smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000096451893	130083877	/nfs/dbraw/zinc/08/38/77/130083877.db2.gz	QGPHQUZJGHXAPR-XXFRDUSWSA-N	-1	2	455.466	4.576	50	30		JJEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1	ZINC000009846442	523472374	/nfs/dbraw/zinc/47/23/74/523472374.db2.gz	VFSPNKPOYKIBOP-HMHYKHAESA-N	-1	2	489.553	4.554	50	30		JJEALM
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1	ZINC000009846442	523472387	/nfs/dbraw/zinc/47/23/87/523472387.db2.gz	VFSPNKPOYKIBOP-HMHYKHAESA-N	-1	2	489.553	4.554	50	30		JJEALM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1	ZINC000008837509	554738305	/nfs/dbraw/zinc/73/83/05/554738305.db2.gz	JRDIWBPISMQHOO-OAQYLSRUSA-N	-1	2	486.362	4.981	50	30		JJEALM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1	ZINC000008837509	554738309	/nfs/dbraw/zinc/73/83/09/554738309.db2.gz	JRDIWBPISMQHOO-OAQYLSRUSA-N	-1	2	486.362	4.981	50	30		JJEALM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000020065649	555625191	/nfs/dbraw/zinc/62/51/91/555625191.db2.gz	HRRMYORVCJXNRE-USXRGHEGSA-N	-1	2	455.466	4.576	50	30		JJEALM
COc1ccccc1[C@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000020130124	555655783	/nfs/dbraw/zinc/65/57/83/555655783.db2.gz	KGFDSNGAZRFJLW-JTYLQBJMSA-N	-1	2	455.466	4.576	50	30		JJEALM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000100748048	569768717	/nfs/dbraw/zinc/76/87/17/569768717.db2.gz	DBQPLZZVZIOYBC-CVJKAFSHSA-N	-1	2	485.492	4.585	50	30	biogenic	JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1	ZINC000009851026	526375226	/nfs/dbraw/zinc/37/52/26/526375226.db2.gz	WNZQMZJMWDFTFV-YXKKDJNZSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1	ZINC000009851026	526375239	/nfs/dbraw/zinc/37/52/39/526375239.db2.gz	WNZQMZJMWDFTFV-YXKKDJNZSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1	ZINC000009849944	526375396	/nfs/dbraw/zinc/37/53/96/526375396.db2.gz	YHZGUVJAVSEACJ-RPHWMWBOSA-N	-1	2	491.544	4.727	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1	ZINC000009849944	526375403	/nfs/dbraw/zinc/37/54/03/526375403.db2.gz	YHZGUVJAVSEACJ-RPHWMWBOSA-N	-1	2	491.544	4.727	50	30		JJEALM
COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(O)cc2[O-])cc1OC	ZINC000008844393	554741369	/nfs/dbraw/zinc/74/13/69/554741369.db2.gz	SCPVBRXPKINWTP-NXZHAISVSA-N	-1	2	490.508	4.924	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1	ZINC000013879942	555638540	/nfs/dbraw/zinc/63/85/40/555638540.db2.gz	PDFVWFXFHNCIII-SFYCHCKNSA-N	-1	2	477.517	4.684	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1	ZINC000013879942	555638544	/nfs/dbraw/zinc/63/85/44/555638544.db2.gz	PDFVWFXFHNCIII-SFYCHCKNSA-N	-1	2	477.517	4.684	50	30		JJEALM
O=C([O-])c1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1	ZINC000009846398	526391023	/nfs/dbraw/zinc/39/10/23/526391023.db2.gz	ZIZMDLFZECIGBZ-HGFVNXKRSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1	ZINC000009846398	526391031	/nfs/dbraw/zinc/39/10/31/526391031.db2.gz	ZIZMDLFZECIGBZ-HGFVNXKRSA-N	-1	2	483.546	4.746	50	30		JJEALM
COc1ccc(OC)c([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000008741078	554643517	/nfs/dbraw/zinc/64/35/17/554643517.db2.gz	YMEFUYHMYUWAIG-BVYAJCBJSA-N	-1	2	485.492	4.585	50	30	biogenic	JJEALM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000020065647	555625144	/nfs/dbraw/zinc/62/51/44/555625144.db2.gz	HRRMYORVCJXNRE-RLMNYEENSA-N	-1	2	455.466	4.576	50	30		JJEALM
O=C([N-]C(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F	ZINC000095537670	569725996	/nfs/dbraw/zinc/72/59/96/569725996.db2.gz	YFYMZKJZQDWXCW-UHFFFAOYSA-N	-1	2	451.207	4.881	50	30		JJEALM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000009349970	525383841	/nfs/dbraw/zinc/38/38/41/525383841.db2.gz	KBHPCZPQCVCBDW-KELGMEHMSA-N	-1	2	485.492	4.585	50	30		JJEALM
COc1ccccc1[C@@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000100289477	569756833	/nfs/dbraw/zinc/75/68/33/569756833.db2.gz	DYRMXVVECGKZQN-DKUDOZJNSA-N	-1	2	455.466	4.576	50	30		JJEALM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000009349968	525212832	/nfs/dbraw/zinc/21/28/32/525212832.db2.gz	KBHPCZPQCVCBDW-HUOKKGDHSA-N	-1	2	485.492	4.585	50	30		JJEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1	ZINC000009851327	523471771	/nfs/dbraw/zinc/47/17/71/523471771.db2.gz	RCONVWIKVIMSNT-ZLWNKQBNSA-N	-1	2	495.582	4.615	50	30		JJEALM
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1	ZINC000009851327	523471777	/nfs/dbraw/zinc/47/17/77/523471777.db2.gz	RCONVWIKVIMSNT-ZLWNKQBNSA-N	-1	2	495.582	4.615	50	30		JJEALM
CN(CCN(C)/N=C/c1cc(Cl)cc(Cl)c1O)/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000009659874	555363741	/nfs/dbraw/zinc/36/37/41/555363741.db2.gz	IIDGJHNKBHHEFQ-WDBPGAOMSA-N	-1	2	464.180	4.943	50	30		JJEALM
COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000020083806	555631317	/nfs/dbraw/zinc/63/13/17/555631317.db2.gz	AQXNVPBAXFWZKU-GQAFRRMJSA-N	-1	2	455.466	4.576	50	30		JJEALM
CCc1cccc2c(C(=O)C(C#N)=C([O-])c3ccc(NS(=O)(=O)c4cccs4)cc3)c[nH]c21	ZINC000103780582	569838032	/nfs/dbraw/zinc/83/80/32/569838032.db2.gz	HZJOLQOXPWLDQH-LJQANCHMSA-N	-1	2	477.567	4.798	50	30		JJEALM
O=C([O-])c1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1	ZINC000009846397	526390573	/nfs/dbraw/zinc/39/05/73/526390573.db2.gz	ZIZMDLFZECIGBZ-YXKKDJNZSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1	ZINC000009846397	526390581	/nfs/dbraw/zinc/39/05/81/526390581.db2.gz	ZIZMDLFZECIGBZ-YXKKDJNZSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846361	527144801	/nfs/dbraw/zinc/14/48/01/527144801.db2.gz	DPSPTRFYGYMTFD-GDHFJQHYSA-N	-1	2	487.581	4.978	50	30		JJEALM
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846361	527144805	/nfs/dbraw/zinc/14/48/05/527144805.db2.gz	DPSPTRFYGYMTFD-GDHFJQHYSA-N	-1	2	487.581	4.978	50	30		JJEALM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000019866191	555521323	/nfs/dbraw/zinc/52/13/23/555521323.db2.gz	DBQPLZZVZIOYBC-BVYAJCBJSA-N	-1	2	485.492	4.585	50	30	biogenic	JJEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1	ZINC000009851324	523468812	/nfs/dbraw/zinc/46/88/12/523468812.db2.gz	RCONVWIKVIMSNT-FDHBPBSMSA-N	-1	2	495.582	4.615	50	30		JJEALM
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1	ZINC000009851324	523468825	/nfs/dbraw/zinc/46/88/25/523468825.db2.gz	RCONVWIKVIMSNT-FDHBPBSMSA-N	-1	2	495.582	4.615	50	30		JJEALM
COc1ccccc1[C@@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000020130126	555655901	/nfs/dbraw/zinc/65/59/01/555655901.db2.gz	KGFDSNGAZRFJLW-IGEHLPAGSA-N	-1	2	455.466	4.576	50	30		JJEALM
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)n1	ZINC000001048560	194009367	/nfs/dbraw/zinc/00/93/67/194009367.db2.gz	IJCLQWODFQUARZ-LSHDLFTRSA-N	-1	2	451.335	4.657	50	30		JJEALM
COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000096451892	130083742	/nfs/dbraw/zinc/08/37/42/130083742.db2.gz	QGPHQUZJGHXAPR-XIQMRYHBSA-N	-1	2	455.466	4.576	50	30		JJEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1	ZINC000009846441	523470292	/nfs/dbraw/zinc/47/02/92/523470292.db2.gz	VFSPNKPOYKIBOP-UGSMRDLSSA-N	-1	2	489.553	4.554	50	30		JJEALM
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1	ZINC000009846441	523470321	/nfs/dbraw/zinc/47/03/21/523470321.db2.gz	VFSPNKPOYKIBOP-UGSMRDLSSA-N	-1	2	489.553	4.554	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1	ZINC000013879940	555638450	/nfs/dbraw/zinc/63/84/50/555638450.db2.gz	PDFVWFXFHNCIII-UBUZMBAGSA-N	-1	2	477.517	4.684	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1	ZINC000013879940	555638453	/nfs/dbraw/zinc/63/84/53/555638453.db2.gz	PDFVWFXFHNCIII-UBUZMBAGSA-N	-1	2	477.517	4.684	50	30		JJEALM
CCc1cccc2c(C(=O)C(C#N)=C([O-])c3ccc(NS(=O)(=O)c4cccs4)cc3)c[nH]c21	ZINC000103780576	569838115	/nfs/dbraw/zinc/83/81/15/569838115.db2.gz	HZJOLQOXPWLDQH-IBGZPJMESA-N	-1	2	477.567	4.798	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1	ZINC000009851023	526374864	/nfs/dbraw/zinc/37/48/64/526374864.db2.gz	WNZQMZJMWDFTFV-HGFVNXKRSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1	ZINC000009851023	526374874	/nfs/dbraw/zinc/37/48/74/526374874.db2.gz	WNZQMZJMWDFTFV-HGFVNXKRSA-N	-1	2	483.546	4.746	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1	ZINC000009849945	526375249	/nfs/dbraw/zinc/37/52/49/526375249.db2.gz	YHZGUVJAVSEACJ-DSWYMIRZSA-N	-1	2	491.544	4.727	50	30		JJEALM
O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1	ZINC000009849945	526375261	/nfs/dbraw/zinc/37/52/61/526375261.db2.gz	YHZGUVJAVSEACJ-DSWYMIRZSA-N	-1	2	491.544	4.727	50	30		JJEALM
COc1ccccc1[C@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000100289475	569756799	/nfs/dbraw/zinc/75/67/99/569756799.db2.gz	DYRMXVVECGKZQN-ZXYASIKESA-N	-1	2	455.466	4.576	50	30		JJEALM
O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846362	527185980	/nfs/dbraw/zinc/18/59/80/527185980.db2.gz	DPSPTRFYGYMTFD-JIDDHEAESA-N	-1	2	487.581	4.978	50	30		JJEALM
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846362	527185987	/nfs/dbraw/zinc/18/59/87/527185987.db2.gz	DPSPTRFYGYMTFD-JIDDHEAESA-N	-1	2	487.581	4.978	50	30		JJEALM
COc1ccc(OC)c([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000008741077	554643458	/nfs/dbraw/zinc/64/34/58/554643458.db2.gz	YMEFUYHMYUWAIG-CVJKAFSHSA-N	-1	2	485.492	4.585	50	30	biogenic	JJEALM
COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c1	ZINC000020083802	555631195	/nfs/dbraw/zinc/63/11/95/555631195.db2.gz	AQXNVPBAXFWZKU-JELBAWGMSA-N	-1	2	455.466	4.576	50	30		JJEALM