smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1[NH+](C)C	ZINC000028708631	563062407	/nfs/dbraw/zinc/06/24/07/563062407.db2.gz	MGLYVHMOXVAFAN-FLVDCRJSSA-N	0	2	431.468	2.102	1	30		IEEFLN
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1[NH+](C)C	ZINC000028708639	563062425	/nfs/dbraw/zinc/06/24/25/563062425.db2.gz	KOYLFBBVAANUIW-WLXKGNRNSA-N	0	2	445.495	2.492	1	30		IEEFLN
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1[NH+](C)C	ZINC000028708641	563062433	/nfs/dbraw/zinc/06/24/33/563062433.db2.gz	KOYLFBBVAANUIW-UPMNJHNBSA-N	0	2	445.495	2.492	1	30		IEEFLN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2	ZINC000013914564	581099825	/nfs/dbraw/zinc/09/98/25/581099825.db2.gz	REZSPXZZCJTZIK-XEWABKELSA-N	0	2	436.461	2.482	1	30		IEEFLN
C=C1OC(=O)O[C@@]1(C)ON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	ZINC000000596990	562918520	/nfs/dbraw/zinc/91/85/20/562918520.db2.gz	ZBDVTPRXALZLIJ-NRFANRHFSA-N	0	2	447.419	2.309	1	30		IEEFLN
C=C1OC(=O)O[C@]1(C)ON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	ZINC000003644678	562937319	/nfs/dbraw/zinc/93/73/19/562937319.db2.gz	ZBDVTPRXALZLIJ-OAQYLSRUSA-N	0	2	447.419	2.309	1	30		IEEFLN
CN(C)/C=N/c1cc(Cl)cc2nc(N3CC[NH+](C)CC3)c(N3CC[NH+](C)CC3)nc12	ZINC000026170349	563029370	/nfs/dbraw/zinc/02/93/70/563029370.db2.gz	YOCQTTMXSFKYLW-HZHRSRAPSA-N	0	2	430.988	2.008	1	30		IEEFLN
C[C@@H](O)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1	ZINC000095593029	563190663	/nfs/dbraw/zinc/19/06/63/563190663.db2.gz	BTVLHQLQEFSMDM-QGHHPUGFSA-N	0	2	434.905	2.491	1	30		IEEFLN
O=C1NN(c2ccc(Cl)cc2)C(=O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040379596	563099522	/nfs/dbraw/zinc/09/95/22/563099522.db2.gz	LQYHJDXUKCOVHT-LJQANCHMSA-N	0	2	426.841	2.115	1	30		IEEFLN
C=CCC1=C2C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@]1(CC=C)[C@H]2OC	ZINC000033833286	291330277	/nfs/dbraw/zinc/33/02/77/291330277.db2.gz	BCJGWXJOKVMZMK-KSCDAYEDSA-N	0	2	448.512	2.357	1	30	biogenic,in-vitro	IEEFLN
C[C@@H](O)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc43)cc2c1	ZINC000095593505	563190681	/nfs/dbraw/zinc/19/06/81/563190681.db2.gz	URBCTQBKEJDJNF-DIFFPNOSSA-N	0	2	425.470	2.131	1	30		IEEFLN
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1[NH+](C)C	ZINC000028708633	563062417	/nfs/dbraw/zinc/06/24/17/563062417.db2.gz	MGLYVHMOXVAFAN-MXJLDLDKSA-N	0	2	431.468	2.102	1	30		IEEFLN
O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2	ZINC000101008306	581099719	/nfs/dbraw/zinc/09/97/19/581099719.db2.gz	REZSPXZZCJTZIK-XEMDLRDOSA-N	0	2	436.461	2.482	1	30		IEEFLN
O=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn21	ZINC000045284183	563128007	/nfs/dbraw/zinc/12/80/07/563128007.db2.gz	AIZSVQXXMKTPQP-LPYMAVHISA-N	0	2	449.949	2.049	1	30		IEEFLN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])c3ccccc3)cc21	ZINC000014960752	563016061	/nfs/dbraw/zinc/01/60/61/563016061.db2.gz	BPIQTAJUHXPPEI-UHFFFAOYSA-N	0	2	433.877	2.073	1	30		IEEFLN
O=C1NN(c2ccc(Cl)cc2)C(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040379595	563099510	/nfs/dbraw/zinc/09/95/10/563099510.db2.gz	LQYHJDXUKCOVHT-IBGZPJMESA-N	0	2	426.841	2.115	1	30		IEEFLN
Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	ZINC000002644874	562929155	/nfs/dbraw/zinc/92/91/55/562929155.db2.gz	JUQDWSUYQHMNBD-UHFFFAOYSA-N	0	2	426.432	2.444	3	30		IEEFLN
O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2	ZINC000101008307	581099764	/nfs/dbraw/zinc/09/97/64/581099764.db2.gz	REZSPXZZCJTZIK-YRWFTTLQSA-N	0	2	436.461	2.482	1	30		IEEFLN