smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O	ZINC000038170493	519125785	/nfs/dbraw/zinc/12/57/85/519125785.db2.gz	NUKYJIKCMGNHRX-PDGQHHTCSA-N	-1	0	436.533	4.808	10	30		IJEERM
O=S(=O)(C(N=Nc1ccc(Br)cc1)=C([O-])c1cccs1)c1ccccc1	ZINC000004712310	556007288	/nfs/dbraw/zinc/00/72/88/556007288.db2.gz	WLRSSXQTQRTADL-UZYVYHOESA-N	-1	0	449.351	4.593	10	30		IJEERM
COc1cc(/C=C\C(=O)c2cc(Cl)cc(Br)c2[O-])cc(OC)c1OC	ZINC000035302788	521982517	/nfs/dbraw/zinc/98/25/17/521982517.db2.gz	HNYMRQBWNRUCOR-PLNGDYQASA-N	-1	0	427.678	4.730	10	30		IJEERM
CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]	ZINC000095793760	520004761	/nfs/dbraw/zinc/00/47/61/520004761.db2.gz	BKHHWOXTKOCMTN-UHFFFAOYSA-N	-1	0	426.616	4.557	10	30		IJEERM
COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)[O-]	ZINC000031159012	521881137	/nfs/dbraw/zinc/88/11/37/521881137.db2.gz	NMZWNWHEKBSQRW-DKFQHHCZSA-N	-1	0	428.481	4.881	10	30	biogenic	IJEERM
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Br	ZINC000033391917	519015394	/nfs/dbraw/zinc/01/53/94/519015394.db2.gz	FJLCXQCBVUOSMC-PTNGSMBKSA-N	-1	0	427.254	4.521	10	30		IJEERM
CCOc1cc(Cl)c(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000059598519	520734890	/nfs/dbraw/zinc/73/48/90/520734890.db2.gz	YPUGYEKMGPAKJC-MBCVIIHWSA-N	-1	0	446.912	4.679	10	30		IJEERM
N#Cc1c(=O)[n-]nc(-c2ccc(Br)cc2)c1-c1ccc(Br)cc1	ZINC000017174698	563021505	/nfs/dbraw/zinc/02/15/05/563021505.db2.gz	NNTMDFBMVJEDKC-UHFFFAOYSA-N	-1	0	431.087	4.913	10	30		IJEERM
O=C([O-])/C=C1\S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O	ZINC000101379799	527548580	/nfs/dbraw/zinc/54/85/80/527548580.db2.gz	FSGMUPNEMYIEIF-USFSGSQCSA-N	-1	0	425.897	4.595	10	30		IJEERM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1ccc(F)cc1	ZINC000012532531	527339273	/nfs/dbraw/zinc/33/92/73/527339273.db2.gz	ZTUQRAZTVPTLDN-WSDLNYQXSA-N	-1	0	448.863	4.634	10	30		IJEERM
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000100296609	557256809	/nfs/dbraw/zinc/25/68/09/557256809.db2.gz	DLPPVOXNNQLABK-PIJRJAKLSA-N	-1	0	439.493	4.856	10	30		IJEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(OCc3ccc4ccccc4n3)c2)cc1	ZINC000000597231	562918548	/nfs/dbraw/zinc/91/85/48/562918548.db2.gz	RQFQHHZDINZMGC-UHFFFAOYSA-N	-1	0	432.501	4.816	10	30		IJEERM
COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(=O)c1cccs1	ZINC000009097116	562967032	/nfs/dbraw/zinc/96/70/32/562967032.db2.gz	CDKLQCPPFNJWII-SSDVNMTOSA-N	-1	0	430.869	4.774	10	30		IJEERM
Cc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])c1	ZINC000012652761	524153325	/nfs/dbraw/zinc/15/33/25/524153325.db2.gz	HOEXTPSJKHXBIA-LPYMAVHISA-N	-1	0	444.900	4.803	10	30		IJEERM
COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(=O)c1ccccc1F	ZINC000009097115	521994224	/nfs/dbraw/zinc/99/42/24/521994224.db2.gz	HIZKAMXEGAKRAZ-BRJLIKDPSA-N	-1	0	442.830	4.851	10	30		IJEERM
C[C@@H]([N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1	ZINC000100454215	557261833	/nfs/dbraw/zinc/26/18/33/557261833.db2.gz	VYYBPPBGOJQIGT-SSDOTTSWSA-N	-1	0	429.229	4.762	10	30		IJEERM
CC(=NN=C1S[C@@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000263631664	568737416	/nfs/dbraw/zinc/73/74/16/568737416.db2.gz	ZVWUJLFIMHZQIL-BSFBHTCNSA-N	-1	0	439.581	4.866	10	30		IJEERM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1Cl	ZINC000027497363	520899125	/nfs/dbraw/zinc/89/91/25/520899125.db2.gz	SNNZHRJNUJGDGJ-QJOMJCCJSA-N	-1	0	440.872	4.562	10	30		IJEERM
CC(=O)c1ccc(N=C2NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc1	ZINC000059186163	518299181	/nfs/dbraw/zinc/29/91/81/518299181.db2.gz	IHBNLHWZEKMEAU-NDENLUEZSA-N	-1	0	432.457	4.739	10	30		IJEERM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2C)c(C)c1	ZINC000012622076	525299096	/nfs/dbraw/zinc/29/90/96/525299096.db2.gz	RXBGGWUJGBXGST-OEAKJJBVSA-N	-1	0	438.509	4.767	10	30		IJEERM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1cccc(F)c1	ZINC000012529142	527339337	/nfs/dbraw/zinc/33/93/37/527339337.db2.gz	POSAWWIFLFXNBR-WSDLNYQXSA-N	-1	0	448.863	4.634	10	30		IJEERM
C[C@H]([N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1	ZINC000100454210	557261751	/nfs/dbraw/zinc/26/17/51/557261751.db2.gz	VYYBPPBGOJQIGT-ZETCQYMHSA-N	-1	0	429.229	4.762	10	30		IJEERM
Cc1cc2ccccn2c1C(=O)c1ccc(N=NCc2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000012600121	525657518	/nfs/dbraw/zinc/65/75/18/525657518.db2.gz	ROFRNQAKVQSCNE-AFUMVMLFSA-N	-1	0	442.431	4.531	10	30		IJEERM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000059198533	519124823	/nfs/dbraw/zinc/12/48/23/519124823.db2.gz	NSFZBVJQXXHNQI-LFIBNONCSA-N	-1	0	443.322	4.555	10	30		IJEERM
CC(=NN=C1S[C@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000263631665	568737365	/nfs/dbraw/zinc/73/73/65/568737365.db2.gz	ZVWUJLFIMHZQIL-GXYHREHHSA-N	-1	0	439.581	4.866	10	30		IJEERM