smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCc1cc(O)c2c(c1)C[C@H](O)c1c(O)c3c(cc1-2)C(=O)c1cc([O-])cc(O)c1C3=O	ZINC000013376478	560215577	/nfs/dbraw/zinc/21/55/77/560215577.db2.gz	UYRCIENQUKZJJU-IBGZPJMESA-N	-1	0	460.482	4.274	10	10	in-vitro	JICERM
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1	ZINC000033316243	521460024	/nfs/dbraw/zinc/46/00/24/521460024.db2.gz	GIOMCBIWAUOTJF-PDGQHHTCSA-N	-1	0	474.425	4.359	10	10		JICERM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)o1	ZINC000020352843	555780622	/nfs/dbraw/zinc/78/06/22/555780622.db2.gz	SQDMMJQZQTURJR-UNOMPAQXSA-N	-1	0	464.524	4.499	10	10		JICERM
CCCCCc1cc(O)c2c(c1)C[C@@H](O)c1c(O)c3c(cc1-2)C(=O)c1cc([O-])cc(O)c1C3=O	ZINC000013376477	560215580	/nfs/dbraw/zinc/21/55/80/560215580.db2.gz	UYRCIENQUKZJJU-LJQANCHMSA-N	-1	0	460.482	4.274	10	10	in-vitro	JICERM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	ZINC000033410937	523415811	/nfs/dbraw/zinc/41/58/11/523415811.db2.gz	PRJHTNAZIHZLKO-JYRVWZFOSA-N	-1	0	482.661	4.460	10	10		JICERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1	ZINC000033319966	524391965	/nfs/dbraw/zinc/39/19/65/524391965.db2.gz	XJFYTWNTCAMQPW-UNOMPAQXSA-N	-1	0	460.402	4.297	10	10		JICERM
O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1	ZINC000033301039	527364844	/nfs/dbraw/zinc/36/48/44/527364844.db2.gz	JCDGWXFVTONOKW-IWIPYMOSSA-N	-1	0	492.535	4.460	10	10		JICERM
Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000059087172	195387247	/nfs/dbraw/zinc/38/72/47/195387247.db2.gz	TUZHFBKVXLMVFF-UQQQWYQISA-N	-1	0	484.556	4.433	10	10		JICERM
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O	ZINC000059198526	195394811	/nfs/dbraw/zinc/39/48/11/195394811.db2.gz	HJAPCGKORQNTSV-WUXMJOGZSA-N	-1	0	467.728	4.488	10	10		JICERM
CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OCC	ZINC000033458374	520798453	/nfs/dbraw/zinc/79/84/53/520798453.db2.gz	SDSFXKRZXQANGK-VCHYOVAHSA-N	-1	0	486.908	4.185	10	10		JICERM
CCN1C(=O)/C(=C/C=C/C=C2\C=CN(CCCS(=O)(=O)[O-])c3ccccc32)SC1=S	ZINC000036294063	521509665	/nfs/dbraw/zinc/50/96/65/521509665.db2.gz	RNRVTQXYASAOGR-ORLDQZBHSA-N	-1	0	462.618	4.002	10	10		JICERM
COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1Cl	ZINC000033314415	521974628	/nfs/dbraw/zinc/97/46/28/521974628.db2.gz	MZLQPBGPFPEWMA-IDUWFGFVSA-N	-1	0	467.927	4.353	10	10		JICERM
O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl	ZINC000034107191	518202598	/nfs/dbraw/zinc/20/25/98/518202598.db2.gz	JBWXSRGHVMUZQI-VZUCSPMQSA-N	-1	0	457.067	4.126	10	10		JICERM
O=C([O-])CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)SC1=S	ZINC000002844751	527607596	/nfs/dbraw/zinc/60/75/96/527607596.db2.gz	WCRYAVDWVTWKPY-PXNMLYILSA-N	-1	0	482.352	4.453	10	10		JICERM
O=C([O-])CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S	ZINC000002277004	554129290	/nfs/dbraw/zinc/12/92/90/554129290.db2.gz	RXSFNMIIAHCXFZ-LDADJPATSA-N	-1	0	480.527	4.123	10	10		JICERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cccc(C)c1C)CN(Cc1ccccc1O)CC2	ZINC000019607638	556357259	/nfs/dbraw/zinc/35/72/59/556357259.db2.gz	DFBIOTQEXMEADO-UHFFFAOYSA-N	-1	0	486.615	4.216	10	10		JICERM
Cc1cccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1	ZINC000001126506	194036576	/nfs/dbraw/zinc/03/65/76/194036576.db2.gz	NOIZVDUABPXIIM-GZTJUZNOSA-N	-1	0	468.263	4.387	10	10		JICERM
CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000033295572	520798977	/nfs/dbraw/zinc/79/89/77/520798977.db2.gz	UQFDJRKYVULKEY-MFOYZWKCSA-N	-1	0	486.908	4.414	10	10		JICERM
CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	ZINC000033411681	520800244	/nfs/dbraw/zinc/80/02/44/520800244.db2.gz	OVDAHYASIHRGHV-BOPFTXTBSA-N	-1	0	472.881	4.187	10	10		JICERM
Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1C	ZINC000033438259	526152982	/nfs/dbraw/zinc/15/29/82/526152982.db2.gz	CONYCWGIAAZGJO-QGOAFFKASA-N	-1	0	484.350	4.409	10	10		JICERM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)o1	ZINC000020407215	526234425	/nfs/dbraw/zinc/23/44/25/526234425.db2.gz	OJAAGPQWRFJBEG-UNOMPAQXSA-N	-1	0	464.524	4.499	10	10		JICERM
Cc1nc2c(C(=O)N3CCc4ccccc4C3)c[n-]n2c(=O)c1Cc1ccc(F)cc1Cl	ZINC000020136962	555660984	/nfs/dbraw/zinc/66/09/84/555660984.db2.gz	WJWMDZNEEDXLMV-UHFFFAOYSA-N	-1	0	450.901	4.325	10	10		JICERM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1I	ZINC000033409286	523415934	/nfs/dbraw/zinc/41/59/34/523415934.db2.gz	QMAZDACSENDHLO-ZROIWOOFSA-N	-1	0	462.243	4.115	10	10		JICERM
O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21)Nc1ccccc1	ZINC000059336672	195397620	/nfs/dbraw/zinc/39/76/20/195397620.db2.gz	ADVYVLAVBRUMJW-HMAPJEAMSA-N	-1	0	482.471	4.086	10	10		JICERM
COc1cccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c1OCC(=O)[O-]	ZINC000020274607	525769275	/nfs/dbraw/zinc/76/92/75/525769275.db2.gz	HVQUPOCLUOAHJB-NVNXTCNLSA-N	-1	0	480.361	4.327	10	10		JICERM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1=O	ZINC000033366744	519348979	/nfs/dbraw/zinc/34/89/79/519348979.db2.gz	OYELAKCKFJSWAV-UFTLPMNOSA-N	-1	0	468.556	4.267	10	10		JICERM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I	ZINC000033317775	523416171	/nfs/dbraw/zinc/41/61/71/523416171.db2.gz	HELLXNIWKZSSNU-DHDCSXOGSA-N	-1	0	476.270	4.423	10	10		JICERM
CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC	ZINC000033409658	520800610	/nfs/dbraw/zinc/80/06/10/520800610.db2.gz	MPOAIJMAUQDJDP-UYRXBGFRSA-N	-1	0	480.517	4.441	10	10		JICERM
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	ZINC000001811562	194144962	/nfs/dbraw/zinc/14/49/62/194144962.db2.gz	PMOAWJRBTKDRMH-KWZJRMENSA-N	-1	0	464.546	4.262	10	10		JICERM
Cc1ccc(NC(=O)Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1	ZINC000059336675	195397840	/nfs/dbraw/zinc/39/78/40/195397840.db2.gz	HPZAZQUFOIPSMZ-UCQKPKSFSA-N	-1	0	496.498	4.394	10	10		JICERM
CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCOC2)c(=O)c1-c1ccc(Br)cc1	ZINC000094993428	521607883	/nfs/dbraw/zinc/60/78/83/521607883.db2.gz	QRXYUINPOJHTAB-UHFFFAOYSA-N	-1	0	488.334	4.285	10	10		JICERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O	ZINC000016194696	521960013	/nfs/dbraw/zinc/96/00/13/521960013.db2.gz	ZWFIMXWOBSEVGL-XFFZJAGNSA-N	-1	0	496.111	4.433	10	10		JICERM
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1ccc(OC(=O)c2cccs2)cc1	ZINC000012412750	520894666	/nfs/dbraw/zinc/89/46/66/520894666.db2.gz	RLNSMEANMSZBHF-UYRXBGFRSA-N	-1	0	468.512	4.020	10	10		JICERM
Cc1cccc(NC(=O)Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1	ZINC000059336677	195397846	/nfs/dbraw/zinc/39/78/46/195397846.db2.gz	VTEZQWIOGGWBFG-UCQKPKSFSA-N	-1	0	496.498	4.394	10	10		JICERM
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	ZINC000001811558	194144974	/nfs/dbraw/zinc/14/49/74/194144974.db2.gz	PMOAWJRBTKDRMH-FBKCMUNRSA-N	-1	0	464.546	4.262	10	10		JICERM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC(C)C	ZINC000059399112	195398883	/nfs/dbraw/zinc/39/88/83/195398883.db2.gz	ASQXBGSLDJXTNW-YBEGLDIGSA-N	-1	0	473.323	4.220	10	10		JICERM