smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=CC(=O)NN1CCN(C)CC1)NN1CC[NH+](C)CC1	ZINC000005620786	170121072	/nfs/dbraw/zinc/12/10/72/170121072.db2.gz	YIQJCCWMSAOYEC-FYWRMAATSA-N	1	1	296.419	-0.722	40	30		CBEBMO
C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCCOC)O1	ZINC000030878920	351375516	/nfs/dbraw/zinc/37/55/16/351375516.db2.gz	LMPLZHFNVGKLIL-IHRRRGAJSA-N	1	1	298.383	-0.387	40	30	biogenic,in-vitro	CBEBMO
CC(=NNC(=N)N)c1cccc(C(C)=NNC(N)=[NH2+])n1	ZINC000017120240	351346332	/nfs/dbraw/zinc/34/63/32/351346332.db2.gz	WUMBAJNOZBGXMF-MRQPLPDMSA-N	1	1	275.320	-0.504	40	30		CBEBMO
[NH3+][C@@H](CCCC[N@@H+]1[C@@H](C=O)CC[C@@H]1CO)C(=O)[O-]	ZINC000263619588	220261382	/nfs/dbraw/zinc/26/13/82/220261382.db2.gz	ZKXCGDKQGVGXIB-MXWKQRLJSA-N	1	1	258.318	-0.407	40	30		CBEBMO
CC(C)(C#N)OC[C@@H](O)CN1CC[NH+](CCO)CC1	ZINC000027534027	351368597	/nfs/dbraw/zinc/36/85/97/351368597.db2.gz	QTCWGPZOMACYKV-LBPRGKRZSA-N	1	1	271.361	-0.724	40	30		CBEBMO
CC(C)(C#N)OC[C@@H](O)C[NH+]1CCN(CCO)CC1	ZINC000027534027	351368599	/nfs/dbraw/zinc/36/85/99/351368599.db2.gz	QTCWGPZOMACYKV-LBPRGKRZSA-N	1	1	271.361	-0.724	40	30		CBEBMO
C=CCN1CC[N@@H+](C)C2(CCN(C(=O)COC)CC2)C1=O	ZINC000096230084	419475459	/nfs/dbraw/zinc/47/54/59/419475459.db2.gz	XXLKYISHRYXHPA-UHFFFAOYSA-N	1	1	295.383	-0.046	40	30		CBEBMO
C=CCN1CC[N@H+](C)C2(CCN(C(=O)COC)CC2)C1=O	ZINC000096230084	419475471	/nfs/dbraw/zinc/47/54/71/419475471.db2.gz	XXLKYISHRYXHPA-UHFFFAOYSA-N	1	1	295.383	-0.046	40	30		CBEBMO
C(=CN=NC1NCCCCN1)N=NC1=[NH+]CCCCN1	ZINC000018179072	351348206	/nfs/dbraw/zinc/34/82/06/351348206.db2.gz	VEHLEFMUUOFRLQ-BEQMOXJMSA-N	1	1	278.364	-0.384	40	30		CBEBMO
[NH3+][C@@H](CCCC[N@@H+]1[C@@H](C=O)CC[C@H]1CO)C(=O)[O-]	ZINC000209812726	372866876	/nfs/dbraw/zinc/86/68/76/372866876.db2.gz	ZKXCGDKQGVGXIB-VWYCJHECSA-N	1	1	258.318	-0.407	40	30		CBEBMO
[NH3+][C@@H](CCCC[N@H+]1[C@@H](CO)CC[C@H]1C=O)C(=O)[O-]	ZINC000263619587	372914288	/nfs/dbraw/zinc/91/42/88/372914288.db2.gz	ZKXCGDKQGVGXIB-AXFHLTTASA-N	1	1	258.318	-0.407	40	30		CBEBMO
C(=CN=NC1NCCCCN1)N=NC1=[NH+]CCCCN1	ZINC000008665439	170344674	/nfs/dbraw/zinc/34/46/74/170344674.db2.gz	VEHLEFMUUOFRLQ-BUOZRGFLSA-N	1	1	278.364	-0.384	40	30		CBEBMO
C#CCNC(=O)[C@H]1O[C@H](CC[N@H+](C)CC#C)CC[C@@H]1O	ZINC000030879163	544417896	/nfs/dbraw/zinc/41/78/96/544417896.db2.gz	HGIIYTPBHDDCEC-IHRRRGAJSA-N	1	1	278.352	-0.401	40	30	biogenic,in-vitro	CBEBMO
O=C([C@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCOCC1	ZINC000242688555	372881673	/nfs/dbraw/zinc/88/16/73/372881673.db2.gz	VSIHVJRZLXDJMU-RYUDHWBXSA-N	1	1	254.330	-0.044	40	30		CBEBMO
C(=CN=NC1NCCCCN1)N=NC1=[NH+]CCCCN1	ZINC000104309836	351790319	/nfs/dbraw/zinc/79/03/19/351790319.db2.gz	VEHLEFMUUOFRLQ-XFQWXJFMSA-N	1	1	278.364	-0.384	40	30		CBEBMO
O=C([C@@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCOCC1	ZINC000242688554	372882005	/nfs/dbraw/zinc/88/20/05/372882005.db2.gz	VSIHVJRZLXDJMU-NEPJUHHUSA-N	1	1	254.330	-0.044	40	30		CBEBMO
NC(=[NH2+])NC(=[NH2+])Nc1ccccc1S(=O)(=O)[O-]	ZINC000006021176	170169227	/nfs/dbraw/zinc/16/92/27/170169227.db2.gz	RUUVCKWSSKBELH-UHFFFAOYSA-N	1	1	257.275	-0.637	40	30		CBEBMO
CC(C)(C#N)OC[C@H](O)CN1CC[NH+](CCO)CC1	ZINC000027534030	351368413	/nfs/dbraw/zinc/36/84/13/351368413.db2.gz	QTCWGPZOMACYKV-GFCCVEGCSA-N	1	1	271.361	-0.724	40	30		CBEBMO
CC(C)(C#N)OC[C@H](O)C[NH+]1CCN(CCO)CC1	ZINC000027534030	351368415	/nfs/dbraw/zinc/36/84/15/351368415.db2.gz	QTCWGPZOMACYKV-GFCCVEGCSA-N	1	1	271.361	-0.724	40	30		CBEBMO
CC(=NNC(=N)N)c1cccc(C(C)=NNC(N)=[NH2+])n1	ZINC000017120243	351346709	/nfs/dbraw/zinc/34/67/09/351346709.db2.gz	WUMBAJNOZBGXMF-XQOBZHGLSA-N	1	1	275.320	-0.504	40	30		CBEBMO
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)[N@@H+]1C	ZINC000022923466	351356981	/nfs/dbraw/zinc/35/69/81/351356981.db2.gz	AYZKMMGUTNRQPU-SCRDCRAPSA-N	1	1	292.383	-0.981	40	30	biogenic,in-vitro	CBEBMO
[NH3+][C@@H](CCCC[N@@H+]1[C@H](C=O)CC[C@H]1CO)C(=O)[O-]	ZINC000209812756	372866651	/nfs/dbraw/zinc/86/66/51/372866651.db2.gz	ZKXCGDKQGVGXIB-DCAQKATOSA-N	1	1	258.318	-0.407	40	30		CBEBMO
C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	ZINC000020503931	351353431	/nfs/dbraw/zinc/35/34/31/351353431.db2.gz	SKRPBSTWXBATNS-MELADBBJSA-N	1	1	299.440	-0.189	40	30	biogenic,in-vitro	CBEBMO
C#CCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)C1CC1	ZINC000096113112	185101633	/nfs/dbraw/zinc/10/16/33/185101633.db2.gz	DSTOGMJMEPWLAU-NWDGAFQWSA-N	1	1	263.341	-0.275	40	30	biogenic,in-vitro	CBEBMO
C#CCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)C1CC1	ZINC000096113112	185101634	/nfs/dbraw/zinc/10/16/34/185101634.db2.gz	DSTOGMJMEPWLAU-NWDGAFQWSA-N	1	1	263.341	-0.275	40	30	biogenic,in-vitro	CBEBMO