smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNCCc1cc(OC)c(Br)cc1Br	ZINC000103269929	219280697	/nfs/dbraw/zinc/28/06/97/219280697.db2.gz	JBWWXFJNGQFBDR-UHFFFAOYSA-N	0	3	347.050	2.986	1	30		EFEFHN
COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000029039308	202180786	/nfs/dbraw/zinc/18/07/86/202180786.db2.gz	LTOMUEZAWVWZTA-UHFFFAOYSA-N	0	3	348.406	2.631	1	30		EFEFHN
Cn1cc2c3c1C(=O)C(NCCc1c[nH]c4ccccc14)=CC3=NCC2	ZINC000029132007	202181705	/nfs/dbraw/zinc/18/17/05/202181705.db2.gz	DONJHGPKZDQNHL-UHFFFAOYSA-N	0	3	344.418	2.764	1	30		EFEFHN
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)C(C#N)C[C@@H]12	ZINC000031829655	202211385	/nfs/dbraw/zinc/21/13/85/202211385.db2.gz	VPEPWDNMAQXTSB-JAFYXQTMSA-N	0	3	328.456	2.928	1	30		EFEFHN
CC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000028565824	581095114	/nfs/dbraw/zinc/09/51/14/581095114.db2.gz	XDDWSPGTSMSJHY-HRCADAONSA-N	0	3	349.475	2.531	1	30		EFEFHN
CCCCN(CC)C[C@@H](C(C)=O)C1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000100914130	219110742	/nfs/dbraw/zinc/11/07/42/219110742.db2.gz	VRWYJLYADFQDOO-HRCADAONSA-N	0	3	333.428	2.793	1	30		EFEFHN
CCN(CC)C(=S)SC1(C#N)SCC(N(C)C)CS1	ZINC000103184245	219266700	/nfs/dbraw/zinc/26/67/00/219266700.db2.gz	VRWBPHZGSDFCQF-UHFFFAOYSA-N	0	3	335.589	2.934	1	30		EFEFHN
O=C1c2[nH]cc3c2C(=NCC3)C=C1NCCc1c[nH]c2ccccc12	ZINC000026379167	202142941	/nfs/dbraw/zinc/14/29/41/202142941.db2.gz	DXJPKCVHXJMHGL-UHFFFAOYSA-N	0	3	330.391	2.754	1	30		EFEFHN
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)NC(=O)C(C#N)C[C@@H]12	ZINC000031829654	202210472	/nfs/dbraw/zinc/21/04/72/202210472.db2.gz	VPEPWDNMAQXTSB-ANTBSCKDSA-N	0	3	328.456	2.928	1	30		EFEFHN
CN(C)CCOc1nc2cccnc2nc1C#Cc1cccc(F)c1	ZINC000072181271	216067715	/nfs/dbraw/zinc/06/77/15/216067715.db2.gz	XJFSJPABOAMFFG-UHFFFAOYSA-N	0	3	336.370	2.504	1	30		EFEFHN
NCC#CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21	ZINC000038388094	213209432	/nfs/dbraw/zinc/20/94/32/213209432.db2.gz	ZQXRSZGLCHGNLB-LJQANCHMSA-N	0	3	345.450	2.800	1	30		EFEFHN
OCc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	ZINC000073224438	216367346	/nfs/dbraw/zinc/36/73/46/216367346.db2.gz	QAQSNNOKIPKADY-QFIPXVFZSA-N	0	3	349.430	2.779	1	30		EFEFHN
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CCN3C	ZINC000029416152	212666153	/nfs/dbraw/zinc/66/61/53/212666153.db2.gz	PHAAEAIURHWQGX-ZUVDNEDXSA-N	0	3	339.435	2.736	1	30		EFEFHN
CC(C)(C)NC[C@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12	ZINC000027300419	212552388	/nfs/dbraw/zinc/55/23/88/212552388.db2.gz	FUOQFPZJNFVICW-BZTBFMTGSA-N	0	3	326.440	2.996	1	30		EFEFHN
C=C(C)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OC)C1	ZINC000013980982	211662866	/nfs/dbraw/zinc/66/28/66/211662866.db2.gz	FEKQBPRIVQKBRM-KNBMTAEXSA-N	0	3	327.424	2.797	1	30	in-vivo	EFEFHN
CN(C)CCON/C(=C\C=C1C=CC(=O)C=C1)c1ccccc1F	ZINC000014953468	560227826	/nfs/dbraw/zinc/22/78/26/560227826.db2.gz	SCCRXWFKHMCECA-UNOMPAQXSA-N	0	3	328.387	2.871	3	30	in-vitro	EFEFHN
CC#CC(=O)N(CC)C[C@@H]1CCCN(CCc2cccc(F)c2)C1	ZINC000012314463	526286264	/nfs/dbraw/zinc/28/62/64/526286264.db2.gz	DCAOSCQLOMUGAT-GOSISDBHSA-N	0	3	330.447	2.952	1	30		EFEFHN
CC(C)(C)N1CC(=O)N=C1NC(=N)Nc1ccc(Cl)c(Cl)c1	ZINC000072114654	216011508	/nfs/dbraw/zinc/01/15/08/216011508.db2.gz	KPRGOAHQOLJJJY-UHFFFAOYSA-N	0	3	342.230	2.526	1	30		EFEFHN
CC(C)(C)NC[C@@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12	ZINC000027300416	212551937	/nfs/dbraw/zinc/55/19/37/212551937.db2.gz	FUOQFPZJNFVICW-WACVGKQCSA-N	0	3	326.440	2.996	1	30		EFEFHN
CCCCN(CC)C[C@H](C(C)=O)C1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000100914129	219111283	/nfs/dbraw/zinc/11/12/83/219111283.db2.gz	VRWYJLYADFQDOO-ARFHVFGLSA-N	0	3	333.428	2.793	1	30		EFEFHN
NCC#CCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21	ZINC000038388095	213208451	/nfs/dbraw/zinc/20/84/51/213208451.db2.gz	ZQXRSZGLCHGNLB-IBGZPJMESA-N	0	3	345.450	2.800	1	30		EFEFHN
CC(C)NC(=Nc1nc(O)cn1C)Nc1ccc(Cl)c(Cl)c1	ZINC000072118375	216012273	/nfs/dbraw/zinc/01/22/73/216012273.db2.gz	SPPSJYZBCXPKJV-UHFFFAOYSA-N	0	3	342.230	2.587	1	30		EFEFHN
C=C(C)[C@@]12C[C@H]3CC/C(=N/O)[C@@H](C1)[C@@]3(N1CCOCC1)C/C2=N/O	ZINC000195491786	534327313	/nfs/dbraw/zinc/32/73/13/534327313.db2.gz	JHANOPFUTJSLLU-SYKAOECMSA-N	0	3	333.432	2.504	1	30		EFEFHN
CSc1cc(-c2ccc(OCCN(C)C)cc2)oc(=O)c1C#N	ZINC000028354302	202170640	/nfs/dbraw/zinc/17/06/40/202170640.db2.gz	NTJOSQIURQNZLE-UHFFFAOYSA-N	0	3	330.409	2.841	1	30		EFEFHN
N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc2ccccc2[nH]1	ZINC000040424257	213302783	/nfs/dbraw/zinc/30/27/83/213302783.db2.gz	ZMVYELWYURPOIB-OALUTQOASA-N	0	3	344.418	2.515	1	30		EFEFHN
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OCOC)cc12	ZINC000013741858	211628316	/nfs/dbraw/zinc/62/83/16/211628316.db2.gz	FKLOVQSSDQKLBS-SRZZPIQSSA-N	0	3	331.420	2.579	1	30		EFEFHN
CSc1ncc2c(n1)C(C#N)[C@@H]1Sc3ccccc3N1C2=O	ZINC000001861453	209800564	/nfs/dbraw/zinc/80/05/64/209800564.db2.gz	ZPCRMJZZPNLWGW-CLAHSXSESA-N	0	3	326.406	2.898	1	30		EFEFHN
C=C(C)[C@H]1CC(=O)[C@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CCN3C	ZINC000169309926	526822198	/nfs/dbraw/zinc/82/21/98/526822198.db2.gz	PHAAEAIURHWQGX-KJFKYOOQSA-N	0	3	339.435	2.736	1	30		EFEFHN