smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCC2	ZINC000014163139	351339243	/nfs/dbraw/zinc/33/92/43/351339243.db2.gz	MGCUPYRZFNXNGS-NSHDSACASA-N	1	2	289.339	-0.301	40	30		CBEBLO
N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCC2	ZINC000014163135	351339479	/nfs/dbraw/zinc/33/94/79/351339479.db2.gz	MGCUPYRZFNXNGS-LLVKDONJSA-N	1	2	289.339	-0.301	40	30		CBEBLO
C[NH+]1CCN(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)CC1	ZINC000057469805	351554461	/nfs/dbraw/zinc/55/44/61/351554461.db2.gz	FKZBLMZLIJKAIG-UHFFFAOYSA-N	1	2	298.368	-0.283	40	30		CBEBLO
Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCC(C(N)=O)CC2)n1	ZINC000020344138	171153648	/nfs/dbraw/zinc/15/36/48/171153648.db2.gz	FVXNNSZBOMDKLY-UHFFFAOYSA-N	1	2	278.316	-0.778	40	30		CBEBLO
NC(=N[N+](=O)[O-])N[NH+]=Cc1ccc(N2CCOCC2)cc1	ZINC000033393037	351383825	/nfs/dbraw/zinc/38/38/25/351383825.db2.gz	OHIGPIZISGYNHG-ZROIWOOFSA-N	1	2	292.299	-0.047	40	30		CBEBLO
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O	ZINC000952845036	790933433	/nfs/dbraw/zinc/93/34/33/790933433.db2.gz	ZPZSSNRPROYXAG-PZWNZHSQSA-N	1	2	294.311	-0.606	40	30	biogenic,in-vitro	CBEBLO
N=C(NOC(=O)C[NH+]1CCCCC1)c1nonc1N	ZINC000032153968	351379584	/nfs/dbraw/zinc/37/95/84/351379584.db2.gz	CVQGJFPWMBDAFF-UHFFFAOYSA-N	1	2	268.277	-0.699	40	30		CBEBLO
Cc1cc(=O)[nH]c(NC(=[NH2+])NC[C@@H]2CCCO2)n1	ZINC000020028168	351353739	/nfs/dbraw/zinc/35/37/39/351353739.db2.gz	KKGBSDXMAQKOLG-QMMMGPOBSA-N	1	2	251.290	-0.207	40	30		CBEBLO
Cc1cc(=O)[nH]c(NC(=[NH2+])NC[C@H]2CCCO2)n1	ZINC000020028169	351353683	/nfs/dbraw/zinc/35/36/83/351353683.db2.gz	KKGBSDXMAQKOLG-MRVPVSSYSA-N	1	2	251.290	-0.207	40	30		CBEBLO
CC[N@@H+]1CCOC[C@@H]1C(=O)NCCNc1cnccn1	ZINC000329349137	419635122	/nfs/dbraw/zinc/63/51/22/419635122.db2.gz	CXWAQWDHPYBODC-LLVKDONJSA-N	1	2	279.344	0.566	40	30		CBEBLO
CC[N@H+]1CCOC[C@@H]1C(=O)NCCNc1cnccn1	ZINC000329349137	419635137	/nfs/dbraw/zinc/63/51/37/419635137.db2.gz	CXWAQWDHPYBODC-LLVKDONJSA-N	1	2	279.344	0.566	40	30		CBEBLO
CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC#N)CC[N@H+]2C	ZINC000096050098	372776560	/nfs/dbraw/zinc/77/65/60/372776560.db2.gz	YHOYMSVMKLVKEC-UHFFFAOYSA-N	1	2	293.371	-0.200	40	30		CBEBLO
CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC#N)CC[N@@H+]2C	ZINC000096050098	372776569	/nfs/dbraw/zinc/77/65/69/372776569.db2.gz	YHOYMSVMKLVKEC-UHFFFAOYSA-N	1	2	293.371	-0.200	40	30		CBEBLO
COCC(=O)N1CCC2(CC1)C(=O)N(CC#N)CC[N@H+]2C	ZINC000096050096	292175360	/nfs/dbraw/zinc/17/53/60/292175360.db2.gz	WTBDHAMBDARWNF-UHFFFAOYSA-N	1	2	294.355	-0.708	40	30		CBEBLO
COCC(=O)N1CCC2(CC1)C(=O)N(CC#N)CC[N@@H+]2C	ZINC000096050096	292175361	/nfs/dbraw/zinc/17/53/61/292175361.db2.gz	WTBDHAMBDARWNF-UHFFFAOYSA-N	1	2	294.355	-0.708	40	30		CBEBLO
CC[N@@H+]1CCOC[C@H]1C(=O)NCCNc1cnccn1	ZINC000329349139	419636376	/nfs/dbraw/zinc/63/63/76/419636376.db2.gz	CXWAQWDHPYBODC-NSHDSACASA-N	1	2	279.344	0.566	40	30		CBEBLO
CC[N@H+]1CCOC[C@H]1C(=O)NCCNc1cnccn1	ZINC000329349139	419636387	/nfs/dbraw/zinc/63/63/87/419636387.db2.gz	CXWAQWDHPYBODC-NSHDSACASA-N	1	2	279.344	0.566	40	30		CBEBLO