smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(/C=C/[C@]1(C)[C@@H](C)C=CC(=O)[C@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000000835744	560178795	/nfs/dbraw/zinc/17/87/95/560178795.db2.gz	ZLAQYJKDQSZARB-OLWBNLDESA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL
CCCCc1ccc(C2=C([O-])C([O-])=C(c3ccc(CCCC)cc3)C(=O)C2=O)cc1	ZINC000001711805	557282258	/nfs/dbraw/zinc/28/22/58/557282258.db2.gz	CMAPBQSQMJIHSS-UHFFFAOYSA-N	-2	3	404.506	5.762	40	30		HKEBHL
[O-]c1ccc(-c2ccccc2)cc1/N=C/c1cc(Cl)cc(Br)c1[O-]	ZINC000003033549	568845345	/nfs/dbraw/zinc/84/53/45/568845345.db2.gz	JHAXGYHGTAFMGE-SSDVNMTOSA-N	-2	3	402.675	5.931	40	30		HKEBHL
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(-c3ccccc3)ccc2[O-])c1	ZINC000003033553	568845320	/nfs/dbraw/zinc/84/53/20/568845320.db2.gz	AVLMEOTVCUZYEP-SRZZPIQSSA-N	-2	3	413.227	5.186	40	30		HKEBHL
[O-]c1ccc2ccccc2c1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1	ZINC000003108865	568856170	/nfs/dbraw/zinc/85/61/70/568856170.db2.gz	SKAWOISMKYEQDZ-LGJNPRDNSA-N	-2	3	414.848	6.463	40	30		HKEBHL
CC(/C=C/[C@@]1(C)[C@H](C)C=CC(=O)[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000003945396	291283399	/nfs/dbraw/zinc/28/33/99/291283399.db2.gz	ZLAQYJKDQSZARB-FLDGXQSCSA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL
[O-]c1cc(Br)c(/N=C/c2cc(Cl)ccc2[O-])c(Br)c1	ZINC000006505449	569361926	/nfs/dbraw/zinc/36/19/26/569361926.db2.gz	PFKIHRMKKUZVCE-UBKPWBPPSA-N	-2	3	405.473	5.027	40	30		HKEBHL
[O-]c1ccc(-c2nc3cc(/N=C/c4ccccc4[O-])ccc3o2)cc1Br	ZINC000006528542	569361846	/nfs/dbraw/zinc/36/18/46/569361846.db2.gz	MFXRKGPABQLGDH-SSDVNMTOSA-N	-2	3	409.239	5.419	40	30		HKEBHL
[O-]c1ccc(Cl)cc1/C=N/c1cc(Br)c([O-])c(Br)c1	ZINC000008377091	569362220	/nfs/dbraw/zinc/36/22/20/569362220.db2.gz	SEHHIEQLDWIEDF-UBKPWBPPSA-N	-2	3	405.473	5.027	40	30		HKEBHL
CC(/C=C/[C@]1(C)[C@H](C)C=CC(=O)[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000013373374	560215333	/nfs/dbraw/zinc/21/53/33/560215333.db2.gz	ZLAQYJKDQSZARB-DLCMNRSOSA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL
CC(/C=C/[C@@]1(C)[C@@H](C)C(=O)C=C[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000013373375	560215325	/nfs/dbraw/zinc/21/53/25/560215325.db2.gz	ZLAQYJKDQSZARB-PUOCTXPVSA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL
CC(/C=C/[C@]1(C)[C@@H](C)C(=O)C=C[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000013373376	560806063	/nfs/dbraw/zinc/80/60/63/560806063.db2.gz	ZLAQYJKDQSZARB-FGSUCJDLSA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL
Cc1ccc2oc(-c3cc(/N=C/c4cc(Br)ccc4[O-])ccc3[O-])nc2c1	ZINC000013476650	560810995	/nfs/dbraw/zinc/81/09/95/560810995.db2.gz	ONUPZLOEMLFQPW-FOKLQQMPSA-N	-2	3	423.266	5.728	40	30		HKEBHL
CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(OC)c4[O-])ccc3[O-])nc2c1	ZINC000016162193	558774787	/nfs/dbraw/zinc/77/47/87/558774787.db2.gz	FPWMMTMMCDBFNV-ROTLSHHCSA-N	-2	3	422.868	5.881	40	30		HKEBHL
COc1cc(Cl)cc(/C=N\c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1[O-]	ZINC000016284179	558783502	/nfs/dbraw/zinc/78/35/02/558783502.db2.gz	QXIFNQZWRYEBFL-GATIEOLUSA-N	-2	3	422.868	5.935	40	30		HKEBHL
O=S(=O)([N-]c1ccc(Cl)cc1/C(=N/[O-])c1ccccc1)c1ccc(Cl)cc1	ZINC000016450754	558792411	/nfs/dbraw/zinc/79/24/11/558792411.db2.gz	KIRPBMNEJXKYST-ZBJSNUHESA-N	-2	3	421.305	5.021	40	30		HKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2c([O-])ccc3ccccc32)cc1	ZINC000016923187	558809319	/nfs/dbraw/zinc/80/93/19/558809319.db2.gz	GHOIBIHUGLCMII-XYGWBWBKSA-N	-2	3	416.502	5.405	40	30		HKEBHL
COc1ccc(/N=C\c2c3oc4cc(Cl)c([O-])c(Cl)c4c3ccc2[O-])cc1	ZINC000017949075	558828931	/nfs/dbraw/zinc/82/89/31/558828931.db2.gz	UWXKHLVNEQUSFY-AQHIEDMUSA-N	-2	3	402.233	6.063	40	30		HKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1ccccc1[O-])c1ccccc1	ZINC000018126119	558831593	/nfs/dbraw/zinc/83/15/93/558831593.db2.gz	AMDDEZSSUXJEKF-WSDLNYQXSA-N	-2	3	421.305	5.250	40	30		HKEBHL
O=C([O-])c1ccccc1/C(c1ccc([O-])c2ccccc12)=C1\C=CC(=O)c2ccccc21	ZINC000033687418	526395434	/nfs/dbraw/zinc/39/54/34/526395434.db2.gz	QXVXOZMPAHNCCW-VYIQYICTSA-N	-2	3	418.448	5.955	40	30		HKEBHL
Cc1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162483	568485991	/nfs/dbraw/zinc/48/59/91/568485991.db2.gz	IBYNKCAJVKVCKF-NGYBGAFCSA-N	-2	3	419.500	5.335	40	30		HKEBHL
Cc1cc(Cl)c([O-])c(/C=N/c2c(Br)cc([O-])cc2Br)c1	ZINC000038162487	568486046	/nfs/dbraw/zinc/48/60/46/568486046.db2.gz	DYSBJUQCZADAAN-NGYBGAFCSA-N	-2	3	419.500	5.335	40	30		HKEBHL
Cc1cc(Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182147	568486623	/nfs/dbraw/zinc/48/66/23/568486623.db2.gz	DVCIHIGLNBXXJZ-NGYBGAFCSA-N	-2	3	419.500	5.335	40	30		HKEBHL
O=C(c1ccccc1)c1ccc(/N=C/c2ccccc2[O-])c(/N=C/c2ccccc2[O-])c1	ZINC000068602862	558863868	/nfs/dbraw/zinc/86/38/68/558863868.db2.gz	OLZPXPOGHKUMDZ-POAOKBCDSA-N	-2	3	420.468	5.830	40	30		HKEBHL
COc1ccc(/N=C/c2c3oc4cc(Cl)c([O-])c(Cl)c4c3ccc2[O-])cc1	ZINC000100368263	559134564	/nfs/dbraw/zinc/13/45/64/559134564.db2.gz	UWXKHLVNEQUSFY-NUGSKGIGSA-N	-2	3	402.233	6.063	40	30		HKEBHL
C/C(=N\c1c([O-])ccc2ccccc21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370347	559134618	/nfs/dbraw/zinc/13/46/18/559134618.db2.gz	BYPIXHGNXBSPAO-OGLMXYFKSA-N	-2	3	420.468	5.696	40	30		HKEBHL
CCCCCCCCCCCCS(=O)(=O)[N-]c1cc(-c2ccccc2)ccc1[O-]	ZINC000100922124	559141783	/nfs/dbraw/zinc/14/17/83/559141783.db2.gz	MKSOYTLDCKKZOE-UHFFFAOYSA-N	-2	3	417.615	6.722	40	30		HKEBHL
CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(OC)c4[O-])ccc3[O-])nc2c1	ZINC000100929925	559141898	/nfs/dbraw/zinc/14/18/98/559141898.db2.gz	FPWMMTMMCDBFNV-BRJLIKDPSA-N	-2	3	422.868	5.881	40	30		HKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000104104011	559158050	/nfs/dbraw/zinc/15/80/50/559158050.db2.gz	GHOIBIHUGLCMII-PCLIKHOPSA-N	-2	3	416.502	5.405	40	30		HKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1ccccc1[O-])c1ccccc1	ZINC000104116030	559158188	/nfs/dbraw/zinc/15/81/88/559158188.db2.gz	AMDDEZSSUXJEKF-UUYOSTAYSA-N	-2	3	421.305	5.250	40	30		HKEBHL
CC(/C=C/[C@]1(C)[C@H](C)C=CC(=O)[C@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000253390658	560039649	/nfs/dbraw/zinc/03/96/49/560039649.db2.gz	ZLAQYJKDQSZARB-FUIYZSDZSA-N	-2	3	402.918	5.335	40	30	biogenic,in-vitro	HKEBHL