smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(/N=C/C=N/N(C)C1=[NH+]CCN1)C1=NCCN1	ZINC000001643171	372754990	/nfs/dbraw/zinc/75/49/90/372754990.db2.gz	PEQFDCVIQAZWEX-BGPOSVGRSA-N	1	1	250.310	-1.260	40	30		CAEBMO
N=C(N)NN=C1CC(=O)C(NNC(N)=[NH2+])=CC1=O	ZINC000104392045	372902659	/nfs/dbraw/zinc/90/26/59/372902659.db2.gz	PKTLIPLMLUQUKK-JJNPTMGBSA-N	1	1	252.238	-1.438	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@H](O)C(=O)[C@H](O)CO)c1ccccc1	ZINC000006178420	373015231	/nfs/dbraw/zinc/01/52/31/373015231.db2.gz	DDSYWFVQYJSVOJ-KRXGRVHHSA-N	1	1	296.327	-1.502	40	30		CAEBMO
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1nc[nH+]c2N	ZINC000066259783	175756223	/nfs/dbraw/zinc/75/62/23/175756223.db2.gz	NKRAIOQPSBRMOV-NRMKKVEVSA-N	1	1	290.279	-1.372	40	30		CAEBMO
CN(/N=C\C=N/N(C)C1=[NH+]CCN1)C1=NCCN1	ZINC000017253908	372794651	/nfs/dbraw/zinc/79/46/51/372794651.db2.gz	PEQFDCVIQAZWEX-DUGOVBPYSA-N	1	1	250.310	-1.260	40	30		CAEBMO
COCCO[C@@H](C)C(=CN=NC(N)N)N=NC(N)=[NH2+]	ZINC000104077033	372900166	/nfs/dbraw/zinc/90/01/66/372900166.db2.gz	KKDKQLTUZRVSKP-QHOGVZHXSA-N	1	1	272.313	-1.654	40	30		CAEBMO
OCCN(CC#CC[NH+](CCO)CCO)CCO	ZINC000001760261	373566760	/nfs/dbraw/zinc/56/67/60/373566760.db2.gz	LQKVTJKNXPYNTL-UHFFFAOYSA-N	1	1	260.334	-2.437	40	30		CAEBMO
C=CC[N@H+]1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	ZINC000257289855	190027690	/nfs/dbraw/zinc/02/76/90/190027690.db2.gz	QALPKENLJOKXAO-NXEZZACHSA-N	1	1	264.347	-1.481	40	30		CAEBMO
C=CC[N@@H+]1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	ZINC000257289855	190027691	/nfs/dbraw/zinc/02/76/91/190027691.db2.gz	QALPKENLJOKXAO-NXEZZACHSA-N	1	1	264.347	-1.481	40	30		CAEBMO
COCCO[C@@H](C)C(=CN=NC(N)N)N=NC(N)=[NH2+]	ZINC000104077030	372900345	/nfs/dbraw/zinc/90/03/45/372900345.db2.gz	KKDKQLTUZRVSKP-VSYADHFSSA-N	1	1	272.313	-1.654	40	30		CAEBMO
N=C(N)NN=C1CC(=O)C(NNC(N)=[NH2+])=CC1=O	ZINC000104392046	372902412	/nfs/dbraw/zinc/90/24/12/372902412.db2.gz	PKTLIPLMLUQUKK-YJGGCFATSA-N	1	1	252.238	-1.438	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@H](O)C(=O)[C@H](O)CO)c1ccccc1	ZINC000006178422	373015031	/nfs/dbraw/zinc/01/50/31/373015031.db2.gz	DDSYWFVQYJSVOJ-TZNNNCJOSA-N	1	1	296.327	-1.502	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@H](O)C(=O)[C@@H](O)CO)c1ccccc1	ZINC000016188766	262022487	/nfs/dbraw/zinc/02/24/87/262022487.db2.gz	DDSYWFVQYJSVOJ-QPJCOPHGSA-N	1	1	296.327	-1.502	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@@H](O)C(=O)[C@H](O)CO)c1ccccc1	ZINC000006178425	373014622	/nfs/dbraw/zinc/01/46/22/373014622.db2.gz	DDSYWFVQYJSVOJ-QNGMSSPRSA-N	1	1	296.327	-1.502	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@@H](O)C(=O)[C@H](O)CO)c1ccccc1	ZINC000006178428	409357465	/nfs/dbraw/zinc/35/74/65/409357465.db2.gz	DDSYWFVQYJSVOJ-YHZFSEMZSA-N	1	1	296.327	-1.502	40	30		CAEBMO
CN([NH2+]C=C(NN)[C@H](O)C(=O)[C@@H](O)CO)c1ccccc1	ZINC000016188762	262021977	/nfs/dbraw/zinc/02/19/77/262021977.db2.gz	DDSYWFVQYJSVOJ-DOQQJWMDSA-N	1	1	296.327	-1.502	40	30		CAEBMO