smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2cc3oc4ccccc4c4ccccc4oc3cc2C(=O)N1c1ccccc1[O-]	ZINC000002751358	568931767	/nfs/dbraw/zinc/93/17/67/568931767.db2.gz	CENFKXOLBWQXPP-UHFFFAOYSA-N	-1	3	421.408	5.963	40	5		HKBBHM
O=C([N-]c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1sc2ccccc2c1Cl	ZINC000005379517	560573623	/nfs/dbraw/zinc/57/36/23/560573623.db2.gz	BGVICUIRSDSPGR-UHFFFAOYSA-N	-1	3	401.658	6.022	40	5		HKBBHM
O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1sc2cc(Cl)ccc2c1Cl	ZINC000008377628	557784524	/nfs/dbraw/zinc/78/45/24/557784524.db2.gz	STOKGUCWIOXBHX-UHFFFAOYSA-N	-1	3	401.658	6.022	40	5		HKBBHM
O=c1[n-]c(-c2ccccc2)nc2cc([N+](=O)[O-])c(C(Cl)=Cc3ccccc3)cc12	ZINC000008655990	571098166	/nfs/dbraw/zinc/09/81/66/571098166.db2.gz	RXDOLZCKFNLTOY-WOJGMQOQSA-N	-1	3	403.825	5.648	40	5		HKBBHM
O=C([N-]c1ccc(Br)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl	ZINC000013477046	560811023	/nfs/dbraw/zinc/81/10/23/560811023.db2.gz	QHVLMKWGGTZODH-UHFFFAOYSA-N	-1	3	411.664	5.478	40	5		HKBBHM
COc1c(CC=C(C)C)c(=O)c2c([O-])c3cccc(O)c3n(C)c-2c1CC=C(C)C	ZINC000014780665	291293381	/nfs/dbraw/zinc/29/33/81/291293381.db2.gz	XCHVRLXEQIEULZ-UHFFFAOYSA-N	-1	3	407.510	5.129	40	5	biogenic,in-vitro	HKBBHM
COc1c(CC=C(C)C)c([O-])c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C	ZINC000014780665	291293382	/nfs/dbraw/zinc/29/33/82/291293382.db2.gz	XCHVRLXEQIEULZ-UHFFFAOYSA-N	-1	3	407.510	5.129	40	5	biogenic,in-vitro	HKBBHM
O=C([N-]c1nc2cc(Cl)ccc2s1)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000016430916	569050213	/nfs/dbraw/zinc/05/02/13/569050213.db2.gz	OJNSUPSQZXLOQU-UHFFFAOYSA-N	-1	3	424.290	5.978	40	5		HKBBHM
[O-]c1cccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)c1	ZINC000016526077	560860985	/nfs/dbraw/zinc/86/09/85/560860985.db2.gz	TTXAUVPZPZXLDT-RFBIWTDZSA-N	-1	3	420.493	6.801	40	5		HKBBHM
Cc1c(C(=O)[N-]c2cc(Cl)ccc2[N+](=O)[O-])sc2nc(-c3ccccc3)cn12	ZINC000016740412	569262104	/nfs/dbraw/zinc/26/21/04/569262104.db2.gz	LBOXMBNDQILCHY-UHFFFAOYSA-N	-1	3	412.858	5.185	40	5		HKBBHM
O=c1[n-]c(-c2ccccc2)nc2cc([N+](=O)[O-])c(C(Cl)=Cc3ccccc3)cc12	ZINC000016953224	558809779	/nfs/dbraw/zinc/80/97/79/558809779.db2.gz	RXDOLZCKFNLTOY-WQRHYEAKSA-N	-1	3	403.825	5.648	40	5		HKBBHM
Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)c2cccc3c(Cl)cccc23)c1C	ZINC000017089715	569274380	/nfs/dbraw/zinc/27/43/80/569274380.db2.gz	GFVFAARXFHRBIB-UHFFFAOYSA-N	-1	3	413.886	5.145	40	5		HKBBHM
O=C(NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-])c1cccc2c(Cl)cccc12	ZINC000017092084	569274041	/nfs/dbraw/zinc/27/40/41/569274041.db2.gz	YQBGEOUXYGLODZ-UHFFFAOYSA-N	-1	3	420.277	5.182	40	5		HKBBHM
O=C([N-]c1nc2c(cccc2Cl)s1)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000021595667	568722408	/nfs/dbraw/zinc/72/24/08/568722408.db2.gz	SPHPZFNJXAYCDG-UHFFFAOYSA-N	-1	3	424.290	5.978	40	5		HKBBHM
O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000021596049	568467824	/nfs/dbraw/zinc/46/78/24/568467824.db2.gz	IPVMPQXFGDBRPS-UHFFFAOYSA-N	-1	3	412.210	5.277	40	5		HKBBHM
Cc1ccc(-c2ccc(C(=O)NC(=S)[N-]c3c(C)c(C)ccc3[N+](=O)[O-])o2)cc1C	ZINC000033630988	569350768	/nfs/dbraw/zinc/35/07/68/569350768.db2.gz	VYLKEHYMDSPYKK-UHFFFAOYSA-N	-1	3	423.494	5.215	40	5		HKBBHM
Cc1ccc2c(Cl)c(C(=O)[N-]c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1	ZINC000039763850	571134269	/nfs/dbraw/zinc/13/42/69/571134269.db2.gz	HRLQAXWTRZKARR-UHFFFAOYSA-N	-1	3	414.830	5.074	40	5		HKBBHM
Cc1ccc2nc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)sc2c1	ZINC000057315774	568826348	/nfs/dbraw/zinc/82/63/48/568826348.db2.gz	WGMOOTFAVWREGZ-UHFFFAOYSA-N	-1	3	403.872	5.633	40	5		HKBBHM
O=C([N-]c1cc(Cl)ccc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000057316091	568826450	/nfs/dbraw/zinc/82/64/50/568826450.db2.gz	FQGXDVCIRFMXLS-UHFFFAOYSA-N	-1	3	401.658	6.022	40	5		HKBBHM
O=C([N-]c1nc2ccc(F)cc2s1)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000059294635	568950225	/nfs/dbraw/zinc/95/02/25/568950225.db2.gz	IPPOZNOMSXXUJN-UHFFFAOYSA-N	-1	3	407.835	5.464	40	5		HKBBHM
CC(C)(C)c1ccc(-c2nnc([N-]C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1	ZINC000059475011	568955747	/nfs/dbraw/zinc/95/57/47/568955747.db2.gz	YEBQNUAWAULWAX-UHFFFAOYSA-N	-1	3	416.890	5.317	40	5		HKBBHM
O=c1[n-]c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sc3c(c21)CCCCC3	ZINC000408994054	558852709	/nfs/dbraw/zinc/85/27/09/558852709.db2.gz	YEHJKIUUMPRYNK-UHFFFAOYSA-N	-1	3	420.288	5.004	40	5		HKBBHM