Cmaup

No.
of
No. of No. of No. of
Plant Related
Plant Plant Plant Human Gene KEGG
Categor Human
Name Genus Family Target Ontolog Pathwa
y Disease
Genes y Terms ys
s
Caprif
Abelia Chinensis
Abelia oliacea 38 100 34 212
e
Abelm
Abelmoschus ManihotMalvac 33 100 34 200
oschus eae
Abies Bifolia Pinace

Abies 20 100 25 161
ae
Abies Excelsa Pinace
Abies 50 100 23 214
ae
Abies Nobilis Pinace
Abies 20 100 19 110
ae
Abies Pinsapo Pinace

Var. Marocana
Abies 50 100 23 214
ae
Abies Veitchii Pinace

Abies 19 100 16 93
ae
Abies Webbiana Pinace

Abies 5 0 0 33
ae
Abrus Precatorius Fabac

Abrus 14 100 27 60
eae
Abrus Pulchellus Fabac

Abrus 13 100 3 31
eae
np_id pref_nameiupac_namchembl_id pubchem_cmw LogS LogD LogP hba
NPC98742 YFBXOWRAn.a. n.a. n.a. 252.17 -1,546 1,456 1,215 3.0
NPC98125 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a.
NPC8747 SGEWCQFRn.a. n.a. 49791957 739.51 -4,275 4,768 5,576 14.0
NPC86727 FPMOKOLGn.a. n.a. n.a. 248.18 -4,631 3.44 3,528 2.0
NPC85346 Cycloartenn.a. CHEMBL22 92110 426.39 -6,718 5,933 8,377 1.0
NPC82346 JUJPNIDLVn.a. n.a. 5316029 376.12 -3,427 2,923 2,954 8.0
NPC8202 VHQGIWBXn.a. n.a. n.a. 524.31 -5,444 4.31 4,906 6.0
NPC76950 WCDMDNMO n.a. n.a. n.a. 220.18 -3,466 2,794 3,315 1.0
NPC76446 PFOWZHHJn.a. n.a. 11968520 833.3 -0.304 -2,648 -4,991 27.0
NPC76074 SRBFZHDQn.a. n.a. 11008084 150.05 0.117 -1,857 -2,104 5.0
NPC7149 FIBPQNOQn.a. n.a. n.a. 292.17 -3,438 2,761 3,337 4.0
NPC67144 UQPLMKIOB n.a. n.a. n.a. 338.21 -2,443 2.45 1,982 5.0
NPC58053 Cirsimarin 5-hydroxy-7-dimethox3R 4S 5S 6R)-3 4 5-trihydro
NPC54733 ONQRKEUAn.a. n.a. 45109773 426.39 -6.67 5,806 8.09 1.0
NPC5380 RYXSCMSHn.a. n.a. n.a. 334.18 -3,021 2,046 2,284 5.0
NPC49776 Abruslacton.a. CHEMBL4844575701 454.34 -6,152 4,836 6,204 3.0
NPC49103 FZLYRJBA n.a. n.a. 11658330 159.13 -0.62 0.733 -0.287 3.0
NPC42060 Ursocholan(4R)-4-[(5S8R 9S 10S 13R 14S 17R)-10 13-dimethy
NPC39535 RYXSCMSHn.a. n.a. n.a. 334.18 -2,802 1,708 2,407 5.0
NPC37819 KDXKERNSn.a. n.a. 11378574 147.11 -0.519 -1.5 -3,603 4.0
NPC3601 HIIFUGOB n.a. n.a. 5319652 426.39 -6.94 6,201 7,467 1.0
NPC3165 JLIDBLDQVn.a. n.a. 643732 678.36 -3,939 2,859 2,868 12.0
NPC31603 ILLAZKQERn.a. n.a. 9975772 360.12 -4,221 3,261 3,131 7.0
NPC31247 JVOZDVTWn.a. n.a. 91751362 250.16 -4,516 4,406 3,969 3.0
NPC30859 LPLVUJXQ n.a. n.a. 46878350 822.4 -3.84 2,212 2,508 16.0
NPC30827 QAJQSFVK n.a. n.a. n.a. 292.17 -1,942 1,245 1,683 4.0
NPC30416 Thymoquino 1 4-dimethoxCHEMBL45 6427071 194.13 -4,197 3,832 3,778
NPC30094 5 6 3'-Trihydro 7 4'-Trimeth 5 6-dihydrox7-dimetho CHEMBL10
NPC30041 HTWOQGPD n.a. n.a. n.a. 248.18 -3,351 3,084 3,306 2.0
NPC29571 ILLAZKQERn.a. n.a. 172847 360.12 -4,221 3,261 3,131 7.0
NPC29490 Caffeic Aci (E)-3-(3 4-dihydroxCHEMBL14 689043 180.04 -1,118 1.02 1.43
NPC29147 WHUUTDBJn.a. n.a. 5128032 147.05 -1,092 -0.644 -3,725 5.0
NPC29059 Beta-Amyri(3S 4aR 6aR 6bS 8aR 12aR 14aR 14bR)-4
NPC28550 HMQKXUDO n.a. n.a. 1.02E+08 822.4 -3,229 1,416 0.764 16.0
NPC28415 JLIDBLDQVn.a. n.a. 11973680 268.16 -3,203 0.465 2,373 4.0
NPC28158 BYWWEUKB n.a. n.a. n.a. 296.2 -1,069 1,683 1.22 4.0
NPC28071 Campestery[(3S 8S 9S 10R 13R 14S 17R)-17-[( 5R)-5
NPC27430 IBRCXFYY n.a. n.a. n.a. 292.17 -2,263 1,781 2,139 4.0
NPC27008 (2S 3R 4R)-2 3 4 5-Tetrahyd(2S 3R 4R)-2
NPC26853 IYDYQFJWFn.a. n.a. n.a. 280.17 -2,051 1,608 1,689 4.0
NPC26504 HMQKXUDO n.a. n.a. n.a. 822.4 -3,431 1,472 1,094 16.0
NPC26247 HHQJBWYXn.a. n.a. 1.22E+08 454.34 -6,273 4.82 5,982 3.0
NPC26189 ZVIIYPXWZn.a. n.a. 44258417 476.13 -3,761 0.68 1,398 11.0
NPC25991 JOPKITGVI n.a. n.a. n.a. 250.16 -2,398 1,131 0.187 3.0
NPC25320 OLARKEMZn.a. n.a. 25837754 320.16 -4,847 3,121 3,747 5.0
NPC25023 JOPKITGVI n.a. n.a. n.a. 250.16 -2,281 1,157 0.783 3.0
NPC24919 UQPLMKIOn.a. n.a. n.a. 338.21 -1.98 2,175 1,957 5.0
NPC24804 Abrine (2S)-3-(1H-CHEMBL55160511;69218.11 -1,936 0.459 -0.859 4.0
NPC24327 2-Methoxy-2-methoxy-CHEMBL24 14104 164.12 -3,828 3.87 3,753 1.0
NPC24288 QAJQSFVK n.a. n.a. n.a. 292.17 -2,027 1,398 1,753 4.0
NPC24149 Hispidulin 5 7-dihydroxCHEMBL29 5281628 300.06 -3,631 2,444 3,154
NPC23640 YFJGKPLR n.a. n.a. n.a. 282.15 -3,379 0.417 0.888 5.0
NPC23452 KAMJEJAT n.a. n.a. n.a. 292.17 -1,999 1.72 1.79 4.0
NPC23410 QUARCAYGn.a. n.a. 5322043 532.38 -4,663 3,717 4,274 6.0
NPC23288 Abruquino 2 3-dimethox 7 8-trimetho4-dihydro- 5-diene-1 4-dione CHEMBL11
NPC23168 BYWWEUKB n.a. n.a. n.a. 296.2 -1,448 2,045 1,568 4.0
NPC23008 Trigonellin1-methylpyCHEMBL35 5570 137.05 0.568 -2,155 -1,936 3.0
NPC22974 DNAMZLPKn.a. n.a. 5320902 486.37 -5,413 4,449 5,007 4.0
NPC22870 FPMOKOLGn.a. n.a. n.a. 248.18 -4,314 3,384 3,418 2.0
NPC22571 Gallic Acid 3 4 5-trihydroxCHEMBL28 370 170.02 -1.22 0.343
NPC22307 VTKZTYHD n.a. n.a. n.a. 482.3 -4.98 3,921 4,386 5.0
NPC21806 KKBHBCOJ n.a. n.a. 441552 162.05 -5,323 2,837 4,947 0.0
NPC21753 RCCHIJJQ n.a. n.a. n.a. 478.11 -3,614 0.252 0.973 12.0
NPC21477 Cycloartenn.a. CHEMBL2212305360 424.37 -6,819 5,821 8,136 1.0
NPC21040 KAMJEJAT n.a. n.a. 15601259 292.17 -2,175 1,865 1,913 4.0
NPC20131 PLMKQQMD n.a. n.a. 11752118 486.37 -5,278 4,509 5,591 4.0
NPC20098 QFNQTMIEn.a. n.a. 1.3E+08 178.04 -4,156 2,075 4.03 1.0
NPC19757 JUJPNIDLVn.a. n.a. 44257520 376.12 -3,427 2,923 2,954 8.0
NPC19677 GYDIPQRL n.a. n.a. 50930798 410.39 -7,531 7,529 9,279 0.0
NPC19287 ZEGUWBQD n.a. n.a. 10252820 442.38 -5,924 5,071 6,463 2.0
NPC17601 D-Galactos(3R 4S 5R 6R)-6-(hyd 3 4 5-tetrol CHEMBL19
NPC17473 YFBXOWRAn.a. n.a. n.a. 252.17 -1,518 1,719 1,436 3.0
NPC16806 BCRCLRXVJn.a. n.a. n.a. 236.18 -3,298 3,146 2,986 2.0
NPC16782 DZYFVCXNJn.a. n.a. n.a. 261.14 -3.24 1,298 2.44 4.0
NPC16707 YYGNTYWPn.a. n.a. 25244109 410.39 -6,319 6.5 9.37 0.0
NPC16095 Eupatorin 5-hydroxy-7-dimetho CHEMBL48 97214 344.09 -3,835 2,595 3,075
NPC15966 RYXSCMSHn.a. n.a. n.a. 334.18 -2,803 1.89 2,211 5.0
NPC15963 Trigonellin1-methylpyrCHEMBL48134606;64137.05 0.568 -2,155 -1,936 3.0
NPC15467 MZNSVGNKn.a. n.a. 11972327 610.19 -3.18 -0.039 0.425 15.0
NPC14879 JDVSJWBI n.a. n.a. n.a. 276.17 -3,482 2,962 3,477 3.0
NPC14649 RDKANLLZ n.a. n.a. 5315715 442.34 -5,159 4,294 4,824 3.0
NPC14641 VEBYYFUMP n.a. n.a. 44257585 508.19 -2,862 0.458 1,732 11.0
NPC14588 3-(1H-Indo3-(1H-indoCHEMBL44 3861164 246.14 0.322 -0.998 -2,079 4.0
NPC14332 JFGCNGKE n.a. n.a. 5318389 349.06 -6,436 3,351 3,924 7.0
NPC13716 CPTCHGRDJn.a. n.a. 51051617 400.37 -6,615 7,198 8,071 1.0
NPC13705 Acetic Acidmethyl aceCHEMBL14 6584 74.04 0.691 0.148 0.113 2.0
NPC13385 4-(3-Carbo6-Dimethyl4-(3-carbo 6-dimethylCHEMBL17 5321482 390.1 -3,113 4,489
NPC13187 VPQWOQSQ n.a. n.a. 56940673 434.12 -3,928 0.198 0.515 10.0
NPC12670 Abrine (L) 3-(1H-indoCHEMBL23914;25200218.11 -1,936 0.459 -0.859 4.0
NPC12396 Squalene (6E 10E 14E 18E)-2 6 10 15 19
NPC12322 KAMJEJAT n.a. n.a. n.a. 292.17 -1.94 1,457 1,763 4.0
NPC12016 Cirsimariti 5-hydroxy-7-dimetho CHEMBL34 188323 314.08 -3,668 2,628 3.2
NPC11111 YFJGKPLR n.a. n.a. n.a. 535.17 -1.96 -0.328 -0.662 13.0
NPC10985 KIDWQBQBn.a. n.a. 54704420 289.06 -2.55 -0.648 -0.6 7.0
NPC10913 KCFAQTZVn.a. n.a. n.a. 306.18 -2,201 1,955 2,202 4.0
NPC10726 TZOHVRDKn.a. n.a. 44257521 486.37 -3,692 4,856 10,479 4.0
NPC10614 Prococene 7-methoxy2-dimethy CHEMBL45 28619 190.1 -4,061 3,646 3,718
hbd psa rotatable_ rings standard_istandard_icanonical_if_analyzed
2.0 57.53 2.0 2.0 InChI=1S/C2)9-17/h1116-17H 1 3-9H2 2H3/t11-
n.a. n.a. n.a. n.a. InChI=1S/C37(51)52)241)15-14-339)3)56-3620-33 35-36
7.0 212.26 17.0 1.0 InChI=1S/C 14 17-19 21-25 27-29H 7H2/p-1/t1
0.0 26.3 1.0 2.0 InChI=1S/C3)4/h12-1315H 1-Feb 6-9H2 3-5H3/t12-
1.0 20.23 4.0 5.0 InChI=1S/C5)25(31)1429)18-17-228)6/h9 21-25 31H
n.a. n.a. n.a. n.a. InChI=1S/C4)22(28)1129)8/h9 21-24 31H 10-19H2
3.0 106.84 5.0 3.0 InChI=1S/C 10 20H 5 8H2 1-4H3/t10
0.0 86.74 6.0 4.0 InChI=1S/C7)17-37-215)6/h9 22-26 29H 1
1.0 20.23 0.0 3.0 InChI=1S/C13)14/h9-1 12 16H 5-8H2 1-4H3/t10-
12.0 415.1 21.0 1.0 InChI=1S/C36(53)54)13)14-15-4142)6)40(215)10-9-22( 19
4.0 90.15 0.0 1.0 InChI=1S/C1H2/t2- 3- 4- 5?/m0/s1 SRBFZHDQ
0.0 52.6 4.0 2.0 InChI=1S/C3)4/h7 14-15H 1 5-Jun 8-10H2
0.0 61.83 6.0 2.0 InChI=1S/C3)11-24-1318H 1 6-11H2 2-5H3/t14-
CHEMBL51 159460 476.13 -3,824 1,241 1,512 11.0 5.0 168.28 6.0
1.0 20.23 4.0 5.0 InChI=1S/C5)25(31)1429)18-17-228)6/h9 21-25 31H
0.0 69.67 6.0 2.0 InChI=1S/C4)11-24-1416-17H 1 5-Jun 8-11H2
1.0 46.53 0.0 6.0 InChI=1S/C5)12-11-224)14-15-2930)6/h8 19-23 31H
1.0 40.54 4.0 0.0 InChI=1S/C5H2 1-4H3 (H 10 11)/t7-/m0
3 4 5 6 7 8 9 11 12 14
0.0 69.67 6.0 2.0 InChI=1S/C4)11-24-1416-17H 1 5-Jun 8-11H2
5.0 89.34 5.0 0.0 InChI=1S/C 1-Apr 7-8H2 (H 9 10)/t5-/m0
1.0 20.23 5.0 4.0 InChI=1S/C7)27(23)1526)6/h11 20-21 24-28 31H
n.a. n.a. n.a. n.a. InChI=1S/C4)10-22-1317H 1-Feb 6-10H2 3-5H3/t14-
n.a. n.a. n.a. n.a. InChI=1S/C5)27(24)1526)6/h8-1019-21 23-27 30H
n.a. n.a. n.a. n.a. InChI=1S/C5)13-12-2325(34)35-84)15-16-3031)6/h9 20-24
n.a. n.a. n.a. n.a. InChI=1S/C5)12-11-2224(33)34)14)14-15-2930)6/h8 19-23
n.a. n.a. n.a. n.a. InChI=1S/C5)26(23)1425)6/h9 18-20 22-26 29H
n.a. n.a. n.a. n.a. InChI=1S/C5)12-11-224)14-15-2930)6/h8 19-23 31H
5.0 172.97 7.0 8.0 InChI=1S/C3)4/h5-8 19H 9H2 1-4H3 (H
n.a. n.a. n.a. n.a. InChI=1S/C5)12-11-2224(33)34)14)14-15-2930)6/h8 19-23
2.0 86.61 5.0 3.0 InChI=1S/C11H 5 9H2 1-4H3 ILLAZKQER
n.a. n.a. n.a. n.a. InChI=1S/C 1 5H2 (H 6 7)(H
0.0 35.53 6.0 1.0 InChI=1S/C10-11H 9H2 1-5H3 JVOZDVTWCC(C)c1ccc
8.0 267.04 7.0 7.0 InChI=1S/C36(53)54)13)14-15-4142)6)40(215)10-9-22( 19
1.0 63.6 4.0 2.0 InChI=1S/C3)10-18/h614-15 18H 1 4-May
2.0 0.0 18.46 3.0 1.0 InChI=1S/C1-5H3 VTRMVHBUCC(C)c1cc(NPO2865
442621 360.08 -3,877 2,218 2.52 8.0 3.0 118.59 4.0 3.0
0.0 26.3 2.0 2.0 InChI=1S/C2)3/h7 13-14H 1 5-Jun 8-10H2
2.0 86.61 5.0 3.0 InChI=1S/C11H 5 9H2 1-4H3/t11 ILLAZKQER
4.0 3.0 77.76 2.0 1.0 InChI=1S/C10-11H (H 12 13)/b4-2+
4.0 100.62 4.0 0.0 InChI=1S/C 1-Feb 6H2 (H 7 8)(H
4 6a 6b 8a 11 11 14b-octame 2 3 4a
8.0 259.2 9.0 8.0 InChI=1S/C37(52)53)241)15-14-339)3)56-3619-32 35-36
2.0 74.6 4.0 1.0 InChI=1S/C3)4/h5-8 19H 9H2 1-4H3 (H
1.0 55.76 4.0 2.0 InChI=1S/C2)10-18/h1 16 18H 1 5-10H2
6-dimethyl13-dimethy 3 4 7 8 9 11 12 14
0.0 52.6 4.0 2.0 InChI=1S/C3)10-21-1213-14H 1 5-Jun 8-10H2
3 4 5-tetrahydCHEMBL50 66308 150.05 -0.108 -2,446 -2,039 5.0
1.0 63.6 3.0 2.0 InChI=1S/C3)9-20-11( Dec-13 15 18-19H 1
8.0 259.2 9.0 8.0 InChI=1S/C37(52)53)241)15-14-339)3)56-3619-32 35-36
1.0 46.53 0.0 6.0 InChI=1S/C5)12-11-224)14-15-2930)6/h8 19-23 31H
6.0 179.28 5.0 4.0 InChI=1S/C 13 16 18-19 21 24-25
2.0 57.53 1.0 2.0 InChI=1S/C3)8-16/h1116-17H 1-Feb 4-8H2 3H3/t11-
0.0 65.13 8.0 2.0 InChI=1S/C11-12H 9-10H2 1-5H3/t18 OLARKEMZCC(C)C(=O)
2.0 57.53 1.0 2.0 InChI=1S/C3)8-16/h1116-17H 1-Feb 4-8H2 3H3/t11-
0.0 61.83 6.0 2.0 InChI=1S/C3)11-24-1318H 1 6-11H2 2-5H3/t14-
3.0 65.12 4.0 2.0 InChI=1S/C 7 11 13-14H 6H2 1H3
0.0 9.23 2.0 1.0 InChI=1S/C1-4H3 LSQXNMXDCOc1cc(C)cNPO2865 analyzed
1.0 63.6 4.0 2.0 InChI=1S/C3)10-18/h614-15 18H 1 4-May
6.0 3.0 100.13 2.0 3.0 InChI=1S/C 17 19-20H 1H3 IHFBPDAQ
3.0 82.45 1.0 4.0 InChI=1S/C2)9-17/h5 Dec-13 16-17H 1 3-Apr
1.0 63.6 4.0 2.0 InChI=1S/C3)10-21-1214-15 18H 1 4-May
3.0 96.22 5.0 5.0 InChI=1S/C3)36)11-147)32(23 8)25(34)164)5/h10 19-22
3009614 390.13 -3,964 2,958 2,905 8.0 2.0 95.84 6.0 3.0
1.0 55.76 4.0 2.0 InChI=1S/C2)10-18/h1 16 18H 1 5-10H2
0.0 44.01 1.0 1.0 InChI=1S/C1H3 WWNNZCOK C[n+]1ccccNPO2865 analyzed
2.0 66.76 2.0 5.0 InChI=1S/C5)13-12-2325(34)35-84)15-16-3031)6/h9 20-24
0.0 26.3 1.0 2.0 InChI=1S/C3)4/h12-1315H 1-Feb 6-9H2 3-5H3/t12-
0.645 5.0 4.0 97.99 1.0 1.0 InChI=1S/C8-10H (H 11
1.0 80.67 4.0 4.0 InChI=1S/C6)16-31)354)5/h8 20-24 27 31H
n.a. n.a. n.a. n.a. InChI=1S/C 11 14 21-23H 8H2 1-5H3/t11-
0.0 0.0 0.0 0.0 InChI=1S/C1H2 2H3 KKBHBCOJ C=CC#CC# NPO2865
7.0 199.51 5.0 4.0 InChI=1S/C 12 14 17-18 22-27 29-30H
0.0 17.07 4.0 5.0 InChI=1S/C5)25(31)1429)18-17-228)6/h9 21-24H 8
1.0 63.6 4.0 2.0 InChI=1S/C3)10-21-1214-15 18H 1 4-May
2.0 66.76 3.0 5.0 InChI=1S/C19-32)22(229)6/h8 21-24 32-33H 9-19H2
0.0 17.07 0.0 0.0 InChI=1S/CQFNQTMIECC#CC#CC#NPO2865 others
3.0 106.84 5.0 3.0 InChI=1S/C 10 20H 5 8H2 1-4H3
0.0 0.0 5.0 4.0 InChI=1S/C6)28(25)1627)7/h9-1120-23 25-28H 8
2.0 40.46 0.0 5.0 InChI=1S/C4)21(28)118)29(19 7)16-15-275)24(32)1820-24
6036 180.06 -0.054 -2,402 -2,096 6.0 5.0 110.38 1.0 1.0
2.0 57.53 2.0 2.0 InChI=1S/C2)9-17/h1116-17H 1 3-9H2 2H3/t11-
n.a. n.a. n.a. n.a. InChI=1S/C3)10-18/h614-15 18H 1 4-May
1.0 37.3 1.0 2.0 InChI=1S/C2)3/h11-1316H 1 4-9H2 2-3H3/t11-
3.0 80.39 6.0 1.0 InChI=1S/C4)10-22-1317H 1-Feb 6-10H2 3-5H3/t14-
0.0 0.0 15.0 0.0 InChI=1S/C23-24H Sep-14 19-22H2 1-8H3/b27-28-18+
7.0 2.0 98.36 4.0 3.0 InChI=1S/C 19 21H 1-3H3 KLAOKWJL
0.0 69.67 6.0 2.0 InChI=1S/C4)11-24-1416-17H 1 5-Jun 8-11H2
0.0 44.01 1.0 1.0 InChI=1S/C1H3;1H TZSYLWAXC[n+]1cccc(NPO2865 analyzed
8.0 234.29 8.0 5.0 InChI=1S/C9-30)10-4014-15 18 20 23
0.0 43.37 3.0 2.0 InChI=1S/C3)4/h7 14-15H 1 5-Jun 8-10H2
2.0 57.53 0.0 5.0 InChI=1S/C4)22(27)9- 28)7/h17 21-24 31-32H 8-16H2
5.0 180.05 11.0 3.0 InChI=1S/C19-20H 1-2H3 VEBYYFUMP COc1ccc(ccNPO2865
1.0 55.92 4.0 2.0 InChI=1S/ 3)13(14(17 9 13 15H 8H2
1.0 83.18 1.0 6.0 InChI=1S/C18H 7-8H2 JFGCNGKE c1cnc(c2c NPO2865
0.0 17.07 5.0 4.0 InChI=1S/C5)26(23)1425)6/h13 18-21 23-26 29H
0.0 26.3 1.0 0.0 InChI=1S/CKXKVLQRXCCC(=O)OC NPO2865 analyzed
4,333 9.0 4.0 150.59 6.0 2.0 InChI=1S/C20-21H 1-4H3 (H
7.0 177.14 3.0 4.0 InChI=1S/C13-14 17-19 21-25 27-29H 6-7H2/t13-
3.0 65.12 4.0 2.0 InChI=1S/C 7 11 13-14H 6H2 1H3
23-hexamet 6 10 14 18 22-hexaenCHEMBL45 638072 410.39 -6,915
1.0 63.6 4.0 2.0 InChI=1S/C3)10-21-1214-15 18H 1 4-May
6.0 2.0 89.13 3.0 3.0 InChI=1S/C 18 20H 1-2H3 ZIIAJIWLQ
9.0 218.63 5.0 5.0 InChI=1S/C2)9-17/h5 Dec-13 16-17H 1 3-Apr
2.0 110.77 4.0 2.0 InChI=1S/C1H3 (H2- 16 17 18
0.0 52.6 5.0 2.0 InChI=1S/C3)11-22-1315-16H 1 5-Jun 8-11H2
2.0 70.67 19.0 2.0 InChI=1S/C11H 6 9H2 1-5H3 TZOHVRDK
2.0 0.0 18.46 1.0 2.0 InChI=1S/C1-3H3 CPTJXGLQLCOc1ccc2c(NPO2865
n.a. n.a. n.a. n.a. InChI=1S/C31(42)43)235)15-14-333)3/h6 19-28 30
12+ 13- 15+/m1/s1YFBXOWRAC=C1CCC[CNPO2865 others
43-49H 7-18H2 1-5H3 (H 51 52)/t20- 21+ 22- 23+ 24+
17- 18+ 19- 21+/m1/s1SGEWCQFRc1cc(ccc1 NPO2865 others
13+ 15+/m0/s1FPMOKOLGC=C1CC[C@ NPO2865 others
8 10-19H2 1-7H3/t21-22- 23+ 24+ 25+ 27- 28+ 29-
1-8H3/t21 22- 23+ 24- 27+ 28- 29+ 30+/m0/s1JFSHUTJD CC1(C)CC[
JUJPNIDLVCOC1=C(C(NPO2865 others
3 8 10-17H2 2 4-7H3/b19-23- 24- 25+ 26+ 29+
12- 13+ 14+ 15+/m1/s1WCDMDNMO C[C@@H]1C NPO2865 others
21-31 35 44-48H Aug-15 17H2 1-7H3 (H2- 49 50 51
C1[C@@H]NPO2865 others
2-4H3/b13-15+/m0/s1FIBPQNOQC=C1CC/C=NPO2865 others
15- 16- 18+ 19+/m1/s1UQPLMKIOB C=C1CC[C NPO2865 others
4.0 InChI=1S/C 16 18 20-21 23-24 26-29H 9H2 1-2H3/t16-18-
8 10-19H2 1-7H3/t21-22- 23? 24+ 25+ 27- 28+ 29-
2-4H3/b15-17- 19+/m1/s1RYXSCMSHC=C1CC/C=NPO2865 others
9-17H2 1-7H3/t19-20- 21+ 22+ 23- 26- 27+ 28- 29+
FZLYRJBA CC(C)C[C@NPO2865 others
15 16 17-tetradeCHEMBL42 92803 360.3 -5,998 5,878 7,103 2.0
2-4H3/b15-17+ 19+/m0/s1RYXSCMSHC=C1CC/C=NPO2865 others
KDXKERNS[13CH2](C NPO2865 others
8-Oct 12-18H2 1-7H3 HIIFUGOB CCC(=C(C) NPO2865 others
15+ 17- 18+/m0/s1DZYFVCXNJC=C1CC[C@ NPO2865 others
44-49H 8-18H2 1-6H3 (H 52 53)/t20- 21+ 22- 23+ 24-
7 11-18H2 1-6H3/b9-821? 23? 24? 25? 26? 27? 28-
32-33H 10-18H2 1-8H3/t20-21? 22? 23- 24? 27- 28+ 29-
31-32H 9-17H2 1-7H3 (H 33 34)/t19- 20? 21? 22- 23?
7-Aug 10-17H2 1-6H3/t19 20? 22- 23? 24+ 25? 26? 27-
9-17H2 1-7H3/t19-20? 21? 22- 23? 26- 27+ 28- 29?
17 18)/p-1/b610-7-/t15- JLIDBLDQVC/C(=C/C(=NPO2865 others
31-32H 9-17H2 1-7H3 (H 33 34)/t19- 20- 21+ 22- 23+
COc1cc2CCNPO2865 others
8 9)/p-1/t2- CKLJMWTZC(C(C(=O)[ NPO2865 others
NPO2865 others
21-31 34-35 44-48H Aug-15 17H2 1-7H3 (H 49 50)(H 51
7-10H2 2-3H3/b13-15+ 17+/m0/s1QAJQSFVK C=C1CC/C=NPO2865 others
analyzed
InChI=1S/C19-21H 1-3H3 UQBUUCDVCOc1ccc(ccNPO2865 analyzed
2-4H3/b12-14+/m0/s1HTWOQGPD C=C1CC/C=NPO2865 others
COc1cc2C[NPO2865 others
QAIPRVGOc1cc(c(cc1 NPO2865 analyzed
9 10)/p-2 WHUUTDBJC(CC(=O)[ONPO2865 others
5 6 7 8 9 10 12 12a 14 14a-tetrad
43-48H 7-17H2 1-5H3 (H 49 50)(H 52 53)/t19- 20+ 21-
17 18)/b6-5+ 10-7-/t15- 6D/t14- 15- JLIDBLDQVC/C(=C/C(=NPO2865 others
2-4H3/t12-13+ 14+ 16- 17+/m0/s1BYWWEUKB C=C1CC[C@ NPO2865 others
15 16 17-dodecahCHEMBL3815056832 576.42 -7,145 7,083 9,004 4.0
2-4H3/b16-14+ 17+/m0/s1IBRCXFYY C=C1CC/C=NPO2865 others
4.0 97.99 4.0 0.0 InChI=1S/C 3-May 7-10H 2H2/t3- 4- 5+/m1/s1
4-May 7-9H2 2-3H3/b14-13+ 15+ 16+/m0/s1IYDYQFJWFC=C1CC/C=NPO2865 others
43-48H 7-17H2 1-5H3 (H 49 50)(H 52 53)/t19- 20+ 21-
9-17H2 1-7H3/t19 20? 21- 22+ 23+ 26? 27- 28+ 29?
27-30H 8H2 1-2H3/t13 16- 18- 19? 21-/m0/s1ZVIIYPXWZCOc1c(c2c(NPO2865
12+ 13+ 15+/m0/s1JOPKITGVI C=C1CC[C@ NPO2865 others
NPO2865 others
12+ 13+ 15-/m0/s1JOPKITGVI C=C1CC[C@ NPO2865 others
15+ 16+ 18- 19+/m0/s1UQPLMKIOC=C1CC[C@ NPO2865 others
(H 15 16)/t11-/mCZCIKBSVHCN[C@@H]( NPO2865 analyzed
7-10H2 2-3H3/b13-15+ 17-/m0/s1QAJQSFVK C=C1CC/C=NPO2865 others

COc1c(cc2cNPO2865 analyzed
6-9H2 2H3/b11-5-13+ 15+/m0/s1YFJGKPLR C=C1CC/C=NPO2865 others
7-10H2 2-3H3/b13-15+ 17-/m0/s1KAMJEJAT C=C1CC/C=NPO2865 others
24-27 34-36H 9 11-17H2 1-8H3/t19-20? 21? 22? 24? 25?
InChI=1S/C11H 6 9H2 1-5H3/t11 TZOHVRDKCOc1cc2C[NPO2865 analyzed
2-4H3/t12-13- 14- 16+ 17+/m1/s1BYWWEUKB C=C1CC[C NPO2865 others
32-33H 10-18H2 1-8H3/t20 21? 22? 23- 24? 27- 28+ 29-
13+ 15-/m0/s1FPMOKOLGC=C1CC[C@ NPO2865 others
12) LNTHITQWc1c(cc(c(c NPO2865 analyzed
1 3 7 9-16H2 2 4-6H3/b18-21- 22- 23+ 24+
14+/m1/s1NBOVJURIM COc1cc2[CNPO2865 others
others
7H2 1H3/t12- 14- 17+ 18- 22+/m0/s1RCCHIJJQ COc1c(=O)NPO2865 others
10-19H2 1-7H3/t21-22- 23+ 24+ 27- 28+ 29- 30+/m1/s1NAJCQAAOH
7-10H2 2-3H3/b13-15- 17+/m1/s1KAMJEJAT C=C1CC/C=NPO2865 others
1-7H3/t21-22+ 23+ 24- 27- 28- 29+ 30+ 31-/m0/s1PLMKQQMD
JUJPNIDLVCOC1=C(C(NPO2865 others
12-19H2 1-7H3/b10-22- 23+ 25- 26- 27- 28- 29- 30-/m1/s1
31-32H 10-18H2 1-8H3/t20-21? 22+ 23- 24+ 27+ 28- 29+
InChI=1S/C1H2/t2- 3+ 4+ 5- 6?/m1/s1 WQZGKKKJIC([C@@H]1
NPO2865 analyzed
12- 13- 15+/m1/s1YFBXOWRAC=C1CCC[ NPO2865 others
7-10H2 2-3H3/b13-15- 17+/m1/s1QAJQSFVK C=C1CC/C=NPO2865 others
12+ 13-/m1/s1BCRCLRXVJC=C1CCC[CNPO2865 others
15+ 17+ 18+/m0/s1DZYFVCXNJC=C1CC[C@NPO2865 others
29-23+ 30-24- YYGNTYWPCC(=CCC/C(NPO2865 others
COc1ccc(ccNPO2865 analyzed
2-4H3/b15-17+ 19-/m0/s1RYXSCMSHC=C1CC/C=NPO2865 others
25-27 29-31 33-37H 7-10H2 1-2H3/t14 15- 18- 20+ 23+ 25-
2-4H3/b13-15+/m0/s1JDVSJWBI C=C1CC/C=NPO2865 others
1-7H3/t17 21- 22? 23+ 24? 27+ 28? 29-/m1/s1RDKANLLZ CC1(C)CC2
others
1-3H3 AOHCBEAZC[N+](C)(C NPO2865 analyzed
others
43-48H 7-17H2 1-5H3 (H 49 50)(H 52 53)/t19- 20+ 21-
7-Dec 14-17H2 1-6H3/t19-20- 21? 23+ 24- 25+ 26+ 27+
22 23)(H 24 25)/p-2 WCWYEXBICc1cc(c(C) NPO2865 analyzed

14? 17+ 18? 19- 21-/m0/s1VPQWOQSQ c1cc(ccc1 NPO2865 others
(H 15 16) CZCIKBSVHCNC(Cc1c[ NPO2865 analyzed
6,955 10,065 0.0 0.0 0.0 15.0 0.0 InChI=1S/C23-24H Sep-14
7-10H2 2-3H3/b13-15+ 17+/m0/s1KAMJEJAT C=C1CC/C=NPO2865 others
COc1cc2c(cNPO2865 analyzed
6-9H2 2H3/b11-5-13- 15+/m1/s1YFJGKPLR C=C1CC/C=NPO2865 others
19) KIDWQBQBC[n+]1ccccNPO2865 others
2-4H3/b14-16+ 18+/m0/s1KCFAQTZVC=C1CC/C=NPO2865 others
COc1cc2CCNPO2865 others
analyzed
37-40H 7-17H2 1-5H3 (H 42 43)/t19- 20+ 21- 22+ 23-
25- 26- 27- 28+ 29+ 30- 31- 32+ 33+ 35-
30+/m1/s1ONQRKEUACC(=CCC[CNPO2865 analyzed
NPO2865 others
32-/m0/s1VHQGIWBXC=C1CC[C@
NPO2865 others
52 53 54)/p+1/t121? 22? 23- 24- 25+ 26+ 27+
20+ 21- 23-/m1/s1RETJLKUBHCOc1cc2c( NPO2865 analyzed

30?/m1/s1ONQRKEUACC(=CCC[CNPO2865 others
30+/m0/s1HHQJBWYXO[C@@H]1C
NPO2865 analyzed
1.0 37.3 4.0 4.0 InChI=1S/C2)21(18)1320)3/h16- 4-15H2 1-3H3 (H
25- 26- 27+ 28- 29- 30- 31+ 32- 33+ 36-
29+/m0/s1HCXVJBMSCCC(C=CC(NPO2865 others
30? 31+/m0/s1DNAMZLPKCC1(C2CCCNPO2865 others
26- 27+ 28- 29? 30+/m0/s1JTBGJQZJE CC1(C2CCCNPO2865 others
28+/m0/s1SGNBVLSWCC(C)C(C) NPO2865 others
30+/m0/s1HHQJBWYXCC1(C2CCCNPO2865 others
26+ 27+ 28- 29+ 30+/m0/s1JTBGJQZJE CC1(C2CCCNPO2865 others
52)(H 53 54)/t19- 21- 22- 23- 24- 25- 26- 27+
CHEMBL45 73145 426.39 -6,841 5,888 7,713 1.0 1.0 20.23 0.0
22+ 23- 24- 25- 26+ 27- 28- 29- 30+ 31-
1.0 55.76 10.0 5.0 InChI=1S/C5)33(30)1932)6)42-3616-17 22 24-26
PYMYPHUHC(=O)[C@HNPO2865 analyzed
22+ 23- 24+ 25- 26+ 27- 28- 29- 30+ 31-
30-/m1/s1HHQJBWYXCC1(C)C2CNPO2865 others
others
26+ 27+ 30- 31? 32+/m1/s1QUARCAYGCC(=O)O[CNPO2865 others
30? 31+/m0/s1DNAMZLPKCC1(C)C2CNPO2865 others
27+ 30-/m0/s1VTKZTYHD C=C1CC[C@

NPO2865 others
CC(=CCC[CNPO2865 analyzed
CC1(C)CC[ NPO2865 analyzed
GYDIPQRL CC[C@@H](
NPO2865 others
30+/m0/s1ZEGUWBQD
CC1(C)C[C NPO2865 others
26+ 27+ 28?/m1/s1MZNSVGNKCOc1c(c2c NPO2865 others
NPO2865 others
22+ 23- 24- 25- 26+ 27- 28- 29- 30+ 31-
28-/m1/s1CPTCHGRDJCC(C)[C@HNPO2865 others
19-22H2 1-8H3/b2728-18+ 29-23+ 30-24+ YYGNTYWPC/C(=CCC/CNPO2865 analyzed
24- 25- 26+ 27- 28+ 30- 32+ 33- 34- 35+
36- 38+ 39- 40- 41+ 42-/m0/s1NISBQKZX CC1=CC[C NPO2865 others
28- 29- 30- 31? 35+ 38? 39? 40? 41? 42?/m0/s1
25 26)/p-1/t1 17+ 18+ 19- 20+ 21+ 23+ 24-/m1/s1RPKLZQLY
37- 39+ 40- 41- 42+ 43-/m0/s1INCULGNJ CC1=CC[C@

NPO2865 others
28- 29- 30? 31+ 34- 35- 38+ 39- 40- 41+
5.0 InChI=1S/C4)22(28)1129)8/h9 21-24 31H 10-19H2 1-8H3/t21-22- 23+

32+ 35- 36+ 38+ 39- 40+ 41+ 42-/m0/s1HMQKXUDO
CC1=CC[C@
29-33 39H 8-Sep 13-15 18-21 23H2 1-7H3/b17-26- 29+ 30+
32+ 35- 36+ 38+ 39- 40- 41+ 42-/m0/s1HMQKXUDO

CC1=CC[C
32+ 35- 36- 38+ 39- 40- 41+ 42-/m0/s1KLBQQJXK CC1=CC[C@
36-/m0/s1CJHYXUPC CC1=CC[C NPO2865 others

PFOWZHHJCC1(C)C2CNPO2865 others
C[C@H](CCNPO2865 analyzed
42+/m0/s1LPLVUJXQ CC1(C)[C@NPO2865 others
24- 27+ 28- 29+ 30+/m0/s1JFSHUTJDVCC1(C)CC[ NPO2865 analyzed

NPO2865 others
31- 32+ 33+ 37+ 38-/m1/s1SWIWTAJTCC(C)[C@HNPO2865 analyzed
NPO2865 others
NPO2865 others
Organis
Molecul
Metaboli m or
C_ID CAS ID ar Mw
te InChIKe
formula
y etc.
C00000674491-70-3 5,7,3',4'- C15H10 ### Abrus
Tetrahyd O6 precatori
roxyflavo us
ne
C000010554261-42- Isoorienti C21H20 ### Abrus

1 n O11 precatori
us
C00001331526-31-8 L-Abrine C12H14 ### Abrus
N2O2 precatori
us
C00001555535-83-1 Trigonelli C7H7NO ### Abrus
ne 2 precatori
us
C00001740487-58-1 Hypapho C14H18 ### Abrus
rine N2O2 precatori
us
C00002647149-91-7 Gallic C7H6O5 ### Abrus
acid precatori
us
C00003496124962- Abrusosi C36H54 ### Abrus
06-7 de A O10 precatori
us
C000035221405-86- Glycyrrhi C42H62 ### Abrus
3 zic acid O16 precatori
us
C0000367483-48-7 beta- C29H48 ### Abrus
Stigmast O precatori
erol us
C00003755111-02-4 All-trans- C30H50 ### Abrus
squalene precatori
us
C0000387276575- Abrectori C17H14 ### Abrus

03-6 n O6 precatori
us
C00006149120727- Swertisin C23H24 ### Abrus
05-1 8-methyl O11 precatori
ether us
C00006150120727- Abrusin C23H24 ### Abrus

02-8 O11 precatori
us
C00006292120727- Abrusin C28H32 ### Abrus
04-0 2''-O- O15 precatori
beta- us
apiofuran
oside
C0000670453158- Delphinid C26H29 ### Abrus

73-9 in 3- O16 precatori
sambubi us
oside
C0000974571593- Abruquin C19H20 ### Abrus
10-7 one A O7 precatori
us
11-8 one C O8 precatori
us
09-4 one B O8 precatori
us
C00013987476644- 3,4'- C29H34 ### Abrus
81-2 Dihydrox O16 precatori
y-7,3',5'- us
trimethox
yflavone
3-
galactos
yl-(1->4)-
xyloside
C00014052211568- Precatori C27H30 ### Abrus

81-9 n III O14 precatori
us
C00014053211568- Precatori C28H32 ### Abrus
62-6 n II O15 precatori
us
C00019260254991- 5,7- C23H24 ### Abrus
31-6 Dihydrox O11 precatori
y-4',6- us
dimethox
yisoflavo
ne 7-O-
beta-D-
galactop
yranosid
e

89-4 one D O8 precatori
us
90-7 one E O9 precatori
us
91-8 one F O8 precatori
us
C00024126211568- Abrussa C42H66 ### Abrus
32-0 ponin I O15 precatori
us L.
C00024127211568- Abrussa C48H76 ### Abrus
33-1 ponin II O19 precatori
us L.
77-7 one G O9 precatori
us
C00051118117230- Kaikasap C49H80 ### Abrus
29-2 onin III O17 precatori
methyl us
ester
Symbol ▲ Descripti Category UniProt GIFtS ▲ GC id ▲ Score ▼
on ▲ ID
1 SCN11A Sodium Protein Q9UI33 52 GC03M03 113.65
Voltage- Coding 8862
Gated
Channel
Alpha
Subunit
11
2 SCN9A Sodium Protein Q15858 56 GC02M16 108.17

Gated
Channel
Alpha
Subunit 9
3 NTRK1 Neurotro Protein P04629 58 GC01P156 103.52
phic Coding 815
Receptor
Tyrosine
Kinase 1
4 SCN1A-AS1SCN1A RNA Gene 22 GC02P165 77.17
And 959
SCN9A
Antisense
RNA 1
5 SCN10A Sodium Protein Q9Y5Y9 56 GC03M03 56.84
Gated
Channel
Alpha
Subunit
10
6 TRPA1 Transient Protein O75762 55 GC08M07 41.41

Receptor Coding 2019
Potential
Cation
Channel
Subfamily
A
Member 1
7 PRDM12 PR/SET Protein Q9H4Q4 44 GC09P130 39.90

Domain Coding 664
12
8 NGF Nerve Protein P01138 60 GC01M11 30.83
Growth Coding 5285
Factor
9 SCN4A Sodium Protein P35499 54 GC17M06 30.14
Gated
Channel
Alpha
Subunit 4
10 TRPV1 Transient Protein Q8NER1 56 GC17M00 28.11
Receptor Coding 3565
Potential
Cation
Channel
Subfamily
V
Member 1
11 BDNF-AS BDNF RNA Gene 28 GC11P027 27.36

Antisense 466
RNA
12 PTGS2 Prostagla Protein P35354 58 GC01M18 27.21
ndin- Coding 6671
Endopero
xide
Synthase
2
13 IL6 Interleuki Protein P05231 60 GC07P022 26.51
n6 Coding 725
14 OPRM1 Opioid Protein P35372 56 GC06P154 26.39
Receptor Coding 243
Mu 1
15 TNF Tumor Protein P01375 61 GC06P125 25.93
Necrosis Coding 492
Factor
16 COMT Catechol- Protein P21964 60 GC22P019 24.52
O- Coding 941
Methyltra
nsferase
17 IL10 Interleuki Protein P22301 56 GC01M20 24.00
n 10 Coding 6767
18 IL1B Interleuki Protein P01584 56 GC02M11 23.44
n 1 Beta Coding 2829
19 HFE Homeosta Protein Q30201 54 GC06P026 22.62
tic Iron Coding 087
Regulator
20 LOC129931648
ATAC- Functional 7 GC01P163 21.26
STARR- Element 586
Seq
Lymphobl
astoid
Silent
Region
1440
21 IDH1 Isocitrate Protein O75874 61 GC02M20 21.21

Dehydrog Coding 8236
enase
(NADP(+))
1
22 BDNF Brain Protein P23560 58 GC11M02 21.01
Derived Coding 7654
Neurotro
phic
Factor
23 MSC-AS1 MSC RNA Gene 19 GC08P071 20.84
Antisense 828
RNA 1
24 GJB1 Gap Protein P08034 55 GC0XP07 19.00
Junction Coding 1212
Protein
Beta 1
25 KNG1 Kininogen Protein P01042 57 GC03P186 18.98
1 Coding 717
zinc_id ortholog_ gene_namaffinity chembldoctitle reference reference. reference. reference.j
ZINC00000NTRK1_HUNTRK1 6.79 35019 None 17266195 None CHEMBL11J. Med. Ch
ZINC00000NTRK1_HUNTRK1 5.77 81866 None None 10.1039/C CHEMBL32MedChem
ZINC00000NTRK1_HUNTRK1 5.44 30300 None 15711537 None CHEMBL11Nat. Biotec
ZINC00000NTRK1_HUNTRK1 5.20 52618 None 19654408 None CHEMBL12Blood
ZINC00000NTRK1_HUNTRK1 5.20 59286 Comprehensi
22037378 None CHEMBL19Nat. Biotec
ZINC00000NTRK1_HUNTRK1 8.92 5114 None 12270156 None CHEMBL11Bioorg. Me
ZINC00000NTRK1_HUNTRK1 6.66 41910 None 18077425 None CHEMBL11Proc. Natl.
ZINC00002NTRK1_HUNTRK1 7.66 52613 None 19039322 None CHEMBL12Leukemia
ZINC00002NTRK1_HUNTRK1 6.77 45451 None 19193011 10.1021/j CHEMBL11J. Med. Ch
ZINC00003NTRK1_HUNTRK1 6.24 41910 None 18077425 None CHEMBL11Proc. Natl.
ZINC00004NTRK1_HUNTRK1 8.85 65509 None None 10.1021/mCHEMBL21ACS Med. C
ZINC00014NTRK1_HUNTRK1 7.08 91564 None 25791677 None CHEMBL34Eur. J. Me
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zinc_id smiles
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
ZINC00016CC(C)(C)c1cc(NC(=O)Cn2cc(-c3ccc(-n4ccnc4)nc3)nn2)n(-c2cccnc2)n1
ZINC00002CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
ZINC00003NC(=O)Nc1snc(S[C@@H]2CCCCc3ccccc32)c1C(N)=O
ZINC00003CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1
ZINC00003C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
ZINC00003C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
ZINC00003NC(=O)Nc1snc(S[C@H]2CCCCc3ccccc32)c1C(N)=O
ZINC00004CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)n[nH]1
ZINC00000COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00004CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
ZINC00016Cc1cn2cc(CNc3ncnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2s1
ZINC00009Nc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00024CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@@H]3CC[C@@H](O)CC3)c2n1
ZINC00000CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00000Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CC#N
ZINC00004CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
ZINC00004CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1
ZINC00000COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00000CO[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00009Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00000C[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00003CNC(=O)Nc1snc(S[C@@H](C)c2ccc(Cl)cc2)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@H](C)c2ccc(Cl)cc2)c1C(N)=O
ZINC00003CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
ZINC00004C[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00004C[C@H](Nc1nc(Nc2cc(C3CC3)n[nH]2)c(Cl)c(NC(CO)CO)n1)c1ccc(F)cc1
ZINC00005Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
ZINC00007Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
ZINC00008O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
ZINC00010CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
ZINC00016CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
ZINC00002CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)CO
ZINC00002CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO
ZINC00003CC[C@@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
ZINC00004OC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00004CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)n[nH]1
ZINC00008CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c1
ZINC00010COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
ZINC00009Cc1ccc(S(=O)(=O)Nc2cc(N)cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)c2)cc1
ZINC00004COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
ZINC00009CC(=O)Nc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
ZINC00003O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
ZINC00004C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00004CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
ZINC00014COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
ZINC00010CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(SC(F)(F)F)cc1
ZINC00000O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
ZINC00003CNC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(N)=O
ZINC00004C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
ZINC00008O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
ZINC00008Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
ZINC00008O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
ZINC00008CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
ZINC00000O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
ZINC00002COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
ZINC00002CCNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00003CNC(=O)Nc1snc(S[C@@H]2CCc3cc(Cl)ccc32)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@H]2CCc3cc(Cl)ccc32)c1C(N)=O
ZINC00008Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
ZINC00009O=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1
ZINC00000C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
ZINC00009Nc1cc(OCCN2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
ZINC00002C=CCNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00003CC[C@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
ZINC00004C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00008Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)O
ZINC00008Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
ZINC00016Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)nn3)cc2)cn1
ZINC00009Nc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CCC#N
ZINC00003NC(=O)Nc1snc(S[C@H]2CCc3cc(Cl)ccc32)c1C(N)=O
ZINC00003NC(=O)Nc1snc(S[C@@H]2CCc3cc(Cl)ccc32)c1C(N)=O
ZINC00004Cc1cnc(N[C@@H](C)c2ccc(F)cc2)nc1Nc1cc(C2CC2)[nH]n1
ZINC00002CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
ZINC00016CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
ZINC00002Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
ZINC00004O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
ZINC00004OC[C@H](Nc1nc(NCCN2CCOCC2)c(Cl)c(Nc2cc(C3CC3)n[nH]2)n1)c1ccc(F)cc1
ZINC00000COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00004CN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00009CN(C)CCOc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002C[C@H](OC(=O)NCCCCl)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00003CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
ZINC00004CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00003CNC(=O)Nc1snc(S[C@H](c2ccc(Cl)cc2)C(C)C)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@@H](c2ccc(Cl)cc2)C(C)C)c1C(N)=O
ZINC00008Cc1cc(C(=O)Nc2cccc(Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2)cc(N2CCN(C)CC2)c1
ZINC00009Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00004C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00009Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
ZINC00001CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
ZINC00009COc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00003N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1
ZINC00003NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1cccnc1
ZINC00001C[C@]12O[C@H](C[C@@]1(C)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
ZINC00001C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00002CCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
ZINC00002COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
ZINC00009Cc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
ZINC00009COc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00004C[C@H](Nc1nc(NC[C@@H](O)CO)cc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
ZINC00009C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
ZINC00009Nc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1
ZINC00009CN(C)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00008CN1CCN(c2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc2C(F)(F)F)CC1
ZINC00009COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
ZINC00029CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
ZINC00003NC(=O)c1c(SCc2ccccc2Cl)nsc1Nc1ccncc1
ZINC00001C[C@]12O[C@H](C[C@@]1(O)C(N)=O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
ZINC00003C[C@@H](Cc1ccc(Cl)cc1)Sc1nsc(Nc2cccnc2)c1C(N)=O
ZINC00003C[C@H](Cc1ccc(Cl)cc1)Sc1nsc(Nc2cccnc2)c1C(N)=O
ZINC00016O=C(O)c1cc2cc(-c3cc[nH]n3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
ZINC00000CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
ZINC00009CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
ZINC00002CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C
ZINC00009CNc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002C=CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00003NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccccn1
ZINC00009COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
ZINC00009CS(=O)(=O)Nc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00003CCC[C@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
ZINC00003CCC[C@@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
ZINC00009CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00010C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
ZINC00002CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
ZINC00004CSc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1
ZINC00000Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1
ZINC00002CCOC(=O)CNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCC#N
ZINC00003NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccncc1
ZINC00003CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
ZINC00003NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccncn1
ZINC00009CN(C)CCOc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
ZINC00002CCOC(=O)CNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00008Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1
ZINC00002CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(Br)n4)s3)c2)CC1
ZINC00000CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
ZINC00002C[C@H](OC(=O)NCc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00005CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
ZINC00009Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)ccc1Cl
ZINC00016CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
ZINC00006COc1ccc(-c2c[nH]c3ncc(-c4cncc(N)c4)cc23)cc1OC
ZINC00016CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1NC(=O)CC#N
ZINC00004Cc1cc(Nc2cc(NC[C@@H](O)CO)nc(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1
ZINC00002O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
ZINC00002CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3
ZINC00002NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N
ZINC00009Nc1cc(C(=O)N2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)NCCC#N
ZINC00008O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCN(CCO)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
ZINC00009Nc1cncc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00009Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
ZINC00002CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
ZINC00004Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
ZINC00003NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccc(=O)[nH]c1
ZINC00006CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
ZINC00001O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
ZINC00009Nc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
ZINC00009Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)ccc1C(=O)N1CCOCC1
ZINC00006COc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
ZINC00000CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
ZINC00000CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
ZINC00003C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
ZINC00004Fc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
ZINC00003NC(=O)Nc1snc(S[C@H]2CCCc3ccccc32)c1C(N)=O
ZINC00003NC(=O)Nc1snc(S[C@@H]2CCCc3ccccc32)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@@H](c2ccc(Cl)cc2)C(F)(F)F)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@H](c2ccc(Cl)cc2)C(F)(F)F)c1C(N)=O
ZINC00009COc1ccc(N)cc1-c1cnc2[nH]cc(-c3ccncc3)c2c1
ZINC00009N#Cc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
ZINC00016CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccccc2)c1
ZINC00003CNC(=O)Nc1snc(S[C@@H]2CCCc3ccccc32)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@H]2CCCc3ccccc32)c1C(N)=O
ZINC00016N#Cc1ccc2c(c1)cc(C(=O)O)n2CCOc1ccc(OC(F)(F)F)cc1
ZINC00003COc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
ZINC00004OC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
ZINC00009COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1OC
ZINC00002C[C@@H](OC(=O)NCCCCl)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00002CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00006COc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
ZINC00002Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(CC(N)=O)CC1
ZINC00000O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
ZINC00002Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCNCC1
ZINC00008O=C1Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc2/C1=C/c1ccc[nH]1
ZINC00000O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
ZINC00000COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
ZINC00002CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
ZINC00003COc1ccc(Nc2snc(SCc3ccc(Cl)cc3)c2C(N)=O)cn1
ZINC00004O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
ZINC00002CNCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
ZINC00000COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
ZINC00002NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
ZINC00005CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
ZINC00008CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
ZINC00002COC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
ZINC00002CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
ZINC00002CCN1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
ZINC00002C[C@@H](OC(=O)NCc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
ZINC00003CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1
ZINC00002COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
ZINC00004Cc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1
ZINC00004O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
ZINC00009N#Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
ZINC00004CCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1
ZINC00003CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
ZINC00002CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
ZINC00000Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
ZINC00002CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
ZINC00002CC(=O)NCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
ZINC00004O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
ZINC00004Clc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
ZINC00010CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ZINC00009O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1
ZINC00005COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ZINC00001Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
ZINC00004CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
ZINC00002CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccc(Br)cn4)s3)c2)CC1
ZINC00004Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
ZINC00000NC(=O)c1c(SCC2CCCCC2)nsc1Nc1cccnc1
ZINC00007CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
ZINC00001COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
ZINC00003C[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
ZINC00004Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
ZINC00002CC(=O)N1CCN(Cc2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
ZINC00004COc1cccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCO
ZINC00004Brc1cnc(NCc2ccccc2)nc1Nc1cc(C2CC2)[nH]n1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(N)=O
ZINC00009O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
ZINC00001Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
ZINC00007CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
ZINC00009c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1
ZINC00010CC1(C)CN(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1cccc(-c2nccs2)c1
ZINC00003CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
ZINC00002CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(C)n4)s3)c2)CC1
ZINC00002CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
ZINC00004Clc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
ZINC00002C#CCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
ZINC00004COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
ZINC00002CC(=O)N1CCN(C(=O)c2ccc(Sc3cnc(Nc4cccc(Br)n4)s3)cc2)CC1
ZINC00004Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
ZINC00004Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
ZINC00004OC[C@H](Nc1ncc(Cl)c(Nc2cc[nH]n2)n1)c1ccc(F)cc1
ZINC00004N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
ZINC00009Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
ZINC00000CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
ZINC00006Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
ZINC00002CC(=O)N1CCN(C(=O)c2ccccc2Sc2cnc(Nc3cccc(Br)n3)s2)CC1
ZINC00004OC[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
ZINC00002Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NC(C)C
ZINC00004CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
ZINC00003CNC(=O)Nc1snc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1C(N)=O
ZINC00003CNC(=O)Nc1snc(S[C@H](c2ccccc2)c2ccc(Cl)cc2)c1C(N)=O
ZINC00009Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
ZINC00001CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
ZINC00004C[C@H](Nc1ncc(Cl)c(Nc2cc(C(C)(C)C)[nH]n2)n1)c1ccc(F)cc1
ZINC00000Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
ZINC00009Nc1ccc(NS(=O)(=O)c2ccccc2)c(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
ZINC00000CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
ZINC00000O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
ZINC00002NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccc(C(N)=O)cc2NC(=O)[C@H](CO)NC1=O
ZINC00009Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
ZINC00010O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
ZINC00011Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
ZINC00007Oc1c(Br)cc(/C=C2\c3cc(I)ccc3N[C@H]2O)cc1Br
ZINC00007Oc1c(Br)cc(/C=C2/c3cc(I)ccc3N[C@H]2O)cc1Br
ZINC00007Oc1c(Br)cc(/C=C2\c3cc(I)ccc3N[C@@H]2O)cc1Br
ZINC00007Oc1c(Br)cc(/C=C2/c3cc(I)ccc3N[C@@H]2O)cc1Br
ZINC00007Cc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)n[nH]1
ZINC00009O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
ZINC00004CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
ZINC00001CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
ZINC00003CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
ZINC00009O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
ZINC00008CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
(C(F)(F)F)c5)c4)ccc32)c1
n[nH]c3c1)C(=O)N2
32)c(C)c1C(=O)O
(C)O1)CNC3=O
O1)CNC3=O
@H]1CN1CCCC1
cc6n2c5c31)C(=O)NC4

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Abies Bifolia Pinace

Abies Pinsapo Pinace

Abies Veitchii Pinace

Abies Webbiana Pinace

Abrus Precatorius Fabac

Abrus Pulchellus Fabac

7-10H2 2-3H3/b13-15+ 17-/m0/s1QAJQSFVK C=C1CC/C=NPO2865 others

22 23)(H 24 25)/p-2 WCWYEXBICc1cc(c(C) NPO2865 analyzed

52 53 54)/p+1/t121? 22? 23- 24- 25+ 26+ 27+

20+ 21- 23-/m1/s1RETJLKUBHCOc1cc2c( NPO2865 analyzed

1.0 37.3 4.0 4.0 InChI=1S/C2)21(18)1320)3/h16- 4-15H2 1-3H3 (H

26+ 27+ 28- 29+ 30+/m0/s1JTBGJQZJE CC1(C2CCCNPO2865 others

52)(H 53 54)/t19- 21- 22- 23- 24- 25- 26- 27+

26+ 27+ 30- 31? 32+/m1/s1QUARCAYGCC(=O)O[CNPO2865 others

30? 31+/m0/s1DNAMZLPKCC1(C)C2CNPO2865 others

27+ 30-/m0/s1VTKZTYHD C=C1CC[C@

CC1(C)CC[ NPO2865 analyzed

19-22H2 1-8H3/b2728-18+ 29-23+ 30-24+ YYGNTYWPC/C(=CCC/CNPO2865 analyzed

25 26)/p-1/t1 17+ 18+ 19- 20+ 21+ 23+ 24-/m1/s1RPKLZQLY

37- 39+ 40- 41- 42+ 43-/m0/s1INCULGNJ CC1=CC[C@

5.0 InChI=1S/C4)22(28)1129)8/h9 21-24 31H 10-19H2 1-8H3/t21-22- 23+

32+ 35- 36+ 38+ 39- 40- 41+ 42-/m0/s1HMQKXUDO

36-/m0/s1CJHYXUPC CC1=CC[C NPO2865 others

42+/m0/s1LPLVUJXQ CC1(C)[C@NPO2865 others

24- 27+ 28- 29+ 30+/m0/s1JFSHUTJDVCC1(C)CC[ NPO2865 analyzed

C000010554261-42- Isoorienti C21H20 ### Abrus

C0000387276575- Abrectori C17H14 ### Abrus

C00006150120727- Abrusin C23H24 ### Abrus

C0000670453158- Delphinid C26H29 ### Abrus

C00014052211568- Precatori C27H30 ### Abrus

C00019427168433- Abruquin C19H20 ### Abrus

2 SCN9A Sodium Protein Q15858 56 GC02M16 108.17

6 TRPA1 Transient Protein O75762 55 GC08M07 41.41

7 PRDM12 PR/SET Protein Q9H4Q4 44 GC09P130 39.90

11 BDNF-AS BDNF RNA Gene 28 GC11P027 27.36

21 IDH1 Isocitrate Protein O75874 61 GC02M20 21.21

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