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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 15801 |  A1EZJ |
6 | C37 H72 N O10 P | InChI=1S/C37H72NO10P/c1-3 -5-7-9-11-13-15-17-19-21- 23-25-27-29-36(40)48-33(3 1-46-49(43,44)47-32-34(38 )37(41)42)30-45-35(39)28- 26-24-22-20-18-16-14-12-1 0-8-6-4-2/h33-34H,3-32,38 H2,1-2H3,(H,41,42)(H,43,4 4)/t33-,34-/m1/s1; YMQHGFKMTUEJFL-KKLWWLSJSA-N |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC CCCC)COP(=O)(O)OCC(C(=O)O)N; CCCCCCCCCCC CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO P(=O)(O)OC[C@H](C(=O)O)N; CCCCCCCCCCCCCC CC(=O)O[CH](COC(=O)CCCCCCCCCCCCCC)CO[P]( O)(=O)OC[CH](N)C(O)=O; CCCCCCCCCCCCCCCC( =O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P](O) (=O)OC[C@@H](N)C(O)=O |
(2~{R})-2-azanyl-3-[[(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid |
| 15802 |  A1EZM |
0 | C6 H12 O3 | InChI=1S/C6H12O3/c1-3-4(2 )5(7)6(8)9/h4-5,7H,3H2,1- 2H3,(H,8,9)/t4-,5+/m1/s1; RILPIWOPNGRASR-UHNVWZDZSA-N |
CC[CH](C)[CH](O)C(O)=O; CCC(C)C(C(=O)O)O ; CC[C@@H](C)[C@@H](C(=O)O)O; CC[C@@H](C )[C@H](O)C(O)=O |
(2S,3R)-3-methyl-2-oxidanyl-pentanoic acid |
| 15803 |  A1F |
1 | C20 H23 F N2 O3 S | InChI=1S/C20H23FN2O3S/c1- 3-10-23-19-8-7-17(12-15(1 9)6-9-20(23)24)22-27(25,2 6)13-16-5-4-14(2)11-18(16 )21/h4-5,7-8,11-12,22H,3, 6,9-10,13H2,1-2H3; LLSQEBAUJSDHKF-UHFFFAOYSA-N |
c1(c(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3 )=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S](=O)(=O )Cc3ccc(C)cc3F)ccc12; CCCN1c2ccc(cc2CCC1 =O)NS(=O)(=O)Cc3ccc(cc3F)C |
1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide; AMF1alpha |
| 15804 |  A1G |
0 | C12 H19 N O2 | InChI=1S/C12H19NO2/c13-10 (11(14)15)12-4-7-1-8(5-12 )3-9(2-7)6-12/h7-10H,1-6, 13H2,(H,14,15)/t7-,8+,9-, 10-,12-/m1/s1; NJRFVURYVWPLKB-VEOFNUSFSA-N |
C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)N; N[C H](C(O)=O)C12CC3CC(CC(C3)C1)C2; C1C2CC3C C1CC(C2)(C3)C(C(=O)O)N; N[C@H](C(O)=O)C1 2CC3CC(CC(C3)C1)C2; O=C(O)C(C13CC2CC(C1) CC(C2)C3)N |
(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid |
| 15805 |  A1H CHEMBL3646118 DB15642 ZINC000167006010 |
1 | C13 H14 N8 O2 | InChI=1S/C13H14N8O2/c22-1 3-10(20-2-1-16-18-20)8-17 -21(13)12-7-11(14-9-15-12 )19-3-5-23-6-4-19/h1-2,7- 9,17H,3-6H2; IJMBOKOTALXLKS-UHFFFAOYSA-N |
O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4; c 1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4 |
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one |
| 15806 |  A1H00 |
2 | C18 H19 N O6 S | InChI=1S/C18H19NO6S/c1-11 -7-12-8-13(5-6-15(12)19-1 1)25-26(20,21)14-9-16(22- 2)18(24-4)17(10-14)23-3/h 5-10,19H,1-4H3; VOTVHPZHTCCWTA-UHFFFAOYSA-N |
Cc1cc2cc(ccc2[nH]1)OS(=O)(=O)c3cc(c(c(c3 )OC)OC)OC; COc1cc(cc(OC)c1OC)[S](=O)(=O) Oc2ccc3[nH]c(C)cc3c2 |
(2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate |
| 15807 |  A1H01 |
3 | C18 H18 F N O6 S | InChI=1S/C18H18FNO6S/c1-1 0-7-12-13(20-10)5-6-14(17 (12)19)26-27(21,22)11-8-1 5(23-2)18(25-4)16(9-11)24 -3/h5-9,20H,1-4H3; PNOAFBNIWZMXQD-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH] c(C)cc3c2F; Cc1cc2c([nH]1)ccc(c2F)OS(=O) (=O)c3cc(c(c(c3)OC)OC)OC |
(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate |
| 15808 |  A1H02 CHEMBL5573324 |
1 | C19 H24 Cl N5 O3 S | InChI=1S/C19H24ClN5O3S/c1 -19(2,28)18-22-24(10-16(2 6)21-11-5-4-6-23(3)9-11)1 7(27)13-7-14-12(25(13)18) 8-15(20)29-14/h7-8,11,28H ,4-6,9-10H2,1-3H3,(H,21,2 6); AXAOJXUYQVCGBD-UHFFFAOYSA-N |
CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl) cc34)C2=O)C(C)(C)O; CC(C)(C1=NN(C(=O)c2n 1c3cc(sc3c2)Cl)CC(=O)NC4CCCN(C4)C)O; CC( C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)N[ C@@H]4CCCN(C4)C)O; CN1CCC[C@H](C1)NC(=O) CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O |
2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide |
| 15809 |  A1H03 |
0 | C7 H14 O7 | InChI=1S/C7H14O7/c8-1-2(9 )6-4(11)3(10)5(12)7(13)14 -6/h2-13H,1H2/t2-,3-,4+,5 +,6+,7-/m0/s1; BGWQRWREUZVRGI-HNEWTSDDSA-N |
OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]( O)[C@H]1O; C(C(C1C(C(C(C(O1)O)O)O)O)O)O; C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](C(O 1)O)O)O)O)O)O; OC[CH](O)[CH]1O[CH](O)[CH ](O)[CH](O)[CH]1O |
L-glycero-alpha-D-galacto-heptopyranose; L-glycero-alpha-D-galacto-heptose; L-glycero-D-galacto-heptose; L-glycero-galacto-heptose; L-GLYCERO-D-GALACTO-HEPTOPYRANOSE; (3R,4S,5R,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol |
| 15810 |  A1H04 |
2 | C12 H27 B N3 O6 | InChI=1S/C12H27BN3O6/c1-7 (2)9(14)11(17)16-6-8(10(1 5)12(18)19)4-3-5-13(20,21 )22/h7-10,20-22H,3-6,14-1 5H2,1-2H3,(H,16,17)(H,18, 19)/q-1/t8-,9-,10-/m0/s1; OFEFMXQRUGBNSS-GUBZILKMSA-N |
CC(C)[CH](N)C(=O)NC[CH](CCC[B-](O)(O)O)[ CH](N)C(O)=O; [B-](CCC[C@@H](CNC(=O)[C@H ](C(C)C)N)[C@@H](C(=O)O)N)(O)(O)O; CC(C) [C@H](N)C(=O)NC[C@H](CCC[B-](O)(O)O)[C@H ](N)C(O)=O; [B-](CCCC(CNC(=O)C(C(C)C)N)C (C(=O)O)N)(O)(O)O |
[(5~{S})-5-azanyl-4-[[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| 15811 |  A1H05 |
8 | C5 H11 N O4 | InChI=1S/C5H11NO4/c7-2-1- 6-3(4(2)8)5(9)10/h2-10H,1 H2/t2-,3-,4-/m0/s1; GRHIWHJZSCBMFQ-HZLVTQRSSA-N |
C1C(C(C(N1)C(O)O)O)O; C1[C@@H]([C@@H]([C @H](N1)C(O)O)O)O; OC(O)[C@H]1NC[C@H](O)[ C@@H]1O; OC(O)[CH]1NC[CH](O)[CH]1O |
(2S,3R,4S)-2-[bis(oxidanyl)methyl]pyrrolidine-3,4-diol; glycosyrin hydrate form |
| 15812 |  A1H07 CHEMBL5082898 |
1 | C16 H15 F N6 O3 | InChI=1S/C16H15FN6O3/c17- 10-2-1-3-11(6-10)23-19-7- 12(22-23)13(24)18-8-16(9- 4-5-9)14(25)20-15(26)21-1 6/h1-3,6-7,9H,4-5,8H2,(H, 18,24)(H2,20,21,25,26)/t1 6-/m0/s1; ISBGRIYURXSYTK-INIZCTEOSA-N |
c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC( =O)N3)C4CC4; Fc1cccc(c1)n2ncc(n2)C(=O)NC [C]3(NC(=O)NC3=O)C4CC4; Fc1cccc(c1)n2ncc (n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4; c1cc (cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC( =O)N3)C4CC4 |
~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide |
| 15813 |  A1H09 |
1 | C30 H59 O34 P3 | InChI=1S/C30H59O34P3/c31- 1-10(35)19(41)13(38)7-56- 66(50,51)63-26-17(3-33)60 -29(23(26)45)55-6-12(37)2 1(43)15(40)9-58-67(52,53) 64-27-18(4-34)61-30(24(27 )46)54-5-11(36)20(42)14(3 9)8-57-65(48,49)62-25-16( 2-32)59-28(47)22(25)44/h1 0-47H,1-9H2,(H,48,49)(H,5 0,51)(H,52,53)/t10-,11-,1 2-,13+,14+,15+,16+,17+,18 +,19-,20-,21-,22+,23+,24+ ,25+,26+,27+,28+,29+,30+/ m0/s1; MUJPLVAWHMKDRT-KFDLCVIWSA-N |
OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[ C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C @H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H]( OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[ C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H] 2CO)O[C@@H]1CO; C([C@@H]1[C@H]([C@H]([C@ @H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H]( CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O) (O)OC[C@H]([C@H]([C@H](CO[C@H]3[C@@H]([C @@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]([C@H]( [C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O; OC[CH] (O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH]( O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH] (O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH] 3CO)O[CH]2CO)O[CH]1CO; C(C1C(C(C(O1)O)O) OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)( O)OCC(C(C(COC3C(C(C(O3)CO)OP(=O)(O)OCC(C (C(CO)O)O)O)O)O)O)O)O)O)O)O)O |
Haemophilus influenzae type b (Hib) DP3 oligosaccharide ; [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 15814 |  A1H0A |
2 | C9 H20 B N2 O5 | InChI=1S/C9H20BN2O5/c11-7 -5-9(8(13)14,12-6-7)3-1-2 -4-10(15,16)17/h7,12,15-1 7H,1-6,11H2,(H,13,14)/q-1 /t7-,9-/m1/s1; GEKJTUVCDKWVBP-VXNVDRBHSA-N |
[B-](CCCCC1(CC(CN1)N)C(=O)O)(O)(O)O; N[C @H]1CN[C@](CCCC[B-](O)(O)O)(C1)C(O)=O; [ B-](CCCC[C@@]1(C[C@H](CN1)N)C(=O)O)(O)(O )O; N[CH]1CN[C](CCCC[B-](O)(O)O)(C1)C(O) =O |
4-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide |
| 15815 |  A1H0B CHEMBL4858437 |
3 | C8 H16 B N O4 | InChI=1S/C8H16BNO4/c11-8( 12)7-6(3-5-10-7)2-1-4-9(1 3)14/h6-7,10,13-14H,1-5H2 ,(H,11,12)/t6-,7+/m1/s1; AMHQFAXDSRWEOU-RQJHMYQMSA-N |
B(CCC[C@@H]1CCN[C@@H]1C(=O)O)(O)O; OB(O) CCC[C@@H]1CCN[C@@H]1C(O)=O; OB(O)CCC[CH] 1CCN[CH]1C(O)=O; B(CCCC1CCNC1C(=O)O)(O)O |
(2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid |
| 15816 |  A1H0C CHEMBL1408302 |
3 | C19 H14 Cl N O4 | InChI=1S/C19H14ClNO4/c20- 13-8-9-15(19(23)24)16(10- 13)21-18(22)11-25-17-7-3- 5-12-4-1-2-6-14(12)17/h1- 10H,11H2,(H,21,22)(H,23,2 4); OKFVCWAYHJMQFA-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2OCC(=O)Nc3cc(ccc3C(=O)O) Cl; OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc3ccc cc23 |
4-chloranyl-2-(2-naphthalen-1-yloxyethanoylamino)benzoic acid |
| 15817 |  A1H0D |
6 | C14 H8 N2 O10 | InChI=1S/C14H8N2O10/c17-1 0(18)3-1-5(12(21)22)16-9( 14(25)26)7(3)8-4(11(19)20 )2-6(15-8)13(23)24/h1-2,1 5H,(H,17,18)(H,19,20)(H,2 1,22)(H,23,24)(H,25,26); OMWMZNBYJDZPNX-UHFFFAOYSA-N |
c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O )O)C(=O)O)C(=O)O; OC(=O)c1[nH]c(c(c1)C(O )=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O |
3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid; PYRROLOQUINOLINE QUINONE [CHARGED] |
| 15818 |  A1H0F |
5 | C5 H8 F2 O3 | InChI=1S/C5H8F2O3/c6-5(7) 2-10-3(1-8)4(5)9/h3-4,8-9 H,1-2H2/t3-,4-/m1/s1; XLFTWOXMFCMHBS-QWWZWVQMSA-N |
C1C([C@@H]([C@H](O1)CO)O)(F)F; OC[C@H]1O CC(F)(F)[C@@H]1O; C1C(C(C(O1)CO)O)(F)F; OC[CH]1OCC(F)(F)[CH]1O |
(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol |
| 15819 |  A1H0G CHEMBL5185383 |
1 | C8 H7 N S | InChI=1S/C8H7NS/c9-7-1-2- 8-6(5-7)3-4-10-8/h1-5H,9H 2; ZUPYTANKWDPRDP-UHFFFAOYSA-N |
c1cc2c(ccs2)cc1N; Nc1ccc2sccc2c1 | 1-benzothiophen-5-amine |
| 15820 |  A1H0J |
1 | C8 H10 I N | InChI=1S/C8H10IN/c1-6(10) 7-2-4-8(9)5-3-7/h2-6H,10H 2,1H3/t6-/m1/s1; HLCLTOJXMUXWQW-ZCFIWIBFSA-N |
CC(c1ccc(cc1)I)N; C[C@H](c1ccc(cc1)I)N; C[CH](N)c1ccc(I)cc1; C[C@@H](N)c1ccc(I)c c1 |
(1~{R})-1-(4-iodophenyl)ethanamine |
| 15821 |  A1H0K CHEMBL95612 |
1 | C7 H5 I N2 S | InChI=1S/C7H5IN2S/c8-4-1- 2-5-6(3-4)11-7(9)10-5/h1- 3H,(H2,9,10); WMKLSFIAHMBOTP-UHFFFAOYSA-N |
c1cc2c(cc1I)sc(n2)N; Nc1sc2cc(I)ccc2n1 | 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine |
| 15822 |  A1H0L CHEMBL2138134 |
1 | C10 H8 O2 S | InChI=1S/C10H8O2S/c11-10( 12)5-7-6-13-9-4-2-1-3-8(7 )9/h1-4,6H,5H2,(H,11,12); VFZQJKXVHYZXMM-UHFFFAOYSA-N |
c1ccc2c(c1)c(cs2)CC(=O)O; OC(=O)Cc1csc2c cccc12 |
2-(1-benzothiophen-3-yl)ethanoic acid |
| 15823 |  A1H0M CHEMBL98352 |
5 | C7 H5 Br N2 S | InChI=1S/C7H5BrN2S/c8-4-1 -2-5-6(3-4)11-7(9)10-5/h1 -3H,(H2,9,10); VZEBSJIOUMDNLY-UHFFFAOYSA-N |
Nc1sc2cc(Br)ccc2n1; c1cc2c(cc1Br)sc(n2)N | 6-bromanyl-1,3-benzothiazol-2-amine |
| 15824 |  A1H0N |
1 | C8 H10 Br N | InChI=1S/C8H10BrN/c1-6(10 )7-2-4-8(9)5-3-7/h2-6H,10 H2,1H3/t6-/m1/s1; SOZMSEPDYJGBEK-ZCFIWIBFSA-N |
CC(c1ccc(cc1)Br)N; C[C@H](c1ccc(cc1)Br)N ; C[C@@H](N)c1ccc(Br)cc1; C[CH](N)c1ccc( Br)cc1 |
(1~{R})-1-(4-bromophenyl)ethanamine |
| 15825 |  A1H0P |
0 | C6 H12 O9 S | InChI=1S/C6H12O9S/c7-1-2- 3(8)5(15-16(11,12)13)4(9) 6(10)14-2/h2-10H,1H2,(H,1 1,12,13)/t2-,3-,4+,5+,6+/ m1/s1; HHRMGTRTCHNCRO-PQMKYFCFSA-N |
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O) O)OS(=O)(=O)O)O)O; OC[C@H]1O[C@H](O)[C@@ H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O; OC[C H]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH ]1O; C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O |
3-O-sulfo-alpha-D-mannopyranose; [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate |
| 15826 |  A1H0Q |
1 | C12 H21 Cl N6 O5 | InChI=1S/C12H21ClN6O5/c13 -1-2-23-11-8(10(22)9(21)7 (5-20)24-11)19-4-6(17-18- 19)3-16-12(14)15/h4,7-11, 20-22H,1-3,5H2,(H4,14,15, 16)/t7-,8+,9-,10-,11+/m1/ s1; HOLDLWPLZAVQFV-QGKZMRNZSA-N |
NC(=N)NCc1cn(nn1)[CH]2[CH](O)[CH](O)[CH] (CO)O[CH]2OCCCl; c1c(nnn1C2C(C(C(OC2OCCC l)CO)O)O)CNC(=N)N; [H]/N=C(\N)/NCc1cn(nn 1)[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCCCl )CO)O)O; NC(=N)NCc1cn(nn1)[C@H]2[C@@H](O )[C@H](O)[C@@H](CO)O[C@@H]2OCCCl |
1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine |
| 15827 |  A1H0S CHEMBL185800 |
4 | C13 H17 N5 | InChI=1S/C13H17N5/c1-7-5- 9-10(6-8(7)2)18-12(15-9)1 6-11(14)17-13(18,3)4/h5-6 H,1-4H3,(H3,14,15,16,17); LEFFLPPLRAOVAW-UHFFFAOYSA-N |
Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N; Cc1cc2 c(cc1C)N3C(=NC(=NC3(C)C)N)N2 |
4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine; Mecillinam, bound form |
| 15828 |  A1H0T |
4 | C8 H7 Cl2 N5 | InChI=1S/C8H7Cl2N5/c9-3-1 -4(10)6-5(2-3)13-8(14-6)1 5-7(11)12/h1-2H,(H5,11,12 ,13,14,15); OGKMGWPIDIMCSH-UHFFFAOYSA-N |
NC(=N)Nc1[nH]c2cc(Cl)cc(Cl)c2n1; c1c(cc( c2c1[nH]c(n2)NC(=N)N)Cl)Cl; [H]/N=C(\N)/ Nc1[nH]c2cc(cc(c2n1)Cl)Cl |
1-[4,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine |
| 15829 |  A1H0U |
3 | C12 H15 N5 O | InChI=1S/C12H15N5O/c1-12( 2)16-10(13)15-11-14-8-5-4 -7(18-3)6-9(8)17(11)12/h4 -6H,1-3H3,(H3,13,14,15,16 ); PUAPHYUVJNSWOL-UHFFFAOYSA-N |
CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C; COc1cc c2NC3=NC(=NC(C)(C)N3c2c1)N |
7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine |
| 15830 |  A1H0V |
4 | C8 H7 Cl2 N5 | InChI=1S/C8H7Cl2N5/c9-3-1 -5-6(2-4(3)10)14-8(13-5)1 5-7(11)12/h1-2H,(H5,11,12 ,13,14,15); XEBPUCFKEPJQFT-UHFFFAOYSA-N |
NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1; c1c2c(c c(c1Cl)Cl)nc([nH]2)NC(=N)N; [H]/N=C(/N)\ Nc1[nH]c2cc(c(cc2n1)Cl)Cl |
1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine |
| 15831 |  A1H0W |
4 | C9 H11 N5 O | InChI=1S/C9H11N5O/c1-15-5 -2-3-6-7(4-5)13-9(12-6)14 -8(10)11/h2-4H,1H3,(H5,10 ,11,12,13,14); UNAQOMVIYOSKDN-UHFFFAOYSA-N |
COc1ccc2c(c1)nc([nH]2)NC(=N)N; COc1ccc2[ nH]c(NC(N)=N)nc2c1; [H]/N=C(\N)/Nc1[nH]c 2ccc(cc2n1)OC |
1-(5-methoxy-1~{H}-benzimidazol-2-yl)guanidine; O-PHOSPHONO-D-THREONINE |
| 15832 |  A1H0Z |
0 | C5 H13 O8 P | InChI=1S/C5H13O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h3-9H,1-2H2,(H2,10,11,1 2)/t3-,4+,5-/m0/s1; VJDOAZKNBQCAGE-LMVFSUKVSA-N |
C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O )O; OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O )=O; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH] (O)[CH](O)[CH](O)CO[P](O)(O)=O |
D-Ribitol-5-phosphate; [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] dihydrogen phosphate |
| 15833 |  A1H10 |
0 | C6 H10 O10 S | InChI=1S/C6H10O10S/c7-1-2 (8)4(16-17(12,13)14)6(11) 15-3(1)5(9)10/h1-4,6-8,11 H,(H,9,10)(H,12,13,14)/t1 -,2-,3-,4+,6+/m0/s1; COJBCAMFZDFGFK-AZLKCVHYSA-N |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C @@H]1([C@@H]([C@H](O[C@H]([C@@H]1OS(=O)( =O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[C H](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1 O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(= O)=O)C(O)=O |
2-O-sulfo-beta-D-glucopyranuronic acid; O2-SULFO-GLUCURONIC ACID; 2-O-sulfo-beta-D-glucuronic acid; 2-O-sulfo-D-glucuronic acid; 2-O-sulfo-glucuronic acid |
| 15834 |  A1H11 |
2 | C17 H25 N3 O5 S | InChI=1S/C17H25N3O5S/c1-4 -7-20-8-5-6-12(20)11-19-1 7(21)14-9-13(26(18,22)23) 10-15(24-2)16(14)25-3/h4, 9-10,12H,1,5-8,11H2,2-3H3 ,(H,19,21)(H2,18,22,23)/t 12-/m1/s1; RYJXBGGBZJGVQF-GFCCVEGCSA-N |
COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S] (N)(=O)=O; COc1cc(cc(c1OC)C(=O)NC[C@H]2C CCN2CC=C)S(=O)(=O)N; COc1cc(cc(C(=O)NC[C @H]2CCCN2CC=C)c1OC)[S](N)(=O)=O; COc1cc( cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N |
Veralipride, (R)-; 2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide; Veralipride |
| 15835 |  A1H13 CHEMBL1882894 |
0 | C9 H14 O | InChI=1S/C9H14O/c1-7-4-8( 10)6-9(2,3)5-7/h4H,5-6H2, 1-3H3; HJOVHMDZYOCNQW-UHFFFAOYSA-N |
CC1=CC(=O)CC(C)(C)C1; CC1=CC(=O)CC(C1)(C )C |
3,5,5-trimethylcyclohex-2-en-1-one; Isophorone |
| 15836 |  A1H14 CHEMBL3647964 |
8 | C25 H24 N6 O2 | InChI=1S/C25H24N6O2/c1-2- 21(32)30-14-6-7-18(15-30) 31-25-22(24(26)27-16-28-2 5)23(29-31)17-10-12-20(13 -11-17)33-19-8-4-3-5-9-19 /h2-5,8-13,16,18H,1,6-7,1 4-15H2,(H2,26,27,28)/t18- /m0/s1; XYFPWWZEPKGCCK-SFHVURJKSA-N |
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH ]5CCCN(C5)C(=O)C=C; C=CC(=O)N1CCCC(C1)n2 c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; C =CC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4ccc(c c4)Oc5ccccc5)c(ncn3)N; Nc1ncnc2n(nc(c3cc c(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C =C |
Ibrutinib (unbound form); 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
| 15837 |  A1H15 |
4 | C9 H14 N6 O2 S | InChI=1S/C9H14N6O2S/c10-8 (11)15-9(12)14-5-6-1-3-7( 4-2-6)18(13,16)17/h1-4H,5 H2,(H2,13,16,17)(H6,10,11 ,12,14,15); ANGRTLKLSBCWDK-UHFFFAOYSA-N |
c1cc(ccc1CNC(=N)NC(=N)N)S(=O)(=O)N; NC(= N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O; [H]/N= C(\N)/N/C(=N\[H])/NCc1ccc(cc1)S(=O)(=O)N |
1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine |
| 15838 |  A1H16 CHEMBL2009365 |
1 | C11 H11 N2 O6 P S2 | InChI=1S/C11H11N2O6PS2/c1 -5-9(14)7(2-8-10(15)13-11 (21)22-8)6(3-12-5)4-19-20 (16,17)18/h2-3,14H,4H2,1H 3,(H,13,15,21)(H2,16,17,1 8)/b8-2-; WJDPAGLWZIPYMX-WAPJZHGLSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=C2SC(=S)NC2=O)c 1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=C2C(=O)NC (=S)S2)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=C\ 2/C(=O)NC(=S)S2)O; Cc1ncc(CO[P](O)(O)=O) c(\C=C\2SC(=S)NC\2=O)c1O |
[6-methyl-5-oxidanylidene-4-[(4-oxidanylidene-2-sulfanylidene-1,3-thiazol-5-yl)methyl]-4~{H}-pyridin-3-yl]methyl dihydrogen phosphate |
| 15839 |  A1H17 CHEMBL5570572 |
1 | C16 H15 Cl2 N3 O4 S | InChI=1S/C16H15Cl2N3O4S/c 1-8-6-12(25-15(8)16(22)21 (2)3)26(23,24)20-11-5-4-9 (17)13-10(18)7-19-14(11)1 3/h4-7,19-20H,1-3H3; XQZSOWNOTOQJFP-UHFFFAOYSA-N |
CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl )c3c(Cl)c[nH]c23; Cc1cc(oc1C(=O)N(C)C)S( =O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl |
5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide; ethane |
| 15840 |  A1H18 CHEMBL5569649 |
1 | C21 H22 Cl2 N4 O5 S | InChI=1S/C21H22Cl2N4O5S/c 1-11-9-16(32-19(11)21(29) 27-7-5-12(6-8-27)20(28)24 -2)33(30,31)26-15-4-3-13( 22)17-14(23)10-25-18(15)1 7/h3-4,9-10,12,25-26H,5-8 H2,1-2H3,(H,24,28); IUAIKPCCBLHWMQ-UHFFFAOYSA-N |
Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O )Nc3ccc(c4c3[nH]cc4Cl)Cl; CNC(=O)C1CCN(C C1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c 4c(Cl)c[nH]c34 |
1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide |
| 15841 |  A1H19 CHEMBL4798421 |
1 | C29 H33 N3 O3 | InChI=1S/C29H33N3O3/c1-6- 32(7-2)17-19-8-11-27(35-5 )25(14-19)26-16-24-21(12- 13-30-28(24)31-26)20-9-10 -22(29(33)34)23(15-20)18( 3)4/h8-16,18H,6-7,17H2,1- 5H3,(H,30,31)(H,33,34); XKLPRHHLSQBUIC-UHFFFAOYSA-N |
CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4c cc(c(c4)C(C)C)C(=O)O)OC; CCN(CC)Cc1ccc(O C)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C( C)C)c3c2 |
4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid |
| 15842 |  A1H1A |
1 | C20 H40 O23 P2 | InChI=1S/C20H40O23P2/c21- 1-7(24)13(28)9(26)5-38-45 (35,36)43-18-12(3-23)41-2 0(16(18)31)37-4-8(25)14(2 9)10(27)6-39-44(33,34)42- 17-11(2-22)40-19(32)15(17 )30/h7-32H,1-6H2,(H,33,34 )(H,35,36)/t7-,8-,9+,10+, 11+,12+,13-,14-,15+,16+,1 7+,18+,19+,20+/m0/s1; HIDLWJXKOHQXBH-VBFGRUPISA-N |
C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O )(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([ C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H] ([C@H](CO)O)O)O)O)O)O)O)O; C(C1C(C(C(O1) O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP( =O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O; OC[C@H ](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[ C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O) CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@ @H]2CO)O[C@@H]1CO; OC[CH](O)[CH](O)[CH]( O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O )[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O) [CH](O)O[CH]2CO)O[CH]1CO |
Haemophilus influenzae type b (Hib) DP2 oligosaccharide; [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 15843 |  A1H1B |
0 | C7 H14 O7 | InChI=1S/C7H14O7/c8-1-2(9 )6-4(11)3(10)5(12)7(13)14 -6/h2-13H,1H2/t2-,3+,4-,5 -,6-,7-/m1/s1; BGWQRWREUZVRGI-IPQSZEQASA-N |
C(C(C1C(C(C(C(O1)O)O)O)O)O)O; C([C@H]([C @@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O )O)O)O; OC[C@@H](O)[C@H]1O[C@@H](O)[C@H] (O)[C@@H](O)[C@H]1O; OC[CH](O)[CH]1O[CH] (O)[CH](O)[CH](O)[CH]1O |
D-glycero-beta-D-galacto-heptopyranose; D-glycero-beta-D-galacto-heptose; D-glycero-D-galacto-heptose; D-glycero-galacto-heptose; D-GLYCERO-D-GALACTO-HEPTOPYRANOSE; (2R,3R,4S,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol |
| 15844 |  A1H1F |
0 | C6 H12 O8 S | InChI=1S/C6H12O8S/c7-3-2( 1-15(11,12)13)14-6(10)5(9 )4(3)8/h2-10H,1H2,(H,11,1 2,13)/t2-,3+,4+,5-,6-/m1/ s1; QFBWOLBPVQLZEH-FPRJBGLDSA-N |
C(C1C(C(C(C(O1)O)O)O)O)S(=O)(=O)O; O[C@@ H]1O[C@H](C[S](O)(=O)=O)[C@H](O)[C@H](O) [C@H]1O; C([C@@H]1[C@@H]([C@@H]([C@H]([C @@H](O1)O)O)O)O)S(=O)(=O)O; O[CH]1O[CH]( C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
6-deoxy-6-sulfo-beta-D-galacto-heptopyranose; 6-deoxy-6-sulfo-beta-D-galacto-heptose; 6-deoxy-6-sulfo-D-galacto-heptose; 6-deoxy-6-sulfo-galacto-heptose; 6-DEOXY-6-SULFO-D-GALACTO-HEPTOPYRANOSE; [(2S,3R,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid |
| 15845 |  A1H1H |
2 | C23 H24 N4 O4 | InChI=1S/C23H24N4O4/c1-13 -16-6-4-5-7-18(16)31-19(1 3)12-27(3)20(28)9-8-15-10 -17-22(24-11-15)26-23(30) 21(29)14(2)25-17/h4-11,14 ,21,25,29H,12H2,1-3H3,(H, 24,26,30)/b9-8+/t14-,21+/ m1/s1; YEFHSSWFLULRED-UGZSOSCUSA-N |
C[C@H]1Nc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c 3C)cnc2NC(=O)[C@H]1O; Cc1c2ccccc2oc1CN(C )C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)O; Cc 1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC (=O)[C@H]([C@H](N4)C)O; C[CH]1Nc2cc(C=CC (=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[CH]1O |
(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide; GW409544 |
| 15846 |  A1H1I |
2 | C29 H29 Cl2 F N4 O4 | InChI=1S/C29H29Cl2FN4O4/c 1-34-29(38)25(14-20-6-3-2 -4-7-20)36(28(37)18-40-27 -10-8-22(30)16-24(27)31)1 2-5-13-39-26-11-9-23(32)1 5-21(26)17-35(34)19-33/h2 -4,6-11,15-16,19,25,33H,5 ,12-14,17-18H2,1H3/t25-/m 0/s1; NQCXTIOJRFEOCJ-VWLOTQADSA-N |
CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3) C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N; CN1N(Cc2 cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O) COc4ccc(Cl)cc4Cl)C=N; CN1C(=O)[C@@H](N(C CCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl) Cl)Cc4ccccc4; CN1C(=O)C(N(CCCOc2ccc(cc2C N1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4 |
(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one |
| 15847 |  A1H1J |
1 | C26 H26 Cl F N4 O3 | InChI=1S/C26H26ClFN4O3/c1 -31(32(18-29)16-21-13-8-1 4-22(27)24(21)28)25(33)23 (15-19-9-4-2-5-10-19)30-2 6(34)35-17-20-11-6-3-7-12 -20/h2-14,18,23,29H,15-17 H2,1H3,(H,30,34)/b29-18-/ t23-/m0/s1; BOZJGVNWUGIXOM-FVEJEDPZSA-N |
CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2cc ccc2)NC(=O)OCc3ccccc3; CN(N(Cc1cccc(Cl)c 1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccc cc3; CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc 2)N(Cc3cccc(c3F)Cl)C=N; [H]/N=C\N(Cc1ccc c(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O) OCc3ccccc3 |
(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate |
| 15848 |  A1H1K |
1 | C29 H34 Cl N5 O3 S | InChI=1S/C29H34ClN5O3S/c1 -29(2,3)25(33-26(36)24-11 -8-16-39-24)27(37)32-23(1 7-20-9-6-5-7-10-20)28(38) 34(4)35(19-31)18-21-12-14 -22(30)15-13-21/h5-16,19, 23,25,31H,17-18H2,1-4H3,( H,32,37)(H,33,36)/b31-19- /t23-,25+/m0/s1; KRDFOVBETAPJMT-JNNRUENRSA-N |
CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(C c2ccc(cc2)Cl)C=N)NC(=O)c3cccs3; [H]/N=C\ N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2 )NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3; CN( N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2 )NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C; CN (N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2 )NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C |
~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide |
| 15849 |  A1H1M |
3 | C27 H48 O11 | InChI=1S/C27H48O11/c1-2-3 -14-4-6-15(7-5-14)16-8-10 -17(11-9-16)35-26-24(34)2 2(32)25(19(13-29)37-26)38 -27-23(33)21(31)20(30)18( 12-28)36-27/h14-34H,2-13H 2,1H3/t14-,15-,16-,17+,18 -,19-,20-,21+,22-,23-,24- ,25-,26-,27-/m1/s1; ZESBUFKOCABQIP-YJUXXZBVSA-N |
CCC[CH]1CC[CH](CC1)[CH]2CC[CH](CC2)O[CH] 3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH ](O)[CH]4O)[CH](O)[CH]3O; CCCC1CCC(CC1)C 2CCC(CC2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4) CO)O)O)O)O)O; CCCC1CCC(CC1)C2CCC(CC2)O[C @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@ @H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O) O)O)O; CCC[C@@H]1CC[C@H](CC1)[C@H]2CC[C@ H](CC2)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O [C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]( O)[C@H]3O |
4-trans-(4-trans-Propylcyclohexyl)-cyclohexyl alpha-maltoside; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol |
| 15850 |  A1H1O |
1 | C42 H31 O5 P | InChI=1S/C42H31O5P/c43-41 -37-33-15-35(31-13-27-23- 9-21(25(27)11-29(31)33)17 -5-1-3-7-19(17)23)39(37)4 2(47-48(44,45)46)40-36-16 -34(38(40)41)30-12-26-22- 10-24(28(26)14-32(30)36)2 0-8-4-2-6-18(20)22/h1-8,1 1-14,21-24,33-36,43H,9-10 ,15-16H2,(H2,44,45,46)/t2 1-,22+,23+,24-,33-,34+,35 +,36-; HFERXAIYEUEWDE-FCODNRGNSA-N |
c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c 8c(c7O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)O P(=O)(O)O; Oc1c2[CH]3C[CH](c4cc5[CH]6C[C H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[ CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13cccc c%12%13)c%11cc9%10)c18; c1ccc2c(c1)[C@H] 3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c (c8c(c7O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H ]1C[C@H]2c2c1cccc2)OP(=O)(O)O; Oc1c2[C@H ]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c 5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c% 10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13) c%11cc9%10)c18 |
(1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol |
| 15851 |  A1H1P |
2 | C17 H25 N3 O5 S | InChI=1S/C17H25N3O5S/c1-4 -7-20-8-5-6-12(20)11-19-1 7(21)14-9-13(26(18,22)23) 10-15(24-2)16(14)25-3/h4, 9-10,12H,1,5-8,11H2,2-3H3 ,(H,19,21)(H2,18,22,23)/t 12-/m0/s1; RYJXBGGBZJGVQF-LBPRGKRZSA-N |
COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S] (N)(=O)=O; COc1cc(cc(c1OC)C(=O)NC[C@@H]2 CCCN2CC=C)S(=O)(=O)N; COc1cc(cc(C(=O)NC[ C@@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O; COc1c c(cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N |
Veralipride, (S)-; 2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide; Veralipride |
| 15852 |  A1H1Q |
3 | C41 H44 N8 O9 S3 | InChI=1S/C41H44N8O9S3/c1- 47-18-24(43-36(52)7-5-11- 58-32-16-27-26(15-31(32)5 7-3)40(55)49-10-4-6-25(49 )17-42-27)14-28(47)38(53) 44-23-8-9-33-22(12-23)13- 34(61-33)39(54)46-35-19-4 8(2)37(45-35)41(56)60-21- 30(51)29(50)20-59/h8-9,12 -19,25,29-30,50-51,59H,4- 7,10-11,20-21H2,1-3H3,(H, 43,52)(H,44,53)(H,46,54); KAPRUVBCCMGSEO-UHFFFAOYSA-N |
Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)Nc4 cn(c(n4)C(=O)SC[C@H]([C@@H](CS)O)O)C)NC( =O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6 ; Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)N c4cn(c(n4)C(=O)SCC(C(CS)O)O)C)NC(=O)CCCO c5cc6c(cc5OC)C(=O)N7CCCC7C=N6; COc1cc2C( =O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c( c4)C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n 7)C(=O)SC[CH](O)[CH](O)CS; COc1cc2C(=O)N 3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(c4) C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n7)C (=O)SC[C@@H](O)[C@H](O)CS |
~{S}-[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl] 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carbothioate |
| 15853 |  A1H1R |
5 | C39 H40 N8 O8 S | InChI=1S/C39H40N8O8S/c1-5 -54-39(52)35-43-33(21-46( 35)3)44-37(50)32-15-22-14 -23(10-11-31(22)56-32)42- 36(49)28-16-24(20-45(28)2 )41-34(48)9-7-13-55-30-18 -27-26(17-29(30)53-4)38(5 1)47-12-6-8-25(47)19-40-2 7/h10-11,14-21,25H,5-9,12 -13H2,1-4H3,(H,41,48)(H,4 2,49)(H,44,50)/t25-/m1/s1; FOOOXHGRWPRUKF-RUZDIDTESA-N |
CCOC(=O)c1nc(cn1C)NC(=O)c2cc3cc(ccc3s2)N C(=O)c4cc(cn4C)NC(=O)CCCOc5cc6c(cc5OC)C( =O)N7CCC[C@H]7C=N6; CCOC(=O)c1nc(NC(=O)c 2sc3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[CH ]7CCCN7C(=O)c6cc5OC)cn4C)cc3c2)cn1C; CCO C(=O)c1nc(NC(=O)c2sc3ccc(NC(=O)c4cc(NC(= O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)c n4C)cc3c2)cn1C; CCOC(=O)c1nc(cn1C)NC(=O) c2cc3cc(ccc3s2)NC(=O)c4cc(cn4C)NC(=O)CCC Oc5cc6c(cc5OC)C(=O)N7CCCC7C=N6 |
ethyl 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carboxylate |
| 15854 |  A1H1S CHEMBL122622 |
1 | C17 H12 N6 O S | InChI=1S/C17H12N6OS/c18-7 -12-15(10-1-3-11(24)4-2-1 0)13(8-19)17(23-16(12)20) 25-9-14-21-5-6-22-14/h1-6 ,24H,9H2,(H2,20,23)(H,21, 22); OFHKDLYFKPBXER-UHFFFAOYSA-N |
c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C #N)O; Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O )cc3)c1C#N |
2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile |
| 15855 |  A1H1T |
1 | C37 H56 Fe N9 O9 | InChI=1S/C37H56N9O9.Fe/c1 -30(47)44(53)26-12-2-7-23 -40-33(48)17-19-36(51)45( 54)27-13-3-8-24-41-34(49) 18-20-37(52)46(55)28-14-4 -9-25-42-35(50)29-43(31-1 5-5-10-21-38-31)32-16-6-1 1-22-39-32;/h5-6,10-11,15 -16,21-22,53-54H,2-4,7-9, 12-14,17-20,23-29H2,1H3,( H,40,48)(H,41,49)(H,42,50 );/q-3;+3; ZJFPAJNOWQURRC-UHFFFAOYSA-N |
[Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N ([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC( =O)CN(c1ccccn1)c2ccccn2; CC(=O)N(CCCCCNC (=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC (=O)CN(c1ccccn1)c2ccccn2)[O-][Fe+3])[OH- ])[OH-] |
[5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron |
| 15856 |  A1H1U |
2 | C9 H9 B O4 | InChI=1S/C9H9BO4/c11-9(12 )5-8-6-3-1-2-4-7(6)10(13) 14-8/h1-4,8,13H,5H2,(H,11 ,12)/t8-/m1/s1; ZJBJWSMUEYQHQD-MRVPVSSYSA-N |
OB1O[CH](CC(O)=O)c2ccccc12; B1(c2ccccc2C (O1)CC(=O)O)O; OB1O[C@H](CC(O)=O)c2ccccc 12; B1(c2ccccc2[C@H](O1)CC(=O)O)O |
2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid; 4'-methylflavone |
| 15857 |  A1H1V |
0 | C6 H10 O10 S | InChI=1S/C6H10O10S/c7-1-3 (16-17(12,13)14)2(8)6(11) 15-4(1)5(9)10/h1-4,6-8,11 H,(H,9,10)(H,12,13,14)/t1 -,2+,3-,4+,6+/m0/s1; DUBHWJMYQMPMAY-ZGFJKJOTSA-N |
[C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1C(=O) O)O)O)OS(=O)(=O)O)O; O[C@@H]1O[C@H]([C@@ H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(O)=O; C1(C(C(C(OC1C(=O)O)O)O)OS(=O)(=O)O)O; O [CH]1O[CH]([CH](O)[CH](O[S](O)(=O)=O)[CH ]1O)C(O)=O |
3-O-sulfo-alpha-L-idopyranuronic acid; O3-SULFO-GLUCURONIC ACID; 3-O-sulfo-alpha-L-iduronic acid; 3-O-sulfo-L-iduronic acid; 3-O-sulfo-iduronic acid |
| 15858 |  A1H1W |
1 | C28 H29 Cl2 F3 N4 O6 | InChI=1S/C28H29Cl2F3N4O6/ c1-42-26-24(36-11-19(34-3 5-36)13-6-17(31)23(33)18( 32)7-13)25(40)22(12-38)43 -27(26)28(41)37(20-4-2-3- 5-21(20)39)16-9-14(29)8-1 5(30)10-16/h6-11,20-22,24 -27,38-40H,2-5,12H2,1H3/t 20-,21-,22+,24-,25-,26+,2 7+/m0/s1; ZGGISKNGKBUFEA-ZSACPDSWSA-N |
CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn 2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCCC[CH] 4O)c5cc(Cl)cc(Cl)c5; CO[C@@H]1[C@H]([C@H ]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[ C@H]3CCCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c (c5)F)F)F; CO[C@H]1[C@@H](O[C@H](CO)[C@H ](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C( =O)N([C@H]4CCCC[C@@H]4O)c5cc(Cl)cc(Cl)c5 ; COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C 3CCCCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| 15859 |  A1H1X |
1 | C26 H25 Cl2 F3 N4 O6 | InChI=1S/C26H25Cl2F3N4O6/ c1-40-24-22(34-9-17(32-33 -34)11-4-15(29)21(31)16(3 0)5-11)23(38)20(10-36)41- 25(24)26(39)35(18-2-3-19( 18)37)14-7-12(27)6-13(28) 8-14/h4-9,18-20,22-25,36- 38H,2-3,10H2,1H3/t18-,19- ,20+,22-,23-,24+,25+/m0/s 1; ADYGFYLMWYMRNG-GRVGWMENSA-N |
CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N (c2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]3O)CO)O) n4cc(nn4)c5cc(c(c(c5)F)F)F; COC1C(C(C(OC 1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCC3O)CO)O)n4 cc(nn4)c5cc(c(c(c5)F)F)F; CO[CH]1[CH](O[ CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c (F)c3)C(=O)N([CH]4CC[CH]4O)c5cc(Cl)cc(Cl )c5; CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C @@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([ C@H]4CC[C@@H]4O)c5cc(Cl)cc(Cl)c5 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| 15860 |  A1H1Y |
1 | C27 H27 Cl2 F3 N4 O6 | InChI=1S/C27H27Cl2F3N4O6/ c1-41-25-23(35-10-18(33-3 4-35)12-5-16(30)22(32)17( 31)6-12)24(39)21(11-37)42 -26(25)27(40)36(19-3-2-4- 20(19)38)15-8-13(28)7-14( 29)9-15/h5-10,19-21,23-26 ,37-39H,2-4,11H2,1H3/t19- ,20-,21+,23-,24-,25+,26+/ m0/s1; BITRQRCAMVUADK-VLPMDROOSA-N |
COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3C CCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F; C O[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2 )c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCC[CH]4O )c5cc(Cl)cc(Cl)c5; CO[C@@H]1[C@H]([C@H]( [C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@ H]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5 )F)F)F; CO[C@H]1[C@@H](O[C@H](CO)[C@H](O )[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O) N([C@H]4CCC[C@@H]4O)c5cc(Cl)cc(Cl)c5 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclopentyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| 15861 |  A1H1Z |
1 | C49 H77 N13 O14 | InChI=1S/C49H77N13O14/c1- 40(63)60(70)27-12-2-7-23- 52-44(64)17-19-47(67)61(7 1)28-13-3-8-24-53-45(65)1 8-20-48(68)62(72)29-14-4- 9-25-55-49(69)76-39-41-37 -58(57-56-41)30-32-74-34- 36-75-35-33-73-31-26-54-4 6(66)38-59(42-15-5-10-21- 50-42)43-16-6-11-22-51-43 /h5-6,10-11,15-16,21-22,3 7,70-72H,2-4,7-9,12-14,17 -20,23-36,38-39H2,1H3,(H, 52,64)(H,53,65)(H,54,66)( H,55,69); UJSWWURLJJYLAP-UHFFFAOYSA-N |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC( =O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCC OCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1; CC(=O )N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O )N(CCCCCNC(=O)OCc1cn(nn1)CCOCCOCCOCCNC(= O)CN(c2ccccn2)c3ccccn3)O)O)O |
[1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate |
| 15862 |  A1H20 |
3 | C19 H29 N7 O16 P2 | InChI=1S/C19H29N7O16P2/c2 0-6(19(32)33)1-9(27)25-17 -13(30)11(28)7(40-17)2-38 -43(34,35)42-44(36,37)39- 3-8-12(29)14(31)18(41-8)2 6-5-24-10-15(21)22-4-23-1 6(10)26/h4-8,11-14,17-18, 28-31H,1-3,20H2,(H,25,27) (H,32,33)(H,34,35)(H,36,3 7)(H2,21,22,23); IIHQVAIQZCEYCA-UHFFFAOYSA-N |
N[CH](CC(=O)N[CH]1O[CH](CO[P](O)(=O)O[P] (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4 c(N)ncnc34)[CH](O)[CH]1O)C(O)=O; N[C@H]( CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O) (=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3 cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)NC(=O)CC(C(=O)O)N)O )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H] ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C @@H]4[C@H]([C@H]([C@H](O4)NC(=O)C[C@@H]( C(=O)O)N)O)O)O)O)N |
(2~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid |
| 15863 |  A1H22 |
8 | C39 H80 O21 | InChI=1S/C39H80O21/c40-1- 4-43-7-10-46-13-16-49-19- 21-52-25-27-55-31-33-58-3 7-39(60-36-35-57-30-29-54 -24-23-51-18-15-48-12-9-4 5-6-3-42)38-59-34-32-56-2 8-26-53-22-20-50-17-14-47 -11-8-44-5-2-41/h39-42H,1 -38H2; PVDRPYVNUSQYRG-UHFFFAOYSA-N |
C(COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC CO)OCCOCCOCCOCCOCCOCCO)O; OCCOCCOCCOCCOC COCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOC COCCOCCO |
Glycerol ethoxylate; 2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
| 15864 |  A1H23 |
0 | C18 H12 N2 O4 V | InChI=1S/2C9H7NO.2O.V/c2* 11-8-5-1-3-7-4-2-6-10-9(7 )8;;;/h2*1-6,11H;;;/q;;;; +2/p-2; OZVTWOAUPDJZJU-UHFFFAOYSA-L |
O=[V]12(=[n]3cccc4cccc(O1)c34)(=[n]5cccc 6cccc(O2)c56)=O; C1=CC2=CC=CN=3=C2C(=C1) O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)=O |
2-$l^{1}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{4}-aza-2$l^{7}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene] 2-oxide |
| 15865 |  A1H27 |
0 | C13 H12 N6 O2 | InChI=1S/C13H12N6O2/c1-18 -6-11(14-16-18)8-3-9(5-10 (4-8)13(20)21)12-7-19(2)1 7-15-12/h3-7H,1-2H3,(H,20 ,21); PDMVDNGDJJRIED-UHFFFAOYSA-N |
Cn1cc(nn1)c2cc(cc(c2)c3cn(C)nn3)C(O)=O; Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C |
3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid |
| 15866 |  A1H28 |
1 | C17 H16 Cl N5 O5 S | InChI=1S/C17H16ClN5O5S/c1 8-9-2-1-7(3-8(9)17(26)27) 29-4-10-12(24)13(25)16(28 -10)23-6-22-11-14(19)20-5 -21-15(11)23/h1-3,5-6,10, 12-13,16,24-25H,4H2,(H,26 ,27)(H2,19,20,21)/t10-,12 -,13-,16-/m1/s1; GDDRINPKJGQIPH-XNIJJKJLSA-N |
c1cc(c(cc1SC[C@@H]2[C@H]([C@H]([C@@H](O2 )n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; c1cc(c(cc 1SCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O) Cl; Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc(C l)c(c4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(c nc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)= O)[C@@H](O)[C@H]3O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid |
| 15867 |  A1H29 CHEMBL4869943 |
1 | C14 H18 N8 O3 S | InChI=1S/C14H18N8O3S/c15- 12-9-13(17-5-16-12)22(6-1 8-9)14-11(24)10(23)8(25-1 4)4-26-2-1-7-3-19-21-20-7 /h3,5-6,8,10-11,14,23-24H ,1-2,4H2,(H2,15,16,17)(H, 19,20,21); WYIUJTAPUMGPDU-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn 4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O; c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H ](O2)n3cnc4c3ncnc4N)O)O; c1c(nn[nH]1)CCS CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol |
| 15868 |  A1H2A |
8 | C16 H25 N4 O10 P2 S | InChI=1S/C16H24N4O10P2S/c 1-4-16(23,15(21)22)14-20( 8-11-7-18-10(3)19-13(11)1 7)9(2)12(33-14)5-6-29-32( 27,28)30-31(24,25)26/h7,2 3H,4-6,8H2,1-3H3,(H5-,17, 18,19,21,22,24,25,26,27,2 8)/p+1/t16-/m1/s1; FMOBPODOIDIUAY-MRXNPFEDSA-O |
CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O) C)Cc2cnc(nc2N)C)(C(=O)O)O; CC[C@](O)(C(O )=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[ n+]1Cc2cnc(C)nc2N; CC[C@@](c1[n+](c(c(s1 )CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)( C(=O)O)O; CC[C](O)(C(O)=O)c1sc(CCO[P](O) (=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid; Ketobutyryl-thiamine diphosphate |
| 15869 |  A1H2C CHEMBL5571927 |
1 | C23 H22 F3 N2 O2 P | InChI=1S/C23H22F3N2O2P/c1 -31(2,30)20-6-4-3-5-16(20 )13-17(14-27)21(29)28-15- 22(11-12-22)18-7-9-19(10- 8-18)23(24,25)26/h3-10,13 H,11-12,15H2,1-2H3,(H,28, 29); OMAUAIOHGJMUIU-UHFFFAOYSA-N |
C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2 )c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1C= C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F; C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(C C2)c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1 /C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)( F)F |
(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide |
| 15870 |  A1H2D |
0 | C11 H14 N2 O2 | InChI=1S/C11H14N2O2/c12-9 (11(14)15)5-7-6-13-10-4-2 -1-3-8(7)10/h1-4,7,9,13H, 5-6,12H2,(H,14,15)/t7-,9+ /m1/s1; SPHNJDOWMOXSMT-APPZFPTMSA-N |
N[C@@H](C[C@@H]1CNc2ccccc12)C(O)=O; c1cc c2c(c1)[C@@H](CN2)C[C@@H](C(=O)O)N; N[CH ](C[CH]1CNc2ccccc12)C(O)=O; c1ccc2c(c1)C (CN2)CC(C(=O)O)N |
(2~{S})-2-azanyl-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]propanoic acid |
| 15871 |  A1H2E |
0 | C17 H24 N4 O3 P | InChI=1S/C17H23N4O3P/c18- 16(12-7-13-21-17(19)20)25 (22,23-14-8-3-1-4-9-14)24 -15-10-5-2-6-11-15/h1-6,8 -11,16H,7,12-13,18H2,(H4, 19,20,21)/p+1/t16-/m1/s1; HAWUDUJVQROPQS-MRXNPFEDSA-O |
N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1) Oc2ccccc2; c1ccc(cc1)OP(=O)(C(CCCNC(=[NH 2+])N)N)Oc2ccccc2; c1ccc(cc1)OP(=O)([C@H ](CCCNC(=[NH2+])N)N)Oc2ccccc2; N[C@@H](C CCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2cccc c2 |
1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine |
| 15872 |  A1H2F |
4 | C47 H50 Cl N9 O3 | InChI=1S/C47H50ClN9O3/c1- 30-52-53-46-47(20-21-47)5 1-43(32-10-13-35(48)14-11 -32)38-26-33(12-15-40(38) 57(30)46)34-27-49-55(28-3 4)23-6-4-2-3-5-22-54-24-1 8-31(19-25-54)36-8-7-9-37 -39(36)29-56(45(37)60)41- 16-17-42(58)50-44(41)59/h 7-15,26-28,31,41H,2-6,16- 25,29H2,1H3,(H,50,58,59)/ t41-/m0/s1; SDKKICDYRHTFNX-RWYGWLOXSA-N |
Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc 5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(C c89)[CH]%10CCC(=O)NC%10=O)c6; Cc1nnc2n1- c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c 6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)C1CC C(=O)NC1=O; Cc1nnc2n1-c3ccc(cc3C(=NC24CC 4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7 )c8cccc9c8CN(C9=O)[C@H]1CCC(=O)NC1=O; Cc 1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5) c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc8 9)[C@H]%10CCC(=O)NC%10=O)c6 |
(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
| 15873 |  A1H2H |
0 | C9 H9 F N2 O4 | InChI=1S/C9H9FN2O4/c10-6- 3-5(4-7(11)9(13)14)1-2-8( 6)12(15)16/h1-3,7H,4,11H2 ,(H,13,14)/t7-/m0/s1; RNFDTNUXJMFIMQ-ZETCQYMHSA-N |
N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)F)[N+](=O)[O -]; c1cc(c(cc1CC(C(=O)O)N)F)[N+](=O)[O-] ; N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O )=O |
(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid |
| 15874 |  A1H2I |
0 | C11 H12 N2 O4 | InChI=1S/C11H12N2O4/c12-8 (11(16)17)4-7-6-3-5(14)1- 2-9(6)13-10(7)15/h1-3,7-8 ,14H,4,12H2,(H,13,15)(H,1 6,17)/t7-,8-/m0/s1; IXNGTLBBIIEEIO-YUMQZZPRSA-N |
c1cc2c(cc1O)[C@@H](C(=O)N2)C[C@@H](C(=O) O)N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N; N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N [C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O |
(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
| 15875 |  A1H2J CHEMBL5597482 |
2 | C16 H14 Cl2 N6 O4 | InChI=1S/C16H14Cl2N6O4/c1 -6(2)8-5-11(21-22-14(8)25 )28-12-9(17)3-7(4-10(12)1 8)24-16(27)20-15(26)13(19 )23-24/h3-6H,1-2H3,(H2,19 ,23)(H,22,25)(H,20,26,27); YZZBNKVFMULQCU-UHFFFAOYSA-N |
CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O) NC(=O)C(=N3)N)Cl; CC(C)C1=CC(=NNC1=O)Oc2 c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O |
6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione |
| 15876 |  A1H2K |
24 | C20 H38 O4 | InChI=1S/C20H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-19(22 )17-21/h10-11,19,21-22H,2 -9,12-18H2,1H3/b11-10+/t1 9-/m0/s1; XTALOCBNHVPVKU-VYENPZKTSA-N |
CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCC C/C=C/CCCCCC(=O)OC[C@H](CO)O; CCCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C CCCCC(=O)OC[C@@H](O)CO |
7.10 monoacylglycerol (S-form); [(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate |
| 15877 |  A1H2L |
1 | C22 H23 Cl F4 N6 O5 | InChI=1S/C22H23ClF4N6O5/c 1-36-20-14(4-10-5-33(31-2 8-10)22(21(26)27)8-37-9-2 2)38-15(7-34)19(35)18(20) 32-6-13(29-30-32)11-2-3-1 2(23)17(25)16(11)24/h2-3, 5-6,14-15,18-21,34-35H,4, 7-9H2,1H3/t14-,15-,18+,19 +,20+/m1/s1; NJTGWKIRARSPLL-XEGUMIITSA-N |
CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc (nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5( COC5)C(F)F; CO[C@H]1[C@@H](Cc2cn(nn2)C3( COC3)C(F)F)O[C@H](CO)[C@H](O)[C@@H]1n4cc (nn4)c5ccc(Cl)c(F)c5F; CO[CH]1[CH](Cc2cn (nn2)C3(COC3)C(F)F)O[CH](CO)[CH](O)[CH]1 n4cc(nn4)c5ccc(Cl)c(F)c5F; COC1C(OC(C(C1 n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4 )C5(COC5)C(F)F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15878 |  A1H2M |
1 | C22 H24 Cl F3 N6 O5 | InChI=1S/C22H24ClF3N6O5/c 1-35-21-15(4-11-5-32(30-2 7-11)22(8-24)9-36-10-22)3 7-16(7-33)20(34)19(21)31- 6-14(28-29-31)12-2-3-13(2 3)18(26)17(12)25/h2-3,5-6 ,15-16,19-21,33-34H,4,7-1 0H2,1H3/t15-,16-,19+,20+, 21+/m1/s1; KABGGPPKRIFHOY-QANQIFJLSA-N |
CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc (nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5( COC5)CF; CO[C@H]1[C@@H](Cc2cn(nn2)C3(CF) COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c 5ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c 3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C F; CO[CH]1[CH](Cc2cn(nn2)C3(CF)COC3)O[CH ](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c 5F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[3-(fluoranylmethyl)oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15879 |  A1H2N |
1 | C22 H25 Cl F2 N6 O5 | InChI=1S/C22H25ClF2N6O5/c 1-22(9-35-10-22)31-6-11(2 6-29-31)5-15-21(34-2)19(2 0(33)16(8-32)36-15)30-7-1 4(27-28-30)12-3-4-13(23)1 8(25)17(12)24/h3-4,6-7,15 -16,19-21,32-33H,5,8-10H2 ,1-2H3/t15-,16-,19+,20+,2 1+/m1/s1; WMFONDPCPKDUFU-QANQIFJLSA-N |
CC1(COC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([ C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F) F)Cl)OC; CO[CH]1[CH](Cc2cn(nn2)C3(C)COC3 )O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl) c(F)c5F; CC1(COC1)n2cc(nn2)CC3C(C(C(C(O3 )CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC; CO[C @H]1[C@@H](Cc2cn(nn2)C3(C)COC3)O[C@H](CO )[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5 F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol |
| 15880 |  A1H2O |
1 | C23 H25 Cl F2 N4 O6 | InChI=1S/C23H25ClF2N4O6/c 1-23(9-34-10-23)17-6-11(3 6-28-17)5-15-22(33-2)20(2 1(32)16(8-31)35-15)30-7-1 4(27-29-30)12-3-4-13(24)1 9(26)18(12)25/h3-4,6-7,15 -16,20-22,31-32H,5,8-10H2 ,1-2H3/t15-,16-,20+,21+,2 2+/m1/s1; WTCIDOBGJUDIAX-IVZPRWNWSA-N |
CO[CH]1[CH](Cc2onc(c2)C3(C)COC3)O[CH](CO )[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F; CC1(COC1)c2cc(on2)C[C@@H]3[C@@H]([C@H]([ C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F) F)Cl)OC; CO[C@H]1[C@@H](Cc2onc(c2)C3(C)C OC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5 ccc(Cl)c(F)c5F; CC1(COC1)c2cc(on2)CC3C(C (C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)O C |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol |
| 15881 |  A1H2P |
1 | C28 H37 F3 N8 O5 | InChI=1S/C28H37F3N8O5/c1- 28(2,3)32-27(42)37-7-5-17 (6-8-37)38-12-16(33-35-38 )11-21-26(43-4)24(25(41)2 2(14-40)44-21)39-13-20(34 -36-39)15-9-18(29)23(31)1 9(30)10-15/h9-10,12-13,17 ,21-22,24-26,40-41H,5-8,1 1,14H2,1-4H3,(H,32,42)/t2 1-,22-,24+,25+,26+/m1/s1; MZNGHUJSAGCODC-XQNQHWQKSA-N |
CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)CC3C(C( C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O C; CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@ @H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4c c(nn4)c5cc(c(c(c5)F)F)F)OC; CO[C@H]1[C@@ H](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[ C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5cc(F)c (F)c(F)c5; CO[CH]1[CH](Cc2cn(nn2)C3CCN(C C3)C(=O)NC(C)(C)C)O[CH](CO)[CH](O)[CH]1n 4cc(nn4)c5cc(F)c(F)c(F)c5 |
~{N}-~{tert}-butyl-4-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-carboxamide |
| 15882 |  A1H2Q |
1 | C23 H26 Cl F3 N6 O5 | InChI=1S/C23H26ClF3N6O5/c 1-36-23-17(6-11-7-32(30-2 8-11)16-4-5-37-10-14(16)2 5)38-18(9-34)22(35)21(23) 33-8-15(29-31-33)12-2-3-1 3(24)20(27)19(12)26/h2-3, 7-8,14,16-18,21-23,34-35H ,4-6,9-10H2,1H3/t14-,16-, 17+,18+,21-,22-,23-/m0/s1; KHEPZSBFTMHKBB-ZPKNRMJTSA-N |
CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3CCOC[C@@H ]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5 ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c3 ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F; CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2c c(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C @H]5CCOC[C@@H]5F; CO[CH]1[CH](Cc2cn(nn2) [CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n4c c(nn4)c5ccc(Cl)c(F)c5F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{S})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15883 |  A1H2R |
1 | C22 H24 Cl F3 N6 O5 | InChI=1S/C22H24ClF3N6O5/c 1-35-22-16(4-10-5-31(29-2 7-10)15-9-36-8-13(15)24)3 7-17(7-33)21(34)20(22)32- 6-14(28-30-32)11-2-3-12(2 3)19(26)18(11)25/h2-3,5-6 ,13,15-17,20-22,33-34H,4, 7-9H2,1H3/t13-,15+,16-,17 -,20+,21+,22+/m1/s1; FQJHFAPZNFNCEB-LUAKCRTLSA-N |
COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O )CO)Cc4cn(nn4)C5COCC5F; CO[C@H]1[C@H](O[ C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F )F)Cl)O)CO)Cc4cn(nn4)[C@H]5COC[C@H]5F; C O[CH]1[CH](Cc2cn(nn2)[CH]3COC[CH]3F)O[CH ](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c 5F; CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3COC[C @H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4) c5ccc(Cl)c(F)c5F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{S},4~{S})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15884 |  A1H2S |
1 | C22 H24 Cl F3 N6 O5 | InChI=1S/C22H24ClF3N6O5/c 1-35-22-16(4-10-5-31(29-2 7-10)15-9-36-8-13(15)24)3 7-17(7-33)21(34)20(22)32- 6-14(28-30-32)11-2-3-12(2 3)19(26)18(11)25/h2-3,5-6 ,13,15-17,20-22,33-34H,4, 7-9H2,1H3/t13-,15+,16+,17 +,20-,21-,22-/m0/s1; FQJHFAPZNFNCEB-AWUQFEFGSA-N |
COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O )CO)Cc4cn(nn4)C5COCC5F; CO[CH]1[CH](Cc2c n(nn2)[CH]3COC[CH]3F)O[CH](CO)[CH](O)[CH ]1n4cc(nn4)c5ccc(Cl)c(F)c5F; CO[C@H]1[C@ H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc( c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5COC[C@@ H]5F; CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CO C[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc( nn4)c5ccc(Cl)c(F)c5F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15885 |  A1H2T |
1 | C23 H26 Cl F3 N6 O5 | InChI=1S/C23H26ClF3N6O5/c 1-36-23-17(6-11-7-32(30-2 8-11)16-4-5-37-10-14(16)2 5)38-18(9-34)22(35)21(23) 33-8-15(29-31-33)12-2-3-1 3(24)20(27)19(12)26/h2-3, 7-8,14,16-18,21-23,34-35H ,4-6,9-10H2,1H3/t14-,16+, 17+,18+,21-,22-,23-/m0/s1; KHEPZSBFTMHKBB-WENVRQFCSA-N |
CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CCOC[C@@ H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c 5ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c 3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F ; CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2 cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[ C@@H]5CCOC[C@@H]5F; CO[CH]1[CH](Cc2cn(nn 2)[CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n 4cc(nn4)c5ccc(Cl)c(F)c5F |
(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| 15886 |  A1H2U |
2 | C25 H34 N2 O2 | InChI=1S/C25H34N2O2/c1-23 -11-8-18(27-29)15-17(23)6 -7-20-21(23)9-12-24(2)22( 20)10-13-25(24,28)16-19-5 -3-4-14-26-19/h3-5,14-15, 20-22,28-29H,6-13,16H2,1- 2H3/b27-18-/t20-,21+,22+, 23+,24+,25-/m1/s1; OXDFJJOYBOXYDL-DUXFNIGSSA-N |
C[C@]12CCC(/C=C1CC[C@@H]3[C@@H]2CC[C@@]4 (C)[C@H]3CC[C@@]4(O)Cc5ccccn5)=N/O; C[C] 12CCC(C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C ]4(O)Cc5ccccn5)=NO; CC12CCC(=NO)C=C1CCC3 C2CCC4(C3CCC4(Cc5ccccn5)O)C; C[C@]12CC/C (=N/O)/C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H] 3CC[C@]4(Cc5ccccn5)O)C |
(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxyimino-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-ol; 17beta-Hydroxy-17alpha-picolyl-androst-4-en-(3Z)-one oxime |
| 15887 |  A1H2V |
30 | C40 H79 O10 P | InChI=1S/C40H79O10P/c1-3- 5-7-9-11-13-15-17-18-20-2 1-23-25-27-29-31-39(43)47 -35-38(36-49-51(45,46)48- 34-37(42)33-41)50-40(44)3 2-30-28-26-24-22-19-16-14 -12-10-8-6-4-2/h37-38,41- 42H,3-36H2,1-2H3,(H,45,46 )/t37-,38-/m1/s1; WYVBOKLMHDFYQD-XPSQVAKYSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(= O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC; CC CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O C[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCC CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC (=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(= O)CCCCCCCCCCCCCCC |
[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate; (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside |
| 15888 |  A1H2W CHEMBL5560136 |
1 | C23 H29 N7 O | InChI=1S/C23H29N7O/c1-14- 10-15(2)12-16(11-14)26-23 -25-9-8-19(28-23)20-13-21 (30(3)29-20)22(31)27-18-7 -5-4-6-17(18)24/h8-13,17- 18H,4-7,24H2,1-3H3,(H,27, 31)(H,25,26,28)/t17-,18+/ m1/s1; DEYILQIXALFSOO-MSOLQXFVSA-N |
Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O) NC4CCCCC4N)C; Cn1nc(cc1C(=O)N[C@H]2CCCC[ C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3; Cc1cc( cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)N[C@H] 4CCCC[C@H]4N)C; Cn1nc(cc1C(=O)N[CH]2CCCC [CH]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3 |
N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
| 15889 |  A1H2X |
2 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 3,5-8,10-11H,1H2/t2-,3+,5 +,6+/m1/s1; APIQNBNBIICCON-PUZYILPLSA-N |
OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O; C(C1C (C(=O)C(C(O1)O)O)O)O; C([C@@H]1[C@H](C(= O)[C@H]([C@H](O1)O)O)O)O |
(2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one |
| 15890 |  A1H2Y CHEMBL5559304 |
1 | C23 H29 N7 O3 | InChI=1S/C23H29N7O3/c1-15 (14-30-8-5-9-30)25-22(31) 21-13-20(28-29(21)2)19-6- 7-24-23(27-19)26-16-10-17 (32-3)12-18(11-16)33-4/h6 -7,10-13,15H,5,8-9,14H2,1 -4H3,(H,25,31)(H,24,26,27 )/t15-/m0/s1; YLCFOHVAOBLAIK-HNNXBMFYSA-N |
COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@ H](C)CN4CCC4)cc(OC)c1; CC(CN1CCC1)NC(=O) c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC; C Oc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH]( C)CN4CCC4)cc(OC)c1; C[C@@H](CN1CCC1)NC(= O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC |
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide; ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
| 15891 |  A1H2Z |
4 | C19 H18 F3 N4 O2 | InChI=1S/C19H17F3N4O2/c1- 13(10-14-6-3-2-4-7-14)26- 12-17(28-25-26)24-18(27)2 3-16-9-5-8-15(11-16)19(20 ,21)22/h2-9,11-13H,10H2,1 H3,(H-,23,24,25,27)/p+1/t 13-/m1/s1; PGKQTFPLIZHIIO-CYBMUJFWSA-O |
CC(Cc1ccccc1)[N+]2=CC(=NC(=O)Nc3cccc(c3) C(F)(F)F)ON2; C[CH](Cc1ccccc1)[N+]2=CC(O N2)=NC(=O)Nc3cccc(c3)C(F)(F)F; C[C@H](Cc 1ccccc1)[N+]2=C/C(=N\C(=O)Nc3cccc(c3)C(F )(F)F)/ON2; C[C@H](Cc1ccccc1)[N+]2=CC(ON 2)=NC(=O)Nc3cccc(c3)C(F)(F)F |
(1~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea |
| 15892 |  A1H32 CHEMBL1288719 |
1 | C15 H13 N O | InChI=1S/C15H13NO/c1-2-4- 12(5-3-1)11-17-14-6-7-15- 13(10-14)8-9-16-15/h1-10, 16H,11H2; JCQLPDZCNSVBMS-UHFFFAOYSA-N |
C(Oc1ccc2[nH]ccc2c1)c3ccccc3; c1ccc(cc1) COc2ccc3c(c2)cc[nH]3 |
5-phenylmethoxy-1~{H}-indole |
| 15893 |  A1H35 |
1 | C28 H32 B F2 N7 O | InChI=1S/C28H32BF2N7O/c30 -29(31)36-7-1-3-23(36)22( 24-4-2-8-37(24)29)9-19-10 -27(11-19)14-34(15-27)26( 39)35-16-28(17-35)12-21(1 3-28)38-18-32-25(33-38)20 -5-6-20/h1-4,7-8,18-21H,5 -6,9-17H2/q+1; PYTQGHQFGJMRKP-UHFFFAOYSA-N |
F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C 4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9) C6; B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4 )CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC 9)(F)F |
[6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
| 15894 |  A1H36 |
7 | C6 H11 N O2 | InChI=1S/C6H11NO2/c8-6-4- 1-7-2-5(6)9-3-4/h4-8H,1-3 H2/t4-,5-,6+/m1/s1; TWEISKJFQUHRBG-PBXRRBTRSA-N |
C1[C@@H]2CO[C@@H]([C@H]2O)CN1; C1C2COC(C 2O)CN1; O[C@H]1[C@@H]2CNC[C@H]1OC2; O[CH ]1[CH]2CNC[CH]1OC2 |
(1~{R},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol; ADG-IF (3,6-anhydro-D-galacto-isofagomine) |
| 15895 |  A1H37 |
4 | C6 H9 F O3 | InChI=1S/C6H9FO3/c7-3-1-9 -4-2-10-6(3)5(4)8/h3-6,8H ,1-2H2/t3-,4+,5-,6+/m0/s1; BIAPWCHZUDCPBP-BGPJRJDNSA-N |
C1[C@@H]2[C@@H]([C@H](O1)[C@H](CO2)F)O; C1C2C(C(O1)C(CO2)F)O; O[CH]1[CH]2CO[CH]1 [CH](F)CO2; O[C@H]1[C@H]2CO[C@@H]1[C@@H] (F)CO2 |
(1~{R},4~{S},5~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol; 1,2-diF-ADG; 3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride |
| 15896 |  A1H38 |
8 | C6 H11 N O3 | InChI=1S/C6H11NO3/c8-4-1- 7-3-2-10-6(4)5(3)9/h3-9H, 1-2H2; WVZIAVGWQFETLH-UHFFFAOYSA-N |
O[C@@H]1CN[C@@H]2CO[C@@H]1[C@H]2O; O[CH] 1CN[CH]2CO[CH]1[CH]2O; C1C(C2C(C(N1)CO2) O)O; C1[C@@H]([C@@H]2[C@H]([C@H](N1)CO2) O)O |
(1~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol; AD-DGJ; 3,6-anhydro-D-1-deoxygalactonojirimycin |
| 15897 |  A1H39 |
5 | C6 H10 O4 | InChI=1S/C6H10O4/c7-3-1-9 -4-2-10-6(3)5(4)8/h3-8H,1 -2H2/t3-,4+,5-,6+/m0/s1; YOSORPVRDQOTPQ-BGPJRJDNSA-N |
C1[C@@H]([C@@H]2[C@H]([C@H](O1)CO2)O)O; O[C@H]1CO[C@@H]2CO[C@H]1[C@H]2O; O[CH]1C O[CH]2CO[CH]1[CH]2O; C1C(C2C(C(O1)CO2)O) O |
(1~{R},4~{S},5~{R},8~{S})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol; ADG (3,6-anhydro-D-galactose) |
| 15898 |  A1H3A |
1 | C18 H18 Cl N5 O5 S | InChI=1S/C18H18ClN5O5S/c1 9-10-2-1-8(3-9(10)18(27)2 8)4-30-5-11-13(25)14(26)1 7(29-11)24-7-23-12-15(20) 21-6-22-16(12)24/h1-3,6-7 ,11,13-14,17,25-26H,4-5H2 ,(H,27,28)(H2,20,21,22)/t 11-,13-,14-,17-/m1/s1; LWRXIEBTUHHZRW-LSCFUAHRSA-N |
c1cc(c(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O )O)C(=O)O)Cl; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@ H]3O; c1cc(c(cc1CSC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; Nc 1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c 4)C(O)=O)[CH](O)[CH]3O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid |
| 15899 |  A1H3B |
1 | C24 H23 N5 O6 S | InChI=1S/C24H23N5O6S/c25- 21-18-22(27-10-26-21)29(1 1-28-18)23-20(32)19(31)17 (35-23)9-36-8-12-5-14(7-1 5(6-12)24(33)34)13-1-3-16 (30)4-2-13/h1-7,10-11,17, 19-20,23,30-32H,8-9H2,(H, 33,34)(H2,25,26,27); PZWOIOSYCOECFR-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCc4cc(c c(c4)c5ccc(O)cc5)C(O)=O)[C@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c 4)c5ccc(O)cc5)C(O)=O)[CH](O)[CH]3O; c1cc (ccc1c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4c nc5c4ncnc5N)O)O)O; c1cc(ccc1c2cc(cc(c2)C (=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4 cnc5c4ncnc5N)O)O)O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid |
| 15900 |  A1H3C |
1 | C24 H23 N5 O5 S | InChI=1S/C24H23N5O5S/c25- 21-18-22(27-11-26-21)29(1 2-28-18)23-20(31)19(30)17 (34-23)10-35-9-13-6-7-15( 16(8-13)24(32)33)14-4-2-1 -3-5-14/h1-8,11-12,17,19- 20,23,30-31H,9-10H2,(H,32 ,33)(H2,25,26,27); UYWKUMPLJFKERM-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3) n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH] 3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH ](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H ](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O) [C@@H]3O; c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[ C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc 5N)O)O |
5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid |
| 15901 |  A1H3D CHEMBL4874278 |
1 | C18 H19 N5 O5 S | InChI=1S/C18H19N5O5S/c19- 15-12-16(21-7-20-15)23(8- 22-12)17-14(25)13(24)11(2 8-17)6-29-5-9-2-1-3-10(4- 9)18(26)27/h1-4,7-8,11,13 -14,17,24-25H,5-6H2,(H,26 ,27)(H2,19,20,21); FRBGIZZDIAVFAN-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc( c4)C(O)=O)[C@H](O)[C@@H]3O; c1cc(cc(c1)C (=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]( [C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n( cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH ](O)[CH]3O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid |
| 15902 |  A1H3E |
1 | C21 H23 N5 O6 S | InChI=1S/C21H23N5O6S/c22- 18-15-19(24-9-23-18)26(10 -25-15)20-17(29)16(28)14( 32-20)8-33-7-12-4-11(2-1- 3-27)5-13(6-12)21(30)31/h 1-2,4-6,9-10,14,16-17,20, 27-29H,3,7-8H2,(H,30,31)( H2,22,23,24)/b2-1+/t14-,1 6-,17-,20-/m1/s1; HVLWKBDZYHPIQO-FEIMRTCESA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(C=CCO )cc(c4)C(O)=O)[CH](O)[CH]3O; c1c(cc(cc1/ C=C/CO)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@ H](O2)n3cnc4c3ncnc4N)O)O; c1c(cc(cc1C=CC O)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O) O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc (\C=C\CO)cc(c4)C(O)=O)[C@@H](O)[C@H]3O |
3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid |
| 15903 |  A1H3F |
2 | C25 H26 F3 N8 O3 | InChI=1S/C25H25F3N8O3/c1- 16-22(23(31-15-30-16)38-1 0-9-35(2)3)17-7-8-20(29-1 2-17)13-36-14-21(39-34-36 )33-24(37)32-19-6-4-5-18( 11-19)25(26,27)28/h4-8,11 -12,14-15H,9-10,13H2,1-3H 3,(H-,32,33,34,37)/p+1; RCCQGUWPTDCULB-UHFFFAOYSA-O |
CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O) Nc4cccc(c4)C(F)(F)F)on3)nc2; Cc1c(c(ncn1 )OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)N c4cccc(c4)C(F)(F)F |
1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea |
| 15904 |  A1H3G |
0 | C10 H15 N5 O6 P | InChI=1S/C10H14N5O6P/c11- 9-8-10(13-3-12-9)15(4-14- 8)7-1-5(16)6(21-7)2-20-22 (17,18)19/h3-7,16H,1-2H2, (H2,11,12,13)(H2,17,18,19 )/p+1/t5-,6+,7+/m0/s1; KHWCHTKSEGGWEX-RRKCRQDMSA-O |
Nc1[nH+]cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H ](CO[P](O)(O)=O)O3; Nc1[nH+]cnc2n(cnc12) [CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; c1[n H+]c(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3 )COP(=O)(O)O)O)N; c1[nH+]c(c2c(n1)n(cn2) C3CC(C(O3)COP(=O)(O)O)O)N |
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1) |
| 15905 |  A1H3H |
3 | C19 H22 N4 O4 | InChI=1S/C19H22N4O4/c1-5- 22-17-16(18(25)23(6-2)19( 22)26)21(3)15(20-17)10-8- 12-7-9-14(27-4)13(24)11-1 2/h7-11,24H,5-6H2,1-4H3/b 10-8+; NQIVNUMNTIZJFG-CSKARUKUSA-N |
CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(O)c3)n( C)c2C1=O; CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3 )O)OC)C)C(=O)N(C1=O)CC; CCN1c2c(n(c(n2)C =Cc3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC; CCN1 C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C) c2C1=O |
1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione |
| 15906 |  A1H3I |
3 | C18 H20 N4 O4 | InChI=1S/C18H20N4O4/c1-4- 21-16-15(17(25)22(5-2)18( 21)26)20(3)14(19-16)9-7-1 1-6-8-12(23)13(24)10-11/h 6-10,23-24H,4-5H2,1-3H3/b 9-7+; GFRYELUTTBEJFS-VQHVLOKHSA-N |
CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)O)C)C(=O) N(C1=O)CC; CCN1C(=O)N(CC)c2nc(/C=C/c3ccc (O)c(O)c3)n(C)c2C1=O; CCN1C(=O)N(CC)c2nc (C=Cc3ccc(O)c(O)c3)n(C)c2C1=O; CCN1c2c(n (c(n2)/C=C/c3ccc(c(c3)O)O)C)C(=O)N(C1=O) CC |
8-[(~{E})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione; 1-PHENYLETHANOL |
| 15907 |  A1H3J CHEMBL3736368 |
1 | C19 H22 N4 O4 | InChI=1S/C19H22N4O4/c1-5- 22-17-16(18(24)23(6-2)19( 22)25)20-15(21-17)10-8-12 -7-9-13(26-3)14(11-12)27- 4/h7-11H,5-6H2,1-4H3,(H,2 0,21)/b10-8+; IZFYJVITWLNDJA-CSKARUKUSA-N |
CCN1c2c([nH]c(n2)/C=C/c3ccc(c(c3)OC)OC)C (=O)N(C1=O)CC; CCN1C(=O)N(CC)c2nc([nH]c2 C1=O)C=Cc3ccc(OC)c(OC)c3; CCN1c2c([nH]c( n2)C=Cc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC; C CN1C(=O)N(CC)c2nc([nH]c2C1=O)/C=C/c3ccc( OC)c(OC)c3 |
8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-purine-2,6-dione |
| 15908 |  A1H3K CHEMBL2381766 |
1 | C19 H22 N4 O4 | InChI=1S/C19H22N4O4/c1-5- 22-17-16(18(25)23(6-2)19( 22)26)21(3)15(20-17)10-8- 12-7-9-13(24)14(11-12)27- 4/h7-11,24H,5-6H2,1-4H3/b 10-8+; OHGCYFOMTIEDMR-CSKARUKUSA-N |
CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(OC)c3) n(C)c2C1=O; CCN1c2c(n(c(n2)C=Cc3ccc(c(c3 )OC)O)C)C(=O)N(C1=O)CC; CCN1c2c(n(c(n2)/ C=C/c3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC; CC N1C(=O)N(CC)c2nc(C=Cc3ccc(O)c(OC)c3)n(C) c2C1=O |
1,3-diethyl-8-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione |
| 15909 |  A1H3L |
1 | C17 H20 N6 O4 | InChI=1S/C17H20N6O4/c1-5- 22-14-13(15(24)23(6-2)17( 22)25)18-16(19-14)21-20-1 0-7-8-11(26-3)12(9-10)27- 4/h7-9H,5-6H2,1-4H3,(H,18 ,19)/b21-20+; TYEZEUMXOIFILL-QZQOTICOSA-N |
CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(O C)c(OC)c3; CCN1c2c([nH]c(n2)N=Nc3ccc(c(c 3)OC)OC)C(=O)N(C1=O)CC; CCN1c2c([nH]c(n2 )/N=N/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC |
8-[(~{E})-(3,4-dimethoxyphenyl)diazenyl]-1,3-diethyl-7~{H}-purine-2,6-dione; ASPARTATE SEMIALDEHYDE |
| 15910 |  A1H3M |
1 | C7 H11 N3 O2 | InChI=1S/C7H11N3O2/c8-5-1 -2-6(7(9)12)10(3-5)4-11/h 4,6,8H,1-3H2,(H2,9,12)/b8 -5+/t6-/m0/s1; SVUBAXFAVRYYJU-YTDSJMIDSA-N |
NC(=O)[CH]1CCC(=N)CN1C=O; NC(=O)[C@@H]1C CC(=N)CN1C=O; C1CC(=N)CN(C1C(=O)N)C=O; [ H]/N=C/1\CC[C@H](N(C1)C=O)C(=O)N |
(2~{S})-5-azanylidene-1-methanoyl-piperidine-2-carboxamide; Avibactam |
| 15911 |  A1H3N |
1 | C12 H19 N3 O4 S | InChI=1S/C12H19N3O4S/c1-7 (17)8(5-16)9-4-10(11(15-9 )12(18)19)20-3-2-14-6-13/ h5-10,17H,2-4H2,1H3,(H2,1 3,14)(H,18,19)/t7-,8-,9-, 10-/m1/s1; NIJGFQHESQFJAG-ZYUZMQFOSA-N |
CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O; C[ C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCNC=N )C(=N1)C(O)=O; [H]/N=C/NCCS[C@@H]1C[C@@H ](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O; C[CH] (O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O )=O |
(2~{R},4~{R})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid; Imipenem |
| 15912 |  A1H3O |
1 | C12 H19 N3 O4 S | InChI=1S/C12H19N3O4S/c1-7 (17)8(5-16)9-4-10(11(15-9 )12(18)19)20-3-2-14-6-13/ h5-10,17H,2-4H2,1H3,(H2,1 3,14)(H,18,19)/t7-,8-,9-, 10+/m1/s1; NIJGFQHESQFJAG-KYXWUPHJSA-N |
CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O; [H ]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H] (C=O)[C@@H](C)O; C[C@@H](O)[C@@H](C=O)[C @H]1C[C@H](SCCNC=N)C(=N1)C(O)=O; C[CH](O )[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)= O |
(2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid; d1_2S_imipenem |
| 15913 |  A1H3P |
1 | C13 H15 F O3 | InChI=1S/C13H15FO3/c1-2-9 -3-4-12(17-8-10(14)7-15)1 3-11(9)5-6-16-13/h3-6,10, 15H,2,7-8H2,1H3/t10-/m0/s 1; JHNOWMZIFWNJQX-JTQLQIEISA-N |
CCc1ccc(OC[C@@H](F)CO)c2occc12; CCc1ccc( c2c1cco2)OC[C@H](CO)F; CCc1ccc(OC[CH](F) CO)c2occc12; CCc1ccc(c2c1cco2)OCC(CO)F |
(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol |
| 15914 |  A1H3Q |
1 | C13 H15 F O3 | InChI=1S/C13H15FO3/c1-2-9 -3-4-12(17-8-10(14)7-15)1 3-11(9)5-6-16-13/h3-6,10, 15H,2,7-8H2,1H3/t10-/m1/s 1; JHNOWMZIFWNJQX-SNVBAGLBSA-N |
CCc1ccc(c2c1cco2)OC[C@@H](CO)F; CCc1ccc( OC[CH](F)CO)c2occc12; CCc1ccc(OC[C@H](F) CO)c2occc12; CCc1ccc(c2c1cco2)OCC(CO)F |
(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol |
| 15915 |  A1H3R |
2 | C21 H24 N4 O S | InChI=1S/C21H24N4OS/c1-14 -12-26-11-10-25(14)21-23- 18-7-9-22-8-6-16(18)20(24 -21)17-13-27-19-5-3-2-4-1 5(17)19/h2-5,13-14,22H,6- 12H2,1H3/t14-/m0/s1; JTACVXYKEBRWKG-AWEZNQCLSA-N |
C[CH]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc 45; C[C@H]1COCCN1c2nc3CCNCCc3c(n2)c4csc5 ccccc45; C[C@H]1COCCN1c2nc3c(c(n2)c4csc5 c4cccc5)CCNCC3; CC1COCCN1c2nc3c(c(n2)c4c sc5c4cccc5)CCNCC3 |
(3~{S})-4-[4-(1-benzothiophen-3-yl)-6,7,8,9-tetrahydro-5~{H}-pyrimido[4,5-d]azepin-2-yl]-3-methyl-morpholine; Respiri-1093 |
| 15916 |  A1H3S CHEMBL5549946 |
1 | C15 H12 N2 O | InChI=1S/C15H12N2O/c1-2-4 -13(5-3-1)18-14-8-6-12(7- 9-14)15-10-16-11-17-15/h1 -11H,(H,16,17); XTRKXONZZLYWMT-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)c3cnc[nH]3; [nH]1cn cc1c2ccc(Oc3ccccc3)cc2 |
5-(4-phenoxyphenyl)-1~{H}-imidazole; LIPID FRAGMENT |
| 15917 |  A1H3T CHEMBL4297604 DB15385 |
1 | C29 H27 N3 O4 | InChI=1S/C29H27N3O4/c33-2 9(34)23-5-1-20(2-6-23)16- 31-18-25-15-24(31)19-32(2 5)17-21-3-9-26(10-4-21)36 -27-11-7-22(8-12-27)28-30 -13-14-35-28/h1-14,24-25H ,15-19H2,(H,33,34)/t24-,2 5-/m0/s1; GERJIEKMNDGSCS-DQEYMECFSA-N |
OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5 ccc(cc5)c6occn6)cc4)cc1; c1cc(ccc1CN2C[C @@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6n cco6)C(=O)O; OC(=O)c1ccc(CN2C[C@@H]3C[C@ H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1; c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc( cc5)c6ncco6)C(=O)O |
Acebilustat; CTX-4430; 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid |
| 15918 |  A1H3U CHEMBL5566712 |
1 | C19 H21 N5 O2 | InChI=1S/C19H21N5O2/c25-1 6-6-9-24(10-7-16)13-15-2- 3-17(12-20-15)26-19-4-1-1 4(11-21-19)18-5-8-22-23-1 8/h1-5,8,11-12,16,25H,6-7 ,9-10,13H2,(H,22,23); UZAUVYWHEDBLBM-UHFFFAOYSA-N |
OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4) cn2; c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4C CC(CC4)O |
1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol; LIPID FRAGMENT |
| 15919 |  A1H3V |
1 | C8 H13 N O5 | InChI=1S/C8H13NO5/c10-2-3 -1-4-5(7(12)6(3)11)9-8(13 )14-4/h3-7,10-12H,1-2H2,( H,9,13)/t3-,4+,5+,6-,7-/m 1/s1; MSEYXKZOSYTDQB-VOQCIKJUSA-N |
C1C(C(C(C2C1OC(=O)N2)O)O)CO; C1[C@@H]([C @H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO; OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O; OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O) [C@@H]1O |
(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one; alpha-1,2-cyclophellitol analogue |
| 15920 |  A1H3W |
2 | C18 H20 N2 O3 S | InChI=1S/C18H20N2O3S/c1-2 4(21,22)20-10-9-15-12-19- 18-8-7-16(11-17(15)18)23- 13-14-5-3-2-4-6-14/h2-8,1 1-12,19-20H,9-10,13H2,1H3; AYASNDYDEFBIMX-UHFFFAOYSA-N |
CS(=O)(=O)NCCc1c[nH]c2c1cc(cc2)OCc3ccccc 3; C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc 3)cc12 |
~{N}-[2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethyl]methanesulfonamide |
| 15921 |  A1H3X |
1 | C20 H19 N O3 | InChI=1S/C20H19NO3/c1-2-2 3-20(22)11-8-16-13-21-19- 10-9-17(12-18(16)19)24-14 -15-6-4-3-5-7-15/h3-13,21 H,2,14H2,1H3/b11-8+; OEYHZRXVYISBMW-DHZHZOJOSA-N |
CCOC(=O)/C=C/c1c[nH]c2c1cc(cc2)OCc3ccccc 3; CCOC(=O)C=Cc1c[nH]c2ccc(OCc3ccccc3)cc 12; CCOC(=O)\C=C\c1c[nH]c2ccc(OCc3ccccc3 )cc12; CCOC(=O)C=Cc1c[nH]c2c1cc(cc2)OCc3 ccccc3 |
ethyl (~{E})-3-(5-phenylmethoxy-1~{H}-indol-3-yl)prop-2-enoate |
| 15922 |  A1H3Y CHEMBL1336341 |
2 | C17 H17 N O2 | InChI=1S/C17H17NO2/c19-9- 8-14-11-18-17-7-6-15(10-1 6(14)17)20-12-13-4-2-1-3- 5-13/h1-7,10-11,18-19H,8- 9,12H2; SQAUQUOZCKVQND-UHFFFAOYSA-N |
c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCO; OCC c1c[nH]c2ccc(OCc3ccccc3)cc12 |
2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol |
| 15923 |  A1H3Z |
2 | C19 H19 N O2 | InChI=1S/C19H19NO2/c1-14( 21)7-8-16-12-20-19-10-9-1 7(11-18(16)19)22-13-15-5- 3-2-4-6-15/h2-6,9-12,20H, 7-8,13H2,1H3; ADXXLZSPGLMNER-UHFFFAOYSA-N |
CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12; CC (=O)CCc1c[nH]c2c1cc(cc2)OCc3ccccc3 |
4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one |
| 15924 |  A1H40 |
6 | C8 H6 N4 O2 | InChI=1S/C8H6N4O2/c13-8(1 4)6-3-1-2-5(4-6)7-9-11-12 -10-7/h1-4H,(H,13,14)(H,9 ,10,11,12); MIERACSHCALJOM-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2[nH]nnn2; c1cc(cc(c1)C (=O)O)c2[nH]nnn2 |
3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid |
| 15925 |  A1H41 CHEMBL5555717 |
4 | C28 H27 N5 O2 | InChI=1S/C28H27N5O2/c1-35 -23-7-3-5-21(15-23)20-4-2 -6-22(14-20)32-28(34)33-1 2-10-19(11-13-33)26-25-24 (18-8-9-18)16-29-27(25)31 -17-30-26/h2-7,10,14-18H, 8-9,11-13H2,1H3,(H,32,34) (H,29,30,31); ZEVYGJZIWQEHME-UHFFFAOYSA-N |
COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c 4c5c(c[nH]c5ncn4)C6CC6; COc1cccc(c1)c2cc cc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6) c45)c2 |
4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide |
| 15926 |  A1H42 |
2 | C18 H19 N3 O3 | InChI=1S/C18H19N3O3/c1-18 (2,3)12-9-7-11(8-10-12)16 -19-15-13(17(22)20-16)5-4 -6-14(15)21(23)24/h4-10,2 3-24H,1-3H3,(H,19,20,22); FNEBRGXJZPEDQK-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3N(O)O)C(= O)N2; CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3C(= O)N2)N(O)O |
8-[bis(oxidanyl)amino]-2-(4-~{tert}-butylphenyl)-3~{H}-quinazolin-4-one |
| 15927 |  A1H43 |
1 | C21 H23 N3 O4 | InChI=1S/C21H23N3O4/c1-21 (2,3)13-9-7-12(8-10-13)18 -23-17-14(19(27)24-18)5-4 -6-15(17)22-20(28)16(26)1 1-25/h4-10,16,25-26H,11H2 ,1-3H3,(H,22,28)(H,23,24, 27)/t16-/m0/s1; QAJQCCUJEOCJCQ-INIZCTEOSA-N |
CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)C(C O)O)C(=O)N2; CC(C)(C)c1ccc(cc1)C2=Nc3c(N C(=O)[CH](O)CO)cccc3C(=O)N2; CC(C)(C)c1c cc(cc1)C2=Nc3c(NC(=O)[C@@H](O)CO)cccc3C( =O)N2; CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC (=O)[C@H](CO)O)C(=O)N2 |
(2~{S})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide |
| 15928 |  A1H44 |
2 | C21 H23 N3 O4 | InChI=1S/C21H23N3O4/c1-21 (2,3)13-9-7-12(8-10-13)18 -23-17-14(19(27)24-18)5-4 -6-15(17)22-20(28)16(26)1 1-25/h4-10,16,25-26H,11H2 ,1-3H3,(H,22,28)(H,23,24, 27)/t16-/m1/s1; QAJQCCUJEOCJCQ-MRXNPFEDSA-N |
CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)C(C O)O)C(=O)N2; CC(C)(C)c1ccc(cc1)C2=Nc3c(c ccc3NC(=O)[C@@H](CO)O)C(=O)N2; CC(C)(C)c 1ccc(cc1)C2=Nc3c(NC(=O)[CH](O)CO)cccc3C( =O)N2; CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[ C@H](O)CO)cccc3C(=O)N2 |
(2~{R})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide |
| 15929 |  A1H45 |
0 | C11 H12 N2 O4 | InChI=1S/C11H12N2O4/c12-8 (11(16)17)4-7-6-3-5(14)1- 2-9(6)13-10(7)15/h1-3,7-8 ,14H,4,12H2,(H,13,15)(H,1 6,17)/t7-,8+/m1/s1; IXNGTLBBIIEEIO-SFYZADRCSA-N |
c1cc2c(cc1O)[C@H](C(=O)N2)C[C@@H](C(=O)O )N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N; N [CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N[ C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O |
(2~{S})-2-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
| 15930 |  A1H46 |
1 | C31 H37 Cl N8 O2 | InChI=1S/C31H37ClN8O2/c1- 31(39-29(42)26-13-12-21(1 7-33-26)36-27(41)11-7-15- 40(2)3)14-6-8-20(16-31)37 -30-35-19-24(32)28(38-30) 23-18-34-25-10-5-4-9-22(2 3)25/h4-5,9-10,12-13,17-2 0,34H,6-8,11,14-16H2,1-3H 3,(H,36,41)(H,39,42)(H,35 ,37,38)/t20-,31+/m1/s1; RKBUTLKOTGZCGA-QJWGWKRISA-N |
CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)C CC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc 45; C[C@@]1(CCC[C@H](C1)Nc2ncc(c(n2)c3c[ nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CC CN(C)C; CC1(CCCC(C1)Nc2ncc(c(n2)c3c[nH]c 4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C )C; CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C]2(C )CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5cccc c45 |
~{N}-[(1~{S},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide |
| 15931 |  A1H47 |
1 | C21 H18 N4 O | InChI=1S/C21H18N4O/c26-21 (24-14-15-4-5-20-16(12-15 )6-11-23-20)17-2-1-3-19(1 3-17)25-18-7-9-22-10-8-18 /h1-13,23H,14H2,(H,22,25) (H,24,26); SRUJVDMQDGZASI-UHFFFAOYSA-N |
O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4) c3; c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c( c3)cc[nH]4 |
~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide |
| 15932 |  A1H48 CHEMBL5543016 |
1 | C28 H28 N8 O2 | InChI=1S/C28H28N8O2/c1-17 (36-27-24(26(29)31-16-32- 27)25(34-36)20-11-21(37)1 3-30-12-20)22-14-33-35(15 -18-7-3-2-4-8-18)28(38)23 (22)19-9-5-6-10-19/h2-4,7 -8,11-14,16-17,19,37H,5-6 ,9-10,15H2,1H3,(H2,29,31, 32)/t17-/m0/s1; DRNLTPZVKYHLED-KRWDZBQOSA-N |
C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C (C5CCCC5)C(=O)N(Cc6ccccc6)N=C4; CC(C1=C( C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4 )c6cc(cnc6)O)c(ncn5)N; C[C@@H](C1=C(C(=O )N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6c c(cnc6)O)c(ncn5)N; C[C@H](n1nc(c2cncc(O) c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6c cccc6)N=C4 |
5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one |
| 15933 |  A1H49 |
4 | C10 H7 N O3 S | InChI=1S/C10H7NO3S/c12-8- 4-2-1-3-6(8)9-11-7(5-15-9 )10(13)14/h1-5,12H,(H,13, 14); UCVBEULMPJTLLH-UHFFFAOYSA-N |
c1ccc(c(c1)c2nc(cs2)C(=O)O)O; OC(=O)c1cs c(n1)c2ccccc2O |
2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid |
| 15934 |  A1H4A |
8 | C35 H37 F3 N6 O7 S | InChI=1S/C35H37F3N6O7S/c1 -23-7-8-24(20-28(23)35(36 ,37)38)27-19-25(34(47)48) 21-42-22-29(40-31(27)42)3 3(46)44-14-13-43(52(49,50 )26-5-3-2-4-6-26)11-9-30( 44)32(45)39-10-12-41-15-1 7-51-18-16-41/h2-8,19-22, 30H,9-18H2,1H3,(H,39,45)( H,47,48)/t30-/m0/s1; CYRHEZSFDUZNDQ-PMERELPUSA-N |
Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O) N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(= O)c6ccccc6)C(O)=O; Cc1ccc(cc1C(F)(F)F)c2 cc(cn3c2nc(c3)C(=O)N4CCN(CCC4C(=O)NCCN5C COCC5)S(=O)(=O)c6ccccc6)C(=O)O; Cc1ccc(c c1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CC [C@H]4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6 )C(=O)O; Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(n c23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[ S](=O)(=O)c6ccccc6)C(O)=O |
8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid; LIPID FRAGMENT |
| 15935 |  A1H4B |
1 | C23 H22 N6 O5 S | InChI=1S/C23H22N6O5S/c24- 20-17-21(27-10-26-20)29(1 1-28-17)22-19(31)18(30)16 (34-22)9-35-8-12-4-14(6-1 5(5-12)23(32)33)13-2-1-3- 25-7-13/h1-7,10-11,16,18- 19,22,30-31H,8-9H2,(H,32, 33)(H2,24,26,27)/t16-,18- ,19-,22-/m1/s1; BFTUQZBFLLCUQV-WGQQHEPDSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4 )c5cccnc5)C(O)=O)[CH](O)[CH]3O; c1cc(cnc 1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H ]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2 n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cc cnc5)C(O)=O)[C@@H](O)[C@H]3O; c1cc(cnc1) c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4 ncnc5N)O)O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid; 3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid |
| 15936 |  A1H4C |
1 | C24 H23 N5 O6 S | InChI=1S/C24H23N5O6S/c25- 21-18-22(27-10-26-21)29(1 1-28-18)23-20(32)19(31)17 (35-23)9-36-8-12-4-14(6-1 5(5-12)24(33)34)13-2-1-3- 16(30)7-13/h1-7,10-11,17, 19-20,23,30-32H,8-9H2,(H, 33,34)(H2,25,26,27)/t17-, 19-,20-,23-/m1/s1; AZOYKQRHBFYEDX-ZDXOVATRSA-N |
c1cc(cc(c1)O)c2cc(cc(c2)C(=O)O)CSCC3C(C( C(O3)n4cnc5c4ncnc5N)O)O; c1cc(cc(c1)O)c2 cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C @@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cn c12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccc(O)c5 )C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[ C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccc(O)c5)C (O)=O)[C@@H](O)[C@H]3O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid; 5-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-3'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid |
| 15937 |  A1H4D |
1 | C21 H21 N7 O5 S | InChI=1S/C21H21N7O5S/c22- 18-15-19(25-8-24-18)28(10 -26-15)20-17(30)16(29)14( 33-20)7-34-6-11-3-12(21(3 1)32)5-13(4-11)27-2-1-23- 9-27/h1-5,8-10,14,16-17,2 0,29-30H,6-7H2,(H,31,32)( H2,22,24,25); YCJODFCZOYGSRH-UHFFFAOYSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4 )C(O)=O)n5ccnc5)[CH](O)[CH]3O; Nc1ncnc2n (cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)C(O)= O)n5ccnc5)[C@H](O)[C@@H]3O; c1cn(cn1)c2c c(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@ @H](O3)n4cnc5c4ncnc5N)O)O; c1cn(cn1)c2cc (cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc 5N)O)O |
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid; 3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(1H-imidazol-1-yl)benzoic acid |
| 15938 |  A1H4E |
2 | C16 H22 F3 N3 O2 | InChI=1S/C16H22F3N3O2/c1- 11-10-24-7-6-21(11)12-8-1 4(20-15(23)9-12)22-5-3-2- 4-13(22)16(17,18)19/h9,11 ,13H,2-8,10H2,1H3/t11-,13 -/m1/s1; OTYQZXVFPRVZKW-DGCLKSJQSA-N |
C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C (F)(F)F; C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N 3CCCC[C@@H]3C(F)(F)F; CC1COCCN1C2=CC(=O) N=C(C2)N3CCCCC3C(F)(F)F |
4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one |
| 15939 |  A1H4F |
0 | C21 H31 N3 O7 | InChI=1S/C21H31N3O7/c1-13 (25)31-20-17(23-11-18(20) 26)10-14-5-7-15(8-6-14)30 -12-19(27)24-16(21(28)29) 4-2-3-9-22/h5-8,16-18,20, 23,26H,2-4,9-12,22H2,1H3, (H,24,27)(H,28,29)/t16-,1 7+,18-,20-/m0/s1; IZMYQNBWNCVEHB-DMUMMCEESA-N |
CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2) OCC(=O)N[C@@H](CCCCN)C(=O)O)O; CC(=O)OC1 C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O) O; CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC( =O)N[CH](CCCCN)C(O)=O)cc2; CC(=O)O[C@@H] 1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H] (CCCCN)C(O)=O)cc2 |
(2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
| 15940 |  A1H4G CHEMBL5562117 |
2 | C24 H25 Cl N8 | InChI=1S/C24H25ClN8/c1-15 -17(13-32-6-4-26-5-7-32)8 -22-24(30-15)19(11-27-22) 18-2-3-21-20(23(18)25)14- 33(31-21)12-16-9-28-29-10 -16/h2-3,8-11,14,26-27H,4 -7,12-13H2,1H3,(H,28,29); BQVYWLIGMKFZMH-UHFFFAOYSA-N |
Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4 )Cc5c[nH]nc5)CN6CCNCC6; Cc1nc2c([nH]cc2c 3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6 |
3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine |
| 15941 |  A1H4H CHEMBL5559966 |
2 | C21 H22 Cl N7 | InChI=1S/C21H22ClN7/c1-28 -10-16-17(27-28)5-4-14(19 (16)22)15-8-25-21-20(15)2 4-9-18(26-21)29-12-2-3-13 (29)7-11(23)6-12/h4-5,8-1 3H,2-3,6-7,23H2,1H3,(H,25 ,26)/t11-,12+,13-; XRNTZAQBJAFMBB-CLLJXQQHSA-N |
Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5 [C@@H]6CC[C@H]5C[C@@H](N)C6; Cn1cc2c(n1) ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5C6CCC5CC(C6 )N; Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n 4)N5[C@@H]6CC[C@H]5CC(C6)N; Cn1cc2c(Cl)c (ccc2n1)c3c[nH]c4nc(cnc34)N5[CH]6CC[CH]5 C[CH](N)C6 |
(1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine |
| 15942 |  A1H4I CHEMBL3605925 |
2 | C9 H10 N2 O2 S | InChI=1S/C9H10N2O2S/c1-14 (12,13)11-8-4-2-3-7-5-6-1 0-9(7)8/h2-6,10-11H,1H3; MEWQFKSUHJZGCA-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc2c1[nH]cc2; C[S](=O)(=O )Nc1cccc2cc[nH]c12 |
N-(1H-indol-7-yl)methanesulfonamide |
| 15943 |  A1H4J CHEMBL1549024 |
2 | C9 H7 Cl N2 | InChI=1S/C9H7ClN2/c10-8-3 -1-7(2-4-8)9-5-6-11-12-9/ h1-6H,(H,11,12); HLCXWJKNVWWWOF-UHFFFAOYSA-N |
Clc1ccc(cc1)c2cc[nH]n2; c1cc(ccc1c2cc[nH ]n2)Cl |
3-(4-chlorophenyl)-1H-pyrazole |
| 15944 |  A1H4K |
2 | C13 H11 N5 O | InChI=1S/C13H11N5O/c14-9- 3-5-16-10-6-11(18-12(9)10 )13(19)17-8-2-1-4-15-7-8/ h1-5,7H,6H2,(H2,14,16)(H, 17,19); WZTIBBQJLYUYSO-UHFFFAOYSA-N |
c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N; Nc1cc nc2CC(=Nc12)C(=O)Nc3cccnc3 |
7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide |
| 15945 |  A1H4L CHEMBL5563578 |
2 | C7 H7 N3 | InChI=1S/C7H7N3/c8-7-2-1- 5-6(10-7)3-4-9-5/h1-4,9H, (H2,8,10); NOEYQOAKBMZXFX-UHFFFAOYSA-N |
Nc1ccc2[nH]ccc2n1; c1cc(nc2c1[nH]cc2)N | 1H-pyrrolo[3,2-b]pyridin-5-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 15946 |  A1H4M CHEMBL5558541 |
2 | C7 H7 N3 | InChI=1S/C7H7N3/c8-5-1-3- 9-6-2-4-10-7(5)6/h1-4,10H ,(H2,8,9); MNDKWHJWSWYUKL-UHFFFAOYSA-N |
Nc1ccnc2cc[nH]c12; c1c[nH]c2c1nccc2N | 1H-pyrrolo[3,2-b]pyridin-7-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 15947 |  A1H4N CHEMBL5561658 |
2 | C4 H3 Cl2 N3 | InChI=1S/C4H3Cl2N3/c5-2-1 -8-4(7)3(6)9-2/h1H,(H2,7, 8); AMRVETKYGCRGPJ-UHFFFAOYSA-N |
Nc1ncc(Cl)nc1Cl; c1c(nc(c(n1)N)Cl)Cl | 3,5-bis(chloranyl)pyrazin-2-amine; HYDROXYETHYLAMINE BACE INHIBITOR |
| 15948 |  A1H4O CHEMBL5562470 |
2 | C19 H20 Cl2 N4 | InChI=1S/C19H20Cl2N4/c1-1 9(22)5-7-25(8-6-19)12-9-1 6-18(24-10-12)14(11-23-16 )13-3-2-4-15(20)17(13)21/ h2-4,9-11,23H,5-8,22H2,1H 3; SNJYYFZIOCXQLC-UHFFFAOYSA-N |
CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c 4Cl)c2; CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cc cc(c4Cl)Cl)nc2)N |
1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine |
| 15949 |  A1H4P CHEMBL5559566 |
2 | C13 H10 N2 | InChI=1S/C13H10N2/c1-2-5- 10(6-3-1)11-9-15-12-7-4-8 -14-13(11)12/h1-9,15H; DXJFWRGMIGRYFA-UHFFFAOYSA-N |
c1ccc(cc1)c2c[nH]c3c2nccc3; [nH]1cc(c2cc ccc2)c3ncccc13 |
3-phenyl-1H-pyrrolo[3,2-b]pyridine |
| 15950 |  A1H4Q CHEMBL5557660 |
2 | C18 H19 Cl N4 O2 S | InChI=1S/C18H19ClN4O2S/c1 -22-11-16(19)15-3-2-4-17( 18(15)22)21-26(24,25)23-9 -13-6-5-12(8-20)7-14(13)1 0-23/h2-7,11,21H,8-10,20H 2,1H3; SYYJMVYSNRQKME-UHFFFAOYSA-N |
Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C 3)CN)Cl; Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3C c4ccc(CN)cc4C3)c12 |
5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide |
| 15951 |  A1H4R CHEMBL5562162 |
2 | C16 H15 Cl2 N3 | InChI=1S/C16H15Cl2N3/c17- 13-5-1-4-11(15(13)18)12-9 -20-14-7-10(3-2-6-19)8-21 -16(12)14/h1,4-5,7-9,20H, 2-3,6,19H2; KUEONYYDILYQIB-UHFFFAOYSA-N |
NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1; c1 cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN |
3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine |
| 15952 |  A1H4S CHEMBL5561182 |
2 | C19 H20 Cl2 N4 | InChI=1S/C19H20Cl2N4/c1-1 2-13(11-25-7-5-22-6-8-25) 9-17-19(24-12)15(10-23-17 )14-3-2-4-16(20)18(14)21/ h2-4,9-10,22-23H,5-8,11H2 ,1H3; SSRQTWWMQTYMFK-UHFFFAOYSA-N |
Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4 CCNCC4; Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc 1CN4CCNCC4 |
3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine |
| 15953 |  A1H4T CHEMBL5563594 |
2 | C20 H20 Cl2 N4 | InChI=1S/C20H20Cl2N4/c21- 17-3-1-2-15(19(17)22)16-1 0-24-18-8-14(9-25-20(16)1 8)26-12-4-5-13(26)7-11(23 )6-12/h1-3,8-13,24H,4-7,2 3H2/t11-,12-,13+; MILWHDOMDJSFNB-XYYAHUGASA-N |
c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5 CCC4CC(C5)N; N[CH]1C[CH]2CC[CH](C1)N2c3c nc4c([nH]cc4c5cccc(Cl)c5Cl)c3; N[C@H]1C[ C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc (Cl)c5Cl)c3; c1cc(c(c(c1)Cl)Cl)c2c[nH]c3 c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N |
(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine |
| 15954 |  A1H4U |
2 | C27 H21 F3 N6 O | InChI=1S/C27H21F3N6O/c1-1 7-2-4-20(10-19(17)5-3-18- 14-32-26(33-15-18)35-22-6 -7-22)25(37)34-23-11-21(2 7(28,29)30)12-24(13-23)36 -9-8-31-16-36/h2,4,8-16,2 2H,6-7H2,1H3,(H,34,37)(H, 32,33,35); DHNAWOULRSDMRU-UHFFFAOYSA-N |
Cc1ccc(cc1C#Cc2cnc(NC3CC3)nc2)C(=O)Nc4cc (cc(c4)C(F)(F)F)n5ccnc5; Cc1ccc(cc1C#Cc2 cnc(nc2)NC3CC3)C(=O)Nc4cc(cc(c4)n5ccnc5) C(F)(F)F |
3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-~{N}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-benzamide |
| 15955 |  A1H4V |
4 | C13 H19 N2 O7 P S | InChI=1S/C13H19N2O7PS/c1- 6-9(16)8(7(4-14-6)5-22-23 (19,20)21)11-15-10(12(17) 18)13(2,3)24-11/h4,10-11, 15-16H,5H2,1-3H3,(H,17,18 )(H2,19,20,21)/t10-,11-/m 1/s1; YADZKSQVDLLMOU-GHMZBOCLSA-N |
Cc1ncc(CO[P](O)(O)=O)c([C@@H]2N[C@H](C(O )=O)C(C)(C)S2)c1O; Cc1c(c(c(cn1)COP(=O)( O)O)C2NC(C(S2)(C)C)C(=O)O)O; Cc1c(c(c(cn 1)COP(=O)(O)O)[C@@H]2N[C@@H](C(S2)(C)C)C (=O)O)O; Cc1ncc(CO[P](O)(O)=O)c([CH]2N[C H](C(O)=O)C(C)(C)S2)c1O |
(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid |
| 15956 |  A1H4W |
2 | C17 H19 N O5 | InChI=1S/C17H19NO5/c19-11 -4-5-14-12(8-11)13(20)9-1 5(23-14)16(21)18-10-17(22 )6-2-1-3-7-17/h4-5,8-9,19 ,22H,1-3,6-7,10H2,(H,18,2 1); LEGRYHJSBGMPHH-UHFFFAOYSA-N |
c1cc2c(cc1O)C(=O)C=C(O2)C(=O)NCC3(CCCCC3 )O; Oc1ccc2OC(=CC(=O)c2c1)C(=O)NCC3(O)CC CCC3 |
6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide |
| 15957 |  A1H4X |
2 | C14 H15 F3 N4 | InChI=1S/C14H15F3N4/c1-6- 19-12-8(14(18)20-6)9(15)1 0(16)13(11(12)17)21-7-4-2 -3-5-7/h7,21H,2-5H2,1H3,( H2,18,19,20); HQXRSISDOUCDLI-UHFFFAOYSA-N |
Cc1nc(N)c2c(F)c(F)c(NC3CCCC3)c(F)c2n1; C c1nc2c(c(c(c(c2F)NC3CCCC3)F)F)c(n1)N |
~{N}7-cyclopentyl-5,6,8-tris(fluoranyl)-2-methyl-quinazoline-4,7-diamine |
| 15958 |  A1H4Y |
1 | C28 H37 N5 O | InChI=1S/C28H37N5O/c1-3-4 -6-11-20-14-15-23-22(18-2 0)24(21-12-7-5-8-13-21)25 (27-30-32-33-31-27)26(29- 23)28(19-34-2)16-9-10-17- 28/h5,7-8,12-13,20H,3-4,6 ,9-11,14-19H2,1-2H3,(H,30 ,31,32,33)/t20-/m0/s1; OGYHUAQNUJEKHA-FQEVSTJZSA-N |
CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH ]nnn4)c5ccccc5)C1; CCCCC[CH]1CCc2nc(c(c3 [nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC; C CCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4c cccc4)C5(CCCC5)COC; CCCCC[C@H]1CCc2c(c(c (c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C 1 |
(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline |
| 15959 |  A1H50 |
6 | C10 H17 N3 O7 S | InChI=1S/C10H17N3O7S/c1-2 -21(16,17)19-5-7-8(14)9(1 5)10(20-7)18-4-6-3-11-13- 12-6/h3,7-10,14-15H,2,4-5 H2,1H3,(H,11,12,13)/t7-,8 -,9-,10+/m1/s1; MKGDPUOOZXDTHC-KYXWUPHJSA-N |
CCS(=O)(=O)OCC1C(C(C(O1)OCc2c[nH]nn2)O)O ; CCS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H]( O1)OCc2c[nH]nn2)O)O; CC[S](=O)(=O)OC[CH] 1O[CH](OCc2c[nH]nn2)[CH](O)[CH]1O; CC[S] (=O)(=O)OC[C@H]1O[C@H](OCc2c[nH]nn2)[C@H ](O)[C@@H]1O |
[(2~{R},3~{S},4~{R},5~{S})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate |
| 15960 |  A1H51 |
1 | C20 H35 N3 O3 | InChI=1S/C20H35N3O3/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -19(24)23-18(20(25)26)14- 17-15-21-16-22-17/h15-16, 18H,2-14H2,1H3,(H,21,22)( H,23,24)(H,25,26)/t18-/m0 /s1; OFYZXDHFDCJNGQ-SFHVURJKSA-N |
CCCCCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)O; CCCCCCCCCCCCCC(=O)N[CH](Cc1[nH]cnc1)C(O )=O; CCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH ]1)C(=O)O; CCCCCCCCCCCCCC(=O)N[C@@H](Cc1 [nH]cnc1)C(O)=O |
(2~{S})-3-(1~{H}-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid |
| 15961 |  A1H52 |
3 | C20 H38 O4 | InChI=1S/C20H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-20(23)24-18-19(22 )17-21/h10-11,19,21-22H,2 -9,12-18H2,1H3/b11-10+/t1 9-/m1/s1; XTALOCBNHVPVKU-GNISGLHKSA-N |
CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)CO; CC CCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCCCC =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C CCCCC(=O)OC[C@@H](CO)O |
7.10 monoacylglycerol (R-form); [(2R)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate |
| 15962 |  A1H53 |
3 | C13 H15 B N2 O4 S | InChI=1S/C13H15BN2O4S/c15 -21(19,20)13-7-5-12(6-8-1 3)16-9-10-1-3-11(4-2-10)1 4(17)18/h1-8,16-18H,9H2,( H2,15,19,20); SWSJCBDUGXEGLI-UHFFFAOYSA-N |
B(c1ccc(cc1)CNc2ccc(cc2)S(=O)(=O)N)(O)O; N[S](=O)(=O)c1ccc(NCc2ccc(cc2)B(O)O)cc1 |
[4-[[(4-sulfamoylphenyl)amino]methyl]phenyl]boronic acid |
| 15963 |  A1H55 |
1 | C24 H24 Cl2 N4 O5 S2 | InChI=1S/C24H24Cl2N4O5S2/ c1-36(32,33)28-21-4-2-3-1 7(13-21)24(31)27-20-5-7-2 3(8-6-20)37(34,35)30-11-9 -29(10-12-30)22-15-18(25) 14-19(26)16-22/h2-8,13-16 ,28H,9-12H2,1H3,(H,27,31); MDKRLDWZVFMEJO-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(= O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl; C[S](= O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O) (=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4 |
~{N}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide |
| 15964 |  A1H56 CHEMBL5566141 |
6 | C34 H41 N7 O5 S | InChI=1S/C34H41N7O5S/c1-2 3-27(28-8-5-10-30(24(28)2 )41-34(44)32-14-12-26(22- 38-32)20-36-17-18-42)7-4- 9-29(23)40-33(43)31-13-11 -25(21-37-31)19-35-15-6-1 6-39-47(3,45)46/h4-5,7-14 ,21-22,35-36,39,42H,6,15- 20H2,1-3H3,(H,40,43)(H,41 ,44); DLMVYWVXLURSSE-UHFFFAOYSA-N |
Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(N C(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C; C c1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O) C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO |
~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide |
| 15965 |  A1H57 CHEMBL404 DB01606 |
1 | C10 H12 N4 O5 S | InChI=1S/C10H12N4O5S/c1-1 0(5-13-3-2-11-12-13)8(9(1 6)17)14-6(15)4-7(14)20(10 ,18)19/h2-3,7-8H,4-5H2,1H 3,(H,16,17)/t7-,8+,10+/m1 /s1; LPQZKKCYTLCDGQ-WEDXCCLWSA-N |
C[C]1(Cn2ccnn2)[CH](N3[CH](CC3=O)[S]1(=O )=O)C(O)=O; CC1(C(N2C(S1(=O)=O)CC2=O)C(= O)O)Cn3ccnn3; C[C@@]1([C@@H](N2[C@H](S1( =O)=O)CC2=O)C(=O)O)Cn3ccnn3; C[C@]1(Cn2c cnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C( O)=O |
tazobactam (2S,3S,5R) |
| 15966 |  A1H58 |
0 | C6 H9 Cl N2 Pt | InChI=1S/C6H7N.ClH.H2N.Pt /c1-6-4-2-3-5-7-6;;;/h2-5 H,1H3;1H;1H2;/q;;-1;+3/p- 1; KEWSNKIMJGSGCF-UHFFFAOYSA-M |
Cc1cccc[n+]1[Pt](N)Cl | azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum |
| 15967 |  A1H59 |
0 | C35 H40 N8 O4 | InChI=1S/C35H40N8O4/c1-37 -34(46)30(16-23-9-12-38-1 3-10-23)42-32(44)19-26(18 -25-21-40-29-8-3-2-7-28(2 5)29)41-35(47)31(15-22-5- 4-6-22)43-33(45)24-11-14- 39-27(17-24)20-36/h2-3,7- 14,17,20-22,26,30-31,36,4 0H,4-6,15-16,18-19H2,1H3, (H,37,46)(H,41,47)(H,42,4 4)(H,43,45)/b36-20+/t26-, 30-,31+/m1/s1; KCCWCWUQHKVLNC-PXUHEYRQSA-N |
CNC(=O)[CH](Cc1ccncc1)NC(=O)C[CH](Cc2c[n H]c3ccccc23)NC(=O)[CH](CC4CCC4)NC(=O)c5c cnc(C=N)c5; CNC(=O)[C@@H](Cc1ccncc1)NC(= O)C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]( CC4CCC4)NC(=O)c5ccnc(C=N)c5; CNC(=O)C(Cc 1ccncc1)NC(=O)CC(Cc2c[nH]c3c2cccc3)NC(=O )C(CC4CCC4)NC(=O)c5ccnc(c5)C=N; [H]/N=C/ c1cc(ccn1)C(=O)N[C@@H](CC2CCC2)C(=O)N[C@ H](Cc3c[nH]c4c3cccc4)CC(=O)N[C@H](Cc5ccn cc5)C(=O)NC |
~{N}-[(2~{S})-3-cyclobutyl-1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-(iminomethyl)pyridine-4-carboxamide |
| 15968 |  A1H5A |
1 | C22 H27 F3 N6 O4 | InChI=1S/C22H27F3N6O4/c1- 22(2,3)31-8-12(26-29-31)7 -16-21(34-4)19(20(33)17(1 0-32)35-16)30-9-15(27-28- 30)11-5-13(23)18(25)14(24 )6-11/h5-6,8-9,16-17,19-2 1,32-33H,7,10H2,1-4H3/t16 -,17-,19+,20+,21+/m1/s1; ZPKMHNWTYSMRDV-XPSJOHQASA-N |
CC(C)(C)n1cc(nn1)CC2C(C(C(C(O2)CO)O)n3cc (nn3)c4cc(c(c(c4)F)F)F)OC; CO[CH]1[CH](C c2cn(nn2)C(C)(C)C)O[CH](CO)[CH](O)[CH]1n 3cc(nn3)c4cc(F)c(F)c(F)c4; CC(C)(C)n1cc( nn1)C[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2) CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC; CO[C @H]1[C@@H](Cc2cn(nn2)C(C)(C)C)O[C@H](CO) [C@H](O)[C@@H]1n3cc(nn3)c4cc(F)c(F)c(F)c 4 |
(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| 15969 |  A1H5B |
2 | C15 H8 F3 N3 O3 | InChI=1S/C15H8F3N3O3/c16- 15(17,18)9-6-4-8(5-7-9)13 -19-12-10(14(22)20-13)2-1 -3-11(12)21(23)24/h1-7H,( H,19,20,22); DHHGYJRESXDLIW-UHFFFAOYSA-N |
c1cc2c(c(c1)[N+](=O)[O-])N=C(NC2=O)c3ccc (cc3)C(F)(F)F; [O-][N+](=O)c1cccc2C(=O)N C(=Nc12)c3ccc(cc3)C(F)(F)F |
8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one |
| 15970 |  A1H5C CHEMBL1179735 |
2 | C14 H19 N4 | InChI=1S/C14H19N4/c1-3-6- 13-16-9-12(14(15)17-13)10 -18-8-5-4-7-11(18)2/h4-5, 7-9H,3,6,10H2,1-2H3,(H2,1 5,16,17)/q+1; IPZFPROOBOUEIG-UHFFFAOYSA-N |
CCCc1ncc(c(n1)N)C[n+]2ccccc2C; CCCc1ncc( C[n+]2ccccc2C)c(N)n1 |
Amprolium; 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine |
| 15971 |  A1H5D CHEMBL4799846 |
1 | C18 H26 Cl N3 O | InChI=1S/C18H26ClN3O/c1-3 -22(11-12-23)10-4-5-14(2) 21-17-8-9-20-18-13-15(19) 6-7-16(17)18/h6-9,13-14,2 3H,3-5,10-12H2,1-2H3,(H,2 0,21)/t14-/m1/s1; XXSMGPRMXLTPCZ-CQSZACIVSA-N |
CCN(CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl)CCO; CCN(CCO)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12; CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO; CCN( CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 |
Hydroxychloroquine; 2-[[(4~{R})-4-[(7-chloranylquinolin-4-yl)amino]pentyl]-ethyl-amino]ethanol |
| 15972 |  A1H5E |
1 | C14 H28 O8 S | InChI=1S/C14H28O8S/c1-2-3 -4-5-6-7-8-21-14-13(17)12 (16)11(15)10(22-14)9-23(1 8,19)20/h10-17H,2-9H2,1H3 ,(H,18,19,20)/t10-,11-,12 +,13-,14+/m1/s1; MGTVINCFAITWEK-RGDJUOJXSA-N |
CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O; CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@ H](O1)CS(=O)(=O)O)O)O)O; CCCCCCCCO[C@H]1 O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C @H]1O; CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O )[CH](O)[CH](O)[CH]1O |
[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
| 15973 |  A1H5F |
1 | C15 H15 Cl F4 N2 O4 S | InChI=1S/C15H15ClF4N2O4S/ c16-6-13(23)21-7-14(8-21) 9-22(3-4-26-14)27(24,25)1 0-1-2-11(12(17)5-10)15(18 ,19)20/h1-2,5H,3-4,6-9H2; ZXALZVBAWGGXDI-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O )CCl)F)C(F)(F)F; Fc1cc(ccc1C(F)(F)F)[S]( =O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2 |
2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone |
| 15974 |  A1H5G CHEMBL4522276 |
1 | C22 H26 N4 O3 S | InChI=1S/C22H26N4O3S/c1-1 4(2)13-30(28,29)23-12-15- 4-3-5-17(10-15)18-8-9-19- 20(11-18)25-26-21(19)24-2 2(27)16-6-7-16/h3-5,8-11, 14,16,23H,6-7,12-13H2,1-2 H3,(H2,24,25,26,27); IIKPYJZUOZRTIB-UHFFFAOYSA-N |
CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[n H]nc3NC(=O)C4CC4; CC(C)C[S](=O)(=O)NCc1c ccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2 |
~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide |
| 15975 |  A1H5I |
4 | C19 H17 F4 N O2 | InChI=1S/C19H17F4NO2/c1-2 -18(25)24-8-7-12-3-4-14(9 -13(12)11-24)26-15-5-6-16 (17(20)10-15)19(21,22)23/ h3-6,9-10H,2,7-8,11H2,1H3; DTKJDFBXPMKXOJ-UHFFFAOYSA-N |
CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F )(F)F; CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C( F)(F)F)cc2C1 |
1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one |
| 15976 |  A1H5J |
2 | C22 H22 F3 N3 O5 S2 | InChI=1S/C22H22F3N3O5S2/c 1-2-34(30,31)28-10-9-14-1 1-15(4-8-20(14)28)21(29)2 6-13-16-3-5-17(12-19(16)2 2(23,24)25)27-35(32,33)18 -6-7-18/h3-5,8-12,18,27H, 2,6-7,13H2,1H3,(H,26,29); VXKRJNXILRHMQS-UHFFFAOYSA-N |
CC[S](=O)(=O)n1ccc2cc(ccc12)C(=O)NCc3ccc (N[S](=O)(=O)C4CC4)cc3C(F)(F)F; CCS(=O)( =O)n1ccc2c1ccc(c2)C(=O)NCc3ccc(cc3C(F)(F )F)NS(=O)(=O)C4CC4 |
~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonyl-indole-5-carboxamide |
| 15977 |  A1H5L |
2 | C46 H53 F3 N6 O14 | InChI=1S/C46H53F3N6O14/c4 7-46(48,49)69-34-14-8-31( 9-15-34)53-45(62)52-30-6- 12-33(13-7-30)68-32-10-4- 29(5-11-32)41(58)51-19-21 -64-23-25-66-27-26-65-24- 22-63-20-18-50-39(57)28-6 7-37-3-1-2-35-40(37)44(61 )55(43(35)60)36-16-17-38( 56)54-42(36)59/h1-5,8-11, 14-15,30,33,36H,6-7,12-13 ,16-28H2,(H,50,57)(H,51,5 8)(H2,52,53,62)(H,54,56,5 9)/t30-,33-,36?; STGMSTZSBJPAMZ-YRLQYNNYSA-N |
c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOCCNC(=O) c3ccc(cc3)OC4CCC(CC4)NC(=O)Nc5ccc(cc5)OC (F)(F)F)C(=O)N(C2=O)C6CCC(=O)NC6=O; FC(F )(F)Oc1ccc(NC(=O)N[CH]2CC[CH](CC2)Oc3ccc (cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5 C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1; FC(F )(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc3 ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cc cc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1 |
~{N}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide |
| 15978 |  A1H5M |
2 | C48 H45 F4 N9 O10 S | InChI=1S/C48H45F4N9O10S/c 49-33-4-1-3-29(21-33)26-5 9-15-14-30-22-31(7-11-40( 30)59)44(64)53-25-32-6-8- 35(24-39(32)48(50,51)52)5 7-72(68,69)20-2-5-36-27-6 0(58-56-36)16-17-70-18-19 -71-28-43(63)54-34-9-10-3 7-38(23-34)47(67)61(46(37 )66)41-12-13-42(62)55-45( 41)65/h1,3-4,6-11,14-15,2 1-24,27,41,57H,2,5,12-13, 16-20,25-26,28H2,(H,53,64 )(H,54,63)(H,55,62,65); LLKXZXOMWQVKAU-UHFFFAOYSA-N |
Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S ](=O)(=O)CCCc5cn(CCOCCOCC(=O)Nc6ccc7C(=O )N(C8CCC(=O)NC8=O)C(=O)c7c6)nn5)cc4C(F)( F)F)c1; c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(= O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)CCCc5cn( nn5)CCOCCOCC(=O)Nc6ccc7c(c6)C(=O)N(C7=O) C8CCC(=O)NC8=O |
~{N}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide |
| 15979 |  A1H5N |
0 | C14 H20 N2 O3 | InChI=1S/C14H20N2O3/c15-1 2(14(18)19)8-4-5-9-16-13( 10-17)11-6-2-1-3-7-11/h1- 3,6-7,12,17H,4-5,8-10,15H 2,(H,18,19)/b16-13-/t12-/ m0/s1; SASXLASNAWAAOC-OFEBGVABSA-N |
N[CH](CCCCN=C(CO)c1ccccc1)C(O)=O; c1ccc( cc1)C(=NCCCCC(C(=O)O)N)CO; c1ccc(cc1)/C( =N\CCCC[C@@H](C(=O)O)N)/CO; N[C@@H](CCCC N=C(CO)c1ccccc1)C(O)=O |
2-Imino-2-phenylethanol-lysine; (2S)-2-azanyl-6-[(E)-(2-oxidanyl-1-phenyl-ethylidene)amino]hexanoic acid |
| 15980 |  A1H5P |
1 | C25 H26 Cl2 N4 O5 S2 | InChI=1S/C25H26Cl2N4O5S2/ c1-29(37(2,33)34)24-6-4-3 -5-23(24)25(32)28-20-7-9- 22(10-8-20)38(35,36)31-13 -11-30(12-14-31)21-16-18( 26)15-19(27)17-21/h3-10,1 5-17H,11-14H2,1-2H3,(H,28 ,32); TYKCMUORLPNJOQ-UHFFFAOYSA-N |
CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC N(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C; CN(c1 ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(C C3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O |
N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
| 15981 |  A1H5Q |
1 | C22 H21 N7 O2 S | InChI=1S/C22H21N7O2S/c1-3 1-21-5-3-16-22(26-21)18(7 -9-24-16)29-12-15(27-28-2 9)6-8-23-11-14-2-4-19-17( 10-14)25-20(30)13-32-19/h 2-5,7,9-10,12,23H,6,8,11, 13H2,1H3,(H,25,30); IFTKOVLUZDBNBQ-UHFFFAOYSA-N |
COc1ccc2c(n1)c(ccn2)n3cc(nn3)CCNCc4ccc5c (c4)NC(=O)CS5; COc1ccc2nccc(n3cc(CCNCc4c cc5SCC(=O)Nc5c4)nn3)c2n1 |
6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one |
| 15982 |  A1H5R |
2 | C16 H18 N4 | InChI=1S/C16H18N4/c1-4-12 -7-5-6-8-14(12)20(3)16-9- 15-13(10-17-16)18-11-19(1 5)2/h5-11H,4H2,1-3H3; LTPPDHRPLXVHMT-UHFFFAOYSA-N |
CCc1ccccc1N(C)c2cc3n(C)cnc3cn2; CCc1cccc c1N(C)c2cc3c(cn2)ncn3C |
~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine |
| 15983 |  A1H5T |
0 | C12 H22 O3 | InChI=1S/C12H22O3/c1-2-3- 4-5-6-7-8-9-11(13)10-12(1 4)15/h7-8,11,13H,2-6,9-10 H2,1H3,(H,14,15)/b8-7-/t1 1-/m1/s1; GZUALOWLHSCENG-SKVAFPRGSA-N |
CCCCCCC=CCC(CC(=O)O)O; CCCCCC/C=C\C[C@H] (CC(=O)O)O; CCCCCC\C=C/C[C@@H](O)CC(O)=O ; CCCCCCC=CC[CH](O)CC(O)=O |
(~{Z},3~{R})-3-oxidanyldodec-5-enoic acid |
| 15984 |  A1H5U |
1 | C32 H33 Cl F2 N6 O4 | InChI=1S/C32H33ClF2N6O4/c 1-6-24(42)39-14-18(5)40(1 5-17(39)4)30-19-13-20(33) 27-25-21(34)7-8-22(35)29( 25)45-12-11-44-23-9-10-36 -26(16(2)3)28(23)41(31(19 )37-27)32(43)38-30/h7-10, 13,16-18H,6,11-12,14-15H2 ,1-5H3/t17-,18+/m1/s1; ZCLGGAMHRVYGDO-MSOLQXFVSA-N |
CCC(=O)N1CC(N(CC1C)C2=NC(=O)N3c4c(ccnc4C (C)C)OCCOc5c(ccc(c5-c6c(cc2c3n6)Cl)F)F)C ; CCC(=O)N1C[C@@H](N(C[C@H]1C)C2=NC(=O)N 3c4c(ccnc4C(C)C)OCCOc5c(ccc(c5-c6c(cc2c3 n6)Cl)F)F)C; CCC(=O)N1C[C@H](C)N(C[C@H]1 C)C2=NC(=O)[N@@]3c4nc(c(Cl)cc24)c5c(F)cc c(F)c5OCCOc6ccnc(C(C)C)c36; CCC(=O)N1C[C H](C)N(C[CH]1C)C2=NC(=O)[N]3c4nc(c(Cl)cc 24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36 |
(5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one; HYDROXYETHYLAMINE BACE INHIBITOR |
| 15985 |  A1H5V CHEMBL5203675 |
6 | C29 H34 Cl F N4 O5 | InChI=1S/C29H34ClFN4O5/c1 -5-40-24-14-21(31)20(30)1 3-19(24)27(37)32-17-29(2, 3)15-25(36)33-26-23(16-39 -4)34-12-8-10-18-9-6-7-11 -22(18)35(34)28(26)38/h6- 7,9,11,13-14H,5,8,10,12,1 5-17H2,1-4H3,(H,32,37)(H, 33,36); VYCOZEBCSAQCES-UHFFFAOYSA-N |
CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC 2=C(COC)N3CCCc4ccccc4N3C2=O; CCOc1cc(c(c c1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc 4N3C2=O)COC)Cl)F |
5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide |
| 15986 |  A1H5W |
0 | C3 H7 N4 O2 | InChI=1S/C3H6N4O2/c4-2(3( 8)9)1-6-7-5/h2,5H,1,4H2/p +1/t2-/m0/s1; FQEASCHWQKEETD-REOHCLBHSA-O |
C([C@@H](C(=O)O)N)N=[N+]=N; N[C@@H](CN=[ N+]=N)C(O)=O; C(C(C(=O)O)N)N=[N+]=N; N[C H](CN=[N+]=N)C(O)=O |
3-azido-L-alanine |
| 15987 |  A1H5X |
1 | C17 H24 N4 O6 | InChI=1S/C17H24N4O6/c18-6 -11(23)9-26-17-14(16(25)1 5(24)13(8-22)27-17)21-7-1 2(19-20-21)10-4-2-1-3-5-1 0/h1-5,7,11,13-17,22-25H, 6,8-9,18H2/t11-,13+,14-,1 5+,16+,17-/m0/s1; KSCFACOHPRFOGC-RLKGDUNQSA-N |
c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC(CN)O)C O)O)O; NC[CH](O)CO[CH]1O[CH](CO)[CH](O)[ CH](O)[CH]1n2cc(nn2)c3ccccc3; NC[C@H](O) CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H ]1n2cc(nn2)c3ccccc3; c1ccc(cc1)c2cn(nn2) [C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@H] (CN)O)CO)O)O |
(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-3-azanyl-2-oxidanyl-propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol |
| 15988 |  A1H5Y |
6 | C17 H23 N3 O7 | InChI=1S/C17H23N3O7/c21-7 -11(23)9-26-17-14(16(25)1 5(24)13(8-22)27-17)20-6-1 2(18-19-20)10-4-2-1-3-5-1 0/h1-6,11,13-17,21-25H,7- 9H2/t11-,13+,14-,15+,16+, 17-/m0/s1; GSGMTGQMFKHBQW-RLKGDUNQSA-N |
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@ H](O)[C@@H]1n2cc(nn2)c3ccccc3; c1ccc(cc1 )c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@ H]3OC[C@H](CO)O)CO)O)O; OC[CH](O)CO[CH]1 O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3c cccc3; c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC (CO)O)CO)O)O |
(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2,3-bis(oxidanyl)propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol |
| 15989 |  A1H5Z |
1 | C20 H28 N4 O5 | InChI=1S/C20H28N4O5/c25-1 1-16-18(26)19(27)17(20(29 -16)28-12-13-5-4-8-21-9-1 3)24-10-15(22-23-24)14-6- 2-1-3-7-14/h1-3,6-7,10,13 ,16-21,25-27H,4-5,8-9,11- 12H2/t13-,16+,17-,18+,19+ ,20-/m0/s1; BVKZSDJZCOLQAY-USRVPUAWSA-N |
c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC4CCCNC4 )CO)O)O; OC[C@H]1O[C@H](OC[C@H]2CCCNC2)[ C@H]([C@@H](O)[C@@H]1O)n3cc(nn3)c4ccccc4 ; c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H]( [C@H](O[C@@H]3OC[C@H]4CCCNC4)CO)O)O; OC[ CH]1O[CH](OC[CH]2CCCNC2)[CH]([CH](O)[CH] 1O)n3cc(nn3)c4ccccc4 |
(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)-6-[[(3~{S})-piperidin-3-yl]methoxy]oxane-3,4-diol |
| 15990 |  A1H60 |
2 | C17 H15 N5 O S | InChI=1S/C17H15N5OS/c23-1 6(13-9-22(20-19-13)12-4-2 -1-3-5-12)15-17(11-6-7-11 )24-14-8-18-10-21(14)15/h 1-5,8-11,16,23H,6-7H2/t16 -/m0/s1; UKUAOOUOSBGLGI-INIZCTEOSA-N |
c1ccc(cc1)n2cc(nn2)C(c3c(sc4n3cnc4)C5CC5 )O; c1ccc(cc1)n2cc(nn2)[C@@H](c3c(sc4n3c nc4)C5CC5)O; O[CH](c1cn(nn1)c2ccccc2)c3n 4cncc4sc3C5CC5; O[C@@H](c1cn(nn1)c2ccccc 2)c3n4cncc4sc3C5CC5 |
(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol |
| 15991 |  A1H61 |
1 | C8 H8 N2 | InChI=1S/C8H8N2/c1-7-2-3- 8-4-9-6-10(8)5-7/h2-6H,1H 3; LOHYEHLOEQRDHI-UHFFFAOYSA-N |
Cc1ccc2cncn2c1 | 6-methylimidazo[1,5-a]pyridine |
| 15992 |  A1H62 |
1 | C33 H35 Br N8 O6 S | InChI=1S/C33H35BrN8O6S/c3 4-22-3-1-2-20(14-22)26(16 -28(43)36-5-10-47-11-7-41 -8-12-48-13-9-41)38-31(44 )29-24-19-42(6-4-25(24)39 -40-29)30-21(17-35)18-37- 32-23(30)15-27(49-32)33(4 5)46/h1-3,14-15,18,26H,4- 13,16,19H2,(H,36,43)(H,38 ,44)(H,39,40)(H,45,46)/t2 6-/m0/s1; RJANKZNKWUTXJN-SANMLTNESA-N |
OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N [CH](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c 4C3)c2c1; c1cc(cc(c1)Br)[C@H](CC(=O)NCCO CCN2CCOCC2)NC(=O)c3c4c([nH]n3)CCN(C4)c5c 6cc(sc6ncc5C#N)C(=O)O; OC(=O)c1sc2ncc(C# N)c(N3CCc4[nH]nc(C(=O)N[C@@H](CC(=O)NCCO CCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1; c1cc( cc(c1)Br)C(CC(=O)NCCOCCN2CCOCC2)NC(=O)c3 c4c([nH]n3)CCN(C4)c5c6cc(sc6ncc5C#N)C(=O )O |
4-[3-[[(1~{S})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid |
| 15993 |  A1H63 CHEMBL5095220 DB18982 |
2 | C22 H26 N6 O2 | InChI=1S/C22H26N6O2/c1-3- 16-11-19-20(26-21(16)29)1 0-15(12-24-19)14-27-6-8-2 8(9-7-27)17-4-5-18(25-13- 17)22(30)23-2/h4-5,10-13H ,3,6-9,14H2,1-2H3,(H,23,3 0)(H,26,29); WQAVGRAETZEADU-UHFFFAOYSA-N |
CCC1=Cc2c(cc(cn2)CN3CCN(CC3)c4ccc(nc4)C( =O)NC)NC1=O; CCC1=Cc2ncc(CN3CCN(CC3)c4cc c(nc4)C(=O)NC)cc2NC1=O |
5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide |
| 15994 |  A1H64 CHEMBL5095223 |
2 | C21 H22 F2 N6 O2 | InChI=1S/C21H22F2N6O2/c1- 12-20(30)27-18-14(25-12)4 -3-13(17(18)22)11-28-7-9- 29(10-8-28)16-6-5-15(21(3 1)24-2)26-19(16)23/h3-6H, 7-11H2,1-2H3,(H,24,31)(H, 27,30); WXRCLFFPZXJCLS-UHFFFAOYSA-N |
CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O )Nc4c3F)c(F)n1; CC1=Nc2ccc(c(c2NC1=O)F)C N3CCN(CC3)c4ccc(nc4F)C(=O)NC |
6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide |
| 15995 |  A1H65 |
0 | C18 H28 O2 | InChI=1S/C18H28O2/c1-4-5- 6-7-8-9-10-11-12-16-13-17 (19)14(2)15(3)18(16)20/h1 3H,4-12H2,1-3H3; APNQQQRDLMWNLM-UHFFFAOYSA-N |
CCCCCCCCCCC1=CC(=O)C(=C(C)C1=O)C; CCCCCC CCCCC1=CC(=O)C(=C(C1=O)C)C |
Decylplastoquinone; 5-decyl-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione |
| 15996 |  A1H66 CHEMBL307696 |
1 | C25 H38 O3 | InChI=1S/C25H38O3/c1-6-7- 8-9-12-24(2,3)18-14-21(27 )23-19-13-17(16-26)10-11- 20(19)25(4,5)28-22(23)15- 18/h10,14-15,19-20,26-27H ,6-9,11-13,16H2,1-5H3/t19 -,20-/m1/s1; SSQJFGMEZBFMNV-WOJBJXKFSA-N |
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H] 3C(C)(C)Oc2c1)CO; CCCCCCC(C)(C)c1cc(c2c( c1)OC(C3C2CC(=CC3)CO)(C)C)O; CCCCCCC(C)( C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO) (C)C)O; CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=C C[CH]3C(C)(C)Oc2c1)CO |
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol; D9-THC analog; HU-210 |
| 15997 |  A1H67 |
2 | C15 H16 Cl N3 O3 S2 | InChI=1S/C15H16ClN3O3S2/c 1-10-14(20)18(2)7-8-19(10 )15-13(17-9-23-15)24(21,2 2)12-6-4-3-5-11(12)16/h3- 6,9-10H,7-8H2,1-2H3/t10-/ m1/s1; ZEBFBVIHQROWLN-SNVBAGLBSA-N |
C[C@@H]1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3c cccc3Cl)C; C[C@H]1N(CCN(C)C1=O)c2scnc2[S ](=O)(=O)c3ccccc3Cl; CC1C(=O)N(CCN1c2c(n cs2)S(=O)(=O)c3ccccc3Cl)C; C[CH]1N(CCN(C )C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl |
(3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one |
| 15998 |  A1H68 |
2 | C28 H39 N3 O6 | InChI=1S/C28H39N3O6/c1-30 -17-19(16-29-30)18-37-28( 33)22-12-8-9-13-31(22)27( 32)25(20-10-6-5-7-11-20)2 1-14-23(34-2)26(36-4)24(1 5-21)35-3/h14-17,20,22,25 H,5-13,18H2,1-4H3/t22-,25 -/m0/s1; AJBBOEPXPCJPNB-DHLKQENFSA-N |
Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC )[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4 cnn(C)c4; Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2 C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 ; COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O) N3CCCC[C@H]3C(=O)OCc4cnn(C)c4 |
(1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 15999 |  A1H69 |
2 | C21 H35 N O4 S | InChI=1S/C21H35NO4S/c1-13 (23)17-6-7-18-16-5-4-14-1 2-15(26-27(22,24)25)8-10- 20(14,2)19(16)9-11-21(17, 18)3/h14-19H,4-12H2,1-3H3 ,(H2,22,24,25)/t14-,15-,1 6+,17-,18+,19+,20+,21-/m1 /s1; TULYOJHBEVGAOD-YZRLXODZSA-N |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H ]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)N) C)C; CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH] (CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O; C C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O) (=O)N)C)C; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C )O[S](N)(=O)=O |
[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| 16000 |  A1H6A CHEMBL170568 |
3 | C11 H16 O2 | InChI=1S/C11H16O2/c12-10( 13)11-4-7-1-8(5-11)3-9(2- 7)6-11/h7-9H,1-6H2,(H,12, 13)/t7-,8+,9-,11-; JIMXXGFJRDUSRO-KJZNFTALSA-N |
OC(=O)C12CC3CC(CC(C3)C1)C2; C1C2CC3CC1CC (C2)(C3)C(=O)O |
adamantane-1-carboxylic acid |