smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2nc(N)c(CN)c(-c3ccccc3C#N)c2c(=O)n(C)c1=O	ZINC000034658919	202273353	/nfs/dbraw/zinc/27/33/53/202273353.db2.gz	BPVOKDDONNBGTD-UHFFFAOYSA-N	0	3	336.355	0.212	1	30		ECEFHN
CC(C)(CNC(=O)c1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000045498182	581094164	/nfs/dbraw/zinc/09/41/64/581094164.db2.gz	XLZNCDQDMHLBED-STQMWFEESA-N	0	3	347.394	0.642	1	30		ECEFHN
N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN	ZINC000028524586	581096698	/nfs/dbraw/zinc/09/66/98/581096698.db2.gz	JBCPIHCEMGFHQE-UHFFFAOYSA-N	0	3	345.790	0.745	1	30		ECEFHN
CC(C)(CC(=O)N1CC=CCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049035086	581093250	/nfs/dbraw/zinc/09/32/50/581093250.db2.gz	OYUIBXZMQCSAHT-KBPBESRZSA-N	0	3	336.411	0.996	1	30		ECEFHN
CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066066007	215005697	/nfs/dbraw/zinc/00/56/97/215005697.db2.gz	QKGFRVNZERLSSG-WNRNVDISSA-N	0	3	347.496	0.903	1	30		ECEFHN
CN[C@@H]1Cn2c3c(c(COC(N)=O)c2[C@H]1O)C(=O)C(OC)=C(C)C3=O	ZINC000003635595	210069354	/nfs/dbraw/zinc/06/93/54/210069354.db2.gz	KEDRKYOEEMEGGD-OQPBUACISA-N	0	3	349.343	0.018	1	30		ECEFHN
C=C(C)N[C@@H](C(CC)CC)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O	ZINC000100998423	219113777	/nfs/dbraw/zinc/11/37/77/219113777.db2.gz	USDLLJQVNCUMKA-MQLXINIDSA-N	0	3	326.441	0.638	1	30		ECEFHN
C=C(C)N[C@H](C(CC)CC)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O	ZINC000100998426	219113920	/nfs/dbraw/zinc/11/39/20/219113920.db2.gz	USDLLJQVNCUMKA-RYMFRWLXSA-N	0	3	326.441	0.638	1	30		ECEFHN
CN(C)C(=O)N1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349602	219123629	/nfs/dbraw/zinc/12/36/29/219123629.db2.gz	BRAWVUJRLDASDM-XGUBFFRZSA-N	0	3	333.436	0.483	1	30		ECEFHN
COCCN1CCN(CCCN=C(NC#N)c2ccccn2)CC1	ZINC000073197941	216362567	/nfs/dbraw/zinc/36/25/67/216362567.db2.gz	VUNPXDWWANCRLN-UHFFFAOYSA-N	0	3	330.436	0.553	1	30		ECEFHN
CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049112307	581093216	/nfs/dbraw/zinc/09/32/16/581093216.db2.gz	XALSBOYXAPDLFK-STQMWFEESA-N	0	3	340.399	0.066	1	30		ECEFHN
CN(C)CCn1ccc2c1C(=O)c1cnccc1/C2=N/OCCO	ZINC000101418849	219126557	/nfs/dbraw/zinc/12/65/57/219126557.db2.gz	VWJOJJJNQQEDJA-CYVLTUHYSA-N	0	3	328.372	0.750	1	30		ECEFHN
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NCc2ccc(F)cc2)nc1	ZINC000101920911	204027286	/nfs/dbraw/zinc/02/72/86/204027286.db2.gz	XJWSRFRYWHJEHD-FICVDOATSA-N	0	3	343.362	0.959	1	30		ECEFHN
C=C1[C@@H](O)[C@]23C[C@H]4[C@@H]5[C@]6(C)CN4[C@@H]4[C@H]2C[C@H]1[C@H](O)[C@H]3[C@@]45C[C@@H](O)C6	ZINC000095918877	565188918	/nfs/dbraw/zinc/18/89/18/565188918.db2.gz	FJCOIQMSSHLYSS-UFIZTXQGSA-N	0	3	329.440	0.764	1	30	biogenic,in-vitro	ECEFHN
CC(C)(CC(=O)N1CCSC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049046968	581093343	/nfs/dbraw/zinc/09/33/43/581093343.db2.gz	DGUVLSDWTAPDEH-RYUDHWBXSA-N	0	3	342.440	0.740	1	30		ECEFHN
N#Cc1ccc(C(=O)O[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1	ZINC000028642452	202174533	/nfs/dbraw/zinc/17/45/33/202174533.db2.gz	VUMQQJSYAXWOAN-KBPBESRZSA-N	0	3	331.397	0.978	1	30		ECEFHN
CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-]	ZINC000101322209	219121420	/nfs/dbraw/zinc/12/14/20/219121420.db2.gz	WXQFPXUVUTXMOV-UHFFFAOYSA-N	0	3	331.376	0.741	1	30		ECEFHN
N=C(N)NN=Cc1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1	ZINC000040894467	213396819	/nfs/dbraw/zinc/39/68/19/213396819.db2.gz	LCOVEKMKYAKULE-QGMBQPNBSA-N	0	3	326.316	0.857	1	30		ECEFHN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCN(C)C	ZINC000072323515	216151446	/nfs/dbraw/zinc/15/14/46/216151446.db2.gz	VEXQOQHTBXZRKZ-UHFFFAOYSA-N	0	3	343.387	0.762	2	30		ECEFHN
CN(C)CCn1cc2c(c1)/C(=N\OCCO)c1ccncc1C2=O	ZINC000101098905	219116425	/nfs/dbraw/zinc/11/64/25/219116425.db2.gz	KGKIRSUYGLRARJ-MNDPQUGUSA-N	0	3	328.372	0.750	1	30		ECEFHN
CN(C)C(=O)N1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349625	219123407	/nfs/dbraw/zinc/12/34/07/219123407.db2.gz	BRAWVUJRLDASDM-YJNKXOJESA-N	0	3	333.436	0.483	1	30		ECEFHN
CCCCN[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC	ZINC000040865171	213395263	/nfs/dbraw/zinc/39/52/63/213395263.db2.gz	UNLPCLAWICVHGV-NEPJUHHUSA-N	0	3	331.413	0.344	1	30		ECEFHN
CN[C@@H]1Cn2c3c(c(COC(N)=O)c2[C@@H]1O)C(=O)C(OC)=C(C)C3=O	ZINC000003635594	210069019	/nfs/dbraw/zinc/06/90/19/210069019.db2.gz	KEDRKYOEEMEGGD-AMIZOPFISA-N	0	3	349.343	0.018	1	30		ECEFHN