Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 12601 |  A1A77 |
2 | C12 H17 N5 O | InChI=1S/C12H17N5O/c1-16- 4-5-17(9(6-16)7-18)12-10- 2-3-13-11(10)14-8-15-12/h 2-3,8-9,18H,4-7H2,1H3,(H, 13,14,15)/t9-/m1/s1; AHSJKXMQYAVIME-SECBINFHSA-N |
CN1CCN(C(C1)CO)c2c3cc[nH]c3ncn2; CN1CCN( [C@@H](CO)C1)c2ncnc3[nH]ccc23; CN1CCN([C H](CO)C1)c2ncnc3[nH]ccc23; CN1CC(CO)N(CC 1)c1ncnc2[NH]ccc12; CN1CCN([C@H](C1)CO)c 2c3cc[nH]c3ncn2 |
[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol |
| 12602 |  A1A78 |
1 | C16 H24 N4 O | InChI=1S/C16H24N4O/c1-16( 2,3)11-5-7-20(12(8-11)9-2 1)15-13-4-6-17-14(13)18-1 0-19-15/h4,6,10-12,21H,5, 7-9H2,1-3H3,(H,17,18,19)/ t11-,12+/m1/s1; RDCYKOUDKWSIAX-NEPJUHHUSA-N |
CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[n H]ccc23; CC(C)(C)[C@@H]1CCN([C@@H](C1)CO )c2c3cc[nH]c3ncn2; CC(C)(C)C1CC(CO)N(CC1 )c1ncnc2[NH]ccc12; CC(C)(C)C1CCN(C(C1)CO )c2c3cc[nH]c3ncn2; CC(C)(C)[CH]1CCN([CH] (CO)C1)c2ncnc3[nH]ccc23 |
[(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 12603 |  A1A79 CHEMBL5763926 |
1 | C18 H18 Cl2 N4 O4 | InChI=1S/C18H18Cl2N4O4/c1 -18(27)13(26)17(24-5-4-9- 15(21)22-7-23-16(9)24)28- 14(18)12(25)8-2-3-10(19)1 1(20)6-8/h2-7,12-14,17,25 -27H,1H3,(H2,21,22,23)/t1 2-,13+,14-,17-,18+/m1/s1; NVZVVFMXEHOMQR-FOOXYVKASA-N |
C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O )c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34; CC1( C(C(OC1C(c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc 4N)O)O; Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N )ncnc32)C(O)C1(C)O; C[C@@]1([C@H]([C@@H] (O[C@@H]1[C@@H](c2ccc(c(c2)Cl)Cl)O)n3ccc 4c3ncnc4N)O)O; C[C]1(O)[CH](O)[CH](O[CH] 1[CH](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc3 4 |
7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| 12604 |  A1A7A |
2 | C15 H19 N5 O | InChI=1S/C15H19N5O/c1-8(2 )11(6-21)19-14-12-9-4-3-5 -10(16)13(9)20-15(12)18-7 -17-14/h3-5,7-8,11,21H,6, 16H2,1-2H3,(H2,17,18,19,2 0)/t11-/m0/s1; LIGDWEWCEHFSAH-NSHDSACASA-N |
CC(C)[CH](CO)Nc1ncnc2[nH]c3c(N)cccc3c12; CC(C)[C@H](CO)Nc1c2c3cccc(c3[nH]c2ncn1) N; CC(C)[C@H](CO)Nc1ncnc2[nH]c3c(N)cccc3 c12; CC(C)C(CO)Nc1c2c3cccc(c3[nH]c2ncn1) N; CC(C)C(CO)Nc1ncnc2[NH]c3c(cccc3N)c12 |
(2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol |
| 12605 |  A1A7B |
2 | C18 H15 N5 O S | InChI=1S/C18H15N5OS/c24-1 5-8-7-13(14-6-3-9-25-14)2 3(15)22-18-16-11-4-1-2-5- 12(11)21-17(16)19-10-20-1 8/h1-6,9-10,13H,7-8H2,(H2 ,19,20,21,22)/t13-/m0/s1; YHCFJVVPYQTIHS-ZDUSSCGKSA-N |
O=C1CCC(N1Nc1ncnc2[NH]c3ccccc3c21)c1cccs 1; c1ccc2c(c1)c3c([nH]2)ncnc3NN4C(CCC4=O )c5cccs5; O=C1CC[C@H](N1Nc2ncnc3[nH]c4cc ccc4c23)c5sccc5; c1ccc2c(c1)c3c([nH]2)nc nc3NN4[C@@H](CCC4=O)c5cccs5; O=C1CC[CH]( N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5 |
(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one |
| 12606 |  A1A7C |
2 | C16 H14 Cl N5 O | InChI=1S/C16H14ClN5O/c17- 11-8-18-15-14(11)16(20-9- 19-15)21-22-12(6-7-13(22) 23)10-4-2-1-3-5-10/h1-5,8 -9,12H,6-7H2,(H2,18,19,20 ,21)/t12-/m0/s1; LSAVZGNJZDIICB-LBPRGKRZSA-N |
Clc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4) c12; Clc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4 ccccc4)c12; c1ccc(cc1)C2CCC(=O)N2Nc3c4c( c[nH]c4ncn3)Cl; Clc1c[NH]c2ncnc(NN3C(=O) CCC3c3ccccc3)c12; c1ccc(cc1)[C@@H]2CCC(= O)N2Nc3c4c(c[nH]c4ncn3)Cl |
(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12607 |  A1A7D |
3 | C14 H12 Cl N5 O S | InChI=1S/C14H12ClN5OS/c15 -11-6-8-13(18-11)16-7-17- 14(8)19-20-9(3-4-12(20)21 )10-2-1-5-22-10/h1-2,5-7, 9H,3-4H2,(H2,16,17,18,19) /t9-/m0/s1; BHGXVXGTWMQGMF-VIFPVBQESA-N |
Clc1cc2c([NH]1)ncnc2NN1C(=O)CCC1c1cccs1; Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4 )c2c1; Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4s ccc4)c2c1; c1cc(sc1)C2CCC(=O)N2Nc3c4cc([ nH]c4ncn3)Cl; c1cc(sc1)[C@@H]2CCC(=O)N2N c3c4cc([nH]c4ncn3)Cl |
(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one |
| 12608 |  A1A7E |
2 | C16 H14 Cl N5 O | InChI=1S/C16H14ClN5O/c17- 13-8-11-15(20-13)18-9-19- 16(11)21-22-12(6-7-14(22) 23)10-4-2-1-3-5-10/h1-5,8 -9,12H,6-7H2,(H2,18,19,20 ,21)/t12-/m0/s1; VOCUPGRZVBABFB-LBPRGKRZSA-N |
c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4 ncn3)Cl; Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c 4ccccc4)c2c1; Clc1cc2c(ncnc2[NH]1)NN1C(= O)CCC1c1ccccc1; Clc1[nH]c2ncnc(NN3[C@@H] (CCC3=O)c4ccccc4)c2c1; c1ccc(cc1)C2CCC(= O)N2Nc3c4cc([nH]c4ncn3)Cl |
(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12609 |  A1A7F |
2 | C16 H14 Br N5 O | InChI=1S/C16H14BrN5O/c17- 13-8-11-15(20-13)18-9-19- 16(11)21-22-12(6-7-14(22) 23)10-4-2-1-3-5-10/h1-5,8 -9,12H,6-7H2,(H2,18,19,20 ,21)/t12-/m0/s1; NGJMZJBEFCUTRE-LBPRGKRZSA-N |
Brc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4 )c2c1; c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([nH] c4ncn3)Br; Brc1[nH]c2ncnc(NN3[CH](CCC3=O )c4ccccc4)c2c1; c1ccc(cc1)[C@@H]2CCC(=O) N2Nc3c4cc([nH]c4ncn3)Br; Brc1cc2c(ncnc2[ NH]1)NN1C(=O)CCC1c1ccccc1 |
(5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12610 |  A1A7G |
2 | C13 H17 N5 O | InChI=1S/C13H17N5O/c1-3-9 -6-14-12-11(9)13(16-7-15- 12)17-18-8(2)4-5-10(18)19 /h6-8H,3-5H2,1-2H3,(H2,14 ,15,16,17)/t8-/m0/s1; ALFSPPGQLQQEOC-QMMMGPOBSA-N |
CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12; CCc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12; CCc1c [nH]c2c1c(ncn2)NN3C(CCC3=O)C; CCc1c[nH]c 2ncnc(NN3[CH](C)CCC3=O)c12; CCc1c[nH]c2c 1c(ncn2)NN3[C@H](CCC3=O)C |
(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one |
| 12611 |  A1A7H |
2 | C16 H14 Br N5 O | InChI=1S/C16H14BrN5O/c17- 11-8-18-15-14(11)16(20-9- 19-15)21-22-12(6-7-13(22) 23)10-4-2-1-3-5-10/h1-5,8 -9,12H,6-7H2,(H2,18,19,20 ,21)/t12-/m0/s1; KGUSFYWHGATVLB-LBPRGKRZSA-N |
Brc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4) c12; Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4 ccccc4)c12; Brc1c[NH]c2ncnc(NN3C(=O)CCC3 c3ccccc3)c12; c1ccc(cc1)C2CCC(=O)N2Nc3c4 c(c[nH]c4ncn3)Br; c1ccc(cc1)[C@@H]2CCC(= O)N2Nc3c4c(c[nH]c4ncn3)Br |
(5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12612 |  A1A7I |
2 | C18 H19 N5 O | InChI=1S/C18H19N5O/c1-2-1 2-10-19-17-16(12)18(21-11 -20-17)22-23-14(8-9-15(23 )24)13-6-4-3-5-7-13/h3-7, 10-11,14H,2,8-9H2,1H3,(H2 ,19,20,21,22)/t14-/m0/s1; DOLBQBAKFIZHHP-AWEZNQCLSA-N |
CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc 4)c12; CCc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccc cc3)c12; CCc1c[nH]c2ncnc(NN3[CH](CCC3=O) c4ccccc4)c12; CCc1c[nH]c2c1c(ncn2)NN3C(C CC3=O)c4ccccc4; CCc1c[nH]c2c1c(ncn2)NN3[ C@@H](CCC3=O)c4ccccc4 |
(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one |
| 12613 |  A1A7J |
2 | C15 H14 N6 O2 S | InChI=1S/C15H14N6O2S/c16- 13(23)8-6-17-14-12(8)15(1 9-7-18-14)20-21-9(3-4-11( 21)22)10-2-1-5-24-10/h1-2 ,5-7,9H,3-4H2,(H2,16,23)( H2,17,18,19,20)/t9-/m0/s1; CNDROIJWJIVCCB-VIFPVBQESA-N |
NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4s ccc4)c12; c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4 c(c[nH]c4ncn3)C(=O)N; c1cc(sc1)C2CCC(=O) N2Nc3c4c(c[nH]c4ncn3)C(=O)N; NC(=O)c1c[N H]c2ncnc(NN3C(=O)CCC3c3cccs3)c12; NC(=O) c1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12 |
4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| 12614 |  A1A7K |
2 | C14 H12 I N5 O S | InChI=1S/C14H12IN5OS/c15- 8-6-16-13-12(8)14(18-7-17 -13)19-20-9(3-4-11(20)21) 10-2-1-5-22-10/h1-2,5-7,9 H,3-4H2,(H2,16,17,18,19)/ t9-/m0/s1; RSBQLAOKWXCIST-VIFPVBQESA-N |
Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4) c12; Ic1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3) c12; c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[n H]c4ncn3)I; c1cc(sc1)C2CCC(=O)N2Nc3c4c(c [nH]c4ncn3)I; Ic1c[nH]c2ncnc(NN3[CH](CCC 3=O)c4sccc4)c12 |
(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one |
| 12615 |  A1A7L |
2 | C16 H12 F2 N4 O3 | InChI=1S/C16H12F2N4O3/c17 -9-4-5-10(11(18)6-9)12(7- 15(23)24)21-16(25)13-2-1- 3-14-19-8-20-22(13)14/h1- 6,8,12H,7H2,(H,21,25)(H,2 3,24)/t12-/m1/s1; ZJZYKBDPQQENBV-GFCCVEGCSA-N |
OC(=O)C[CH](NC(=O)c1cccc2ncnn12)c3ccc(F) cc3F; OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12) c3ccc(F)cc3F; c1cc(n2c(c1)ncn2)C(=O)NC(C C(=O)O)c3ccc(cc3F)F; c1cc(n2c(c1)ncn2)C( =O)N[C@H](CC(=O)O)c3ccc(cc3F)F; Fc1ccc(c (F)c1)C(CC(=O)O)NC(=O)c1cccc2ncnn12 |
(3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid |
| 12616 |  A1A7M |
2 | C18 H16 F2 N2 O3 | InChI=1S/C18H16F2N2O3/c19 -11-4-5-13(15(20)6-11)16( 7-17(23)24)22-18(25)14-9- 21-8-10-2-1-3-12(10)14/h4 -6,8-9,16H,1-3,7H2,(H,22, 25)(H,23,24)/t16-/m1/s1; VHQBHGSPCBWIHX-MRXNPFEDSA-N |
OC(=O)C[C@@H](NC(=O)c1cncc2CCCc12)c3ccc( F)cc3F; c1cc(c(cc1F)F)C(CC(=O)O)NC(=O)c2 cncc3c2CCC3; Fc1ccc(c(F)c1)C(CC(=O)O)NC( =O)c1cncc2CCCc12; OC(=O)C[CH](NC(=O)c1cn cc2CCCc12)c3ccc(F)cc3F; c1cc(c(cc1F)F)[C @@H](CC(=O)O)NC(=O)c2cncc3c2CCC3 |
(3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid |
| 12617 |  A1A7O |
2 | C15 H15 N7 O | InChI=1S/C15H15N7O/c23-15 -2-1-5-22(15)21-14-7-13(1 6-9-17-14)19-11-3-4-12-10 (6-11)8-18-20-12/h3-4,6-9 H,1-2,5H2,(H,18,20)(H2,16 ,17,19,21); IBRWQZLZGHZPSQ-UHFFFAOYSA-N |
O=C1CCCN1Nc1cc(ncn1)Nc1cc2cn[NH]c2cc1; c 1cc2c(cc1Nc3cc(ncn3)NN4CCCC4=O)cn[nH]2; O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2 |
1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one |
| 12618 |  A1A7P |
2 | C13 H12 F N5 O | InChI=1S/C13H12FN5O/c14-1 0-3-1-5-16-12(10)9-7-15-8 -17-13(9)18-19-6-2-4-11(1 9)20/h1,3,5,7-8H,2,4,6H2, (H,15,17,18); ICZDIOBXFKCKPL-UHFFFAOYSA-N |
c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F; Fc1cccn c1c2cncnc2NN3CCCC3=O; Fc1cccnc1c1cncnc1N N1CCCC1=O |
1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one |
| 12619 |  A1A7Q |
1 | C31 H33 Cl N8 O2 | InChI=1S/C31H33ClN8O2/c1- 19-8-10-22(11-9-19)40-25( 17-24(38-40)31(2,3)4)35-3 0(41)34-21-7-5-6-20(16-21 )23-18-33-27-26(23)28(37- 29(32)36-27)39-12-14-42-1 5-13-39/h5-11,16-18H,12-1 5H2,1-4H3,(H,33,36,37)(H2 ,34,35,41); VXQHOMXMEGBOPZ-UHFFFAOYSA-N |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[ nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C; CC( C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(C l)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1; Cc1c cc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc( c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6 |
N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea |
| 12620 |  A1A7R |
0 | C34 H43 N5 O5 | InChI=1S/C34H43N5O5/c1-31 -19-32-11-12-34(31,43-3)2 9(33(32)13-14-38(2)26(32) 15-21-9-10-23(40)17-24(21 )33)39(27(31)20-7-5-4-6-8 -20)44-30-36-18-22(37-30) 16-25(35)28(41)42/h4-10,1 7-18,25-27,29-30,36-37,40 H,11-16,19,35H2,1-3H3,(H, 41,42)/t25-,26+,27+,29-,3 0-,31-,32+,33-,34-/m0/s1; QGCJRICIJYYSCE-ILKMKNGGSA-N |
C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CC N([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7cccc c7)O[C@H]8NC=C(N8)C[C@@H](C(=O)O)N)OC; C C12CC34CCC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)N (C2c7ccccc7)OC8NC=C(N8)CC(C(=O)O)N)OC; C O[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O[C@H]5 NC=C(C[C@H](N)C(O)=O)N5)[C@H]2[C@@]36CCN (C)[C@@H]4Cc7ccc(O)cc67)c8ccccc8; O=C(O) C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34C CC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21; CO[C] 12CC[C]34C[C]1(C)[CH](N(O[CH]5NC=C(C[CH] (N)C(O)=O)N5)[CH]2[C]36CCN(C)[CH]4Cc7ccc (O)cc67)c8ccccc8 |
3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine |
| 12621 |  A1A7S |
0 | C18 H27 N2 O9 P S | InChI=1S/C18H27N2O9PS/c1- 18(2,11-29-30(26,27)28)15 (23)16(24)20-8-7-14(22)19 -9-10-31-17(25)12-5-3-4-6 -13(12)21/h3-6,15,21,23H, 7-11H2,1-2H3,(H,19,22)(H, 20,24)(H2,26,27,28)/t15-/ m0/s1; YRBIVPNDRWEBFM-HNNXBMFYSA-N |
Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)( C)COP(=O)(O)O; CC(C)(COP(=O)(O)O)[C@H](C (=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O; CC(C)( CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS C(=O)c1ccccc1O; CC(C)(CO[P](O)(O)=O)[CH] (O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC(C )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1 ccccc1O)O |
S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate |
| 12622 |  A1A7T |
8 | C25 H30 N7 O14 P2 S | InChI=1S/C25H29N7O14P2S/c 26-21-16-22(28-10-27-21)3 2(11-29-16)25-20(36)18(34 )14(45-25)9-43-48(40,41)4 6-47(38,39)42-8-13-17(33) 19(35)24(44-13)31-5-1-3-1 2(7-31)30-23(37)15-4-2-6- 49-15/h1-7,10-11,13-14,17 -20,24-25,33-36H,8-9H2,(H 4-,26,27,28,30,37,38,39,4 0,41)/p+1/t13-,14-,17-,18 -,19-,20-,24-,25-/m1/s1; DPLWQOAIFYMWQG-DLOVRGRYSA-O |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@ H]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[C@@H](O )[C@H]3O; c1cc(c[n+](c1)C2C(C(C(O2)COP(= O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5 N)O)O)O)O)NC(=O)c6cccs6; c1cc(c[n+](c1)[ C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP (=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4 cnc5c4ncnc5N)O)O)O)O)NC(=O)c6cccs6; Nc1n cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]( O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cc cc(NC(=O)c6sccc6)c5)[CH](O)[CH]3O; O=C(N c1ccc[n+](c1)C1OC(COP(=O)(O)OP(=O)(O)OCC 2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)c1c ccs1 |
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[3-(thiophen-2-ylcarbonylamino)pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate |
| 12623 |  A1A7V |
0 | C6 H11 N O4 S | InChI=1S/C6H11NO4S/c1-3(8 )6(11)12-2-4(7)5(9)10/h3- 4,8H,2,7H2,1H3,(H,9,10)/t 3-,4-/m0/s1; SRTPBDVCLYHKFK-IMJSIDKUSA-N |
CC(C(=O)SCC(C(=O)O)N)O; OC(=O)C(N)CSC(=O )C(C)O; C[C@@H](C(=O)SC[C@@H](C(=O)O)N)O ; C[CH](O)C(=O)SC[CH](N)C(O)=O; C[C@H](O )C(=O)SC[C@H](N)C(O)=O |
S-lactoyl-L-cysteine; S-[(2S)-2-hydroxypropanoyl]-L-cysteine |
| 12624 |  A1A7W |
1 | C13 H16 N4 O | InChI=1S/C13H16N4O/c18-6- 11-8-1-2-9(5-8)17(11)13-1 0-3-4-14-12(10)15-7-16-13 /h3-4,7-9,11,18H,1-2,5-6H 2,(H,14,15,16)/t8-,9+,11- /m1/s1; WUDUGGMBZHUWCL-WCABBAIRSA-N |
c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO; c1c[n H]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO ; OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[ nH]ccc34; OCC1C2CCC(C2)N1c1ncnc2[NH]ccc1 2; OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]cc c34 |
[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol |
| 12625 |  A1A7X |
1 | C20 H34 F O7 P | InChI=1S/C20H34FO7P/c1-14 (2)7-5-8-15(3)9-6-10-16(4 )11-12-26-29(24,25)28-20- 18(21)19(23)17(13-22)27-2 0/h7,9,11,17-20,22-23H,5- 6,8,10,12-13H2,1-4H3,(H,2 4,25)/b15-9+,16-11+/t17-, 18+,19-,20+/m1/s1; UVMYWRMMMKEFCL-KTRXZIFQSA-N |
CC(=CCCC(=CCC/C(=C/COP(=O)(O)O[C@H]1[C@H ]([C@@H]([C@H](O1)CO)O)F)/C)C)C; CC(C)=C CCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH]( CO)[CH](O)[CH]1F; CC(=CCCC(=CCCC(=CCOP(= O)(O)OC1C(C(C(O1)CO)O)F)C)C)C; CC(C)=CCC /C(C)=C/CC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[ C@H](CO)[C@@H](O)[C@@H]1F; FC1C(O)C(CO)O C1OP(O)(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C )C |
2-deoxy-2-fluoro-1-O-[(S)-hydroxy{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphoryl]-beta-D-arabinofuranose |
| 12626 |  A1A7Y CHEMBL294590 |
1 | C10 H13 N5 | InChI=1S/C10H13N5/c11-9-8 -10(13-5-12-9)15(6-14-8)7 -3-1-2-4-7/h5-7H,1-4H2,(H 2,11,12,13); KTJWHJNBTXITCB-UHFFFAOYSA-N |
c1nc(c2c(n1)n(cn2)C3CCCC3)N; Nc1ncnc2n(c nc12)C3CCCC3; Nc1ncnc2c1ncn2C1CCCC1 |
9-cyclopentyl-9H-purin-6-amine |
| 12627 |  A1A7Z |
1 | C14 H14 N4 O | InChI=1S/C14H14N4O/c19-8- 12(10-4-2-1-3-5-10)18-14- 11-6-7-15-13(11)16-9-17-1 4/h1-7,9,12,19H,8H2,(H2,1 5,16,17,18)/t12-/m1/s1; IPVGUCNFSVUJNP-GFCCVEGCSA-N |
c1ccc(cc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2; O CC(Nc1ncnc2[NH]ccc21)c1ccccc1; c1ccc(cc1 )C(CO)Nc2c3cc[nH]c3ncn2; OC[CH](Nc1ncnc2 [nH]ccc12)c3ccccc3; OC[C@@H](Nc1ncnc2[nH ]ccc12)c3ccccc3 |
(2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 12628 |  A1A80 |
1 | C15 H15 F N4 O | InChI=1S/C15H15FN4O/c16-1 1-3-1-10(2-4-11)7-12(8-21 )20-15-13-5-6-17-14(13)18 -9-19-15/h1-6,9,12,21H,7- 8H2,(H2,17,18,19,20)/t12- /m0/s1; NONWZFNTVFFCMW-LBPRGKRZSA-N |
OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; O C[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; c 1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)F; c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F; Fc1c cc(cc1)CC(CO)Nc1ncnc2[NH]ccc21 |
(2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12629 |  A1A81 |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c18-7- 10(6-9-2-1-3-9)17-13-11-4 -5-14-12(11)15-8-16-13/h4 -5,8-10,18H,1-3,6-7H2,(H2 ,14,15,16,17)/t10-/m0/s1; ZCWWPABXDZEEKQ-JTQLQIEISA-N |
c1c[nH]c2c1c(ncn2)NC(CC3CCC3)CO; OCC(CC1 CCC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn 2)N[C@@H](CC3CCC3)CO; OC[CH](CC1CCC1)Nc2 ncnc3[nH]ccc23; OC[C@H](CC1CCC1)Nc2ncnc3 [nH]ccc23 |
(2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12630 |  A1A82 |
1 | C16 H18 N4 O2 | InChI=1S/C16H18N4O2/c21-9 -12(8-14(22)11-4-2-1-3-5- 11)20-16-13-6-7-17-15(13) 18-10-19-16/h1-7,10,12,14 ,21-22H,8-9H2,(H2,17,18,1 9,20)/t12-,14-/m0/s1; RITDKQUOXVXQQV-JSGCOSHPSA-N |
OC(CC(CO)Nc1ncnc2[NH]ccc21)c1ccccc1; c1c cc(cc1)[C@H](C[C@@H](CO)Nc2c3cc[nH]c3ncn 2)O; OC[C@H](C[C@H](O)c1ccccc1)Nc2ncnc3[ nH]ccc23; OC[CH](C[CH](O)c1ccccc1)Nc2ncn c3[nH]ccc23; c1ccc(cc1)C(CC(CO)Nc2c3cc[n H]c3ncn2)O |
(1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol |
| 12631 |  A1A83 |
1 | C10 H14 N4 O | InChI=1S/C10H14N4O/c1-2-7 (5-15)14-10-8-3-4-11-9(8) 12-6-13-10/h3-4,6-7,15H,2 ,5H2,1H3,(H2,11,12,13,14) /t7-/m1/s1; WSZBYLKYHUGZRO-SSDOTTSWSA-N |
CCC(CO)Nc1ncnc2[NH]ccc21; CC[C@H](CO)Nc1 c2cc[nH]c2ncn1; CCC(CO)Nc1c2cc[nH]c2ncn1 ; CC[CH](CO)Nc1ncnc2[nH]ccc12; CC[C@H](C O)Nc1ncnc2[nH]ccc12 |
(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| 12632 |  A1A84 |
1 | C11 H12 N4 O | InChI=1S/C11H12N4O/c1-2-3 -8(6-16)15-11-9-4-5-12-10 (9)13-7-14-11/h1,4-5,7-8, 16H,3,6H2,(H2,12,13,14,15 )/t8-/m0/s1; AOIANZUADVNHSQ-QMMMGPOBSA-N |
C#CCC(CO)Nc1c2cc[nH]c2ncn1; C#CC[C@@H](C O)Nc1c2cc[nH]c2ncn1; OC[C@H](CC#C)Nc1ncn c2[nH]ccc12; OC[CH](CC#C)Nc1ncnc2[nH]ccc 12; C#CCC(CO)Nc1ncnc2[NH]ccc21 |
(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol |
| 12633 |  A1A85 |
1 | C11 H14 N4 O | InChI=1S/C11H14N4O/c16-8- 2-1-5-15(6-8)11-9-3-4-12- 10(9)13-7-14-11/h3-4,7-8, 16H,1-2,5-6H2,(H,12,13,14 )/t8-/m0/s1; UJTWZEIHVBHEQZ-QMMMGPOBSA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)O; c1c[nH]c2 c1c(ncn2)N3CCC[C@@H](C3)O; O[C@H]1CCCN(C 1)c2ncnc3[nH]ccc23; OC1CCCN(C1)c1ncnc2[N H]ccc12; O[CH]1CCCN(C1)c2ncnc3[nH]ccc23 |
(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
| 12634 |  A1A86 |
1 | C13 H20 N4 O | InChI=1S/C13H20N4O/c1-13( 2,3)6-9(7-18)17-12-10-4-5 -14-11(10)15-8-16-12/h4-5 ,8-9,18H,6-7H2,1-3H3,(H2, 14,15,16,17)/t9-/m0/s1; VNBBVLLBKKRQPG-VIFPVBQESA-N |
CC(C)(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12; CC (C)(C)C[CH](CO)Nc1ncnc2[nH]ccc12; CC(C)( C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1; CC(C)(C) CC(CO)Nc1ncnc2[NH]ccc21; CC(C)(C)CC(CO)N c1c2cc[nH]c2ncn1 |
(2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol |
| 12635 |  A1A87 |
1 | C17 H17 N5 O | InChI=1S/C17H17N5O/c23-9- 12(7-11-8-19-15-4-2-1-3-1 3(11)15)22-17-14-5-6-18-1 6(14)20-10-21-17/h1-6,8,1 0,12,19,23H,7,9H2,(H2,18, 20,21,22)/t12-/m1/s1; YCISGHAERYHCIQ-GFCCVEGCSA-N |
c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4n cn3; OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[n H]ccc34; OC[C@@H](Cc1c[nH]c2ccccc12)Nc3n cnc4[nH]ccc34; OCC(Cc1c[NH]c2ccccc21)Nc1 ncnc2[NH]ccc21; c1ccc2c(c1)c(c[nH]2)C[C@ H](CO)Nc3c4cc[nH]c4ncn3 |
(2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12636 |  A1A88 |
1 | C17 H17 N5 O | InChI=1S/C17H17N5O/c23-9- 12(7-11-8-19-15-4-2-1-3-1 3(11)15)22-17-14-5-6-18-1 6(14)20-10-21-17/h1-6,8,1 0,12,19,23H,7,9H2,(H2,18, 20,21,22)/t12-/m0/s1; YCISGHAERYHCIQ-LBPRGKRZSA-N |
c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4n cn3; c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)Nc3c 4cc[nH]c4ncn3; OC[CH](Cc1c[nH]c2ccccc12) Nc3ncnc4[nH]ccc34; OCC(Cc1c[NH]c2ccccc21 )Nc1ncnc2[NH]ccc21; OC[C@H](Cc1c[nH]c2cc ccc12)Nc3ncnc4[nH]ccc34 |
(2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12637 |  A1A89 |
1 | C11 H14 N4 O | InChI=1S/C11H14N4O/c16-5- 9(7-1-2-7)15-11-8-3-4-12- 10(8)13-6-14-11/h3-4,6-7, 9,16H,1-2,5H2,(H2,12,13,1 4,15)/t9-/m1/s1; CTXQESAPVMAWLZ-SECBINFHSA-N |
c1c[nH]c2c1c(ncn2)NC(CO)C3CC3; OC[C@@H]( Nc1ncnc2[nH]ccc12)C3CC3; OCC(Nc1ncnc2[NH ]ccc21)C1CC1; c1c[nH]c2c1c(ncn2)N[C@H](C O)C3CC3; OC[CH](Nc1ncnc2[nH]ccc12)C3CC3 |
(2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 12638 |  A1A8B |
2 | C90 H105 O39 P | InChI=1S/C90H165O39P/c1-5 -8-11-14-17-19-21-23-25-2 7-29-35-40-45-62(93)115-5 0-56(120-64(95)47-42-37-3 2-31-34-39-44-55(4)43-38- 33-16-13-10-7-3)51-119-13 0(113,114)129-85-82(126-8 8-80(111)72(103)67(98)59( 124-88)52-116-63(94)46-41 -36-30-28-26-24-22-20-18- 15-12-9-6-2)76(107)74(105 )77(108)83(85)127-89-81(1 12)73(104)69(100)61(125-8 9)53-117-86-78(109)71(102 )68(99)60(123-86)54-118-9 0-84(75(106)66(97)58(49-9 2)122-90)128-87-79(110)70 (101)65(96)57(48-91)121-8 7/h55-61,65-92,96-112H,5- 54H2,1-4H3,(H,113,114)/t5 5?,56?,57-,58-,59+,60-,61 -,65-,66-,67-,68-,69-,70+ ,71+,72+,73+,74-,75+,76-, 77+,78+,79+,80+,81+,82-,8 3-,84+,85-,86-,87+,88-,89 -,90+/m1/s1; CVNNFCFROHYSER-GLBWEKRISA-N |
[C][C][C][C][C][C][C][C][C][C][C]CCCCC(= O)OCC(CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH] (CO[CH]3O[CH](CO[CH]4O[CH](CO)[CH](O)[CH ](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH](O)[C H]5O)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O) [CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]6O [CH](COC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH]( O)[CH]6O)OC(=O)[C][C][C][C][C][C][C][C][ C]([C])[C][C][C][C][C][C][C][C]; CCCCCCC CC(C)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC CCC)COP(=O)(O)OC1C(OC2OC(COC3OC(COC4OC(C O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O )C3O)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC (=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O; CCCCCCC CCCCCCCCC(=O)OC[C@H]1[C@H]([C@@H]([C@@H] ([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C @H]([C@@H]2OP(=O)(O)OCC(COC(=O)CCCC[C][C ][C][C][C][C][C][C][C][C][C])OC(=O)[C][C ][C][C][C][C][C][C][C]([C])[C][C][C][C][ C][C][C][C])O[C@@H]3[C@H]([C@H]([C@@H]([ C@H](O3)CO[C@H]4[C@H]([C@H]([C@@H]([C@H] (O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5 )CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H]( O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O; [C] [C][C][C][C][C][C][C][C][C][C]CCCCC(=O)O CC(CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H ](CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@ H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C @@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O )[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@ H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]6O[C@@ H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H] (O)[C@@H]6O)OC(=O)[C][C][C][C][C][C][C][ C][C]([C])[C][C][C][C][C][C][C][C]; CCCC CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C( C(C2OP(=O)(O)OCC(COC(=O)CCCC[C][C][C][C] [C][C][C][C][C][C][C])OC(=O)[C][C][C][C] [C][C][C][C][C]([C])[C][C][C][C][C][C][C ][C])OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C( C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O )O)O)O)O)O)O)O)O)O)O)O |
(2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate |
| 12639 |  A1A8D |
1 | C10 H14 N4 O2 | InChI=1S/C10H14N4O2/c1-6( 16)8(4-15)14-10-7-2-3-11- 9(7)12-5-13-10/h2-3,5-6,8 ,15-16H,4H2,1H3,(H2,11,12 ,13,14)/t6-,8+/m1/s1; ZUJPLRBOENZJHF-SVRRBLITSA-N |
C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12; C[ C@H]([C@H](CO)Nc1c2cc[nH]c2ncn1)O; CC(O) C(CO)Nc1ncnc2[NH]ccc21; CC(C(CO)Nc1c2cc[ nH]c2ncn1)O; C[CH](O)[CH](CO)Nc1ncnc2[nH ]ccc12 |
(2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol |
| 12640 |  A1A8E |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-14( 2)5-3-10(7-19)18(8-14)13- 11-4-6-15-12(11)16-9-17-1 3/h4,6,9-10,19H,3,5,7-8H2 ,1-2H3,(H,15,16,17)/t10-/ m0/s1; KDELXGRWNSVRHC-JTQLQIEISA-N |
CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23; C C1(C)CC[C@@H](CO)N(C1)c2ncnc3[nH]ccc23; CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1( CC[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C; OCC1 CCC(C)(C)CN1c1ncnc2[NH]ccc12 |
[(2S)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 12641 |  A1A8F |
2 | C14 H20 N4 O | InChI=1S/C14H20N4O/c1-14( 2)5-3-10(7-19)18(8-14)13- 11-4-6-15-12(11)16-9-17-1 3/h4,6,9-10,19H,3,5,7-8H2 ,1-2H3,(H,15,16,17)/t10-/ m1/s1; KDELXGRWNSVRHC-SNVBAGLBSA-N |
CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23; C C1(CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1( C)CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23; OCC1 CCC(C)(C)CN1c1ncnc2[NH]ccc12 |
[(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 12642 |  A1A8G |
1 | C16 H22 N4 O | InChI=1S/C16H22N4O/c21-9- 12-8-16(5-2-1-3-6-16)10-2 0(12)15-13-4-7-17-14(13)1 8-11-19-15/h4,7,11-12,21H ,1-3,5-6,8-10H2,(H,17,18, 19)/t12-/m0/s1; PLOGNNSDJGUVLL-LBPRGKRZSA-N |
c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO; OC [CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34; OC[ C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34; OC C1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21; c1c[nH ]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO |
[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol |
| 12643 |  A1A8H |
2 | C14 H18 N4 O | InChI=1S/C14H18N4O/c19-7- 10-6-14(3-1-4-14)8-18(10) 13-11-2-5-15-12(11)16-9-1 7-13/h2,5,9-10,19H,1,3-4, 6-8H2,(H,15,16,17)/t10-/m 0/s1; JKDCXEJVKAHQHT-JTQLQIEISA-N |
c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO; OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34; OC[ C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34; c1c[ nH]c2c1c(ncn2)N3CC4(CCC4)CC3CO; OCC1CC2( CCC2)CN1c1ncnc2[NH]ccc12 |
[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol |
| 12644 |  A1A8I |
14 | C47 H85 O19 P3 | InChI=1S/C47H85O19P3/c1-3 -5-7-9-11-13-15-17-19-20- 22-24-26-28-30-32-34-36-4 1(49)63-39(37-61-40(48)35 -33-31-29-27-25-23-21-18- 16-14-12-10-8-6-4-2)38-62 -69(59,60)66-47-43(51)45( 64-67(53,54)55)42(50)46(4 4(47)52)65-68(56,57)58/h1 3,15,17,19,22,24,28,30,39 ,42-47,50-52H,3-12,14,16, 18,20-21,23,25-27,29,31-3 8H2,1-2H3,(H,59,60)(H2,53 ,54,55)(H2,56,57,58)/b15- 13+,19-17+,24-22?,30-28+/ t39-,42-,43-,44-,45-,46+, 47-/m1/s1; LNUAYACWRWQKIB-QHILECHRSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O )O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[ CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C CC=CC=CCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[ C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O [P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O) [C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CC CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP( =O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP (=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C/CC =CC/C=C/C=C/CCCCCC; OP(=O)(OC1C(O)C(OP(= O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)C CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C\C =C\C=C\CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O P(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCC C |
(2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate |
| 12645 |  A1A8J |
1 | C19 H20 N4 O | InChI=1S/C19H20N4O/c24-19 (10-13-4-1-2-5-14(13)11-1 9)16-6-3-9-23(16)18-15-7- 8-20-17(15)21-12-22-18/h1 -2,4-5,7-8,12,16,24H,3,6, 9-11H2,(H,20,21,22)/t16-/ m1/s1; MWZDBDHLXQKPPA-MRXNPFEDSA-N |
OC1(Cc2ccccc2C1)[CH]3CCCN3c4ncnc5[nH]ccc 45; OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[n H]ccc45; c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4 c5cc[nH]c5ncn4)O; c1ccc2c(c1)CC(C2)(C3CC CN3c4c5cc[nH]c5ncn4)O; OC1(Cc2ccccc2C1)C 1CCCN1c1ncnc2[NH]ccc12 |
2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol |
| 12646 |  A1A8K CHEMBL5441662 |
1 | C11 H12 N4 O3 | InChI=1S/C11H12N4O3/c16-6 -3-8(11(17)18)15(4-6)10-7 -1-2-12-9(7)13-5-14-10/h1 -2,5-6,8,16H,3-4H2,(H,17, 18)(H,12,13,14)/t6-,8+/m0 /s1; NYPLSKIXLZGUBU-POYBYMJQSA-N |
c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O; O[C@ H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O; c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@@H]3C(=O )O)O; O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12; O[CH]1C[CH](N(C1)c2ncnc3[nH]ccc23)C(O)=O |
(4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline |
| 12647 |  A1A8L |
1 | C10 H14 N4 O2 | InChI=1S/C10H14N4O2/c15-4 -2-7(5-16)14-10-8-1-3-11- 9(8)12-6-13-10/h1,3,6-7,1 5-16H,2,4-5H2,(H2,11,12,1 3,14)/t7-/m1/s1; CWUZBFNAQPKKDR-SSDOTTSWSA-N |
c1c[nH]c2c1c(ncn2)NC(CCO)CO; OCC[CH](CO) Nc1ncnc2[nH]ccc12; OCCC(CO)Nc1ncnc2[NH]c cc21; OCC[C@H](CO)Nc1ncnc2[nH]ccc12; c1c [nH]c2c1c(ncn2)N[C@H](CCO)CO |
(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol |
| 12648 |  A1A8M |
1 | C10 H11 F3 N4 O | InChI=1S/C10H11F3N4O/c11- 10(12,13)3-6(4-18)17-9-7- 1-2-14-8(7)15-5-16-9/h1-2 ,5-6,18H,3-4H2,(H2,14,15, 16,17)/t6-/m0/s1; ZWWQDFOFILZJIQ-LURJTMIESA-N |
c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO; OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12; c1c[ nH]c2c1c(ncn2)NC(CC(F)(F)F)CO; FC(F)(F)C C(CO)Nc1ncnc2[NH]ccc21; OC[C@H](CC(F)(F) F)Nc1ncnc2[nH]ccc12 |
(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| 12649 |  A1A8N |
4 | C26 H27 N3 O4 | InChI=1S/C26H27N3O4/c30-2 2-9-8-21(24(31)27-22)29-1 5-19-18(25(29)32)6-7-20-2 3(19)33-16-26(20)10-12-28 (13-11-26)14-17-4-2-1-3-5 -17/h1-7,21H,8-16H2,(H,27 ,30,31)/t21-/m0/s1; HZXUBAMXBADXJI-NRFANRHFSA-N |
c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5= O)C6CCC(=O)NC6=O; c1ccc(cc1)CN2CCC3(CC2) COc4c3ccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O; O=C1NC(=O)CCC1N1Cc2c3OCC4(CCN(CC4)Cc4ccc cc4)c3ccc2C1=O; O=C1CC[CH](N2Cc3c4OCC5(C CN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1; O=C 1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c 4ccc3C2=O)C(=O)N1 |
(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione |
| 12650 |  A1A8O |
1 | C25 H27 Cl2 N5 O | InChI=1S/C25H27Cl2N5O/c26 -17-14-21(27)23(30-15-17) 19-4-3-5-20-18(19)6-9-29- 24(20)31-12-7-16(8-13-31) 22(28)25(33)32-10-1-2-11- 32/h3-6,9,14-16,22H,1-2,7 -8,10-13,28H2/t22-/m0/s1; XHMSDQXEIBTTBE-QFIPXVFZSA-N |
c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c (c1)c5c(cc(cn5)Cl)Cl; c1cc2c(ccnc2N3CCC( CC3)[C@@H](C(=O)N4CCCC4)N)c(c1)c5c(cc(cn 5)Cl)Cl; NC(C(=O)N1CCCC1)C1CCN(CC1)c1ncc c2c1cccc2c1ncc(Cl)cc1Cl; N[CH](C1CCN(CC1 )c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCC C5; N[C@@H](C1CCN(CC1)c2nccc3c2cccc3c4nc c(Cl)cc4Cl)C(=O)N5CCCC5 |
(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one |
| 12651 |  A1A8P |
1 | C23 H22 Cl N5 O5 P | InChI=1S/C23H21ClN5O5P/c2 4-17-4-5-19-16(9-17)10-18 (34-19)12-28-13-29(21-20( 28)22(30)27-23(25)26-21)1 1-15-3-1-2-14(8-15)6-7-35 (31,32)33/h1-5,8-10,13H,6 -7,11-12H2,(H4-,25,26,27, 30,31,32,33)/p+1; LOKWXOGCATZPBT-UHFFFAOYSA-O |
c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4c c5cc(ccc5o4)Cl)CCP(=O)(O)O; NC1=Nc2n(Cc3 cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl )cc5c4)c2C(=O)N1; O=P(O)(O)CCc1cccc(c1)C n1c[n+](Cc2cc3cc(Cl)ccc3o2)c2C(=O)NC(N)= Nc21 |
2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]methyl]phenyl]ethylphosphonic acid |
| 12652 |  A1A8R |
26 | C41 H82 N2 O6 P | InChI=1S/C41H81N2O6P/c1-6 -8-10-12-14-16-18-20-21-2 3-25-27-29-31-33-35-41(45 )42-39(38-49-50(46,47)48- 37-36-43(3,4)5)40(44)34-3 2-30-28-26-24-22-19-17-15 -13-11-9-7-2/h20-21,32,34 ,39-40,44H,6-19,22-31,33, 35-38H2,1-5H3,(H-,42,45,4 6,47)/p+1/b21-20-,34-32+/ t39-,40+/m0/s1; NBEADXWAAWCCDG-QDDWGVBQSA-O |
C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCC/ C=C\CCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC; CCC CCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC [N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC; CC CCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C )C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCCCCCCCC CCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCC[ N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC; C CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O CC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC )O |
N-oleoyl-D-erythro-sphingosylphosphorylcholine; N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine; N-Oleoylsphingomyelin |
| 12653 |  A1A8T |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-4(2) 6(3,7)5(8)9/h4H,7H2,1-3H3 ,(H,8,9)/t6-/m0/s1; GPYTYOMSQHBYTK-LURJTMIESA-N |
CC(C)C(C)(C(=O)O)N; CC(C)[C@](C)(N)C(O)= O; CC(C)C(C)(N)C(=O)O; CC(C)[C@@](C)(C(= O)O)N; CC(C)[C](C)(N)C(O)=O |
3-methyl-L-isovaline |
| 12654 |  A1A8U |
2 | C22 H23 F2 N3 O3 | InChI=1S/C22H23F2N3O3/c1- 25-17-7-10-22(12-16(23)24 )9-6-13-4-2-3-5-14(13)20( 22)27(17)26-11-8-15(28)19 (29)18(26)21(25)30/h2-5,8 ,11,16-17,20,29H,6-7,9-10 ,12H2,1H3/t17-,20+,22+/m0 /s1; LMCZKNOBXDZFOL-UCNVEGJOSA-N |
CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C 1=O)O)CC(F)F; CN1[CH]2CC[C]3(CCc4ccccc4[ CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F; CN1[ C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(= O)C(=C5C1=O)O)CC(F)F; FC(F)CC12CCc3ccccc 3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1 |
(2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione |
| 12655 |  A1A8V |
6 | C12 H17 N2 O7 P | InChI=1S/C12H17N2O7P/c1-3 -10(12(16)17)14-5-9-8(6-2 1-22(18,19)20)4-13-7(2)11 (9)15/h4,15H,3,5-6H2,1-2H 3,(H,16,17)(H2,18,19,20)/ b14-10-; MCYPVVOCEWZTOC-UVTDQMKNSA-N |
Oc1c(C\N=C(\CC)C(=O)O)c(cnc1C)COP(=O)(O) O; CCC(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O )O; CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C (O)=O; CC/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O) O)/C(=O)O |
(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid |
| 12656 |  A1A8W |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c17-6- 10(8-2-1-3-8)16-12-9-4-5- 13-11(9)14-7-15-12/h4-5,7 -8,10,17H,1-3,6H2,(H2,13, 14,15,16)/t10-/m1/s1; VYDQAXUNXQPLAN-SNVBAGLBSA-N |
c1c[nH]c2c1c(ncn2)NC(CO)C3CCC3; OC[C@@H] (Nc1ncnc2[nH]ccc12)C3CCC3; c1c[nH]c2c1c( ncn2)N[C@H](CO)C3CCC3; OC[CH](Nc1ncnc2[n H]ccc12)C3CCC3; OCC(Nc1ncnc2[NH]ccc21)C1 CCC1 |
(2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 12657 |  A1A8X |
1 | C11 H14 N4 O | InChI=1S/C11H14N4O/c16-9- 3-1-2-8(9)15-11-7-4-5-12- 10(7)13-6-14-11/h4-6,8-9, 16H,1-3H2,(H2,12,13,14,15 )/t8-,9-/m0/s1; JREHIIGFZSIFKV-IUCAKERBSA-N |
c1c[nH]c2c1c(ncn2)NC3CCCC3O; O[C@H]1CCC[ C@@H]1Nc2ncnc3[nH]ccc23; OC1CCCC1Nc1ncnc 2[NH]ccc21; c1c[nH]c2c1c(ncn2)N[C@H]3CCC [C@@H]3O; O[CH]1CCC[CH]1Nc2ncnc3[nH]ccc2 3 |
(1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol |
| 12658 |  A1A8Z |
1 | C15 H15 F N4 O | InChI=1S/C15H15FN4O/c16-1 1-3-1-10(2-4-11)7-12(8-21 )20-15-13-5-6-17-14(13)18 -9-19-15/h1-6,9,12,21H,7- 8H2,(H2,17,18,19,20)/t12- /m1/s1; NONWZFNTVFFCMW-GFCCVEGCSA-N |
OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; O C[C@@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)F; c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F; Fc1c cc(cc1)CC(CO)Nc1ncnc2[NH]ccc21 |
(2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12659 |  A1A90 |
1 | C17 H20 N4 O | InChI=1S/C17H20N4O/c1-11- 3-4-13(7-12(11)2)8-14(9-2 2)21-17-15-5-6-18-16(15)1 9-10-20-17/h3-7,10,14,22H ,8-9H2,1-2H3,(H2,18,19,20 ,21)/t14-/m0/s1; UNNCCYZUZPXKGK-AWEZNQCLSA-N |
Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2 ; Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C ; Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21; C c1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1C; Cc1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2 |
(2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12660 |  A1A91 |
1 | C17 H20 N4 O | InChI=1S/C17H20N4O/c1-11- 3-4-13(7-12(11)2)8-14(9-2 2)21-17-15-5-6-18-16(15)1 9-10-20-17/h3-7,10,14,22H ,8-9H2,1-2H3,(H2,18,19,20 ,21)/t14-/m1/s1; UNNCCYZUZPXKGK-CQSZACIVSA-N |
Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C; Cc1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1C; Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21; Cc 1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc c(cc1C)C[C@H](CO)Nc2c3cc[nH]c3ncn2 |
(2R)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12661 |  A1A92 |
1 | C11 H14 N4 O | InChI=1S/C11H14N4O/c16-6- 8-2-1-5-15(8)11-9-3-4-12- 10(9)13-7-14-11/h3-4,7-8, 16H,1-2,5-6H2,(H,12,13,14 )/t8-/m0/s1; VOENIPBLZDNSJO-QMMMGPOBSA-N |
c1c[nH]c2c1c(ncn2)N3CCC[C@H]3CO; OCC1CCC N1c1ncnc2[NH]ccc12; OC[CH]1CCCN1c2ncnc3[ nH]ccc23; OC[C@@H]1CCCN1c2ncnc3[nH]ccc23 ; c1c[nH]c2c1c(ncn2)N3CCCC3CO |
[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| 12662 |  A1A93 |
1 | C15 H15 I N4 O | InChI=1S/C15H15IN4O/c16-1 1-3-1-10(2-4-11)7-12(8-21 )20-15-13-5-6-17-14(13)18 -9-19-15/h1-6,9,12,21H,7- 8H2,(H2,17,18,19,20)/t12- /m1/s1; PKRIPSANROCQGA-GFCCVEGCSA-N |
c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I; OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; I c1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21; OC[C@ @H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; c1cc (ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I |
(2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12663 |  A1A94 |
1 | C15 H15 I N4 O | InChI=1S/C15H15IN4O/c16-1 1-3-1-10(2-4-11)7-12(8-21 )20-15-13-5-6-17-14(13)18 -9-19-15/h1-6,9,12,21H,7- 8H2,(H2,17,18,19,20)/t12- /m0/s1; PKRIPSANROCQGA-LBPRGKRZSA-N |
OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; I c1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21; OC[C@ H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; c1cc( ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I; c1cc(ccc1 C[C@@H](CO)Nc2c3cc[nH]c3ncn2)I |
(2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12664 |  A1A95 |
1 | C10 H12 N4 O | InChI=1S/C10H12N4O/c15-5- 10(2-3-10)14-9-7-1-4-11-8 (7)12-6-13-9/h1,4,6,15H,2 -3,5H2,(H2,11,12,13,14); BEINQKYPBJXBBZ-UHFFFAOYSA-N |
OCC1(CC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c (ncn2)NC3(CC3)CO; OCC1(CC1)Nc2ncnc3[nH]c cc23 |
{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol |
| 12665 |  A1A96 |
1 | C15 H22 N4 O | InChI=1S/C15H22N4O/c20-9- 12(8-11-4-2-1-3-5-11)19-1 5-13-6-7-16-14(13)17-10-1 8-15/h6-7,10-12,20H,1-5,8 -9H2,(H2,16,17,18,19)/t12 -/m1/s1; KYAYVUXAWNTPBH-GFCCVEGCSA-N |
OC[C@@H](CC1CCCCC1)Nc2ncnc3[nH]ccc23; c1 c[nH]c2c1c(ncn2)N[C@H](CC3CCCCC3)CO; OCC (CC1CCCCC1)Nc1ncnc2[NH]ccc21; OC[CH](CC1 CCCCC1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(n cn2)NC(CC3CCCCC3)CO |
(2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12666 |  A1A97 |
1 | C14 H20 N4 O | InChI=1S/C14H20N4O/c19-8- 11(7-10-3-1-2-4-10)18-14- 12-5-6-15-13(12)16-9-17-1 4/h5-6,9-11,19H,1-4,7-8H2 ,(H2,15,16,17,18)/t11-/m0 /s1; AFFQKUXRBCCIQK-NSHDSACASA-N |
c1c[nH]c2c1c(ncn2)NC(CC3CCCC3)CO; OC[CH] (CC1CCCC1)Nc2ncnc3[nH]ccc23; OCC(CC1CCCC 1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn2)N [C@@H](CC3CCCC3)CO; OC[C@H](CC1CCCC1)Nc2 ncnc3[nH]ccc23 |
(2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12667 |  A1A98 |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c17-7- 12(4-1-2-5-12)16-11-9-3-6 -13-10(9)14-8-15-11/h3,6, 8,17H,1-2,4-5,7H2,(H2,13, 14,15,16); WBNKWKYRGAWNJC-UHFFFAOYSA-N |
OCC1(CCCC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c 1c(ncn2)NC3(CCCC3)CO; OCC1(CCCC1)Nc2ncnc 3[nH]ccc23 |
{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol |
| 12668 |  A1A99 |
1 | C11 H16 N4 O | InChI=1S/C11H16N4O/c1-3-1 1(2,6-16)15-10-8-4-5-12-9 (8)13-7-14-10/h4-5,7,16H, 3,6H2,1-2H3,(H2,12,13,14, 15)/t11-/m1/s1; NVFKJHHFCTUHFU-LLVKDONJSA-N |
CCC(C)(CO)Nc1c2cc[nH]c2ncn1; CC[C](C)(CO )Nc1ncnc2[nH]ccc12; CC(CC)(CO)Nc1ncnc2[N H]ccc21; CC[C@](C)(CO)Nc1c2cc[nH]c2ncn1; CC[C@](C)(CO)Nc1ncnc2[nH]ccc12 |
(2R)-2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| 12669 |  A1A9A |
1 | C17 H18 N4 O | InChI=1S/C17H18N4O/c22-15 (12-5-2-1-3-6-12)14-7-4-1 0-21(14)17-13-8-9-18-16(1 3)19-11-20-17/h1-3,5-6,8- 9,11,14-15,22H,4,7,10H2,( H,18,19,20)/t14-,15-/m1/s 1; SHCVMALSKXBREE-HUUCEWRRSA-N |
c1ccc(cc1)C(C2CCCN2c3c4cc[nH]c4ncn3)O; O [CH]([CH]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4 ; OC(C1CCCN1c1ncnc2[NH]ccc12)c1ccccc1; c 1ccc(cc1)[C@H]([C@H]2CCCN2c3c4cc[nH]c4nc n3)O; O[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc2 3)c4ccccc4 |
(R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| 12670 |  A1A9B |
14 | C33 H38 N6 O10 | InChI=1S/C33H38N6O10/c1-4 -11-35-30(46)25-27(43)33( 49)19-8-6-7-17(24(19)39-3 2(33)48)18-12-16(9-10-22( 18)40)13-20(37-31(47)26(4 2)15(3)5-2)28(44)36-21(14 -23(34)41)29(45)38-25/h4, 6-12,15,20-21,25,27,40,43 ,49H,5,13-14H2,1-3H3,(H2, 34,41)(H,35,46)(H,36,44)( H,37,47)(H,38,45)(H,39,48 )/b11-4-/t15-,20+,21+,25+ ,27-,33+/m1/s1; ZIAXNZCTODBCKW-NKGUOCGVSA-N |
CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c 3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[ CH](CC(N)=O)NC1=O)C(=O)NC=CC; CC[C@@H](C )C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c 3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H ](CC(N)=O)NC1=O)C(=O)N\C=C/C; CC[C@@H](C )C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3 NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC 1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O; CCC(C)C( =O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C 4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O )O)O |
(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide |
| 12671 |  A1A9D |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c1-8-3 -5-16(10(8)6-17)12-9-2-4- 13-11(9)14-7-15-12/h2,4,7 -8,10,17H,3,5-6H2,1H3,(H, 13,14,15)/t8-,10+/m0/s1; GLBJAWVQVVRTCU-WCBMZHEXSA-N |
OCC1C(C)CCN1c1ncnc2[NH]ccc12; C[CH]1CCN( [CH]1CO)c2ncnc3[nH]ccc23; CC1CCN(C1CO)c2 c3cc[nH]c3ncn2; C[C@H]1CCN([C@@H]1CO)c2c 3cc[nH]c3ncn2; C[C@H]1CCN([C@@H]1CO)c2nc nc3[nH]ccc23 |
[(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| 12672 |  A1A9E |
1 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c1-18 -9-4-8(6-17)16(5-9)12-10- 2-3-13-11(10)14-7-15-12/h 2-3,7-9,17H,4-6H2,1H3,(H, 13,14,15)/t8-,9-/m1/s1; HAQVFYLLVMIUKD-RKDXNWHRSA-N |
CO[C@@H]1C[C@H](CO)N(C1)c2ncnc3[nH]ccc23 ; COC1CC(N(C1)c2c3cc[nH]c3ncn2)CO; OCC1C C(CN1c1ncnc2[NH]ccc12)OC; CO[CH]1C[CH](C O)N(C1)c2ncnc3[nH]ccc23; CO[C@@H]1C[C@@H ](N(C1)c2c3cc[nH]c3ncn2)CO |
[(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| 12673 |  A1A9F |
1 | C13 H16 N6 O | InChI=1S/C13H16N6O/c1-19- 6-9(5-17-19)4-10(7-20)18- 13-11-2-3-14-12(11)15-8-1 6-13/h2-3,5-6,8,10,20H,4, 7H2,1H3,(H2,14,15,16,18)/ t10-/m0/s1; DWLKZDIBCSKBHA-JTQLQIEISA-N |
Cn1cc(cn1)CC(CO)Nc2c3cc[nH]c3ncn2; Cn1cc (cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2; Cn1cc (C[CH](CO)Nc2ncnc3[nH]ccc23)cn1; Cn1cc(C C(Nc2ncnc3[NH]ccc32)CO)cn1; Cn1cc(C[C@@H ](CO)Nc2ncnc3[nH]ccc23)cn1 |
(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12674 |  A1A9G |
1 | C12 H16 N4 O3 | InChI=1S/C12H16N4O3/c17-6 -8(5-10-18-3-4-19-10)16-1 2-9-1-2-13-11(9)14-7-15-1 2/h1-2,7-8,10,17H,3-6H2,( H2,13,14,15,16)/t8-/m0/s1; KWDGFLYGMXPXHM-QMMMGPOBSA-N |
c1c[nH]c2c1c(ncn2)N[C@@H](CC3OCCO3)CO; O C[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23; OCC(N c1ncnc2[NH]ccc12)CC1OCCO1; OC[CH](CC1OCC O1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn2) NC(CC3OCCO3)CO |
(2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12675 |  A1A9H |
1 | C12 H12 N4 O2 | InChI=1S/C12H12N4O2/c17-6 -9(10-2-1-5-18-10)16-12-8 -3-4-13-11(8)14-7-15-12/h 1-5,7,9,17H,6H2,(H2,13,14 ,15,16)/t9-/m1/s1; NWBDPODRKACLGA-SECBINFHSA-N |
c1cc(oc1)C(CO)Nc2c3cc[nH]c3ncn2; OC[C@@H ](Nc1ncnc2[nH]ccc12)c3occc3; OCC(Nc1ncnc 2[NH]ccc12)c1ccco1; OC[CH](Nc1ncnc2[nH]c cc12)c3occc3; c1cc(oc1)[C@@H](CO)Nc2c3cc [nH]c3ncn2 |
(2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 12676 |  A1A9I |
1 | C13 H18 N4 O2 | InChI=1S/C13H18N4O2/c18-7 -9(6-10-2-1-5-19-10)17-13 -11-3-4-14-12(11)15-8-16- 13/h3-4,8-10,18H,1-2,5-7H 2,(H2,14,15,16,17)/t9-,10 +/m0/s1; JGNSONCTDXQGSQ-VHSXEESVSA-N |
c1c[nH]c2c1c(ncn2)NC(CC3CCCO3)CO; OC[C@H ](C[C@H]1CCCO1)Nc2ncnc3[nH]ccc23; c1c[nH ]c2c1c(ncn2)N[C@@H](C[C@H]3CCCO3)CO; OC[ CH](C[CH]1CCCO1)Nc2ncnc3[nH]ccc23; OCC(N c1ncnc2[NH]ccc12)CC1CCCO1 |
(2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12677 |  A1A9J |
1 | C12 H16 N4 O | InChI=1S/C12H16N4O/c17-6- 9(5-8-1-2-8)16-12-10-3-4- 13-11(10)14-7-15-12/h3-4, 7-9,17H,1-2,5-6H2,(H2,13, 14,15,16)/t9-/m0/s1; RSZKCQYHVPKSDN-VIFPVBQESA-N |
c1c[nH]c2c1c(ncn2)NC(CC3CC3)CO; c1c[nH]c 2c1c(ncn2)N[C@@H](CC3CC3)CO; OC[C@H](CC1 CC1)Nc2ncnc3[nH]ccc23; OCC(CC1CC1)Nc1ncn c2[NH]ccc21; OC[CH](CC1CC1)Nc2ncnc3[nH]c cc23 |
(2S)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12678 |  A1A9K |
1 | C13 H16 N4 O | InChI=1S/C13H16N4O/c18-10 -2-1-8-4-6-17(11(8)10)13- 9-3-5-14-12(9)15-7-16-13/ h3,5,7-8,10-11,18H,1-2,4, 6H2,(H,14,15,16)/t8-,10+, 11+/m1/s1; HFJBSPXTGIAUDA-MIMYLULJSA-N |
c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O; c1c[n H]c2c1c(ncn2)N3CC[C@@H]4[C@H]3[C@H](CC4) O; O[CH]1CC[CH]2CCN([CH]12)c3ncnc4[nH]cc c34; O[C@H]1CC[C@@H]2CCN([C@H]12)c3ncnc4 [nH]ccc34; OC1CCC2CCN(c3ncnc4[NH]ccc34)C 12 |
(3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol |
| 12679 |  A1A9L |
1 | C13 H18 N4 O2 | InChI=1S/C13H18N4O2/c18-6 -10(5-9-2-4-19-7-9)17-13- 11-1-3-14-12(11)15-8-16-1 3/h1,3,8-10,18H,2,4-7H2,( H2,14,15,16,17)/t9-,10+/m 1/s1; IQSKJCULNBRZEE-ZJUUUORDSA-N |
OCC(Nc1ncnc2[NH]ccc12)CC1CCOC1; OC[C@H]( C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23; c1c[nH]c 2c1c(ncn2)NC(CC3CCOC3)CO; c1c[nH]c2c1c(n cn2)N[C@@H](C[C@H]3CCOC3)CO; OC[CH](C[CH ]1CCOC1)Nc2ncnc3[nH]ccc23 |
(2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12680 |  A1A9M |
1 | C13 H18 N4 O | InChI=1S/C13H18N4O/c1-2-1 1(18)10-4-3-7-17(10)13-9- 5-6-14-12(9)15-8-16-13/h5 -6,8,10-11,18H,2-4,7H2,1H 3,(H,14,15,16)/t10-,11-/m 1/s1; TZOYIYWBSDLREJ-GHMZBOCLSA-N |
CC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23; CCC (O)C1CCCN1c1ncnc2[NH]ccc12; CCC(C1CCCN1c 2c3cc[nH]c3ncn2)O; CC[C@@H](O)[C@H]1CCCN 1c2ncnc3[nH]ccc23; CC[C@H]([C@H]1CCCN1c2 c3cc[nH]c3ncn2)O |
(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol |
| 12681 |  A1A9N |
1 | C12 H18 N4 O | InChI=1S/C12H18N4O/c1-4-9 (12(2,3)17)16-11-8-5-6-13 -10(8)14-7-15-11/h5-7,9,1 7H,4H2,1-3H3,(H2,13,14,15 ,16)/t9-/m1/s1; GNZPGGWINUDORD-SECBINFHSA-N |
CC[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O; CCC(C (C)(C)O)Nc1c2cc[nH]c2ncn1; CC[C@@H](Nc1n cnc2[nH]ccc12)C(C)(C)O; CC[C@H](C(C)(C)O )Nc1c2cc[nH]c2ncn1; CC(C)(O)C(CC)Nc1ncnc 2[NH]ccc21 |
(3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol |
| 12682 |  A1A9O |
1 | C16 H18 N4 O | InChI=1S/C16H18N4O/c1-11( 12-5-3-2-4-6-12)14(9-21)2 0-16-13-7-8-17-15(13)18-1 0-19-16/h2-8,10-11,14,21H ,9H2,1H3,(H2,17,18,19,20) /t11-,14-/m1/s1; AHOXEMKEBHVLHJ-BXUZGUMPSA-N |
C[C@@H]([C@@H](CO)Nc1ncnc2[nH]ccc12)c3cc ccc3; CC(c1ccccc1)C(CO)Nc1ncnc2[NH]ccc21 ; CC(c1ccccc1)C(CO)Nc2c3cc[nH]c3ncn2; C[ C@H](c1ccccc1)[C@@H](CO)Nc2c3cc[nH]c3ncn 2; C[CH]([CH](CO)Nc1ncnc2[nH]ccc12)c3ccc cc3 |
(2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| 12683 |  A1A9P |
1 | C25 H31 Br N6 O | InChI=1S/C25H31BrN6O/c1-1 6-17(2)32(20-7-5-19(26)6- 8-20)24-21(16)23(28-15-29 -24)30-13-9-18(10-14-30)2 2(27)25(33)31-11-3-4-12-3 1/h5-8,15,18,22H,3-4,9-14 ,27H2,1-2H3/t22-/m0/s1; TVTOXROCVZMGPW-QFIPXVFZSA-N |
Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H] (N)C(=O)N5CCCC5)c3c1C; Cc1n(c2ccc(Br)cc2 )c3ncnc(N4CCC(CC4)[CH](N)C(=O)N5CCCC5)c3 c1C; Cc1c(n(c2c1c(ncn2)N3CCC(CC3)[C@@H]( C(=O)N4CCCC4)N)c5ccc(cc5)Br)C; Cc1c(n(c2 c1c(ncn2)N3CCC(CC3)C(C(=O)N4CCCC4)N)c5cc c(cc5)Br)C; NC(C(=O)N1CCCC1)C1CCN(CC1)c1 ncnc2c1c(C)c(C)n2c1ccc(Br)cc1 |
(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one |
| 12684 |  A1A9Q |
1 | C11 H17 N5 O | InChI=1S/C11H17N5O/c1-16( 2)5-8(6-17)15-11-9-3-4-12 -10(9)13-7-14-11/h3-4,7-8 ,17H,5-6H2,1-2H3,(H2,12,1 3,14,15)/t8-/m0/s1; OWZKDXWEDOYBSA-QMMMGPOBSA-N |
CN(C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1; CN(C) C[CH](CO)Nc1ncnc2[nH]ccc12; CN(C)C[C@@H] (CO)Nc1ncnc2[nH]ccc12; CN(C)CC(CO)Nc1ncn c2[NH]ccc21; CN(C)CC(CO)Nc1c2cc[nH]c2ncn 1 |
(2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12685 |  A1A9R |
1 | C12 H13 N5 O S | InChI=1S/C12H13N5OS/c18-6 -8(5-10-13-3-4-19-10)17-1 2-9-1-2-14-11(9)15-7-16-1 2/h1-4,7-8,18H,5-6H2,(H2, 14,15,16,17)/t8-/m0/s1; VOXUMPLFLCOCJT-QMMMGPOBSA-N |
OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1; c1c[nH]c 2c1c(ncn2)NC(Cc3nccs3)CO; c1c[nH]c2c1c(n cn2)N[C@@H](Cc3nccs3)CO; OC[C@H](Cc1sccn 1)Nc2ncnc3[nH]ccc23; OC[CH](Cc1sccn1)Nc2 ncnc3[nH]ccc23 |
(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol |
| 12686 |  A1A9S |
1 | C16 H18 N4 O | InChI=1S/C16H18N4O/c1-11- 4-2-3-5-12(11)8-13(9-21)2 0-16-14-6-7-17-15(14)18-1 0-19-16/h2-7,10,13,21H,8- 9H2,1H3,(H2,17,18,19,20)/ t13-/m1/s1; MNBIKBPOZXHABD-CYBMUJFWSA-N |
Cc1ccccc1CC(CO)Nc2c3cc[nH]c3ncn2; Cc1ccc cc1C[CH](CO)Nc2ncnc3[nH]ccc23; Cc1ccccc1 CC(CO)Nc1ncnc2[NH]ccc21; Cc1ccccc1C[C@H] (CO)Nc2ncnc3[nH]ccc23; Cc1ccccc1C[C@H](C O)Nc2c3cc[nH]c3ncn2 |
(2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12687 |  A1A9T |
2 | C11 H14 N4 O | InChI=1S/C11H14N4O/c16-6- 11(3-1-4-11)15-10-8-2-5-1 2-9(8)13-7-14-10/h2,5,7,1 6H,1,3-4,6H2,(H2,12,13,14 ,15); VIJTZDMICNLQTB-UHFFFAOYSA-N |
OCC1(CCC1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1 c(ncn2)NC3(CCC3)CO; OCC1(CCC1)Nc1ncnc2[N H]ccc21 |
{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol |
| 12688 |  A1A9U |
1 | C16 H18 N4 O | InChI=1S/C16H18N4O/c1-11- 3-2-4-12(7-11)8-13(9-21)2 0-16-14-5-6-17-15(14)18-1 0-19-16/h2-7,10,13,21H,8- 9H2,1H3,(H2,17,18,19,20)/ t13-/m1/s1; YJHZYAPSRHYURN-CYBMUJFWSA-N |
Cc1cccc(C[CH](CO)Nc2ncnc3[nH]ccc23)c1; C c1cccc(c1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc cc(c1)C[C@H](CO)Nc2c3cc[nH]c3ncn2; Cc1cc cc(C[C@H](CO)Nc2ncnc3[nH]ccc23)c1; Cc1cc cc(c1)CC(CO)Nc1ncnc2[NH]ccc21 |
(2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12689 |  A1A9V |
1 | C14 H21 N5 O | InChI=1S/C14H21N5O/c20-9- 11(8-19-6-2-1-3-7-19)18-1 4-12-4-5-15-13(12)16-10-1 7-14/h4-5,10-11,20H,1-3,6 -9H2,(H2,15,16,17,18)/t11 -/m0/s1; YEEGJHOSBGROQX-NSHDSACASA-N |
c1c[nH]c2c1c(ncn2)N[C@@H](CN3CCCCC3)CO; OC[CH](CN1CCCCC1)Nc2ncnc3[nH]ccc23; c1c[ nH]c2c1c(ncn2)NC(CN3CCCCC3)CO; OCC(Nc1nc nc2[NH]ccc21)CN1CCCCC1; OC[C@H](CN1CCCCC 1)Nc2ncnc3[nH]ccc23 |
(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12690 |  A1A9W |
1 | C12 H16 N4 O2 | InChI=1S/C12H16N4O2/c17-5 -10(8-2-4-18-6-8)16-12-9- 1-3-13-11(9)14-7-15-12/h1 ,3,7-8,10,17H,2,4-6H2,(H2 ,13,14,15,16)/t8-,10+/m0/ s1; YNRBKYBYOYEORY-WCBMZHEXSA-N |
c1c[nH]c2c1c(ncn2)NC(CO)C3CCOC3; OC[C@@H ](Nc1ncnc2[nH]ccc12)[C@H]3CCOC3; OCC(Nc1 ncnc2[NH]ccc12)C1CCOC1; OC[CH](Nc1ncnc2[ nH]ccc12)[CH]3CCOC3; c1c[nH]c2c1c(ncn2)N [C@H](CO)[C@H]3CCOC3 |
(2S)-2-[(3R)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| 12691 |  A1A9X |
1 | C12 H14 N4 O | InChI=1S/C12H14N4O/c17-6- 12-3-8(4-12)5-16(12)11-9- 1-2-13-10(9)14-7-15-11/h1 -2,7-8,17H,3-6H2,(H,13,14 ,15)/t8-,12+; PLQVMDMZXURVBG-LYWQIFSTSA-N |
OCC12CC(CN1c3ncnc4[nH]ccc34)C2; c1c[nH]c 2c1c(ncn2)N3CC4CC3(C4)CO; OCC12CC(C1)CN2 c1ncnc2[NH]ccc12 |
[(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol |
| 12692 |  A1A9Y |
1 | C16 H18 N4 O | InChI=1S/C16H18N4O/c1-11- 2-4-12(5-3-11)8-13(9-21)2 0-16-14-6-7-17-15(14)18-1 0-19-16/h2-7,10,13,21H,8- 9H2,1H3,(H2,17,18,19,20)/ t13-/m1/s1; KEMVPXFZWONPAH-CYBMUJFWSA-N |
Cc1ccc(cc1)C[C@H](CO)Nc2c3cc[nH]c3ncn2; Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1; C c1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1; C c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc c(cc1)CC(CO)Nc1ncnc2[NH]ccc21 |
(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12693 |  A1A9Z |
1 | C16 H18 N4 O | InChI=1S/C16H18N4O/c1-11- 2-4-12(5-3-11)8-13(9-21)2 0-16-14-6-7-17-15(14)18-1 0-19-16/h2-7,10,13,21H,8- 9H2,1H3,(H2,17,18,19,20)/ t13-/m0/s1; KEMVPXFZWONPAH-ZDUSSCGKSA-N |
Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1; C c1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1; Cc1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1c cc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2; Cc1 ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21 |
(2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| 12694 |  A1AA0 |
2 | C28 H28 F3 N5 O3 | InChI=1S/C28H28F3N5O3/c1- 14(2)8-22(35(3)25(37)21-9 -16-18(29)10-19(30)23(31) 24(16)33-21)26(38)36-13-2 8(11-15(36)12-32)17-6-4-5 -7-20(17)34-27(28)39/h4-7 ,9-10,12,14-15,22,32-33H, 8,11,13H2,1-3H3,(H,34,39) /b32-12+/t15-,22+,28+/m1/ s1; HTIJRVKDMBVLCG-RAAJOXOESA-N |
Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C )C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O; [H]/ N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N (C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5cccc c5NC2=O; CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F )c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C( =O)Nc5ccccc45; CC(C)C[C@H](N(C)C(=O)c1[n H]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@ H]3C=N)C(=O)Nc5ccccc45; CC(C)CC(C(=O)N1C C2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c( cc(c(c5[nH]4)F)F)F |
4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide; EDP-235 |
| 12695 |  A1AA1 |
1 | C15 H21 N O2 | InChI=1S/C15H21NO2/c1-11( 17)16-14-9-7-13(8-10-14)1 5(18)12-5-3-2-4-6-12/h7-1 0,12,15,18H,2-6H2,1H3,(H, 16,17)/t15-/m1/s1; JGDCZRXYVXBBMP-OAHLLOKOSA-N |
CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2; OC(c1 ccc(NC(C)=O)cc1)C1CCCCC1; CC(=O)Nc1ccc(c c1)[CH](O)C2CCCCC2; CC(=O)Nc1ccc(cc1)[C@ @H](C2CCCCC2)O; CC(=O)Nc1ccc(cc1)C(C2CCC CC2)O |
N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide |
| 12696 |  A1AA2 |
1 | C21 H21 Cl F5 N3 O4 | InChI=1S/C21H21ClF5N3O4/c 1-3-30(7-8-31)20(33)28-16 -10-17(34-11(2)21(25,26)2 7)12(9-15(16)24)19(32)29- 18-13(22)5-4-6-14(18)23/h 4-6,9-11,31H,3,7-8H2,1-2H 3,(H,28,33)(H,29,32)/t11- /m0/s1; LBIUCQQLEKERKJ-NSHDSACASA-N |
CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc 2Cl)F)OC(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc( c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F )(F)F; CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F) (F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl; Clc1ccc c(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1O C(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(O[CH](C )C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl |
N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide |
| 12697 |  A1AA3 |
1 | C16 H14 N4 | InChI=1S/C16H14N4/c17-13- 4-6-19-15(9-13)11-2-1-3-1 2(8-11)16-10-14(18)5-7-20 -16/h1-10H,(H2,17,19)(H2, 18,20); XLXGLQRJMSGVPH-UHFFFAOYSA-N |
Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3; c1cc(c c(c1)c2cc(ccn2)N)c3cc(ccn3)N; Nc1cc(ncc1 )c1cc(ccc1)c1cc(N)ccn1 |
(2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine) |
| 12698 |  A1AA6 |
1 | C9 H10 Cl N O2 | InChI=1S/C9H10ClNO2/c1-2- 13-9(12)11-8-5-3-4-7(10)6 -8/h3-6H,2H2,1H3,(H,11,12 ); LBVUCHGNHUEOFH-UHFFFAOYSA-N |
Clc1cc(NC(=O)OCC)ccc1; CCOC(=O)Nc1cccc(c 1)Cl; CCOC(=O)Nc1cccc(Cl)c1 |
ethyl (3-chlorophenyl)carbamate |
| 12699 |  A1AA7 CHEMBL1902354 |
1 | C16 H23 N O | InChI=1S/C16H23NO/c1-13(2 )16(18)17-10-8-15(9-11-17 )12-14-6-4-3-5-7-14/h3-7, 13,15H,8-12H2,1-2H3; VACPZZBFCLJGKU-UHFFFAOYSA-N |
O=C(C(C)C)N1CCC(Cc2ccccc2)CC1; CC(C)C(=O )N1CCC(CC1)Cc2ccccc2 |
1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one |
| 12700 |  A1AA8 |
3 | C7 H8 N2 O S | InChI=1S/C7H8N2OS/c1-11-7 -5(6(8)10)3-2-4-9-7/h2-4H ,1H3,(H2,8,10); YDYXNHSKBIZKFD-UHFFFAOYSA-N |
CSc1ncccc1C(N)=O; CSc1c(cccn1)C(=O)N | 2-(methylsulfanyl)pyridine-3-carboxamide |
| 12701 |  A1AA9 CHEMBL1457078 |
1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c13-12 (15)10-6-2-3-7-11(10)14-8 -4-1-5-9-14/h2-3,6-7H,1,4 -5,8-9H2,(H2,13,15); VTXYPPVXMJMLCY-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)N)N2CCCCC2; NC(=O)c1cccc c1N1CCCCC1; NC(=O)c1ccccc1N2CCCCC2 |
2-(piperidin-1-yl)benzamide |
| 12702 |  A1AAA |
1 | C17 H18 N8 | InChI=1S/C17H18N8/c1-10-8 -25(3)23-17(10)22-15-5-11 -4-13(14-7-19-9-24(14)2)2 1-16(18)12(11)6-20-15/h4- 9H,1-3H3,(H2,18,21)(H,20, 22,23); XPTAASNOZLTEFS-UHFFFAOYSA-N |
Cn1cc(C)c(Nc2ncc3c(c2)cc(nc3N)c2cncn2C)n 1; Cc1cn(nc1Nc2cc3cc(nc(c3cn2)N)c4cncn4C )C; Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn 4C)n1 |
(3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine |
| 12703 |  A1AAB |
4 | C19 H17 F3 N8 O2 S | InChI=1S/C19H17F3N8O2S/c1 -9(32-3)14-13(8-24-17-15( 14)27-10(2)33-17)29-18(31 )28-11-6-12(19(20,21)22)1 6(23-7-11)30-25-4-5-26-30 /h4-9H,1-3H3,(H2,28,29,31 ); UVUPDKHEDALPJC-UHFFFAOYSA-N |
Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4ncc n4)C(F)(F)F)C(C)OC; CO[CH](C)c1c(NC(=O)N c2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc1 4; Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4 nccn4)C(F)(F)F)[C@H](C)OC; FC(F)(F)c1cc( cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)O C; CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c (c2)C(F)(F)F)cnc4sc(C)nc14 |
N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea |
| 12704 |  A1AAC CHEMBL3989868 DB11652 |
1 | C26 H24 N8 O2 | InChI=1S/C26H24N8O2/c1-16 -10-17(5-7-22(16)36-19-8- 9-34-23(12-19)28-15-30-34 )31-24-20-11-18(4-6-21(20 )27-14-29-24)32-25-33-26( 2,3)13-35-25/h4-12,14-15H ,13H2,1-3H3,(H,32,33)(H,2 7,29,31); SDEAXTCZPQIFQM-UHFFFAOYSA-N |
Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)c cc1Oc5ccn6ncnc6c5; Cc1cc(ccc1Oc2ccn3c(c2 )ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C; CC1(C)N=C(Nc2cc3c(Nc4cc(C)c(Oc5cc6ncnn6c c5)cc4)ncnc3cc2)OC1 |
Tucatinib; N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine; Tukysa; ONT-380; ARRY-380 |
| 12705 |  A1AAD CHEMBL5769331 |
2 | C35 H34 Cl F7 N10 O3 | InChI=1S/C35H34ClF7N10O3/ c1-32(2,35(41,42)43)16-34 (20-6-3-18(4-7-20)24-14-4 6-53(50-24)21-8-9-21)28(5 4)51(30(44)48-34)25(15-56 -31(55)49-33(11-12-33)27( 37)38)19-5-10-23(36)22(13 -19)26-45-17-47-52(26)29( 39)40/h3-7,10,13-14,17,21 ,25,27,29H,8-9,11-12,15-1 6H2,1-2H3,(H2,44,48)(H,49 ,55)/t25-,34-/m1/s1; PZNXPIKYOCIJGV-QCBOHVIISA-N |
CC(C)(CC1(C(=O)N(C(=N)N1)C(COC(=O)NC2(CC 2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)c5ccc (cc5)c6cnn(n6)C7CC7)C(F)(F)F; CC(C)(C[C@ @]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c 3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5 )c6cnn(n6)C7CC7)C(F)(F)F; [H]/N=C\1/N[C@ ](C(=O)N1[C@H](COC(=O)NC2(CC2)C(F)F)c3cc c(c(c3)c4ncnn4C(F)F)Cl)(CC(C)(C)C(F)(F)F )c5ccc(cc5)c6cnn(n6)C7CC7; CC(C)(C[C]1(N C(=N)N([CH](COC(=O)NC2(CC2)C(F)F)c3ccc(C l)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn (n6)C7CC7)C(F)(F)F; FC(F)n1ncnc1c1cc(ccc 1Cl)C(COC(=O)NC1(CC1)C(F)F)N1C(=O)C(CC(C )(C)C(F)(F)F)(NC1=N)c1ccc(cc1)c1cnn(n1)C 1CC1 |
(2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate |
| 12706 |  A1AAE |
1 | C14 H16 N6 | InChI=1S/C14H16N6/c1-3-17 -13-5-9-4-11(12-7-16-8-20 (12)2)19-14(15)10(9)6-18- 13/h4-8H,3H2,1-2H3,(H2,15 ,19)(H,17,18); ZZRQLAUQECWGOR-UHFFFAOYSA-N |
Cn1cncc1c1nc(N)c2cnc(NCC)cc2c1; CCNc1cc2 cc(nc(N)c2cn1)c3cncn3C; CCNc1cc2cc(nc(c2 cn1)N)c3cncn3C |
(3M)-N~6~-ethyl-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine |
| 12707 |  A1AAF CHEMBL4066973 |
1 | C20 H18 Cl N5 O4 S | InChI=1S/C20H18ClN5O4S/c1 -22-17-13-18(25-12(24-17) 6-4-9-3-5-11(21)31-9)26(8 -23-13)14-10-7-20(10,19(2 9)30-2)16(28)15(14)27/h3, 5,8,10,14-16,27-28H,7H2,1 -2H3,(H,22,24,25)/t10?,14 ?,15?,16?,20-/m0/s1; OXHKHNQYCDYUIU-LJARFEBYSA-N |
CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H ]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC; CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O) [C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5; CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5C C5(C(C4O)O)C(=O)OC; CNc1nc(nc2n(cnc12)[C H]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C# Cc5sc(Cl)cc5; Clc1ccc(C#Cc2nc(NC)c3ncn(C 4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1 |
methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate |
| 12708 |  A1AAG |
1 | C14 H25 N2 O8 P | InChI=1S/C14H25N2O8P/c1-3 -15-13(20)11(16-9(2)17)6- 7-25(23,24)8-10(14(21)22) 4-5-12(18)19/h10-11H,3-8H 2,1-2H3,(H,15,20)(H,16,17 )(H,18,19)(H,21,22)(H,23, 24)/t10-,11+/m1/s1; FBTVOHNDHFNRHH-MNOVXSKESA-N |
CCNC(=O)[CH](CC[P](O)(=O)C[CH](CCC(O)=O) C(O)=O)NC(C)=O; CCNC(=O)[C@H](CC[P](O)(= O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O; CCNC( =O)[C@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O )O)NC(=O)C; CCNC(=O)C(CCP(=O)(CC(CCC(=O) O)C(=O)O)O)NC(=O)C; OC(=O)CCC(CP(=O)(O)C CC(NC(C)=O)C(=O)NCC)C(=O)O |
(2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
| 12709 |  A1AAJ |
1 | C8 H15 N O6 | InChI=1S/C8H15NO6/c1-3(11 )9-5-7(13)6(12)4(2-10)15- 8(5)14/h4-8,10,12-14H,2H2 ,1H3,(H,9,11)/t4-,5+,6+,7 -,8-/m1/s1; OVRNDRQMDRJTHS-DWOUCZDBSA-N |
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O )[C@@H]1O; CC(=O)N[CH]1[CH](O)O[CH](CO)[ CH](O)[CH]1O; OC1OC(CO)C(O)C(O)C1NC(C)=O ; CC(=O)NC1C(C(C(OC1O)CO)O)O; CC(=O)N[C@ H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O |
N-Acetyl-D-Talosamine |
| 12710 |  A1AAK CHEMBL4802585 DB21568 |
3 | C42 H54 N4 O6 | InChI=1S/C42H54N4O6/c47-4 0(48)37(34-10-13-43-22-34 )19-28-4-1-7-31(16-28)25- 46(26-32-8-2-5-29(17-32)2 0-38(41(49)50)35-11-14-44 -23-35)27-33-9-3-6-30(18- 33)21-39(42(51)52)36-12-1 5-45-24-36/h1-9,16-18,34- 39,43-45H,10-15,19-27H2,( H,47,48)(H,49,50)(H,51,52 )/t34-,35-,36-,37-,38-,39 -/m0/s1; BRLGERLDHZRETI-BGBFCPIGSA-N |
c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3C CNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCN C5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O; OC (=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C @H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H ]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6; OC(=O) [CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3 )C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O) =O)c4)c1)[CH]6CCNC6; O=C(O)C(Cc1cccc(c1) CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC (C2CCNC2)C(=O)O)ccc1)C1CCNC1; c1cc(cc(c1 )CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc (c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O |
muvalaplin ; (2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate} |
| 12711 |  A1AAL |
1 | C27 H27 N3 O6 | InChI=1S/C27H27N3O6/c1-3- 30-24-23(25(31)29-27(30)3 3)22-18-10-5-7-12-20(18)3 5-14-8-13-34-19-11-6-4-9- 17(19)15-36-26(32)21(22)1 6(2)28-24/h4-7,9-12,22,28 H,3,8,13-15H2,1-2H3,(H,29 ,31,33)/t22-/m1/s1; RGIXLJBDKWVKHS-JOCHJYFZSA-N |
CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccccc4 OCCCOc5ccccc5COC3=O)C; CCN1C(=O)NC(=O)C2 =C1NC(=C3[CH]2c4ccccc4OCCCOc5ccccc5COC3= O)C; O=C1OCc2ccccc2OCCCOc2ccccc2C2C1=C(C )NC=1N(CC)C(=O)NC(=O)C=12; CCN1C2=C(C3c4 ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O )NC1=O; CCN1C2=C([C@@H]3c4ccccc4OCCCOc5c cccc5COC(=O)C3=C(N2)C)C(=O)NC1=O |
(4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione |
| 12712 |  A1AAM |
2 | C27 H34 N4 O5 | InChI=1S/C27H34N4O5/c32-2 5(33)23(19-7-9-28-15-19)1 3-17-3-1-5-21(11-17)30-27 (36)31-22-6-2-4-18(12-22) 14-24(26(34)35)20-8-10-29 -16-20/h1-6,11-12,19-20,2 3-24,28-29H,7-10,13-16H2, (H,32,33)(H,34,35)(H2,30, 31,36)/t19-,20-,23-,24-/m 0/s1; HICCAHJBPZUBFA-TZYAJKAJSA-N |
OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([ CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4; O=C(O )C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(= O)O)ccc1)C1CCNC1; c1cc(cc(c1)NC(=O)Nc2cc cc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H] ([C@H]4CCNC4)C(=O)O; c1cc(cc(c1)NC(=O)Nc 2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C( =O)O; OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc (C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4 CCNC4 |
(2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}; LY3441732 |
| 12713 |  A1AAN |
2 | C27 H37 N7 O13 P3 S | InChI=1S/C27H36N7O13P3S/c 1-17-23(10-12-46-50(43,44 )47-49(40,41)42)51-26(33( 17)15-20-14-29-18(2)30-24 (20)28)27(3,37)48(38,39)4 5-11-9-21-16-34(32-31-21) 22(25(35)36)13-19-7-5-4-6 -8-19/h4-8,14,16,22,37H,9 -13,15H2,1-3H3,(H6-,28,29 ,30,35,36,38,39,40,41,42, 43,44)/p+1/t22-,27+/m1/s1; SNCWGRJABBQATK-AMGIVPHBSA-O |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)( O)=O)sc2[C](C)(O)[P](O)(=O)OCCc3cn(nn3)[ CH](Cc4ccccc4)C(O)=O)c(N)n1; Cc1ncc(C[n+ ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@ @](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4c cccc4)C(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc (nc2N)C)C(C)(O)P(=O)(O)OCCc3cn(nn3)C(Cc4 ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1 c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O) (O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(=O)O)CC OP(=O)(O)OP(=O)(O)O; OP(=O)(OCCc1cn(nn1) C(Cc1ccccc1)C(=O)O)C(C)(O)c1sc(CCOP(=O)( O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N |
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| 12714 |  A1AAO |
13 | C41 H36 Cl F8 N7 O5 S2 | InChI=1S/C41H36ClF8N7O5S2 /c1-40(2,63(3,59)60)11-10 -22-4-7-24(25-8-9-28(42)3 3-36(25)56(17-30(45)46)54 -39(33)55-64(61,62)23-5-6 -23)34(51-22)29(14-19-12- 20(43)15-21(44)13-19)52-3 1(58)18-57-37-32(35(53-57 )38(47)48)26-16-27(26)41( 37,49)50/h4,7-9,12-13,15, 23,26-27,29-30,38H,5-6,14 ,16-18H2,1-3H3,(H,52,58)( H,54,55)/t26-,27+,29-/m0/ s1; CPCUUUACFKQOHY-GKRYNVPLSA-N |
CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC (=O)Cn3c4c(c(n3)C(F)F)C5CC5C4(F)F)c6ccc( c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O) (=O)C; CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F) cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[CH]5C[CH]5C (F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8 )nn(CC(F)F)c67)[S](C)(=O)=O; CC(C)(C#Cc1 ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3 c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc (c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O )(=O)C; CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc( F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@ H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C 8CC8)nn(CC(F)F)c67)[S](C)(=O)=O; O=S(=O) (Nc1nn(CC(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C) (C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O )Cn1nc(c2c1C(F)(F)C1CC12)C(F)F)C1CC1 |
N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide; GS-CA1 |
| 12715 |  A1AAQ |
0 | C21 H21 N5 O2 | InChI=1S/C21H21N5O2/c22-2 0(23)14-4-8-18(9-5-14)27- 12-16-2-1-3-17(26-16)13-2 8-19-10-6-15(7-11-19)21(2 4)25/h1-11H,12-13H2,(H3,2 2,23)(H3,24,25); UDMQJIVHWQYKTJ-UHFFFAOYSA-N |
NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N) n2)cc1; [H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc 2)COc3ccc(cc3)/C(=N\[H])/N; c1cc(nc(c1)C Oc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N; N= C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N) N)n1 |
4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide) |
| 12716 |  A1AAR CHEMBL5574106 |
1 | C20 H24 N4 O3 | InChI=1S/C20H24N4O3/c1-12 -3-8-17(14-4-6-16(25)7-5- 14)24(11-12)20(27)19(26)2 3-15-9-13(2)18(21)22-10-1 5/h4-7,9-10,12,17,25H,3,8 ,11H2,1-2H3,(H2,21,22)(H, 23,26)/t12-,17+/m0/s1; HMVOCICCTIDOOG-YVEFUNNKSA-N |
C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C )c2)c3ccc(O)cc3; CC1CCC(c2ccc(O)cc2)N(C1 )C(=O)C(=O)Nc1cc(C)c(N)nc1; C[C@H]1CC[C@ @H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc (O)cc3; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H]( CC[C@@H]2c3ccc(cc3)O)C; Cc1cc(cnc1N)NC(= O)C(=O)N2CC(CCC2c3ccc(cc3)O)C |
N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| 12717 |  A1AAS CHEMBL5566949 |
1 | C18 H22 N4 O2 | InChI=1S/C18H22N4O2/c1-13 -10-14(12-19-11-13)20-17( 23)18(24)22-9-4-3-6-16(22 )15-7-5-8-21(15)2/h5,7-8, 10-12,16H,3-4,6,9H2,1-2H3 ,(H,20,23)/t16-/m1/s1; LOEKIZPFXJEWMS-MRXNPFEDSA-N |
Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C; Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C) c3; Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c 3cccn3C; Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc 3cncc(C)c3; O=C(C(=O)Nc1cc(C)cnc1)N1CCCC C1c1cccn1C |
N-(5-methylpyridin-3-yl)-2-[(2R)-2-(1-methyl-1H-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide |
| 12718 |  A1AAT CHEMBL5583893 |
1 | C20 H24 N4 O2 | InChI=1S/C20H24N4O2/c1-13 -8-9-17(15-6-4-3-5-7-15)2 4(12-13)20(26)19(25)23-16 -10-14(2)18(21)22-11-16/h 3-7,10-11,13,17H,8-9,12H2 ,1-2H3,(H2,21,22)(H,23,25 )/t13-,17+/m0/s1; NMFOHKBBJRAXGJ-SUMWQHHRSA-N |
Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H] 2c3ccccc3)C; Cc1cc(cnc1N)NC(=O)C(=O)N2CC (CCC2c3ccccc3)C; C[CH]1CC[CH](N(C1)C(=O) C(=O)Nc2cnc(N)c(C)c2)c3ccccc3; C[C@H]1CC [C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3 ccccc3; CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)N c1cc(C)c(N)nc1 |
N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide |
| 12719 |  A1AAU CHEMBL5573664 |
1 | C20 H22 N4 O3 | InChI=1S/C20H22N4O3/c1-13 -7-8-17(14-5-3-2-4-6-14)2 4(12-13)20(27)19(26)23-16 -9-15(18(21)25)10-22-11-1 6/h2-6,9-11,13,17H,7-8,12 H2,1H3,(H2,21,25)(H,23,26 )/t13-,17+/m0/s1; WOYROHAMDDQRBO-SUMWQHHRSA-N |
CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc 1)C(N)=O; CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cn c2)C(=O)N)c3ccccc3; C[C@H]1CC[C@@H](N(C1 )C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3; C [CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C( N)=O)c3ccccc3; C[C@H]1CC[C@@H](N(C1)C(=O )C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3 |
5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide |
| 12720 |  A1AAV CHEMBL5573027 |
1 | C21 H23 N5 O2 S | InChI=1S/C21H23N5O2S/c1-1 2-3-5-17(14-4-6-18-16(8-1 4)24-11-29-18)26(10-12)21 (28)20(27)25-15-7-13(2)19 (22)23-9-15/h4,6-9,11-12, 17H,3,5,10H2,1-2H3,(H2,22 ,23)(H,25,27)/t12-,17+/m0 /s1; NXXBDYHMHHINFC-YVEFUNNKSA-N |
C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C )c2)c3ccc4scnc4c3; C[C@H]1CC[C@@H](N(C1) C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3; Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c (c3)ncs4)C; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C @H](CC[C@@H]2c3ccc4c(c3)ncs4)C; Cc1cc(cn c1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1 |
N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide; TNG908 |
| 12721 |  A1AAW |
1 | C24 H26 N6 O | InChI=1S/C24H26N6O/c1-4-2 2(31)29-7-9-30(10-8-29)24 -18-11-16(3)17(12-21(18)2 5-14-26-24)23-15(2)5-6-20 -19(23)13-27-28-20/h5-6,1 1-14H,4,7-10H2,1-3H3,(H,2 7,28); YBVLCRFLZWBNTJ-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(cc c5c4c[nH]n5)C)C; CCC(=O)N1CCN(CC1)c2ncnc 3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45; CCC(=O )N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34 )c(C)cc21 |
1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
| 12722 |  A1AAX |
4 | C30 H45 N7 O23 P4 | InChI=1S/C30H45N7O23P4/c3 1-26-21-28(34-12-33-26)37 (13-35-21)30-25(59-62(48, 49)50)23(45)16(58-30)11-5 6-64(53,54)60-63(51,52)55 -10-15-22(44)24(46)29(57- 15)36-5-1-17(14(9-36)27(3 2)47)61(6-2-18(38)39,7-3- 19(40)41)8-4-20(42)43/h1, 5,9,12-13,15-17,22-25,29- 30,44-46,61H,2-4,6-8,10-1 1H2,(H2,32,47)(H,38,39)(H ,40,41)(H,42,43)(H,51,52) (H,53,54)(H2,31,33,34)(H2 ,48,49,50)/t15-,16-,17-,2 2-,23-,24-,25-,29-,30-/m1 /s1; JKBBAKXQOZUNQB-OUZSCQEMSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N )P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP( =O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[PH](CCC( O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P] (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P] (O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O) [CH]2O; O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C =CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)O CC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O) C(O)C1O; 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)N5C=C[C@H](C(= C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O) O)O)O)OP(=O)(O)O)N; NC(=O)C1=CN(C=C[C@H] 1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H] 2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O [C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5 c(N)ncnc45)[C@@H](O)[C@H]2O |
3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid |
| 12723 |  A1AAY |
2 | C28 H26 N4 O | InChI=1S/C28H26N4O/c1-31( 2)23-16-17-32(19-23)28(33 )22-13-15-27-25(18-22)26( 29-30-27)14-12-21-10-6-7- 11-24(21)20-8-4-3-5-9-20/ h3-11,13,15,18,23H,16-17, 19H2,1-2H3,(H,29,30)/t23- /m1/s1; ZRBBUAGMFWALNG-HSZRJFAPSA-N |
CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C #Cc4ccccc4c5ccccc5; CN(C)[CH]1CCN(C1)C(= O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2; CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[ nH]3)C#Cc4ccccc4c5ccccc5; CN(C)C1CCN(C1) C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1cccc c1; CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc (C#Cc4ccccc4c5ccccc5)c3c2 |
{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone |
| 12724 |  A1AAZ |
0 | C10 H15 N2 O7 P S | InChI=1S/C10H15N2O7PS/c1- 5-3-12(10(21)11-9(5)14)8- 2-6(13)7(19-8)4-18-20(15, 16)17/h3,6-8,13H,2,4H2,1H 3,(H,11,14,21)(H2,15,16,1 7)/t6-,7+,8+/m0/s1; YXUUMJVYADJTIF-XLPZGREQSA-N |
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O 2)C(=S)NC1=O; O=P(O)(O)OCC1OC(CC1O)N1C=C (C)C(=O)NC1=S; CC1=CN(C(=S)NC1=O)[C@H]2C [C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(C( =S)NC1=O)C2CC(C(O2)COP(=O)(O)O)O; CC1=CN ([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2) C(=S)NC1=O |
2-thio-thymidine |
| 12725 |  A1AB0 CHEMBL1770738 |
1 | C11 H10 N2 | InChI=1S/C11H10N2/c12-10- 6-7-13-11(8-10)9-4-2-1-3- 5-9/h1-8H,(H2,12,13); CHVKPWIABFICLK-UHFFFAOYSA-N |
Nc1ccnc(c1)c2ccccc2; Nc1ccnc(c1)c1ccccc1 ; c1ccc(cc1)c2cc(ccn2)N |
2-phenylpyridin-4-amine |
| 12726 |  A1AB1 |
2 | C25 H21 F2 N3 O6 | InChI=1S/C25H21F2N3O6/c1- 33-20-3-5-28-13-16(20)25( 32)30-14-9-17(26)24(18(27 )10-14)36-21-4-6-29-19-12 -22(34-2)23(11-15(19)21)3 5-8-7-31/h3-6,9-13,31H,7- 8H2,1-2H3,(H,30,32); RKCHWRYEFHSLOC-UHFFFAOYSA-N |
COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3 cc(c(c4)OC)OCCO)F; COc1cc2nccc(Oc3c(F)cc (NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO; O=C(Nc 1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1 )c1cnccc1OC |
N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide |
| 12727 |  A1AB3 CHEMBL4159258 |
0 | C17 H14 N6 O S | InChI=1S/C17H14N6OS/c18-1 5(19)8-1-2-9-10(7-8)23-17 (22-9)12-4-3-11(24-12)13- 5-6-14(25-13)16(20)21/h1- 7H,(H3,18,19)(H3,20,21)(H ,22,23); UUWSLLFRNHISGE-UHFFFAOYSA-N |
NC(=N)c1sc(cc1)c2oc(cc2)c3[nH]c4cc(ccc4n 3)C(N)=N; NC(=N)c1ccc(s1)c1oc(cc1)c1nc2c cc(cc2[NH]1)C(=N)N; [H]/N=C(/c1ccc2c(c1) [nH]c(n2)c3ccc(o3)c4ccc(s4)/C(=N\[H])/N) \N; c1cc2c(cc1C(=N)N)[nH]c(n2)c3ccc(o3)c 4ccc(s4)C(=N)N |
(2M)-2-[(5P)-5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-1H-benzimidazole-6-carboximidamide |
| 12728 |  A1AB5 CHEMBL275006 |
8 | C17 H15 N3 O2 | InChI=1S/C17H15N3O2/c1-10 -6-12-7-15-16(22-9-21-15) 8-14(12)17(20-19-10)11-2- 4-13(18)5-3-11/h2-5,7-8H, 6,9,18H2,1H3; LFBZZHVSGAHQPP-UHFFFAOYSA-N |
CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1; Nc 1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21; CC1= NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N |
4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline |
| 12729 |  A1AB6 |
1 | C25 H19 F5 N4 O3 | InChI=1S/C25H19F5N4O3/c26 -19-7-10-21(22(27)11-19)2 4(36,13-34-15-31-14-33-34 )12-32-23(35)18-3-1-16(2- 4-18)17-5-8-20(9-6-17)37- 25(28,29)30/h1-11,14-15,3 6H,12-13H2,(H,32,35)/t24- /m0/s1; QMPFWCWUYMNPNU-DEOSSOPVSA-N |
c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NCC(Cn 3cncn3)(c4ccc(cc4F)F)O; O[C](CNC(=O)c1cc c(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4cc c(F)cc4F; OC(CNC(=O)c1ccc(cc1)c1ccc(OC(F )(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F; c1cc(c cc1c2ccc(cc2)OC(F)(F)F)C(=O)NC[C@](Cn3cn cn3)(c4ccc(cc4F)F)O; O[C@@](CNC(=O)c1ccc (cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc (F)cc4F |
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide |
| 12730 |  A1AB7 CHEMBL5565409 |
3 | C24 H29 N7 O4 | InChI=1S/C24H29N7O4/c1-16 -18(23(29-30(16)2)24(34)2 8-15-21(32)33)6-13-35-19- 4-3-7-27-22(19)17-5-8-26- 20(14-17)31-11-9-25-10-12 -31/h3-5,7-8,14,25H,6,9-1 3,15H2,1-2H3,(H,28,34)(H, 32,33); DIEPVGQTGONRKV-UHFFFAOYSA-N |
Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3c cnc(c3)N4CCNCC4; O=C(NCC(=O)O)c1nn(C)c(C )c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1; Cn1nc( C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4C CNCC4)c1C |
N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine |
| 12731 |  A1AB8 CHEMBL5570385 |
3 | C31 H36 N6 O3 | InChI=1S/C31H36N6O3/c1-22 -25(30(34-35(22)2)31(38)3 7-16-19-39-20-17-37)10-18 -40-27-8-7-23-5-3-4-6-26( 23)29(27)24-9-11-33-28(21 -24)36-14-12-32-13-15-36/ h3-9,11,21,32H,10,12-20H2 ,1-2H3; DUUNCVRAOLWCAR-UHFFFAOYSA-N |
Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c 5ccnc(c5)N6CCNCC6)c1C; O=C(c1nn(C)c(C)c1 CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CC OCC1; Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc 4ccccc4c3c5ccnc(c5)N6CCNCC6 |
{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone |
| 12732 |  A1AB9 |
15 | C13 H8 Cl N5 O | InChI=1S/C13H8ClN5O/c14-1 2-9(5-15)13(17-6-16-12)18 -8-1-2-10-7(3-8)4-11(20)1 9-10/h1-3,6H,4H2,(H,19,20 )(H,16,17,18); NYUGSENNHNQLPG-UHFFFAOYSA-N |
c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)CC(=O)N2; C lc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N; N#Cc1c (Cl)ncnc1Nc1cc2CC(=O)Nc2cc1 |
4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile |
| 12733 |  A1ABA |
1 | C12 H14 F3 N O2 | InChI=1S/C12H14F3NO2/c13- 12(14,15)10-1-2-11(9(7-10 )8-17)16-3-5-18-6-4-16/h1 -2,7,17H,3-6,8H2; KYVJYGRFMSNHDV-UHFFFAOYSA-N |
OCc1cc(ccc1N2CCOCC2)C(F)(F)F; c1cc(c(cc1 C(F)(F)F)CO)N2CCOCC2; FC(F)(F)c1cc(CO)c( cc1)N1CCOCC1 |
[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol |
| 12734 |  A1ABB |
1 | C9 H6 O3 S | InChI=1S/C9H6O3S/c10-9(11 )8-4-3-7(13-8)6-2-1-5-12- 6/h1-5H,(H,10,11); ZASUJVQPFQRFPQ-UHFFFAOYSA-N |
OC(=O)c1ccc(s1)c1occc1; OC(=O)c1sc(cc1)c 2occc2; c1cc(oc1)c2ccc(s2)C(=O)O |
(5P)-5-(furan-2-yl)thiophene-2-carboxylic acid |
| 12735 |  A1ABC |
1 | C10 H13 N O2 S | InChI=1S/C10H13NO2S/c1-14 (12,13)11-8-4-6-9-5-2-3-7 -10(9)11/h2-3,5,7H,4,6,8H 2,1H3; ZOPZYWPRKRGGTC-UHFFFAOYSA-N |
CS(=O)(=O)N1CCCc2ccccc21; C[S](=O)(=O)N1 CCCc2ccccc12; CS(=O)(=O)N1CCCc2c1cccc2 |
1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline |
| 12736 |  A1ABD CHEMBL253341 |
1 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-2-10 -8-5-3-7(4-6-8)9(11)12/h3 -6,10H,2H2,1H3,(H,11,12); SWXFMMWYVSYQGF-UHFFFAOYSA-N |
CCNc1ccc(cc1)C(O)=O; CCNc1ccc(cc1)C(=O)O | 4-(ethylamino)benzoic acid |
| 12737 |  A1ABE CHEMBL5219161 |
0 | C11 H8 O3 | InChI=1S/C11H8O3/c12-11(1 3)9-4-1-3-8(7-9)10-5-2-6- 14-10/h1-7H,(H,12,13); RQVVFGRDMHDHNI-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2occc2; c1cc(cc(c1)C(=O )O)c2ccco2; O=C(O)c1cccc(c1)c1ccco1 |
(3M)-3-(furan-2-yl)benzoic acid |
| 12738 |  A1ABF |
1 | C12 H8 N2 O | InChI=1S/C12H8N2O/c13-9-1 0-4-6-11(7-5-10)15-12-3-1 -2-8-14-12/h1-8H; ZVQAOOXNUVKQML-UHFFFAOYSA-N |
N#Cc1ccc(cc1)Oc1ccccn1; c1ccnc(c1)Oc2ccc (cc2)C#N; N#Cc1ccc(Oc2ccccn2)cc1 |
4-[(pyridin-2-yl)oxy]benzonitrile |
| 12739 |  A1ABG CHEMBL1872381 |
1 | C15 H17 N3 S | InChI=1S/C15H17N3S/c1-16- 15(19)18(11-13-6-3-2-4-7- 13)12-14-8-5-9-17-10-14/h 2-10H,11-12H2,1H3,(H,16,1 9); DSMRJWBOXYJVMG-UHFFFAOYSA-N |
CNC(=S)N(Cc1ccccc1)Cc2cccnc2; CNC(=S)N(C c1ccccc1)Cc1cccnc1 |
N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea |
| 12740 |  A1ABH |
1 | C14 H10 Cl F N2 O | InChI=1S/C14H10ClFN2O/c15 -9-5-3-6-10(16)12(9)13-17 -11-7-2-1-4-8(11)14(19)18 -13/h1-7,13,17H,(H,18,19) /t13-/m0/s1; DUZLGCVFNSELGL-ZDUSSCGKSA-N |
Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2; c1 ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F; c1ccc 2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F; Fc1c ccc(Cl)c1C1Nc2ccccc2C(=O)N1; Fc1cccc(Cl) c1[CH]2NC(=O)c3ccccc3N2 |
(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one |
| 12741 |  A1ABI |
1 | C16 H19 N O4 | InChI=1S/C16H19NO4/c1-4-2 0-16(19)12-8-17(10(3)18)1 3-11-7-5-6-9(2)14(11)21-1 5(12)13/h5-7,12-13,15H,4, 8H2,1-3H3/t12-,13+,15+/m1 /s1; ZKBHRRUVLLYBJN-IPYPFGDCSA-N |
O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O; C COC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C (C)=O; CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O )C; CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c( C)cccc23)C(C)=O; CCOC(=O)[C@@H]1CN([C@@H ]2[C@H]1Oc3c2cccc3C)C(=O)C |
ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate |
| 12742 |  A1ABJ |
1 | C10 H13 N O4 S | InChI=1S/C10H13NO4S/c12-6 -5-11-7-9(13)8-3-1-2-4-10 (8)16(11,14)15/h1-4,9,12- 13H,5-7H2/t9-/m0/s1; JXKGNMMMIUVTPS-VIFPVBQESA-N |
OC1CN(CCO)S(=O)(=O)c2ccccc21; OCCN1C[C@H ](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)C(CN( S2(=O)=O)CCO)O; OCCN1C[CH](O)c2ccccc2[S] 1(=O)=O; c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC O)O |
(4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione |
| 12743 |  A1ABK |
2 | C13 H17 N O5 S | InChI=1S/C13H17NO5S/c1-3- 10-13(16)9-6-4-5-7-11(9)2 0(17,18)14(10)8-12(15)19- 2/h4-7,10,13,16H,3,8H2,1- 2H3/t10-,13+/m1/s1; UMEAPODGVBXJKU-MFKMUULPSA-N |
CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O; CC[ C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC) O; CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC (=O)OC; CC[C@@H]1[C@@H](O)c2ccccc2[S](=O )(=O)N1CC(=O)OC; O=C(OC)CN1C(CC)C(O)c2cc ccc2S1(=O)=O |
methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate |
| 12744 |  A1ABL |
2 | C12 H16 O3 | InChI=1S/C12H16O3/c13-9-1 0-3-1-2-4-12(10)15-11-5-7 -14-8-6-11/h1-4,11,13H,5- 9H2; RMRHXMQGVDIPCL-UHFFFAOYSA-N |
OCc1ccccc1OC1CCOCC1; c1ccc(c(c1)CO)OC2CC OCC2; OCc1ccccc1OC2CCOCC2 |
{2-[(oxan-4-yl)oxy]phenyl}methanol |
| 12745 |  A1ABM |
1 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c1-9- 2-3-12-11(6-9)14-10(8-18- 12)7-16-13(17)4-5-15(14)1 6/h2-3,6,10,14H,4-5,7-8H2 ,1H3/t10-,14-/m0/s1; HJFKKRPETMIKDW-HZMBPMFUSA-N |
Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO 2; Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1; Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2; Cc1cc2C 3N4CCC(=O)N4CC3COc2cc1; Cc1ccc2OC[C@@H]3 CN4N(CCC4=O)[C@@H]3c2c1 |
(6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one |
| 12746 |  A1ABN |
1 | C18 H25 N3 O | InChI=1S/C18H25N3O/c19-18 (22)15-11-21-9-8-20(10-13 -6-7-13)12-16(21)17(15)14 -4-2-1-3-5-14/h1-5,13,15- 17H,6-12H2,(H2,19,22)/t15 -,16-,17+/m1/s1; WOFJHRFOLYRTIS-ZACQAIPSSA-N |
NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H] 1c4ccccc4; NC(=O)C1CN2CCN(CC2C1c1ccccc1) CC1CC1; c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H] 2CN(CC3)CC4CC4)C(=O)N; NC(=O)[CH]1CN2CCN (CC3CC3)C[CH]2[CH]1c4ccccc4; c1ccc(cc1)C 2C(CN3C2CN(CC3)CC4CC4)C(=O)N |
(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide |
| 12747 |  A1ABO |
1 | C6 H11 F3 N2 | InChI=1S/C6H11F3N2/c7-6(8 ,9)5-1-2-10-3-4-11-5/h5,1 0-11H,1-4H2/t5-/m0/s1; FEWVFBNFNPVYAK-YFKPBYRVSA-N |
FC(F)(F)[C@@H]1CCNCCN1; FC(F)(F)C1CCNCCN 1; C1CNCCNC1C(F)(F)F; C1CNCCN[C@@H]1C(F) (F)F; FC(F)(F)[CH]1CCNCCN1 |
(5S)-5-(trifluoromethyl)-1,4-diazepane |
| 12748 |  A1ABP |
1 | C9 H12 Cl N3 S | InChI=1S/C9H12ClN3S/c10-8 -3-1-7(2-4-8)5-6-12-9(14) 13-11/h1-4H,5-6,11H2,(H2, 12,13,14); ZLRCVMRQYKDFAL-UHFFFAOYSA-N |
Clc1ccc(CCNC(=S)NN)cc1; NNC(=S)NCCc1ccc( Cl)cc1; c1cc(ccc1CCNC(=S)NN)Cl |
N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide |
| 12749 |  A1ABQ |
1 | C10 H11 F N2 S | InChI=1S/C10H11FN2S/c1-7- 6-12-10(14-7)13-9-4-2-8(1 1)3-5-9/h2-5,7H,6H2,1H3,( H,12,13)/t7-/m0/s1; QAZPKSKUOOWBMI-ZETCQYMHSA-N |
C[C@H]1CN=C(Nc2ccc(F)cc2)S1; C[C@H]1CN=C (S1)Nc2ccc(cc2)F; CC1CN=C(S1)Nc2ccc(cc2) F; C[CH]1CN=C(Nc2ccc(F)cc2)S1; CC1CN=C(N c2ccc(F)cc2)S1 |
(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine |
| 12750 |  A1ABR |
1 | C10 H7 N O2 | InChI=1S/C10H7NO2/c11-5-7 -6-13-9-4-2-1-3-8(9)10(7) 12/h1-4,7H,6H2/t7-/m1/s1; MZZVBVGLGSXYBA-SSDOTTSWSA-N |
O=C1[CH](COc2ccccc12)C#N; O=C1c2ccccc2OC C1C#N; c1ccc2c(c1)C(=O)C(CO2)C#N; c1ccc2 c(c1)C(=O)[C@@H](CO2)C#N; O=C1[C@@H](COc 2ccccc12)C#N |
(3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile |
| 12751 |  A1ABS |
1 | C13 H16 N2 O S | InChI=1S/C13H16N2OS/c1-2- 12(16)14-13(17)15-9-5-7-1 0-6-3-4-8-11(10)15/h3-4,6 ,8H,2,5,7,9H2,1H3,(H,14,1 6,17); JIWDKCWXODYTFV-UHFFFAOYSA-N |
CCC(=O)NC(=S)N1CCCc2ccccc21; CCC(=O)NC(= S)N1CCCc2ccccc12; CCC(=O)NC(=S)N1CCCc2c1 cccc2 |
N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide |
| 12752 |  A1ABT |
1 | C14 H17 N3 O | InChI=1S/C14H17N3O/c1-15- 8-10-9-17-13(18)6-7-16(17 )14(10)11-4-2-3-5-12(11)1 5/h2-5,10,14H,6-9H2,1H3/t 10-,14+/m1/s1; YMPPAOWOIQRIMM-YGRLFVJLSA-N |
CN1CC2CN3C(=O)CCN3C2c4c1cccc4; CN1C[C@@H ]2CN3N(CCC3=O)[C@@H]2c4ccccc14; CN1C[C@@ H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4; O=C1CCN 2C3c4ccccc4N(C)CC3CN12; CN1C[CH]2CN3N(CC C3=O)[CH]2c4ccccc14 |
(6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one |
| 12753 |  A1ABU CHEMBL309711 |
1 | C13 H17 N3 O | InChI=1S/C13H17N3O/c17-12 -13(6-8-14-9-7-13)16(10-1 5-12)11-4-2-1-3-5-11/h1-5 ,14H,6-10H2,(H,15,17); HTQWGIHCFPWKAS-UHFFFAOYSA-N |
c1ccc(cc1)N2CNC(=O)C23CCNCC3; O=C1NCN(c2 ccccc2)C13CCNCC3; O=C1NCN(c2ccccc2)C21CC NCC2 |
1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
| 12754 |  A1ABV |
1 | C11 H15 N O3 S | InChI=1S/C11H15NO3S/c1-8( 2)12-7-10(13)9-5-3-4-6-11 (9)16(12,14)15/h3-6,8,10, 13H,7H2,1-2H3/t10-/m1/s1; POZDFSDLONLUBY-SNVBAGLBSA-N |
CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O; CC(C)N 1CC(c2ccccc2S1(=O)=O)O; CC(C)N1C[CH](O)c 2ccccc2[S]1(=O)=O; CC(C)N1CC(O)c2ccccc2S 1(=O)=O; CC(C)N1C[C@@H](O)c2ccccc2[S]1(= O)=O |
(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione |
| 12755 |  A1ABW |
1 | C16 H20 N2 O3 | InChI=1S/C16H20N2O3/c19-1 5-14-7-9-18(8-6-13(14)10- 17-15)16(20)21-11-12-4-2- 1-3-5-12/h1-5,13-14H,6-11 H2,(H,17,19)/t13-,14+/m1/ s1; YNKIXIFLPXUZOD-KGLIPLIRSA-N |
O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3; O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1; c1cc c(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2 ; O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccc cc3; c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2 |
benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate |
| 12756 |  A1ABX |
1 | C11 H15 N O4 S | InChI=1S/C11H15NO4S/c1-16 -10-8-12(6-7-13)17(14,15) 11-5-3-2-4-9(10)11/h2-5,1 0,13H,6-8H2,1H3/t10-/m0/s 1; FONIBLSHTNENTL-JTQLQIEISA-N |
COC1CN(CCO)S(=O)(=O)c2ccccc21; CO[CH]1CN (CCO)[S](=O)(=O)c2ccccc12; CO[C@H]1CN(CC O)[S](=O)(=O)c2ccccc12; COC1CN(S(=O)(=O) c2c1cccc2)CCO; CO[C@H]1CN(S(=O)(=O)c2c1c ccc2)CCO |
(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione |
| 12757 |  A1ABY |
1 | C15 H20 N2 O3 | InChI=1S/C15H20N2O3/c1-10 (18)17-9-14(20-15-4-2-3-7 -16-15)12-8-11(17)5-6-13( 12)19/h2-4,7,11-14,19H,5- 6,8-9H2,1H3/t11-,12-,13+, 14-/m0/s1; FEMVTOSQVHQYPQ-FQUUOJAGSA-N |
CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH ]3O; CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@ @H]1CC[C@H]3O; CC(=O)N1C[C@@H]([C@H]2C[C @@H]1CC[C@H]2O)Oc3ccccn3; CC(=O)N1CC(Oc2 ccccn2)C2CC1CCC2O; CC(=O)N1CC(C2CC1CCC2O )Oc3ccccn3 |
1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one |
| 12758 |  A1ABZ |
2 | C18 H19 N4 O7 P | InChI=1S/C18H19N4O7P/c1-1 0-16(23)14(12(7-20-10)9-2 9-30(26,27)28)8-21-15(18( 24)25)5-11-6-22-17-13(11) 3-2-4-19-17/h2-4,6-8,20,2 3H,5,9H2,1H3,(H,19,22)(H, 24,25)(H2,26,27,28)/b14-8 -,21-15+; DXWNFHNHJCXRNK-USDIAXPHSA-N |
CC1=C(C(=CN=C(Cc2c[nH]c3c2cccn3)C(=O)O)C (=CN1)COP(=O)(O)O)O; CC1=C(O)C(=C\N=C(Cc 2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)( O)=O; CC1=C(/C(=C\N=C(/Cc2c[nH]c3c2cccn3 )\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O) C(=CN=C(Cc2c[nH]c3ncccc23)C(O)=O)C(=CN1) CO[P](O)(O)=O; O=C(O)C(\Cc1c[NH]c2ncccc2 1)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O |
(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid |
| 12759 |  A1AC0 |
2 | C18 H21 N O8 | InChI=1S/C18H21NO8/c1-8-5 -14(22)26-12-6-10(3-4-11( 8)12)25-18-15(19-9(2)21)1 7(24)16(23)13(7-20)27-18/ h3-6,13,15-18,20,23-24H,7 H2,1-2H3,(H,19,21)/t13-,1 5-,16-,17-,18-/m1/s1; QCTHLCFVVACBSA-JVNHZCFISA-N |
CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H ]([C@@H]([C@H](O3)CO)O)O)NC(=O)C; CC(=O) NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2c c1; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3) CO)O)O)NC(=O)C; CC(=O)N[CH]1[CH](O)[CH]( O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C O)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C |
4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside |
| 12760 |  A1AC1 |
24 | C20 H22 N2 O2 S | InChI=1S/C20H22N2O2S/c1-3 -25-18-11-7-6-10-17(18)21 -19(23)12-14(2)22-13-15-8 -4-5-9-16(15)20(22)24/h4- 11,14H,3,12-13H2,1-2H3,(H ,21,23)/t14-/m1/s1; FIHKSVOKNUVXAB-CQSZACIVSA-N |
CCSc1ccccc1NC(=O)CC(C)N2Cc3ccccc3C2=O; C CSc1ccccc1NC(=O)C[CH](C)N2Cc3ccccc3C2=O; CCSc1ccccc1NC(=O)CC(C)N1Cc2ccccc2C1=O; CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2 =O |
(3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide |
| 12761 |  A1AC4 |
2 | C32 H47 N5 O6 S | InChI=1S/C32H47N5O6S/c1-2 1(43-16-22-7-5-4-6-8-22)2 6(30(41)35-9-11-42-12-10- 35)34-27(38)24-15-36(29(4 0)25-14-33-20-44-25)17-32 (24)18-37(19-32)28(39)23- 13-31(23,2)3/h14,20-24,26 H,4-13,15-19H2,1-3H3,(H,3 4,38)/t21-,23-,24?,26+/m1 /s1; NGKYDOYICDCFRF-NZMKUBJDSA-N |
O=C(N1CC2(CN(C2)C(=O)C2CC2(C)C)C(C1)C(=O )NC(C(=O)N1CCOCC1)C(C)OCC1CCCCC1)c1cncs1 ; CC(C(C(=O)N1CCOCC1)NC(=O)C2CN(CC23CN(C 3)C(=O)C4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6 ; C[C@H]([C@@H](C(=O)N1CCOCC1)NC(=O)[C@@ H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O) c5cncs5)OCC6CCCCC6; C[CH](OCC1CCCCC1)[CH ](NC(=O)[CH]2CN(CC23CN(C3)C(=O)[CH]4CC4( C)C)C(=O)c5scnc5)C(=O)N6CCOCC6; C[C@@H]( OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN( C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O) N6CCOCC6 |
(8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide |
| 12762 |  A1AC5 |
2 | C37 H52 N6 O5 | InChI=1S/C37H52N6O5/c1-25 (48-16-15-26-11-7-5-8-12- 26)31(33(45)38-4)40-32(44 )30-21-41(22-37(30)23-42( 24-37)35(47)29-17-36(29,2 )3)34(46)28-18-39-43(20-2 8)19-27-13-9-6-10-14-27/h 6,9-10,13-14,18,20,25-26, 29-31H,5,7-8,11-12,15-17, 19,21-24H2,1-4H3,(H,38,45 )(H,40,44)/t25-,29-,30?,3 1+/m1/s1; UVZNYNNQQMCMKG-XDOPDHMJSA-N |
C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC 12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(c4 )Cc5ccccc5)OCCC6CCCCC6; CNC(=O)[CH](NC(= O)[CH]1CN(CC12CN(C2)C(=O)[CH]3CC3(C)C)C( =O)c4cnn(Cc5ccccc5)c4)[CH](C)OCCC6CCCCC6 ; CNC(=O)C(NC(=O)C1CN(CC21CN(C2)C(=O)C1C C1(C)C)C(=O)c1cn(Cc2ccccc2)nc1)C(C)OCCC1 CCCCC1; CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC 12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc 5ccccc5)c4)[C@@H](C)OCCC6CCCCC6; CC(C(C( =O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)C3CC3(C) C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6 |
(8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide |
| 12763 |  A1AC6 CHEMBL5593547 |
2 | C19 H19 Br N2 O4 | InChI=1S/C19H19BrN2O4/c1- 25-17-10-15(7-4-13(17)9-1 6-11-26-19(24)22-16)21-18 (23)8-12-2-5-14(20)6-3-12 /h2-7,10,16H,8-9,11H2,1H3 ,(H,21,23)(H,22,24)/t16-/ m0/s1; GVSSEJUGEJTADP-INIZCTEOSA-N |
COc1cc(ccc1C[C@H]2COC(=O)N2)NC(=O)Cc3ccc (cc3)Br; Brc1ccc(cc1)CC(=O)Nc1cc(OC)c(CC 2NC(=O)OC2)cc1; COc1cc(ccc1CC2COC(=O)N2) NC(=O)Cc3ccc(cc3)Br; COc1cc(NC(=O)Cc2ccc (Br)cc2)ccc1C[CH]3COC(=O)N3; COc1cc(NC(= O)Cc2ccc(Br)cc2)ccc1C[C@H]3COC(=O)N3 |
2-(4-bromophenyl)-N-(3-methoxy-4-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide |
| 12764 |  A1AC7 |
0 | C30 H30 N8 O | InChI=1S/C30H30N8O/c1-19- 13-28(37-30(31)33-19)35-2 3-14-20(18-38(2)3)15-24(1 7-23)36-29(39)21-7-6-8-22 (16-21)34-27-11-12-32-26- 10-5-4-9-25(26)27/h4-17H, 18H2,1-3H3,(H,32,34)(H,36 ,39)(H3,31,33,35,37)/p+1; FJKSIMNYGCBSRZ-UHFFFAOYSA-O |
C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc 34)c2)cc(Nc5cc(C)nc(N)n5)c1; Cc1cc(nc(n1 )N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c 4cccc5)C[N+](C)C; Cc1cc(Nc2cc(C[NH+](C)C )cc(NC(=O)c3cccc(Nc4ccnc5ccccc54)c3)c2)n c(N)n1 |
N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide |
| 12765 |  A1AC8 |
1 | C28 H32 N3 O6 | InChI=1S/C28H31N3O6/c1-18 -24(27(32)36-3)26(21-11-7 -12-22(15-21)31(34)35)25( 19(2)29-18)28(33)37-23-13 -8-14-30(17-23)16-20-9-5- 4-6-10-20/h4-7,9-12,15,23 ,26H,8,13-14,16-17H2,1-3H 3,(H-,29,32,33,34,35)/p+1 /t23-,26-/m1/s1; ZSDRHNUSGPVYDV-ZEQKJWHPSA-O |
COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+ ](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C; O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC( C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1; CC1=C(C( C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cc cc(c4)[N+](=O)O)C(=O)OC; CC1=C([C@H](C(= C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4 cccc(c4)[N+](=O)O)C(=O)OC; COC(=O)C1=C(C )NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[C H]3CCCN(C3)Cc4ccccc4)C |
(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate |
| 12766 |  A1AC9 |
1 | C38 H40 N2 O6 | InChI=1S/C38H40N2O6/c1-39 -15-13-25-20-32(42-4)34-2 2-28(25)29(39)17-23-7-10- 27(11-8-23)45-33-19-24(9- 12-31(33)41-3)18-30-36-26 (14-16-40(30)2)21-35(43-5 )37(44-6)38(36)46-34/h7-1 2,14,16,19-22,29-30H,13,1 5,17-18H2,1-6H3/t29-,30?/ m0/s1; OUHWUXGBWHCKDH-UFXYQILXSA-N |
COc1ccc2C[C@@H]3N(C)C=Cc4cc(OC)c(OC)c(Oc 5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC )c34; COc1ccc2C[CH]3N(C)C=Cc4cc(OC)c(OC) c(Oc5cc6[CH](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc 5OC)c34; COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC) c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5C CN4C; CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5cc( ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC; CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5cc( ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC |
6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman |
| 12767 |  A1ACA |
15 | C12 H8 Br Cl N4 O | InChI=1S/C12H8BrClN4O/c13 -8-5-15-12(14)18-11(8)16- 7-1-2-9-6(3-7)4-10(19)17- 9/h1-3,5H,4H2,(H,17,19)(H ,15,16,18); SJAZGXTVTZRNRI-UHFFFAOYSA-N |
Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1; Clc1nc c(Br)c(Nc2ccc3NC(=O)Cc3c2)n1; c1cc2c(cc1 Nc3c(cnc(n3)Cl)Br)CC(=O)N2 |
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one |
| 12768 |  A1ACB |
15 | C13 H11 Cl N4 O S | InChI=1S/C13H11ClN4OS/c1- 20-13-15-6-9(14)12(18-13) 16-8-2-3-10-7(4-8)5-11(19 )17-10/h2-4,6H,5H2,1H3,(H ,17,19)(H,15,16,18); WEMZFBNUWFOLKU-UHFFFAOYSA-N |
CSc1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl; CS c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; Clc1cn c(SC)nc1Nc1cc2CC(=O)Nc2cc1 |
5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one |
| 12769 |  A1ACC |
15 | C15 H9 Cl N6 O | InChI=1S/C15H9ClN6O/c16-1 2-5-13(22-15(21-12)9(6-17 )7-18-22)19-10-1-2-11-8(3 -10)4-14(23)20-11/h1-3,5, 7,19H,4H2,(H,20,23); BOYDRCLOWAYCQF-UHFFFAOYSA-N |
O=C1Cc2cc(ccc2N1)Nc1cc(Cl)nc2c(cnn12)C#N ; c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)CC(=O) N2; Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N) c4n1 |
(8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 12770 |  A1ACD CHEMBL1162299 |
2 | C11 H19 N2 O13 P3 | InChI=1S/C11H19N2O13P3/c1 -6-3-13(11(16)12-10(6)15) 9-2-7(14)8(25-9)4-24-27(1 7,18)5-28(19,20)26-29(21, 22)23/h3,7-9,14H,2,4-5H2, 1H3,(H,17,18)(H,19,20)(H, 12,15,16)(H2,21,22,23)/t7 -,8-,9-/m1/s1; AFUOLHFRDGMFSB-IWSPIJDZSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=CN ([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P] (O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P(O )(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C( C)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O 2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=C N([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)( =O)O[P](O)(O)=O)O2)C(=O)NC1=O |
1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
| 12771 |  A1ACE CHEMBL5433271 |
2 | C35 H39 N O6 | InChI=1S/C35H39NO6/c1-33- 13-12-25(38)16-23(33)10-1 1-26-27-17-30-35(29(40)19 -37,34(27,2)18-28(39)31(2 6)33)42-32(41-30)22-8-6-2 0(7-9-22)14-21-4-3-5-24(3 6)15-21/h3-9,12-13,15-16, 26-28,30-32,37,39H,10-11, 14,17-19,36H2,1-2H3/t26-, 27-,28+,30+,31+,32+,33-,3 4-,35+/m0/s1; MPEPSOPXQDGEHP-XSZYCUJUSA-N |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O) C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25 C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6; C[C]12C[ CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH ]1C[CH]5O[CH](O[C]25C(=O)CO)c6ccc(Cc7ccc c(N)c7)cc6; CC12CC(C3C(C1CC4C2(OC(O4)c5c cc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C =CC37C)O; C[C@]12C[C@@H]([C@H]3[C@H]([C@ @H]1C[C@@H]4[C@]2(O[C@@H](O4)c5ccc(cc5)C c6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37 C)O; Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC 5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)C O |
(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one |
| 12772 |  A1ACH |
1 | C31 H33 F N6 O4 | InChI=1S/C31H33FN6O4/c1-1 7(39)38-16-26-22(20-6-2-3 -7-24(20)35-26)14-28(38)3 1(42)37-11-5-4-8-27(37)30 (41)36-25(29(33)40)12-18- 15-34-23-10-9-19(32)13-21 (18)23/h2-3,6-7,9-10,13,1 5,25,27-28,34-35H,4-5,8,1 1-12,14,16H2,1H3,(H2,33,4 0)(H,36,41)/t25-,27-,28-/ m0/s1; VWCVSCYVDCSUOY-MYKRZTLLSA-N |
CC(=O)N1Cc2c(c3ccccc3[nH]2)C[C@H]1C(=O)N 4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6c5cc(c c6)F)C(=O)N; CC(=O)N1Cc2[nH]c3ccccc3c2C[ CH]1C(=O)N4CCCC[CH]4C(=O)N[CH](Cc5c[nH]c 6ccc(F)cc56)C(N)=O; CC(=O)N1Cc2c(c3ccccc 3[nH]2)CC1C(=O)N4CCCCC4C(=O)NC(Cc5c[nH]c 6c5cc(cc6)F)C(=O)N; O=C(C1Cc2c3ccccc3[NH ]c2CN1C(C)=O)N1CCCCC1C(=O)NC(Cc1c[NH]c2c cc(F)cc21)C(N)=O; CC(=O)N1Cc2[nH]c3ccccc 3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H]( Cc5c[nH]c6ccc(F)cc56)C(N)=O |
Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide |
| 12773 |  A1ACI |
2 | C27 H33 N5 O4 | InChI=1S/C27H33N5O4/c1-16 (33)30-24(27(2,3)4)26(36) 32-15-18(34)13-23(32)25(3 5)28-14-17-9-10-21(22-11- 12-29-31-22)20-8-6-5-7-19 (17)20/h5-12,18,23-24,34H ,13-15H2,1-4H3,(H,28,35)( H,29,31)(H,30,33)/t18-,23 +,24-/m1/s1; SURFMMPUSCEGRF-PUZWTLIVSA-N |
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O )NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C; CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NC c2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C; CC( =O)NC(C(=O)N1CC(CC1C(=O)NCc2ccc(c3c2cccc 3)c4cc[nH]n4)O)C(C)(C)C; CC(C)(C)C(NC(C) =O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n 2)c2ccccc12; CC(=O)N[C@H](C(=O)N1C[C@@H] (C[C@H]1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n 4)O)C(C)(C)C |
N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide |
| 12774 |  A1ACJ |
8 | C17 H15 Br N4 O6 | InChI=1S/C17H15BrN4O6/c1- 22-15(10-3-2-4-11(18)14(1 0)27-6-5-23)21-12(13(24)1 7(22)26)16(25)20-9-7-19-2 8-8-9/h2-4,7-8,23-24H,5-6 H2,1H3,(H,20,25); HNZOETDJOULZPF-UHFFFAOYSA-N |
CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)N c3conc3)O; CN1C(=NC(=C(C1=O)O)C(=O)Nc2cn oc2)c3cccc(c3OCCO)Br; O=C(Nc1conc1)C=1N= C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O |
(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| 12775 |  A1ACK |
1 | C15 H18 N2 O2 | InChI=1S/C15H18N2O2/c18-1 4-13-7-9-17(8-6-12(13)10- 16-14)15(19)11-4-2-1-3-5- 11/h1-5,12-13H,6-10H2,(H, 16,18)/t12-,13+/m1/s1; AAXSMHTZGVMTFZ-OLZOCXBDSA-N |
O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3; O =C1NCC2CCN(CCC12)C(=O)c1ccccc1; O=C1NC[C @H]2CCN(CC[C@H]12)C(=O)c3ccccc3; c1ccc(c c1)C(=O)N2CCC3CNC(=O)C3CC2; c1ccc(cc1)C( =O)N2CC[C@@H]3CNC(=O)[C@H]3CC2 |
(3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one |
| 12776 |  A1ACL |
15 | C12 H8 Cl2 N4 O | InChI=1S/C12H8Cl2N4O/c13- 10-11(14)15-5-16-12(10)17 -7-1-2-8-6(3-7)4-9(19)18- 8/h1-3,5H,4H2,(H,18,19)(H ,15,16,17); BBFLDVQVTYHLEG-UHFFFAOYSA-N |
c1cc2c(cc1Nc3c(c(ncn3)Cl)Cl)CC(=O)N2; Cl c1ncnc(Nc2ccc3NC(=O)Cc3c2)c1Cl; Clc1c(Cl )ncnc1Nc1cc2CC(=O)Nc2cc1 |
5-[(5,6-dichloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one |
| 12777 |  A1ACN |
2 | C18 H19 N4 O7 P | InChI=1S/C18H19N4O7P/c1-1 0-16(23)14(12(7-20-10)9-2 9-30(26,27)28)8-21-15(18( 24)25)5-11-6-22-17-13(11) 3-2-4-19-17/h2-4,6-8,15,2 3H,5,9H2,1H3,(H,19,22)(H, 24,25)(H2,26,27,28); FOBIZDVJDQACQK-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c 3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O )(O)O)/C=N/[C@@H](Cc2c[nH]c3c2cccn3)C(=O )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C c2c[nH]c3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn 1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccn3)C(= O)O)O; O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(C c1c[NH]c2ncccc21)C(=O)O |
(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine |
| 12778 |  A1ACP |
2 | C22 H19 F N4 O3 S | InChI=1S/C22H19FN4O3S/c1- 29-20-5-3-2-4-17(20)26-18 -6-13-9-24-27(19(13)8-16( 18)23)15-7-21(31-12-15)22 (28)25-14-10-30-11-14/h2- 9,12,14,26H,10-11H2,1H3,( H,25,28); GYCODKDGFRRIIQ-UHFFFAOYSA-N |
COc1ccccc1Nc2cc3cnn(c4csc(c4)C(=O)NC5COC 5)c3cc2F; COc1ccccc1Nc1cc2cnn(c3cc(sc3)C (=O)NC3COC3)c2cc1F; COc1ccccc1Nc2cc3cnn( c3cc2F)c4cc(sc4)C(=O)NC5COC5 |
(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 12779 |  A1ACR |
15 | C13 H9 Cl2 N3 O | InChI=1S/C13H9Cl2N3O/c14- 9-6-16-12(15)5-11(9)17-8- 1-2-10-7(3-8)4-13(19)18-1 0/h1-3,5-6H,4H2,(H,16,17) (H,18,19); RHZXOSKCWDIAFP-UHFFFAOYSA-N |
c1cc2c(cc1Nc3cc(ncc3Cl)Cl)CC(=O)N2; Clc1 cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1; Clc1cc(N c2cc3CC(=O)Nc3cc2)c(Cl)cn1 |
5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one |
| 12780 |  A1ACS |
2 | C25 H34 N4 O | InChI=1S/C25H34N4O/c1-19( 21-10-14-26-15-11-21)29-1 6-12-23(13-17-29)27-25(30 )28-24-9-5-8-22(24)18-20- 6-3-2-4-7-20/h2-4,6-7,10- 11,14-15,19,22-24H,5,8-9, 12-13,16-18H2,1H3,(H2,27, 28,30)/t19-,22+,24-/m0/s1; VTYNQXSOEMAIGY-KWOQKUFVSA-N |
CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc 2)CC1; CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CC CC3Cc4ccccc4; C[CH](N1CCC(CC1)NC(=O)N[CH ]2CCC[CH]2Cc3ccccc3)c4ccncc4; C[C@@H](c1 ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3 Cc4ccccc4; C[C@H](N1CCC(CC1)NC(=O)N[C@H] 2CCC[C@@H]2Cc3ccccc3)c4ccncc4 |
N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea |
| 12781 |  A1ACT |
2 | C23 H21 F N4 O3 S | InChI=1S/C23H21FN4O3S/c1- 13-19(9-22(32-13)23(29)26 -15-11-31-12-15)28-20-8-1 6(24)18(7-14(20)10-25-28) 27-17-5-3-4-6-21(17)30-2/ h3-10,15,27H,11-12H2,1-2H 3,(H,26,29); HCBJDOHJSNTYMP-UHFFFAOYSA-N |
Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C (=O)NC1COC1; Cc1c(cc(s1)C(=O)NC2COC2)n3c 4cc(c(cc4cn3)Nc5ccccc5OC)F; COc1ccccc1Nc 2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F |
(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide |
| 12782 |  A1ACV CHEMBL4535214 DB19449 |
10 | C25 H27 N9 | InChI=1S/C25H27N9/c1-34-3 2-23(31-33-34)16-7-12-19- 20(14-16)28-25-22(19)24(2 7-18-10-8-17(26)9-11-18)2 9-21(30-25)13-15-5-3-2-4- 6-15/h2-7,12,14,17-18H,8- 11,13,26H2,1H3,(H2,27,28, 29,30)/t17-,18-; AZXXGVPWWKWGAE-IYARVYRRSA-N |
Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5 ccccc5)NC6CCC(CC6)N; Cn1nnc(n1)c2ccc3c([ nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N) CC6)c34)c2; Cn1nnc(n1)c2ccc3c([nH]c4nc(C c5ccccc5)nc(N[CH]6CC[CH](N)CC6)c34)c2; C n1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4C CC(N)CC4)c3c2cc1 |
(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine |
| 12783 |  A1ACW |
15 | C12 H8 Cl F N4 O | InChI=1S/C12H8ClFN4O/c13- 12-15-5-8(14)11(18-12)16- 7-1-2-9-6(3-7)4-10(19)17- 9/h1-3,5H,4H2,(H,17,19)(H ,15,16,18); UYDQRUSDQWWEED-UHFFFAOYSA-N |
c1cc2c(cc1Nc3c(cnc(n3)Cl)F)CC(=O)N2; Fc1 cnc(Cl)nc1Nc2ccc3NC(=O)Cc3c2; Fc1cnc(Cl) nc1Nc1cc2CC(=O)Nc2cc1 |
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one |
| 12784 |  A1ACX |
10 | C24 H51 N O6 P | InChI=1S/C24H50NO6P/c1-5- 6-7-8-9-10-11-12-13-14-15 -16-17-19-24(26)29-21-18- 22-30-32(27,28)31-23-20-2 5(2,3)4/h5-23H2,1-4H3/p+1; RADDWOTUVGBPAO-UHFFFAOYSA-O |
C[N+](C)(C)CCOP(O)(=O)OCCCOC(=O)CCCCCCCC CCCCCCC; CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)( O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCC(=O)OC CCO[P](O)(=O)OCC[N+](C)(C)C |
3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxypropyl hexadecanoate |
| 12785 |  A1ACY |
2 | C16 H19 N O7 | InChI=1S/C16H19NO7/c1-7-4 -12(19)23-10-5-8(2-3-9(7) 10)22-16-13(17)15(21)14(2 0)11(6-18)24-16/h2-5,11,1 3-16,18,20-21H,6,17H2,1H3 /t11-,13-,14-,15-,16-/m1/ s1; XPBYRVZLJCNXMD-JPIRQXTESA-N |
CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[C H](O)[CH]3N)ccc12; CC1=CC(=O)Oc2c1ccc(c2 )O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO) O)O)N; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C( O3)CO)O)O)N; CC1=CC(=O)Oc2cc(O[C@@H]3O[C @H](CO)[C@@H](O)[C@H](O)[C@H]3N)ccc12; C C1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc1 2 |
4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside |
| 12786 |  A1ACZ CHEMBL4594396 DB16075 |
15 | C10 H12 Cl N5 O4 | InChI=1S/C10H12ClN5O4/c11 -10-15-4-7(12)13-2-14-8(4 )16(10)9-6(19)5(18)3(1-17 )20-9/h2-3,5-6,9,17-19H,1 H2,(H2,12,13,14)/t3-,5-,6 -,9-/m1/s1; MHDPPLULTMGBSI-UUOKFMHZSA-N |
Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O; c1nc( c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@@H]([C@ H](O3)CO)O)O)N; Nc1ncnc2n([CH]3O[CH](CO) [CH](O)[CH]3O)c(Cl)nc12; c1nc(c2c(n1)n(c (n2)Cl)C3C(C(C(O3)CO)O)O)N; Nc1ncnc2n([C @@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc1 2 |
8-chloroadenosine |
| 12787 |  A1AD0 |
2 | C25 H33 N3 O4 | InChI=1S/C25H33N3O4/c1-24 (2)18-13-28(23(32)25(9-10 -25)16-6-4-3-5-7-16)20(19 (18)24)22(31)27-17(14-29) 12-15-8-11-26-21(15)30/h3 -7,15,17-20,29H,8-14H2,1- 2H3,(H,26,30)(H,27,31)/t1 5-,17-,18-,19-,20-/m0/s1; BJOCSYXAWSVVOR-JBDAPHQKSA-N |
CC1(C2C1C(N(C2)C(=O)C3(CC3)c4ccccc4)C(=O )NC(CC5CCNC5=O)CO)C; CC1(C)C2C(C(=O)NC(C C3CCNC3=O)CO)N(CC21)C(=O)C1(CC1)c1ccccc1 ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[ C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5cc ccc5; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C 3(CC3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC 5=O)CO)C; CC1(C)[CH]2CN([CH]([CH]12)C(=O )N[CH](CO)C[CH]3CCNC3=O)C(=O)C4(CC4)c5cc ccc5 |
(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 12788 |  A1AD1 CHEMBL4853023 |
6 | C20 H21 N5 | InChI=1S/C20H21N5/c1-2-4- 18-16(3-1)17(12-22-18)15- 5-6-20-19(11-15)23-24-25( 20)13-14-7-9-21-10-8-14/h 1-6,11-12,14,21-22H,7-10, 13H2; NBQLAWNYPHEUQJ-UHFFFAOYSA-N |
c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21 ; C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccc cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn 4CC5CCNCC5 |
(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole |
| 12789 |  A1AD3 |
0 | C12 H10 N6 O | InChI=1S/C12H10N6O/c13-10 -9(11(14)19)17-6-18(10)8- 4-7-2-1-3-15-12(7)16-5-8/ h1-6H,13H2,(H2,14,19); XEVIHIZMGQWKDF-UHFFFAOYSA-N |
c1cc2cc(cnc2nc1)n3cnc(c3N)C(=O)N; NC(=O) c1ncn(c2cnc3ncccc3c2)c1N |
(1M)-5-amino-1-(1,8-naphthyridin-3-yl)-1H-imidazole-4-carboxamide |
| 12790 |  A1AD4 CHEMBL5565621 |
2 | C35 H37 N3 O13 | InChI=1S/C35H37N3O13/c1-1 7-34(44)36(4)33(21-12-18( 38(45)46)13-26(49-7)32(21 )50-16-29(42)43)37(17)27( 39)14-19-24(47-5)10-8-22- 30(19)51-31-20(15-28(40)4 1)25(48-6)11-9-23(31)35(2 2,2)3/h8-13,17,33H,14-16H 2,1-7H3,(H,40,41)(H,42,43 )/t17-,33+/m0/s1; PGHDTEOXCASCRK-UGAOPGRHSA-N |
COc1ccc2c(Oc3c(CC(=O)N4[CH](C)C(=O)N(C)[ CH]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c (OC)ccc3C2(C)C)c1CC(O)=O; C[C@H]1C(=O)N( [C@H](N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O )O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N +](=O)[O-])C; COc1ccc2c(Oc3c(CC(=O)N4[C@ @H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O) =O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)= O; CC1C(=O)N(C(N1C(=O)Cc2c(ccc3c2Oc4c(cc c(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(= O)O)OC)[N+](=O)[O-])C; [O-][N+](=O)c1cc( c(OCC(=O)O)c(OC)c1)C1N(C)C(=O)C(C)N1C(=O )Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2( C)C |
[5-(2-{(2R,5S)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9H-xanthen-4-yl]acetic acid |
| 12791 |  A1AD5 |
1 | C22 H33 N O3 | InChI=1S/C22H33NO3/c1-13- 7-6-9-18(23-13)17-11-14-1 6-8-4-5-10-22(16)12-15(20 (24)25-3)19(14)21(17,2)26 -22/h12-14,16-19,23H,4-11 H2,1-3H3/t13-,14-,16-,17+ ,18-,19-,21-,22-/m0/s1; ONZIOCUDSJAMDE-BFUJQBEZSA-N |
COC(=O)C1=C[C]23CCCC[CH]2[CH]4C[CH]([CH] 5CCC[CH](C)N5)[C](C)(O3)[CH]14; C[C@H]1C CC[C@H](N1)[C@H]2C[C@H]3[C@@H]4CCCC[C@]4 5C=C([C@H]3[C@]2(O5)C)C(=O)OC; CC1CCCC(N 1)C2CC3C4CCCCC45C=C(C3C2(O5)C)C(=O)OC; O =C(OC)C1=CC23CCCCC3C3CC(C4CCCC(C)N4)C(C) (O2)C31; COC(=O)C1=C[C@@]23CCCC[C@H]2[C@ @H]4C[C@H]([C@@H]5CCC[C@H](C)N5)[C@](C)( O3)[C@H]14 |
methyl (2R,3R,3aS,5aR,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]-1,2,3,3a,6,7,8,9,9a,9b-decahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate |
| 12792 |  A1AD6 CHEMBL573214 |
1 | C40 H43 N3 O6 | InChI=1S/C40H43N3O6/c44-2 5-7-5-21-13-27-39(46)15-2 3-24-16-40(47)28-14-22-6- 8-26(45)34-30(22)38(40,10 -12-43(28)18-20-3-4-20)36 (49-34)32(24)41-31(23)35- 37(39,29(21)33(25)48-35)9 -11-42(27)17-19-1-2-19/h5 -8,19-20,27-28,35-36,41,4 4-47H,1-4,9-18H2/t27-,28- ,35+,36+,37+,38+,39-,40-/ m1/s1; APSUXPSYBJVPPS-YAUKWVCOSA-N |
Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c 6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC [C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)C C%12CC%12)CC%13CC%13; OC12Cc3c4CC5(O)C6C c7ccc(O)c8OC(c4[NH]c3C3Oc4c9c(CC1N(CC1CC 1)CCC932)ccc4O)C5(CCN6CC1CC1)c87; c1cc(c 2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)c7c(c8c([n H]7)C9C12CCN(C(C1(C8)O)Cc1c2c(c(cc1)O)O9 )CC1CC1)C5)O)O; c1cc(c2c3c1C[C@@H]4[C@]5 ([C@]3(CCN4CC6CC6)[C@@H](O2)c7c(c8c([nH] 7)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)Cc 1c2c(c(cc1)O)O9)CC1CC1)C5)O)O; Oc1ccc2C[ CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7[CH]8Oc 9c(O)ccc%10C[CH]%11N(CC[C]8(c9%10)[C]%11 (O)Cc7c6C[C]35O)CC%12CC%12)CC%13CC%13 |
(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol |
| 12793 |  A1AD7 CHEMBL5419688 |
2 | C16 H12 F N5 | InChI=1S/C16H12FN5/c1-22- 9-13(11-4-6-18-16-12(11)5 -7-19-16)15(21-22)14-3-2- 10(17)8-20-14/h2-9H,1H3,( H,18,19); OAUWJBUJGOVSTR-UHFFFAOYSA-N |
Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4; Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21 ; Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH] 4 |
(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine |
| 12794 |  A1AD8 CHEMBL5095777 |
2 | C19 H17 F N6 O | InChI=1S/C19H17FN6O/c1-19 (2)10-26-15(9-27-19)16(12 -5-6-21-18-13(12)8-23-24- 18)17(25-26)14-4-3-11(20) 7-22-14/h3-8H,9-10H2,1-2H 3,(H,21,23,24); WZMIWVZGYMKUDV-UHFFFAOYSA-N |
Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH ]ncc21; CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1) c4ccnc5[nH]ncc45; CC1(Cn2c(c(c(n2)c3ccc( cn3)F)c4ccnc5c4cn[nH]5)CO1)C |
(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine |
| 12795 |  A1AD9 CHEMBL5419541 |
2 | C17 H13 F N4 | InChI=1S/C17H13FN4/c1-22- 10-15(13-6-8-19-17-14(13) 7-9-20-17)16(21-22)11-2-4 -12(18)5-3-11/h2-10H,1H3, (H,19,20); PURIVPGRKIUWCS-UHFFFAOYSA-N |
Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4; Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21 ; Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH] 4 |
(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine |
| 12796 |  A1ADA |
15 | C14 H14 Cl N5 O | InChI=1S/C14H14ClN5O/c1-2 0(2)14-16-7-10(15)13(19-1 4)17-9-3-4-11-8(5-9)6-12( 21)18-11/h3-5,7H,6H2,1-2H 3,(H,18,21)(H,16,17,19); MDNVCBTZAJHKQF-UHFFFAOYSA-N |
CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1; C N(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; CN (C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl |
5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one |
| 12797 |  A1ADB |
0 | C33 H35 N9 O | InChI=1S/C33H35N9O/c1-22- 16-31(40-33(34)36-22)38-2 6-17-23(21-42-14-12-41(2) 13-15-42)18-27(20-26)39-3 2(43)24-6-5-7-25(19-24)37 -30-10-11-35-29-9-4-3-8-2 8(29)30/h3-11,16-20H,12-1 5,21H2,1-2H3,(H,35,37)(H, 39,43)(H3,34,36,38,40); HSJHGRCPBQHRPX-UHFFFAOYSA-N |
Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c 3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C; CN1CCN(C C1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3 )cc(Nc6cc(C)nc(N)n6)c2; Cc1cc(nc(N)n1)Nc 1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c 1)CN1CCN(C)CC1 |
N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide |
| 12798 |  A1ADC |
2 | C23 H28 Cl F N4 O3 S | InChI=1S/C23H28ClFN4O3S/c 1-27(2)19-10-11-29(15-19) 33(25,31)26-18-8-9-20(21( 24)14-18)23(30)28-12-13-3 2-22(16-28)17-6-4-3-5-7-1 7/h3-9,14,19,22H,10-13,15 -16H2,1-2H3/t19-,22+,33+/ m0/s1; BERGFUUTFFRLQM-ADUORFRMSA-N |
CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl) C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F; CN(C) C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C 3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1)[S](F )(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c 4ccccc4; CN(C)[C@H]1CCN(C1)[S@](F)(=O)=N c2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc 4; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(= O)N2CCC(C2)N(C)C)cc1Cl |
[2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone |
| 12799 |  A1ADD |
2 | C23 H27 Cl2 F N4 O3 S | InChI=1S/C23H27Cl2FN4O3S/ c1-28(2)18-8-9-30(14-18)3 4(26,32)27-17-12-19(24)22 (20(25)13-17)23(31)29-10- 11-33-21(15-29)16-6-4-3-5 -7-16/h3-7,12-13,18,21H,8 -11,14-15H2,1-2H3/t18-,21 +,34+/m0/s1; OKUDLLICJLGJGV-MDLJVCPPSA-N |
CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c (c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4; CN (C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(C l)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C)C1 CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3 )c4ccccc4)Cl)(=O)F; O=C(N1CC(OCC1)c1cccc c1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc 1Cl; CN(C)[C@H]1CCN(C1)[S@@](=Nc2cc(c(c( c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O )F |
(S~1~S,3S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
| 12800 |  A1ADE |
1 | C25 H21 Cl N4 O4 | InChI=1S/C25H21ClN4O4/c1- 27-23(31)16-6-4-15(5-7-16 )20-14-28-30-11-10-17(12- 22(20)30)24(32)29(2)18-8- 9-21(26)19(13-18)25(33)34 -3/h4-14H,1-3H3,(H,27,31); UUGWSUYPJGPKKF-UHFFFAOYSA-N |
CNC(=O)c1ccc(cc1)c2cnn3c2cc(cc3)C(=O)N(C )c4ccc(c(c4)C(=O)OC)Cl; CNC(=O)c1ccc(cc1 )c2cnn3ccc(cc23)C(=O)N(C)c4ccc(Cl)c(c4)C (=O)OC; O=C(OC)c1cc(ccc1Cl)N(C)C(=O)c1cc n2ncc(c2c1)c1ccc(cc1)C(=O)NC |
methyl 2-chloro-5-(methyl{(8R)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate |