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)c1sc(C(=O)OC)c(O)c1O	ZINC000000129567	342676062	/nfs/dbraw/zinc/67/60/62/342676062.db2.gz	ZZVINKJCOXPIKL-UHFFFAOYSA-N	0	2	232.213	0.733	50	10		BCCALN
O=C([O-])[C@H]1CS[C@@H](c2cccc(O)c2O)[NH2+]1	ZINC000000053456	344101239	/nfs/dbraw/zinc/10/12/39/344101239.db2.gz	WNYPXOJDKRDVNY-MUWHJKNJSA-N	0	2	241.268	0.886	50	10		BCCALN
COC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000038175059	386126146	/nfs/dbraw/zinc/12/61/46/386126146.db2.gz	NJDBUIWQZVNVNW-UHFFFAOYSA-N	0	2	213.145	0.793	50	10		BCCALN
CNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000006361260	536305844	/nfs/dbraw/zinc/30/58/44/536305844.db2.gz	LOEULDVYBWRIOY-CLFYSBASSA-N	0	2	245.238	0.373	50	10		BCCALN
COC(=O)c1sc(S(C)(=O)=O)cc1O	ZINC000034567331	343275030	/nfs/dbraw/zinc/27/50/30/343275030.db2.gz	GSNPSDQQLMUUKM-UHFFFAOYSA-N	0	2	236.270	0.644	50	10		BCCALN
O=C([O-])[C@@H]1CS[C@H](c2cccc(O)c2O)[NH2+]1	ZINC000000053459	344101514	/nfs/dbraw/zinc/10/15/14/344101514.db2.gz	WNYPXOJDKRDVNY-IMTBSYHQSA-N	0	2	241.268	0.886	50	10		BCCALN
Cc1cccnc1NC=C1C(=O)NC(=O)NC1=O	ZINC000010272051	374285380	/nfs/dbraw/zinc/28/53/80/374285380.db2.gz	JDMIKUJIRAVNLH-UHFFFAOYSA-N	0	2	246.226	0.052	50	10		BCCALN
Cc1ccc(N2C(=O)NC(=O)C(=CN)C2=O)cc1	ZINC000100137477	384619525	/nfs/dbraw/zinc/61/95/25/384619525.db2.gz	BKZPRZBTKGGOSP-RMKNXTFCSA-N	0	2	245.238	0.420	50	10		BCCALN
Cc1cccc(N2C(=O)NC(=O)C(=CN)C2=O)c1	ZINC000006090322	132318083	/nfs/dbraw/zinc/31/80/83/132318083.db2.gz	OMXWJKOFEVBEAD-TWGQIWQCSA-N	0	2	245.238	0.420	50	10		BCCALN
O=C1NC(=O)C(N=Nc2ccccc2)C(=O)N1	ZINC000252618164	387487005	/nfs/dbraw/zinc/48/70/05/387487005.db2.gz	LENIKKUBCYHZPN-UHFFFAOYSA-N	0	2	232.199	0.505	50	10		BCCALN
CCOC(=O)c1[nH]cnc1N=NN(C)N	ZINC000005502135	170308298	/nfs/dbraw/zinc/30/82/98/170308298.db2.gz	PKKQHWKRXDTZOM-VAWYXSNFSA-N	0	2	212.213	0.391	50	10		BCCALN
O=C([O-])[C@@H]1CS[C@@H](c2cccc(O)c2O)[NH2+]1	ZINC000000053458	344101540	/nfs/dbraw/zinc/10/15/40/344101540.db2.gz	WNYPXOJDKRDVNY-RCOVLWMOSA-N	0	2	241.268	0.886	50	10		BCCALN
Cc1cccc(N2C(=O)NC(=O)C(=CN)C2=O)c1	ZINC000100144956	384619169	/nfs/dbraw/zinc/61/91/69/384619169.db2.gz	OMXWJKOFEVBEAD-RMKNXTFCSA-N	0	2	245.238	0.420	50	10		BCCALN
Cc1ccc(N2C(=O)NC(=O)C(=CN)C2=O)cc1	ZINC000006488019	132318271	/nfs/dbraw/zinc/31/82/71/132318271.db2.gz	BKZPRZBTKGGOSP-TWGQIWQCSA-N	0	2	245.238	0.420	50	10		BCCALN
CCOC(=O)c1ccc(-n2[nH]c(=O)cc2O)cc1	ZINC000000055452	170296082	/nfs/dbraw/zinc/29/60/82/170296082.db2.gz	KTWDJCXAZWXNOR-UHFFFAOYSA-N	0	2	248.238	0.631	50	10		BCCALN
O=C([O-])[C@H]1CS[C@H](c2cccc(O)c2O)[NH2+]1	ZINC000000053457	344101576	/nfs/dbraw/zinc/10/15/76/344101576.db2.gz	WNYPXOJDKRDVNY-HZGVNTEJSA-N	0	2	241.268	0.886	50	10		BCCALN
CN(C)c1ccc([C@@H]([NH3+])[P@@](=O)([O-])O)cc1	ZINC000003246646	371926555	/nfs/dbraw/zinc/92/65/55/371926555.db2.gz	ZJZJSZIPEGOHEG-VIFPVBQESA-N	0	2	230.204	0.888	50	10		BCCALN
CN(C)c1ccc([C@@H]([NH3+])[P@](=O)([O-])O)cc1	ZINC000003246646	371926561	/nfs/dbraw/zinc/92/65/61/371926561.db2.gz	ZJZJSZIPEGOHEG-VIFPVBQESA-N	0	2	230.204	0.888	50	10		BCCALN
CN(C)c1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1	ZINC000003246648	371927650	/nfs/dbraw/zinc/92/76/50/371927650.db2.gz	ZJZJSZIPEGOHEG-SECBINFHSA-N	0	2	230.204	0.888	50	10		BCCALN
CN(C)c1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1	ZINC000003246648	371927656	/nfs/dbraw/zinc/92/76/56/371927656.db2.gz	ZJZJSZIPEGOHEG-SECBINFHSA-N	0	2	230.204	0.888	50	10		BCCALN
O=C(NN1C(=O)CSC1=S)c1ccco1	ZINC000001465618	182275386	/nfs/dbraw/zinc/27/53/86/182275386.db2.gz	FAZQPRHCOZFTKN-UHFFFAOYSA-N	0	2	242.281	0.785	50	10		BCCALN