smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	ZINC000028604479	202172885	/nfs/dbraw/zinc/17/28/85/202172885.db2.gz	SECVQWMPWBBUDV-MRXNPFEDSA-N	1	2	327.384	1.158	1	30		EDEFLO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1c[nH+]cn1C	ZINC000028871162	202178977	/nfs/dbraw/zinc/17/89/77/202178977.db2.gz	OUTSXZNLLFOFRA-OVCLIPMQSA-N	1	2	337.361	1.291	1	30		EDEFLO
CC[NH+]1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1	ZINC000169302736	529136398	/nfs/dbraw/zinc/13/63/98/529136398.db2.gz	MHHFMIJWTILWAQ-UHFFFAOYSA-N	1	2	341.411	1.393	1	30		EDEFLO
CC[NH+](CC)CN1c2ccc(Cl)cc2/C(=N\NC(N)=S)C1=O	ZINC000098084674	219081321	/nfs/dbraw/zinc/08/13/21/219081321.db2.gz	ZWJLEHOINLYTTP-SFQUDFHCSA-N	1	2	339.852	1.523	1	30		EDEFLO
CCNc1[nH+]c2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1	ZINC000098208221	219087426	/nfs/dbraw/zinc/08/74/26/219087426.db2.gz	NDZPPXQOOUNQTQ-UHFFFAOYSA-N	1	2	337.387	1.347	1	30	in-vitro	EDEFLO
CNC(=S)N/N=C1/c2cc(F)ccc2N(C[NH+]2CCCCC2)C1=O	ZINC000028651467	202174025	/nfs/dbraw/zinc/17/40/25/202174025.db2.gz	OUDRJGLOARKNFF-RGEXLXHISA-N	1	2	349.435	1.414	1	30		EDEFLO
O=c1c2cccc(C=NNC3=[NH+]CCN3)c2oc2cc(O)cc(O)c12	ZINC000040430757	213302997	/nfs/dbraw/zinc/30/29/97/213302997.db2.gz	BQVNIUVUHUPSIQ-ZBKNUEDVSA-N	1	2	338.323	1.240	1	30		EDEFLO
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1c[nH+]c[nH]1	ZINC000014421810	560221234	/nfs/dbraw/zinc/22/12/34/560221234.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	1	2	348.384	1.143	1	30	in-vitro	EDEFLO
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1c[nH]c[nH+]1	ZINC000014421810	560221236	/nfs/dbraw/zinc/22/12/36/560221236.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	1	2	348.384	1.143	1	30	in-vitro	EDEFLO
[NH3+][C@@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000052971598	214157540	/nfs/dbraw/zinc/15/75/40/214157540.db2.gz	IJKAMZXOXNCVLP-INIZCTEOSA-N	1	2	327.384	1.091	1	30		EDEFLO
O=C(/C=C/c1ccc(-c2cc(C[NH+]3CCOCC3)on2)cc1)NO	ZINC000040892968	581101769	/nfs/dbraw/zinc/10/17/69/581101769.db2.gz	HMZAFAMGNRZJEH-ZZXKWVIFSA-N	1	2	329.356	1.692	1	30		EDEFLO
COc1ccc2c(c1O)[C@]13C=C(OC)C(=O)C=C1[C@H]1[N@@H+](C)C[C@]21C3	ZINC000085532541	560072504	/nfs/dbraw/zinc/07/25/04/560072504.db2.gz	QLWQSBDKYZPCAG-CEXWTWQISA-N	1	2	325.364	1.647	1	30	biogenic,in-vitro	EDEFLO
COc1ccc2c(c1O)[C@]13C=C(OC)C(=O)C=C1[C@H]1[N@H+](C)C[C@]21C3	ZINC000085532541	560072506	/nfs/dbraw/zinc/07/25/06/560072506.db2.gz	QLWQSBDKYZPCAG-CEXWTWQISA-N	1	2	325.364	1.647	1	30	biogenic,in-vitro	EDEFLO
COc1ccc2nc(NC(=O)c3csc(NC(N)=[NH2+])n3)sc2c1	ZINC000026150031	202138522	/nfs/dbraw/zinc/13/85/22/202138522.db2.gz	ISKQLMUKKYBFTR-UHFFFAOYSA-N	1	2	348.413	1.919	1	30		EDEFLO
CC[NH+](CC)CN1C(=O)/C(=N\NC(=S)NO)c2cc(C)ccc21	ZINC000066101888	215011764	/nfs/dbraw/zinc/01/17/64/215011764.db2.gz	HQGCDNKQZVAPGD-SSZFMOIBSA-N	1	2	335.433	1.198	1	30		EDEFLO
C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1C[N@H+]2Cc1ccc(OC)cc1OC	ZINC000040861399	213394599	/nfs/dbraw/zinc/39/45/99/213394599.db2.gz	PPOMIEBKBJAFCD-JQHSSLGASA-N	1	2	332.444	1.899	1	30		EDEFLO
C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1C[N@@H+]2Cc1ccc(OC)cc1OC	ZINC000040861399	213394601	/nfs/dbraw/zinc/39/46/01/213394601.db2.gz	PPOMIEBKBJAFCD-JQHSSLGASA-N	1	2	332.444	1.899	1	30		EDEFLO
[NH3+][C@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000035269804	213017439	/nfs/dbraw/zinc/01/74/39/213017439.db2.gz	IJKAMZXOXNCVLP-MRXNPFEDSA-N	1	2	327.384	1.091	1	30		EDEFLO
CC(=O)N(C)C1=C(N2CC[NH+](C)CC2)C(=O)c2ccccc2C1=O	ZINC000169303063	526458498	/nfs/dbraw/zinc/45/84/98/526458498.db2.gz	VIQVDFDJMHSPHO-UHFFFAOYSA-N	1	2	327.384	1.003	1	30		EDEFLO