smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	ZINC000000114636	374233619	/nfs/dbraw/zinc/23/36/19/374233619.db2.gz	LERBSTKHDLUSPN-UHFFFAOYSA-N	0	0	305.315	-0.535	50	10		DBCARN
COCCN1C(=O)[C@@H]2[C@H](c3ccccc3O)NN(C)[C@H]2C1=O	ZINC000101130263	374945522	/nfs/dbraw/zinc/94/55/22/374945522.db2.gz	VZZAEMZUBFUCHC-FRRDWIJNSA-N	0	0	305.334	-0.117	50	10		DBCARN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCO	ZINC000002745075	382632058	/nfs/dbraw/zinc/63/20/58/382632058.db2.gz	XGRYJZDLJLNFAC-UHFFFAOYSA-N	0	0	322.342	-0.019	50	10		DBCARN
COc1ccc(-n2nnnc2CNS(=O)(=O)N(C)C)cc1	ZINC000010594525	181674772	/nfs/dbraw/zinc/67/47/72/181674772.db2.gz	OLYAXEKCCDCBJW-UHFFFAOYSA-N	0	0	312.355	-0.433	50	10		DBCARN
CCCCN1C(=O)[N-]C(=O)C(=CNCCN2CC[NH2+]CC2)C1=O	ZINC000019359483	182118554	/nfs/dbraw/zinc/11/85/54/182118554.db2.gz	VGHGDZFMLHXUHN-QXMHVHEDSA-N	0	0	323.397	-0.756	50	10		DBCARN
CN1C(=O)C(=CNCCN2CCOCC2)C(=O)N(C)C1=S	ZINC000020025283	182180174	/nfs/dbraw/zinc/18/01/74/182180174.db2.gz	ZQLKSGRBTDFIOC-UHFFFAOYSA-N	0	0	312.395	-0.993	50	10		DBCARN
Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1ccccn1	ZINC000071805640	184847800	/nfs/dbraw/zinc/84/78/00/184847800.db2.gz	XRSISFIDOHWMSJ-UHFFFAOYSA-N	0	0	315.333	-0.442	50	10		DBCARN
CC[C@H](C)N1C(=O)/C(=C/NN2CCOCC2)C(=O)NC1=S	ZINC000006555289	280731980	/nfs/dbraw/zinc/73/19/80/280731980.db2.gz	VYSRZROOEYRJJH-WKMLFNHBSA-N	0	0	312.395	-0.251	50	10		DBCARN
C[C@@H](O)CNC(=O)NCc1ccc(N2CCNC(=O)C2)cc1	ZINC000047675150	411786731	/nfs/dbraw/zinc/78/67/31/411786731.db2.gz	XDQNVGKNJSIZGH-LLVKDONJSA-N	0	0	306.366	-0.197	50	10		DBCARN
COCCN1C(=O)C(=CNc2cnccn2)C(=O)NC1=S	ZINC000105404266	803805366	/nfs/dbraw/zinc/80/53/66/803805366.db2.gz	RJOMUSLGBQNBBN-SOFGYWHQSA-N	0	0	307.335	-0.338	50	10		DBCARN
CCN1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S	ZINC000019995566	182175467	/nfs/dbraw/zinc/17/54/67/182175467.db2.gz	KQLQHYGCWFEWJY-MDZDMXLPSA-N	0	0	312.395	-0.945	50	10		DBCARN
CN(C)/N=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H]1CO1	ZINC000100693284	193803055	/nfs/dbraw/zinc/80/30/55/193803055.db2.gz	ZAGBBAZLBVIKEV-VWUPPOFCSA-N	0	0	307.314	-0.607	50	10		DBCARN
Cn1c2ccc(C=C3C(=O)NC(=S)NC3=O)cc2n(C)c1=O	ZINC000000207727	392349902	/nfs/dbraw/zinc/34/99/02/392349902.db2.gz	IEMMGOSTRULSHH-UHFFFAOYSA-N	0	0	316.342	-0.209	50	10		DBCARN
COCCN1C(=O)[C@@H]2[C@H](c3ccccc3O)NN(C)[C@@H]2C1=O	ZINC000019171831	182106759	/nfs/dbraw/zinc/10/67/59/182106759.db2.gz	VZZAEMZUBFUCHC-AGIUHOORSA-N	0	0	305.334	-0.117	50	10		DBCARN
CN(C)c1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1	ZINC000040513979	183088984	/nfs/dbraw/zinc/08/89/84/183088984.db2.gz	VILSUXPAEGVYRE-UHFFFAOYSA-N	0	0	316.361	-0.071	50	10		DBCARN
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)NC1=S	ZINC000004723767	181142356	/nfs/dbraw/zinc/14/23/56/181142356.db2.gz	FCMVNMIXBYCWKF-UXBLZVDNSA-N	0	0	319.342	-0.193	50	10		DBCARN
O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=CNCCO	ZINC000101087612	193807346	/nfs/dbraw/zinc/80/73/46/193807346.db2.gz	KKAMQQZFYVMVML-FLIBITNWSA-N	0	0	305.359	-0.104	50	10		DBCARN
CCCCN1C(=O)[N-]C(=O)C(=CNN2CC[NH+](C)CC2)C1=O	ZINC000020288906	182203070	/nfs/dbraw/zinc/20/30/70/182203070.db2.gz	ITELGGRFLUILPW-ZHACJKMWSA-N	0	0	309.370	-0.295	50	10		DBCARN
CCCCN1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O	ZINC000100792733	379839063	/nfs/dbraw/zinc/83/90/63/379839063.db2.gz	WCABBVMPVWSIQK-VAWYXSNFSA-N	0	0	324.381	-0.329	50	10		DBCARN
CC(=O)N[C@H](C)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1	ZINC000072280053	191101731	/nfs/dbraw/zinc/10/17/31/191101731.db2.gz	GNVMGSZOQFRCQT-LLVKDONJSA-N	0	0	318.377	-0.236	50	10		DBCARN
COCCN1C(=O)[C@@H]2[C@@H](c3ccccc3O)NN(C)[C@@H]2C1=O	ZINC000019171828	182106859	/nfs/dbraw/zinc/10/68/59/182106859.db2.gz	VZZAEMZUBFUCHC-UPJWGTAASA-N	0	0	305.334	-0.117	50	10		DBCARN
CC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1	ZINC000072280052	191102158	/nfs/dbraw/zinc/10/21/58/191102158.db2.gz	GNVMGSZOQFRCQT-NSHDSACASA-N	0	0	318.377	-0.236	50	10		DBCARN
CCN1C(=O)C(=CNN2CCOCC2)C(=O)N(CC)C1=S	ZINC000005909183	181294838	/nfs/dbraw/zinc/29/48/38/181294838.db2.gz	UWYIRQCRCLKVPP-UHFFFAOYSA-N	0	0	312.395	-0.297	50	10		DBCARN
COc1ccc(N(CCC(N)=O)CC(=O)N2CCNC2=O)cc1	ZINC000012527550	377747248	/nfs/dbraw/zinc/74/72/48/377747248.db2.gz	OJWHHINCSQORRY-UHFFFAOYSA-N	0	0	320.349	-0.071	50	10		DBCARN
CC[C@@H](C)N1C(=O)/C(=C/NN2CCOCC2)C(=O)NC1=S	ZINC000006554853	280104040	/nfs/dbraw/zinc/10/40/40/280104040.db2.gz	VYSRZROOEYRJJH-NCXKZPMSSA-N	0	0	312.395	-0.251	50	10		DBCARN
O=C1[N-]C(=O)C(=CNCCNc2ccccc2[N+](=O)[O-])C(=O)N1	ZINC000025571512	374408909	/nfs/dbraw/zinc/40/89/09/374408909.db2.gz	AZFOQGPMIJANGE-UHFFFAOYSA-N	0	0	319.277	-0.154	50	10		DBCARN
COCCN1C(=O)[C@H]2[C@H](C1=O)N(C)N[C@@H]2c1ccccc1O	ZINC000102801866	375429168	/nfs/dbraw/zinc/42/91/68/375429168.db2.gz	VZZAEMZUBFUCHC-JHJVBQTASA-N	0	0	305.334	-0.117	50	10		DBCARN
C[NH+](C)CCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O	ZINC000002248617	382213311	/nfs/dbraw/zinc/21/33/11/382213311.db2.gz	FLGOZIPTMRHKHH-FLIBITNWSA-N	0	0	306.322	-0.107	50	10		DBCARN
O=C1NC(=S)NC(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000101082431	374886415	/nfs/dbraw/zinc/88/64/15/374886415.db2.gz	ZXMXHPKFBIFNQT-UHFFFAOYSA-N	0	0	305.315	-0.080	50	10		DBCARN
CCN1C(=O)C(=CNCCNC(C)=O)C(=O)N(CC)C1=S	ZINC000008484603	382660225	/nfs/dbraw/zinc/66/02/25/382660225.db2.gz	BQABNPNPJONIRW-UHFFFAOYSA-N	0	0	312.395	-0.409	50	10		DBCARN
CN1C(=O)C(=CNc2ncnc3nc[nH]c32)C(=O)N(C)C1=O	ZINC000005626182	277005994	/nfs/dbraw/zinc/00/59/94/277005994.db2.gz	YCKDDLBWZDSLPO-UHFFFAOYSA-N	0	0	301.266	-0.301	50	10	biogenic	DBCARN
CN1C(=O)C(=CNCCCn2ccnc2)C(=O)N(C)C1=S	ZINC000006553947	181354089	/nfs/dbraw/zinc/35/40/89/181354089.db2.gz	MQXRGSTYGSQGTL-UHFFFAOYSA-N	0	0	307.379	-0.038	50	10		DBCARN
C[C@H](O)CNC(=O)NCc1ccc(N2CCNC(=O)C2)cc1	ZINC000047675148	411787397	/nfs/dbraw/zinc/78/73/97/411787397.db2.gz	XDQNVGKNJSIZGH-NSHDSACASA-N	0	0	306.366	-0.197	50	10		DBCARN
CN1C(=O)C(=CNCCCN2CCCC2=O)C(=O)N(C)C1=O	ZINC000019832098	182154859	/nfs/dbraw/zinc/15/48/59/182154859.db2.gz	XFGBNRRLXNEDOW-UHFFFAOYSA-N	0	0	308.338	-0.477	50	10		DBCARN
O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCN1CCOCC1	ZINC000020330777	182208517	/nfs/dbraw/zinc/20/85/17/182208517.db2.gz	DSALUWLYJHWBLY-PKNBQFBNSA-N	0	0	324.406	-0.802	50	10		DBCARN
CN(C)/N=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H]1CO1	ZINC000100693287	193803327	/nfs/dbraw/zinc/80/33/27/193803327.db2.gz	ZAGBBAZLBVIKEV-BZSVUZHVSA-N	0	0	307.314	-0.607	50	10		DBCARN
CN(C)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1	ZINC000012562040	377882602	/nfs/dbraw/zinc/88/26/02/377882602.db2.gz	PJZMIQMLQXKJSH-UHFFFAOYSA-N	0	0	302.334	-0.081	50	10		DBCARN
O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=CNCCO	ZINC000005928719	181297351	/nfs/dbraw/zinc/29/73/51/181297351.db2.gz	KKAMQQZFYVMVML-DHZHZOJOSA-N	0	0	305.359	-0.104	50	10		DBCARN