smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(c1ccccc1)c1nc2c(c(OCC(=O)[O-])n1)CN(Cc1ccccc1)CC2	ZINC000073698509	518818381	/nfs/dbraw/zinc/81/83/81/518818381.db2.gz	LVDJXAYBYVVBED-UHFFFAOYSA-N	-1	0	430.508	3.822	10	30		IHEERM
CCOc1cc(C=NNc2cccc(C(=O)[O-])c2)ccc1OCC(=O)N1CCCCC1	ZINC000005163288	562943864	/nfs/dbraw/zinc/94/38/64/562943864.db2.gz	ZMONBZDQTDCXJT-BUVRLJJBSA-N	-1	0	425.485	3.621	10	30		IHEERM
C=CCN1C(=O)N/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000034107862	518838358	/nfs/dbraw/zinc/83/83/58/518838358.db2.gz	QYSSBCZUUYLDHL-YVLHZVERSA-N	-1	0	442.855	3.705	10	30		IHEERM
Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)c1C	ZINC000008016361	562948783	/nfs/dbraw/zinc/94/87/83/562948783.db2.gz	VHTCWLXZAXZTTO-MDZDMXLPSA-N	-1	0	441.465	3.629	10	30	aggregator	IHEERM
O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1	ZINC000013139753	526377545	/nfs/dbraw/zinc/37/75/45/526377545.db2.gz	FKIZXQTYONDVEX-LKUDQCMESA-N	-1	0	432.457	3.755	10	30		IHEERM
O=C(N=S(=O)([O-])c1ccc(Br)cc1)Nc1ccc(Br)cc1	ZINC000026483650	563032333	/nfs/dbraw/zinc/03/23/33/563032333.db2.gz	DXDUEJUBODWWBG-UHFFFAOYSA-N	-1	0	434.109	3.926	10	30		IHEERM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1	ZINC000027497370	523164368	/nfs/dbraw/zinc/16/43/68/523164368.db2.gz	HXFQWFRNSWHLAN-NKFKGCMQSA-N	-1	0	436.453	3.918	10	30		IHEERM
CCN(CC)S(=O)(=O)c1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)cc2)c1	ZINC000006173356	562946412	/nfs/dbraw/zinc/94/64/12/562946412.db2.gz	RXHAWMBLEZDHBV-KGENOOAVSA-N	-1	0	445.570	3.529	10	30		IHEERM
[O-]c1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2	ZINC000013657730	526321910	/nfs/dbraw/zinc/32/19/10/526321910.db2.gz	TZDQUZYIATYIIL-PNZAFPDCSA-N	-1	0	445.180	3.680	10	30		IHEERM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2O)c([N+](=O)[O-])c1	ZINC000012563683	524644574	/nfs/dbraw/zinc/64/45/74/524644574.db2.gz	ABVIIWDJRSIBDC-FYJGNVAPSA-N	-1	0	442.453	3.556	10	30		IHEERM
[O-]c1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000012339764	556403383	/nfs/dbraw/zinc/40/33/83/556403383.db2.gz	TZDQUZYIATYIIL-GCVYWESOSA-N	-1	0	445.180	3.680	10	30		IHEERM
N#Cc1c(N)nc2sc(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)c(N)c2c1-c1ccccc1	ZINC000020530160	526527575	/nfs/dbraw/zinc/52/75/75/526527575.db2.gz	FYMPKZBHXPUAGD-UHFFFAOYSA-N	-1	0	445.460	3.655	10	30		IHEERM
N#Cc1ccc(NC(=O)c2cc(Br)ccc2[O-])c(I)c1	ZINC000048544547	569258064	/nfs/dbraw/zinc/25/80/64/569258064.db2.gz	QPAVYXXSHXJAHZ-UHFFFAOYSA-N	-1	0	443.038	3.883	10	30		IHEERM
O=[N+]([O-])c1ccc(N=NC2CCSC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000012581935	527360209	/nfs/dbraw/zinc/36/02/09/527360209.db2.gz	LJZFGWOFWZSCIJ-AQTBWJFISA-N	-1	0	426.907	3.954	10	30		IHEERM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(O)cc2)c([N+](=O)[O-])c1	ZINC000009613485	524645642	/nfs/dbraw/zinc/64/56/42/524645642.db2.gz	ZKWZTCBECCGUSO-FYJGNVAPSA-N	-1	0	442.453	3.556	10	30		IHEERM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1	ZINC000002736053	518322097	/nfs/dbraw/zinc/32/20/97/518322097.db2.gz	UMQIJFJRAKXADF-BOPFTXTBSA-N	-1	0	425.238	3.968	10	30		IHEERM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccn1	ZINC000009097232	524642292	/nfs/dbraw/zinc/64/22/92/524642292.db2.gz	KMFBLKGXHJOFLP-HYARGMPZSA-N	-1	0	441.469	3.635	10	30		IHEERM
COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)c(Br)cc1O	ZINC000013915249	521953169	/nfs/dbraw/zinc/95/31/69/521953169.db2.gz	KWMPPPHUFKOADI-VIZOYTHASA-N	-1	0	449.282	3.753	10	30		IHEERM
COc1cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c([N+](=O)[O-])cc1OC	ZINC000102644224	521951506	/nfs/dbraw/zinc/95/15/06/521951506.db2.gz	ZAYYQDUDONCHGU-ATSUYSPCSA-N	-1	0	443.437	3.544	10	30		IHEERM