smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cnn(C)c3)C[C@H]2C1=O	ZINC000072457121	191172375	/nfs/dbraw/zinc/17/23/75/191172375.db2.gz	VJKBXMHGCWSZBT-WFASDCNBSA-N	-1	3	304.350	-0.049	50	30		DBEAHM
C#CCN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O	ZINC000101118190	392505974	/nfs/dbraw/zinc/50/59/74/392505974.db2.gz	QZBSXPUTRJYKCT-IINYFYTJSA-N	-1	3	301.327	-0.189	50	30		DBEAHM
C=CCN1CCC[C@@H]1C(=O)N1CCc2c(nc(N)[n-]c2=O)C1	ZINC000072150715	191055491	/nfs/dbraw/zinc/05/54/91/191055491.db2.gz	WBHTXBLSRMOWFV-GFCCVEGCSA-N	-1	3	303.366	-0.113	50	30		DBEAHM
C=CC[C@@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000091915200	193125513	/nfs/dbraw/zinc/12/55/13/193125513.db2.gz	QKTPHSOKXITPQP-OAHLLOKOSA-N	-1	3	307.350	-0.136	50	30		DBEAHM
C=CC[C@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000091915201	193126028	/nfs/dbraw/zinc/12/60/28/193126028.db2.gz	QKTPHSOKXITPQP-HNNXBMFYSA-N	-1	3	307.350	-0.136	50	30		DBEAHM
C=CCN1CCC[C@H]1C(=O)N1CCc2c(nc(N)[n-]c2=O)C1	ZINC000072150716	191055758	/nfs/dbraw/zinc/05/57/58/191055758.db2.gz	WBHTXBLSRMOWFV-LBPRGKRZSA-N	-1	3	303.366	-0.113	50	30		DBEAHM
CC(=O)N=C([N-]C(C)=O)NN=C1c2ccccc2N(C)C1=O	ZINC000205805461	333349092	/nfs/dbraw/zinc/34/90/92/333349092.db2.gz	FCXMQECUNYRDJV-ATVHPVEESA-N	-1	3	301.306	-0.005	50	30		DBEAHM
COC(=O)c1ccc2c(c1)[nH]c(=O)n(NC([O-])=CC#N)c2=O	ZINC000072265053	191089787	/nfs/dbraw/zinc/08/97/87/191089787.db2.gz	PVJTTZBRPGOEOB-UHFFFAOYSA-N	-1	3	302.246	-0.540	50	30		DBEAHM
COC(=O)c1ccc2c(c1)[nH]c(=O)n([N-]C(=O)CC#N)c2=O	ZINC000072265053	191089789	/nfs/dbraw/zinc/08/97/89/191089789.db2.gz	PVJTTZBRPGOEOB-UHFFFAOYSA-N	-1	3	302.246	-0.540	50	30		DBEAHM
C[C@@H](C#N)CN(C)S(=O)(=O)[N-]Cc1nc(N(C)C)no1	ZINC000225711601	376768528	/nfs/dbraw/zinc/76/85/28/376768528.db2.gz	GXWOVXMXWOUXTR-QMMMGPOBSA-N	-1	3	302.360	-0.439	50	30		DBEAHM
CCOC(=O)C(=N[N-]c1cc(C(N)=O)cc(C(N)=O)c1)C(C)=O	ZINC000004646822	181131597	/nfs/dbraw/zinc/13/15/97/181131597.db2.gz	RYGQOMNASXIBDV-WOJGMQOQSA-N	-1	3	320.305	-0.196	50	30		DBEAHM
C[C@H](C#N)CN(C)S(=O)(=O)[N-]Cc1nc(N(C)C)no1	ZINC000225711573	376767706	/nfs/dbraw/zinc/76/77/06/376767706.db2.gz	GXWOVXMXWOUXTR-MRVPVSSYSA-N	-1	3	302.360	-0.439	50	30		DBEAHM
C#CCN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O	ZINC000017878390	182087018	/nfs/dbraw/zinc/08/70/18/182087018.db2.gz	QZBSXPUTRJYKCT-YGRLFVJLSA-N	-1	3	301.327	-0.189	50	30		DBEAHM
CCOC(=O)C(=N[N-]c1cc(C(N)=O)cc(C(N)=O)c1)C(C)=O	ZINC000252627624	381463863	/nfs/dbraw/zinc/46/38/63/381463863.db2.gz	RYGQOMNASXIBDV-UHFFFAOYSA-N	-1	3	320.305	-0.196	50	30		DBEAHM
CCOC(=O)C(C#N)=N[N-]c1cc(C(N)=O)cc(C(N)=O)c1	ZINC000016663437	182056976	/nfs/dbraw/zinc/05/69/76/182056976.db2.gz	HMMQOLQFFYKPBE-ZDLGFXPLSA-N	-1	3	303.278	-0.261	50	30		DBEAHM
C#CCN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O	ZINC000101118187	392506105	/nfs/dbraw/zinc/50/61/05/392506105.db2.gz	QZBSXPUTRJYKCT-HZMBPMFUSA-N	-1	3	301.327	-0.189	50	30		DBEAHM
C/C(=N\[O-])C(=O)NCCC[NH2+]CCCNC(=O)/C(C)=N/[O-]	ZINC000012650630	374346078	/nfs/dbraw/zinc/34/60/78/374346078.db2.gz	YTLCBOMPDFFOGW-CZCYGEDCSA-N	-1	3	301.347	-0.711	50	30		DBEAHM
C=CCNC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1	ZINC000007418405	526577896	/nfs/dbraw/zinc/57/78/96/526577896.db2.gz	DLWQNARMLPXKRR-UHFFFAOYSA-N	-1	3	309.351	-0.494	50	30		DBEAHM
C#CCN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O	ZINC000017878386	182086674	/nfs/dbraw/zinc/08/66/74/182086674.db2.gz	QZBSXPUTRJYKCT-QMTHXVAHSA-N	-1	3	301.327	-0.189	50	30		DBEAHM
N#Cc1ccccc1S(=O)(=O)N1CC(n2c([O-])coc2=O)C1	ZINC000253404561	186307870	/nfs/dbraw/zinc/30/78/70/186307870.db2.gz	RDPSACAHUIKTAD-UHFFFAOYSA-N	-1	3	321.314	-0.090	50	30		DBEAHM
C=CCN1C(=O)C(=CNN2CCN(C)CC2)C(=O)[N-]C1=S	ZINC000020328794	182208448	/nfs/dbraw/zinc/20/84/48/182208448.db2.gz	BEDZYUPNIFFLQD-MDZDMXLPSA-N	-1	3	309.395	-0.108	50	30		DBEAHM
COc1cc(C=NN2CC(=O)[N-]C2=O)ccc1OCC(N)=O	ZINC000254626801	382627353	/nfs/dbraw/zinc/62/73/53/382627353.db2.gz	CMSDAISCVYLJAG-UHFFFAOYSA-N	-1	3	306.278	-0.555	50	30		DBEAHM