smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[C@@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccc(Cl)cc1Cl	ZINC000071282757	569252533	/nfs/dbraw/zinc/25/25/33/569252533.db2.gz	WYPKLOJSPNXGAZ-SLSPDHCBSA-N	-2	3	420.256	2.506	50	30		HFEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036353261	518606239	/nfs/dbraw/zinc/60/62/39/518606239.db2.gz	BVUZTRJMSPLRAU-FQEVSTJZSA-N	-2	3	403.454	2.575	50	30		HFEAHL
O=C([O-])[C@H](NC(=O)Cc1ccc(/N=C/c2ccccc2[O-])cc1)[C@@H](O)c1ccccc1	ZINC000002105922	569283122	/nfs/dbraw/zinc/28/31/22/569283122.db2.gz	JYZFIZWUQUAQIB-RVZOMNRZSA-N	-2	3	418.449	2.988	50	30	biogenic	HFEAHL
CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(N(C)C)cc3)c(=O)[n-]c2=O)cc1	ZINC000008973781	571197476	/nfs/dbraw/zinc/19/74/76/571197476.db2.gz	DTBFBVIJEQUQIV-VGOFMYFVSA-N	-2	3	421.453	2.592	50	30		HFEAHL
O=C(C[C@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccc(Cl)cc1Cl	ZINC000071282756	569252453	/nfs/dbraw/zinc/25/24/53/569252453.db2.gz	WYPKLOJSPNXGAZ-SCDDIDHTSA-N	-2	3	420.256	2.506	50	30		HFEAHL
O=C(C=Cc1ccc2c(c1)OCO2)c1c(=O)[n-]c(=O)n(-c2ccc(Cl)cc2)c1[O-]	ZINC000009329969	571248630	/nfs/dbraw/zinc/24/86/30/571248630.db2.gz	FIROHXJZLNAKNH-LREOWRDNSA-N	-2	3	412.785	2.510	50	30		HFEAHL
CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(OC)cc3)c(=O)[n-]c2=O)cc1	ZINC000009332200	571248728	/nfs/dbraw/zinc/24/87/28/571248728.db2.gz	AVIVZFGBZNJMEL-AWNIVKPZSA-N	-2	3	408.410	2.535	50	30		HFEAHL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)cc1	ZINC000044922174	518477379	/nfs/dbraw/zinc/47/73/79/518477379.db2.gz	NUJFUZVWQMCETR-UHFFFAOYSA-N	-2	3	403.391	2.585	50	30		HFEAHL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cnc3ccc(F)cc3c2[O-])cc1	ZINC000044922174	518477387	/nfs/dbraw/zinc/47/73/87/518477387.db2.gz	NUJFUZVWQMCETR-UHFFFAOYSA-N	-2	3	403.391	2.585	50	30		HFEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cc(Br)ccc1[O-]	ZINC000013691580	558573409	/nfs/dbraw/zinc/57/34/09/558573409.db2.gz	UXNIFZYYFSJXBZ-ODCIPOBUSA-N	-2	3	412.247	2.577	50	30		HFEAHL
O=C([N-]c1nnc(S(=O)(=O)[N-]Cc2ccccc2)s1)c1cccc([N+](=O)[O-])c1	ZINC000020486106	568613216	/nfs/dbraw/zinc/61/32/16/568613216.db2.gz	DGUDHCCCKBBBAJ-UHFFFAOYSA-N	-2	3	419.444	2.561	50	30		HFEAHL
N#C[C@@H](C(=O)c1cc(Cl)[n-]c(=O)c1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000096006861	568683182	/nfs/dbraw/zinc/68/31/82/568683182.db2.gz	GFPWWTHBWZUIAH-JTQLQIEISA-N	-2	3	400.847	2.695	50	30		HFEAHL
O=C([O-])Cc1sc([N-]N=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc1O	ZINC000008671124	557799506	/nfs/dbraw/zinc/79/95/06/557799506.db2.gz	PFSZAHLIDIQZSD-BPGOPIFBSA-N	-2	3	422.806	2.904	50	30		HFEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036356829	518604364	/nfs/dbraw/zinc/60/43/64/518604364.db2.gz	QDPWZACGDYUIOP-LJQANCHMSA-N	-2	3	405.882	2.699	50	30		HFEAHL
COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2[O-])cc(OC)c1OC	ZINC000005795171	557674912	/nfs/dbraw/zinc/67/49/12/557674912.db2.gz	IJGIDLCNRUTABR-DJKKODMXSA-N	-2	3	402.432	2.927	50	30		HFEAHL
O=C([O-])Cc1sc([N-]N=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc1O	ZINC000006974394	557731726	/nfs/dbraw/zinc/73/17/26/557731726.db2.gz	QVZGLSDJZJKLCS-VXSOZLBZSA-N	-2	3	422.806	2.904	50	30		HFEAHL
Cc1ccc(-c2ccc(C=N[N-]c3nc(O)c(CC(=O)[O-])s3)o2)c([N+](=O)[O-])c1	ZINC000006797604	557721761	/nfs/dbraw/zinc/72/17/61/557721761.db2.gz	BTUHLHJLZWNEGL-PVJNQWLSSA-N	-2	3	402.388	2.559	50	30		HFEAHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)cc1F	ZINC000095995699	568678945	/nfs/dbraw/zinc/67/89/45/568678945.db2.gz	SROKJCSYQVBGPN-UHFFFAOYSA-N	-2	3	417.871	2.913	50	30		HFEAHL
COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012348595	568495516	/nfs/dbraw/zinc/49/55/16/568495516.db2.gz	NEWNVWSAHCOGOL-ZDUSSCGKSA-N	-2	3	400.391	2.938	50	30		HFEAHL
COc1cc(C=Nc2ccc([O-])cc2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O	ZINC000018128455	569047208	/nfs/dbraw/zinc/04/72/08/569047208.db2.gz	XKZHTSIJARHMQG-HSGPEQJXSA-N	-2	3	400.412	2.799	50	30		HFEAHL
C/C(=N\c1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101224	568596126	/nfs/dbraw/zinc/59/61/26/568596126.db2.gz	GBWYASJWRHAEDB-FBCYGCLPSA-N	-2	3	412.258	2.590	50	30		HFEAHL
COc1cc(C=Nc2ccc([O-])cc2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O	ZINC000012338814	569400419	/nfs/dbraw/zinc/40/04/19/569400419.db2.gz	XKZHTSIJARHMQG-OBLBUWMUSA-N	-2	3	400.412	2.799	50	30		HFEAHL
Cc1cc(=O)[n-]c(NN=Cc2cc(Br)cc(Br)c2[O-])n1	ZINC000004587464	557570058	/nfs/dbraw/zinc/57/00/58/557570058.db2.gz	WFHSYWMTQSPTEN-PJQLUOCWSA-N	-2	3	402.046	2.755	50	30		HFEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/CCCC(=O)[O-])c2ccccc2)c1	ZINC000017087321	558816207	/nfs/dbraw/zinc/81/62/07/558816207.db2.gz	RTLIVWXSQXMLIT-SILNSSARSA-N	-2	3	406.460	2.641	50	30		HFEAHL
COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)nc(OC)n1	ZINC000100006929	559128554	/nfs/dbraw/zinc/12/85/54/559128554.db2.gz	BEXBEHWFYHSVBE-UDWIEESQSA-N	-2	3	414.443	2.751	50	30		HFEAHL
N#C[C@H](C(=O)c1cc(Cl)[n-]c(=O)c1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000096006860	568683228	/nfs/dbraw/zinc/68/32/28/568683228.db2.gz	GFPWWTHBWZUIAH-SNVBAGLBSA-N	-2	3	400.847	2.695	50	30		HFEAHL
CCOc1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccc(OCC)cc3)c2[O-])cc1	ZINC000016976234	558810994	/nfs/dbraw/zinc/81/09/94/558810994.db2.gz	CGXKEEXEIAGQMA-VGOFMYFVSA-N	-2	3	422.437	2.925	50	30		HFEAHL
COc1cc(C=Nc2ccc([O-])cc2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O	ZINC000103653719	560843738	/nfs/dbraw/zinc/84/37/38/560843738.db2.gz	XKZHTSIJARHMQG-OVEPSTSESA-N	-2	3	400.412	2.799	50	30		HFEAHL
COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012348580	568495578	/nfs/dbraw/zinc/49/55/78/568495578.db2.gz	NEWNVWSAHCOGOL-CYBMUJFWSA-N	-2	3	400.391	2.938	50	30		HFEAHL
CCOc1cc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1[O-]	ZINC000006607493	569071667	/nfs/dbraw/zinc/07/16/67/569071667.db2.gz	RSHUQBPXAFXIEM-AWEZNQCLSA-N	-2	3	416.455	2.938	50	30		HFEAHL
COc1cc(C=Nc2ccc([O-])cc2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O	ZINC000103653723	560843713	/nfs/dbraw/zinc/84/37/13/560843713.db2.gz	XKZHTSIJARHMQG-UWSDUSPXSA-N	-2	3	400.412	2.799	50	30		HFEAHL
C=CCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[N-]C1=S	ZINC000022135337	558779180	/nfs/dbraw/zinc/77/91/80/558779180.db2.gz	CDEZJEZRTZTTAJ-UITAMQMPSA-N	-2	3	401.669	2.621	50	30		HFEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036353262	518603112	/nfs/dbraw/zinc/60/31/12/518603112.db2.gz	BVUZTRJMSPLRAU-HXUWFJFHSA-N	-2	3	403.454	2.575	50	30		HFEAHL
CCOc1cc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1[O-]	ZINC000006607490	569071681	/nfs/dbraw/zinc/07/16/81/569071681.db2.gz	RSHUQBPXAFXIEM-CQSZACIVSA-N	-2	3	416.455	2.938	50	30		HFEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036356828	518606215	/nfs/dbraw/zinc/60/62/15/518606215.db2.gz	QDPWZACGDYUIOP-IBGZPJMESA-N	-2	3	405.882	2.699	50	30		HFEAHL
O=C([O-])Cc1sc([N-]N=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc1O	ZINC000006974368	557731770	/nfs/dbraw/zinc/73/17/70/557731770.db2.gz	PFSZAHLIDIQZSD-VXSOZLBZSA-N	-2	3	422.806	2.904	50	30		HFEAHL
C=CCn1c(=O)c(C(=O)Nc2c([O-])c3ccccc3[nH]c2=O)c([O-])c2ccccc21	ZINC000005624825	560633662	/nfs/dbraw/zinc/63/36/62/560633662.db2.gz	IZORLYKFCIPJTI-UHFFFAOYSA-N	-2	3	403.394	2.693	50	30		HFEAHL
C=CCn1c([O-])c(C(=O)Nc2c([O-])c3ccccc3[nH]c2=O)c(=O)c2ccccc21	ZINC000005624825	560633664	/nfs/dbraw/zinc/63/36/64/560633664.db2.gz	IZORLYKFCIPJTI-UHFFFAOYSA-N	-2	3	403.394	2.693	50	30		HFEAHL