smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000001162583	568775586	/nfs/dbraw/zinc/77/55/86/568775586.db2.gz	SVQMHNONOBTIGG-UHFFFAOYSA-N	-1	0	403.391	0.913	50	10		HCCARM
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1	ZINC000002145136	569289400	/nfs/dbraw/zinc/28/94/00/569289400.db2.gz	UOPYQTDFDHPPFX-UHFFFAOYSA-N	-1	0	419.440	0.686	50	10		HCCARM
CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)[N-]C(=O)NC1=O)OCO2	ZINC000002381589	569391034	/nfs/dbraw/zinc/39/10/34/569391034.db2.gz	UDMCBZSWIQMBOA-UHFFFAOYSA-N	-1	0	420.447	0.992	50	10		HCCARM
CC(=O)N1CCN(CCNC=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)CC1	ZINC000002591075	534788898	/nfs/dbraw/zinc/78/88/98/534788898.db2.gz	SAJFDIKLMXIWCK-FOWTUZBSSA-N	-1	0	419.482	0.211	50	10		HCCARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC[C@@H]3CCCO3)C2=O)cc1OC	ZINC000005703482	560799349	/nfs/dbraw/zinc/79/93/49/560799349.db2.gz	YEDWGNBVTLBRSG-YEQVNJDRSA-N	-1	0	403.435	0.977	50	10		HCCARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC[C@H]3CCCO3)C2=O)cc1OC	ZINC000005703488	560799354	/nfs/dbraw/zinc/79/93/54/560799354.db2.gz	YEDWGNBVTLBRSG-FQZGENGWSA-N	-1	0	403.435	0.977	50	10		HCCARM
CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	ZINC000005867615	568826983	/nfs/dbraw/zinc/82/69/83/568826983.db2.gz	KHHBGZHENGXACM-LFIBNONCSA-N	-1	0	410.430	0.982	50	10		HCCARM
Cc1ccc(S(=O)(=O)c2ccc(NNC=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1	ZINC000006561605	569066126	/nfs/dbraw/zinc/06/61/26/569066126.db2.gz	VORTZHAOXCFACR-UHFFFAOYSA-N	-1	0	400.416	0.994	50	10		HCCARM
CN1C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(=O)N(C)C1=O	ZINC000009126915	571226730	/nfs/dbraw/zinc/22/67/30/571226730.db2.gz	PSVFTGZIANEBOK-UHFFFAOYSA-N	-1	0	416.419	0.624	50	10		HCCARM
COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\NN3CCOCC3)C2=O)cc1OC	ZINC000009358539	571251368	/nfs/dbraw/zinc/25/13/68/571251368.db2.gz	DMAPVBGIVIBPHQ-WYMLVPIESA-N	-1	0	404.423	0.045	50	10		HCCARM
NC(=O)CN1c2ccccc2/C(=C2/SC(=S)N(CCCC(=O)[O-])C2=O)C1=O	ZINC000013403790	569413457	/nfs/dbraw/zinc/41/34/57/569413457.db2.gz	SILHPMXJQCPTBA-YPKPFQOOSA-N	-1	0	405.457	0.955	50	10		HCCARM
Cc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)no1	ZINC000017025691	558812025	/nfs/dbraw/zinc/81/20/25/558812025.db2.gz	CVNDPROBVCUPAC-UHFFFAOYSA-N	-1	0	407.433	0.611	50	10		HCCARM
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000017174257	558824774	/nfs/dbraw/zinc/82/47/74/558824774.db2.gz	ZPSNNQDIMNTLSB-UHFFFAOYSA-N	-1	0	409.474	0.771	50	10		HCCARM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCN1CCOCC1	ZINC000019360687	558876055	/nfs/dbraw/zinc/87/60/55/558876055.db2.gz	OYFMLCNJPFMNBH-KAMYIIQDSA-N	-1	0	423.267	0.838	50	10		HCCARM
CC(=O)N1CCN(CCNC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)CC1	ZINC000019361250	558876375	/nfs/dbraw/zinc/87/63/75/558876375.db2.gz	YVGFNJPJCJYIEE-GHRIWEEISA-N	-1	0	415.519	0.380	50	10		HCCARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)c1	ZINC000019950240	558314833	/nfs/dbraw/zinc/31/48/33/558314833.db2.gz	AARPKDZRYWGKSA-WYMLVPIESA-N	-1	0	404.423	0.092	50	10		HCCARM
COc1ccc(OC)c(N2C(=O)C(=CNCCN3CCOCC3)C(=O)[N-]C2=S)c1	ZINC000019998000	558317492	/nfs/dbraw/zinc/31/74/92/558317492.db2.gz	AQNIBGKXNULPGQ-WYMLVPIESA-N	-1	0	420.491	0.257	50	10		HCCARM
CCOc1ccc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)[N-]C2=S)cc1	ZINC000020025730	558322579	/nfs/dbraw/zinc/32/25/79/558322579.db2.gz	OPECBINTGNTFSH-DTQAZKPQSA-N	-1	0	404.492	0.639	50	10		HCCARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(C)C1=O)N(C)CC3)OCO2	ZINC000020113588	568589173	/nfs/dbraw/zinc/58/91/73/568589173.db2.gz	XIZYIZJPUAYNGH-VNKGSWCUSA-N	-1	0	402.407	0.135	50	10	biogenic	HCCARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(C)C1=O)N(C)CC3)OCO2	ZINC000020113591	568589228	/nfs/dbraw/zinc/58/92/28/568589228.db2.gz	XIZYIZJPUAYNGH-YTRUQHMWSA-N	-1	0	402.407	0.135	50	10	biogenic	HCCARM
Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1NC=C1C(=O)[N-]C(=O)N(C)C1=O	ZINC000020151856	568590697	/nfs/dbraw/zinc/59/06/97/568590697.db2.gz	QGHVAZHUWRXPOB-VQHVLOKHSA-N	-1	0	423.389	0.333	50	10		HCCARM
CCCCCCN1C(=O)C(=CN[C@@H](CCS(C)(=O)=O)C(=O)[O-])C(=O)NC1=S	ZINC000020463105	558373880	/nfs/dbraw/zinc/37/38/80/558373880.db2.gz	IGOUEDXQVBTQMR-IIANPFDCSA-N	-1	0	419.525	0.171	50	10		HCCARM
CCCCCCN1C(=O)C(=CN[C@H](CCS(C)(=O)=O)C(=O)[O-])C(=O)NC1=S	ZINC000020463109	558373836	/nfs/dbraw/zinc/37/38/36/558373836.db2.gz	IGOUEDXQVBTQMR-HCRIHEDKSA-N	-1	0	419.525	0.171	50	10		HCCARM
Nc1nonc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])CC1	ZINC000033014412	450583749	/nfs/dbraw/zinc/58/37/49/450583749.db2.gz	NJRNPEWUVZUQNQ-UHFFFAOYSA-N	-1	0	422.250	0.811	50	10		HCCARM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC1	ZINC000079486500	569432086	/nfs/dbraw/zinc/43/20/86/569432086.db2.gz	OHYLVNQWWXPSNA-UHFFFAOYSA-N	-1	0	407.492	0.911	50	10		HCCARM
CCOC(=O)c1cnc2c(N=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[n-]n2c1N	ZINC000097944948	559124596	/nfs/dbraw/zinc/12/45/96/559124596.db2.gz	HZKHSZNLENQIFM-FMQUCBEESA-N	-1	0	405.396	0.844	50	10		HCCARM
CS(=O)(=O)CC[C@H](NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-]	ZINC000102501438	560812499	/nfs/dbraw/zinc/81/24/99/560812499.db2.gz	ZNRQPEPPEXKKBY-KGTBHZDVSA-N	-1	0	413.383	0.610	50	10		HCCARM
CCCCCCN1C(=O)C(=CN[C@@H](CCS(C)(=O)=O)C(=O)[O-])C(=O)NC1=S	ZINC000103019510	560836794	/nfs/dbraw/zinc/83/67/94/560836794.db2.gz	IGOUEDXQVBTQMR-WEHUKYGOSA-N	-1	0	419.525	0.583	50	10		HCCARM
CCCCCCN1C(=O)C(=CN[C@H](CCS(C)(=O)=O)C(=O)[O-])C(=O)NC1=S	ZINC000103019511	560836769	/nfs/dbraw/zinc/83/67/69/560836769.db2.gz	IGOUEDXQVBTQMR-NLYDNYMLSA-N	-1	0	419.525	0.583	50	10		HCCARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(C)C1=O)N(C)CC3)OCO2	ZINC000104153116	560848478	/nfs/dbraw/zinc/84/84/78/560848478.db2.gz	XIZYIZJPUAYNGH-RDQDRAATSA-N	-1	0	402.407	0.975	50	10		HCCARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(C)C1=O)N(C)CC3)OCO2	ZINC000104153121	560848655	/nfs/dbraw/zinc/84/86/55/560848655.db2.gz	XIZYIZJPUAYNGH-SEVUFMINSA-N	-1	0	402.407	0.975	50	10		HCCARM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4ccc(O)cc4O)[C@H]3C2=O)c1	ZINC000106937956	526390829	/nfs/dbraw/zinc/39/08/29/526390829.db2.gz	UGVOSROMMQJALH-YHUYYLMFSA-N	-1	0	412.354	0.699	50	10		HCCARM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccc(O)cc4O)[C@H]3C2=O)c1	ZINC000106937958	560894835	/nfs/dbraw/zinc/89/48/35/560894835.db2.gz	UGVOSROMMQJALH-CAOSSQGBSA-N	-1	0	412.354	0.699	50	10		HCCARM
O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](c4ccc(O)cc4O)[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)c1	ZINC000226985501	569039929	/nfs/dbraw/zinc/03/99/29/569039929.db2.gz	UGVOSROMMQJALH-FXUDXRNXSA-N	-1	0	412.354	0.699	50	10		HCCARM
CCOC(=O)c1cnc2c(N=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[n-]n2c1N	ZINC000252610226	569298143	/nfs/dbraw/zinc/29/81/43/569298143.db2.gz	HZKHSZNLENQIFM-UHFFFAOYSA-N	-1	0	405.396	0.844	50	10		HCCARM
Cc1c2c(cc(=O)n1CCN1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000669458774	568914512	/nfs/dbraw/zinc/91/45/12/568914512.db2.gz	FNLICUWTNXMWPL-UHFFFAOYSA-O	-1	0	412.495	0.796	50	10		HCCARM
CCc1c2c(cc(=O)n1N1CCN(C)CC1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000669638589	569056512	/nfs/dbraw/zinc/05/65/12/569056512.db2.gz	NZTATZGYYCOWNR-UHFFFAOYSA-O	-1	0	411.511	0.601	50	10		HCCARM