12,15-17H,2H2,(H,13,14, 18)(H2,19,20,21)/t5-,7+,9 -,10+/m1/s1; VJTAXXUIRYOXBT-KUBHLMPHSA-N |
O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@ H]1O)c2c[nH]c3C(=O)NC=Nc23; c1c(c2c([nH] 1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N 3)COP(=O)(O)O)O)O; c1c(c2c([nH]1)C(=O)NC =N2)C3C(C(C(N3)COP(=O)(O)O)O)O; O[CH]1[C H](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C (=O)NC=Nc23; O=P(OCC3NC(c2c1N=CNC(=O)c1n c2)C(O)C3O)(O)O |
(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE |
| 28838 | IRQ | 1 | C37 H25 F4 Ir N5 O2 | InChI=1S/C15H13N3O2.2C11H 6F2N.Ir/c19-14-6-7-15(20) 18(14)10-11-4-5-13(17-9-1 1)12-3-1-2-8-16-12;2*12-8 -4-5-9(10(13)7-8)11-3-1-2 -6-14-11;/h1-5,8-9H,6-7,1 0H2;2*1-4,6-7H;/q;;;+3; QUFXSILAYVLQGU-UHFFFAOYSA-N |
c1c(cc2c(c1F)C3=[N]([Ir+3]245(c6cc(cc(c6 C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)C9=[N] 5C=C(C=C9)CN1C(=O)CCC1=O)C=CC=C3)F; Fc1c c(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1) c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn 7 |
lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III) |
| 28839 | IRR | 1 | C21 H35 N3 O5 | InChI=1S/C21H35N3O5/c1-4- 5-14-9-16(14)12-29-21(28) 24-18(8-13(2)3)20(27)23-1 7(11-25)10-15-6-7-22-19(1 5)26/h11,13-18H,4-10,12H2 ,1-3H3,(H,22,26)(H,23,27) (H,24,28)/t14-,15+,16+,17 +,18+/m1/s1; JXXLXBAHHCCJDG-FPSMNIFISA-N |
CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC 2=O)C=O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)N C(CC1CCNC1=O)C=O; CCC[CH]1C[CH]1COC(=O)N [CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O ; CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C )C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O |
N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide |
| 28840 | IRS ZINC000001664996 |
0 | C4 H9 N | InChI=1S/C4H9N/c1-4(2)3-5 /h1,3,5H2,2H3; VXDHQYLFEYUMFY-UHFFFAOYSA-N |
C=C(/C)CN; CC(=C)CN | 2-methylprop-2-en-1-amine |
| 28841 | IRU CHEMBL3275945 ZINC000004343992 |
6 | C4 H6 N2 O | InChI=1S/C4H6N2O/c7-3-4-1 -2-5-6-4/h1-2,7H,3H2,(H,5 ,6); UIEABCXJWANXFS-UHFFFAOYSA-N |
OCc1[nH]ncc1; c1cn[nH]c1CO | 1~{H}-pyrazol-5-ylmethanol |
| 28842 | IRV | 16 | C17 H21 N3 O3 | InChI=1S/C17H21N3O3/c21-1 6(8-4-5-10-20-11-9-18-13- 20)19-15(17(22)23)12-14-6 -2-1-3-7-14/h1-3,6-7,9,11 ,13,15H,4-5,8,10,12H2,(H, 19,21)(H,22,23)/t15-/m0/s 1; XWFLBNSJOTZCGC-HNNXBMFYSA-N |
OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCn2ccnc2; c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCn2ccnc2; O C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn2ccnc2; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCn2ccn c2 |
(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid |
| 28843 | IRW | 2 | C25 H37 N3 O9 S | InChI=1S/C25H37N3O9S/c1-1 4(2)10-20(23(30)27-21(24( 31)38(33,34)35)12-16-8-9- 26-22(16)29)28-25(32)37-1 3-17-11-19(17)15-4-6-18(3 6-3)7-5-15/h4-7,14,16-17, 19-21,24,31H,8-13H2,1-3H3 ,(H,26,29)(H,27,30)(H,28, 32)(H,33,34,35)/t16-,17-, 19-,20-,21-,24-/m0/s1; GJLMLKMKSRQJFM-LPKXYDHTSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CC2c3ccc(cc3)OC; COc1ccc(cc1 )[CH]2C[CH]2COC(=O)N[CH](CC(C)C)C(=O)N[C H](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CO c1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC( CC1CCNC1=O)C(O)S(=O)(=O)O; COc1ccc(cc1)[ C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O) N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)( =O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H] 1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@ @H]2C[C@H]2c3ccc(cc3)OC |
(1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 28844 | IRX ZINC000032309326 |
1 | C19 H23 N3 O3 | InChI=1S/C19H23N3O3/c1-14 -17(21-19(25-14)15-8-4-2- 5-9-15)18(24)20-11-13-22- 12-7-3-6-10-16(22)23/h2,4 -5,8-9H,3,6-7,10-13H2,1H3 ,(H,20,24); QHOJMCXWPJSDFS-UHFFFAOYSA-N |
Cc1oc(nc1C(=O)NCCN2CCCCCC2=O)c3ccccc3; C c1c(nc(o1)c2ccccc2)C(=O)NCCN3CCCCCC3=O |
5-methyl-N-[2-(2-oxidanylideneazepan-1-yl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide |
| 28845 | IRY | 28 | C17 H34 O4 Se | InChI=1S/C17H34O4Se/c1-2- 3-4-9-12-22-13-10-7-5-6-8 -11-17(20)21-15-16(19)14- 18/h16,18-19H,2-15H2,1H3/ t16-/m0/s1; NDMGORYXSUYATF-INIZCTEOSA-N |
CCCCCC[Se]CCCCCCCC(=O)OC[C@@H](O)CO; CCC CCC[Se]CCCCCCCC(=O)OC[C@H](CO)O; CCCCCC[ Se]CCCCCCCC(=O)OC[CH](O)CO; CCCCCC[Se]CC CCCCCC(=O)OCC(CO)O |
[(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate |
| 28846 | IRZ | 1 | C24 H32 Cl N3 O5 | InChI=1S/C24H32ClN3O5/c1- 14(2)8-21(23(31)27-19(12- 29)10-16-6-7-26-22(16)30) 28-24(32)33-13-17-11-20(1 7)15-4-3-5-18(25)9-15/h3- 5,9,12,14,16-17,19-21H,6- 8,10-11,13H2,1-2H3,(H,26, 30)(H,27,31)(H,28,32)/t16 -,17-,19-,20-,21-/m0/s1; MMZNSFGNZLNDCE-XYYCENQHSA-N |
Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)N C(CC1CCNC1=O)C=O; CC(C)C[C@H](NC(=O)OC[C @@H]1C[C@H]1c2cccc(Cl)c2)C(=O)N[C@@H](C[ C@@H]3CCNC3=O)C=O; CC(C)CC(C(=O)NC(CC1CC NC1=O)C=O)NC(=O)OCC2CC2c3cccc(c3)Cl; CC( C)C[CH](NC(=O)OC[CH]1C[CH]1c2cccc(Cl)c2) C(=O)N[CH](C[CH]3CCNC3=O)C=O; CC(C)C[C@@ H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(= O)OC[C@@H]2C[C@H]2c3cccc(c3)Cl |
N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 28847 | IS0 ZINC000000057133 |
1 | C8 H9 Br O2 | InChI=1S/C8H9BrO2/c1-10-7 -4-3-6(9)5-8(7)11-2/h3-5H ,1-2H3; KBTMGSMZIKLAHN-UHFFFAOYSA-N |
COc1ccc(cc1OC)Br; COc1ccc(Br)cc1OC | 4-bromanyl-1,2-dimethoxy-benzene |
| 28848 | IS1 CHEMBL1233664 ZINC000058650363 |
3 | C29 H38 N3 O6 | InChI=1S/C29H37N3O6/c33-2 0-24-26(35)27(36)29(38-24 )32-16-6-8-22(19-32)11-12 -25(34)30-15-5-4-7-21-13- 17-31(18-14-21)28(37)23-9 -2-1-3-10-23/h1-3,6,8-12, 16,19,21,24,26-27,29,33,3 5-36H,4-5,7,13-15,17-18,2 0H2/p+1/b12-11+/t24-,26-, 27-,29-/m1/s1; NQSRPUVKZPKDIV-NNOPKNNOSA-O |
c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3 ccc[n+](c3)C4C(C(C(O4)CO)O)O; OC[C@H]1O[ C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(= O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2; OC[CH ]1O[CH]([CH](O)[CH]1O)[n+]2cccc(C=CC(=O) NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2; O=C(c1c cccc1)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+] (c3)C4OC(C(O)C4O)CO; c1ccc(cc1)C(=O)N2CC C(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)[C@H]4 [C@@H]([C@@H]([C@H](O4)CO)O)O |
3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium; 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium |
| 28849 | IS2 CHEMBL284362 DB03628 |
1 | C9 H12 N O4 P | InChI=1S/C9H12NO4P/c1-2-7 -3-5-8(6-4-7)10-9(11)15(1 2,13)14/h3-6H,2H2,1H3,(H, 10,11)(H2,12,13,14); KGNSYMGWPCEFDZ-UHFFFAOYSA-N |
CCc1ccc(NC(=O)[P](O)(O)=O)cc1; CCc1ccc(c c1)NC(=O)P(=O)(O)O |
[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID; ISO24 |
| 28850 | IS3 | 2 | C5 H14 O6 P2 S | InChI=1S/C5H14O6P2S/c1-5( 2)3-4-10-12(6,7)11-13(8,9 )14/h5H,3-4H2,1-2H3,(H,6, 7)(H2,8,9,14); JPPCYMVZXKAWTF-UHFFFAOYSA-N |
O=P(O)(OP(=O)(OCCC(C)C)O)S; CC(C)CCO[P]( O)(=O)O[P](O)(S)=O; CC(C)CCOP(=O)(O)OP(= O)(O)S; CC(C)CCO[P@@](=O)(O)O[P@](=O)(O) S |
Isopentenyl Diphosphate Beta-S; O-(3-methylbutyl) trihydrogen thiodiphosphate |
| 28851 | IS4 | 1 | C23 H30 Br N5 O4 | InChI=1S/C23H30BrN5O4/c1- 4-18(30)28-9-6-13(7-10-28 )15-5-8-26-23-19(22(25)31 )21(27-29(15)23)14-11-16( 32-2)20(24)17(12-14)33-3/ h11-13,15,26H,4-10H2,1-3H 3,(H2,25,31)/t15-/m0/s1; GQJVVSVHZDAEOE-HNNXBMFYSA-N |
CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC) c(Br)c(OC)c4)c3C(N)=O; CCC(=O)N1CCC(CC1) [C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3 C(N)=O; CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C (=O)N)c4cc(c(c(c4)OC)Br)OC; CCC(=O)N1CCC (CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4cc(c(c( c4)OC)Br)OC |
(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 28852 | IS5 | 2 | C24 H32 F N3 O5 | InChI=1S/C24H32FN3O5/c1-1 4(2)8-21(23(31)27-19(12-2 9)10-16-6-7-26-22(16)30)2 8-24(32)33-13-17-11-20(17 )15-4-3-5-18(25)9-15/h3-5 ,9,12,14,16-17,19-21H,6-8 ,10-11,13H2,1-2H3,(H,26,3 0)(H,27,31)(H,28,32)/t16- ,17-,19-,20-,21-/m0/s1; AGVPPNJLOUOQLP-XYYCENQHSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3cccc(c3)F; Fc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)N C(CC1CCNC1=O)C=O; CC(C)CC(C(=O)NC(CC1CCN C1=O)C=O)NC(=O)OCC2CC2c3cccc(c3)F; CC(C) C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2cccc(F)c2 )C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O; CC(C) C[CH](NC(=O)OC[CH]1C[CH]1c2cccc(F)c2)C(= O)N[CH](C[CH]3CCNC3=O)C=O |
N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 28853 | IS6 | 1 | C10 H13 Br N2 O2 | InChI=1S/C10H13BrN2O2/c1- 8(14)13-7-2-4-9(13)10(15) 12-6-3-5-11/h9H,2,4,6-7H2 ,1H3,(H,12,15)/t9-/m1/s1; KFRJPJBTQUXTFP-SECBINFHSA-N |
CC(=O)N1CCCC1C(=O)NCC#CBr; CC(=O)N1CCC[C @@H]1C(=O)NCC#CBr; CC(=O)N1CCC[CH]1C(=O) NCC#CBr |
(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide |
| 28854 | IS7 CHEMBL4537338 ZINC000034410067 |
1 | C10 H11 N O | InChI=1S/C10H11NO/c1-7-3- 4-9-8(5-7)6-10(12)11(9)2/ h3-5H,6H2,1-2H3; OSKUFVWHNUVFJR-UHFFFAOYSA-N |
CN1C(=O)Cc2cc(C)ccc12; Cc1ccc2c(c1)CC(=O )N2C |
1,5-dimethyl-3~{H}-indol-2-one |
| 28855 | IS8 CHEMBL1161685 |
12 | C H N S | InChI=1S/CHNS/c2-1-3/h2H; GRHBQAYDJPGGLF-UHFFFAOYSA-N |
C(=N)=S; N=C=S | isothiocyanate |
| 28856 | IS9 CHEMBL1208358 ZINC000001693329 |
1 | C3 H7 N S2 | InChI=1S/C3H7NS2/c1-4(2)3 (5)6/h1-2H3,(H,5,6); MZGNSEAPZQGJRB-UHFFFAOYSA-N |
CN(C)C(S)=S; CN(C)C(=S)S | dimethylcarbamodithioic acid |
| 28857 | ISA DB02570 ZINC000003873623 |
3 | C9 H9 I O2 S | InChI=1S/C9H9IO2S/c10-7-3 -1-6(2-4-7)5-8(13)9(11)12 /h1-4,8,13H,5H2,(H,11,12) /t8-/m0/s1; MXQYDIIKDPMYMF-QMMMGPOBSA-N |
c1cc(ccc1C[C@@H](C(=O)O)S)I; OC(=O)[C@@H ](S)Cc1ccc(I)cc1; Ic1ccc(cc1)CC(S)C(=O)O ; c1cc(ccc1CC(C(=O)O)S)I; OC(=O)[CH](S)C c1ccc(I)cc1 |
3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID; PD150606 |
| 28858 | ISB CHEMBL108778 DB02531 |
0 | C4 H8 O2 | InChI=1/C4H8O2/c1-3(2)4(5 )6/h3H,1-2H3,(H,5,6)/f/h5 H; KQNPFQTWMSNSAP-JSWHHWTPCI |
CC(C)C(O)=O; CC(C)C(=O)O; O=C(O)C(C)C | ISOBUTYRIC ACID |
| 28859 | ISC | 14 | C10 H10 O6 | InChI=1S/C10H10O6/c1-5(9( 12)13)16-7-4-2-3-6(8(7)11 )10(14)15/h2-4,7-8,11H,1H 2,(H,12,13)(H,14,15)/t7-, 8-/m0/s1; NTGWPRCCOQCMGE-YUMQZZPRSA-N |
O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O; C=C(C( =O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O; O[C@ @H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O; O [CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O; C= C(C(=O)O)OC1C=CC=C(C1O)C(=O)O |
(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid; ISOCHORISMIC ACID |
| 28860 | ISD CHEMBL486293 ZINC000100006772 |
3 | C6 H8 O6 | InChI=1S/C6H8O6/c7-1-2(8) 5-3(9)4(10)6(11)12-5/h2,5 ,7-10H,1H2/t2-,5-/m1/s1; CIWBSHSKHKDKBQ-DUZGATOHSA-N |
OC[CH](O)[CH]1OC(=O)C(=C1O)O; C(C(C1C(=C (C(=O)O1)O)O)O)O; OC[C@@H](O)[C@H]1OC(=O )C(=C1O)O; C([C@H]([C@@H]1C(=C(C(=O)O1)O )O)O)O; O=C1OC(C(O)=C1O)C(O)CO |
ISOASCORBIC ACID; (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5H)-ONE |
| 28861 | ISE | 5 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2(8 )4(10)6(12)5(11)3(1)9/h1- 5,7-11H/t1-,2-,3+,4+,5-; VYEGBDHSGHXOGT-HYFGLKJPSA-N |
C1(C(C(C(=O)C(C1O)O)O)O)O; O=C1C(O)C(O)C (O)C(O)C1O; O[CH]1[CH](O)[CH](O)C(=O)[CH ](O)[CH]1O; [C@H]1([C@H](C(=O)[C@H]([C@@ H](C1O)O)O)O)O; O[C@H]1[C@H](O)[C@@H](O) C(=O)[C@@H](O)[C@@H]1O |
(2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone; Inosose; Myo-inosose |
| 28862 | ISF DB03752 ZINC000002047443 |
2 | C14 H11 I O3 S | InChI=1S/C14H11IO3S/c1-8( 14(17)18)9-2-4-10(5-3-9)1 3(16)11-6-7-12(15)19-11/h 2-8H,1H3,(H,17,18)/t8-/m0 /s1; UIZPHGUBGPJBAR-QMMMGPOBSA-N |
CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O; C[C H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2; C[C @H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2; C[ C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O; O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2 |
P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID |
| 28863 | ISG | 2 | C24 H33 N3 O5 | InChI=1S/C24H33N3O5/c1-15 (2)10-21(23(30)26-19(13-2 8)11-17-8-9-25-22(17)29)2 7-24(31)32-14-18-12-20(18 )16-6-4-3-5-7-16/h3-7,13, 15,17-21H,8-12,14H2,1-2H3 ,(H,25,29)(H,26,30)(H,27, 31)/t17-,18-,19-,20-,21-/ m0/s1; HUKBDAJESLCQRJ-SXYSDOLCSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3ccccc3; CC (C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2ccccc2 )C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O; CC(C) C[CH](NC(=O)OC[CH]1C[CH]1c2ccccc2)C(=O)N [CH](C[CH]3CCNC3=O)C=O; CC(C)CC(C(=O)NC( CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3ccccc3; CC (C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1C CNC1=O)C=O |
N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide |
| 28864 | ISH ZINC000013675184 |
0 | C17 H27 N5 O | InChI=1S/C17H27N5O/c1-20( 2)8-5-9-22-16-13-10-12(11 -21(3)4)23-15(13)7-6-14(1 6)19-17(22)18/h6-7,12H,5, 8-11H2,1-4H3,(H2,18,19)/t 12-/m1/s1; PFHMRNGLRJXGSW-GFCCVEGCSA-N |
CN(C)CCCn1c(N)nc2ccc3O[C@@H](CN(C)C)Cc3c 12; CN(C)CCCn1c2c(ccc3c2C[C@@H](O3)CN(C) C)nc1N; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C )nc1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C )Cc3c12 |
(7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine |
| 28865 | ISI ZINC000013675186 |
0 | C17 H27 N5 O | InChI=1S/C17H27N5O/c1-20( 2)8-5-9-22-16-13-10-12(11 -21(3)4)23-15(13)7-6-14(1 6)19-17(22)18/h6-7,12H,5, 8-11H2,1-4H3,(H2,18,19)/t 12-/m0/s1; PFHMRNGLRJXGSW-LBPRGKRZSA-N |
CN(C)CCCn1c2c(ccc3c2C[C@H](O3)CN(C)C)nc1 N; CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc 3c12; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C)n c1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)C c3c12 |
(7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine |
| 28866 | ISJ ZINC000003869471 |
25 | C10 H10 O6 | InChI=1S/C10H10O6/c1-5(9( 12)13)16-8-4-6(10(14)15)2 -3-7(8)11/h2-4,7-8,11H,1H 2,(H,12,13)(H,14,15)/t7-, 8-/m1/s1; WTFXTQVDAKGDEY-HTQZYQBOSA-N |
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O ; O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O) =O; O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)= O; O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1; C =C(C(=O)O)OC1C=C(C=CC1O)C(=O)O |
(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid; Chorismic Acid |
| 28867 | ISK | 2 | C7 H9 Br N2 O2 | InChI=1S/C7H9BrN2O2/c1-6( 11)10-5-7(12)9-4-2-3-8/h4 -5H2,1H3,(H,9,12)(H,10,11 ); VNYCHSVZFAMMQB-UHFFFAOYSA-N |
CC(=O)NCC(=O)NCC#CBr | 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide |
| 28868 | ISL ZINC000031308912 |
1 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 4(15)7(17)8(18)5(16)3-22- 12-11(21)10(20)9(19)6(2-1 4)23-12/h5-14,16-21H,1-3H 2/t5-,6-,7-,8-,9-,10+,11- ,12+/m1/s1; RJPPRBMGVWEZRR-WTZPKTTFSA-N |
C(C1C(C(C(C(O1)OCC(C(C(C(=O)CO)O)O)O)O)O )O)O; OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O )[C@H](O)C(=O)CO)[C@H](O)[C@@H](O)[C@@H] 1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1 )OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O) O)O; O=C(CO)C(O)C(O)C(O)COC1OC(C(O)C(O)C 1O)CO; OC[CH]1O[CH](OC[CH](O)[CH](O)[CH] (O)C(=O)CO)[CH](O)[CH](O)[CH]1O |
6-O-alpha-D-glucopyranosyl-D-fructose; 6-O-alpha-D-glucosyl-D-fructose; 6-O-D-glucosyl-D-fructose; 6-O-glucosyl-D-fructose |
| 28869 | ISM ZINC000058649990 |
1 | C10 H11 N O4 | InChI=1S/C10H11NO4/c1-15- 9(12)4-6-2-3-7(11)5-8(6)1 0(13)14/h2-3,5H,4,11H2,1H 3,(H,13,14); NRWKEWXVSUGTJF-UHFFFAOYSA-N |
COC(=O)Cc1ccc(cc1C(=O)O)N; COC(=O)Cc1ccc (N)cc1C(O)=O; O=C(O)c1cc(N)ccc1CC(=O)OC |
5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID |
| 28870 | ISN CHEMBL326294 DB02095 ZINC000002047514 |
25 | C8 H5 N O2 | InChI=1S/C8H5NO2/c10-7-5- 3-1-2-4-6(5)9-8(7)11/h1-4 H,(H,9,10,11); JXDYKVIHCLTXOP-UHFFFAOYSA-N |
O=C1Nc2ccccc2C1=O; O=C2c1ccccc1NC2=O; c1 ccc2c(c1)C(=O)C(=O)N2 |
ISATIN |
| 28871 | ISO DB02114 ZINC000001683362 |
0 | C9 H13 N | InChI=1S/C9H13N/c1-7(2)8- 3-5-9(10)6-4-8/h3-7H,10H2 ,1-2H3; LRTFPLFDLJYEKT-UHFFFAOYSA-N |
CC(C)c1ccc(cc1)N; CC(C)c1ccc(N)cc1; Nc1c cc(cc1)C(C)C |
PARA-ISOPROPYLANILINE |
| 28872 | ISP CHEMBL144888 DB03976 ZINC000001673625 |
12 | C3 H9 O4 P | InChI=1S/C3H9O4P/c1-3(2)7 -8(4,5)6/h3H,1-2H3,(H2,4, 5,6); QPPQHRDVPBTVEV-UHFFFAOYSA-N |
CC(C)OP(=O)(O)O; CC(C)O[P](O)(O)=O; O=P( O)(O)OC(C)C |
PHOSPHORYLISOPROPANE |
| 28873 | ISQ CHEMBL12315 DB04329 ZINC000000896098 |
4 | C9 H7 N | InChI=1S/C9H7N/c1-2-4-9-7 -10-6-5-8(9)3-1/h1-7H; AWJUIBRHMBBTKR-UHFFFAOYSA-N |
c1ccc2cnccc2c1; n2ccc1c(cccc1)c2 | ISOQUINOLINE |
| 28874 | ISS ZINC000005828738 |
11 | C7 H11 N O3 | InChI=1S/C7H11NO3/c9-4-1- 3-8-6-7(11)2-5-10/h1,3-4, 8,10H,2,5-6H2/b3-1+; WWFGWBHKRFILGQ-HNQUOIGGSA-N |
O=C(CN/C=C/C=O)CCO; C(CO)C(=O)CN\C=C\C=O ; OCCC(=O)CNC=CC=O; C(CO)C(=O)CNC=CC=O; OCCC(=O)CN/C=C/C=O |
(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal |
| 28875 | IST | 0 | C8 H17 N O3 | InChI=1S/C8H17NO3/c1-3-5( 2)8(9)6(10)4-7(11)12/h5-6 ,8,10H,3-4,9H2,1-2H3,(H,1 1,12)/t5-,6-,8?/m0/s1; NUOADXFOULDPJQ-AJFZSALYSA-N |
CCC(C)C(C(CC(=O)O)O)N; CC[C@H](C)[C@@H]( N)[C@@H](O)CC(O)=O; CC[C@H](C)[C@H]([C@H ](CC(=O)O)O)N; CC[CH](C)[CH](N)[CH](O)CC (O)=O; O=C(O)CC(O)C(N)C(CC)C |
ISOSTATINE |
| 28876 | ISU DB02589 |
3 | C3 H8 N2 Se | InChI=1S/C3H8N2Se/c1-2-6- 3(4)5/h2H2,1H3,(H3,4,5); FFKYNFXDBBLWGF-UHFFFAOYSA-N |
[H]N=C(N)[Se]CC; [H]/N=C(/N)\[Se]CC; CC[ Se]C(N)=N; [N@H]=C([Se]CC)N |
SE-ETHYL-ISOSELENOUREA |
| 28877 | ISW | 22 | C34 H34 Fe N4 O4 | InChI=1S/C34H36N4O4.Fe/c1 -7-21-17(3)25-13-26-19(5) 23(9-11-33(39)40)31(37-26 )16-32-24(10-12-34(41)42) 20(6)28(38-32)15-30-22(8- 2)18(4)27(36-30)14-29(21) 35-25;/h7-8,13,15-16,29H, 1-2,9-12,14H2,3-6H3,(H4,3 5,36,37,38,39,40,41,42);/ q;+2/p-2/t29-;/m0./s1; QSWMAEGFLATCMU-JMAPEOGHSA-L |
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N] 7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C 2)C=C)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=N3 |[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C) C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C; CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c (=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n 5c(C=C13)c(C=C)c8C)C; O=C(O)CCC3=C(C4=Cc 1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7 C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C; Cc 1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N] 7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C 2)C=C)C)CCC(=O)O)C |
{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron; Isoporphyrin containing Fe |
| 28878 | ISX ZINC000006185720 |
1 | C12 H23 N O8 | InChI=1S/C12H23NO8/c14-3- 5-1-13-2-6(8(5)16)20-12-1 1(19)10(18)9(17)7(4-15)21 -12/h5-19H,1-4H2/t5-,6-,7 -,8-,9-,10+,11-,12-/m1/s1; BEXVSXHKIARRKH-FYKVHUBJSA-N |
OC[CH]1CNC[CH](O[CH]2O[CH](CO)[CH](O)[CH ](O)[CH]2O)[CH]1O; O(C1CNCC(CO)C1O)C2OC( C(O)C(O)C2O)CO; OC[C@H]1CNC[C@@H](O[C@@H ]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@ @H]1O; C1C(C(C(CN1)OC2C(C(C(C(O2)CO)O)O) O)O)CO; C1[C@@H]([C@H]([C@@H](CN1)O[C@H] 2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O )CO |
(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside; GLUCOSE BETA-1,3-ISOFAGAMINE; (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucoside; (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl D-glucoside; (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl glucoside |
| 28879 | ISY CHEMBL448120 |
10 | C5 H12 O6 P2 S | InChI=1S/C5H12O6P2S/c1-5( 2)3-4-14-13(9,10)11-12(6, 7)8/h1,3-4H2,2H3,(H,9,10) (H2,6,7,8); YLTQZUVQWVAPNP-UHFFFAOYSA-N |
CC(=C)CCSP(=O)(O)OP(=O)(O)O; CC(=C)CCS[P @@](=O)(O)OP(=O)(O)O; O=P(O)(OP(=O)(O)SC CC(=C)\C)O; CC(=C)CCS[P](O)(=O)O[P](O)(O )=O |
3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid; Isopentyl S-Thiolodiphosphate |
| 28880 | ISZ | 16 | C6 H5 N3 O | InChI=1S/C6H5N3O/c7-9-6(1 0)5-1-3-8-4-2-5/h1-4,7H/b 9-7+; QFLYISKABRUWCS-VQHVLOKHSA-N |
[H]/N=N/C(=O)c1ccncc1; O=C(N=[N@H])c1ccn cc1; N=NC(=O)c1ccncc1; [H]N=NC(=O)c1ccnc c1 |
4-(DIAZENYLCARBONYL)PYRIDINE; ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LANIZID; NYDRAZID |
| 28881 | IT0 CHEMBL5630619 |
8 | C17 H13 N3 O4 | InChI=1S/C17H13N3O4/c21-1 6(22)13-7-4-8-14(15(13)17 (23)24)20-10-12(18-19-20) 9-11-5-2-1-3-6-11/h1-8,10 H,9H2,(H,21,22)(H,23,24); HHRXBBYEGYCTGF-UHFFFAOYSA-N |
c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O )O; OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C( O)=O |
3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid |
| 28882 | IT1 DB04083 |
0 | C14 H22 N3 O7 P | InChI=1S/C14H22N3O7P/c1-9 -13(18)11(10(6-17-9)8-24- 25(21,22)23)7-16-5-3-2-4- 12(15)14(19)20/h6-7,12,18 H,2-5,8,15H2,1H3,(H,19,20 )(H2,21,22,23)/b16-7+/t12 -/m0/s1; YQSOQJORMNSDJL-QFULYMJESA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCC[C@@H] (C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)c(C=NC CCC[CH](N)C(O)=O)c1O; c1(ncc(c(c1O)\C=N\ CCCCC(N)C(O)=O)COP(=O)(O)O)C; Cc1ncc(CO[ P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O )N)O |
(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid |
| 28883 | IT2 CHEMBL2009938 ZINC000001673015 |
1 | C5 H9 N O S2 | InChI=1S/C5H9NOS2/c8-5(9) 6-1-3-7-4-2-6/h1-4H2,(H,8 ,9); NRMQMTQTYONMFY-UHFFFAOYSA-N |
C1COCCN1C(=S)S; SC(=S)N1CCOCC1; S=C(S)N1 CCOCC1 |
morpholine-4-carbodithioic acid |
| 28884 | IT3 | 2 | C21 H37 N3 O8 S | InChI=1S/C21H37N3O8S/c1-4 -5-13-9-15(13)11-32-21(28 )24-16(8-12(2)3)19(26)23- 17(20(27)33(29,30)31)10-1 4-6-7-22-18(14)25/h12-17, 20,27H,4-11H2,1-3H3,(H,22 ,25)(H,23,26)(H,24,28)(H, 29,30,31)/t13-,14+,15+,16 +,17+,20+/m1/s1; ZYXQADHLOGEXOL-VRCAPQLRSA-N |
CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C (=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(= O)(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)N C(CC1CCNC1=O)C(O)S(=O)(=O)O; CCC[C@@H]1C [C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H] (C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC 2=O)C(O)S(=O)(=O)O; CCC[CH]1C[CH]1COC(=O )N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[ CH](O)[S](O)(=O)=O |
(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
| 28885 | IT4 ZINC000001701222 |
15 | C7 H5 Br O3 | InChI=1S/C7H5BrO3/c8-4-1- 2-5(7(10)11)6(9)3-4/h1-3, 9H,(H,10,11); FYAKLZKQJDBBKW-UHFFFAOYSA-N |
c1cc(c(cc1Br)O)C(=O)O; OC(=O)c1ccc(Br)cc 1O |
4-bromanyl-2-oxidanyl-benzoic acid |
| 28886 | IT5 CHEMBL2027833 ZINC000084596169 |
1 | C13 H14 N2 S2 | InChI=1S/C13H14N2S2/c14-1 0-13(11-4-2-1-3-5-11)6-8- 15(9-7-13)12(16)17/h1-5H, 6-9H2,(H,16,17); GPPHSVWKEUXGQQ-UHFFFAOYSA-N |
S=C(S)N2CCC(C#N)(c1ccccc1)CC2; SC(=S)N1C CC(CC1)(C#N)c2ccccc2; c1ccc(cc1)C2(CCN(C C2)C(=S)S)C#N |
4-cyano-4-phenylpiperidine-1-carbodithioic acid |
| 28887 | IT6 CHEMBL5565148 |
2 | C7 H8 Cl N5 | InChI=1S/C7H8ClN5/c1-9-5- 4-6(12-7(8)11-5)13(2)3-10 -4/h3H,1-2H3,(H,9,11,12); QJIKFSSGNBZNAI-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)C; CNc1nc(Cl)nc2n (C)cnc12 |
2-chloranyl-~{N},9-dimethyl-purin-6-amine |
| 28888 | IT8 | 1 | C10 H15 Br N2 O2 | InChI=1S/C10H15BrN2O2/c1- 7(2)9(13-8(3)14)10(15)12- 6-4-5-11/h7,9H,6H2,1-3H3, (H,12,15)(H,13,14)/t9-/m1 /s1; CJJHABIKNVXMKJ-SECBINFHSA-N |
CC(C)C(C(=O)NCC#CBr)NC(=O)C; CC(C)[CH](N C(C)=O)C(=O)NCC#CBr; CC(C)[C@@H](NC(C)=O )C(=O)NCC#CBr; CC(C)[C@H](C(=O)NCC#CBr)N C(=O)C |
(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide |
| 28889 | IT9 ZINC000100065020 |
1 | C10 H14 O | InChI=1S/C10H14O/c1-7(2)9 -5-4-8(3)6-10(9)11/h6,9H, 1,4-5H2,2-3H3/t9-/m1/s1; SEZLYIWMVRUIKT-SECBINFHSA-N |
CC1=CC(=O)[C@H](CC1)C(=C)C; CC(=C)[CH]1C CC(=CC1=O)C; CC1=CC(=O)C(CC1)C(=C)C; CC( =C)[C@H]1CCC(=CC1=O)C |
(-)-Isopiperitenone |
| 28890 | ITA DB07999 ZINC000011536145 |
1 | C16 H11 N O9 S | InChI=1S/C16H11NO9S/c18-1 1(19)6-17-15(22)13-9-4-2- 1-3-8(9)5-10(14(13)27(17, 24)25)16(23)26-7-12(20)21 /h1-5H,6-7H2,(H,18,19)(H, 20,21); IXLBOIRSEDMRPI-UHFFFAOYSA-N |
OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O )[S](=O)(=O)c13; c1ccc2c(c1)cc(c3c2C(=O) N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O; O=C(O) COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC (=O)O |
{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID; 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER |
| 28891 | ITB DB08000 ZINC000011536144 |
3 | C14 H9 N O7 S | InChI=1S/C14H9NO7S/c16-10 (17)6-15-13(18)11-8-4-2-1 -3-7(8)5-9(14(19)20)12(11 )23(15,21)22/h1-5H,6H2,(H ,16,17)(H,19,20); ZTJGXDGAXGWOGR-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O) O)C(=O)O; OC(=O)CN1C(=O)c2c3ccccc3cc(C(O )=O)c2[S]1(=O)=O; O=C(O)c2cc1ccccc1c3c2S (=O)(=O)N(C3=O)CC(=O)O |
2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE; 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID |
| 28892 | ITC ZINC000031391953 |
3 | C22 H23 Cl N2 O8 | InChI=1S/C22H23ClN2O8/c1- 21(15-10(23)4-5-11(26)13( 15)20(31)33-21)8-6-9-16(2 5(2)3)17(28)14(19(24)30)1 8(29)22(9,32)12(27)7-8/h4 -5,8-9,16,26,28,32H,6-7H2 ,1-3H3,(H2,24,30)/t8-,9-, 16-,21-,22-/m0/s1; GFSLIMZISCAANG-AXVXPIMKSA-N |
O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3 (O)C(=O)C(C(=O)N)=C(O)C4N(C)C; CC1(c2c(c cc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C( =O)C3)O)C(=O)N)O)N(C)C; CN(C)[CH]1[CH]2C [CH](CC(=O)[C]2(O)C(=O)C(=C1O)C(N)=O)[C] 3(C)OC(=O)c4c(O)ccc(Cl)c34; CN(C)[C@H]1[ C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O) C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34; C [C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@ H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C(=O )N)O)N(C)C |
ISO-7-CHLORTETRACYCLINE; (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE |
| 28893 | ITD CHEMBL460491 ZINC000049844830 |
8 | C21 H34 N4 S2 | InChI=1S/C21H34N4S2/c1-21 (2)15-25-18(14-27-20(25)2 4-21)13-26-19(22-16-9-5-3 -6-10-16)23-17-11-7-4-8-1 2-17/h14,16-17H,3-13,15H2 ,1-2H3,(H,22,23); OOSUDWRRWZVFEB-UHFFFAOYSA-N |
CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCC C4)C; CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3 )/NC4CCCCC4)C; N2=C1SC=C(N1CC2(C)C)CS\C( =N/C3CCCCC3)NC4CCCCC4; CC1(C)CN2C(=CSC2= N1)CSC(NC3CCCCC3)=NC4CCCCC4 |
(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate |
| 28894 | ITE CHEMBL3298016 ZINC000095921288 |
3 | C10 H9 N5 O | InChI=1S/C10H9N5O/c1-11-1 0-14-7-2-5-6(3-8(7)15-10) 12-4-13-9(5)16/h2-4H,1H3, (H2,11,14,15)(H,12,13,16); DGRUEIDKEKQZFU-UHFFFAOYSA-N |
CNc1[nH]c2cc3c(cc2n1)N=CNC3=O; CNc1[nH]c 2cc3C(=O)NC=Nc3cc2n1; O=C2c3cc1nc(nc1cc3 N=CN2)NC |
2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 28895 | ITF CHEMBL19439 ZINC000005425255 |
3 | C6 H10 N4 S | InChI=1S/C6H10N4S/c7-6(8) 11-2-1-5-3-9-4-10-5/h3-4H ,1-2H2,(H3,7,8)(H,9,10); PEHSVUKQDJULKE-UHFFFAOYSA-N |
[H]/N=C(\N)/SCCc1cnc[nH]1; NC(=N)SCCc1[n H]cnc1; c1c([nH]cn1)CCSC(=N)N |
2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate |
| 28896 | ITG | 2 | C21 H37 N3 O8 S | InChI=1S/C21H37N3O8S/c1-4 -5-13-9-15(13)11-32-21(28 )24-16(8-12(2)3)19(26)23- 17(20(27)33(29,30)31)10-1 4-6-7-22-18(14)25/h12-17, 20,27H,4-11H2,1-3H3,(H,22 ,25)(H,23,26)(H,24,28)(H, 29,30,31)/t13-,14+,15+,16 +,17+,20-/m1/s1; ZYXQADHLOGEXOL-KAPKYQHQSA-N |
CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C (=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O )(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC (CC1CCNC1=O)C(O)S(=O)(=O)O; CCC[C@@H]1C[ C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]( C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC CC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2= O)C(O)S(=O)(=O)O; CCC[CH]1C[CH]1COC(=O)N [CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH ](O)[S](O)(=O)=O |
(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
| 28897 | ITH | 1 | C12 H20 N4 O4 | InChI=1S/C12H18N4O4/c1-7( 15-3-9(17)13-10(18)4-15)8 (2)16-5-11(19)14-12(20)6- 16/h7-8H,3-6H2,1-2H3,(H,1 3,17,18)(H,14,19,20)/p+2/ t7-,8+; OBYGAPWKTPDTAS-OCAPTIKFSA-P |
C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[N H+]2CC(=O)NC(=O)C2; CC(C(C)[NH+]1CC(=O)N C(=O)C1)[NH+]2CC(=O)NC(=O)C2; C[C@H]([C@ H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC (=O)C2; C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C 1)[NH+]2CC(=O)NC(=O)C2 |
4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione |
| 28898 | ITI CHEMBL1090356 ZINC000049780786 |
4 | C33 H29 N7 O2 S | InChI=1S/C33H29N7O2S/c41- 29(21-23-5-2-1-3-6-23)35- 26-8-4-7-24(22-26)30-31(4 0-17-20-43-33(40)38-30)28 -13-14-34-32(37-28)36-25- 9-11-27(12-10-25)39-15-18 -42-19-16-39/h1-14,17,20, 22H,15-16,18-19,21H2,(H,3 5,41)(H,34,36,37); BFTPDUXUTFGDLP-UHFFFAOYSA-N |
O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5c cnc(Nc6ccc(cc6)N7CCOCC7)n5; O=C(Nc6cccc( c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc 4)c6)Cc7ccccc7; c1ccc(cc1)CC(=O)Nc2cccc( c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7 CCOCC7 |
N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide |
| 28899 | ITJ CHEMBL5532185 |
2 | C7 H8 Cl N5 | InChI=1S/C7H8ClN5/c1-3-4- 5(13-12-3)6(9-2)11-7(8)10 -4/h1-2H3,(H,12,13)(H,9,1 0,11); VTSIEWHGNUJVTJ-UHFFFAOYSA-N |
CNc1nc(Cl)nc2c(C)n[nH]c12; Cc1c2c(c(nc(n 2)Cl)NC)[nH]n1 |
5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
| 28900 | ITK CHEMBL5624525 |
8 | C16 H16 N3 O3 P | InChI=1S/C16H16N3O3P/c1-1 2-5-7-14(8-6-12)16-10-19( 18-17-16)15-4-2-3-13(9-15 )11-23(20,21)22/h2-10H,11 H2,1H3,(H2,20,21,22); ANRCQAAGSXXUMA-UHFFFAOYSA-N |
Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O) c3; Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O) (O)O |
[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid |
| 28901 | ITL ZINC000098209028 |
1 | C41 H66 N4 O13 | InChI=1S/C41H66N4O13/c1-2 5(4-11-34(47)48)29-7-8-30 -28-6-5-26-20-27(12-14-40 (26,2)31(28)13-15-41(29,3 0)3)42-33(46)10-9-32(39(5 7)58)45(18-16-43(21-35(49 )50)22-36(51)52)19-17-44( 23-37(53)54)24-38(55)56/h 25-32H,4-24H2,1-3H3,(H,42 ,46)(H,47,48)(H,49,50)(H, 51,52)(H,53,54)(H,55,56)( H,57,58)/t25-,26-,27+,28+ ,29-,30+,31+,32+,40+,41-/ m1/s1; PXQUJGKQZDJTFX-OJQSLKCRSA-N |
O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O )C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1( C)CCC23)C(C)CCC(=O)O)C4)C; CC(CCC(=O)O)C 1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)CCC(C( =O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C C(=O)O)C)C; C[C@H](CCC(=O)O)[C@H]1CC[C@@ H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C C[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(C C(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C; C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[ C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N C(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(C C(O)=O)CC(O)=O)C(O)=O; C[CH](CCC(O)=O)[C H]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH ]3CC[C]12C)NC(=O)CC[CH](N(CCN(CC(O)=O)CC (O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O |
(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid |
| 28902 | ITM | 0 | C6 H7 Mg O7 | InChI=1/C6H7O7.Mg.H/c7-3( 8)1-2(5(10)11)4(9)6(12)13 ;;/h2,4H,1H2,(H,7,8)(H,10 ,11)(H,12,13);;/q-1;+1;/t 2-,4+;;/m0../s1/f/h7,10,1 2H;;/rC6H8MgO7/c7-14-4(6( 12)13)2(5(10)11)1-3(8)9/h 2,4,7H,1H2,(H,8,9)(H,10,1 1)(H,12,13)/t2-,4+/m0/s1/ f/h8,10,12H; ZPKZISNKTMHFGE-CRPIMXSRDP |
C([C@@H]([C@H](C(=O)O)O[Mg])C(=O)O)C(=O) O; OC(=O)C[C@@H]([C@@H](O[Mg])C(O)=O)C(O )=O; C(C(C(C(=O)O)O[Mg])C(=O)O)C(=O)O; O C(=O)C[CH]([CH](O[Mg])C(O)=O)C(O)=O |
ISOCITRIC ACID-MAGNESIUM COMPLEX |
| 28903 | ITN CHEMBL359159 ZINC000000895261 |
17 | C5 H6 O4 | InChI=1S/C5H6O4/c1-3(5(8) 9)2-4(6)7/h1-2H2,(H,6,7)( H,8,9); LVHBHZANLOWSRM-UHFFFAOYSA-N |
OC(=O)CC(=C)C(O)=O; C=C(CC(=O)O)C(=O)O | 2-methylidenebutanedioic acid |
| 28904 | ITO CHEMBL5177477 |
1 | C8 H6 Cl2 N2 O6 P2 | InChI=1S/C8H6Cl2N2O6P2/c9 -3-1-5-6(2-4(3)10)12-8(20 (16,17)18)7(11-5)19(13,14 )15/h1-2H,(H2,13,14,15)(H 2,16,17,18); BHYCREODMJPRFJ-UHFFFAOYSA-N |
O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)( O)=O; c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O )P(=O)(O)O |
[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid |
| 28905 | ITP DB02942 ZINC000100016181 |
5 | C6 H14 O12 P2 | InChI=1S/C6H14O12P2/c7-1- 2(8)5(17-19(11,12)13)4(10 )6(3(1)9)18-20(14,15)16/h 1-10H,(H2,11,12,13)(H2,14 ,15,16)/t1-,2-,3+,4+,5+,6 -; PUVHMWJJTITUGO-FICORBCRSA-N |
C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)( O)O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH]( O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[C H]1O; O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1 O)(O)O; C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(= O)(O)O)O)O; O[C@H]1[C@H](O)[C@@H](O[P](O )(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@ H]1O |
PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER; INOSITOL 1,3-BISPHOSPHATE |
| 28906 | ITQ ZINC000034778313 |
3 | C28 H28 N4 O3 | InChI=1S/C28H28N4O3/c1-28 -26(34-3)17(29-2)12-20(35 -28)31-18-10-6-4-8-14(18) 22-23-16(13-30-27(23)33)2 1-15-9-5-7-11-19(15)32(28 )25(21)24(22)31/h5,7,9,11 ,13,17,20,26,29H,4,6,8,10 ,12H2,1-3H3/t17-,20-,26-, 28+/m1/s1; QHZYTTSLHQFFIQ-FYTWVXJKSA-N |
O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCC C6)C8OC7(C)C(OC)C(NC)C8; CN[C@@H]1C[C@H] 2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC( =O)c6c7c8CCCCc8n2c7c35; CC12C(C(CC(O1)n3 c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC 4)NC)OC; CN[CH]1C[CH]2O[C](C)([CH]1OC)n3 c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35; C[C@@]12[C@@H]([C@@H](CC(O1)n3c4c(c5c3c 6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC |
1,2,3,4-Tetrahydrogen Staurosporine; Staurosporine Analogue - AFN941 |
| 28907 | ITR | 8 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c12-9 (11(14)15)5-7-6-13-10-4-2 -1-3-8(7)10/h1-4,6,12-13H ,5H2,(H,14,15)/b12-9-; LKYWXXAVLLVJAS-XFXZXTDPSA-N |
O=C(O)C(=[N@H])Cc2c1ccccc1nc2; OC(=O)C(= N)Cc1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2 )CC(=N)C(=O)O |
IMINO-TRYPTOPHAN |
| 28908 | ITS | 0 | C6 H16 O18 P4 | InChI=1/C6H16O18P4/c7-1-3 (21-25(9,10)11)2(8)5(23-2 7(15,16)17)6(24-28(18,19) 20)4(1)22-26(12,13)14/h1- 8H,(H2,9,10,11)(H2,12,13, 14)(H2,15,16,17)(H2,18,19 ,20)/t1-,2-,3-,4+,5-,6-/m 0/s1/f/h9-10,12-13,15-16, 18-19H; CIPFCGZLFXVXBG-TYXIIKRODG |
[C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O) O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P] (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)( O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O )OP(=O)(O)O)O)OP(=O)(O)O)O; O[C@H]1[C@@H ](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O) =O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O ; O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C (O)C1OP(=O)(O)O)(O)O |
INOSITOL 1,3,4,5-TETRAKISPHOSPHATE |
| 28909 | ITT CHEMBL1233686 ZINC000008215530 |
15 | C10 H15 N4 O14 P3 | InChI=1S/C10H15N4O14P3/c1 5-6-4(1-25-30(21,22)28-31 (23,24)27-29(18,19)20)26- 10(7(6)16)14-3-13-5-8(14) 11-2-12-9(5)17/h2-4,6-7,1 0,15-16H,1H2,(H,21,22)(H, 23,24)(H,11,12,17)(H2,18, 19,20)/t4-,6-,7-,10-/m1/s 1; HAEJPQIATWHALX-KQYNXXCUSA-N |
c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O )O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(O)nc nc23; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[ P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n2c nc3c(O)ncnc23; O=P(O)(O)OP(=O)(O)OP(=O)( O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O; c1nc2c( c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O)O |
INOSINE 5'-TRIPHOSPHATE; INOSINE TRIPHOSPHATE |
| 28910 | ITU CHEMBL321691 DB02234 ZINC000003806245 |
21 | C3 H8 N2 S | InChI=1S/C3H8N2S/c1-2-6-3 (4)5/h2H2,1H3,(H3,4,5); VFIZBHJTOHUOEK-UHFFFAOYSA-N |
CCSC(=N)N; CCSC(N)=N; [N@H]=C(SCC)N | ETHYLISOTHIOUREA |
| 28911 | ITV CHEMBL5629980 |
3 | C15 H14 N3 O3 P | InChI=1S/C15H14N3O3P/c19- 22(20,21)11-13-8-4-5-9-15 (13)18-10-14(16-17-18)12- 6-2-1-3-7-12/h1-10H,11H2, (H2,19,20,21); XWMIAAPWEKOACK-UHFFFAOYSA-N |
c1ccc(cc1)c2cn(nn2)c3ccccc3CP(=O)(O)O; O [P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3 |
[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid |
| 28912 | ITW ZINC000034180510 |
2 | C12 H11 N O2 | InChI=1S/C12H11NO2/c1-8(1 2(14)15)6-9-7-13-11-5-3-2 -4-10(9)11/h2-5,7,13H,1,6 H2,(H,14,15); IUWCGRQSIYXPMR-UHFFFAOYSA-N |
OC(=O)C(=C)Cc1c[nH]c2ccccc12; C=C(Cc1c[n H]c2c1cccc2)C(=O)O; OC(=O)\C(=C)Cc1c2c(n c1)cccc2 |
2-[(1H-indol-3-yl)methyl]prop-2-enoic acid |
| 28913 | ITX | 2 | C25 H37 N3 O9 S | InChI=1S/C25H37N3O9S/c1-1 4(2)10-20(23(30)27-21(24( 31)38(33,34)35)12-16-8-9- 26-22(16)29)28-25(32)37-1 3-17-11-19(17)15-4-6-18(3 6-3)7-5-15/h4-7,14,16-17, 19-21,24,31H,8-13H2,1-3H3 ,(H,26,29)(H,27,30)(H,28, 32)(H,33,34,35)/t16-,17-, 19-,20-,21-,24+/m0/s1; GJLMLKMKSRQJFM-HDBZVZNMSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CC2c3ccc(cc3)OC; COc1ccc(cc1 )[CH]2C[CH]2COC(=O)N[CH](CC(C)C)C(=O)N[C H](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CO c1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC( CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@@H]( C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(= O)(=O)O)NC(=O)OC[C@@H]2C[C@H]2c3ccc(cc3) OC; COc1ccc(cc1)[C@@H]2C[C@H]2COC(=O)N[C @@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O )[C@H](O)[S](O)(=O)=O |
(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 28914 | ITY CHEMBL458328 ZINC000003871082 |
2 | C20 H24 O2 | InChI=1S/C20H24O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20(21)22 /h2-5,8,11,14,17-19H2,1H3 ,(H,21,22); MGLDCXPLYOWQRP-UHFFFAOYSA-N |
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O; CCCCCC#CC C#CCC#CCC#CCCCC(O)=O |
icosa-5,8,11,14-tetraynoic acid; 5,8,11,14-eicosatetraynoic acid |
| 28915 | ITZ | 0 | C9 H14 N2 O2 S | InChI=1S/C9H14N2O2S/c1-3- 5(2)7(10)8-11-6(4-14-8)9( 12)13/h4-5,7H,3,10H2,1-2H 3,(H,12,13)/t5-,7-/m0/s1; FONDEYGOPBRTIE-FSPLSTOPSA-N |
NC(c1nc(C(=O)O)cs1)C(CC)C; CC[C@H](C)[C@ @H](c1nc(cs1)C(=O)O)N; CC[CH](C)[CH](N)c 1scc(n1)C(O)=O; CC[C@H](C)[C@H](N)c1scc( n1)C(O)=O; CCC(C)C(c1nc(cs1)C(=O)O)N |
2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid |
| 28916 | IU CHEMBL1229560 ZINC000013518175 |
1 | C9 H12 I N2 O9 P | InChI=1S/C9H12IN2O9P/c10- 3-1-12(9(16)11-7(3)15)8-6 (14)5(13)4(21-8)2-20-22(1 7,18)19/h1,4-6,8,13-14H,2 H2,(H,11,15,16)(H2,17,18, 19)/t4-,5-,6-,8-/m1/s1; HXJLWCWPONZYNP-UAKXSSHOSA-N |
IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O )(O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)( O)=O)N2C=C(I)C(=O)NC2=O; O[C@H]1[C@@H](O )[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C( =O)NC2=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C OP(=O)(O)O)O)O)I; C1=C(C(=O)NC(=O)N1[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O )I |
5-IODOURIDINE-5'-MONOPHOSPHATE |
| 28917 | IU0 ZINC000169658531 |
2 | C11 H13 N O2 | InChI=1S/C11H13NO2/c13-10 -6-14-11-5-9(10)12-8-4-2- 1-3-7(8)11/h1-4,9-13H,5-6 H2/t9-,10-,11-/m1/s1; JEDSYLJTJIINOF-GMTAPVOTSA-N |
O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccccc23; c1cc c2c(c1)C3CC(N2)C(CO3)O; c1ccc2c(c1)[C@H] 3C[C@@H](N2)[C@@H](CO3)O; O[CH]1CO[CH]2C [CH]1Nc3ccccc23 |
(1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol |
| 28918 | IU1 CHEMBL1410015 ZINC000000038235 |
2 | C18 H21 F N2 O | InChI=1S/C18H21FN2O/c1-13 -11-17(18(22)12-20-9-3-4- 10-20)14(2)21(13)16-7-5-1 5(19)6-8-16/h5-8,11H,3-4, 9-10,12H2,1-2H3; JUWDSDKJBMFLHE-UHFFFAOYSA-N |
Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3; O =C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3; Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3 |
1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one |
| 28919 | IU2 CHEMBL1869749 ZINC000001562367 |
2 | C12 H10 Cl N5 | InChI=1S/C12H10ClN5/c1-14 -10-9-11(17-12(13)16-10)1 8(7-15-9)8-5-3-2-4-6-8/h2 -7H,1H3,(H,14,16,17); YNMRSDJKIQHBFT-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)c3ccccc3; CNc1nc( Cl)nc2n(cnc12)c3ccccc3 |
2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine |
| 28920 | IU3 CHEMBL5624985 |
8 | C16 H12 N4 O4 | InChI=1S/C16H12N4O4/c17-1 0-4-1-3-9(7-10)12-8-20(19 -18-12)13-6-2-5-11(15(21) 22)14(13)16(23)24/h1-8H,1 7H2,(H,21,22)(H,23,24); DWPDIQGMWFQFRN-UHFFFAOYSA-N |
c1cc(cc(c1)N)c2cn(nn2)c3cccc(c3C(=O)O)C( =O)O; Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O) c3C(O)=O |
3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid |
| 28921 | IU4 ZINC000005481069 |
1 | C15 H17 N3 O2 S | InChI=1S/C15H17N3O2S/c1-1 1(19)16-13-4-2-12(3-5-13) 14-10-21-15(17-14)18-6-8- 20-9-7-18/h2-5,10H,6-9H2, 1H3,(H,16,19); IUDYOCYEYLDKDX-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)c2csc(n2)N3CCOCC3 | N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide |
| 28922 | IU5 CHEMBL1233687 ZINC000002559930 |
5 | 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-DNMBCGTGSA-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@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@ ]4(C)[C@H]3CC[C@]12C; 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 |
ISO-URSODEOXYCHOLIC ACID |
| 28923 | IU6 CHEMBL566315 DB05990 |
0 | C26 H44 O4 | InChI=1/C26H44O4/c1-5-17- 21-14-16(27)10-12-26(21,4 )20-11-13-25(3)18(15(2)6- 9-22(28)29)7-8-19(25)23(2 0)24(17)30/h15-21,23-24,2 7,30H,5-14H2,1-4H3,(H,28, 29)/t15-,16-,17-,18-,19+, 20+,21+,23+,24-,25-,26-/m 1/s1/f/h28H; ZXERDUOLZKYMJM-RBAZIAIUDM |
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C @H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4( C)CC[C@@H](O)C[C@@H]14; CCC1C2CC(CCC2(C3 CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O; CC[ CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O )=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]1 4; O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC (O)CC2)C)CC3)CC4)C)C; CC[C@@H]1[C@@H]2C[ C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H ]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C )O |
6-ETHYL-ISO-URSODEOXYCHOLIC ACID |
| 28924 | IU7 CHEMBL5630785 |
1 | C18 H16 N4 O5 | InChI=1S/C18H16N4O5/c19-8 -9-27-12-6-4-11(5-7-12)14 -10-22(21-20-14)15-3-1-2- 13(17(23)24)16(15)18(25)2 6/h1-7,10H,8-9,19H2,(H,23 ,24)(H,25,26); TYDFCECEJXFCRZ-UHFFFAOYSA-N |
c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O )O)C(=O)O; NCCOc1ccc(cc1)c2cn(nn2)c3cccc (C(O)=O)c3C(O)=O |
3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid |
| 28925 | IU8 | 2 | C18 H15 F3 N2 O | InChI=1S/C18H15F3N2O/c1-2 -17(24)23-10-12-5-3-8-16( 15(12)11-23)22-14-7-4-6-1 3(9-14)18(19,20)21/h3-11, 22H,2H2,1H3; JSSSFVLCUIFJEP-UHFFFAOYSA-N |
FC(F)(F)c1cc(ccc1)Nc1cccc2cn(cc21)C(=O)C C; CCC(=O)n1cc2cccc(c2c1)Nc3cccc(c3)C(F) (F)F; CCC(=O)n1cc2cccc(Nc3cccc(c3)C(F)(F )F)c2c1 |
1-{4-[3-(trifluoromethyl)anilino]-2H-isoindol-2-yl}propan-1-one; 1-{4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form |
| 28926 | IU9 | 1 | C13 H9 Cl F N O Se | InChI=1S/C13H9ClFNOSe/c14 -10-7-8(15)5-6-11(10)16-1 3(17)9-3-1-2-4-12(9)18/h1 -7,18H,(H,16,17); FAXAPSRLOFVXJE-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)Nc2ccc(cc2Cl)F)[SeH]; Fc 1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1 |
N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide |
| 28927 | IUA CHEMBL5518138 |
2 | C13 H12 Cl N5 | InChI=1S/C13H12ClN5/c1-15 -11-10-12(18-13(14)17-11) 19(8-16-10)7-9-5-3-2-4-6- 9/h2-6,8H,7H2,1H3,(H,15,1 7,18); WCRQZXAGWHEAIV-UHFFFAOYSA-N |
CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12; CNc1c2c( nc(n1)Cl)n(cn2)Cc3ccccc3 |
2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine |
| 28928 | IUB | 1 | C21 H37 N3 O8 S | InChI=1S/C21H37N3O8S/c1-4 -5-13-9-15(13)11-32-21(28 )24-16(8-12(2)3)19(26)23- 17(20(27)33(29,30)31)10-1 4-6-7-22-18(14)25/h12-17, 20,27H,4-11H2,1-3H3,(H,22 ,25)(H,23,26)(H,24,28)(H, 29,30,31)/t13-,14-,15-,16 -,17-,20-/m0/s1; ZYXQADHLOGEXOL-QXKNQTRRSA-N |
CCC[C@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C( =O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O )(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC (CC1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CC1COC( =O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O )(=O)O; CCC[CH]1C[CH]1COC(=O)N[CH](CC(C) C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O) (=O)=O; CCC[C@H]1C[C@H]1COC(=O)N[C@@H](C C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H ](O)[S](O)(=O)=O |
(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
| 28929 | IUC | 1 | C17 H15 Br F N3 O3 | InChI=1S/C17H15BrFN3O3/c1 8-13-6-5-12(11-16(13)22(2 4)25)17(23)21-9-7-20(8-10 -21)15-4-2-1-3-14(15)19/h 1-6,11H,7-10H2; FQVUNCPEBISRLX-UHFFFAOYSA-N |
c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+ ](=O)[O-])Br)F; [O-][N+](=O)c1cc(ccc1Br) C(=O)N2CCN(CC2)c3ccccc3F |
(4-bromanyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone |
| 28930 | IUD CHEMBL5267842 DB16277 |
1 | C27 H22 F2 N4 O | InChI=1S/C27H22F2N4O/c28- 19-10-18(11-20(29)13-19)2 4-15-32-25-5-4-16(22-3-1- 2-17(14-30)27(22)34)12-23 (25)26(24)33-8-6-21(31)7- 9-33/h1-5,10-13,15,21,34H ,6-9,31H2; GHILNKWBALQPDP-UHFFFAOYSA-N |
c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c 4)F)F)N5CCC(CC5)N)O)C#N; NC1CCN(CC1)c2c( cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F) c5 |
Paltusotine; 3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile |
| 28931 | IUE CHEMBL3770346 ZINC000043129833 |
1 | C13 H14 Cl N3 O2 S | InChI=1S/C13H14ClN3O2S/c1 -5-7-9(15)10(11(18)16-6-3 -4-6)20-13(7)17-12(19-2)8 (5)14/h6H,3-4,15H2,1-2H3, (H,16,18); CTEGQKDJTBWFHW-UHFFFAOYSA-N |
Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N; CO c1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl; Cc1c (Cl)c(nc2sc(c(N)c12)C(=O)NC1CC1)OC |
3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide |
| 28932 | IUF | 1 | C20 H22 Cl3 N3 O6 | InChI=1S/C20H22Cl3N3O6/c1 -24-7-11(18(27)31-2)5-13- 12-3-4-14(26(29)30)17-16( 12)10(6-15(13)24)8-25(17) 19(28)32-9-20(21,22)23/h3 -4,10-11,13,15H,5-9H2,1-2 H3/t10-,11-,13+,15+/m1/s1; NQHZXZRFBLSAPZ-ZSEWYUTFSA-N |
CN1CC(CC2C1CC3CN(c4c3c2ccc4[N+](=O)[O-]) C(=O)OCC(Cl)(Cl)Cl)C(=O)OC; COC(=O)[C@@H ]1C[C@@H]2[C@H](C[C@@H]3CN(C(=O)OCC(Cl)( Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1; C OC(=O)[CH]1C[CH]2[CH](C[CH]3CN(C(=O)OCC( Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C 1; CN1C[C@@H](C[C@@H]2[C@@H]1C[C@@H]3CN( c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)C l)C(=O)OC |
~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate |
| 28933 | IUG | 2 | C22 H30 N3 O19 P2 | InChI=1S/C22H31N3O19P2/c2 6-14-5-6-24(22(32)23-14)2 0-18(30)16(28)13(41-20)9- 40-45(35,36)44-46(37,38)4 3-21-19(31)17(29)15(27)12 (42-21)8-39-7-10-3-1-2-4- 11(10)25(33)34/h1-6,12-13 ,15-21,25,27-31H,7-9H2,(H ,33,34)(H,35,36)(H,37,38) (H,23,26,32)/t12-,13-,15+ ,16-,17+,18-,19-,20-,21-/ m1/s1; NGBDXGVIYRIOPC-DZEIOYJHSA-N |
c1ccc(c(c1)COC[C@@H]2[C@@H]([C@@H]([C@H] ([C@H](O2)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@ H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O )O)O)[N+](=O)O; c1ccc(c(c1)COCC2C(C(C(C( O2)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC (=O)NC4=O)O)O)O)O)O)[N+](=O)O; O[CH]1[CH ](O)[CH](COCc2ccccc2[N+](O)=O)O[CH](O[P] (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[C H]3O)N4C=CC(=O)NC4=O)[CH]1O; O[C@H]1[C@@ H](O)[C@@H](COCc2ccccc2[N+](O)=O)O[C@H]( O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@ H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP (=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O )O)O |
1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE |
| 28934 | IUH CHEMBL5559146 |
2 | C12 H11 Cl N6 | InChI=1S/C12H11ClN6/c1-14 -10-9-11(18-12(13)17-10)1 9(7-16-9)6-8-2-4-15-5-3-8 /h2-5,7H,6H2,1H3,(H,14,17 ,18); FMTDCAWHWSPRLD-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccncc3; CNc1nc (Cl)nc2n(Cc3ccncc3)cnc12 |
2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine |
| 28935 | IUI CHEMBL3915634 |
1 | C17 H15 F3 N4 O3 S2 | InChI=1S/C17H15F3N4O3S2/c 1-8-9(2)23-24-16-12(8)13( 21)14(28-16)15(25)22-7-10 -3-5-11(6-4-10)29(26,27)1 7(18,19)20/h3-6H,7,21H2,1 -2H3,(H,22,25); UDSFKIFLJPECRN-UHFFFAOYSA-N |
Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O) (=O)C(F)(F)F)N)C; Cc1nnc2sc(c(N)c2c1C)C( =O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F; FC(F )(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C )c(C)c2c1N |
5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide |
| 28936 | IUJ ZINC000010113476 |
1 | C18 H19 F N2 O | InChI=1S/C18H19FN2O/c19-1 6-7-5-15(6-8-16)18(22)20- 13-14-3-9-17(10-4-14)21-1 1-1-2-12-21/h3-10H,1-2,11 -13H2,(H,20,22); UPSQQXZUKXWTKK-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)c2ccc(cc2)F)N3CCCC3; Fc1 ccc(cc1)C(=O)NCc2ccc(cc2)N3CCCC3 |
4-fluoranyl-~{N}-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide |
| 28937 | IUK CHEMBL5190568 |
3 | C22 H23 N3 O3 S | InChI=1S/C22H23N3O3S/c1-1 5-4-10-20(11-5-15)29(27,2 8)25-21-12-19(9-6-16(21)2 )22(26)24-14-18-8-7-17(3) 23-13-18/h4-13,25H,14H2,1 -3H3,(H,24,26); ZKRBQBKMMRYJKN-UHFFFAOYSA-N |
Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)N Cc3ccc(C)nc3; Cc1ccc(cc1)S(=O)(=O)Nc2cc( ccc2C)C(=O)NCc3ccc(nc3)C |
4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide; Y48 |
| 28938 | IUL CHEMBL3642656 ZINC000096176112 |
1 | C21 H16 F3 N5 O2 | InChI=1S/C21H16F3N5O2/c1- 28-11-16-17(19(30)27-28)1 8(13-7-5-12(10-25)6-8-13) 26-20(31)29(16)15-4-2-3-1 4(9-15)21(22,23)24/h2-9,1 8H,11H2,1H3,(H,26,31)(H,2 7,30)/t18-/m1/s1; UPNMBPLODWPJQQ-GOSISDBHSA-N |
CN1CC2=C(C(NC(=O)N2c3cccc(c3)C(F)(F)F)c4 ccc(cc4)C#N)C(=O)N1; CN1CC2=C([CH](NC(=O )N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O )N1; CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C( F)(F)F)c4ccc(cc4)C#N)C(=O)N1 |
4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile |
| 28939 | IUM | 6 | O2 U | InChI=1S/2O.U/q2*-1;; IZLHQJIUOZHTLW-UHFFFAOYSA-N |
[O-][U][O-]; [O-][U+4][O-] | URANYL (VI) ION |
| 28940 | IUN CHEMBL2431768 DB12085 ZINC000095929260 |
1 | C26 H33 F N4 O3 S | InChI=1S/C26H33FN4O3S/c1- 16(28-2)24(33)30-22(17-7- 4-3-5-8-17)26(34)31-14-6- 9-21(31)25-29-20(15-35-25 )23(32)18-10-12-19(27)13- 11-18/h10-13,15-17,21-22, 28H,3-9,14H2,1-2H3,(H,30, 33)/t16-,21-,22-/m0/s1; UFPFGVNKHCLJJO-SSKFGXFMSA-N |
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3 )C(=O)c4ccc(cc4)F)NC; CN[CH](C)C(=O)N[CH ](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O) c4ccc(F)cc4; CN[C@@H](C)C(=O)N[C@@H](C1C CCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4cc c(F)cc4; C[C@@H](C(=O)N[C@@H](C1CCCCC1)C (=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F )NC; CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1 c1nc(cs1)C(=O)c1ccc(F)cc1 |
LCL-161; N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide |
| 28941 | IUO CHEMBL4764984 ZINC000001167681 |
2 | C17 H15 Cl F N3 O3 | InChI=1S/C17H15ClFN3O3/c1 8-13-6-5-12(11-16(13)22(2 4)25)17(23)21-9-7-20(8-10 -21)15-4-2-1-3-14(15)19/h 1-6,11H,7-10H2; LSPJXCGEFJDMHA-UHFFFAOYSA-N |
c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+ ](=O)[O-])Cl)F; [O-][N+](=O)c1cc(ccc1Cl) C(=O)N2CCN(CC2)c3ccccc3F |
(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone |
| 28942 | IUP ZINC000223254697 |
3 | C5 H4 N4 O5 | InChI=1S/C5H4N4O5/c10-2-5 (14-13)1(6-3(11)8-2)7-4(1 2)9-5/h13H,(H3,6,7,8,9,10 ,11,12)/t5-/m0/s1; XHKXPKDICPOLRC-YFKPBYRVSA-N |
C12=NC(=O)NC1(C(=O)NC(=O)N2)OO; OO[C@@]1 2NC(=O)N=C1NC(=O)NC2=O; O=C2N=C1NC(=O)NC (=O)C1(OO)N2; C12=NC(=O)N[C@]1(C(=O)NC(= O)N2)OO; OO[C]12NC(=O)N=C1NC(=O)NC2=O |
5-(HYDRO)PEROXOISOURATE |
| 28943 | IUQ | 2 | C11 H14 Cl N5 O | InChI=1S/C11H14ClN5O/c1-1 3-9-8-10(16-11(12)15-9)17 (6-14-8)7-4-2-3-5-18-7/h6 -7H,2-5H2,1H3,(H,13,15,16 ); CJMFCWBNWSFXRL-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)[C@@H]3CCCCO3; CN c1nc(Cl)nc2n(cnc12)[CH]3CCCCO3; CNc1nc(C l)nc2n(cnc12)[C@@H]3CCCCO3; CNc1c2c(nc(n 1)Cl)n(cn2)C3CCCCO3 |
2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine |
| 28944 | IUR CHEMBL1173 DB03554 ZINC000001092752 |
9 | C4 H3 I N2 O2 | InChI=1S/C4H3IN2O2/c5-2-1 -6-4(9)7-3(2)8/h1H,(H2,6, 7,8,9); KSNXJLQDQOIRIP-UHFFFAOYSA-N |
C1=C(C(=O)NC(=O)N1)I; IC1=CNC(=O)NC1=O | 5-IODOURACIL |
| 28945 | IUS | 2 | C35 H41 F4 N3 O4 | InChI=1S/C35H41F4N3O4/c1- 30(2,36)29-40-28(41-46-29 )33-15-12-32(13-16-33,14- 17-33)21-42(27(43)24-19-3 4(45,20-24)35(37,38)39)26 -7-5-6-23(18-26)22-8-10-2 5(11-9-22)31(3,4)44/h5-11 ,18,24,44-45H,12-17,19-21 H2,1-4H3/t24-,32-,33+,34+; AEMZJBZKICOPPC-OIFGHDHESA-N |
CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC 3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@ @](O)(C6)C(F)(F)F; CC(C)(c1ccc(cc1)c2ccc c(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C) F)C(=O)C6CC(C6)(C(F)(F)F)O)O; CC(C)(O)c1 ccc(cc1)c1cc(ccc1)N(CC12CCC(CC1)(CC2)c1n c(on1)C(C)(C)F)C(=O)C1CC(O)(C1)C(F)(F)F; CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(C C3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[CH]6C[C] (O)(C6)C(F)(F)F |
(1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide |
| 28946 | IUT | 1 | C22 H23 N O2 | InChI=1S/C22H23NO2/c1-23- 19-10-6-5-9-18(19)20(21(2 3)16-7-3-2-4-8-16)15-11-1 3-17(14-12-15)22(24)25/h2 -10,15,17H,11-14H2,1H3,(H ,24,25)/t15-,17+; CNBKUBDEOZPPGJ-WOVMCDHWSA-N |
Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O) c1c4ccccc4; Cn1c2ccccc2c(c1c3ccccc3)C4CC C(CC4)C(=O)O; Cn1c2ccccc2c([CH]3CC[CH](C C3)C(O)=O)c1c4ccccc4; O=C(O)C1CCC(CC1)c1 c2ccccc2n(C)c1c1ccccc1 |
(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid |
| 28947 | IUU CHEMBL584991 ZINC000045319649 |
2 | C9 H7 Cl F N5 O2 | InChI=1S/C9H7ClFN5O2/c10- 5-3-4(1-2-6(5)11)13-9(14- 17)7-8(12)16-18-15-7/h1-3 ,17H,(H2,12,16)(H,13,14); HGXSLPIXNPASGZ-UHFFFAOYSA-N |
c1cc(c(cc1N/C(=N/O)/c2c(non2)N)Cl)F; Nc1 nonc1C(Nc2ccc(F)c(Cl)c2)=NO; c1cc(c(cc1N C(=NO)c2c(non2)N)Cl)F; Nc1nonc1C(/Nc2ccc (F)c(Cl)c2)=N\O |
4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine |
| 28948 | IUV CHEMBL5273557 |
2 | C17 H17 F3 N2 O5 | InChI=1S/C17H17F3N2O5/c18 -17(19,20)9-4-1-8(2-5-9)3 -6-10-7-22-11(16(26)27)12 (23)13(24)14(25)15(22)21- 10/h1-2,4-5,7,11-14,23-25 H,3,6H2,(H,26,27)/t11-,12 +,13-,14+/m0/s1; LZSIPXVQPVTVNE-RFQIPJPRSA-N |
c1cc(ccc1CCc2cn3c(n2)[C@@H]([C@H]([C@@H] ([C@H]3C(=O)O)O)O)O)C(F)(F)F; O[CH]1[CH] (O)[CH](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[CH ]1O)C(O)=O; c1cc(ccc1CCc2cn3c(n2)C(C(C(C 3C(=O)O)O)O)O)C(F)(F)F; O[C@H]1[C@H](O)[ C@H](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[C@@H] 1O)C(O)=O |
(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid |
| 28949 | IUW | 3 | C32 H42 N2 O4 S | InChI=1S/C32H42N2O4S/c1-2 4(25-15-10-7-11-16-25)32- 22-21-29(34-39(33,37)38)2 8(32)23-27(31(32)26-17-12 -8-13-18-26)19-9-5-3-2-4- 6-14-20-30(35)36/h7-8,10- 13,15-18,28-29,34H,1-6,9, 14,19-23H2,(H,35,36)(H2,3 3,37,38)/t28-,29-,32-/m0/ s1; SLIDCWKPFMEUQP-OLWNVYNHSA-N |
C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCC CCCCCCC(=O)O)NS(=O)(=O)N; N[S](=O)(=O)N[ C@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCC CCCCC(O)=O)C(=C)c4ccccc4; O=C(O)CCCCCCCC CC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C( =C)c1ccccc1; C=C(c1ccccc1)[C@@]23CC[C@@H ]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O) NS(=O)(=O)N; N[S](=O)(=O)N[CH]1CC[C]2([C H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c 4ccccc4 |
10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name) |
| 28950 | IUX | 3 | C14 H17 N3 O | InChI=1S/C14H17N3O/c1-13( 2)8-14(13,3)16-12(18)11-7 -10-5-4-6-17(10)9-15-11/h 4-7,9H,8H2,1-3H3,(H,16,18 )/t14-/m0/s1; AMNHFJHFCQKFMV-AWEZNQCLSA-N |
CC1(CC1(C)NC(=O)c2cc3cccn3cn2)C; C[C@@]1 (CC1(C)C)NC(=O)c2cc3cccn3cn2; CC1(C)C[C@ ]1(C)NC(=O)c2cc3cccn3cn2; CC1(C)C[C]1(C) NC(=O)c2cc3cccn3cn2 |
~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide |
| 28951 | IUY | 1 | C24 H20 F3 N4 O2 | InChI=1S/C24H19F3N4O2/c1- 3-33-22(32)20-15(2)31(19- 6-4-5-18(13-19)24(25,26)2 7)23-29-11-12-30(23)21(20 )17-9-7-16(14-28)8-10-17/ h4-13,21H,3H2,1-2H3/p+1/t 21-/m1/s1; JHIVXCHUXFMPOR-OAQYLSRUSA-O |
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[n H]cc[n+]3[C@@H]1c4ccc(cc4)C#N; CCOC(=O)C 1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3 [CH]1c4ccc(cc4)C#N; CCOC(=O)C1=C(N(c2[nH ]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F )F)C; CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H] 1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C |
ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate |
| 28952 | IUZ CHEMBL5558242 |
2 | C13 H18 Cl N5 | InChI=1S/C13H18ClN5/c1-15 -11-10-12(18-13(14)17-11) 19(8-16-10)7-9-5-3-2-4-6- 9/h8-9H,2-7H2,1H3,(H,15,1 7,18); FNGVCCDFSOXCFD-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)CC3CCCCC3; CNc1nc (Cl)nc2n(CC3CCCCC3)cnc12 |
2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine |
| 28953 | IV0 | 4 | C22 H21 N5 O2 | InChI=1S/C22H21N5O2/c1-16 -19(25-21(29-16)17-8-4-2- 5-9-17)12-14-23-22(28)26- 20-13-15-24-27(20)18-10-6 -3-7-11-18/h2-11,13,15H,1 2,14H2,1H3,(H2,23,26,28); AMILEAAZPFQVCZ-UHFFFAOYSA-N |
Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4cc ccc4; Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3) c4ccccc4; Cc1oc(nc1CCNC(=O)Nc1ccnn1c1ccc cc1)c1ccccc1 |
N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea |
| 28954 | IV1 CHEMBL5182683 |
1 | C32 H50 O4 | InChI=1S/C32H50O4/c1-24-2 8(22-29(33)23-30(24)34)16 -12-15-27-20-25(13-8-6-10 -17-31(2,3)35)19-26(21-27 )14-9-7-11-18-32(4,5)36/h 12,15-16,19-21,29-30,33-3 6H,1,6-11,13-14,17-18,22- 23H2,2-5H3/b15-12+,28-16- /t29-,30+/m1/s1; KAXCFKOQLQAHBM-UHLYCMHWSA-N |
CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC= C2C[CH](O)C[CH](O)C2=C)c1; CC(C)(CCCCCc1 cc(cc(c1)C=CC=C2CC(CC(C2=C)O)O)CCCCCC(C) (C)O)O; CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O) cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1; CC(C)(CCCCCc1cc(cc(c1)/C=C/C=C\2/C[C@H] (C[C@@H](C2=C)O)O)CCCCCC(C)(C)O)O |
(1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol |
| 28955 | IV2 ZINC000000938940 |
4 | C8 H7 Cl N2 S | InChI=1S/C8H7ClN2S/c1-4-5 (9)2-3-6-7(4)11-8(10)12-6 /h2-3H,1H3,(H2,10,11); ORCGZHQFPODCCH-UHFFFAOYSA-N |
Clc1c(c2nc(sc2cc1)N)C; Cc1c(ccc2c1nc(s2) N)Cl; Cc1c(Cl)ccc2sc(N)nc12 |
5-chloranyl-4-methyl-1,3-benzothiazol-2-amine |
| 28956 | IV3 CHEMBL3989958 DB14568 ZINC000205136523 |
2 | C28 H22 Cl F3 N6 O3 | InChI=1S/C28H22ClF3N6O3/c 29-21-4-2-1-3-20(21)25(26 (40)36-18-11-28(31,32)12- 18)37(19-10-17(30)14-34-1 5-19)27(41)22-5-6-24(39)3 8(22)23-9-16(13-33)7-8-35 -23/h1-4,7-10,14-15,18,22 ,25H,5-6,11-12H2,(H,36,40 )/t22-,25-/m0/s1; WIJZXSAJMHAVGX-DHLKQENFSA-N |
Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3 ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5) C#N; c1ccc(c(c1)[C@@H](C(=O)NC2CC(C2)(F) F)N(c3cc(cnc3)F)C(=O)[C@@H]4CCC(=O)N4c5c c(ccn5)C#N)Cl; Fc1cncc(c1)N([CH](C(=O)NC 2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O) N4c5cc(ccn5)C#N; c1ccc(c(c1)C(C(=O)NC2CC (C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c 5cc(ccn5)C#N)Cl; FC1(F)CC(C1)NC(=O)C(c1c cccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1 nccc(C#N)c1 |
ivosidenib; N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide |
| 28957 | IV4 | 4 | C24 H21 N5 O2 | InChI=1S/C24H21N5O2/c1-18 -21(26-23(31-18)19-8-4-2- 5-9-19)13-15-27-16-17-28( 24(27)30)22-12-14-25-29(2 2)20-10-6-3-7-11-20/h2-12 ,14,16-17H,13,15H2,1H3; NFOFESUVPDPSTC-UHFFFAOYSA-N |
O=C1N(C=CN1CCc1nc(oc1C)c1ccccc1)c1ccnn1c 1ccccc1; Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c 4ccccc4)c5ccccc5; Cc1c(nc(o1)c2ccccc2)CC N3C=CN(C3=O)c4ccnn4c5ccccc5 |
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one |
| 28958 | IV5 CHEMBL5175578 |
1 | C32 H50 O4 | InChI=1S/C32H50O4/c1-24-2 7(22-29(33)23-30(24)34)18 -17-26(15-9-7-11-20-32(4, 5)36)28-16-12-14-25(21-28 )13-8-6-10-19-31(2,3)35/h 12,14,16-18,21,29-30,33-3 6H,1,6-11,13,15,19-20,22- 23H2,2-5H3/b26-17+,27-18- /t29-,30+/m1/s1; SQUUCPJJDWEFCT-WWCFBHCMSA-N |
CC(C)(O)CCCCCc1cccc(c1)C(/CCCCCC(C)(C)O) =C/C=C2/C[C@@H](O)C[C@H](O)C2=C; CC(C)(C CCCCc1cccc(c1)C(=CC=C2CC(CC(C2=C)O)O)CCC CCC(C)(C)O)O; CC(C)(O)CCCCCc1cccc(c1)C(C CCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C; CC(C)(CCCCCc1cccc(c1)/C(=C/C=C\2/C[C@H] (C[C@@H](C2=C)O)O)/CCCCCC(C)(C)O)O |
(1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol |
| 28959 | IV6 CHEMBL5561091 |
2 | C13 H10 Cl N5 O2 | InChI=1S/C13H10ClN5O2/c1- 15-10-9-11(18-13(14)17-10 )19(6-16-9)8-4-2-3-7(5-8) 12(20)21/h2-6H,1H3,(H,20, 21)(H,15,17,18); WLQURJOXOHISNV-UHFFFAOYSA-N |
CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O; C Nc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O |
3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid |
| 28960 | IV7 CHEMBL3286820 ZINC000098209030 |
1 | C21 H22 F N5 O2 | InChI=1S/C21H22FN5O2/c1-1 1-19-13-7-18(20(23)24-9-1 3)29-12(2)16-8-14(22)5-6- 15(16)21(28)26(3)10-17(19 )27(4)25-11/h5-9,12H,10H2 ,1-4H3,(H2,23,24)/t12-/m1 /s1; ASQDMAQHZGURLM-GFCCVEGCSA-N |
Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc 4cc2cnc4N)C)F)C; C[CH]1Oc2cc(cnc2N)c3c(C )nn(C)c3CN(C)C(=O)c4ccc(F)cc14; C[C@H]1O c2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc( F)cc14; Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC( c2c3)C)c(nc4)N)C)C)C; Cc1c-2c(n(n1)C)CN( C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C |
(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one |
| 28961 | IV8 CHEMBL3955474 |
4 | C19 H21 N7 | InChI=1S/C19H21N7/c1-24-1 7(21-19(23-24)25-12-4-5-1 3-25)11-9-16-20-18-10-8-1 4-6-2-3-7-15(14)26(18)22- 16/h2-3,6-8,10H,4-5,9,11- 13H2,1H3; LFJNLJMXVAODRF-UHFFFAOYSA-N |
Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1; Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3 ; Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCC C5 |
(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline |
| 28962 | IV9 | 12 | O26 W8 | InChI=1S/11H2O.15O.8W/h11 *1H2;;;;;;;;;;;;;;;;;;;;; ;;/q;;;;;;;;;;;;;;;;;;;;; ;;;;;;3*+1;4*+2/p-11; NWIRRVJZFFMRNI-UHFFFAOYSA-C |
[O][W]123(O[W]45(O16[W]7(O2)(O[W]891(O7[ W]626(O3)O4[W]34(O282[W](O3)(O9)(O[W]2(O 4)(O1)(O6)[O])([O])[O])(O5)[O])[O])([O]) [O])([O])[O])[O]; O.O.O.O.O.O.O.O.O.O.O. O1[W]23O[W]45O[W]16O[W]78O[W]9%10O[W]%11 %12O[W](O2)(O4)(O%11)[O]56[W](O3)(O7)(O9 )[O]8%10%12 |
1,1,3,3,5,7,7,9,11,15,15-undecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6$l^{5},8,10,12,14,16,17,18,19$l^{3},20,21,22,23-pentadecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octatungstapentadecacyclo[7.7.1.1^{1,13}.1^{3,5}.1^{3,15}.1^{5,7}.1^{5,11}.1^{7,11}.0^{2,13}.0^{2,15}.0^{4,13}.0^{6,9}.0^{6,11}.0^{6,13}.0^{9,19}]tricosane |
| 28963 | IVA CHEMBL568737 DB03750 ZINC000000388188 |
5 | C5 H10 O2 | InChI=1S/C5H10O2/c1-4(2)3 -5(6)7/h4H,3H2,1-2H3,(H,6 ,7); GWYFCOCPABKNJV-UHFFFAOYSA-N |
CC(C)CC(=O)O; CC(C)CC(O)=O; O=C(O)CC(C)C | ISOVALERIC ACID |
| 28964 | IVB CHEMBL267495 DB13471 ZINC000004393014 |
2 | C28 H32 N2 O5 | InChI=1S/C28H32N2O5/c1-29 (23(32)7-4-18-9-13-34-16- 18)20-8-10-28(33)22-14-19 -5-6-21(31)25-24(19)27(28 ,26(20)35-25)11-12-30(22) 15-17-2-3-17/h4-7,9,13,16 -17,20,22,26,31,33H,2-3,8 ,10-12,14-15H2,1H3/b7-4+/ t20-,22-,26+,27+,28-/m1/s 1; XGZZHZMWIXFATA-UEZBDDGYSA-N |
CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[ C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7; CN([ C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@ H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7; CN(C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC 6)O)O)C(=O)C=Cc7ccoc7; CN([C@@H]1CC[C@@] 2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C C6CC6)c45)C(=O)/C=C/c7cocc7 |
nalfurafine; ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide |
| 28965 | IVC ZINC000008551494 |
18 | C26 H44 N7 O17 P3 S | InChI=1S/C26H44N7O17P3S/c 1-14(2)9-17(35)54-8-7-28- 16(34)5-6-29-24(38)21(37) 26(3,4)11-47-53(44,45)50- 52(42,43)46-10-15-20(49-5 1(39,40)41)19(36)25(48-15 )33-13-32-18-22(27)30-12- 31-23(18)33/h12-15,19-21, 25,36-37H,5-11H2,1-4H3,(H ,28,34)(H,29,38)(H,42,43) (H,44,45)(H2,27,30,31)(H2 ,39,40,41)/t15-,19-,20-,2 1+,25-/m1/s1; UYVZIWWBJMYRCD-ZMHDXICWSA-N |
OP(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O) (O)OCC(C)(C(O)C(=O)NCCC(NCCSC(CC(C)C)=O) =O)C)(O)=O)(O)=O; CC(C)CC(=O)SCCNC(=O)CC NC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)O C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc nc3N)O)OP(=O)(O)O)O; CC(C)CC(=O)SCCNC(=O )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P] (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P ](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)CC(=O)S CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O) (O)O)O; CC(C)CC(=O)SCCNC(=O)CCNC(=O)[CH] (O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1 O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N )ncnc23 |
Isovaleryl-coenzyme A; S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate |
| 28966 | IVE | 4 | C23 H30 Br N3 O5 | InChI=1S/C23H30BrN3O5/c1- 4-32-22(17-5-7-18(8-6-17) 27-9-11-31-12-10-27)23(28 )26-25-15-16-13-19(29-2)2 1(24)20(14-16)30-3/h5-8,1 3-14,22,25H,4,9-12,15H2,1 -3H3,(H,26,28)/t22-/m0/s1; JSEXKAZDFLBFCG-QFIPXVFZSA-N |
COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc 1)N1CCOCC1; CCO[C@@H](c1ccc(cc1)N2CCOCC2 )C(=O)NNCc3cc(c(c(c3)OC)Br)OC; CCO[C@H]( C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N 3CCOCC3; CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NN Cc3cc(c(c(c3)OC)Br)OC; CCO[CH](C(=O)NNCc 1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3 |
(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide |
| 28967 | IVF ZINC000098209031 |
4 | C16 H22 I N3 O3 | InChI=1S/C16H22IN3O3/c1-1 0(2)14(20-13(21)9-17)16(2 3)19-12(15(18)22)8-11-6-4 -3-5-7-11/h3-7,10,12,14H, 8-9H2,1-2H3,(H2,18,22)(H, 19,23)(H,20,21)/t12-,14-/ m0/s1; IBXSBHDYMGMZJA-JSGCOSHPSA-N |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O) N)NC(=O)CI; ICC(=O)NC(C(=O)NC(C(=O)N)Cc1 ccccc1)C(C)C; CC(C)[C@H](NC(=O)CI)C(=O)N [C@@H](Cc1ccccc1)C(N)=O; CC(C)C(C(=O)NC( Cc1ccccc1)C(=O)N)NC(=O)CI; CC(C)[CH](NC( =O)CI)C(=O)N[CH](Cc1ccccc1)C(N)=O |
N-(iodoacetyl)-L-valyl-L-phenylalaninamide; iodoacetyl-valyl-phenylalanyl-amide |
| 28968 | IVG | 2 | C10 H18 O9 | InChI=1S/C10H18O9/c11-1-4 (13)7(15)6(2-12)19-10-9(1 7)8(16)5(14)3-18-10/h1,4- 10,12-17H,2-3H2/t4-,5+,6+ ,7+,8-,9+,10-/m0/s1; SQNRKWHRVIAKLP-RSZZQXBVSA-N |
C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O; OC [C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1 O)[C@H](O)[C@@H](O)C=O; C1[C@H]([C@@H]([ C@H]([C@@H](O1)O[C@H](CO)[C@@H]([C@H](C= O)O)O)O)O)O; OC[CH](O[CH]1OC[CH](O)[CH]( O)[CH]1O)[CH](O)[CH](O)C=O |
D-Xylose, 4-O-beta-D-xylopyranosyl-; Xylobiose |
| 28969 | IVH CHEMBL1233689 ZINC000039178283 |
1 | C14 H21 N5 O4 S | InChI=1S/C14H21N5O4S/c1-2 -3-4-24-14-17-11(15)8-12( 18-14)19(6-16-8)13-10(22) 9(21)7(5-20)23-13/h6-7,9- 10,13,20-22H,2-5H2,1H3,(H 2,15,17,18)/t7-,9-,10-,13 -/m1/s1; JUZWTKSKLZRPBL-QYVSTXNMSA-N |
CCCCSc1nc(N)c2ncn([CH]3O[CH](CO)[CH](O)[ CH]3O)c2n1; CCCCSc1nc(c2c(n1)n(cn2)[C@H] 3[C@@H]([C@@H]([C@H](O3)CO)O)O)N; n2c1c( nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N; CCCC Sc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N; CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H ](O)[C@H]3O)c2n1 |
2-(butylsulfanyl)adenosine |
| 28970 | IVI CHEMBL5558909 |
2 | C14 H13 Cl N6 O | InChI=1S/C14H13ClN6O/c1-1 6-12-11-13(20-14(15)19-12 )21(8-17-11)7-10(22)18-9- 5-3-2-4-6-9/h2-6,8H,7H2,1 H3,(H,18,22)(H,16,19,20); GCGVASUGIMXBIJ-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)CC(=O)Nc3ccccc3; CNc1nc(Cl)nc2n(CC(=O)Nc3ccccc3)cnc12 |
2-[2-chloranyl-6-(methylamino)purin-9-yl]-~{N}-phenyl-ethanamide |
| 28971 | IVJ | 1 | C19 H15 Cl N6 O2 | InChI=1S/C19H15ClN6O2/c1- 26-16(13(9-22-26)17(21)27 )19(28)23-12-5-6-14-15(8- 12)25-18(24-14)10-3-2-4-1 1(20)7-10/h2-9H,1H3,(H2,2 1,27)(H,23,28)(H,24,25); KJAPBOGTURWSJN-UHFFFAOYSA-N |
Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2) c4cccc(Cl)c4; Cn1c(c(cn1)C(=O)N)C(=O)Nc2 ccc3c(c2)nc([nH]3)c4cccc(c4)Cl; O=C(N)c1 cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1cccc(C l)c1 |
N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide |
| 28972 | IVK CHEMBL1221628 ZINC000058660685 |
1 | C25 H21 Cl F4 N4 O3 | InChI=1S/C25H21ClF4N4O3/c 26-15-4-6-16(7-5-15)31-23 (36)18-12-33(14-25(28,29) 30)13-19(18)24(37)32-21-9 -8-17(11-20(21)27)34-10-2 -1-3-22(34)35/h1-11,18-19 H,12-14H2,(H,31,36)(H,32, 37)/t18-,19-/m0/s1; TYMJFUUUNPEDQB-OALUTQOASA-N |
c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F) N4C=CC=CC4=O)CC(F)(F)F)Cl; Fc1cc(ccc1NC( =O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(Cl)cc3)C C(F)(F)F)N4C=CC=CC4=O; Fc1cc(ccc1NC(=O)[ CH]2CN(C[CH]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F) F)N4C=CC=CC4=O; FC(F)(F)CN4CC(C(=O)Nc1cc c(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F )C4; c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H] 2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F )Cl |
(3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE |
| 28973 | IVL CHEMBL3306340 ZINC000098209032 |
1 | C9 H18 N O2 | InChI=1S/C9H17NO2/c1-10(6 -2-3-7-10)8-4-5-9(11)12/h 2-8H2,1H3/p+1; MXRVDXQFAGJLAO-UHFFFAOYSA-O |
C[N+]1(CCCC1)CCCC(=O)O; O=C(O)CCC[N+]1(C CCC1)C; C[N+]1(CCCC1)CCCC(O)=O |
1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium |
| 28974 | IVM ZINC000252286706 |
168 | C48 H74 O14 | InChI=1S/C48H74O14/c1-11- 25(2)43-28(5)17-18-47(62- 43)23-34-20-33(61-47)16-1 5-27(4)42(26(3)13-12-14-3 2-24-55-45-40(49)29(6)19- 35(46(51)58-34)48(32,45)5 2)59-39-22-37(54-10)44(31 (8)57-39)60-38-21-36(53-9 )41(50)30(7)56-38/h12-15, 19,25-26,28,30-31,33-45,4 9-50,52H,11,16-18,20-24H2 ,1-10H3/b13-12+,27-15+,32 -14+/t25-,26-,28-,30-,31- ,33+,34-,35-,36-,37-,38-, 39-,40+,41-,42-,43+,44-,4 5+,47+,48+/m0/s1; AZSNMRSAGSSBNP-XPNPUAGNSA-N |
CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@ H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C /4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C (=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O 6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)O C)OC)\C)C; CC[C@H](C)[C@H]1O[C@]2(CC[C@@ H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C @H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C @@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C =C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O )O3)[C@]67O)C)O2; CCC(C)C1C(CCC2(O1)CC3C C(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C) C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7) C)O)OC)OC)C)C; CC[CH](C)[CH]1O[C]2(CC[CH ]1C)C[CH]3C[CH](CC=C(C)[CH](O[CH]4C[CH]( OC)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5) [CH](C)O4)[CH](C)C=CC=C6CO[CH]7[CH](O)C( =C[CH](C(=O)O3)[C]67O)C)O2; O=C5OC2CC(OC 1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C) C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6C OC7C(O)C(=CC5C67O)C)C |
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside; 22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN |
| 28975 | IVN ZINC000114216631 |
2 | C25 H22 Cl F3 N6 O3 | InChI=1S/C25H22ClF3N6O3/c 1-13-8-9-35(34-13)20-11-1 6(26)6-7-17(20)22(25(27,2 8)29)38-21-12-19(32-24(31 )33-21)15-4-2-14(3-5-15)1 0-18(30)23(36)37/h2-9,11- 12,18,22H,10,30H2,1H3,(H, 36,37)(H2,31,32,33)/t18-, 22-/m1/s1; NCLGDOBQAWBXRA-XMSQKQJNSA-N |
Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3 )c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F; Cc1c cn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n 3)N)c4ccc(cc4)C[C@H](C(=O)O)N)Cl; Cc1ccn (n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4 ccc(cc4)CC(C(=O)O)N)Cl; Cc1ccn(n1)c2cc(C l)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H] (N)C(O)=O)cc4)C(F)(F)F |
(2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid |
| 28976 | IVO CHEMBL4650593 |
2 | C8 H10 N2 O5 | InChI=1S/C8H10N2O5/c11-4- 3(8(14)15)10-2-1-9-7(10)6 (13)5(4)12/h1-6,11-13H,(H ,14,15)/t3-,4+,5-,6+/m0/s 1; YLDYISMFCJKSRS-BGPJRJDNSA-N |
O[CH]1[CH](O)[CH](n2ccnc2[CH]1O)C(O)=O; c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2C(=O )O)O)O)O; O[C@H]1[C@H](O)[C@H](n2ccnc2[C @@H]1O)C(O)=O; c1cn2c(n1)C(C(C(C2C(=O)O) O)O)O |
(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid |
| 28977 | IVP ZINC000001359971 |
4 | C25 H24 N4 O3 | InChI=1S/C25H24N4O3/c1-17 -7-11-19(12-8-17)26-25(31 )29(15-18-9-13-20(32-2)14 -10-18)16-23-27-22-6-4-3- 5-21(22)24(30)28-23/h3-14 H,15-16H2,1-2H3,(H,26,31) (H,27,28,30); BNCCSHGSAZQLAQ-UHFFFAOYSA-N |
COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4 ccc(C)cc4)cc1; Cc1ccc(cc1)NC(=O)N(Cc1ccc (OC)cc1)CC1=Nc2ccccc2C(=O)N1; Cc1ccc(cc1 )NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O )N3 |
N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea |
| 28978 | IVQ CHEMBL5173430 |
1 | C24 H22 N6 O4 | InChI=1S/C24H22N6O4/c1-2- 8-29-22-21(23(31)28-24(29 )32)30(12-14-6-4-3-5-7-14 )20(27-22)11-19-25-15-9-1 7-18(34-13-33-17)10-16(15 )26-19/h3-7,9-10H,2,8,11- 13H2,1H3,(H,25,26)(H,28,3 1,32); DXPLGNDECHMRIY-UHFFFAOYSA-N |
CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c 5cc6OCOc6cc5n4)nc12; CCCN1c2c(n(c(n2)Cc3 [nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1 =O |
8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione |
| 28979 | IVR CHEMBL5558762 |
2 | C13 H13 Cl N6 | InChI=1S/C13H13ClN6/c1-16 -11-10-12(19-13(14)18-11) 20(7-17-10)6-8-4-2-3-5-9( 8)15/h2-5,7H,6,15H2,1H3,( H,16,18,19); DWZUDMXEFPVERH-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3N; CNc1n c(Cl)nc2n(Cc3ccccc3N)cnc12 |
9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine |
| 28980 | IVS CHEMBL433050 ZINC000013536503 |
2 | C25 H47 N3 O6 | InChI=1S/C25H47N3O6/c1-10 -34-21(31)13-19(29)18(11- 14(2)3)26-24(32)23(17(8)9 )28-25(33)22(16(6)7)27-20 (30)12-15(4)5/h14-19,22-2 3,29H,10-13H2,1-9H3,(H,26 ,32)(H,27,30)(H,28,33)/t1 8-,19-,22-,23-/m0/s1; SMVMSLPPAGGLDL-ZZTDLJEGSA-N |
CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H] (C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O; CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O )C(C(C)C)NC(=O)CC(C)C)O; CCOC(=O)C[C@H]( O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H] (NC(=O)CC(C)C)C(C)C)C(C)C; O=C(OCC)CC(O) C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C )C)CC(C)C; CCOC(=O)C[CH](O)[CH](CC(C)C)N C(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C) C(C)C |
3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER |
| 28981 | IVT CHEMBL3981364 |
4 | C16 H22 N8 | InChI=1S/C16H22N8/c1-11-1 0-17-12(2)15-18-13(20-24( 11)15)6-7-14-19-16(21-22( 14)3)23-8-4-5-9-23/h10H,4 -9H2,1-3H3; WZNPGGLMZXCEJN-UHFFFAOYSA-N |
Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1 |
(4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine |
| 28982 | IVU CHEMBL3394386 ZINC000222071288 |
1 | C24 H27 N5 | InChI=1S/C24H27N5/c1-16-8 -21(28-23(26)10-16)6-4-18 -12-19(14-20(13-18)15-25) 5-7-22-9-17(2)11-24(27-3) 29-22/h8-14H,4-7H2,1-3H3, (H2,26,28)(H,27,29); BRINXWNTHLFLSM-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc (n3)NC)C; N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C )CCc3nc(NC)cc(c3)C; CNc1cc(C)cc(CCc2cc(C Cc3cc(C)cc(N)n3)cc(c2)C#N)n1 |
3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE |
| 28983 | IVV ZINC000031976923 |
1 | C24 H46 N3 O7 P | InChI=1S/C24H46N3O7P/c1-1 0-34-20(29)13-35(32,33)19 (12-15(4)5)26-23(30)22(17 (8)9)27-24(31)21(16(6)7)2 5-18(28)11-14(2)3/h14-17, 19,21-22H,10-13H2,1-9H3,( H,25,28)(H,26,30)(H,27,31 )(H,32,33)/t19-,21+,22+/m 1/s1; GSDBAIBPJKAZKN-HJNYFJLDSA-N |
CCOC(=O)C[P@](=O)([C@H](CC(C)C)NC(=O)[C@ H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C) O; CCOC(=O)CP(=O)(C(CC(C)C)NC(=O)C(C(C)C )NC(=O)C(C(C)C)NC(=O)CC(C)C)O; O=P(O)(C( NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C )CC(C)C)CC(=O)OCC; CCOC(=O)C[P](O)(=O)[C H](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC (C)C)C(C)C)C(C)C; CCOC(=O)C[P](O)(=O)[C@ H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(= O)CC(C)C)C(C)C)C(C)C |
N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide; PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET |
| 28984 | IVW CHEMBL5173528 |
1 | C23 H20 N6 O2 | InChI=1S/C23H20N6O2/c30-2 2-20-21(29(15-10-11-15)23 (31)27-22)26-19(28(20)13- 14-6-2-1-3-7-14)12-18-24- 16-8-4-5-9-17(16)25-18/h1 -9,15H,10-13H2,(H,24,25)( H,27,30,31); GLUWCNQLKSIYKQ-UHFFFAOYSA-N |
c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)C c5[nH]c6ccccc6n5; O=C1NC(=O)c2n(Cc3ccccc 3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6 |
8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione |
| 28985 | IVY | 4 | C20 H12 F4 N4 O | InChI=1S/C20H12F4N4O/c21- 15-6-1-2-7-16(15)28-17(8- 10-25-28)19-18(29)9-11-27 (26-19)14-5-3-4-13(12-14) 20(22,23)24/h1-12H; SABOFQQPIQQDHH-UHFFFAOYSA-N |
FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn 1c1ccccc1F; Fc1ccccc1n2nccc2C3=NN(C=CC3= O)c4cccc(c4)C(F)(F)F; c1ccc(c(c1)n2c(ccn 2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F |
3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one |
| 28986 | IVZ | 1 | C26 H26 N8 O5 | InChI=1S/C26H26N8O5/c1-33 -23-22(24(36)32-26(33)39) 34(13-14-5-3-2-4-6-14)20( 31-23)12-19-29-17-9-7-15( 11-18(17)30-19)28-21(35)1 0-8-16(27)25(37)38/h2-7,9 ,11,16H,8,10,12-13,27H2,1 H3,(H,28,35)(H,29,30)(H,3 7,38)(H,32,36,39)/t16-/m1 /s1; YQQGCBNTUKQEBJ-MRXNPFEDSA-N |
CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)C CC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1c2c (n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)CC[C@H] (C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1C(=O) NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O )CC[CH](N)C(O)=O)cc5n4)nc12; CN1C(=O)NC( =O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O)CC [C@@H](N)C(O)=O)cc5n4)nc12 |
(2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
| 28987 | IW0 CHEMBL5560295 |
2 | C14 H15 Cl N6 O2 S | InChI=1S/C14H15ClN6O2S/c1 -16-12-11-13(19-14(15)18- 12)21(8-17-11)7-9-5-3-4-6 -10(9)20-24(2,22)23/h3-6, 8,20H,7H2,1-2H3,(H,16,18, 19); OHTLTHBFWIOGEU-UHFFFAOYSA-N |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NS(=O)(= O)C; CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O) =O)cnc12 |
~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
| 28988 | IW1 CHEMBL1233690 ZINC000058649597 |
2 | C14 H8 Br2 Cl2 O | InChI=1S/C14H8Br2Cl2O/c15 -10-6-8(7-11(16)14(10)19) 4-5-9-12(17)2-1-3-13(9)18 /h1-7,19H/b5-4+; RLPYELPZSFVXBH-SNAWJCMRSA-N |
c1cc(c(c(c1)Cl)C=Cc2cc(c(c(c2)Br)O)Br)Cl ; Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br; Brc1cc(cc(Br)c1O)\C=C\c2c(Cl)cccc2Cl; c1 cc(c(c(c1)Cl)/C=C/c2cc(c(c(c2)Br)O)Br)Cl ; Oc1c(Br)cc(C=Cc2c(Cl)cccc2Cl)cc1Br |
2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol |
| 28989 | IW2 CHEMBL1233691 ZINC000058649598 |
2 | C14 H10 Br2 Cl2 O | InChI=1S/C14H10Br2Cl2O/c1 5-10-6-8(7-11(16)14(10)19 )4-5-9-12(17)2-1-3-13(9)1 8/h1-3,6-7,19H,4-5H2; ZTXSVCNYFKOGBX-UHFFFAOYSA-N |
Brc1cc(cc(Br)c1O)CCc2c(Cl)cccc2Cl; Oc1c( Br)cc(CCc2c(Cl)cccc2Cl)cc1Br; c1cc(c(c(c 1)Cl)CCc2cc(c(c(c2)Br)O)Br)Cl |
2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol |
| 28990 | IW3 CHEMBL1233692 ZINC000058649599 |
2 | C14 H11 Br2 N O | InChI=1S/C14H11Br2NO/c15- 12-7-10(8-13(16)14(12)18) 2-1-9-3-5-11(17)6-4-9/h1- 8,18H,17H2/b2-1+; AZVOHBNUGLEXNG-OWOJBTEDSA-N |
Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2; c1cc( ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N; Brc1cc(c c(Br)c1O)\C=C\c2ccc(N)cc2; c1cc(ccc1C=Cc 2cc(c(c(c2)Br)O)Br)N; Nc1ccc(cc1)\C=C\c2 cc(Br)c(O)c(Br)c2 |
4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol |
| 28991 | IW4 CHEMBL1233693 ZINC000058649611 |
2 | C14 H12 Br2 N2 | InChI=1S/C14H12Br2N2/c15- 12-7-10(8-13(16)14(12)18) 5-4-9-2-1-3-11(17)6-9/h1- 8H,17-18H2/b5-4+; KYCYQIDURIMUDR-SNAWJCMRSA-N |
c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br; Brc 1cc(cc(Br)c1N)\C=C\c2cccc(N)c2; Nc1cccc( C=Cc2cc(Br)c(N)c(Br)c2)c1; Nc1cccc(/C=C/ c2cc(Br)c(N)c(Br)c2)c1; c1cc(cc(c1)N)/C= C/c2cc(c(c(c2)Br)N)Br |
4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline |
| 28992 | IW5 CHEMBL1233694 ZINC000058649613 |
2 | C14 H12 Br2 N2 | InChI=1S/C14H12Br2N2/c15- 12-7-10(8-13(16)14(12)18) 2-1-9-3-5-11(17)6-4-9/h1- 8H,17-18H2/b2-1+; JADLJYGSTKXGCQ-OWOJBTEDSA-N |
Brc1cc(cc(Br)c1N)\C=C\c2ccc(N)cc2; c1cc( ccc1/C=C/c2cc(c(c(c2)Br)N)Br)N; Nc1ccc(c c1)C=Cc2cc(Br)c(N)c(Br)c2; c1cc(ccc1C=Cc 2cc(c(c(c2)Br)N)Br)N; Nc1ccc(cc1)/C=C/c2 cc(Br)c(N)c(Br)c2 |
4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline |
| 28993 | IW6 CHEMBL1233695 ZINC000058649614 |
2 | C16 H15 Br2 N O2 | InChI=1S/C16H15Br2NO2/c1- 20-14-4-3-5-15(21-2)11(14 )7-6-10-8-12(17)16(19)13( 18)9-10/h3-9H,19H2,1-2H3/ b7-6+; HGWBUXCGPMRHAS-VOTSOKGWSA-N |
COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC; Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC; CO c1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC; COc1 cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2; COc1 cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2 |
2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline |
| 28994 | IW7 ZINC000230839244 |
1 | C12 H18 N2 O6 S2 | InChI=1S/C12H18N2O6S2/c1- 2-3-4-7-14-22(19,20)11-8- 9(21(13,17)18)5-6-10(11)1 2(15)16/h5-6,8,14H,2-4,7H 2,1H3,(H,15,16)(H2,13,17, 18); AEZMRAYAYORFQC-UHFFFAOYSA-N |
CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)( =O)=O; CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S( =O)(=O)N |
2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID |
| 28995 | IW8 ZINC000230498717 |
4 | C25 H28 Br N3 O4 S | InChI=1S/C25H28BrN3O4S/c1 -4-28(21-7-5-6-17(2)14-21 )25(31)19-8-11-27(12-9-19 )34(32,33)24-16-23-20(15- 22(24)26)10-13-29(23)18(3 )30/h5-7,10,13-16,19H,4,8 -9,11-12H2,1-3H3; PCDHUAUNNCKKQB-UHFFFAOYSA-N |
O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C( =O)N(c3cc(ccc3)C)CC)CC4; CCN(c1cccc(c1)C )C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O )C)cc3Br; CCN(C(=O)C1CCN(CC1)[S](=O)(=O) c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4 |
1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide |
| 28996 | IW9 ZINC000039099833 |
4 | C10 H17 N3 O2 | InChI=1S/C10H17N3O2/c1-3- 5-6-15-8-7-12-10(11)13-9( 8)14-4-2/h7H,3-6H2,1-2H3, (H2,11,12,13); ORONXSSMYKMNFS-UHFFFAOYSA-N |
CCCCOc1cnc(N)nc1OCC; CCCCOc1cnc(nc1OCC)N ; Nc1nc(OCC)c(cn1)OCCCC |
5-butoxy-4-ethoxypyrimidin-2-amine |
| 28997 | IWA | 1 | C25 H24 N8 O5 S | InChI=1S/C25H24N8O5S/c1-3 2-20-19(21(35)31-24(32)38 )33(12-13-5-3-2-4-6-13)25 (30-20)39-23-28-16-9-7-14 (11-17(16)29-23)27-18(34) 10-8-15(26)22(36)37/h2-7, 9,11,15H,8,10,12,26H2,1H3 ,(H,27,34)(H,28,29)(H,36, 37)(H,31,35,38)/t15-/m1/s 1; XIOGIICTCSCBAE-OAHLLOKOSA-N |
CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)C CC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1C(= O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(= O)CC[CH](N)C(O)=O)ccc5n4)nc12; CN1C(=O)N C(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)C C[C@@H](N)C(O)=O)ccc5n4)nc12; CN1c2c(n(c (n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CC[C@H](C(= O)O)N)Cc5ccccc5)C(=O)NC1=O |
(2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
| 28998 | IWB ZINC000143601137 |
2 | C25 H24 N2 O5 | InChI=1S/C25H24N2O5/c1-14 -18(19-6-4-5-7-20(19)26-1 4)12-13-27-22(21(15(2)28) 23(29)24(27)30)16-8-10-17 (11-9-16)25(31)32-3/h4-11 ,22,26,29H,12-13H2,1-3H3/ t22-/m1/s1; LIFGURQFZLMSDE-JOCHJYFZSA-N |
Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O) O)C(=O)C)c4ccc(cc4)C(=O)OC; COC(=O)c1ccc (cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C (=C2C(C)=O)O; COC(=O)c1ccc(cc1)[C@H]2N(C Cc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O; Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C( =O)C)c4ccc(cc4)C(=O)OC |
methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate |
| 28999 | IWC CHEMBL5823045 |
4 | C20 H20 N4 | InChI=1S/C20H20N4/c1-15-1 4-20(24-12-4-5-13-24)23-1 9(21-15)11-10-17-9-8-16-6 -2-3-7-18(16)22-17/h2-3,6 -11,14H,4-5,12-13H2,1H3/b 11-10+; WQNHXIPMGCIKNP-ZHACJKMWSA-N |
Cc1cc(nc(C=Cc2ccc3ccccc3n2)n1)N4CCCC4; C c1cc(nc(\C=C\c2ccc3ccccc3n2)n1)N4CCCC4; Cc1cc(nc(n1)C=Cc2ccc3ccccc3n2)N4CCCC4; C c1nc(nc(c1)N1CCCC1)/C=C/c1ccc2ccccc2n1; Cc1cc(nc(n1)/C=C/c2ccc3ccccc3n2)N4CCCC4 |
2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline |
| 29000 | IWD CHEMBL121915 DB02818 ZINC000002047688 |
8 | C7 H8 I N3 O4 | InChI=1S/C7H8IN3O4/c8-3-1 -11(2-4(9)6(13)14)7(15)10 -5(3)12/h1,4H,2,9H2,(H,13 ,14)(H,10,12,15)/t4-/m0/s 1; AXXYLTBQIQBTES-BYPYZUCNSA-N |
O=C(O)C(N)CN1C=C(I)C(=O)NC1=O; N[C@@H](C N1C=C(I)C(=O)NC1=O)C(O)=O; C1=C(C(=O)NC( =O)N1CC(C(=O)O)N)I; C1=C(C(=O)NC(=O)N1C[ C@@H](C(=O)O)N)I; N[CH](CN1C=C(I)C(=O)NC 1=O)C(O)=O |
2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; IODO-WILLARDIINE |