smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1	ZINC000100846708	219108600	/nfs/dbraw/zinc/10/86/00/219108600.db2.gz	BTOPKTORHFWJAI-SSZFMOIBSA-N	-1	1	333.453	4.750	50	30		EJEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc2c(c1)Cc1ccccc1-2	ZINC000009340501	258003021	/nfs/dbraw/zinc/00/30/21/258003021.db2.gz	HYJUIVZOZPDYTP-FBHDLOMBSA-N	-1	1	326.351	4.580	50	30		EJEAMM
Cc1scc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)c1C	ZINC000180741529	564013556	/nfs/dbraw/zinc/01/35/56/564013556.db2.gz	JXPGVSNWMPICHB-LLVKDONJSA-N	-1	1	345.374	4.600	50	30		EJEAMM
Cc1ccnc(/N=C/c2cc(Br)c3ccccc3c2[O-])c1	ZINC000000499762	564018478	/nfs/dbraw/zinc/01/84/78/564018478.db2.gz	NWRQACQGPVHKBL-KEBDBYFISA-N	-1	1	341.208	4.762	50	30		EJEAMM
CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1	ZINC000004132703	210128108	/nfs/dbraw/zinc/12/81/08/210128108.db2.gz	KTLYJSQRMGFCJU-DJKKODMXSA-N	-1	1	348.786	4.708	50	30		EJEAMM
O=C1c2ccccc2N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)N1[O-]	ZINC000000374661	563841568	/nfs/dbraw/zinc/84/15/68/563841568.db2.gz	SJAKAIYFDMPRAR-QGZVFWFLSA-N	-1	1	340.766	4.556	50	30	aggregator	EJEAMM
O=C1c2ccccc2C(=O)C(C(c2ccccc2)c2ccccc2)=C1[O-]	ZINC000000402489	564075981	/nfs/dbraw/zinc/07/59/81/564075981.db2.gz	JGRAYGISABXFIP-UHFFFAOYSA-N	-1	1	340.378	4.710	50	30		EJEAMM
CC(=O)Oc1ccc2ccccc2c1C=Nc1cc(Cl)ccc1[O-]	ZINC000252616818	564122094	/nfs/dbraw/zinc/12/20/94/564122094.db2.gz	KGCGOEHJCJOOAW-UHFFFAOYSA-N	-1	1	339.778	4.875	50	30		EJEAMM
C=CCn1c2ccccc2nc1N=C(C)c1ccc(Cl)cc1[O-]	ZINC000252621503	564122887	/nfs/dbraw/zinc/12/28/87/564122887.db2.gz	MZZSVNBPNUJWEY-UHFFFAOYSA-N	-1	1	325.799	4.722	50	30		EJEAMM
CCCCC#Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000003997445	210096869	/nfs/dbraw/zinc/09/68/69/210096869.db2.gz	YQLBXQZOMOMJBQ-UHFFFAOYSA-N	-1	1	347.867	4.683	50	30		EJEAMM
O=C1c2ccccc2C(=O)C(CCCc2ccc(Cl)cc2)=C1[O-]	ZINC000005647198	563543708	/nfs/dbraw/zinc/54/37/08/563543708.db2.gz	NUIGGYAJMVTKPR-UHFFFAOYSA-N	-1	1	326.779	4.554	50	30		EJEAMM
CC(=O)c1ccc(N=Cc2cc(C)c(C)c(Br)c2[O-])cc1	ZINC000000225203	563988931	/nfs/dbraw/zinc/98/89/31/563988931.db2.gz	XURMVUZZPQRBJW-DJKKODMXSA-N	-1	1	346.224	4.725	50	30		EJEAMM
CCCCCCCc1c(C)nc(Nc2ccc(OC)cc2)[n-]c1=O	ZINC000098048798	563971759	/nfs/dbraw/zinc/97/17/59/563971759.db2.gz	XWIJMPOCKLFRRX-UHFFFAOYSA-N	-1	1	329.444	4.756	50	30		EJEAMM
COc1cc(Br)c([O-])c(/C=N/c2ccc(C)c(C)c2)c1	ZINC000100318564	563982534	/nfs/dbraw/zinc/98/25/34/563982534.db2.gz	WEWIABSQOBHPSC-GIJQJNRQSA-N	-1	1	334.213	4.531	50	30		EJEAMM
C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2cc3ccccc3cc2[O-])C1	ZINC000000173950	564081576	/nfs/dbraw/zinc/08/15/76/564081576.db2.gz	NBFSKQNISYOHDF-HNNXBMFYSA-N	-1	1	334.419	4.564	50	30		EJEAMM
CCc1ccc(O)c(/N=C/c2cc(C)c(C)c(Br)c2[O-])c1	ZINC000000225360	563988898	/nfs/dbraw/zinc/98/88/98/563988898.db2.gz	VPAJSFYLJLGEGZ-DJKKODMXSA-N	-1	1	348.240	4.790	50	30		EJEAMM
C/C(=N\[O-])C(C)(C)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000000157543	563248109	/nfs/dbraw/zinc/24/81/09/563248109.db2.gz	HQXJETGGFQKQPK-QPSGOUHRSA-N	-1	1	328.256	4.765	50	30		EJEAMM
Cc1cccc(/N=C/c2cc(Br)c3ccccc3c2[O-])n1	ZINC000000499401	564018413	/nfs/dbraw/zinc/01/84/13/564018413.db2.gz	WTAZTNKDUQMKRA-VXLYETTFSA-N	-1	1	341.208	4.762	50	30		EJEAMM
C=CCn1c2ccccc2nc1/N=C(\C)c1ccc(Cl)cc1[O-]	ZINC000004567320	210223644	/nfs/dbraw/zinc/22/36/44/210223644.db2.gz	MZZSVNBPNUJWEY-UDWIEESQSA-N	-1	1	325.799	4.722	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1cc(Cl)ccc1Cl	ZINC000019737334	212059142	/nfs/dbraw/zinc/05/91/42/212059142.db2.gz	HCUPGODPZSFEIH-QMMMGPOBSA-N	-1	1	330.240	4.573	50	30		EJEAMM
O=C1c2ccccc2N[C@H](c2ccc(-c3cccc(Cl)c3)o2)N1[O-]	ZINC000000374659	563841616	/nfs/dbraw/zinc/84/16/16/563841616.db2.gz	SJAKAIYFDMPRAR-KRWDZBQOSA-N	-1	1	340.766	4.556	50	30	aggregator	EJEAMM
Cc1scc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)c1C	ZINC000180741550	564013541	/nfs/dbraw/zinc/01/35/41/564013541.db2.gz	JXPGVSNWMPICHB-NSHDSACASA-N	-1	1	345.374	4.600	50	30		EJEAMM
Cc1ccc(C=NNc2ccc3c(Cl)cc(Cl)c([O-])c3n2)o1	ZINC000003909663	210092524	/nfs/dbraw/zinc/09/25/24/210092524.db2.gz	JIPSARVZASADMM-CNHKJKLMSA-N	-1	1	336.178	4.595	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccccc1-c1ccccc1	ZINC000000163586	258017153	/nfs/dbraw/zinc/01/71/53/258017153.db2.gz	OFSPLVTZEAJBQD-AWEZNQCLSA-N	-1	1	337.448	4.934	50	30		EJEAMM
Cc1cc(=O)n(-c2ccc(N=Cc3ccc(Cl)c(Cl)c3)cc2)[n-]1	ZINC000002160711	563424782	/nfs/dbraw/zinc/42/47/82/563424782.db2.gz	ANBVMEAYULRRDU-KEBDBYFISA-N	-1	1	346.217	4.857	50	30		EJEAMM
CCC(=O)C1=C([O-])[C@H](c2cccc(Oc3ccccc3)c2)CCC1=O	ZINC000013138868	563690938	/nfs/dbraw/zinc/69/09/38/563690938.db2.gz	GTCODNSYWCGIKU-KRWDZBQOSA-N	-1	1	336.387	4.717	50	30		EJEAMM
CCC(=O)C1=C([O-])CC[C@@H](c2cccc(Oc3ccccc3)c2)C1=O	ZINC000013138868	563690940	/nfs/dbraw/zinc/69/09/40/563690940.db2.gz	GTCODNSYWCGIKU-KRWDZBQOSA-N	-1	1	336.387	4.717	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccccc1-c1ccccc1	ZINC000000163588	564074494	/nfs/dbraw/zinc/07/44/94/564074494.db2.gz	OFSPLVTZEAJBQD-CQSZACIVSA-N	-1	1	337.448	4.934	50	30		EJEAMM
CCCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000100856329	219109322	/nfs/dbraw/zinc/10/93/22/219109322.db2.gz	AHKJWXZAVWNLNJ-SSZFMOIBSA-N	-1	1	349.521	4.915	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1cc(Cl)ccc1Cl	ZINC000019737333	212059533	/nfs/dbraw/zinc/05/95/33/212059533.db2.gz	HCUPGODPZSFEIH-MRVPVSSYSA-N	-1	1	330.240	4.573	50	30		EJEAMM
[O-]c1c(Cl)cc(C=NN=c2[nH]c3ccccc3s2)cc1Cl	ZINC000005046773	210374652	/nfs/dbraw/zinc/37/46/52/210374652.db2.gz	UKNRBTLCZIUIKV-REZTVBANSA-N	-1	1	338.219	4.755	50	30		EJEAMM
N#CC(=C([O-])c1cccc(-n2cccc2)c1)c1nc2ccccc2s1	ZINC000041502648	526509211	/nfs/dbraw/zinc/50/92/11/526509211.db2.gz	MEJYTQLRVWTAQJ-MRXNPFEDSA-N	-1	1	343.411	4.577	50	30		EJEAMM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1ccc2ccccc2[nH]1	ZINC000004678240	563963835	/nfs/dbraw/zinc/96/38/35/563963835.db2.gz	XEFHVLLTKLBEGD-DJKKODMXSA-N	-1	1	332.190	4.693	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(Cl)cc1Cl	ZINC000016769963	564074451	/nfs/dbraw/zinc/07/44/51/564074451.db2.gz	NWGWAKSYMREPCB-MRVPVSSYSA-N	-1	1	330.240	4.573	50	30		EJEAMM
CCC(=O)C1=C([O-])[C@@H](c2cccc(Oc3ccccc3)c2)CCC1=O	ZINC000013138867	563690906	/nfs/dbraw/zinc/69/09/06/563690906.db2.gz	GTCODNSYWCGIKU-QGZVFWFLSA-N	-1	1	336.387	4.717	50	30		EJEAMM
CCC(=O)C1=C([O-])CC[C@H](c2cccc(Oc3ccccc3)c2)C1=O	ZINC000013138867	563690908	/nfs/dbraw/zinc/69/09/08/563690908.db2.gz	GTCODNSYWCGIKU-QGZVFWFLSA-N	-1	1	336.387	4.717	50	30		EJEAMM
COc1cccc2cc(/C(=N/[O-])c3ccc(Cl)cc3Cl)oc21	ZINC000100316008	563992185	/nfs/dbraw/zinc/99/21/85/563992185.db2.gz	GATCDWPPDNMFIN-XDJHFCHBSA-N	-1	1	336.174	4.975	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(Cl)cc1Cl	ZINC000016769965	564074458	/nfs/dbraw/zinc/07/44/58/564074458.db2.gz	NWGWAKSYMREPCB-QMMMGPOBSA-N	-1	1	330.240	4.573	50	30		EJEAMM
C=CCc1cccc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)c1[O-]	ZINC000000064190	209397119	/nfs/dbraw/zinc/39/71/19/209397119.db2.gz	WVOOSSNANDPDCQ-AEOXGOBCSA-N	-1	1	336.460	4.929	50	30		EJEAMM
Cc1ccc(O)c(/N=C/c2cc(C)c(C)c(Br)c2[O-])c1	ZINC000008556628	564165700	/nfs/dbraw/zinc/16/57/00/564165700.db2.gz	UNUYWNOALOLSFY-QGMBQPNBSA-N	-1	1	334.213	4.536	50	30		EJEAMM
O=C1C(=O)C(c2ccc(-c3ccccc3)cc2)=C([O-])c2ccccc21	ZINC000000290945	209520619	/nfs/dbraw/zinc/52/06/19/209520619.db2.gz	IHFLHZSBCRNHGG-UHFFFAOYSA-N	-1	1	326.351	4.702	50	30		EJEAMM
O=[N+]([O-])c1ccc2c(C=Nc3cccc(Cl)c3)c([O-])ccc2c1	ZINC000252632781	564124124	/nfs/dbraw/zinc/12/41/24/564124124.db2.gz	VWRWBGLFKHIKNU-UHFFFAOYSA-N	-1	1	326.739	4.858	50	30		EJEAMM
O=[N+]([O-])c1ccc2c(/C=N/c3cccc(Cl)c3)c([O-])ccc2c1	ZINC000103760938	219324042	/nfs/dbraw/zinc/32/40/42/219324042.db2.gz	VWRWBGLFKHIKNU-VXLYETTFSA-N	-1	1	326.739	4.858	50	30		EJEAMM
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc([O-])cc1	ZINC000004539027	563760909	/nfs/dbraw/zinc/76/09/09/563760909.db2.gz	FNHVYURUALTEKK-OVCLIPMQSA-N	-1	1	330.383	4.867	50	30		EJEAMM
C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)n[n-]c1=S	ZINC000005831127	564070641	/nfs/dbraw/zinc/07/06/41/564070641.db2.gz	QEDDHWCZOMHEJN-UHFFFAOYSA-N	-1	1	348.475	4.867	50	30		EJEAMM
Cc1noc(C)c1CCC(=O)Nc1cc(Cl)c(Cl)cc1[O-]	ZINC000328592193	564136750	/nfs/dbraw/zinc/13/67/50/564136750.db2.gz	KZAUIQFJPFOITE-UHFFFAOYSA-N	-1	1	329.183	4.525	50	30		EJEAMM
N#CC(=C([O-])c1cccc(-n2cccc2)c1)c1nc2ccccc2s1	ZINC000041502644	564173966	/nfs/dbraw/zinc/17/39/66/564173966.db2.gz	MEJYTQLRVWTAQJ-INIZCTEOSA-N	-1	1	343.411	4.577	50	30		EJEAMM
CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000019809364	212071120	/nfs/dbraw/zinc/07/11/20/212071120.db2.gz	UEAHDUBSCAKXQU-DHDCSXOGSA-N	-1	1	332.808	4.774	50	30		EJEAMM
Cc1ccc(/N=C/c2cc(Br)c3ccccc3c2[O-])nc1	ZINC000013756636	563720977	/nfs/dbraw/zinc/72/09/77/563720977.db2.gz	VSMHLRBDVQYUND-KEBDBYFISA-N	-1	1	341.208	4.762	50	30		EJEAMM
C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)c2cc3ccccc3cc2[O-])C1	ZINC000000173946	564082497	/nfs/dbraw/zinc/08/24/97/564082497.db2.gz	NBFSKQNISYOHDF-OAHLLOKOSA-N	-1	1	334.419	4.564	50	30		EJEAMM
Cc1cc(Br)c(O)c(C=Nc2cc(Cl)ccc2[O-])c1	ZINC000252597055	564121111	/nfs/dbraw/zinc/12/11/11/564121111.db2.gz	COMOADLCDWOFKF-UHFFFAOYSA-N	-1	1	340.604	4.573	50	30		EJEAMM
CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000004132704	210127896	/nfs/dbraw/zinc/12/78/96/210127896.db2.gz	FRTXYXRGIDLZLN-DJKKODMXSA-N	-1	1	348.786	4.708	50	30		EJEAMM
C=CCc1cccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)c1[O-]	ZINC000000064193	209397363	/nfs/dbraw/zinc/39/73/63/209397363.db2.gz	WVOOSSNANDPDCQ-UMYHVIPVSA-N	-1	1	336.460	4.929	50	30		EJEAMM
O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccc([O-])cc1	ZINC000033558663	527655917	/nfs/dbraw/zinc/65/59/17/527655917.db2.gz	FNHVYURUALTEKK-NVNXTCNLSA-N	-1	1	330.383	4.867	50	30		EJEAMM
COc1cc(Cl)cc(/C=N\c2sc3c(c2C#N)CCCC3)c1[O-]	ZINC000015938608	563800355	/nfs/dbraw/zinc/80/03/55/563800355.db2.gz	TULZPOYSZDDDQQ-UKWGHVSLSA-N	-1	1	346.839	4.617	50	30		EJEAMM
O=C1c2ccccc2N[C@@H](c2ccc(-c3ccccc3Cl)o2)N1[O-]	ZINC000000373610	563841635	/nfs/dbraw/zinc/84/16/35/563841635.db2.gz	HXANJCRVWXWNML-QGZVFWFLSA-N	-1	1	340.766	4.556	50	30		EJEAMM
C=CCn1c(=S)[n-]nc1CSCc1ccc(Cl)cc1Cl	ZINC000005817016	564070623	/nfs/dbraw/zinc/07/06/23/564070623.db2.gz	IHIZOFJAGOODGI-UHFFFAOYSA-N	-1	1	346.308	4.867	50	30		EJEAMM
Cc1ccc2oc(-c3ccc(N=Cc4ccncc4)cc3[O-])nc2c1	ZINC000252605868	564121281	/nfs/dbraw/zinc/12/12/81/564121281.db2.gz	GNSNXJFAYDGSBU-UHFFFAOYSA-N	-1	1	329.359	4.654	50	30		EJEAMM
O=C1c2ccccc2N[C@H](c2ccc(-c3ccccc3Cl)o2)N1[O-]	ZINC000000373607	563841546	/nfs/dbraw/zinc/84/15/46/563841546.db2.gz	HXANJCRVWXWNML-KRWDZBQOSA-N	-1	1	340.766	4.556	50	30		EJEAMM
COc1ccc([O-])c(C(=O)/C=C/c2oc3ccccc3c2Cl)c1	ZINC000004771937	563973987	/nfs/dbraw/zinc/97/39/87/563973987.db2.gz	GEVNAILITVNQMW-CMDGGOBGSA-N	-1	1	328.751	4.697	50	30		EJEAMM
COc1ccc(-n2cccc2/C=N/c2ccc(Cl)cc2[O-])cc1	ZINC000095483085	563976980	/nfs/dbraw/zinc/97/69/80/563976980.db2.gz	YONGVPUNQZEESN-UDWIEESQSA-N	-1	1	326.783	4.596	50	30		EJEAMM
CCCCCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1OC	ZINC000004539029	564027166	/nfs/dbraw/zinc/02/71/66/564027166.db2.gz	OHIPEFSLMZCKGI-WUXMJOGZSA-N	-1	1	340.419	4.866	50	30		EJEAMM