smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NC/C=C/[C@@](N)(CF)C(=O)[O-]	ZINC000005112533	560200544	/nfs/dbraw/zinc/20/05/44/560200544.db2.gz	UDWPEHOXJIIOEY-QOHHWTFISA-N	0	1	204.205	-1.432	10	30	in-vitro	BAEEMN
NC(=[NH2+])NC/C=C/[C@](N)(CF)C(=O)[O-]	ZINC000005112541	560200562	/nfs/dbraw/zinc/20/05/62/560200562.db2.gz	UDWPEHOXJIIOEY-HIXXPVPXSA-N	0	1	204.205	-1.432	10	30	in-vitro	BAEEMN
NC(=S)NNC1=NC(N)=NC2=NC=N[C@H]21	ZINC000005836601	181339610	/nfs/dbraw/zinc/33/96/10/181339610.db2.gz	XDEQBMRYGWKDDA-UWTATZPHSA-N	0	1	224.253	-1.729	10	30		BAEEMN
NC(=S)NNC1=NC(N)=NC2=NC=N[C@@H]21	ZINC000005837805	181339009	/nfs/dbraw/zinc/33/90/09/181339009.db2.gz	XDEQBMRYGWKDDA-REOHCLBHSA-N	0	1	224.253	-1.729	10	30		BAEEMN
C#CCNC(=O)[C@H](N)CCS(C)(=O)=O	ZINC000019507297	188003170	/nfs/dbraw/zinc/00/31/70/188003170.db2.gz	WECTWAMDEKKSDN-SSDOTTSWSA-N	0	1	218.278	-1.502	10	30		BAEEMN
C#CCNC(=O)[C@@H](N)CCS(C)(=O)=O	ZINC000019507299	188172802	/nfs/dbraw/zinc/17/28/02/188172802.db2.gz	WECTWAMDEKKSDN-ZETCQYMHSA-N	0	1	218.278	-1.502	10	30		BAEEMN
C#CCNCc1cn(C)c(=O)n(C)c1=O	ZINC000020084717	188175547	/nfs/dbraw/zinc/17/55/47/188175547.db2.gz	RLNBDINGQYSJOX-UHFFFAOYSA-N	0	1	207.233	-1.193	10	30		BAEEMN
NC(N=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000026947243	188356959	/nfs/dbraw/zinc/35/69/59/188356959.db2.gz	ZRHZMTIGDNNBIE-YFKPBYRVSA-N	0	1	204.230	-1.138	10	30		BAEEMN
C#CCN1CCN(C(=O)CNC(=O)CN)CC1	ZINC000037822835	188152936	/nfs/dbraw/zinc/15/29/36/188152936.db2.gz	XEUCGDYQEUIJKK-UHFFFAOYSA-N	0	1	238.291	-2.161	10	30		BAEEMN
N#CCCN(CCC#N)C(=O)CNC(=O)CN	ZINC000037825580	188287804	/nfs/dbraw/zinc/28/78/04/188287804.db2.gz	RJQNNGVPHRZAMK-UHFFFAOYSA-N	0	1	237.263	-1.283	10	30		BAEEMN
C#CCN(C(=O)CN)[C@@H]1CCS(=O)(=O)C1	ZINC000037825684	166151394	/nfs/dbraw/zinc/15/13/94/166151394.db2.gz	PFCFGOUSMFUMEK-MRVPVSSYSA-N	0	1	230.289	-1.406	10	30		BAEEMN
C#CCN(C(=O)CN)[C@H]1CCS(=O)(=O)C1	ZINC000037825685	166152884	/nfs/dbraw/zinc/15/28/84/166152884.db2.gz	PFCFGOUSMFUMEK-QMMMGPOBSA-N	0	1	230.289	-1.406	10	30		BAEEMN
C#CCN(C(=O)[C@@H](C)N)[C@@H]1CCS(=O)(=O)C1	ZINC000037825711	188152664	/nfs/dbraw/zinc/15/26/64/188152664.db2.gz	UXXRKQFEURTDDG-RKDXNWHRSA-N	0	1	244.316	-1.018	10	30		BAEEMN
C#CCN(C(=O)[C@@H](C)N)[C@H]1CCS(=O)(=O)C1	ZINC000037825713	188153039	/nfs/dbraw/zinc/15/30/39/188153039.db2.gz	UXXRKQFEURTDDG-BDAKNGLRSA-N	0	1	244.316	-1.018	10	30		BAEEMN
C#CC(=O)N(C)CC(=O)N1CCNCC1	ZINC000038031209	166108354	/nfs/dbraw/zinc/10/83/54/166108354.db2.gz	LSJFKJXNEQPOAZ-UHFFFAOYSA-N	0	1	209.249	-1.490	10	30		BAEEMN
NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439641	571761842	/nfs/dbraw/zinc/76/18/42/571761842.db2.gz	TWXZVVXRRRRSLT-IMJSIDKUSA-N	0	1	235.265	-2.312	10	30	endogenous,in-man	BAEEMN
NC(=O)C[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027138	571766408	/nfs/dbraw/zinc/76/64/08/571766408.db2.gz	TWXZVVXRRRRSLT-IUYQGCFVSA-N	0	1	235.265	-2.312	10	30	endogenous,in-man	BAEEMN
NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027752	571769211	/nfs/dbraw/zinc/76/92/11/571769211.db2.gz	TWXZVVXRRRRSLT-DMTCNVIQSA-N	0	1	235.265	-2.312	10	30	endogenous,in-man	BAEEMN
NC(=O)C[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027761	571768919	/nfs/dbraw/zinc/76/89/19/571768919.db2.gz	TWXZVVXRRRRSLT-QWWZWVQMSA-N	0	1	235.265	-2.312	10	30	endogenous,in-man	BAEEMN
N/C(=N\O)NC1CCS(=O)(=O)CC1	ZINC000052833802	353109169	/nfs/dbraw/zinc/10/91/69/353109169.db2.gz	KLGPYELQBWJGDP-UHFFFAOYSA-N	0	1	207.255	-1.143	10	30		BAEEMN
CN(/C(N)=N/O)[C@@H]1CCS(=O)(=O)C1	ZINC000052833829	353109087	/nfs/dbraw/zinc/10/90/87/353109087.db2.gz	GOAMETBYFAHQCD-RXMQYKEDSA-N	0	1	207.255	-1.191	10	30		BAEEMN
CN(/C(N)=N/O)[C@H]1CCS(=O)(=O)C1	ZINC000052833831	353109113	/nfs/dbraw/zinc/10/91/13/353109113.db2.gz	GOAMETBYFAHQCD-YFKPBYRVSA-N	0	1	207.255	-1.191	10	30		BAEEMN
N/C(=N\O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000052833880	353109055	/nfs/dbraw/zinc/10/90/55/353109055.db2.gz	VXKZIXSMUXIUKO-YFKPBYRVSA-N	0	1	207.255	-1.285	10	30		BAEEMN
N/C(=N\O)NC[C@H]1CCS(=O)(=O)C1	ZINC000052833881	353108959	/nfs/dbraw/zinc/10/89/59/353108959.db2.gz	VXKZIXSMUXIUKO-RXMQYKEDSA-N	0	1	207.255	-1.285	10	30		BAEEMN
COCCN(C)CCNC(=O)C(=O)NCC#N	ZINC000061380914	174275915	/nfs/dbraw/zinc/27/59/15/174275915.db2.gz	OVWYOXJAVBQDNX-UHFFFAOYSA-N	0	1	242.279	-1.679	10	30		BAEEMN
N#Cc1ncn(CC(=O)N2CCNCC2)n1	ZINC000061842217	181175834	/nfs/dbraw/zinc/17/58/34/181175834.db2.gz	XSGWRDPCPJHUKY-UHFFFAOYSA-N	0	1	220.236	-1.418	10	30		BAEEMN
N#C[C@H]1CCC[C@H]1NC(=O)CNC(=O)CN	ZINC000061890698	181069626	/nfs/dbraw/zinc/06/96/26/181069626.db2.gz	HZVVSEYOKFVDRZ-HTQZYQBOSA-N	0	1	224.264	-1.130	10	30		BAEEMN
N#C[C@@H]1CCC[C@H]1NC(=O)CNC(=O)CN	ZINC000061890699	181060300	/nfs/dbraw/zinc/06/03/00/181060300.db2.gz	HZVVSEYOKFVDRZ-JGVFFNPUSA-N	0	1	224.264	-1.130	10	30		BAEEMN
N#C[C@H]1CCC[C@@H]1NC(=O)CNC(=O)CN	ZINC000061890700	181069069	/nfs/dbraw/zinc/06/90/69/181069069.db2.gz	HZVVSEYOKFVDRZ-SFYZADRCSA-N	0	1	224.264	-1.130	10	30		BAEEMN
N#C[C@@H]1CCC[C@@H]1NC(=O)CNC(=O)CN	ZINC000061890701	181059476	/nfs/dbraw/zinc/05/94/76/181059476.db2.gz	HZVVSEYOKFVDRZ-YUMQZZPRSA-N	0	1	224.264	-1.130	10	30		BAEEMN
CC(=NO)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1	ZINC000068199892	187274834	/nfs/dbraw/zinc/27/48/34/187274834.db2.gz	AMXVYJYMZLDINS-RSWLNLDNSA-N	0	1	245.235	-1.645	10	30		BAEEMN
C#CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000069769330	373732815	/nfs/dbraw/zinc/73/28/15/373732815.db2.gz	QFHBCXMTFXJODR-SFYZADRCSA-N	0	1	203.263	-1.243	10	30		BAEEMN
C#CCCN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000069769372	373732577	/nfs/dbraw/zinc/73/25/77/373732577.db2.gz	QFHBCXMTFXJODR-YUMQZZPRSA-N	0	1	203.263	-1.243	10	30		BAEEMN
C#CCCN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000069769374	398227124	/nfs/dbraw/zinc/22/71/24/398227124.db2.gz	QFHBCXMTFXJODR-HTQZYQBOSA-N	0	1	203.263	-1.243	10	30		BAEEMN
C#CCCN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000069769376	373732845	/nfs/dbraw/zinc/73/28/45/373732845.db2.gz	QFHBCXMTFXJODR-JGVFFNPUSA-N	0	1	203.263	-1.243	10	30		BAEEMN
COCCN1CCN(C/C(N)=N/O)CC1	ZINC000070130970	174309006	/nfs/dbraw/zinc/30/90/06/174309006.db2.gz	SNPYGVQOJQKCGT-UHFFFAOYSA-N	0	1	216.285	-1.003	10	30		BAEEMN
COCCN(CCC#N)C(=O)CNC(=O)CN	ZINC000071231725	174289175	/nfs/dbraw/zinc/28/91/75/174289175.db2.gz	ZKVGAXUBVOZCDJ-UHFFFAOYSA-N	0	1	242.279	-1.550	10	30		BAEEMN
N=C(NC(N)=[NH2+])SCCS(=O)(=O)[O-]	ZINC000077293201	181185461	/nfs/dbraw/zinc/18/54/61/181185461.db2.gz	MFFQNMFIVBUMBX-UHFFFAOYSA-N	0	1	226.283	-1.184	10	30	in-vitro	BAEEMN
C#CC[C@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000083372906	166206740	/nfs/dbraw/zinc/20/67/40/166206740.db2.gz	VOYOKDYXVGWOCG-IUCAKERBSA-N	0	1	244.316	-1.112	10	30		BAEEMN
C#CC[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000083372907	166206779	/nfs/dbraw/zinc/20/67/79/166206779.db2.gz	VOYOKDYXVGWOCG-BDAKNGLRSA-N	0	1	244.316	-1.112	10	30		BAEEMN
C#CC[C@H](N)C(=O)N1CCS(=O)CC1	ZINC000128595291	353291756	/nfs/dbraw/zinc/29/17/56/353291756.db2.gz	JQWGMFWBCQQKSR-QMMMGPOBSA-N	0	1	214.290	-1.072	10	30		BAEEMN
C#CC[C@@H](N)C(=O)N1CCS(=O)CC1	ZINC000128595522	353301985	/nfs/dbraw/zinc/30/19/85/353301985.db2.gz	JQWGMFWBCQQKSR-MRVPVSSYSA-N	0	1	214.290	-1.072	10	30		BAEEMN
CC(=O)OC1(OC(C)=O)CC(=O)N(O)C1=O	ZINC000166743396	343751624	/nfs/dbraw/zinc/75/16/24/343751624.db2.gz	FAPKFNFAXDHWDG-UHFFFAOYSA-N	0	1	231.160	-1.043	10	30		BAEEMN
C#CCNC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO	ZINC000184737612	324177770	/nfs/dbraw/zinc/17/77/70/324177770.db2.gz	ZBJGIYLJMBSBGI-IVZWLZJFSA-N	0	1	226.276	-1.448	10	30		BAEEMN
C=C(C)N[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1O	ZINC000221505429	350213505	/nfs/dbraw/zinc/21/35/05/350213505.db2.gz	BZQFGDMOQWFULP-NXRLNHOXSA-N	0	1	203.238	-1.063	10	30		BAEEMN
N/C(=N\O)N1CCCS(=O)(=O)CC1	ZINC000236215369	350732194	/nfs/dbraw/zinc/73/21/94/350732194.db2.gz	KZTFNKFTGIKVGZ-UHFFFAOYSA-N	0	1	207.255	-1.189	10	30		BAEEMN
C#CCNC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO	ZINC000249378532	388718913	/nfs/dbraw/zinc/71/89/13/388718913.db2.gz	ZBJGIYLJMBSBGI-AEJSXWLSSA-N	0	1	226.276	-1.448	10	30		BAEEMN
CN(CC#N)[C@@H]1CS(=O)(=O)C[C@H]1N	ZINC000306560896	372035560	/nfs/dbraw/zinc/03/55/60/372035560.db2.gz	RWIVMGSCRDBYQM-RNFRBKRXSA-N	0	1	203.267	-1.434	10	30		BAEEMN
CN(C)C(N(C)C)=[n+]1[n-][n+]([O-])c2c1=CC=CN2	ZINC000575418052	387026418	/nfs/dbraw/zinc/02/64/18/387026418.db2.gz	UTIUYYWYPFDZPG-UHFFFAOYSA-N	0	1	237.287	-1.179	10	30		BAEEMN
O=C[C@H]1Nc2c([N+](=O)[O-])c(=O)[nH]c(=O)n2[C@@H]1O	ZINC000584659591	358311382	/nfs/dbraw/zinc/31/13/82/358311382.db2.gz	LLWANZLSGYZFEB-GESIXKRJSA-N	0	1	242.147	-1.659	10	30		BAEEMN
O=C[C@H]1Nc2c([N+](=O)[O-])c(=O)[nH]c(=O)n2[C@H]1O	ZINC000584659592	358311346	/nfs/dbraw/zinc/31/13/46/358311346.db2.gz	LLWANZLSGYZFEB-IPSUSAMASA-N	0	1	242.147	-1.659	10	30		BAEEMN
O=C[C@@H]1Nc2c([N+](=O)[O-])c(=O)[nH]c(=O)n2[C@@H]1O	ZINC000584659593	358311369	/nfs/dbraw/zinc/31/13/69/358311369.db2.gz	LLWANZLSGYZFEB-LBNWCAIBSA-N	0	1	242.147	-1.659	10	30		BAEEMN
O=C[C@@H]1Nc2c([N+](=O)[O-])c(=O)[nH]c(=O)n2[C@H]1O	ZINC000584659595	358311311	/nfs/dbraw/zinc/31/13/11/358311311.db2.gz	LLWANZLSGYZFEB-TXXFKFMOSA-N	0	1	242.147	-1.659	10	30		BAEEMN
COCC#CCN1CCC[C@](O)(C(N)=O)C1	ZINC000671556220	487618758	/nfs/dbraw/zinc/61/87/58/487618758.db2.gz	BAIUWYRALHWGHV-LLVKDONJSA-N	0	1	226.276	-1.052	10	30		BAEEMN
COCC#CCN1CCC[C@@](O)(C(N)=O)C1	ZINC000671556221	487618839	/nfs/dbraw/zinc/61/88/39/487618839.db2.gz	BAIUWYRALHWGHV-NSHDSACASA-N	0	1	226.276	-1.052	10	30		BAEEMN
CC#CC[C@@H](N)C(=O)N1CC[C@@H]1C(N)=O	ZINC000757162012	586432495	/nfs/dbraw/zinc/43/24/95/586432495.db2.gz	WLODJGRCQCCQJG-HTQZYQBOSA-N	0	1	209.249	-1.187	10	30		BAEEMN
CC#CC[C@H](N)C(=O)N1CC[C@@H]1C(N)=O	ZINC000757162019	586431297	/nfs/dbraw/zinc/43/12/97/586431297.db2.gz	WLODJGRCQCCQJG-JGVFFNPUSA-N	0	1	209.249	-1.187	10	30		BAEEMN
CC#CC[C@@H](N)C(=O)N1CC[C@H]1C(N)=O	ZINC000757162022	586431487	/nfs/dbraw/zinc/43/14/87/586431487.db2.gz	WLODJGRCQCCQJG-SFYZADRCSA-N	0	1	209.249	-1.187	10	30		BAEEMN
CC#CC[C@H](N)C(=O)N1CC[C@H]1C(N)=O	ZINC000757162024	586431609	/nfs/dbraw/zinc/43/16/09/586431609.db2.gz	WLODJGRCQCCQJG-YUMQZZPRSA-N	0	1	209.249	-1.187	10	30		BAEEMN