smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C(O)=C(C#N)c1nc2ccccc2s1	ZINC000005669510	170126005	/nfs/dbraw/zinc/12/60/05/170126005.db2.gz	YCKGQZLABYHCNU-SSDOTTSWSA-N	0	2	260.274	1.646	1	30		CDEFLN
O=C1C=CC(O)(c2cc(O)c3c(=O)cc(O)cc-3o2)C=C1	ZINC000008829745	170357099	/nfs/dbraw/zinc/35/70/99/170357099.db2.gz	DLMOVPAUHQQYHA-UHFFFAOYSA-N	0	2	286.239	1.087	3	30		CDEFLN
O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1	ZINC000008829745	170357100	/nfs/dbraw/zinc/35/71/00/170357100.db2.gz	DLMOVPAUHQQYHA-UHFFFAOYSA-N	0	2	286.239	1.087	3	30		CDEFLN
O=C1NN=C(c2ccccc2)C1=NNc1ccccc1	ZINC000039647302	174171563	/nfs/dbraw/zinc/17/15/63/174171563.db2.gz	RZPZFLHAPGZCAL-UHFFFAOYSA-N	0	2	264.288	1.989	1	30		CDEFLN
O=C(NCCS)/C(Cc1cccc([N+](=O)[O-])c1)=N/O	ZINC000044091360	526370836	/nfs/dbraw/zinc/37/08/36/526370836.db2.gz	YAVPNUGYHWOYGI-JLHYYAGUSA-N	0	2	283.309	1.014	1	30		CDEFLN
N#Cc1c(=O)[nH]c(SC[C@H]2CO2)nc1-c1ccco1	ZINC000096910369	185129170	/nfs/dbraw/zinc/12/91/70/185129170.db2.gz	ZDTACGCRWVVCDJ-SSDOTTSWSA-N	0	2	275.289	1.805	1	30		CDEFLN
Cc1c(C=NNc2ccc(Cl)cc2)no[n+]1[O-]	ZINC000006520615	170209007	/nfs/dbraw/zinc/20/90/07/170209007.db2.gz	WBLDMVROIKIDRV-WUXMJOGZSA-N	0	2	252.661	1.716	1	30		CDEFLN
S=c1nc2[nH]ncc2c(NN=Cc2cccs2)[nH]1	ZINC000005974239	170164966	/nfs/dbraw/zinc/16/49/66/170164966.db2.gz	ZMCKMJQOFHTVDG-NYYWCZLTSA-N	0	2	276.350	1.571	1	30		CDEFLN
C=C1C(=O)C(OC)=C(OC)C(=O)C1C(=O)c1ccccc1	ZINC000043989980	175135748	/nfs/dbraw/zinc/13/57/48/175135748.db2.gz	ZCMIWIRSRGDXHS-UHFFFAOYSA-N	0	2	286.283	1.842	1	30		CDEFLN
O/N=C(\Cc1ccc(O)cc1)c1c(O)cc(O)cc1O	ZINC000040423553	174258499	/nfs/dbraw/zinc/25/84/99/174258499.db2.gz	AGCQIEZNKGNGTA-RVDMUPIBSA-N	0	2	275.260	1.930	1	30		CDEFLN
CC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1	ZINC000034605260	171845355	/nfs/dbraw/zinc/84/53/55/171845355.db2.gz	SIMAEWABHAJDED-UHFFFAOYSA-N	0	2	260.249	1.253	1	30		CDEFLN
CCCCCCCc1c(C[C@@H]([NH3+])C(=O)[O-])o[nH]c1=O	ZINC000042764966	174868820	/nfs/dbraw/zinc/86/88/20/174868820.db2.gz	JDLIHBPSEBOGSR-SNVBAGLBSA-N	0	2	270.329	1.848	1	30		CDEFLN
CCCNC(O)=NS(=O)(=O)c1cccc(Cl)c1	ZINC000040379926	174249785	/nfs/dbraw/zinc/24/97/85/174249785.db2.gz	NNTHZGGPJQONQA-UHFFFAOYSA-N	0	2	276.745	1.942	1	30		CDEFLN
COC(=O)C(O)=C(C#N)c1nc2ccccc2s1	ZINC000001616305	355942196	/nfs/dbraw/zinc/94/21/96/355942196.db2.gz	YCKGQZLABYHCNU-ZETCQYMHSA-N	0	2	260.274	1.646	1	30		CDEFLN
N#CCSc1nc2ccccc2c2nc(/C=N/O)nn21	ZINC000071340907	176130622	/nfs/dbraw/zinc/13/06/22/176130622.db2.gz	WTWJZHUHIFMQQO-VGOFMYFVSA-N	0	2	284.304	1.701	1	30		CDEFLN
N#Cc1c(=O)[nH]c(SC[C@@H]2CO2)nc1-c1ccco1	ZINC000096910368	185128831	/nfs/dbraw/zinc/12/88/31/185128831.db2.gz	ZDTACGCRWVVCDJ-ZETCQYMHSA-N	0	2	275.289	1.805	1	30		CDEFLN
CC(C)(O)[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	ZINC000003637498	169905010	/nfs/dbraw/zinc/90/50/10/169905010.db2.gz	JEXUSWQCJDSVMY-LLVKDONJSA-N	0	2	258.273	1.880	1	30		CDEFLN
N#Cc1cccc(C(=O)OCc2csc(N)n2)n1	ZINC000073199176	176460734	/nfs/dbraw/zinc/46/07/34/176460734.db2.gz	YJSCWYCBSGFORG-UHFFFAOYSA-N	0	2	260.278	1.349	1	30		CDEFLN
N#CCNCc1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000095595325	185014092	/nfs/dbraw/zinc/01/40/92/185014092.db2.gz	WCKCUTSAAUXUOC-UHFFFAOYSA-N	0	2	258.237	1.462	1	30		CDEFLN
CN(CC#N)Cc1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000095594997	185013989	/nfs/dbraw/zinc/01/39/89/185013989.db2.gz	DYZSFVHDXAZQPT-UHFFFAOYSA-N	0	2	272.264	1.804	1	30		CDEFLN