Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 4401 | 3ML ZINC000000902084 |
4 | C7 H8 O4 | InChI=1S/C7H8O4/c1-4-2-7( 10)11-5(4)3-6(8)9/h2,5H,3 H2,1H3,(H,8,9)/t5-/m0/s1; GXEVIPDDAUJTCF-YFKPBYRVSA-N |
CC1=CC(=O)O[C@H]1CC(=O)O; CC1=CC(=O)OC1C C(=O)O; CC1=CC(=O)O[CH]1CC(O)=O; CC1=CC( =O)O[C@H]1CC(O)=O; O=C1OC(C(=C1)C)CC(=O) O |
[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid; 3-methylmuconolactone |
| 4402 | 3MM ZINC000058638399 |
0 | C8 H18 N O2 S | InChI=1S/C8H17NO2S/c1-9(2 ,3)7(8(10)11)5-6-12-4/h7H ,5-6H2,1-4H3/p+1/t7-/m1/s 1; LIOVZIQCHLSVBO-SSDOTTSWSA-O |
CSCC[CH](C(O)=O)[N+](C)(C)C; C[N+](C)(C) C(CCSC)C(=O)O; C[N+](C)(C)[C@H](CCSC)C(= O)O; O=C(O)C([N+](C)(C)C)CCSC; CSCC[C@H] (C(O)=O)[N+](C)(C)C |
(1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN-1-AMINIUM; N,N,N-TRIMETHYL-L-METHIONINE |
| 4403 | 3MN ZINC000036330406 |
1 | C28 H25 N5 O2 | InChI=1S/C28H25N5O2/c1-28 (25-12-5-10-23-9-2-3-11-2 4(23)25)26(34)32(15-6-14- 31-16-13-30-20-31)27(35)3 3(28)19-22-8-4-7-21(17-22 )18-29/h2-5,7-13,16-17,20 H,6,14-15,19H2,1H3/t28-/m 1/s1; QRBLNORQTYKILD-MUUNZHRXSA-N |
N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc 2ccc3)C)CCCn5ccnc5; C[C@]1(C(=O)N(C(=O)N 1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc 5; C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3 ccnc3)C1=O)c4cccc5ccccc45; CC1(C(=O)N(C( =O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4 cccc5; C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCC n3ccnc3)C1=O)c4cccc5ccccc45 |
3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE |
| 4404 | 3MO ZINC000004528710 |
0 | C4 H7 N O2 | InChI=1S/C4H7NO2/c1-5-2-3 -7-4(5)6/h2-3H2,1H3; VWIIJDNADIEEDB-UHFFFAOYSA-N |
O=C1OCCN1C; CN1CCOC1=O | 3-METHYL-1,3-OXAZOLIDIN-2-ONE; 3-METHYL-2-OXAZOLIDINONE |
| 4405 | 3MP CHEMBL15722 DB01996 ZINC000008294958 |
1 | C6 H7 N | InChI=1S/C6H7N/c1-6-3-2-4 -7-5-6/h2-5H,1H3; ITQTTZVARXURQS-UHFFFAOYSA-N |
Cc1cccnc1; n1cccc(c1)C | 3-METHYLPYRIDINE |
| 4406 | 3MQ CHEMBL1230155 ZINC000002506138 |
40 | C8 H7 N O2 S | InChI=1S/C8H7NO2S/c10-5-6 -4-7(11-9-6)8-2-1-3-12-8/ h1-4,10H,5H2; HUAGDHXVPCSWLD-UHFFFAOYSA-N |
OCc1cc(on1)c2sccc2; c1cc(sc1)c2cc(no2)CO ; n2oc(c1sccc1)cc2CO |
(5-thiophen-2-ylisoxazol-3-yl)methanol |
| 4407 | 3MR CHEMBL244347 |
1 | C31 H42 N4 O2 | InChI=1S/C31H42N4O2/c1-34 (25-13-7-3-8-14-25)30(36) 20-19-29(23-11-5-2-6-12-2 3)35-22-24-21-27(17-18-28 (24)33-31(35)32)37-26-15- 9-4-10-16-26/h4,9-10,15-1 8,21,23,25,29H,2-3,5-8,11 -14,19-20,22H2,1H3,(H2,32 ,33)/t29-/m0/s1; JKQCQYBXDQPJNC-LJAQVGFWSA-N |
CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc (Oc5ccccc5)ccc4N=C3N; CN(C1CCCCC1)C(=O)C C[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N =C3N; CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2 )N3Cc4cc(ccc4N=C3N)Oc5ccccc5; CN(C1CCCCC 1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc 5ccccc5; O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3cc c(Oc2ccccc2)cc3C4)N)C5CCCCC5 |
(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE |
| 4408 | 3MS CHEMBL401974 DB07062 ZINC000100035122 |
2 | C20 H23 N5 O6 S2 | InChI=1S/C20H23N5O6S2/c1- 12(2)8-10-25-20(27)17(18( 26)15-5-4-9-24(15)25)19-2 1-14-7-6-13(22-32(3,28)29 )11-16(14)33(30,31)23-19/ h4-7,9,11-12,22,26H,8,10H 2,1-3H3,(H,21,23); FTVCONULIKITPZ-UHFFFAOYSA-N |
CC(C)CCN1n2cccc2C(=C(C1=O)C3=Nc4ccc(N[S] (C)(=O)=O)cc4[S](=O)(=O)N3)O; O=S(=O)(Nc 1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N( C4=O)CCC(C)C)C; CC(C)CCN1C(=O)C(=C(c2n1c cc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O )C |
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide; N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide |
| 4409 | 3MT CHEMBL1230156 |
1 | C4 H6 N S | InChI=1S/C4H6NS/c1-5-2-3- 6-4-5/h2-4H,1H3/q+1; PIDRHKDECUFWTG-UHFFFAOYSA-N |
s1cc[n+](c1)C; C[n+]1ccsc1; C[n+]1cscc1 | 3-METHYLTHIAZOLIUM ION |
| 4410 | 3MU | 0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 1-6(13)2-3-12(10(11)16)9- 8(15)7(14)5(21-9)4-20-22( 17,18)19/h2-3,5,7-9,14-15 H,4H2,1H3,(H2,17,18,19)/t 5-,7-,8-,9-/m1/s1; KZSHODFDDQCIMT-ZOQUXTDFSA-N |
CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]2O)C1=O; O=P(O)(O)OCC2OC( N1C(=O)N(C(=O)C=C1)C)C(O)C2O; CN1C(=O)C= CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP (=O)(O)O)O)O; CN1C(=O)C=CN([CH]2O[CH](CO [P](O)(O)=O)[CH](O)[CH]2O)C1=O; CN1C(=O) C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O |
3-methyluridine 5'-(dihydrogen phosphate) |
| 4411 | 3MV | 1 | C11 H24 | InChI=1S/C11H24/c1-6-10(5 )8-11(7-2)9(3)4/h9-11H,6- 8H2,1-5H3/t10-,11-/m1/s1; DEZOXTLNRYCKNK-GHMZBOCLSA-N |
CCC(C)CC(CC)C(C)C; CC[C@@H](C)C[C@@H](CC )C(C)C; CC[CH](C)C[CH](CC)C(C)C; CCC(CC( CC)C)C(C)C |
(3R,5R)-3-ethyl-2,5-dimethylheptane |
| 4412 | 3MW ZINC000223256432 |
12 | C18 H17 N5 O3 | InChI=1S/C18H17N5O3/c19-1 4-6-2-13(3-7-14)17(24)21- 16(18(25)22-26)12-4-8-15( 9-5-12)23-11-1-10-20-23/h 1-11,16,26H,19H2,(H,21,24 )(H,22,25)/t16-/m1/s1; XHKYHEBAKPKAIX-MRXNPFEDSA-N |
Nc1ccc(cc1)C(=O)N[CH](C(=O)NO)c2ccc(cc2) n3cccn3; Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO )c2ccc(cc2)n3cccn3; O=C(NO)C(c1ccc(cc1)n 2nccc2)NC(=O)c3ccc(N)cc3; c1cnn(c1)c2ccc (cc2)C(C(=O)NO)NC(=O)c3ccc(cc3)N; c1cnn( c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(c c3)N |
4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide |
| 4413 | 3MX ZINC000263620541 |
1 | C16 H24 O4 | InChI=1S/C16H24O4/c1-2-3- 4-5-6-7-8-9-13(17)12-10-1 4(18)16(20)15(19)11-12/h1 0-11,18-20H,2-9H2,1H3; HZQGIOUWWQWGCZ-UHFFFAOYSA-N |
O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC; CCCCCCC CCC(=O)c1cc(O)c(O)c(O)c1; CCCCCCCCCC(=O) c1cc(c(c(c1)O)O)O |
1-(3,4,5-trihydroxyphenyl)decan-1-one |
| 4414 | 3MY ZINC000000402814 |
0 | C9 H10 Cl N O3 | InChI=1S/C9H10ClNO3/c10-6 -3-5(1-2-8(6)12)4-7(11)9( 13)14/h1-3,7,12H,4,11H2,( H,13,14)/t7-/m1/s1; ACWBBAGYTKWBCD-SSDOTTSWSA-N |
c1cc(c(cc1CC(C(=O)O)N)Cl)O; N[CH](Cc1ccc (O)c(Cl)c1)C(O)=O; Clc1cc(ccc1O)CC(C(=O) O)N; c1cc(c(cc1C[C@H](C(=O)O)N)Cl)O; N[C @H](Cc1ccc(O)c(Cl)c1)C(O)=O |
3-chloro-D-tyrosine |
| 4415 | 3MZ ZINC000081201105 |
1 | C15 H22 O4 | InChI=1S/C15H22O4/c1-2-3- 4-5-6-7-8-12(16)11-9-10-1 3(17)15(19)14(11)18/h9-10 ,17-19H,2-8H2,1H3; ANXCQMITRFACCB-UHFFFAOYSA-N |
O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC; CCCCCCCC C(=O)c1ccc(O)c(O)c1O; CCCCCCCCC(=O)c1ccc (c(c1O)O)O |
1-(2,3,4-trihydroxyphenyl)nonan-1-one |
| 4416 | 3N0 ZINC000001676261 |
1 | C12 H16 O4 | InChI=1S/C12H16O4/c1-2-3- 4-5-9(13)8-6-10(14)12(16) 11(15)7-8/h6-7,14-16H,2-5 H2,1H3; IFYDUMLMLPWDRV-UHFFFAOYSA-N |
CCCCCC(=O)c1cc(c(c(c1)O)O)O; CCCCCC(=O)c 1cc(O)c(O)c(O)c1; O=C(c1cc(O)c(O)c(O)c1) CCCCC |
1-(3,4,5-trihydroxyphenyl)hexan-1-one |
| 4417 | 3N1 CHEMBL1230158 ZINC000000162030 |
2 | C11 H9 Cl O2 S | InChI=1S/C11H9ClO2S/c1-6- 8-4-7(12)2-3-9(8)15-10(6) 5-11(13)14/h2-4H,5H2,1H3, (H,13,14); QNJIHQOPIPJYLU-UHFFFAOYSA-N |
O=C(O)Cc2sc1ccc(Cl)cc1c2C; Cc1c(CC(O)=O) sc2ccc(Cl)cc12; Cc1c2cc(ccc2sc1CC(=O)O)C l |
(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid |
| 4418 | 3N2 CHEMBL1230159 ZINC000000162019 |
4 | C10 H7 Cl O2 S | InChI=1S/C10H7ClO2S/c11-7 -1-2-9-8(4-7)6(5-14-9)3-1 0(12)13/h1-2,4-5H,3H2,(H, 12,13); QQKKTOPRRGBBCT-UHFFFAOYSA-N |
c1cc2c(cc1Cl)c(cs2)CC(=O)O; OC(=O)Cc1csc 2ccc(Cl)cc12; O=C(O)Cc1c2cc(Cl)ccc2sc1 |
(5-chloro-1-benzothiophen-3-yl)acetic acid |
| 4419 | 3N3 CHEMBL1230160 ZINC000000158774 |
1 | C17 H15 N O4 | InChI=1S/C17H15NO4/c19-16 (20)15-10-13-8-4-5-9-14(1 3)18(15)17(21)22-11-12-6- 2-1-3-7-12/h1-9,15H,10-11 H2,(H,19,20)/t15-/m0/s1; BSOYWTITVKXHLM-HNNXBMFYSA-N |
c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O; OC (=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; c1c cc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O; O C(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3; O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3 |
(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid |
| 4420 | 3N4 ZINC000058638452 |
1 | C14 H10 O2 S | InChI=1S/C14H10O2S/c15-13 (16)7-10-8-17-12-6-5-9-3- 1-2-4-11(9)14(10)12/h1-6, 8H,7H2,(H,15,16); SGZIYCCHNHOYKN-UHFFFAOYSA-N |
c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O; O=C(O)Cc 1c3c(sc1)ccc2ccccc23; OC(=O)Cc1csc2ccc3c cccc3c12 |
naphtho[2,1-b]thiophen-1-ylacetic acid |
| 4421 | 3N5 CHEMBL551821 ZINC000000158775 |
1 | C17 H15 N O4 | InChI=1S/C17H15NO4/c19-16 (20)15-10-13-8-4-5-9-14(1 3)18(15)17(21)22-11-12-6- 2-1-3-7-12/h1-9,15H,10-11 H2,(H,19,20)/t15-/m1/s1; BSOYWTITVKXHLM-OAHLLOKOSA-N |
c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O; OC (=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; OC( =O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3; O=C (O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3; c1ccc (cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O |
(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid |
| 4422 | 3N6 CHEMBL207197 DB04869 ZINC000098052868 |
7 | C38 H47 Br2 N9 O5 | InChI=1S/C38H47Br2N9O5/c3 9-29-21-25(22-30(40)34(29 )50)23-33(45-37(53)48-15- 10-28(11-16-48)49-24-26-5 -1-2-6-31(26)44-38(49)54) 35(51)43-32(7-3-4-12-41)3 6(52)47-19-17-46(18-20-47 )27-8-13-42-14-9-27/h1-2, 5-6,8-9,13-14,21-22,28,32 -33,50H,3-4,7,10-12,15-20 ,23-24,41H2,(H,43,51)(H,4 4,54)(H,45,53)/t32-,33+/m 0/s1; ITIXDWVDFFXNEG-JHOUSYSJSA-N |
NCCCC[CH](NC(=O)[CH](Cc1cc(Br)c(O)c(Br)c 1)NC(=O)N2CC[CH](CC2)N3Cc4ccccc4NC3=O)C( =O)N5CCN(CC5)c6ccncc6; NCCCC[C@H](NC(=O) [C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C @@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5 )c6ccncc6; c1ccc2c(c1)CN(C(=O)N2)C3CCN(C C3)C(=O)N[C@H](Cc4cc(c(c(c4)Br)O)Br)C(=O )N[C@@H](CCCCN)C(=O)N5CCN(CC5)c6ccncc6; c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC( Cc4cc(c(c(c4)Br)O)Br)C(=O)NC(CCCCN)C(=O) N5CCN(CC5)c6ccncc6; O=C(N2CCN(c1ccncc1)C C2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(ccc c3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN |
N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide; Olcegepant |
| 4423 | 3N7 ZINC000034054259 |
1 | C18 H18 N8 | InChI=1S/C18H18N8/c1-10-6 -16(22-17-8-15(25-26-17)1 1-2-3-11)23-18(20-10)21-1 3-4-5-14-12(7-13)9-19-24- 14/h4-9,11H,2-3H2,1H3,(H, 19,24)(H3,20,21,22,23,25, 26); IUWCYHHHQACRIT-UHFFFAOYSA-N |
Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]n cc5c4)n1; n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc 5cc4cnnc4cc5; Cc1cc(nc(n1)Nc2ccc3c(c2)cn [nH]3)Nc4cc([nH]n4)C5CC5 |
N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine |
| 4424 | 3N8 ZINC000002244021 |
35 | C6 H5 F O2 | InChI=1S/C6H5FO2/c7-4-1-2 -5(8)6(9)3-4/h1-3,8-9H; NFWGQJUHSAGJBE-UHFFFAOYSA-N |
c1cc(c(cc1F)O)O; Fc1cc(O)c(O)cc1; Oc1ccc (F)cc1O |
4-fluorobenzene-1,2-diol |
| 4425 | 3N9 ZINC000221478592 |
1 | C6 H5 F O4 | InChI=1S/C6H5FO4/c7-4-1-2 -5(8)6(9,3-4)11-10/h1-3,9 -10H/t6-/m0/s1; PXCVJIFNQFIHTP-LURJTMIESA-N |
C1=CC(=O)[C@@](C=C1F)(O)OO; OO[C@@]1(O)C =C(F)C=CC1=O; C1=CC(=O)C(C=C1F)(O)OO; FC 1=CC(O)(OO)C(=O)C=C1; OO[C]1(O)C=C(F)C=C C1=O |
(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one |
| 4426 | 3NA CHEMBL363387 DB07063 ZINC000000538652 |
1 | C18 H11 F3 N2 O2 S | InChI=1S/C18H11F3N2O2S/c1 9-11-6-12(20)18-17(16(11) 21)22-14(26-18)5-9-7-23(8 -15(24)25)13-4-2-1-3-10(9 )13/h1-4,6-7H,5,8H2,(H,24 ,25); KYHVTMFADJNSGS-UHFFFAOYSA-N |
c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s 3)F)F)F; O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F )c(F)cc(F)c4s3; OC(=O)Cn1cc(Cc2sc3c(F)cc (F)c(F)c3n2)c4ccccc14 |
{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID; 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID |
| 4427 | 3NB CHEMBL464852 ZINC000044404292 |
1 | C14 H20 O4 | InChI=1S/C14H20O4/c1-2-3- 4-5-6-7-11(15)10-8-12(16) 14(18)13(17)9-10/h8-9,16- 18H,2-7H2,1H3; XPNDSNQZWXZZAW-UHFFFAOYSA-N |
CCCCCCCC(=O)c1cc(O)c(O)c(O)c1; CCCCCCCC( =O)c1cc(c(c(c1)O)O)O; O=C(c1cc(O)c(O)c(O )c1)CCCCCCC |
1-(3,4,5-trihydroxyphenyl)octan-1-one |
| 4428 | 3NC CHEMBL1222571 ZINC000101362723 |
4 | C16 H18 Cl N3 O2 | InChI=1S/C16H18ClN3O2/c17 -13-8-12-10(5-6-19-16(12) 22)7-14(13)20-15(21)9-1-3 -11(18)4-2-9/h5-9,11H,1-4 ,18H2,(H,19,22)(H,20,21)/ t9-,11+; WHXKGHDWNQPZNP-JGZJWPJOSA-N |
N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c 3cc2Cl; N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CN C(=O)c3cc2Cl; O=C(Nc2c(Cl)cc1c(C=CNC1=O) c2)C3CCC(N)CC3; c1c2c(cc(c1NC(=O)C3CCC(C C3)N)Cl)C(=O)NC=C2 |
cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide |
| 4429 | 3ND ZINC000058638587 |
3 | C20 H17 Cl2 N3 O2 | InChI=1S/C20H17Cl2N3O2/c2 1-13-3-1-11(2-4-13)15-9-2 3-10-16(15)20(27)25-18-7- 12-5-6-24-19(26)14(12)8-1 7(18)22/h1-4,6-8,15-16,23 H,5,9-10H2,(H,25,27)/t15- ,16+/m0/s1; WWMMSIAGRVSGLG-JKSUJKDBSA-N |
c1cc(ccc1C2CNCC2C(=O)Nc3cc4c(cc3Cl)C(=O) N=CC4)Cl; O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C 4C(c3ccc(Cl)cc3)CNC4; c1cc(ccc1[C@@H]2CN C[C@H]2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl; Clc1ccc(cc1)[CH]2CNC[CH]2C(=O)Nc3cc4CC= NC(=O)c4cc3Cl; Clc1ccc(cc1)[C@@H]2CNC[C@ H]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl |
(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide |
| 4430 | 3NE CHEMBL1230164 ZINC000058638453 |
1 | C14 H7 F6 N3 O | InChI=1S/C14H7F6N3O/c15-1 3(16,17)7-3-1-2-6(4-7)11- 10-8(14(18,19)20)5-9(24)2 1-12(10)23-22-11/h1-5H,(H 2,21,22,23,24); YEINPIKXEQEWSU-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23 )C(F)(F)F; c1cc(cc(c1)C(F)(F)F)c2c3c([nH ]n2)NC(=O)C=C3C(F)(F)F; FC(F)(F)c3cccc(c 2nnc1NC(=O)C=C(c12)C(F)(F)F)c3 |
4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one |
| 4431 | 3NF CHEMBL65543 DB11102 ZINC000000156395 |
1 | C11 H13 N O4 | InChI=1S/C11H13NO4/c1-7(1 3)12-10(11(15)16)6-8-2-4- 9(14)5-3-8/h2-5,10,14H,6H 2,1H3,(H,12,13)(H,15,16)/ t10-/m0/s1; CAHKINHBCWCHCF-JTQLQIEISA-N |
O=C(O)C(NC(=O)C)Cc1ccc(O)cc1; CC(=O)NC(C c1ccc(cc1)O)C(=O)O; CC(=O)N[C@@H](Cc1ccc (cc1)O)C(=O)O; CC(=O)N[C@@H](Cc1ccc(O)cc 1)C(O)=O; CC(=O)N[CH](Cc1ccc(O)cc1)C(O)= O |
N-acetyl-L-tyrosine |
| 4432 | 3NG CHEMBL1230165 DB15408 ZINC000058638454 |
31 | C19 H12 Cl N3 O2 | InChI=1S/C19H12ClN3O2/c20 -12-2-1-3-13(9-12)22-18-1 5-6-7-21-10-16(15)14-5-4- 11(19(24)25)8-17(14)23-18 /h1-10H,(H,22,23)(H,24,25 ); MUOKSQABCJCOPU-UHFFFAOYSA-N |
O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c 4; c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2) C(=O)O; OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c 3)c4ccncc24 |
5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
| 4433 | 3NH DB01824 |
2 | C36 H43 N3 O7 | InChI=1S/C36H43N3O7/c37-3 4(42)46-31-18-25-13-7-8-1 4-27(25)32(31)28-21-38-36 (33(28)41,19-24-11-5-2-6- 12-24)20-30(40)29(17-23-9 -3-1-4-10-23)39-35(43)45- 26-15-16-44-22-26/h1-14,2 6,28-32,34,38,40,42H,15-2 2,37H2,(H,39,43)/t26-,28- ,29-,30-,31+,32+,34-,36-/ m0/s1; BYWKHOXUUACYRY-RJAVELRTSA-N |
c1ccc(cc1)CC(C(CC2(C(=O)C(CN2)C3c4ccccc4 CC3OC(N)O)Cc5ccccc5)O)NC(=O)OC6CCOC6; c1 ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(CN2) [C@H]3c4ccccc4C[C@H]3OC(N)O)Cc5ccccc5)O) NC(=O)OC6CCOC6; N[C@@H](O)O[C@@H]1Cc2ccc cc2[C@@H]1[C@@H]3CN[C@](C[C@H](O)[C@H](C c4ccccc4)NC(=O)O[C@H]5CCOC5)(Cc6ccccc6)C 3=O; N[CH](O)O[CH]1Cc2ccccc2[CH]1[CH]3CN [C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5C COC5)(Cc6ccccc6)C3=O; O=C(OC1CCOC1)NC(Cc 2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O )N)CN5)Cc6ccccc6 |
(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE |
| 4434 | 3NI | 24 | Ni | InChI=1S/Ni/q+3; JDRCAGKFDGHRNQ-UHFFFAOYSA-N |
[Ni+3] | NICKEL (III) ION |
| 4435 | 3NJ ZINC000221478670 |
2 | C6 H3 F O3 | InChI=1S/C6H3FO3/c7-4-1-2 -5(8)10-6(9)3-4/h1-3H; MARYQJLDFKFFCO-UHFFFAOYSA-N |
C1=CC(=O)OC(=O)C=C1F; FC1=CC(=O)OC(=O)C= C1; FC=1C=CC(=O)OC(=O)C=1 |
4-fluorooxepine-2,7-dione |
| 4436 | 3NK ZINC000100770016 |
5 | C15 H14 O3 | InChI=1S/C15H14O3/c1-10(1 6)7-15(17)13-4-3-12-9-14( 18-2)6-5-11(12)8-13/h3-6, 8-9H,7H2,1-2H3; HGXDFGVHMYOSDC-UHFFFAOYSA-N |
COc1ccc2cc(ccc2c1)C(=O)CC(C)=O; CC(=O)CC (=O)c1ccc2cc(ccc2c1)OC |
1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE |
| 4437 | 3NL ZINC000219083663 |
1 | C24 H23 Cl N8 O2 | InChI=1S/C24H23ClN8O2/c25 -21-6-1-2-7-22(21)31-24(3 5)30-18-12-27-32(15-18)19 -5-3-4-16(10-19)23(34)29- 17-11-28-33(14-17)20-8-9- 26-13-20/h1-7,10-12,14-15 ,20,26H,8-9,13H2,(H,29,34 )(H2,30,31,35)/t20-/m0/s1; IMARJVJNXLXPIX-FQEVSTJZSA-N |
c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(= O)Nc4cnn(c4)[C@H]5CCNC5)Cl; Clc1ccccc1NC (=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[ C@H]5CCNC5; c1ccc(c(c1)NC(=O)Nc2cnn(c2)c 3cccc(c3)C(=O)Nc4cnn(c4)C5CCNC5)Cl; Clc1 ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4 cnn(c4)[CH]5CCNC5; Clc1ccccc1NC(=O)Nc2cn (nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5 |
3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide |
| 4438 | 3NM ZINC000058631835 |
11 | C7 H10 N O6 P S | InChI=1S/C7H10NO6PS/c1-4- 5(2-3-14-15(11,12)13)16-6 (8-4)7(9)10/h2-3H2,1H3,(H ,9,10)(H2,11,12,13); XWECMAHAKFWYNV-UHFFFAOYSA-N |
O=P(O)(O)OCCc1sc(nc1C)C(=O)O; Cc1c(sc(n1 )C(=O)O)CCOP(=O)(O)O; Cc1nc(sc1CCO[P](O) (O)=O)C(O)=O |
4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid |
| 4439 | 3NP CHEMBL451226 ZINC000000895862 |
11 | C3 H5 N O4 | InChI=1S/C3H5NO4/c5-3(6)1 -2-4(7)8/h1-2H2,(H,5,6); WBLZUCOIBUDNBV-UHFFFAOYSA-N |
C(C[N+](=O)[O-])C(=O)O; [O-][N+](=O)CCC( =O)O; OC(=O)CC[N+]([O-])=O |
3-NITROPROPANOIC ACID |
| 4440 | 3NQ CHEMBL4280255 |
4 | C24 H32 N2 O2 | InChI=1S/C24H32N2O2/c1-23 -10-8-20-17(19(23)6-5-18( 23)15-4-3-11-25-14-15)13- 22(26-28)21-12-16(27)7-9- 24(20,21)2/h3-5,11,14,16- 17,19-21,27-28H,6-10,12-1 3H2,1-2H3/b26-22+/t16-,17 -,19-,20-,21+,23+,24+/m0/ s1; ZKFOPNLIHMQTMV-ZVWUODORSA-N |
C[C@]12CC[C@@H](C[C@@H]1/C(=N/O)/C[C@@H] 3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O; C[C@]12CC[C@H](O)C[C@@H]1/C(C[C@@H]3[C@ @H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)=N/O; CC12CCC(CC1C(=NO)CC3C2CCC4(C3CC=C4c5ccc nc5)C)O; C[C]12CC[CH](O)C[CH]1C(C[CH]3[C H]2CC[C]4(C)[CH]3CC=C4c5cccnc5)=NO; O\N= C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CC C(O)CC34 |
6-oxime-17-(3-pyridyl)-androst-16-en-3-ol |
| 4441 | 3NR CHEMBL4209941 |
4 | C25 H30 N2 O | InChI=1S/C25H30N2O/c1-24- 10-8-22-19(21(24)6-5-20(2 4)16-4-3-11-27-15-16)12-1 7(14-26)23-13-18(28)7-9-2 5(22,23)2/h3-5,11,15,18-1 9,21-22,28H,6-10,12-13H2, 1-2H3/t18-,19-,21-,22-,24 +,25+/m0/s1; XMYHDPOWFDNIDA-SQRYLOHGSA-N |
C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C )[CH]3CC=C4c5cccnc5)C#N; C[C@]12CC[C@H]( O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3 CC=C4c5cccnc5)C#N; CC12CCC(CC1=C(CC3C2CC C4(C3CC=C4c5cccnc5)C)C#N)O; C[C@]12CC[C@ @H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3C C=C4c5cccnc5)C)C#N)O; N#CC4=C1CC(O)CCC1( C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C |
6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol |
| 4442 | 3NS ZINC000095921169 |
2 | C21 H30 N4 O5 | InChI=1S/C21H30N4O5/c1-13 (2)16(21(30)24-15(12-26)1 0-20(28)29)11-19(27)22-8- 9-25-14(3)23-17-6-4-5-7-1 8(17)25/h4-7,13,15-16,26H ,8-12H2,1-3H3,(H,22,27)(H ,24,30)(H,28,29)/t15-,16- /m0/s1; LAXUUUDZAVTGRW-HOTGVXAUSA-N |
Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(C C(=O)O)CO; O=C(O)CC(NC(=O)C(C(C)C)CC(=O) NCCn1c2ccccc2nc1C)CO; Cc1nc2ccccc2n1CCNC (=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C O; CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C (=O)N[CH](CO)CC(O)=O; CC(C)[C@H](CC(=O)N CCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)= O |
(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid |
| 4443 | 3NT CHEMBL114059 ZINC000001700066 |
3 | C7 H7 N O2 | InChI=1S/C7H7NO2/c1-6-3-2 -4-7(5-6)8(9)10/h2-5H,1H3; QZYHIOPPLUPUJF-UHFFFAOYSA-N |
Cc1cccc(c1)[N+]([O-])=O; O=[N+]([O-])c1c ccc(c1)C; Cc1cccc(c1)[N+](=O)[O-] |
3-NITROTOLUENE |
| 4444 | 3NU CHEMBL1230169 ZINC000058633320 |
1 | C16 H24 N6 | InChI=1S/C16H24N6/c1-11(2 )15-13(10-18-21-15)14-4-7 -17-16(20-14)19-12-5-8-22 (3)9-6-12/h4,7,10-12H,5-6 ,8-9H2,1-3H3,(H,18,21)(H, 17,19,20); YVKZWLZGQQCODL-UHFFFAOYSA-N |
n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3; CC(C )c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2; CC(C) c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C |
4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine; 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine |
| 4445 | 3NV CHEMBL1230170 ZINC000058660608 |
1 | C19 H23 Cl N8 | InChI=1S/C19H23ClN8/c1-12 (2)17-16(18(20)27-26-17)1 4-5-6-22-19(24-14)25-15-4 -3-13(11-23-15)28-9-7-21- 8-10-28/h3-6,11-12,21H,7- 10H2,1-2H3,(H,26,27)(H,22 ,23,24,25); ZGJLAVYYTJNBMN-UHFFFAOYSA-N |
CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4C CNCC4)n2; CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2 )Nc3ccc(cn3)N4CCNCC4; Clc4c(c1nc(ncc1)Nc 3ncc(N2CCNCC2)cc3)c(nn4)C(C)C |
4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine; 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine |
| 4446 | 3NW CHEMBL1230171 ZINC000058650329 |
1 | C24 H34 N8 O S | InChI=1S/C24H34N8OS/c1-6- 25-23(33)27-14-17-9-7-8-1 0-18(17)19-13-20(21-15-28 -24(34-21)29-16(2)3)31-22 (30-19)26-11-12-32(4)5/h7 -10,13,15-16H,6,11-12,14H 2,1-5H3,(H,28,29)(H2,25,2 7,33)(H,26,30,31); JQWPDTBHOVYRPB-UHFFFAOYSA-N |
CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3 sc(NC(C)C)nc3; CCNC(=O)NCc1ccccc1c2cc(nc (n2)NCCN(C)C)c3cnc(s3)NC(C)C; O=C(NCC)NC c1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN( C)C |
1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea |
| 4447 | 3NX CHEMBL4210141 |
4 | C25 H32 N2 O2 | InChI=1S/C25H32N2O2/c1-24 -10-8-21-17(20(24)6-5-19( 24)15-4-3-11-27-14-15)13- 18(23(26)29)22-12-16(28)7 -9-25(21,22)2/h3-5,11,14, 16-17,20-21,28H,6-10,12-1 3H2,1-2H3,(H2,26,29)/t16- ,17-,20-,21-,24+,25+/m0/s 1; CPGOQTKJUPLDPD-ACAUBTHISA-N |
C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC [C@@]4(C)[C@H]3CC=C4c5cccnc5)C(N)=O; O=C (N)C4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=C CC3C5C4)C; C[C]12CC[CH](O)CC1=C(C[CH]3[C H]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C(N)=O; C C12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C )C(=O)N)O; C[C@]12CC[C@@H](CC1=C(C[C@@H] 3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C( =O)N)O |
3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide |
| 4448 | 3NY CHEMBL1414349 ZINC000005425432 |
14 | C6 H4 N4 O2 | InChI=1S/C6H4N4O2/c11-10( 12)4-1-2-5-6(3-4)8-9-7-5/ h1-3H,(H,7,8,9); AOCDQWRMYHJTMY-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc2[nH]nnc2c1; [O-][N+](= O)c1cc2nnnc2cc1; c1cc2c(cc1[N+](=O)[O-]) nn[nH]2 |
5-nitro-1H-benzotriazole |
| 4449 | 3NZ ZINC000098208462 |
1 | C20 H25 N7 O5 | InChI=1S/C20H25N7O5/c1-31 -11-4-2-10(3-5-11)6-12(21 )19(30)26-14-13(7-28)32-2 0(16(14)29)27-9-25-15-17( 22)23-8-24-18(15)27/h2-5, 8-9,12-14,16,20,28-29H,6- 7,21H2,1H3,(H,26,30)(H2,2 2,23,24)/t12-,13+,14+,16+ ,20+/m0/s1; FEUXXQHFLIJGOX-GJIZYBQMSA-N |
COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O [CH]2CO)n3cnc4c(N)ncnc34)cc1; O=C(NC3C(O C(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC) cc4; COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3c nc4c3ncnc4N)CO)N; COc1ccc(cc1)C[C@@H](C( =O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c 3ncnc4N)CO)N; COc1ccc(C[C@H](N)C(=O)N[C@ H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N) ncnc34)cc1 |
3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine |
| 4450 | 3O0 CHEMBL1614763 ZINC000001398640 |
1 | C16 H11 Cl N4 O3 S | InChI=1S/C16H11ClN4O3S/c1 7-10-4-6-11(7-5-10)19-16- 20-15(18)14(25-16)13(22)9 -2-1-3-12(8-9)21(23)24/h1 -8H,18H2,(H,19,20); YQRVBHMYUSGXHL-UHFFFAOYSA-N |
c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)N c3ccc(cc3)Cl)N; [O-][N+](=O)c1cccc(c1)C( =O)c2sc(nc2N)Nc3ccc(Cl)cc3; Nc1nc(Nc2ccc (Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O |
{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone |
| 4451 | 3O1 CHEMBL3359166 ZINC000215713355 |
1 | C15 H24 N2 O5 S | InChI=1S/C15H24N2O5S/c1-1 5(2,3)22-14(18)17-10-4-5- 11-21-12-6-8-13(9-7-12)23 (16,19)20/h6-9H,4-5,10-11 H2,1-3H3,(H,17,18)(H2,16, 19,20); ULDQAZFJSXNRJO-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1 ; CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(= O)=O; CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O )(=O)N |
tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate; tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate |
| 4452 | 3O2 CHEMBL1771216 ZINC000071341734 |
4 | C26 H31 F3 N6 O7 S | InChI=1S/C26H31F3N6O7S/c1 -40-18-16-34-14-11-25(12- 15-34,24(36)32-37)43(38,3 9)22-9-7-20(8-10-22)41-17 -2-13-35-31-23(30-33-35)1 9-3-5-21(6-4-19)42-26(27, 28)29/h3-10,37H,2,11-18H2 ,1H3,(H,32,36); MTRATHZFTCSGDT-UHFFFAOYSA-N |
O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OC CCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4; COCC N1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OC CCn3nc(nn3)c4ccc(cc4)OC(F)(F)F; COCCN1CC C(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nn c(n3)c4ccc(OC(F)(F)F)cc4)cc2 |
N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide |
| 4453 | 3O3 ZINC000066166244 |
2 | C9 H16 N2 O6 | InChI=1S/C9H16N2O6/c10-5( 8(14)15)3-4-11-6(9(16)17) 1-2-7(12)13/h5-6,11H,1-4, 10H2,(H,12,13)(H,14,15)(H ,16,17)/t5-,6-/m0/s1; VTEXNADNTYNYRI-WDSKDSINSA-N |
N[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O ; O=C(O)C(NCCC(N)C(=O)O)CCC(=O)O; C(CC(= O)O)C(C(=O)O)NCCC(C(=O)O)N; N[CH](CCN[CH ](CCC(O)=O)C(O)=O)C(O)=O; C(CC(=O)O)[C@@ H](C(=O)O)NCC[C@@H](C(=O)O)N |
N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid |
| 4454 | 3O4 CHEMBL1077458 ZINC000049052277 |
4 | C22 H23 N5 O2 | InChI=1S/C22H23N5O2/c1-16 (28)24-18-4-2-17(3-5-18)2 1-10-11-23-22(26-21)25-19 -6-8-20(9-7-19)27-12-14-2 9-15-13-27/h2-11H,12-15H2 ,1H3,(H,24,28)(H,23,25,26 ); RMBHIVQOFNFWFU-UHFFFAOYSA-N |
O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3 )cc4)C; CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3cc c(cc3)N4CCOCC4; CC(=O)Nc1ccc(cc1)c2ccnc( Nc3ccc(cc3)N4CCOCC4)n2 |
N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide |
| 4455 | 3O5 CHEMBL3558697 ZINC000145009167 |
2 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c11- 7-1-2-8-15-9-3-5-10(6-4-9 )16(12,13)14/h3-6H,1-2,7- 8,11H2,(H2,12,13,14); FRXJBOBSXLTMJW-UHFFFAOYSA-N |
NCCCCOc1ccc(cc1)[S](N)(=O)=O; O=S(=O)(N) c1ccc(OCCCCN)cc1; c1cc(ccc1OCCCCN)S(=O)( =O)N |
4-(4-sulfamoyl-phenoxy)-butylammonium; 4-(4-aminobutoxy)benzenesulfonamide |
| 4456 | 3O6 CHEMBL579640 ZINC000001030364 |
2 | C18 H13 F5 N4 O | InChI=1S/C18H13F5N4O/c1-2 7-16(25-17(28)24-13-8-6-1 2(20)7-9-13)14(15(26-27)1 8(21,22)23)10-2-4-11(19)5 -3-10/h2-9H,1H3,(H2,24,25 ,28); BJWCFFZTMUBHLH-UHFFFAOYSA-N |
Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3 )C(F)(F)F; Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc 2)F)NC(=O)Nc3ccc(cc3)F; FC(F)(F)c2nn(c(c 2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C |
1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea |
| 4457 | 3O7 CHEMBL5201761 ZINC000003875542 |
1 | C14 H8 O6 | InChI=1S/C14H8O6/c15-5-1- 2-6(16)10-9(5)13(19)11-7( 17)3-4-8(18)12(11)14(10)2 0/h1-4,15-18H; SOGCSKLTQHBFLP-UHFFFAOYSA-N |
c1cc(c2c(c1O)C(=O)c3c(ccc(c3C2=O)O)O)O; Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12; O=C2c1c(c(O)ccc1O)C(=O)c3c2c(O)ccc3O |
1,4,5,8-tetrahydroxyanthracene-9,10-dione; 1,4,5,8-Tetrahydroxy anthraquinone |
| 4458 | 3O8 CHEMBL574167 ZINC000039471307 |
1 | C18 H19 N3 O5 | InChI=1S/C18H19N3O5/c19-9 -1-2-10(21-6-5-20-7-8-22) 14-13(9)17(25)15-11(23)3- 4-12(24)16(15)18(14)26/h1 -4,20-24H,5-8,19H2; NBSLQRRHRCDIHJ-UHFFFAOYSA-N |
c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCC NCCO; Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O) c3C(=O)c12; O=C2c1c(c(NCCNCCO)ccc1N)C(=O )c3c2c(O)ccc3O |
1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione |
| 4459 | 3OA ZINC000005387082 |
1 | C22 H26 N2 O8 | InChI=1S/C22H26N2O8/c25-7 -11-31-9-5-23-13-1-2-14(2 4-6-10-32-12-8-26)18-17(1 3)21(29)19-15(27)3-4-16(2 8)20(19)22(18)30/h1-4,23- 28H,5-12H2; PMHSWCVRSMQFMZ-UHFFFAOYSA-N |
OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O) c3C(=O)c12; c1cc(c2c(c1NCCOCCO)C(=O)c3c( ccc(c3C2=O)O)O)NCCOCCO; O=C2c1c(c(NCCOCC O)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O |
1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione |
| 4460 | 3OB CHEMBL1230172 ZINC000058660612 |
1 | C25 H23 Cl N4 O3 | InChI=1S/C25H23ClN4O3/c1- 29(2)24-22(33-21-10-16(14 -27)9-19(26)11-21)12-20(2 8-25(24)32)13-23(31)30-8- 7-17-5-3-4-6-18(17)15-30/ h3-6,9-12H,7-8,13,15H2,1- 2H3,(H,28,32); CLCCLHPVIUSCJF-UHFFFAOYSA-N |
CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2 )Oc4cc(cc(c4)Cl)C#N; CN(C)C1=C(Oc2cc(Cl) cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O ; O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C( N2)CC(=O)N4Cc3ccccc3CC4 |
3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile |
| 4461 | 3OC ZINC000005019352 |
4 | C7 H10 O3 | InChI=1S/C7H10O3/c8-6-3-1 -2-5(4-6)7(9)10/h5H,1-4H2 ,(H,9,10)/t5-/m1/s1; WATQNARHYZXAGY-RXMQYKEDSA-N |
C1C[C@H](CC(=O)C1)C(=O)O; C1CC(CC(=O)C1) C(=O)O; OC(=O)[CH]1CCCC(=O)C1; OC(=O)[C@ @H]1CCCC(=O)C1; O=C(O)C1CC(=O)CCC1 |
(1R)-3-oxocyclohexanecarboxylic acid |
| 4462 | 3OD ZINC000016052100 |
1 | C17 H25 N5 O15 P2 | InChI=1S/C17H25N5O15P2/c1 -6(23)34-13-8(36-17(27)12 (13)26)3-33-39(30,31)37-3 8(28,29)32-2-7-10(24)11(2 5)16(35-7)22-5-21-9-14(18 )19-4-20-15(9)22/h4-5,7-8 ,10-13,16-17,24-27H,2-3H2 ,1H3,(H,28,29)(H,30,31)(H 2,18,19,20)/t7-,8+,10-,11 -,12-,13-,16-,17+/m1/s1; HNHCIVXQBMBKPQ-ARMUENPQSA-N |
CC(=O)O[CH]1[CH](O)[CH](O)O[CH]1CO[P](O) (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2 O)n3cnc4c(N)ncnc34; O=P(O)(OCC3OC(n1c2nc nc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O )C4OC(=O)C; CC(=O)O[C@@H]1[C@@H](O[C@@H] ([C@@H]1O)O)CO[P@](=O)(O)O[P@@](=O)(O)OC [C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncn c4N)O)O; CC(=O)O[C@H]1[C@@H](O)[C@@H](O) O[C@H]1CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H] 2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc3 4; CC(=O)OC1C(OC(C1O)O)COP(=O)(O)OP(=O)( O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
|
| 4463 | 3OE CHEMBL1269196 ZINC000064512335 |
4 | C34 H37 N3 O5 S | InChI=1S/C34H37N3O5S/c1-2 3-19-20-43-30(23)21-35-33 (40)29(18-13-25-9-5-3-6-1 0-25)36-34(41)31(24(2)38) 37-32(39)27-14-16-28(17-1 5-27)42-22-26-11-7-4-8-12 -26/h3-12,14-17,19-20,24, 29,31,38H,13,18,21-22H2,1 -2H3,(H,35,40)(H,36,41)(H ,37,39)/t24-,29+,31+/m1/s 1; ARBUDFCHDYTBDG-AVKNQKEWSA-N |
C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1) C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C; C c1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O )NC(=O)c3ccc(cc3)OCc4ccccc4; O=C(c2ccc(O Cc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C )CCc4ccccc4)C(O)C; Cc1ccsc1CNC(=O)[C@H]( CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O) c3ccc(cc3)OCc4ccccc4; C[C@@H](O)[C@H](NC (=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC c3ccccc3)C(=O)NCc4sccc4C |
4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide |
| 4464 | 3OF | 0 | Fe H4 O2 | InChI=1/Fe.2H2O/h;2*1H2/q +3;;/rFeH4O2/c2-1-3/h2-3H 2/q+3; SZDOSDXWAOBQFH-SWXSXKEPAZ |
O|[Fe+3]|O; [OH2][Fe+3][OH2] | HYDRATED FE (III) ION, 2 WATERS COORDINATED |
| 4465 | 3OG ZINC000058632039 |
2 | C18 H32 O4 | InChI=1S/C18H32O4/c1-3-4- 5-6-7-8-9-10-12-16(21-15( 2)19)17-13-11-14-18(20)22 -17/h16-17H,3-14H2,1-2H3/ t16-,17+/m0/s1; SPOXUSGCKOQPRB-DLBZAZTESA-N |
O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1; CCCCCC CCCCC(C1CCCC(=O)O1)OC(=O)C; CCCCCCCCCC[C @H](OC(C)=O)[C@H]1CCCC(=O)O1; CCCCCCCCCC [C@@H]([C@H]1CCCC(=O)O1)OC(=O)C; CCCCCCC CCC[CH](OC(C)=O)[CH]1CCCC(=O)O1 |
(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate; (5R,6S)-6-acetoy-5-hexadecanolide |
| 4466 | 3OH CHEMBL1205969 DB03688 ZINC000000895452 |
23 | C3 H6 O3 | InChI=1S/C3H6O3/c4-2-1-3( 5)6/h4H,1-2H2,(H,5,6); ALRHLSYJTWAHJZ-UHFFFAOYSA-N |
OCCC(O)=O; O=C(O)CCO; C(CO)C(=O)O | 3-HYDROXY-PROPANOIC ACID |
| 4467 | 3OJ CHEMBL4467344 DB16039 |
1 | C15 H9 B N2 O3 | InChI=1S/C15H9BN2O3/c17-7 -10-1-2-13(5-11(10)8-18)2 1-14-3-4-15-12(6-14)9-20- 16(15)19/h1-6,19H,9H2; UBMGTTRDNUKZMT-UHFFFAOYSA-N |
OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12; B1( c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O; N#Cc 3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N |
4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile |
| 4468 | 3OK CHEMBL1979181 ZINC000005117117 |
1 | C18 H20 N4 O4 | InChI=1S/C18H20N4O4/c19-5 -7-21-9-1-2-10(22-8-6-20) 14-13(9)17(25)15-11(23)3- 4-12(24)16(15)18(14)26/h1 -4,21-24H,5-8,19-20H2; CLVFWRBVFBUDQU-UHFFFAOYSA-N |
c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O) NCCN; O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c (O)ccc3O; NCCNc1ccc(NCCN)c2C(=O)c3c(O)cc c(O)c3C(=O)c12 |
1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione |
| 4469 | 3OL CHEMBL1230177 ZINC000001562157 |
4 | C8 H16 O | InChI=1S/C8H16O/c1-3-5-6- 7-8(9)4-2/h4,8-9H,2-3,5-7 H2,1H3/t8-/m0/s1; VSMOENVRRABVKN-QMMMGPOBSA-N |
CCCCC[C@H](C=C)O; CCCCC[CH](O)C=C; OC(/C =C)CCCCC; CCCCCC(C=C)O; CCCCC[C@@H](O)C= C |
(3R)-oct-1-en-3-ol |
| 4470 | 3OM DB03025 ZINC000002026960 |
1 | C8 H16 O | InChI=1S/C8H16O/c1-3-5-6- 7-8(9)4-2/h4,8-9H,2-3,5-7 H2,1H3/t8-/m1/s1; VSMOENVRRABVKN-MRVPVSSYSA-N |
CCCCC[C@@H](C=C)O; CCCCC[CH](O)C=C; OC(/ C=C)CCCCC; CCCCC[C@H](O)C=C; CCCCCC(C=C) O |
(3S)-1-octen-3-ol |
| 4471 | 3ON DB02253 ZINC000012501797 |
4 | C30 H42 O2 | InChI=1S/C30H42O2/c1-23(1 2-8-9-13-24(2)15-11-17-26 (4)22-31)14-10-16-25(3)18 -19-29-27(5)20-28(32)21-3 0(29,6)7/h8-19,28,31-32H, 20-22H2,1-7H3/b9-8+,14-10 +,15-11+,19-18+,23-12-,24 -13-,25-16+,26-17+/t28-/m 1/s1; FNAJVVMDXCOSFY-VFGOXHQXSA-N |
OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C \C=C(/C)CO)C)C)C)C(C)(C)C1)C; CC1=C(C(CC (C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C (C)CO)C)C; C\C(CO)=C/C=C/C(C)=C\C=C\C=C( C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C )C; CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\ C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\ C; CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C= CC1=C(C)C[CH](O)CC1(C)C |
(3R)-3-HYDROXY-8'-APOCAROTENOL; (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL |
| 4472 | 3OO CHEMBL4172977 ZINC000212414581 |
2 | C14 H21 Br N2 O | InChI=1S/C14H21BrN2O/c1-1 4(2,3)17-9-5-8-16-13(18)1 1-6-4-7-12(15)10-11/h4,6- 7,10,17H,5,8-9H2,1-3H3,(H ,16,18); XUFUVCIZFNREBI-UHFFFAOYSA-N |
O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C; CC(C)(C) NCCCNC(=O)c1cccc(c1)Br; CC(C)(C)NCCCNC(= O)c1cccc(Br)c1 |
3-bromo-N-[3-(tert-butylamino)propyl]benzamide |
| 4473 | 3OP CHEMBL117680 |
1 | C10 H8 N2 O | InChI=1S/C10H8N2O/c1-3-9( 7-11-5-1)13-10-4-2-6-12-8 -10/h1-8H; VZUJTDYSGISPLP-UHFFFAOYSA-N |
c1cc(cnc1)Oc2cccnc2; O(c1cccnc1)c2cccnc2 ; O(c1cnccc1)c2cccnc2 |
3,3'-oxydipyridine |
| 4474 | 3OQ ZINC000068267190 |
5 | C18 H15 F4 N O3 S | InChI=1S/C18H15F4NO3S/c1- 17(24,18(20,21)22)14-3-5- 15(6-4-14)27(25,26)16-7-2 -12(11-23)10-13(16)8-9-19 /h2-7,10,24H,8-9H2,1H3/t1 7-/m0/s1; HRHAWLGWRWLWQL-KRWDZBQOSA-N |
CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)( C(F)(F)F)O; C[C@](O)(c1ccc(cc1)[S](=O)(= O)c2ccc(cc2CCF)C#N)C(F)(F)F; O=S(=O)(c1c cc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF; C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2C CF)C#N)C(F)(F)F; C[C@](c1ccc(cc1)S(=O)(= O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O |
3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile |
| 4475 | 3OR CHEMBL1614766 DB12933 ZINC000043103796 |
1 | C20 H19 F3 I N3 O5 | InChI=1S/C20H19F3IN3O5/c2 1-14-9-12(24)3-4-15(14)25 -19-13(20(30)26-31-7-5-28 )8-11(17(22)18(19)23)10-2 7-16(29)2-1-6-32-27/h3-4, 8-9,25,28H,1-2,5-7,10H2,( H,26,30); FIMYFEGKMOCQKT-UHFFFAOYSA-N |
Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F )CN3OCCCC3=O; OCCONC(=O)c1cc(CN2OCCCC2=O )c(F)c(F)c1Nc3ccc(I)cc3F; c1cc(c(cc1I)F) Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO |
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide |
| 4476 | 3OS CHEMBL1684486 ZINC000066073625 |
1 | C20 H18 F3 N3 O5 | InChI=1S/C20H18F3N3O5/c1- 2-12-3-4-16(15(21)9-12)25 -19-14(20(29)26-31-8-6-28 )10-13(17(22)18(19)23)11- 24-30-7-5-27/h1,3-4,9-11, 25,27-28H,5-8H2,(H,26,29) /b24-11+; NLXYHBBGDADWQY-BHGWPJFGSA-N |
C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO) C(=O)NOCCO; OCCONC(=O)c1cc(\C=N\OCCO)c(F )c(F)c1Nc2ccc(cc2F)C#C; O=C(NOCCO)c1c(c( F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F; OC CONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc 2F)C#C |
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide |
| 4477 | 3OT CHEMBL4103593 ZINC000263621360 |
2 | C29 H31 N3 O3 | InChI=1S/C29H31N3O3/c1-34 -28-21-23(8-5-9-27(28)33) 24-11-12-26-25(20-24)30-2 9(13-10-22-6-3-2-4-7-22)3 2(26)15-14-31-16-18-35-19 -17-31/h2-9,11-12,20-21H, 10,13-19H2,1H3; ZSTNBLSPAMZIQD-UHFFFAOYSA-N |
COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(C Cc5ccccc5)nc3c2; O=C1C=CC=C(C=C1OC)c2cc3 nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5; COC1=C C(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)C Cc5ccccc5 |
2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one |
| 4478 | 3OU CHEMBL4116421 ZINC000068149988 |
1 | C34 H36 N6 O5 | InChI=1S/C34H36N6O5/c1-37 (2)25-8-9-27-22(17-25)11- 12-40(33(27)43)30-6-4-5-2 6(28(30)21-41)24-18-29(34 (44)38(3)20-24)36-31-10-7 -23(19-35-31)32(42)39-13- 15-45-16-14-39/h4-10,17-2 0,41H,11-16,21H2,1-3H3,(H ,35,36); SJBGHIGDLWCJIO-UHFFFAOYSA-N |
CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3 )c4cccc(c4CO)N5CCc6cc(ccc6C5=O)N(C)C; O= C(c1ccc(nc1)NC5=CC(c4cccc(N3C(=O)c2ccc(N (C)C)cc2CC3)c4CO)=CN(C5=O)C)N6CCOCC6; CN (C)c1ccc2C(=O)N(CCc2c1)c3cccc(c3CO)C4=CN (C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6 |
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one |
| 4479 | 3OV CHEMBL3358339 ZINC000116946601 |
1 | C34 H33 F N6 O5 | InChI=1S/C34H33FN6O5/c1-3 8(2)24-15-21-9-10-41(34(4 5)31(21)27(35)17-24)29-6- 4-5-25(26(29)20-42)23-16- 28(33(44)39(3)19-23)37-30 -8-7-22(18-36-30)32(43)40 -11-13-46-14-12-40/h4-10, 15-19,42H,11-14,20H2,1-3H 3,(H,36,37); PCVMXQPADBQRFE-UHFFFAOYSA-N |
CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO )C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CC OCC6; CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3 CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F )N(C)C; O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C= Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C) N6CCOCC6 |
6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one |
| 4480 | 3OW ZINC000058632041 |
1 | C37 H48 N4 O7 S | InChI=1S/C37H48N4O7S/c1-2 3(2)20-38-37(45)31(24(3)4 )19-33(42)32-22-48-21-25- 11-10-14-27(15-25)34(26-1 2-8-7-9-13-26)40-36(44)29 -16-28(35(43)39-32)17-30( 18-29)41(5)49(6,46)47/h7- 18,23-24,31-34,42H,19-22H 2,1-6H3,(H,38,45)(H,39,43 )(H,40,44)/t31-,32-,33-,3 4-/m0/s1; NUOROLSRIMMSEX-CUPIEXAXSA-N |
CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2 cccc(c2)[C@@H](NC(=O)c3cc(cc(c3)C(=O)N1) N(C)[S](C)(=O)=O)c4ccccc4)C(C)C; CC(C)CN C(=O)[CH](C[CH](O)[CH]1COCc2cccc(c2)[CH] (NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O) =O)c4ccccc4)C(C)C; CC(C)CNC(=O)C(CC(C1CO Cc2cccc(c2)C(NC(=O)c3cc(cc(c3)N(C)S(=O)( =O)C)C(=O)N1)c4ccccc4)O)C(C)C; CC(C)CNC( =O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[C @@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(= O)N1)c4ccccc4)O)C(C)C; O=C(NCC(C)C)C(C(C )C)CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccc cc2)c3cccc(c3)COC4)N(C)S(=O)(=O)C |
|
| 4481 | 3OX ZINC000058632044 |
1 | C37 H48 N4 O7 S | InChI=1S/C37H48N4O7S/c1-2 3(2)20-38-37(45)31(24(3)4 )19-33(42)32-22-48-21-25- 11-10-14-27(15-25)34(26-1 2-8-7-9-13-26)40-36(44)29 -16-28(35(43)39-32)17-30( 18-29)41(5)49(6,46)47/h7- 18,23-24,31-34,42H,19-22H 2,1-6H3,(H,38,45)(H,39,43 )(H,40,44)/t31-,32-,33-,3 4+/m0/s1; NUOROLSRIMMSEX-GZXHTMMISA-N |
CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2 cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N (C)[S](C)(=O)=O)c4ccccc4)C(C)C; CC(C)CNC (=O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[ C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(= O)N1)c4ccccc4)O)C(C)C; CC(C)CNC(=O)[CH]( C[CH](O)[CH]1COCc2cccc(c2)[CH](NC(=O)c3c c(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc 4)C(C)C; CC(C)CNC(=O)C(CC(C1COCc2cccc(c2 )C(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O) N1)c4ccccc4)O)C(C)C; O=C(NCC(C)C)C(C(C)C )CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccccc 2)c3cccc(c3)COC4)N(C)S(=O)(=O)C |
|
| 4482 | 3OY ZINC000058632050 |
0 | C29 H34 Br N5 O7 S | InChI=1S/C29H34BrN5O7S/c1 -4-18-14-29(18,28(39)34-4 3(40,41)21-8-9-21)33-25(3 7)23-13-20(15-35(23)27(38 )16(3)32-24(36)5-2)42-26- 22-12-19(30)7-6-17(22)10- 11-31-26/h4,6-7,10-12,16, 18,20-21,23H,1,5,8-9,13-1 5H2,2-3H3,(H,32,36)(H,33, 37)(H,34,39)/t16-,18-,20- ,23+,29-/m1/s1; UASANAAIVKZTRJ-FLRFPRABSA-N |
CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C( =O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3C C3)Oc4c5cc(ccc5ccn4)Br; O=C(N5C(C(=O)NC2 (C(=O)NS(=O)(=O)C1CC1)CC2\C=C)CC(Oc3nccc 4c3cc(Br)cc4)C5)C(NC(=O)CC)C; CCC(=O)NC( C)C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(= O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br; CCC(=O) N[CH](C)C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[ CH]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5c cc(Br)cc45; CCC(=O)N[C@H](C)C(=O)N1C[C@@ H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N [S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45 |
N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
| 4483 | 3OZ ZINC000064479696 |
1 | C25 H22 Cl2 N2 O4 | InChI=1S/C25H22Cl2N2O4/c1 -15-10-16(6-9-22(15)33-14 -23(30)31)12-29-13-17-4-2 -3-5-19(17)24(29)25(32)28 -21-8-7-18(26)11-20(21)27 /h2-11,24H,12-14H2,1H3,(H ,28,32)(H,30,31)/t24-/m0/ s1; MRCUMHGGUAFXSG-DEOSSOPVSA-N |
Cc1cc(ccc1OCC(=O)O)CN2Cc3ccccc3C2C(=O)Nc 4ccc(cc4Cl)Cl; Cc1cc(CN2Cc3ccccc3[CH]2C( =O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O; Cc1cc(c cc1OCC(=O)O)C[N@@]2Cc3ccccc3[C@H]2C(=O)N c4ccc(cc4Cl)Cl; Clc1ccc(c(Cl)c1)NC(=O)C3 c2ccccc2CN3Cc4ccc(OCC(=O)O)c(c4)C; Cc1cc (CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl) ccc1OCC(O)=O |
[4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid |
| 4484 | 3P0 CHEMBL3358341 ZINC000116940301 |
1 | C36 H38 F N7 O3 | InChI=1S/C36H38FN7O3/c1-3 6(2,22-38)25-16-23-10-11- 44(35(47)33(23)29(37)18-2 5)31-7-5-6-27(28(31)21-45 )24-17-30(34(46)42(4)20-2 4)40-32-9-8-26(19-39-32)4 3-14-12-41(3)13-15-43/h5- 9,16-20,45H,10-15,21H2,1- 4H3,(H,39,40); AGMLIXLHTZGRPZ-UHFFFAOYSA-N |
CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3ccc c(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN (CC6)C)C; N#CC(c5cc(F)c6C(=O)N(c1cccc(c1 CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC 3)cc4)CCc6c5)(C)C; CN1CCN(CC1)c2ccc(NC3= CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5= O)C(C)(C)C#N)c4CO)nc2 |
2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile |
| 4485 | 3P1 CHEMBL1614768 ZINC000064490880 |
3 | C20 H21 N7 O4 | InChI=1S/C20H21N7O4/c21-1 7-14-18(24-9-23-17)27(19- 16(30)15(29)13(8-28)31-19 )20(26-14)22-7-11-6-5-10- 3-1-2-4-12(10)25-11/h1-6, 9,13,15-16,19,28-30H,7-8H 2,(H,22,26)(H2,21,23,24)/ t13-,15-,16-,19-/m1/s1; NAHSCHKAPXMNFP-NVQRDWNXSA-N |
c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C( C(O5)CO)O)O)N; Nc1ncnc2n([CH]3O[CH](CO)[ CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12; c1 ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C @@H]([C@@H]([C@H](O5)CO)O)O)N; Nc1ncnc2n ([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc 4ccc5ccccc5n4)nc12 |
8-[(quinolin-2-ylmethyl)amino]adenosine |
| 4486 | 3P2 CHEMBL3356559 ZINC000223256723 |
1 | C21 H23 N5 O | InChI=1S/C21H23N5O/c1-13- 18(14(2)27-25-13)15-6-8-1 6(9-7-15)19-20(24-21(3,4) 5)26-11-10-22-12-17(26)23 -19/h6-12,24H,1-5H3; YXPVTKHEWGXKEY-UHFFFAOYSA-N |
n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3 C)C)cc4; Cc1c(c(on1)C)c2ccc(cc2)c3c(n4cc ncc4n3)NC(C)(C)C; Cc1onc(C)c1c2ccc(cc2)c 3nc4cnccn4c3NC(C)(C)C |
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine |
| 4487 | 3P3 CHEMBL1230182 ZINC000003818661 |
7 | C21 H18 N2 O4 | InChI=1S/C21H18N2O4/c1-15 (24)19(21(26)23-27)22-20( 25)18-13-11-17(12-14-18)1 0-6-5-9-16-7-3-2-4-8-16/h 2-4,7-8,11-15,19,24,27H,1 H3,(H,22,25)(H,23,26)/t15 -,19+/m1/s1; VUYMSCCEGRLBAF-BEFAXECRSA-N |
C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C# CC#Cc2ccccc2)O; C[C@@H](O)[C@H](NC(=O)c1 ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO; O=C(NC(C (=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2; C C(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2cccc c2)O; C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC# Cc2ccccc2)C(=O)NO |
N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide |
| 4488 | 3P4 ZINC000103526356 |
1 | C23 H29 N6 O3 | InChI=1S/C23H28N6O3/c1-5- 8-9-32-23-17(10-15(11-24- 23)14(4)30)21-25-19-18(6- 2)29(16-12-28(7-3)13-16)2 7-20(19)22(31)26-21/h5,10 -11,16H,1,4,6-9,12-13H2,2 -3H3,(H2,25,26,30,31)/p+1; XQNNCUVRTZCFFZ-UHFFFAOYSA-O |
CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2) c4cc(cnc4OCCC=C)C(=C)O; CCN1CC(C1)[n+]2[ nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C( O)=C; O=C2c3n[n+](c(c3N=C(c1cc(C(\O)=C)c nc1OCC\C=C)N2)CC)C4CN(CC)C4 |
5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE; 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE |
| 4489 | 3P5 CHEMBL1614769 ZINC000064490881 |
3 | C22 H26 Br N O4 S | InChI=1S/C22H26BrNO4S/c23 -19-10-14(4-7-21(19)25)8- 18-12-29(27,28)13-20(22(1 8)26)24-11-15-2-1-3-17(9- 15)16-5-6-16/h1-4,7,9-10, 16,18,20,22,24-26H,5-6,8, 11-13H2/t18-,20+,22+/m1/s 1; NDEIDRFQAYLHLT-CBQOVEMMSA-N |
c1cc(cc(c1)C2CC2)CN[C@H]3CS(=O)(=O)C[C@H ]([C@@H]3O)Cc4ccc(c(c4)Br)O; O[CH]1[CH]( Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[CH]1NCc3c ccc(c3)C4CC4; c1cc(cc(c1)C2CC2)CNC3CS(=O )(=O)CC(C3O)Cc4ccc(c(c4)Br)O; O=S3(=O)CC (C(O)C(NCc1cccc(c1)C2CC2)C3)Cc4ccc(O)c(B r)c4; O[C@H]1[C@H](Cc2ccc(O)c(Br)c2)C[S] (=O)(=O)C[C@@H]1NCc3cccc(c3)C4CC4 |
(3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| 4490 | 3P6 CHEMBL3426309 |
1 | C25 H27 F2 N5 O3 S | InChI=1S/C25H27F2N5O3S/c1 -24-12-18-17(11-20(24)25( 24,26)27)21(31-30-18)23(3 3)29-16-13-28-32(14-16)22 (15-7-3-2-4-8-15)19-9-5-6 -10-36(19,34)35/h2-4,7-8, 13-14,19-20,22H,5-6,9-12H 2,1H3,(H,29,33)(H,30,31)/ t19-,20+,22-,24-/m1/s1; JNRFIKALOWSUBG-DAVFGYKESA-N |
C[C@@]12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)[C@ H](c5ccccc5)[C@H]6CCCCS6(=O)=O)C[C@@H]1C 2(F)F; CC12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4) C(c5ccccc5)C6CCCCS6(=O)=O)CC1C2(F)F; C[C ]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[CH]([CH]5CC CC[S]5(=O)=O)c6ccccc6)c3C[CH]1C2(F)F; C[ C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C @H]5CCCC[S]5(=O)=O)c6ccccc6)c3C[C@@H]1C2 (F)F; O=S6(=O)C(C(c1ccccc1)n5ncc(NC(=O)c 2nnc4c2CC3C(F)(F)C3(C)C4)c5)CCCC6 |
(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide |
| 4491 | 3P7 ZINC000263620470 |
3 | C18 H18 N2 O9 | InChI=1S/C18H18N2O9/c1-9- 7-29-17(19-13(9)16(26)27) 18(8-21,28-2)20-14(23)12( 15(24)25)10-3-5-11(22)6-4 -10/h3-6,8,12,17,22H,1,7H 2,2H3,(H,20,23)(H,24,25)( H,26,27)/t12-,17-,18+/m1/ s1; GOYCBKVVHGALFQ-PJSAGSTRSA-N |
O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N= C(\C(=C)CO2)C(=O)O; CO[C@@](C=O)([C@@H]1 N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(c c2)O)C(=O)O; CO[C@@](NC(=O)[C@H](C(O)=O) c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O) =O; CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1) (C=O)[CH]2OCC(=C)C(=N2)C(O)=O; COC(C=O)( C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2) O)C(=O)O |
(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid; MOXALACTAM DERIVATIVE (open form) |
| 4492 | 3P8 | 4 | C H6 N | InChI=1S/CH5N/c1-2/h2H2,1 H3/p+1; BAVYZALUXZFZLV-UHFFFAOYSA-O |
[NH3+]C; C[NH3+] | methylammonium ion; methanaminium |
| 4493 | 3P9 ZINC000002014438 |
0 | C9 H20 O4 | InChI=1S/C9H20O4/c1-7(11) 5-12-9(3)6-13-8(2)4-10/h7 -11H,4-6H2,1-3H3/t7-,8+,9 +/m1/s1; LCZVSXRMYJUNFX-VGMNWLOBSA-N |
C[C@@H](CO)OC[C@H](C)OC[C@@H](C)O; C[CH] (O)CO[CH](C)CO[CH](C)CO; CC(CO)OCC(C)OCC (C)O; O(C(CO)C)CC(OCC(O)C)C; C[C@@H](O)C O[C@@H](C)CO[C@@H](C)CO |
(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol; Polypropyleneglycol |
| 4494 | 3PA CHEMBL1230184 ZINC000000404344 |
0 | C8 H14 O2 | InChI=1S/C8H14O2/c9-8(10) 6-5-7-3-1-2-4-7/h7H,1-6H2 ,(H,9,10); ZRPLANDPDWYOMZ-UHFFFAOYSA-N |
O=C(O)CCC1CCCC1; OC(=O)CCC1CCCC1; C1CCC( C1)CCC(=O)O |
3-CYCLOPENTYL-PROPIONIC ACID |
| 4495 | 3PB ZINC000058638456 |
6 | C4 H9 O6 P | InChI=1S/C4H9O6P/c1-3(2-4 (5)6)10-11(7,8)9/h3H,2H2, 1H3,(H,5,6)(H2,7,8,9)/t3- /m1/s1; CEWUUYVGYVJSGW-GSVOUGTGSA-N |
CC(CC(=O)O)OP(=O)(O)O; C[C@H](CC(O)=O)O[ P](O)(O)=O; O=P(O)(O)OC(CC(=O)O)C; C[CH] (CC(O)=O)O[P](O)(O)=O; C[C@H](CC(=O)O)OP (=O)(O)O |
(3R)-3-(phosphonooxy)butanoic acid |
| 4496 | 3PC DB03827 |
1 | C21 H42 N O7 P | InChI=1S/C21H42NO7P/c1-6- 8-10-12-20(23)27-18-19(29 -21(24)13-11-9-7-2)14-17- 30(25,26)28-16-15-22(3,4) 5/h19H,6-18H2,1-5H3/t19-/ m0/s1; BRTDPJPTKQNAET-IBGZPJMESA-N |
CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+] (C)(C)C)OC(=O)CCCCC; O=P([O-])(OCC[N+](C )(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC; CCCC CC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC (=O)CCCCC; CCCCCC(=O)OC[C@H](CCP(=O)([O- ])OCC[N+](C)(C)C)OC(=O)CCCCC; CCCCCC(=O) OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC( =O)CCCCC |
(3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE |
| 4497 | 3PD ZINC000014963248 |
2 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 10-13-8-7(9(17)14-10)12-3 -15(8)6-1-4(5(2-16)21-6)2 2-23(18,19)20/h3-6,16H,1- 2H2,(H2,18,19,20)(H3,11,1 3,14,17)/t4-,5+,6+/m0/s1; QQMSZHORHNORLP-KVQBGUIXSA-N |
c1nc2c(n1C3CC(C(O3)CO)OP(=O)(O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H]( O[P](O)(O)=O)[C@@H](CO)O3; c1nc2c(n1[C@H ]3C[C@@H]([C@H](O3)CO)OP(=O)(O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O[ P](O)(O)=O)[CH](CO)O3; O=C1c2ncn(c2N=C(N )N1)C3OC(C(OP(=O)(O)O)C3)CO |
2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE; 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE |
| 4498 | 3PE ZINC000032837870 |
0 | C41 H82 N O8 P | InChI=1S/C41H82NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-33-40(43)47 -37-39(38-49-51(45,46)48- 36-35-42)50-41(44)34-32-3 0-28-26-24-22-20-18-16-14 -12-10-8-6-4-2/h39H,3-38, 42H2,1-2H3,(H,45,46)/t39- /m1/s1; LVNGJLRDBYCPGB-LDLOPFEMSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(= O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC; NCCOP(O) (=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O) OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCC CCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C OP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC; C CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN) OC(=O)CCCCCCCCCCCCCCCCC |
1,2-Distearoyl-sn-glycerophosphoethanolamine; 3-SN-PHOSPHATIDYLETHANOLAMINE; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE |
| 4499 | 3PF CHEMBL1230189 ZINC000004975882 |
8 | C9 H10 N2 O | InChI=1S/C9H10N2O/c1-11-6 -7-4-2-3-5-8(7)10-9(11)12 /h2-5H,6H2,1H3,(H,10,12); GINUUQLRYXHAPB-UHFFFAOYSA-N |
CN1Cc2ccccc2NC1=O; O=C2Nc1c(cccc1)CN2C | 3-methyl-3,4-dihydroquinazolin-2(1H)-one |
| 4500 | 3PG CHEMBL1160563 DB04510 ZINC000003869934 |
9 | C3 H7 O7 P | InChI=1S/C3H7O7P/c4-2(3(5 )6)1-10-11(7,8)9/h2,4H,1H 2,(H,5,6)(H2,7,8,9)/t2-/m 1/s1; OSJPPGNTCRNQQC-UWTATZPHSA-N |
C(C(C(=O)O)O)OP(=O)(O)O; O[C@H](CO[P](O) (O)=O)C(O)=O; C([C@H](C(=O)O)O)OP(=O)(O) O; O[CH](CO[P](O)(O)=O)C(O)=O; O=P(O)(O) OCC(O)C(=O)O |
3-PHOSPHOGLYCERIC ACID |
| 4501 | 3PH ZINC000058632461 |
4 | C39 H77 O8 P | InChI=1S/C39H77O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-31-33-38(40)45- 35-37(36-46-48(42,43)44)4 7-39(41)34-32-30-28-26-24 -22-20-18-16-14-12-10-8-6 -4-2/h37H,3-36H2,1-2H3,(H 2,42,43,44)/t37-/m1/s1; YFWHNAWEOZTIPI-DIPNUNPCSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O) O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC CCCCCCCC; O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC CCCC)COC(=O)CCCCCCCCCCCCCCCCC)O; CCCCCCC CCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(= O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC( =O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCC CCCCCCCC |
1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE; PHOSPHATIDIC ACID |
| 4502 | 3PI ZINC000263621027 |
1 | C17 H35 O19 P3 | InChI=1S/C17H35O19P3/c1-3 -5-10(18)31-7-9(33-11(19) 6-4-2)8-32-39(29,30)36-17 -13(21)15(34-37(23,24)25) 12(20)16(14(17)22)35-38(2 6,27)28/h9-10,12-18,20-22 H,3-8H2,1-2H3,(H,29,30)(H 2,23,24,25)(H2,26,27,28)/ t9-,10-,12-,13-,14-,15-,1 6+,17-/m1/s1; SEWBGVDZVBOXHU-DSHZNZJQSA-N |
CCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(= O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC; CCC[C@H ](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; O=P(OC1C(O)C (OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC )COC(O)CCC)C1O)(O)O; CCC[C@H](O)OC[C@H]( CO[P@](=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)C CC; CCC[CH](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)CCC |
(1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE |
| 4503 | 3PJ CHEMBL1642593 |
2 | C28 H33 F3 N2 O3 | InChI=1S/C28H33F3N2O3/c1- 26(36,28(29,30)31)20-9-7- 19(8-10-20)25(35)33(22-11 -12-22)23-13-16-27(17-14- 23,18-15-24(32)34)21-5-3- 2-4-6-21/h2-10,22-23,36H, 11-18H2,1H3,(H2,32,34)/t2 3-,26-,27-/m0/s1; GGXWRFSOCBTDDI-YGPDHOBYSA-N |
CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC (=O)N)c4ccccc4)(C(F)(F)F)O; C[C@](c1ccc( cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4c cccc4)(C(F)(F)F)O; C[C](O)(c1ccc(cc1)C(= O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccc cc4)C(F)(F)F; C[C@](O)(c1ccc(cc1)C(=O)N( C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc 4)C(F)(F)F; FC(F)(F)C(O)(c1ccc(cc1)C(=O) N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C |
N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide; N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide |
| 4504 | 3PK ZINC000095921215 |
4 | C14 H26 O4 | InChI=1S/C14H26O4/c1-4-6- 8-10-14(16)18-12(3)11-17- 13(15)9-7-5-2/h12H,4-11H2 ,1-3H3/t12-/m0/s1; XIGVTLHUQMMWJT-LBPRGKRZSA-N |
CCCCCC(=O)O[CH](C)COC(=O)CCCC; CCCCCC(=O )O[C@@H](C)COC(=O)CCCC; O=C(OC(C)COC(=O) CCCC)CCCCC; CCCCCC(=O)OC(C)COC(=O)CCCC |
(2S)-1-(pentanoyloxy)propan-2-yl hexanoate |
| 4505 | 3PL CHEMBL440161 ZINC000001699889 |
8 | C9 H10 O | InChI=1S/C9H10O/c10-8-4-7 -9-5-2-1-3-6-9/h1-3,5-6,8 H,4,7H2; YGCZTXZTJXYWCO-UHFFFAOYSA-N |
O=CCCc1ccccc1; c1ccc(cc1)CCC=O | 3-PHENYLPROPANAL |
| 4506 | 3PM ZINC000002168273 |
0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-7(2, 3)11-4-5(8)6(9)10/h5H,4,8 H2,1-3H3,(H,9,10)/t5-/m1/ s1; DDCPKNYKNWXULB-RXMQYKEDSA-N |
O=C(O)C(N)COC(C)(C)C; CC(C)(C)OC[C@H](C( =O)O)N; CC(C)(C)OC[CH](N)C(O)=O; CC(C)(C )OC[C@@H](N)C(O)=O; CC(C)(C)OCC(C(=O)O)N |
O-tert-butyl-D-serine |
| 4507 | 3PO CHEMBL1230191 DB03896 ZINC000006827739 |
90 | H5 O10 P3 | InChI=1S/H5O10P3/c1-11(2, 3)9-13(7,8)10-12(4,5)6/h( H,7,8)(H2,1,2,3)(H2,4,5,6 ); UNXRWKVEANCORM-UHFFFAOYSA-N |
O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O; OP(= O)(O)OP(=O)(O)OP(=O)(O)O; O=P(OP(=O)(O)O P(=O)(O)O)(O)O |
TRIPHOSPHATE |
| 4508 | 3PP CHEMBL1088324 DB03379 ZINC000002008858 |
10 | C3 H7 O5 P | InChI=1S/C3H7O5P/c4-3(5)1 -2-9(6,7)8/h1-2H2,(H,4,5) (H2,6,7,8); NLBSQHGCGGFVJW-UHFFFAOYSA-N |
OC(=O)CC[P](O)(O)=O; O=C(O)CCP(=O)(O)O; C(CP(=O)(O)O)C(=O)O |
3-PHOSPHONOPROPANOIC ACID; 2-CARBOXYETHYLPHOSPHONIC ACID |
| 4509 | 3PQ CHEMBL3358151 ZINC000219659463 |
1 | C13 H14 Cl N3 O4 | InChI=1S/C13H14ClN3O4/c1- 13(11(19)16-12(20)17-13)7 -15-10(18)6-21-9-4-2-8(14 )3-5-9/h2-5H,6-7H2,1H3,(H ,15,18)(H2,16,17,19,20)/t 13-/m1/s1; LNIRXDCIYOBRPL-CYBMUJFWSA-N |
C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O; O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2 ; C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1 =O; CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2 )Cl; C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc (cc2)Cl |
2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide |
| 4510 | 3PS ZINC000064447633 |
1 | C16 H15 N5 O2 | InChI=1S/C16H15N5O2/c1-9- 19-14-11(15(17)20-9)4-3-5 -12(14)16(22)21-10-6-7-13 (23-2)18-8-10/h3-8H,1-2H3 ,(H,21,22)(H2,17,19,20); IBOOEVQOPIWXHO-UHFFFAOYSA-N |
Cc1nc2c(cccc2C(=O)Nc3ccc(nc3)OC)c(n1)N; COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1; O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C |
4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide |
| 4511 | 3PT ZINC000098208463 |
5 | C17 H33 O19 P3 | InChI=1S/C17H33O19P3/c1-3 -5-10(18)31-7-9(33-11(19) 6-4-2)8-32-39(29,30)36-15 -12(20)13(21)16(34-37(23, 24)25)17(14(15)22)35-38(2 6,27)28/h9,12-17,20-22H,3 -8H2,1-2H3,(H,29,30)(H2,2 3,24,25)(H2,26,27,28)/t9- ,12-,13-,14+,15+,16+,17+/ m1/s1; DHAFWWKSHUBGAH-DXOPXGNRSA-N |
CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]( [C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP (=O)(O)O)O)O)OC(=O)CCC; CCCC(=O)OC[C@H]( CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H] 1O)OC(=O)CCC; CCCC(=O)OC[CH](CO[P](O)(=O )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[ CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC; CCCC( =O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O )O)OP(=O)(O)O)O)O)OC(=O)CCC; O=C(OCC(OC( =O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O )C(OP(=O)(O)O)C1O)CCC |
(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
| 4512 | 3PU CHEMBL3358155 ZINC000219659568 |
1 | C16 H11 Cl N4 O4 S | InChI=1S/C16H11ClN4O4S/c1 7-9-1-2-10-8(5-9)6-11(25- 10)12(22)19-7-16(14-18-3- 4-26-14)13(23)20-15(24)21 -16/h1-6H,7H2,(H,19,22)(H 2,20,21,23,24)/t16-/m1/s1; LBVBVIKJOWWVJX-MRXNPFEDSA-N |
c1cc2c(cc1Cl)cc(o2)C(=O)NC[C@@]3(C(=O)NC (=O)N3)c4nccs4; Clc1ccc2oc(cc2c1)C(=O)NC [C]3(NC(=O)NC3=O)c4sccn4; Clc1cc2cc(oc2c c1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4; c1cc2c (cc1Cl)cc(o2)C(=O)NCC3(C(=O)NC(=O)N3)c4n ccs4; Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(= O)NC3=O)c4sccn4 |
5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide |
| 4513 | 3PW CHEMBL3358156 ZINC000219659660 |
1 | C17 H14 Cl N5 O4 | InChI=1S/C17H14ClN5O4/c1- 23-5-4-19-14(23)17(15(25) 21-16(26)22-17)8-20-13(24 )12-7-9-6-10(18)2-3-11(9) 27-12/h2-7H,8H2,1H3,(H,20 ,24)(H2,21,22,25,26)/t17- /m0/s1; NPWGFJCNOCYDSO-KRWDZBQOSA-N |
Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4 cc(ccc4o3)Cl; Cn1ccnc1[C@]2(CNC(=O)c3oc4 ccc(Cl)cc4c3)NC(=O)NC2=O; O=C2NC(=O)NC2( c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4; Cn1cc nc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o 3)Cl; Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc 4c3)NC(=O)NC2=O |
5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide |
| 4514 | 3PX ZINC000098208464 |
0 | C8 H15 N O3 | InChI=1S/C8H15NO3/c1-5(2) 12-6-3-4-9-7(6)8(10)11/h5 -7,9H,3-4H2,1-2H3,(H,10,1 1)/t6-,7-/m0/s1; KODCZDDLAIOJLZ-BQBZGAKWSA-N |
CC(C)O[CH]1CCN[CH]1C(O)=O; O=C(O)C1NCCC1 OC(C)C; CC(C)OC1CCNC1C(=O)O; CC(C)O[C@H] 1CCN[C@@H]1C(O)=O; CC(C)O[C@H]1CCN[C@@H] 1C(=O)O |
(3S)-3-(propan-2-yloxy)-L-proline |
| 4515 | 3PY CHEMBL1230192 DB02951 ZINC000001532558 |
30 | C3 H4 O4 | InChI=1S/C3H4O4/c4-1-2(5) 3(6)7/h4H,1H2,(H,6,7); HHDDCCUIIUWNGJ-UHFFFAOYSA-N |
O=C(O)C(=O)CO; OCC(=O)C(O)=O; C(C(=O)C(= O)O)O |
3-HYDROXYPYRUVIC ACID |
| 4516 | 3PZ CHEMBL1738728 ZINC000032303467 |
3 | C29 H29 N5 O3 S | InChI=1S/C29H29N5O3S/c1-3 2-21-31-17-26(32)20-33-19 -25(15-22-6-4-3-5-7-22)34 (18-24-14-23(16-30)8-13-2 9(24)33)38(35,36)28-11-9- 27(37-2)10-12-28/h3-14,17 ,21,25H,15,18-20H2,1-2H3/ t25-/m1/s1; BJWZXDNEKWSGQH-RUZDIDTESA-N |
O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)c c2)C3)Cc4cncn4C)Cc5ccccc5; COc1ccc(cc1)[ S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4) Cc5cncn5C)C#N; COc1ccc(cc1)[S](=O)(=O)N2 Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C #N; Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3) C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5; Cn1 cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4 ccc(cc4)OC)Cc5ccccc5 |
(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile |
| 4517 | 3Q0 CHEMBL1614771 ZINC000064502323 |
1 | C13 H15 N7 | InChI=1S/C13H15N7/c1-2-16 -11-6-9(17-13(15)18-11)7- 3-4-8-10(5-7)19-20-12(8)1 4/h3-6H,2H2,1H3,(H3,14,19 ,20)(H3,15,16,17,18); RIXHCYHQTKRWDU-UHFFFAOYSA-N |
CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N; CCN c1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2; n1c2cc (ccc2c(N)n1)c3nc(nc(NCC)c3)N |
6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine |
| 4518 | 3Q1 CHEMBL1614772 ZINC000064502327 |
1 | C15 H17 N7 O | InChI=1S/C15H17N7O/c16-14 -10-2-1-9(7-12(10)20-21-1 4)11-8-13(19-15(17)18-11) 22-3-5-23-6-4-22/h1-2,7-8 H,3-6H2,(H3,16,20,21)(H2, 17,18,19); IBSXLFOFZRSWEZ-UHFFFAOYSA-N |
n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N; c 1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N; Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC 4 |
6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine |
| 4519 | 3Q2 CHEMBL1614773 ZINC000064502328 |
1 | C16 H19 N7 O | InChI=1S/C16H19N7O/c1-9-8 -24-5-4-23(9)14-7-12(19-1 6(18)20-14)10-2-3-11-13(6 -10)21-22-15(11)17/h2-3,6 -7,9H,4-5,8H2,1H3,(H3,17, 21,22)(H2,18,19,20)/t9-/m 1/s1; WNVXQKKSIHKYCX-SECBINFHSA-N |
CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4 N; C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4 c(c3)n[nH]c4N; n3c(nc(c2ccc1c(N)nnc1c2)c c3N4C(COCC4)C)N; C[C@@H]1COCCN1c2cc(nc(N )n2)c3ccc4c(N)[nH]nc4c3; C[CH]1COCCN1c2c c(nc(N)n2)c3ccc4c(N)[nH]nc4c3 |
6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine |
| 4520 | 3Q3 CHEMBL1614774 ZINC000064502324 |
1 | C22 H22 N8 O2 | InChI=1S/C22H22N8O2/c23-2 0-15-7-6-13(10-17(15)28-2 9-20)16-11-19(27-22(24)26 -16)30-8-9-32-18(12-30)21 (31)25-14-4-2-1-3-5-14/h1 -7,10-11,18H,8-9,12H2,(H, 25,31)(H3,23,28,29)(H2,24 ,26,27)/t18-/m0/s1; NCSQDKMOKNQGSG-SFHVURJKSA-N |
c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c 4ccc5c(c4)n[nH]c5N; c1ccc(cc1)NC(=O)[C@@ H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n [nH]c5N; Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3 )N4CCO[C@@H](C4)C(=O)Nc5ccccc5; Nc1[nH]n c2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(= O)Nc5ccccc5; O=C(Nc1ccccc1)C5OCCN(c4nc(n c(c3ccc2c(N)nnc2c3)c4)N)C5 |
(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide |
| 4521 | 3Q4 CHEMBL1614775 ZINC000064502325 |
1 | C24 H26 N8 O | InChI=1S/C24H26N8O/c1-14- 7-8-16(23(33)27-17-5-3-2- 4-6-17)13-32(14)21-12-19( 28-24(26)29-21)15-9-10-18 -20(11-15)30-31-22(18)25/ h2-6,9-12,14,16H,7-8,13H2 ,1H3,(H,27,33)(H3,25,30,3 1)(H2,26,28,29)/t14-,16+/ m1/s1; TXXYVBLFLGPQOR-ZBFHGGJFSA-N |
C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c (N)[nH]nc4c3)C(=O)Nc5ccccc5; CC1CCC(CN1c 2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5 ccccc5; C[C@@H]1CC[C@@H](C[N@@]1c2cc(nc( n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5; C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N) [nH]nc4c3)C(=O)Nc5ccccc5; O=C(Nc1ccccc1) C5CCC(N(c4nc(nc(c2ccc3c(N)nnc3c2)c4)N)C5 )C |
(3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide |
| 4522 | 3Q5 CHEMBL1614776 ZINC000064502326 |
1 | C22 H30 N8 O2 | InChI=1S/C22H30N8O2/c1-12 -5-7-14(25-21(31)32-22(2, 3)4)11-30(12)18-10-16(26- 20(24)27-18)13-6-8-15-17( 9-13)28-29-19(15)23/h6,8- 10,12,14H,5,7,11H2,1-4H3, (H,25,31)(H3,23,28,29)(H2 ,24,26,27)/t12-,14+/m0/s1; GAMJJHMLLXIWRZ-GXTWGEPZSA-N |
C[C@H]1CC[C@H](C[N@]1c2cc(nc(n2)N)c3ccc4 c(c3)n[nH]c4N)NC(=O)OC(C)(C)C; CC1CCC(CN 1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O) OC(C)(C)C; C[CH]1CC[CH](CN1c2cc(nc(N)n2) c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C; C[C @H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[n H]nc4c3)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C)N C4CCC(N(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4 )C |
tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate |
| 4523 | 3Q6 CHEMBL1614777 ZINC000064746497 |
1 | C22 H30 N8 O2 | InChI=1S/C22H30N8O2/c1-12 -7-14(25-21(31)32-22(2,3) 4)11-30(10-12)18-9-16(26- 20(24)27-18)13-5-6-15-17( 8-13)28-29-19(15)23/h5-6, 8-9,12,14H,7,10-11H2,1-4H 3,(H,25,31)(H3,23,28,29)( H2,24,26,27)/t12-,14-/m1/ s1; YEIVLMDWYXFKHN-TZMCWYRMSA-N |
CC1CC(CN(C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH ]c4N)NC(=O)OC(C)(C)C; C[C@@H]1C[C@H](C[N @](C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)N C(=O)OC(C)(C)C; C[C@@H]1C[C@H](CN(C1)c2c c(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C )(C)C; C[CH]1C[CH](CN(C1)c2cc(nc(N)n2)c3 ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C; O=C(O C(C)(C)C)NC4CC(C)CN(c3nc(nc(c1ccc2c(N)nn c2c1)c3)N)C4 |
tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate |
| 4524 | 3Q7 CHEMBL2448348 |
2 | C5 H11 As O2 | InChI=1S/C5H11AsO2/c1-6(2 ,3)4-5(7)8/h4H2,1-3H3; SPTHHTGLGVZZRH-UHFFFAOYSA-N |
[O-]C(=O)C[As+](C)(C)C; C[As+](C)(C)CC(= O)[O-]; C[As+](C)(C)CC([O-])=O |
(trimethylarsonio)acetate |
| 4525 | 3Q8 ZINC000263621268 |
2 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h7,19,34-35H,8-15H2,1- 6H3,(H,38,39)(H,40,41)/b2 0-7+/t19-/m0/s1; YHFJLIYOVARRSS-AYZAYIPBSA-N |
CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4= NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC( O)=O)c2C; CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2 )Cc3c(c(c([nH]3)CC4=NC(=O)C(C4=CC)C)C)CC C(=O)O)CCC(=O)O)C)C; CCC1=C(C(=NC1=O)Cc2 c(c(c([nH]2)Cc3c(c(c([nH]3)CC\4=NC(=O)[C @H](/C4=C\C)C)C)CCC(=O)O)CCC(=O)O)C)C; C CC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4= NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c( CCC(O)=O)c2C |
3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
| 4526 | 3Q9 | 1 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h34-35H,7-15H2,1-6H3,( H,38,39)(H,40,41); SMLDYXOZVOUSFE-UHFFFAOYSA-N |
CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c( [nH]3)CC4=NC(=O)C(=C4CC)C)C)CCC(=O)O)CCC (=O)O)C)C; CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc 3[nH]c(CC4=NC(=O)C(=C4CC)C)c(C)c3CCC(O)= O)c(CCC(O)=O)c2C |
3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
| 4527 | 3QA ZINC000150297495 |
6 | C17 H27 N5 O3 S | InChI=1S/C17H27N5O3S/c18- 17-16-15(20-11-21-17)13(7 -19-16)9-22-8-12(14(24)10 -22)1-5-26-6-4-25-3-2-23/ h7,11-12,14,19,23-24H,1-6 ,8-10H2,(H2,18,20,21)/t12 -,14-/m0/s1; NLPFBCRTOQVKFZ-JSGCOSHPSA-N |
c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CCSC COCCO; Nc1ncnc2c(CN3C[CH](O)[CH](CCSCCOC CO)C3)c[nH]c12; Nc1ncnc2c(CN3C[C@H](O)[C @@H](CCSCCOCCO)C3)c[nH]c12; OCCOCCSCCC3C N(Cc2cnc1c2ncnc1N)CC3O; c1c(c2c([nH]1)c( ncn2)N)CN3C[C@@H]([C@H](C3)O)CCSCCOCCO |
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol; 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A |
| 4528 | 3QB CHEMBL1447 DB01627 ZINC000003982483 |
2 | C18 H34 N2 O6 S | InChI=1S/C18H34N2O6S/c1-5 -6-10-7-11(20(3)8-10)17(2 5)19-12(9(2)21)16-14(23)1 3(22)15(24)18(26-16)27-4/ h9-16,18,21-24H,5-8H2,1-4 H3,(H,19,25)/t9-,10-,11+, 12-,13+,14-,15-,16-,18-/m 1/s1; OJMMVQQUTAEWLP-KIDUDLJLSA-N |
CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O )[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CCC [C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H] 2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[ C@@H](C)O; O=C(NC(C1OC(SC)C(O)C(O)C1O)C( O)C)C2N(C)CC(CCC)C2; CCCC1CC(N(C1)C)C(=O )NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O; CCC[C@@ H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O) [C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O |
LINCOMYCIN; methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside |
| 4529 | 3QC CHEMBL205786 DB07064 ZINC000013986710 |
2 | C20 H24 N2 O2 | InChI=1S/C20H24N2O2/c1-13 -8-9-17-18(14(13)2)11-22( 20(24)21(3)4)12-19(17)15- 6-5-7-16(23)10-15/h5-10,1 9,23H,11-12H2,1-4H3/t19-/ m1/s1; HPVCRUIDFODATB-LJQANCHMSA-N |
O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2 )C3; Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O )N(C)C; Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c 3)O)C(=O)N(C)C; CN(C)C(=O)N1C[CH](c2cccc (O)c2)c3ccc(C)c(C)c3C1; CN(C)C(=O)N1C[C@ H](c2cccc(O)c2)c3ccc(C)c(C)c3C1 |
(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE |
| 4530 | 3QD CHEMBL3218995 ZINC000169743324 |
1 | C2 H7 B O2 | InChI=1S/C2H7BO2/c1-2-3(4 )5/h4-5H,2H2,1H3; PAVZHTXVORCEHP-UHFFFAOYSA-N |
B(CC)(O)O; CCB(O)O; OB(O)CC | ethylboronic acid |
| 4531 | 3QE ZINC000095582836 |
2 | C12 H21 N5 O9 P2 | InChI=1S/C12H21N5O9P2/c13 -12-15-10-9(11(18)16-12)1 4-7-17(10)5-8(26-2-4-28(2 2,23)24)6-25-1-3-27(19,20 )21/h7-8H,1-6H2,(H2,19,20 ,21)(H2,22,23,24)(H3,13,1 5,16,18)/t8-/m1/s1; KFMQQVHVLQIQPE-MRVPVSSYSA-N |
c1nc2c(n1C[C@H](COCCP(=O)(O)O)OCCP(=O)(O )O)N=C(NC2=O)N; c1nc2c(n1CC(COCCP(=O)(O) O)OCCP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(C[C H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C( =O)N1; NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)O CC[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)CCOC C(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N |
{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) |
| 4532 | 3QF ZINC000230498425 |
4 | C15 H27 N7 O8 P2 | InChI=1S/C15H27N7O8P2/c16 -15-18-13-12(14(24)19-15) 17-11-22(13)4-3-20(6-9-31 (25,26)27)1-2-21(5-8-23)7 -10-32(28,29)30/h8,11H,1- 7,9-10H2,(H2,25,26,27)(H2 ,28,29,30)(H3,16,18,19,24 ); UVQNMNMHDDJCKT-UHFFFAOYSA-N |
c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O )(O)O)N=C(NC2=O)N; NC1=Nc2n(CCN(CCN(CC[P ](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1 ; O=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1 c2N=C(NC(=O)c2nc1)N |
[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid |
| 4533 | 3QG CHEMBL3578115 ZINC000230498491 |
4 | C15 H29 N6 O10 P3 | InChI=1S/C15H29N6O10P3/c2 2-15-13-14(16-11-17-15)21 (12-18-13)4-3-19(5-8-32(2 3,24)25)1-2-20(6-9-33(26, 27)28)7-10-34(29,30)31/h1 1-12H,1-10H2,(H,16,17,22) (H2,23,24,25)(H2,26,27,28 )(H2,29,30,31); JHLUHXHQASLZGD-UHFFFAOYSA-N |
c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O )CCP(=O)(O)O)NC=NC2=O; O=P(O)(O)CCN(CCP( =O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c 2nc1; O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)C C[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12 |
[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid |
| 4534 | 3QH CHEMBL4561314 ZINC000584904638 |
1 | C20 H18 N4 O | InChI=1S/C20H18N4O/c1-12- 3-6-15(7-4-12)13(2)24-19- 16-9-14(10-21)5-8-18(16)2 3-11-17(19)20(22)25/h3-9, 11,13H,1-2H3,(H2,22,25)(H ,23,24)/t13-/m1/s1; STFKVULAQFVZBR-CYBMUJFWSA-N |
C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3c cc(C)cc3; Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc 2C(=O)N)C#N; Cc1ccc(cc1)[C@@H](C)Nc2c3cc (ccc3ncc2C(=O)N)C#N; C[CH](Nc1c(cnc2ccc( cc12)C#N)C(N)=O)c3ccc(C)cc3 |
6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide |
| 4535 | 3QI ZINC000000160148 |
1 | C14 H13 N3 O S2 | InChI=1S/C14H13N3OS2/c1-7 -4-5-15-10(6-7)17-13(18)1 1-8(2)9(3)20-12(11)16-14( 17)19/h4-6H,1-3H3,(H,16,1 9); NYDQMBWQPMNQIZ-UHFFFAOYSA-N |
Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S; Cc 1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C; O=C1 c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C |
5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE |
| 4536 | 3QJ | 1 | C6 H16 B O3 | InChI=1S/C6H16BO3/c1-2-3- 4-5-6-7(8,9)10/h8-10H,2-6 H2,1H3/q-1; ZVNFLSCBVLLZCO-UHFFFAOYSA-N |
[B-](CCCCCC)(O)(O)O; CCCCCC[B-](O)(O)O; O[B-](O)(O)CCCCCC |
hexyl(trihydroxy)borate(1-) |
| 4537 | 3QK ZINC000219048866 |
1 | C8 H20 B O3 | InChI=1S/C8H20BO3/c1-2-3- 4-5-6-7-8-9(10,11)12/h10- 12H,2-8H2,1H3/q-1; UFILDBLRNSLDDP-UHFFFAOYSA-N |
CCCCCCCC[B-](O)(O)O; [B-](CCCCCCCC)(O)(O )O; O[B-](O)(O)CCCCCCCC |
trihydroxy(octyl)borate(1-) |
| 4538 | 3QL ZINC000263621106 |
2 | C16 H26 N2 O10 | InChI=1S/C16H26N2O10/c1-5 (20)17-9-12(23)11(22)7(3- 19)26-16(9)28-14-8-4-25-1 5(27-8)10(13(14)24)18-6(2 )21/h7-16,19,22-24H,3-4H2 ,1-2H3,(H,17,20)(H,18,21) /t7-,8-,9-,10-,11-,12-,13 -,14-,15-,16+/m1/s1; UVQRTGABPMLDOA-KSKNGZLJSA-N |
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C @H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C @H]3CO[C@@H]1O3; CC(=O)N[CH]1[CH](O)[CH] (O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C) =O)[CH]3CO[CH]1O3; CC(=O)NC1C(C(C2COC1O2 )OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O; O=C(NC3 C(O)C(O)C(OC3OC1C(O)C(NC(=O)C)C2OC1CO2)C O)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO [C@@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@ H](O3)CO)O)O)NC(=O)C)O |
N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide |
| 4539 | 3QM | 1 | C9 H11 N O | InChI=1S/C9H11NO/c1-8(10- 11)7-9-5-3-2-4-6-9/h2-6,8 H,7H2,1H3/t8-/m1/s1; JNWJQOCPCZKSQI-MRVPVSSYSA-N |
C[CH](Cc1ccccc1)N=O; O=NC(Cc1ccccc1)C; C [C@H](Cc1ccccc1)N=O; CC(Cc1ccccc1)N=O |
[(2R)-2-nitrosopropyl]benzene; 2-nitroso-1-phenylpropane |
| 4540 | 3QN ZINC000066166247 |
0 | C15 H23 N2 O7 P | InChI=1S/C15H23N2O7P/c1-1 0-5-6-11(9-24-25(21,22)23 )12(14(10)18)8-17-7-3-2-4 -13(16)15(19)20/h5-6,8,13 ,18H,2-4,7,9,16H2,1H3,(H, 19,20)(H2,21,22,23)/b17-8 +/t13-/m0/s1; PWEHKEQDPFXDSM-TVYFDWKESA-N |
Cc1ccc(c(c1O)C=NCCCCC(C(=O)O)N)COP(=O)(O )O; Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[CH](N )C(O)=O)c1O; Cc1ccc(CO[P](O)(O)=O)c(C=NC CCC[C@H](N)C(O)=O)c1O; O=C(O)C(N)CCCC/N= C/c1c(ccc(c1O)C)COP(=O)(O)O; Cc1ccc(c(c1 O)/C=N/CCCC[C@@H](C(=O)O)N)COP(=O)(O)O |
(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine |
| 4541 | 3QO CHEMBL357322 ZINC000000967336 |
3 | C12 H11 N | InChI=1S/C12H11N/c1-2-4-1 1(5-3-1)10-12-6-8-13-9-7- 12/h1-9H,10H2; DBOLXXRVIFGDTI-UHFFFAOYSA-N |
n1ccc(cc1)Cc2ccccc2; c1ccc(cc1)Cc2ccncc2 ; C(c1ccccc1)c2ccncc2 |
4-benzylpyridine |
| 4542 | 3QP ZINC000066166906 |
2 | C13 H16 N O9 P | InChI=1S/C13H16NO9P/c1-7- 2-3-8(6-23-24(20,21)22)9( 12(7)17)5-14-10(13(18)19) 4-11(15)16/h2-3,5,10,17H, 4,6H2,1H3,(H,15,16)(H,18, 19)(H2,20,21,22)/b14-5+/t 10-/m0/s1; CMDDKMGWJXISQE-ZFGNZVLRSA-N |
O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)C C(=O)O; Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O )C(=O)O)COP(=O)(O)O; Cc1ccc(CO[P](O)(O)= O)c(C=N[CH](CC(O)=O)C(O)=O)c1O; Cc1ccc(c (c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O; Cc 1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C (O)=O)c1O |
(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid |
| 4543 | 3QQ CHEMBL3361065 ZINC000219049081 |
2 | C22 H31 F N4 O4 S2 | InChI=1S/C22H31FN4O4S2/c1 -17(2)15-27(16-18-4-6-19( 23)7-5-18)33(30,31)21-8-9 -22(24-14-21)25-20-10-12- 26(13-11-20)32(3,28)29/h4 -9,14,17,20H,10-13,15-16H 2,1-3H3,(H,24,25); AUXZRHVPMQIECB-UHFFFAOYSA-N |
O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2c cc(F)cc2)CC(C)C)CC3)C; CC(C)CN(Cc1ccc(F) cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(= O)=O)nc2; CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O) c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C |
N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide |
| 4544 | 3QR ZINC000263620328 |
2 | C16 H18 N4 O9 S | InChI=1S/C16H18N4O9S/c21- 5-10-12(22)13(23)14(24)16 (29-10)28-6-7-4-20(19-17- 7)8-1-2-9-11(3-8)30(26,27 )18-15(9)25/h1-4,10,12-14 ,16,21-24H,5-6H2,(H,18,25 )/t10-,12+,13-,14+,16+/m0 /s1; CUFOYUJLNJPOJR-HSMHQDCBSA-N |
OC[CH]1O[CH](OCc2cn(nn2)c3ccc4C(=O)N[S]( =O)(=O)c4c3)[CH](O)[CH](O)[CH]1O; c1cc2c (cc1n3cc(nn3)CO[C@H]4[C@@H]([C@H]([C@@H] ([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O; OC[C @@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S]( =O)(=O)c4c3)[C@H](O)[C@@H](O)[C@@H]1O; O =C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC( CO)C(O)C(O)C4O; c1cc2c(cc1n3cc(nn3)COC4C (C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O |
[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside |
| 4545 | 3QS CHEMBL3354189 ZINC000219082815 |
2 | C22 H28 N6 O | InChI=1S/C22H28N6O/c1-29- 18-8-11-27(12-9-18)22-23- 10-6-20(26-22)25-21-14-19 -16(15-24-21)7-13-28(19)1 7-4-2-3-5-17/h6-7,10,13-1 5,17-18H,2-5,8-9,11-12H2, 1H3,(H,23,24,25,26); BYMFSZLMPVZBJV-UHFFFAOYSA-N |
COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC 5)cn3; COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn 3)C5CCCC5)n2; n1ccc(nc1N2CCC(OC)CC2)Nc3n cc4c(c3)n(cc4)C5CCCC5 |
1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine |
| 4546 | 3QT CHEMBL1738731 ZINC000066166253 |
2 | C20 H16 N6 | InChI=1S/C20H16N6/c1-25-1 3-16(11-23-25)19-6-7-20-2 2-12-17(26(20)24-19)10-14 -4-5-18-15(9-14)3-2-8-21- 18/h2-9,11-13H,10H2,1H3; RNCNPRCUHHDYPC-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc3ncc(n3n2)Cc4ccc5c(c4)ccc n5; Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4) n3n2; n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4c ccnc4cc5 |
6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline |
| 4547 | 3QU CHEMBL1606980 ZINC000002567872 |
5 | C12 H10 N2 O2 | InChI=1S/C12H10N2O2/c15-1 4(16)12-3-1-10(2-4-12)9-1 1-5-7-13-8-6-11/h1-8H,9H2; MNHKUCBXXMFQDM-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(cc1)Cc2ccncc2; [O-][N+ ](=O)c1ccc(Cc2ccncc2)cc1; c1cc(ccc1Cc2cc ncc2)[N+](=O)[O-] |
4-(4-nitrobenzyl)pyridine |
| 4548 | 3QV CHEMBL150302 ZINC000000058014 |
5 | C10 H5 N O3 | InChI=1S/C10H5NO3/c11-5-7 -3-6-1-2-8(12)4-9(6)14-10 (7)13/h1-4,12H; IJQYTHQDUDCJEQ-UHFFFAOYSA-N |
c1cc2c(cc1O)OC(=O)C(=C2)C#N; N#CC1=Cc2c( OC1=O)cc(O)cc2; Oc1ccc2C=C(C#N)C(=O)Oc2c 1 |
7-hydroxy-2-oxo-2H-chromene-3-carbonitrile |
| 4549 | 3QW CHEMBL3354187 ZINC000219082921 |
1 | C23 H28 N8 O | InChI=1S/C23H28N8O/c1-15( 2)31-19(17-13-26-27-14-17 )10-16-12-25-22(11-20(16) 31)28-21-4-7-24-23(29-21) 30-8-5-18(32-3)6-9-30/h4, 7,10-15,18H,5-6,8-9H2,1-3 H3,(H,26,27)(H,24,25,28,2 9); GZCREURYZWXRHS-UHFFFAOYSA-N |
CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4 )N5CCC(CC5)OC; COC1CCN(CC1)c2nccc(Nc3cc4 n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2; O(C)C5CC N(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C) C)c4)CC5 |
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
| 4550 | 3QX CHEMBL3359927 ZINC000203810743 |
1 | C14 H17 F N4 O | InChI=1S/C14H17FN4O/c1-14 (15)6-2-5-11(14)18-12-9(1 3(16)20)8-17-19-7-3-4-10( 12)19/h3-4,7-8,11,18H,2,5 -6H2,1H3,(H2,16,20)/t11-, 14+/m1/s1; UPBRYBJZTWHUQK-RISCZKNCSA-N |
CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F; C[C]1(F )CCC[CH]1Nc2c3cccn3ncc2C(N)=O; C[C@@]1(C CC[C@H]1Nc2c3cccn3ncc2C(=O)N)F; FC3(C)CC CC3Nc1c2cccn2ncc1C(=O)N; C[C@]1(F)CCC[C@ H]1Nc2c3cccn3ncc2C(N)=O |
4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide |
| 4551 | 3QY CHEMBL3354186 ZINC000219083018 |
1 | C20 H22 N8 O | InChI=1S/C20H22N8O/c1-29- 15-3-6-28(7-4-15)20-21-5- 2-18(27-20)26-19-9-17-13( 10-22-19)8-16(25-17)14-11 -23-24-12-14/h2,5,8-12,15 ,25H,3-4,6-7H2,1H3,(H,23, 24)(H,21,22,26,27); ZYQLGVMUVCWJRA-UHFFFAOYSA-N |
O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2) c3)c4)CC5; COC1CCN(CC1)c2nccc(n2)Nc3cc4c (cc([nH]4)c5c[nH]nc5)cn3; COC1CCN(CC1)c2 nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2 |
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
| 4552 | 3QZ CHEMBL1062 DB14570 ZINC000005434436 |
24 | C21 H30 O3 | InChI=1S/C21H30O3/c1-13(2 2)21(24)11-8-18-16-5-4-14 -12-15(23)6-9-19(14,2)17( 16)7-10-20(18,21)3/h12,16 -18,24H,4-11H2,1-3H3/t16- ,17+,18+,19+,20+,21+/m1/s 1; DBPWSSGDRRHUNT-CEGNMAFCSA-N |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O )CC[C@]4(C)[C@H]3CC[C@]12C; O=C1C=C4C(CC 1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C; CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C )C)O; CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H ]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O; CC(=O) [C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[ CH]3CC[C]12C |
(9beta)-17-hydroxypregn-4-ene-3,20-dione |
| 4553 | 3R0 CHEMBL3354185 ZINC000219083123 |
1 | C19 H21 N9 O | InChI=1S/C19H21N9O/c1-29- 13-3-6-28(7-4-13)19-20-5- 2-16(27-19)26-17-8-14-15( 11-21-17)25-18(24-14)12-9 -22-23-10-12/h2,5,8-11,13 H,3-4,6-7H2,1H3,(H,22,23) (H,24,25)(H,20,21,26,27); CBLSWPLVIPVELR-UHFFFAOYSA-N |
O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cn nc4)CC5; COC1CCN(CC1)c2nccc(n2)Nc3cc4c(c n3)[nH]c(n4)c5c[nH]nc5; COC1CCN(CC1)c2nc cc(Nc3cc4nc([nH]c4cn3)c5c[nH]nc5)n2 |
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine |
| 4554 | 3R1 CHEMBL3354183 ZINC000204796107 |
1 | C20 H20 Cl2 N6 O2 | InChI=1S/C20H20Cl2N6O2/c1 -11-8-17(28-20(24-11)25-1 2(2)10-29)27-16-9-13(6-7- 23-16)26-19(30)18-14(21)4 -3-5-15(18)22/h3-9,12,29H ,10H2,1-2H3,(H3,23,24,25, 26,27,28,30)/t12-/m0/s1; SMUCRZPXLSRBNU-LBPRGKRZSA-N |
Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c 3)C)NC(CO)C; C[CH](CO)Nc1nc(C)cc(Nc2cc(N C(=O)c3c(Cl)cccc3Cl)ccn2)n1; Cc1cc(nc(n1 )NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl ; Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC (=O)c3c(cccc3Cl)Cl; C[C@@H](CO)Nc1nc(C)c c(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 |
2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide |
| 4555 | 3R2 ZINC000223062284 |
4 | C17 H28 N2 O13 P2 | InChI=1S/C17H28N2O13P2/c1 -8-3-10(4-12(21)15(8)22)3 1-34(27,28)32-33(25,26)29 -7-13-11(20)5-14(30-13)19 -6-9(2)16(23)18-17(19)24/ h6,8,10-15,20-22H,3-5,7H2 ,1-2H3,(H,25,26)(H,27,28) (H,18,23,24)/t8-,10-,11-, 12+,13+,14+,15+/m0/s1; CWVOKCJHBPKJQP-PVMIAKCWSA-N |
C[C@H]1C[C@@H](C[C@H]([C@@H]1O)O)OP(=O)( O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C =C(C(=O)NC3=O)C)O; C[C@H]1C[C@@H](C[C@@H ](O)[C@@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@ H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O; O=P(OC1CC(C)C(O)C(O)C1)(O)OP(=O)(O)OCC3O C(N2C(=O)NC(=O)C(=C2)C)CC3O; CC1CC(CC(C1 O)O)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C( C(=O)NC3=O)C)O; C[CH]1C[CH](C[CH](O)[CH] 1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[ CH]2O)N3C=C(C)C(=O)NC3=O |
2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine |
| 4556 | 3R3 ZINC000301054532 |
1 | C5 H14 N O13 P3 | InChI=1S/C5H14NO13P3/c7-3 -2(1-17-22(14,15)16)18-5( 4(3)8)19-21(12,13)6-20(9, 10)11/h2-5,7-8H,1H2,(H2,1 4,15,16)(H4,6,9,10,11,12, 13)/t2-,3-,4-,5-/m1/s1; FCRMTSGXHCKCEX-TXICZTDVSA-N |
C(C1C(C(C(O1)OP(=O)(NP(=O)(O)O)O)O)O)OP( =O)(O)O; O[C@H]1[C@@H](O)[C@H](O[C@@H]1C O[P](O)(O)=O)O[P](O)(=O)N[P](O)(O)=O; C( [C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(NP(=O )(O)O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)N[P](O) (O)=O |
[[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid |
| 4557 | 3R4 CHEMBL5281064 ZINC000000198793 |
1 | C9 H4 Cl F O2 S | InChI=1S/C9H4ClFO2S/c10-7 -5-2-1-4(11)3-6(5)14-8(7) 9(12)13/h1-3H,(H,12,13); HSRSWUJIPYUCSE-UHFFFAOYSA-N |
O=C(O)c2sc1cc(F)ccc1c2Cl; c1cc2c(cc1F)sc (c2Cl)C(=O)O; OC(=O)c1sc2cc(F)ccc2c1Cl |
3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid |
| 4558 | 3R5 CHEMBL1738732 ZINC000020284367 |
4 | C14 H13 N O3 | InChI=1S/C14H13NO3/c1-17- 13-4-5-14(12(7-13)9-16)18 -10-11-3-2-6-15-8-11/h2-9 H,10H2,1H3; GXQNKVDAAINMNE-UHFFFAOYSA-N |
O=Cc2c(OCc1cccnc1)ccc(OC)c2; COc1ccc(c(c 1)C=O)OCc2cccnc2; COc1ccc(OCc2cccnc2)c(C =O)c1 |
5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde |
| 4559 | 3R6 CHEMBL3126334 ZINC000004787230 |
2 | C8 H8 O3 S | InChI=1S/C8H8O3S/c1-12-5- 2-3-7(9)6(4-5)8(10)11/h2- 4,9H,1H3,(H,10,11); DATDARDTUZHWMK-UHFFFAOYSA-N |
CSc1ccc(O)c(c1)C(O)=O; CSc1ccc(c(c1)C(=O )O)O; O=C(O)c1cc(SC)ccc1O |
2-hydroxy-5-(methylsulfanyl)benzoic acid |
| 4560 | 3R7 CHEMBL3126333 ZINC000103239732 |
1 | C15 H13 N O4 S | InChI=1S/C15H13NO4S/c1-2- 11-8-9-13(15(17)18)14(10- 11)16-21(19,20)12-6-4-3-5 -7-12/h2-10,16H,1H2,(H,17 ,18); SWCRJSPSKPQDKL-UHFFFAOYSA-N |
C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O; O=S(=O)(Nc1cc(/C=C)ccc1C(=O)O)c2ccccc2; OC(=O)c1ccc(C=C)cc1N[S](=O)(=O)c2ccccc2 |
4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid |
| 4561 | 3R9 CHEMBL5267944 ZINC000219081771 |
8 | C7 H11 N O2 S3 | InChI=1S/C7H11NO2S3/c9-7( 10)4-2-12-6-3-13-5(1-11)8 (4)6/h4-6,11H,1-3H2,(H,9, 10)/t4-,5+,6-/m1/s1; ZTWVMVSSSBGFHH-NGJCXOISSA-N |
C1C(N2C(S1)CSC2CS)C(=O)O; OC(=O)[C@H]1CS [C@@H]2CS[C@@H](CS)N12; O=C(O)C1N2C(SCC2 SC1)CS; OC(=O)[CH]1CS[CH]2CS[CH](CS)N12; C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O |
(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
| 4562 | 3RA CHEMBL1738733 ZINC000103526435 |
7 | C17 H13 N3 O3 | InChI=1S/C17H13N3O3/c21-1 6-13(8-11-6-7-14-15(9-11) 23-10-22-14)19-17(20-16)1 8-12-4-2-1-3-5-12/h1-7,9H ,8,10H2,(H,18,20,21); ZDINVWCJHPMIKS-UHFFFAOYSA-N |
c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OC O4; O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3 ; O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4 |
5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one |
| 4563 | 3RB CHEMBL3622719 ZINC000141931770 |
1 | C21 H24 O2 | InChI=1S/C21H24O2/c1-16(8 -7-9-17(2)15-21(22)23)14- 19-12-4-3-10-18-11-5-6-13 -20(18)19/h5-9,11,13-15H, 3-4,10,12H2,1-2H3,(H,22,2 3)/b9-7+,16-8-,17-15+,19- 14+; GVIXTTYIECEGAU-IVVJPBLYSA-N |
O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC 2)C)C; CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC (O)=O; CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\1 2)=C\C(O)=O; C/C(=C\C(=O)O)/C=C/C=C(/C)\ C=C\1/CCCCc2c1cccc2; CC(=CC(=O)O)C=CC=C( C)C=C1CCCCc2c1cccc2 |
(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid |
| 4564 | 3RC ZINC000066166983 |
1 | C16 H13 N5 | InChI=1S/C16H13N5/c1-2-5- 12(6-3-1)10-21-11-15(19-2 0-21)14-9-18-16-13(14)7-4 -8-17-16/h1-9,11H,10H2,(H ,17,18); ZTBIRAQXLAIYLL-UHFFFAOYSA-N |
c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4; C( n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4; n1nn (cc1c3c2cccnc2nc3)Cc4ccccc4 |
3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| 4565 | 3RD CHEMBL119235 ZINC000004392984 |
4 | C15 H14 N3 O8 P | InChI=1S/C15H14N3O8P/c1-8 -13(20)11(6-19)12(7-26-27 (23,24)25)14(16-8)18-17-1 0-4-2-9(3-5-10)15(21)22/h 2-6,20H,7H2,1H3,(H,21,22) (H2,23,24,25)/b18-17+; NPBWMMRUXMTIRC-ISLYRVAYSA-N |
Cc1c(c(c(c(n1)N=Nc2ccc(cc2)C(=O)O)COP(=O )(O)O)C=O)O; O=C(O)c2ccc(/N=N/c1nc(c(O)c (c1COP(=O)(O)O)C=O)C)cc2; Cc1c(c(c(c(n1) /N=N/c2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O; Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O) =O)c(C=O)c1O |
4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid; FOBISIN101 |
| 4566 | 3RE CHEMBL1614778 |
1 | C18 H22 N6 O2 | InChI=1S/C18H22N6O2/c1-10 -13-9-14(15-7-8-20-23-15) 17(25)24(16(13)22-18(19)2 1-10)11-3-5-12(26-2)6-4-1 1/h7-9,11-12H,3-6H2,1-2H3 ,(H,20,23)(H2,19,21,22)/t 11-,12-; UDXSDTPXGCELRI-HAQNSBGRSA-N |
CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N) nc23)c4cc[nH]n4; CO[C@@H]1CC[C@H](CC1)N2 C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4; Cc1 c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CC C(CC4)OC; O=C2N(c1nc(nc(c1C=C2c3nncc3)C) N)C4CCC(OC)CC4 |
2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one |
| 4567 | 3RF CHEMBL5274568 ZINC000222072587 |
1 | C20 H19 N7 | InChI=1S/C20H19N7/c21-13- 7-9-14(10-8-13)22-20-23-1 6-4-2-1-3-15(16)19(25-20) 24-18-11-17(26-27-18)12-5 -6-12/h1-4,7-12H,5-6,21H2 ,(H3,22,23,24,25,26,27); CWKAMSLBSGZMJZ-UHFFFAOYSA-N |
Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5 n2)cc1; c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N) Nc4cc([nH]n4)C5CC5; n1c(nc4c(c1Nc2nnc(c2 )C3CC3)cccc4)Nc5ccc(N)cc5 |
N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine |
| 4568 | 3RG CHEMBL443231 ZINC000000050907 |
1 | C9 H9 N O4 | InChI=1S/C9H9NO4/c11-8(12 )5-10-7-4-2-1-3-6(7)9(13) 14/h1-4,10H,5H2,(H,11,12) (H,13,14); PJUXPMVQAZLJEX-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)O)NCC(=O)O; O=C(O)c1cccc c1NCC(=O)O; OC(=O)CNc1ccccc1C(O)=O |
2-[(carboxymethyl)amino]benzoic acid |
| 4569 | 3RH CHEMBL1738735 ZINC000066167052 |
4 | C18 H15 N3 | InChI=1S/C18H15N3/c19-18- 20-11-13-10-16(12-6-2-1-3 -7-12)14-8-4-5-9-15(14)17 (13)21-18/h1-9,11,16H,10H 2,(H2,19,20,21)/t16-/m0/s 1; BMOQBIIJPJVMDI-INIZCTEOSA-N |
Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1; c1 ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N; c1ccc( cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N; Nc1nc c2C[CH](c3ccccc3)c4ccccc4c2n1; n4c3c1c(c ccc1)C(c2ccccc2)Cc3cnc4N |
(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine |
| 4570 | 3RI ZINC000039039661 |
2 | C8 H17 N O5 | InChI=1S/C8H17NO5/c10-2-1 -9-3-5(11)7(13)8(14)6(12) 4-9/h5-8,10-14H,1-4H2/t5- ,6-,7+,8+/m0/s1; VWGJHYNWDXVPIU-RULNZFCNSA-N |
C1[C@@H]([C@H]([C@@H]([C@H](CN1CCO)O)O)O )O; OCCN1C[CH](O)[CH](O)[CH](O)[CH](O)C1 ; OC1CN(CCO)CC(O)C(O)C1O; OCCN1C[C@H](O) [C@@H](O)[C@H](O)[C@@H](O)C1; C1C(C(C(C( CN1CCO)O)O)O)O |
(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol |
| 4571 | 3RJ CHEMBL3605055 ZINC000222072661 |
5 | C22 H20 N8 | InChI=1S/C22H20N8/c1-2-7- 16-15(6-1)21(27-20-11-18( 29-30-20)13-4-3-5-13)28-2 2(26-16)25-14-8-9-17-19(1 0-14)24-12-23-17/h1-2,6-1 3H,3-5H2,(H,23,24)(H3,25, 26,27,28,29,30); DLCOOKRUECVLCI-UHFFFAOYSA-N |
c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)N c5cc([nH]n5)C6CCC6; C1CC(C1)c2[nH]nc(Nc3 nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2; n1c( nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncn c5c6 |
N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine |
| 4572 | 3RK CHEMBL13922 |
4 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-3-1- 7-2-4(9)6(11)5(3)10/h3-11 H,1-2H2/t3-,4-,5+,6+/m0/s 1; MRFFNLOQLBWKPJ-UNTFVMJOSA-N |
C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O; O[CH]1CNC[CH](O)[CH](O)[CH]1O; OC1C(O)C (O)CNCC1O; C1C(C(C(C(CN1)O)O)O)O; O[C@H] 1CNC[C@H](O)[C@@H](O)[C@@H]1O |
(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol |
| 4573 | 3RL CHEMBL83527 DB17939 ZINC000000899213 |
10 | C16 H16 O3 | InChI=1S/C16H16O3/c1-18-1 5-9-13(10-16(11-15)19-2)4 -3-12-5-7-14(17)8-6-12/h3 -11,17H,1-2H3/b4-3+; VLEUZFDZJKSGMX-ONEGZZNKSA-N |
O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C; COc1 cc(cc(c1)OC)C=Cc2ccc(cc2)O; COc1cc(OC)cc (C=Cc2ccc(O)cc2)c1; COc1cc(OC)cc(/C=C/c2 ccc(O)cc2)c1; COc1cc(cc(c1)OC)/C=C/c2ccc (cc2)O |
Pterostilbene |
| 4574 | 3RM CHEMBL1215473 ZINC000034123542 |
2 | C14 H19 Br N6 O | InChI=1S/C14H19BrN6O/c15- 11-1-3-12(4-2-11)22-10-9- 20-5-7-21(8-6-20)14-17-13 (16)18-19-14/h1-4H,5-10H2 ,(H3,16,17,18,19); GGFPYJPCWQIIKE-UHFFFAOYSA-N |
Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2; c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br; Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3 |
5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine |
| 4575 | 3RN ZINC000001568570 |
2 | C6 H8 O2 | InChI=1S/C6H8O2/c7-4-5-2- 1-3-6(5)8/h2,7H,1,3-4H2; DQTFESRTIZHRRO-UHFFFAOYSA-N |
O=C1C(=CCC1)CO; C1CC(=O)C(=C1)CO; OCC1=C CCC1=O |
2-(hydroxymethyl)cyclopent-2-en-1-one |
| 4576 | 3RO CHEMBL3990764 ZINC000095920707 |
2 | C13 H11 Cl N2 O4 | InChI=1S/C13H11ClN2O4/c14 -8-3-1-2-7(6-8)4-5-9-10(1 2(18)19)15-13(20)16-11(9) 17/h1-3,6H,4-5H2,(H,18,19 )(H2,15,16,17,20); QORUWPNKQKIBAJ-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O; OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1 ; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c 2 |
5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 4577 | 3RP CHEMBL1738736 ZINC000066167053 |
2 | C12 H11 Cl2 N3 O | InChI=1S/C12H11Cl2N3O/c1- 6-3-10(17-12(15)16-6)7-4- 11(18-2)9(14)5-8(7)13/h3- 5H,1-2H3,(H2,15,16,17); KYSQWARAEPTJAQ-UHFFFAOYSA-N |
COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2; Cc1cc( nc(n1)N)c2cc(c(cc2Cl)Cl)OC; Clc1c(OC)cc( c(Cl)c1)c2nc(nc(c2)C)N |
4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine |
| 4578 | 3RQ CHEMBL1738737 ZINC000066167054 |
2 | C15 H10 Cl2 N4 O | InChI=1S/C15H10Cl2N4O/c1- 7-20-14(13-8(5-18)6-19-15 (13)21-7)9-3-12(22-2)11(1 7)4-10(9)16/h3-4,6H,1-2H3 ,(H,19,20,21); XQAFNWQVIXKAPE-UHFFFAOYSA-N |
Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl) OC; COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C #N)c23; Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2) C)c(Cl)c3 |
4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 4579 | 3RR CHEMBL1738738 ZINC000066167055 |
2 | C16 H12 Cl2 N4 O | InChI=1S/C16H12Cl2N4O/c1- 7-10(6-19)14-15(21-8(2)22 -16(14)20-7)9-4-13(23-3)1 2(18)5-11(9)17/h4-5H,1-3H 3,(H,20,21,22); MCTFCIHBXQNCGL-UHFFFAOYSA-N |
Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(C l)c3; Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3C l)Cl)OC)C#N; COc1cc(c(Cl)cc1Cl)c2nc(C)nc 3[nH]c(C)c(C#N)c23 |
4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 4580 | 3RS CHEMBL1821728 ZINC000072178837 |
1 | C27 H33 N3 O2 | InChI=1S/C27H33N3O2/c1-17 -7-5-6-8-23(17)19-9-10-24 -20(14-19)15-21(25(28)30- 24)13-18(2)26(31)29-22-11 -12-32-27(3,4)16-22/h5-10 ,14-15,18,22H,11-13,16H2, 1-4H3,(H2,28,30)(H,29,31) /t18-,22-/m1/s1; QMSHBBGXSXAGOO-XMSQKQJNSA-N |
Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O) NC4CCOC(C4)(C)C; C[C@H](Cc1cc2cc(ccc2nc1 N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4; O =C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2 C)ccc4nc3N; Cc1ccccc1c2ccc3c(c2)cc(c(n3) N)C[C@@H](C)C(=O)N[C@@H]4CCOC(C4)(C)C; C [CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[ CH]4CCOC(C)(C)C4 |
(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide |
| 4581 | 3RT ZINC000139737242 |
1 | C24 H29 N7 O2 | InChI=1S/C24H29N7O2/c1-2- 19(14-16-6-10-32-11-7-16) 31-22(3-1)27-24(30-31)26- 18-4-5-20-21(15-18)28-29- 23(20)25-17-8-12-33-13-9- 17/h1-5,15-17H,6-14H2,(H, 26,30)(H2,25,28,29); SHDAHIVOLRESPS-UHFFFAOYSA-N |
c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5 CCOCC5)CC6CCOCC6; C1CC(CCO1)Cc2cccc3nc(N c4ccc5c([nH]nc5NC6CCOCC6)c4)nn23; n6c(NC 1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4) cc5n6 |
N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine |
| 4582 | 3RU CHEMBL1821813 ZINC000072142734 |
1 | C19 H25 N3 O | InChI=1S/C19H25N3O/c20-19 -16(12-15-8-4-5-9-17(15)2 2-19)10-11-18(23)21-13-14 -6-2-1-3-7-14/h4-5,8-9,12 ,14H,1-3,6-7,10-11,13H2,( H2,20,22)(H,21,23); YOUIXYWUUXULRM-UHFFFAOYSA-N |
c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3; Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3; O=C(NC C1CCCCC1)CCc2cc3ccccc3nc2N |
3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide |
| 4583 | 3RV ZINC000263621061 |
1 | C21 H13 F N2 O3 S | InChI=1S/C21H13FN2O3S/c22 -14-8-9-17(16(11-14)20(26 )27)23-21-24-19(25)18(28- 21)10-13-6-3-5-12-4-1-2-7 -15(12)13/h1-11H,(H,26,27 )(H,23,24,25)/b18-10-; SWEIVYMGBOSFGN-ZDLGFXPLSA-N |
c1ccc2c(c1)cccc2C=C3C(=O)N=C(S3)Nc4ccc(c c4C(=O)O)F; OC(=O)c1cc(F)ccc1NC2=NC(=O)C (S2)=Cc3cccc4ccccc34; O=C(O)c1cc(F)ccc1N C2=NC(=O)C(\S2)=C\c4c3ccccc3ccc4; OC(=O) c1cc(F)ccc1NC2=NC(=O)/C(S2)=C/c3cccc4ccc cc34; c1ccc2c(c1)cccc2/C=C\3/C(=O)N=C(S3 )Nc4ccc(cc4C(=O)O)F |
5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid |
| 4584 | 3RW CHEMBL1940244 ZINC000073221751 |
1 | C21 H22 N8 O | InChI=1S/C21H22N8O/c1-13( 2)29-11-15(18-20(22)26-12 -27-21(18)29)19(30)16-9-2 4-10-17(28-16)25-7-5-14-4 -3-6-23-8-14/h3-4,6,8-13H ,5,7H2,1-2H3,(H,25,28)(H2 ,22,26,27); WMUOCKJUZCEMCY-UHFFFAOYSA-N |
CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc 4cccnc4; CC(C)n1cc(C(=O)c2cncc(NCCc3cccn c3)n2)c4c(N)ncnc14; O=C(c2c1c(ncnc1n(c2) C(C)C)N)c4nc(NCCc3cccnc3)cnc4 |
[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone |
| 4585 | 3RX | 2 | C22 H38 N2 | InChI=1S/C22H38N2/c1-16(2 )5-4-6-17(3)7-8-23-9-10-2 4-22-20-12-18-11-19(14-20 )15-21(22)13-18/h5,7,18-2 4H,4,6,8-15H2,1-3H3/b17-7 +/t18-,19+,20-,21+,22-; JFIBVDBTCDTBRH-QMMKEILMSA-N |
CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3; CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C) C; CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C) C; C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\ C)(\C)C; CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC (C2)CC1C3 |
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine |
| 4586 | 3RY | 1 | C21 H16 N2 O3 S | InChI=1S/C21H16N2O3S/c24- 19-18(12-14-8-5-7-13-6-1- 2-9-15(13)14)27-21(23-19) 22-17-11-4-3-10-16(17)20( 25)26/h1-11,27H,12H2,(H,2 5,26)(H,22,23,24); LOJPZHDHFDLIRT-UHFFFAOYSA-N |
O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3 cccc4; OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2) Cc3cccc4ccccc34; c1ccc2c(c1)cccc2CC3=SC( =NC3=O)Nc4ccccc4C(=O)O |
2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid |
| 4587 | 3RZ ZINC000064746409 |
1 | C13 H12 N6 O | InChI=1S/C13H12N6O/c1-7-1 6-11-8(12(14)17-7)3-2-4-9 (11)13(20)18-10-5-6-15-19 -10/h2-6H,1H3,(H2,14,16,1 7)(H2,15,18,19,20); DMLHUAFVSLGSDJ-UHFFFAOYSA-N |
O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3; Cc1nc 2c(cccc2C(=O)Nc3cc[nH]n3)c(n1)N; Cc1nc(N )c2cccc(C(=O)Nc3cc[nH]n3)c2n1 |
4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide |
| 4588 | 3S0 ZINC000219058912 |
8 | C16 H18 N4 O9 S | InChI=1S/C16H18N4O9S/c1-2 7-20-10(8-3-2-4-28-8)12(2 1)18-11(15(24)25)13-19-9( 14(22)23)7(6-30-13)5-29-1 6(17)26/h2-4,7,11,13H,5-6 H2,1H3,(H2,17,26)(H,18,21 )(H,22,23)(H,24,25)/b20-1 0-/t7-,11-,13+/m0/s1; AYUIRPIPSPPXAA-NEHUYCMOSA-N |
O=C(O)C(NC(=O)C(=N\OC)/c1occc1)C2N=C(C(= O)O)C(COC(=O)N)CS2; CO\N=C(/C(=O)N[C@@H] ([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O )=O)c2occc2; CON=C(C(=O)N[CH]([CH]1SC[CH ](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2; CON=C(c1ccco1)C(=O)NC(C2N=C(C(CS2)COC(=O )N)C(=O)O)C(=O)O; CO/N=C(/c1ccco1)\C(=O) N[C@@H]([C@@H]2N=C([C@H](CS2)COC(=O)N)C( =O)O)C(=O)O |
(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| 4589 | 3S1 ZINC000095921371 |
1 | C16 H13 N O2 | InChI=1S/C16H13NO2/c18-10 -13-3-1-2-4-14(13)11-5-6- 15-12(9-11)7-8-17-16(15)1 9/h1-9,18H,10H2,(H,17,19); UYPQNXCIONEUFC-UHFFFAOYSA-N |
O=C2c3ccc(c1ccccc1CO)cc3C=CN2; c1ccc(c(c 1)CO)c2ccc3c(c2)C=CNC3=O; OCc1ccccc1c2cc c3C(=O)NC=Cc3c2 |
6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one |
| 4590 | 3S2 ZINC000066167056 |
1 | C11 H22 N4 O5 S | InChI=1S/C11H22N4O5S/c1-1 2-5-2-3-6-13-11(17)15-7-4 -9(10(15)8-16)14-21(18,19 )20/h8-10,12,14H,2-7H2,1H 3,(H,13,17)(H,18,19,20)/t 9-,10-/m1/s1; KICDPLXBZKSLNF-NXEZZACHSA-N |
CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(= O)O; CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)= O)[C@H]1C=O; CNCCCCNC(=O)N1CCC(C1C=O)NS( =O)(=O)O; CNCCCCNC(=O)N1CC[CH](N[S](O)(= O)=O)[CH]1C=O; O=C(NCCCCNC)N1C(C=O)C(NS( =O)(=O)O)CC1 |
[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid |
| 4591 | 3S3 | 4 | C16 H20 N3 O5 S | InChI=1S/C16H19N3O5S/c1-8 -7-25-14(19-11(8)15(21)22 )12(16(23)24)18-13(20)10( 17)9-5-3-2-4-6-9/h2-6,8,1 0,12,14H,7,17H2,1H3,(H,18 ,20)(H,21,22)(H,23,24)/p+ 1/t8-,10-,12+,14-/m1/s1; IEICSSILTYFRBD-QLXFMQRKSA-O |
C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O) O)NC(=O)[C@@H](c2ccccc2)[NH3+]; C[CH]1CS [CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c 2ccccc2)C(O)=O; CC1CSC(N=C1C(=O)O)C(C(=O )O)NC(=O)C(c2ccccc2)[NH3+]; O=C(O)C(NC(= O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2 ; C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(= O)[C@H]([NH3+])c2ccccc2)C(O)=O |
(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium |
| 4592 | 3S4 ZINC000114243420 |
2 | C6 H13 O7 P | InChI=1S/C6H13O7P/c1-6(2- 3-7,4-5(8)9)13-14(10,11)1 2/h7H,2-4H2,1H3,(H,8,9)(H 2,10,11,12)/t6-/m1/s1; VWCNCYQNEAUWMQ-ZCFIWIBFSA-N |
O=P(OC(CCO)(C)CC(=O)O)(O)O; C[C@@](CCO)( CC(=O)O)OP(=O)(O)O; C[C](CCO)(CC(O)=O)O[ P](O)(O)=O; CC(CCO)(CC(=O)O)OP(=O)(O)O; C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O |
(3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid |
| 4593 | 3S5 CHEMBL21832 ZINC000004095756 |
4 | C3 H9 N3 O3 S | InChI=1S/C3H9N3O3S/c4-3(5 )6-1-2-10(7,8)9/h1-2H2,(H 4,4,5,6)(H,7,8,9); JKLRIMRKZBSSED-UHFFFAOYSA-N |
C(CS(=O)(=O)O)NC(=N)N; O=S(=O)(O)CCNC(=[ N@H])N; [H]/N=C(/N)\NCCS(=O)(=O)O; NC(=N )NCC[S](O)(=O)=O |
Taurocyamine; 2-carbamimidamidoethanesulfonic acid |
| 4594 | 3S6 ZINC000263621350 |
2 | C9 H16 O6 | InChI=1S/C9H16O6/c1-2-3-1 4-9-7(13)6(12)8(15-9)5(11 )4-10/h2,5-13H,1,3-4H2/t5 -,6-,7-,8+,9-/m1/s1; ZOIPKVBHIUBYNB-GOFVFXDOSA-N |
OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[CH]1O; C=CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H ](CO)O)O)O; C=CCOC1C(C(C(O1)C(CO)O)O)O; O(C/C=C)C1OC(C(O)C1O)C(O)CO; OC[C@@H](O) [C@@H]1O[C@@H](OCC=C)[C@H](O)[C@H]1O |
prop-2-en-1-yl beta-D-galactofuranoside; prop-2-en-1-yl beta-D-galactoside; prop-2-en-1-yl D-galactoside; prop-2-en-1-yl galactoside |
| 4595 | 3S9 CHEMBL3896749 ZINC000001685312 |
2 | C10 H10 N2 O2 | InChI=1S/C10H10N2O2/c11-6 -7-12-10(13)14-8-9-4-2-1- 3-5-9/h1-5H,7-8H2,(H,12,1 3); DVUXKEFDAGQPQU-UHFFFAOYSA-N |
c1ccc(cc1)COC(=O)NCC#N; O=C(NCC#N)OCc1cc ccc1; N#CCNC(=O)OCc1ccccc1 |
benzyl (cyanomethyl)carbamate |
| 4596 | 3SA | 0 | C19 H33 N O13 | InChI=1S/C19H33NO13/c1-5- 9(20-7-2-6(3-21)10(23)13( 26)11(7)24)12(25)16(29)19 (31-5)33-17-8(4-22)32-18( 30)15(28)14(17)27/h2,5,7- 30H,3-4H2,1H3/t5-,7+,8-,9 -,10-,11+,12+,13+,14-,15- ,16-,17-,18+,19-/m1/s1; SNMISNLUIRCRQE-SFSRYZOZSA-N |
OC3C(OC2OC(C)C(NC1C=C(CO)C(O)C(O)C1O)C(O )C2O)C(OC(O)C3O)CO; C[C@H]1O[C@H](O[C@H] 2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C @H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@ H](O)[C@H](O)[C@H]3O; C[CH]1O[CH](O[CH]2 [CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH ](O)[CH]1N[CH]3C=C(CO)[CH](O)[CH](O)[CH] 3O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1) O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O )CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O) O)O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O) CO)O)O)NC3C=C(C(C(C3O)O)O)CO |
ACARBOSE DERIVED TRISACCHARIDE; 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ERY THRO-HEXOPYRANOSE |
| 4597 | 3SB ZINC000095921076 |
1 | C16 H17 N3 O3 | InChI=1S/C16H17N3O3/c1-10 -7-12(20)8-14(21)13(10)9- 18-19-16(22)15(17)11-5-3- 2-4-6-11/h2-9,15,20-21H,1 7H2,1H3,(H,19,22)/b18-9+/ t15-/m0/s1; AZDBUHXHTHEIHT-UPAIAECRSA-N |
Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O )O; O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2 )N; Cc1cc(cc(c1C=NNC(=O)C(c2ccccc2)N)O)O ; Cc1cc(O)cc(O)c1C=NNC(=O)[CH](N)c2ccccc 2; Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2 ccccc2 |
(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide |
| 4598 | 3SC DB07065 ZINC000033295963 |
1 | C19 H12 Cl2 N6 S | InChI=1S/C19H12Cl2N6S/c20 -14-3-1-2-13(18(14)21)15- 8-17(24-9-12-4-6-23-7-5-1 2)27-19(26-15)16(10-25-27 )28-11-22/h1-8,10,24H,9H2; AHPKUZJCNHGFQA-UHFFFAOYSA-N |
Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2 )c4Cl; Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4n cc(SC#N)c4n2; c1cc(c(c(c1)Cl)Cl)c2cc(n3c (n2)c(cn3)SC#N)NCc4ccncc4 |
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine |
| 4599 | 3SD ZINC000098208465 |
4 | C32 H41 N5 O5 | InChI=1S/C32H41N5O5/c1-21 -11-13-24(14-12-21)19-33- 29(39)25(16-15-23-9-7-6-8 -10-23)35-30(40)26(18-28( 38)34-20-32(3,4)5)36-31(4 1)27-17-22(2)42-37-27/h6- 14,17,25-26H,15-16,18-20H 2,1-5H3,(H,33,39)(H,34,38 )(H,35,40)(H,36,41)/t25-, 26-/m0/s1; KVWOEKNSWWTEAJ-UIOOFZCWSA-N |
Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(C C(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C; Cc1ccc (cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H] (CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C; Cc1o nc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N [CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3; Cc1o nc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O )N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3; O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2cc ccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C |
N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide |
| 4600 | 3SE CHEMBL1945701 ZINC000073199854 |
1 | C14 H15 F3 N4 O2 S | InChI=1S/C14H15F3N4O2S/c1 5-14(16,17)4-1-10(22)21-6 -2-9(3-7-21)12-19-11(20-2 3-12)13-18-5-8-24-13/h5,8 -9H,1-4,6-7H2; HHWOKDABGQJATF-UHFFFAOYSA-N |
FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC 3; c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC( F)(F)F; FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n 2)c3sccn3 |
4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one |