smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](N)C(=O)N[C@H](CO)[C@@H](O)[C@H](N)C=O	ZINC000001563097	560182288	/nfs/dbraw/zinc/18/22/88/560182288.db2.gz	KBSVAZCLQHOLKP-GBNDHIKLSA-N	0	3	219.241	-3.302	10	30	in-vitro	BAEEHN
NC(=O)NC(=O)C[n+]1ccc(/C=N/[O-])cc1	ZINC000001920164	181255478	/nfs/dbraw/zinc/25/54/78/181255478.db2.gz	NEXZMEBFRIPDFC-UHFFFAOYSA-O	0	3	223.212	-1.023	10	30		BAEEHN
COCCNC(=[NH2+])NCC[C@H](N)C(=O)[O-]	ZINC000013647917	174083877	/nfs/dbraw/zinc/08/38/77/174083877.db2.gz	CYZQWSXHWZGQCK-LURJTMIESA-N	0	3	218.257	-1.661	10	30		BAEEHN
N=C(N)NN=Cc1ccnc(C(=N)N)n1	ZINC000013861136	181188518	/nfs/dbraw/zinc/18/85/18/181188518.db2.gz	NYQJOMOBQZPZLE-QLKAYGNNSA-N	0	3	206.213	-1.422	10	30		BAEEHN
N=C(N)NN=Cc1nccc(C(=N)N)n1	ZINC000013861137	181187802	/nfs/dbraw/zinc/18/78/02/181187802.db2.gz	GKRVPBRMENPBRU-QLKAYGNNSA-N	0	3	206.213	-1.422	10	30		BAEEHN
NCCNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000016052635	181356854	/nfs/dbraw/zinc/35/68/54/181356854.db2.gz	ZLIQDFHJGBHZAQ-JWXFUTCRSA-N	0	3	219.241	-3.610	10	30	in-vitro	BAEEHN
N#CCN(CC#N)S(=O)(=O)N1CCNCC1	ZINC000020247530	181040839	/nfs/dbraw/zinc/04/08/39/181040839.db2.gz	NJSLWOWJVCUHAG-UHFFFAOYSA-N	0	3	243.292	-1.514	10	30		BAEEHN
N#CCN(CC#N)C(=O)CN1CCNCC1	ZINC000020521136	181039600	/nfs/dbraw/zinc/03/96/00/181039600.db2.gz	YSOPEAGIVLMWHK-UHFFFAOYSA-N	0	3	221.264	-1.233	10	30		BAEEHN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	ZINC000027305410	383920431	/nfs/dbraw/zinc/92/04/31/383920431.db2.gz	HWMNNLGUQVZSHU-OKNNCHMLSA-N	0	3	219.237	-2.045	10	30		BAEEHN
NCCNC(NCC(=O)[O-])=[NH+]CCN	ZINC000028240556	181392610	/nfs/dbraw/zinc/39/26/10/181392610.db2.gz	JYDJRUZTMNQQRJ-UHFFFAOYSA-N	0	3	203.246	-2.476	10	30		BAEEHN
N[C@@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000035307755	571752657	/nfs/dbraw/zinc/75/26/57/571752657.db2.gz	WXOFKRKAHJQKLT-BQBZGAKWSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
C#CCN(C(=O)CCN)[C@@H]1CCS(=O)(=O)C1	ZINC000037825700	166152258	/nfs/dbraw/zinc/15/22/58/166152258.db2.gz	PYIFNIJGBQHTKA-SECBINFHSA-N	0	3	244.316	-1.016	10	30		BAEEHN
C#CCN(C(=O)CCN)[C@H]1CCS(=O)(=O)C1	ZINC000037825701	166152922	/nfs/dbraw/zinc/15/29/22/166152922.db2.gz	PYIFNIJGBQHTKA-VIFPVBQESA-N	0	3	244.316	-1.016	10	30		BAEEHN
C#CCN(C(=O)CNC)[C@@H]1CCS(=O)(=O)C1	ZINC000037825730	166151317	/nfs/dbraw/zinc/15/13/17/166151317.db2.gz	DCHZHGPIYKEKQS-SECBINFHSA-N	0	3	244.316	-1.145	10	30		BAEEHN
C#CCN(C(=O)CNC)[C@H]1CCS(=O)(=O)C1	ZINC000037825731	166151961	/nfs/dbraw/zinc/15/19/61/166151961.db2.gz	DCHZHGPIYKEKQS-VIFPVBQESA-N	0	3	244.316	-1.145	10	30		BAEEHN
N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439624	571761899	/nfs/dbraw/zinc/76/18/99/571761899.db2.gz	QBGPXOGXCVKULO-BQBZGAKWSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N#CCNS(=O)(=O)N1CCNCC1	ZINC000040862276	181043407	/nfs/dbraw/zinc/04/34/07/181043407.db2.gz	NUBDAXCDGDOWRO-UHFFFAOYSA-N	0	3	204.255	-1.750	10	30		BAEEHN
N#CCNC(=O)C(=O)N[C@@H]1CCN2CCC[C@H]12	ZINC000049570167	181042229	/nfs/dbraw/zinc/04/22/29/181042229.db2.gz	CWVPECJKRVEQHU-RKDXNWHRSA-N	0	3	236.275	-1.021	10	30		BAEEHN
N#CCNC(=O)C(=O)N[C@@H]1CCN2CCC[C@@H]12	ZINC000049570168	181041908	/nfs/dbraw/zinc/04/19/08/181041908.db2.gz	CWVPECJKRVEQHU-BDAKNGLRSA-N	0	3	236.275	-1.021	10	30		BAEEHN
N#CCNC(=O)C(=O)N[C@H]1CCN2CCC[C@H]12	ZINC000049570169	181042012	/nfs/dbraw/zinc/04/20/12/181042012.db2.gz	CWVPECJKRVEQHU-DTWKUNHWSA-N	0	3	236.275	-1.021	10	30		BAEEHN
N#CCNC(=O)C(=O)N[C@H]1CCN2CCC[C@@H]12	ZINC000049570170	181041780	/nfs/dbraw/zinc/04/17/80/181041780.db2.gz	CWVPECJKRVEQHU-IUCAKERBSA-N	0	3	236.275	-1.021	10	30		BAEEHN
NCC#Cc1cncc(C(=O)NCC(N)=O)c1	ZINC000049629269	181348282	/nfs/dbraw/zinc/34/82/82/181348282.db2.gz	QVBGLUSTGZUGJV-UHFFFAOYSA-N	0	3	232.243	-1.393	10	30		BAEEHN
CNC(=O)CNC(=O)c1cncc(C#CCN)c1	ZINC000049629425	173276948	/nfs/dbraw/zinc/27/69/48/173276948.db2.gz	RGZKROZNSRDQKO-UHFFFAOYSA-N	0	3	246.270	-1.132	10	30		BAEEHN
NCC#Cc1cncc(C(=O)NCCC(N)=O)c1	ZINC000049629487	181348885	/nfs/dbraw/zinc/34/88/85/181348885.db2.gz	PCHCDTUCNLWIPD-UHFFFAOYSA-N	0	3	246.270	-1.003	10	30		BAEEHN
C[C@@H](NC(=O)c1cncc(C#CCN)c1)C(N)=O	ZINC000049629497	175852013	/nfs/dbraw/zinc/85/20/13/175852013.db2.gz	YENVVSPWSGQEPM-MRVPVSSYSA-N	0	3	246.270	-1.005	10	30		BAEEHN
N[C@@H](CCCC[NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050026805	571764853	/nfs/dbraw/zinc/76/48/53/571764853.db2.gz	QBGPXOGXCVKULO-NKWVEPMBSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N[C@@H](CS)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027056	571766371	/nfs/dbraw/zinc/76/63/71/571766371.db2.gz	WXOFKRKAHJQKLT-NKWVEPMBSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N[C@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027378	571767311	/nfs/dbraw/zinc/76/73/11/571767311.db2.gz	QBGPXOGXCVKULO-RQJHMYQMSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N[C@H](CCCC[NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027386	571767467	/nfs/dbraw/zinc/76/74/67/571767467.db2.gz	QBGPXOGXCVKULO-RNFRBKRXSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N[C@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027491	571767458	/nfs/dbraw/zinc/76/74/58/571767458.db2.gz	WXOFKRKAHJQKLT-RQJHMYQMSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
N[C@H](CS)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027532	571768326	/nfs/dbraw/zinc/76/83/26/571768326.db2.gz	WXOFKRKAHJQKLT-RNFRBKRXSA-N	0	3	249.336	-1.058	10	30	endogenous,in-man	BAEEHN
C#CCNCCN1CCS(=O)(=O)CC1	ZINC000053383686	166188143	/nfs/dbraw/zinc/18/81/43/166188143.db2.gz	RDWRIJXJPWGHTM-UHFFFAOYSA-N	0	3	216.306	-1.060	10	30		BAEEHN
C#CCNCCn1ccn(C)c(=O)c1=O	ZINC000061797391	166188064	/nfs/dbraw/zinc/18/80/64/166188064.db2.gz	QAMQVCVOCAHPIZ-UHFFFAOYSA-N	0	3	207.233	-1.230	10	30		BAEEHN
N#Cc1ncn(CC(=O)N2CCCNCC2)n1	ZINC000061842220	181176151	/nfs/dbraw/zinc/17/61/51/181176151.db2.gz	DWGCCDQWKPHBHF-UHFFFAOYSA-N	0	3	234.263	-1.028	10	30		BAEEHN
CNC(=O)CNC(=O)c1ccc(C#CCN)cn1	ZINC000061871893	173276562	/nfs/dbraw/zinc/27/65/62/173276562.db2.gz	QRVWEOGWYRANGS-UHFFFAOYSA-N	0	3	246.270	-1.132	10	30		BAEEHN
N#CCNC(=O)Cn1nc2c(cc1=O)CNCC2	ZINC000063169753	181042687	/nfs/dbraw/zinc/04/26/87/181042687.db2.gz	YGUUGUUZFYOEKB-UHFFFAOYSA-N	0	3	247.258	-1.471	10	30		BAEEHN
C#CC[C@H](N)C(=O)NCCOCCO	ZINC000083343357	166206145	/nfs/dbraw/zinc/20/61/45/166206145.db2.gz	NJQTXOFDNMIBJN-QMMMGPOBSA-N	0	3	200.238	-1.538	10	30		BAEEHN
C#CC[C@H](N)C(=O)NCCN1CCOCC1	ZINC000083354013	166206344	/nfs/dbraw/zinc/20/63/44/166206344.db2.gz	NLYOFVPUAASAOQ-JTQLQIEISA-N	0	3	225.292	-1.215	10	30		BAEEHN
N[C@]1(O)CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]	ZINC000095936431	384414963	/nfs/dbraw/zinc/41/49/63/384414963.db2.gz	YETMYMRNRAKMGJ-XVKPBYJWSA-N	0	3	226.232	-1.109	10	30		BAEEHN
N[C@@]1(O)CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]	ZINC000095936432	384414073	/nfs/dbraw/zinc/41/40/73/384414073.db2.gz	YETMYMRNRAKMGJ-OIBJUYFYSA-N	0	3	226.232	-1.109	10	30		BAEEHN
NC[C@]1([C@H](O)C=O)CCS(=O)(=O)C1	ZINC000167533365	346264741	/nfs/dbraw/zinc/26/47/41/346264741.db2.gz	RAAJUZGBIHKFKL-RNFRBKRXSA-N	0	3	207.251	-1.690	10	30		BAEEHN
NC[C@@]1([C@H](O)C=O)CCS(=O)(=O)C1	ZINC000167533481	346264728	/nfs/dbraw/zinc/26/47/28/346264728.db2.gz	RAAJUZGBIHKFKL-RQJHMYQMSA-N	0	3	207.251	-1.690	10	30		BAEEHN
NC[C@]1([C@@H](O)C=O)CCS(=O)(=O)C1	ZINC000167533577	346264617	/nfs/dbraw/zinc/26/46/17/346264617.db2.gz	RAAJUZGBIHKFKL-NKWVEPMBSA-N	0	3	207.251	-1.690	10	30		BAEEHN
NC[C@@]1([C@@H](O)C=O)CCS(=O)(=O)C1	ZINC000167533687	346264532	/nfs/dbraw/zinc/26/45/32/346264532.db2.gz	RAAJUZGBIHKFKL-BQBZGAKWSA-N	0	3	207.251	-1.690	10	30		BAEEHN
COC(COS(=O)(=O)ONC(=N)N)OC	ZINC000211950885	385700879	/nfs/dbraw/zinc/70/08/79/385700879.db2.gz	JUJMGTAADJXQAG-UHFFFAOYSA-N	0	3	243.241	-1.928	10	30		BAEEHN
CN1CCN(C)[C@@H](CN/C(N)=N/O)C1	ZINC000225372524	350360363	/nfs/dbraw/zinc/36/03/63/350360363.db2.gz	VGIQAFAEOAFKDS-ZETCQYMHSA-N	0	3	201.274	-1.474	10	30		BAEEHN
N/C(=N\O)N1CCCN(CCO)CC1	ZINC000227380122	371849433	/nfs/dbraw/zinc/84/94/33/371849433.db2.gz	MIQJZTUOMCJFDL-UHFFFAOYSA-N	0	3	202.258	-1.310	10	30		BAEEHN
CN(CCC#N)S(=O)(=O)N(C)C1CNC1	ZINC000261557037	536299941	/nfs/dbraw/zinc/29/99/41/536299941.db2.gz	WSQKHVBXNFECKX-UHFFFAOYSA-N	0	3	232.309	-1.020	10	30		BAEEHN
C#CCNC(=O)CC[C@H](N)C(=O)NCC#C	ZINC000584610771	358274213	/nfs/dbraw/zinc/27/42/13/358274213.db2.gz	HQYZRKKPTJIKQC-VIFPVBQESA-N	0	3	221.260	-1.407	10	30		BAEEHN
C=C(C)C(=O)NCCNC(=O)[C@H](N)CN	ZINC000584646212	358331224	/nfs/dbraw/zinc/33/12/24/358331224.db2.gz	QIWJRMSAQQFSDY-SSDOTTSWSA-N	0	3	214.269	-1.919	10	30		BAEEHN
C=C(C)C(=O)NCCNC(=O)[C@@H](N)CN	ZINC000584646213	358331208	/nfs/dbraw/zinc/33/12/08/358331208.db2.gz	QIWJRMSAQQFSDY-ZETCQYMHSA-N	0	3	214.269	-1.919	10	30		BAEEHN
C=CCNC(=O)CNC(=O)[C@@H]1CNCCOC1	ZINC000643779513	384058261	/nfs/dbraw/zinc/05/82/61/384058261.db2.gz	FFOAWDBMNVNLBF-SECBINFHSA-N	0	3	241.291	-1.359	10	30		BAEEHN
C=CCNC(=O)CNC(=O)[C@H]1CNCCOC1	ZINC000643779514	384059234	/nfs/dbraw/zinc/05/92/34/384059234.db2.gz	FFOAWDBMNVNLBF-VIFPVBQESA-N	0	3	241.291	-1.359	10	30		BAEEHN
N#CCNC(=O)C(=O)Nc1ccnn1C1CNC1	ZINC000725258529	538076706	/nfs/dbraw/zinc/07/67/06/538076706.db2.gz	RNIYZCWJTUSCJD-UHFFFAOYSA-N	0	3	248.246	-1.394	10	30		BAEEHN