smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)c1	ZINC000025175362	436146391	/nfs/dbraw/zinc/14/63/91/436146391.db2.gz	NJHYALDOEJTFSF-QGOAFFKASA-N	1	1	335.433	0.523	40	30		ECEBMO
C[NH+](C)CCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1	ZINC000096183651	436518842	/nfs/dbraw/zinc/51/88/42/436518842.db2.gz	JLABDVNLBUFUEJ-OKZBNKHCSA-N	1	1	342.443	0.968	40	30		ECEBMO
C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[N@@H+]2C1	ZINC000096183256	436520202	/nfs/dbraw/zinc/52/02/02/436520202.db2.gz	SLQNKYHIIRABES-QWHCGFSZSA-N	1	1	326.422	0.070	40	30		ECEBMO
C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[N@H+]2C1	ZINC000096183256	436520204	/nfs/dbraw/zinc/52/02/04/436520204.db2.gz	SLQNKYHIIRABES-QWHCGFSZSA-N	1	1	326.422	0.070	40	30		ECEBMO
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1	ZINC000008298132	586180014	/nfs/dbraw/zinc/18/00/14/586180014.db2.gz	SAIAYRLPJPFRSY-KFWWJZLASA-N	1	1	347.463	0.860	40	30	biogenic,in-vitro	ECEBMO
CS(=O)(=O)NC[C@H]1OC[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]21	ZINC000107208031	436607829	/nfs/dbraw/zinc/60/78/29/436607829.db2.gz	MPCXTCARCWJZRZ-BRWVUGGUSA-N	1	1	349.456	0.944	40	30		ECEBMO
CS(=O)(=O)NC[C@H]1OC[C@@H]2CC[N@@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000306139803	437168130	/nfs/dbraw/zinc/16/81/30/437168130.db2.gz	UAZFEVXQICKDFO-YESZJQIVSA-N	1	1	349.456	0.944	40	30		ECEBMO
C=C1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953203	436639065	/nfs/dbraw/zinc/63/90/65/436639065.db2.gz	WRPOYLQBTYIKSB-NFBAFPJOSA-N	1	1	349.383	0.182	40	30		ECEBMO
C=CC[N@H+]1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1	ZINC000096249634	436528202	/nfs/dbraw/zinc/52/82/02/436528202.db2.gz	XDFYVFJKOXJQGN-ZIAGYGMSSA-N	1	1	340.449	0.318	40	30		ECEBMO
C=C1C(=O)O[C@H]2CC[N@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953205	436639191	/nfs/dbraw/zinc/63/91/91/436639191.db2.gz	WRPOYLQBTYIKSB-BWARCXSISA-N	1	1	349.383	0.182	40	30		ECEBMO
C=C1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953200	436639106	/nfs/dbraw/zinc/63/91/06/436639106.db2.gz	WRPOYLQBTYIKSB-TUXNIGETSA-N	1	1	349.383	0.182	40	30		ECEBMO
C=CC[S@@](=O)C[C@@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000004026943	435976491	/nfs/dbraw/zinc/97/64/91/435976491.db2.gz	LWKOLMADZLFMAF-QNVFKOKPSA-N	1	1	336.457	0.563	40	30		ECEBMO
CC(C)(C)OC(=O)NCCCC[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O	ZINC000002567658	435967468	/nfs/dbraw/zinc/96/74/68/435967468.db2.gz	FJUZFSSVHZMNMG-JTQLQIEISA-N	1	1	343.380	0.616	40	30		ECEBMO
C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	ZINC000020503942	578130505	/nfs/dbraw/zinc/13/05/05/578130505.db2.gz	CRODZUGTPNTMPC-HRCADAONSA-N	1	1	338.521	0.372	40	30	biogenic,in-vitro	ECEBMO
C#CCN(C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	ZINC000020503942	578130506	/nfs/dbraw/zinc/13/05/06/578130506.db2.gz	CRODZUGTPNTMPC-HRCADAONSA-N	1	1	338.521	0.372	40	30	biogenic,in-vitro	ECEBMO
C=CCN1CC[N@@H+](C)C2(CCN(C(=O)C3CCOCC3)CC2)C1=O	ZINC000096050076	436507024	/nfs/dbraw/zinc/50/70/24/436507024.db2.gz	JZTKJTGFXAQBSY-UHFFFAOYSA-N	1	1	335.448	0.734	40	30		ECEBMO
C=CCN1CC[N@H+](C)C2(CCN(C(=O)C3CCOCC3)CC2)C1=O	ZINC000096050076	436507025	/nfs/dbraw/zinc/50/70/25/436507025.db2.gz	JZTKJTGFXAQBSY-UHFFFAOYSA-N	1	1	335.448	0.734	40	30		ECEBMO
C=CC[S@](=O)C[C@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519316	435955962	/nfs/dbraw/zinc/95/59/62/435955962.db2.gz	LWKOLMADZLFMAF-RQHSMIJDSA-N	1	1	336.457	0.563	40	30		ECEBMO
CS(=O)(=O)N[C@@H]1COC[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096064508	436508204	/nfs/dbraw/zinc/50/82/04/436508204.db2.gz	WJMGCFLJYLPZFQ-HRCADAONSA-N	1	1	335.429	0.554	40	30		ECEBMO
CC[N@@H+]1CCNC(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2	ZINC000096230160	436526490	/nfs/dbraw/zinc/52/64/90/436526490.db2.gz	XFZMKTRDRXVBGN-UHFFFAOYSA-N	1	1	326.400	0.985	40	30		ECEBMO
CC[N@H+]1CCNC(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2	ZINC000096230160	436526494	/nfs/dbraw/zinc/52/64/94/436526494.db2.gz	XFZMKTRDRXVBGN-UHFFFAOYSA-N	1	1	326.400	0.985	40	30		ECEBMO
N#CCc1c(C#N)c(N)nc(NCCC[NH+]2CCOCC2)c1C#N	ZINC000025757462	526481204	/nfs/dbraw/zinc/48/12/04/526481204.db2.gz	UMAQABSISLBDNX-UHFFFAOYSA-N	1	1	325.376	0.607	40	30		ECEBMO
CN(C)C(=O)C[N@H+]1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	ZINC000247950641	436798453	/nfs/dbraw/zinc/79/84/53/436798453.db2.gz	BVMZTZFEHBCOKC-JYJNAYRXSA-N	1	1	344.415	0.757	40	30		ECEBMO
C=CC[S@](=O)C[C@@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519317	435954687	/nfs/dbraw/zinc/95/46/87/435954687.db2.gz	LWKOLMADZLFMAF-LEKSOVDPSA-N	1	1	336.457	0.563	40	30		ECEBMO
CN(C)C(=O)CO[C@H]1C[N@H+](Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12	ZINC000096185022	436519871	/nfs/dbraw/zinc/51/98/71/436519871.db2.gz	RQMPUCFPZRQGOX-BBWFWOEESA-N	1	1	329.400	0.862	40	30		ECEBMO
CN(C)C(=O)CO[C@H]1C[N@@H+](Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12	ZINC000096185022	436519874	/nfs/dbraw/zinc/51/98/74/436519874.db2.gz	RQMPUCFPZRQGOX-BBWFWOEESA-N	1	1	329.400	0.862	40	30		ECEBMO
C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O	ZINC000096230085	436527359	/nfs/dbraw/zinc/52/73/59/436527359.db2.gz	YWSAPPIIDZPAQT-UHFFFAOYSA-N	1	1	329.404	0.411	40	30		ECEBMO
C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O	ZINC000096230085	436527363	/nfs/dbraw/zinc/52/73/63/436527363.db2.gz	YWSAPPIIDZPAQT-UHFFFAOYSA-N	1	1	329.404	0.411	40	30		ECEBMO
C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3cccn3C)CC2)C1=O	ZINC000096077143	436509579	/nfs/dbraw/zinc/50/95/79/436509579.db2.gz	BEPFFWROUSBUBH-UHFFFAOYSA-N	1	1	330.432	0.960	40	30		ECEBMO
C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3cccn3C)CC2)C1=O	ZINC000096077143	436509582	/nfs/dbraw/zinc/50/95/82/436509582.db2.gz	BEPFFWROUSBUBH-UHFFFAOYSA-N	1	1	330.432	0.960	40	30		ECEBMO
CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CC[N@H+]2C1	ZINC000096038539	436505136	/nfs/dbraw/zinc/50/51/36/436505136.db2.gz	DBRCZTGHKMXHNS-ZWKOTPCHSA-N	1	1	342.443	0.922	40	30		ECEBMO
COc1ccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)cc1	ZINC000025173195	436145716	/nfs/dbraw/zinc/14/57/16/436145716.db2.gz	OURCYZVGFXEIEC-QGOAFFKASA-N	1	1	335.433	0.523	40	30		ECEBMO
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096183905	436519611	/nfs/dbraw/zinc/51/96/11/436519611.db2.gz	GJXMHFQXYWRXSY-JKSUJKDBSA-N	1	1	326.400	0.822	40	30		ECEBMO
C=CC[S@@](=O)C[C@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000002139223	435965725	/nfs/dbraw/zinc/96/57/25/435965725.db2.gz	LWKOLMADZLFMAF-YGZBKVGRSA-N	1	1	336.457	0.563	40	30		ECEBMO
CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)cc1	ZINC000025175379	436145837	/nfs/dbraw/zinc/14/58/37/436145837.db2.gz	GQHNIHTZCOBMNV-XMHGGMMESA-N	1	1	347.444	0.717	40	30		ECEBMO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635787	436031122	/nfs/dbraw/zinc/03/11/22/436031122.db2.gz	TUXWBNOSDKOGCX-MJBXVCDLSA-N	1	1	347.419	0.420	40	30	biogenic,in-vitro	ECEBMO
C=C1C(=O)O[C@H]2CC[N@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953208	436639384	/nfs/dbraw/zinc/63/93/84/436639384.db2.gz	WRPOYLQBTYIKSB-RLVHMSMYSA-N	1	1	349.383	0.182	40	30		ECEBMO
CC/[NH+]=C1/O[C@@]2(CN1C)CN(C(=O)Cc1ccsc1)CC[C@@H]2O	ZINC000257303773	436866614	/nfs/dbraw/zinc/86/66/14/436866614.db2.gz	SIQQNTQQWLLVKC-HJJWUPLKSA-N	1	1	337.445	0.961	40	30		ECEBMO