smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1cc[nH+]c(-c2cc(NC3CC[NH2+]CC3)nc3[nH]ccc32)c1	ZINC000072157490	191061465	/nfs/dbraw/zinc/06/14/65/191061465.db2.gz	XSVFGBWCMSDTKY-UHFFFAOYSA-N	2	0	308.389	2.371	1	0		DEAFRP
CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c([C@@H](O)C[NH2+]C(C)(C)C)c1	ZINC000169346296	197744543	/nfs/dbraw/zinc/74/45/43/197744543.db2.gz	WZYNQTSYOVSAGZ-HOTGVXAUSA-N	2	0	324.465	2.235	1	0		DEAFRP
[NH2+]=C1NC(=[NH2+])N(Cc2ccc(Cl)cc2)C2(CCCCC2)N1	ZINC000072105368	191037243	/nfs/dbraw/zinc/03/72/43/191037243.db2.gz	WAWUHHUWNSTLOT-UHFFFAOYSA-N	2	0	305.813	2.445	1	0		DEAFRP
NC(=[NH2+])Oc1ccc(Sc2ccc(OC(N)=[NH2+])cc2)cc1	ZINC000040977194	183154305	/nfs/dbraw/zinc/15/43/05/183154305.db2.gz	ZGGVDICGLNLAGP-UHFFFAOYSA-N	2	0	302.359	2.382	1	0		DEAFRP
CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c([C@H](O)C[NH2+]C(C)(C)C)c1	ZINC000169346297	197743927	/nfs/dbraw/zinc/74/39/27/197743927.db2.gz	WZYNQTSYOVSAGZ-HZPDHXFCSA-N	2	0	324.465	2.235	1	0		DEAFRP
Cn1c2c(c(=[NH+]CCC[NH3+])c3ccccc31)[C@H]1C=CC=C[C@@H]1N2	ZINC000103159119	185436076	/nfs/dbraw/zinc/43/60/76/185436076.db2.gz	HBJXIOLROYQESO-ZFWWWQNUSA-N	2	0	306.413	2.309	1	0		DEAFRP
COc1ccc(CN(CC[NH3+])[C@H]2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1	ZINC000022920751	182340882	/nfs/dbraw/zinc/34/08/82/182340882.db2.gz	UAAWLEXGHZWUTA-DAYGRLMNSA-N	2	0	305.466	2.185	1	0		DEAFRP
[NH2+]=C(NCCC[NH+]1CCCC1)NCCc1ccc(Cl)cc1	ZINC000003981382	181059554	/nfs/dbraw/zinc/05/95/54/181059554.db2.gz	ICUGLXSIMKVRFS-UHFFFAOYSA-N	2	0	308.857	2.482	1	0		DEAFRP
NC(=[NH2+])c1cccc(COc2ccc(C(N)=[NH2+])cc2Cl)c1	ZINC000096910519	185390895	/nfs/dbraw/zinc/39/08/95/185390895.db2.gz	XJOCZMNPRBPPQC-UHFFFAOYSA-N	2	0	302.765	2.487	1	0		DEAFRP
NC(=[NH2+])c1ccc(-c2cncc(-c3ccc(C(N)=[NH2+])cc3)n2)cc1	ZINC000096938466	185392967	/nfs/dbraw/zinc/39/29/67/185392967.db2.gz	PGVBYMSTZJEWBM-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
COc1ccc(/C=C/[C@@H](/C=C/CNC=[NH2+])NC=[NH2+])cc1OC	ZINC000033831508	290903791	/nfs/dbraw/zinc/90/37/91/290903791.db2.gz	JENSDRCOEGISIS-GNKOMDDHSA-N	2	0	302.378	2.035	1	0	biogenic,in-vitro	DEAFRP
NC(=[NH2+])c1ccc(NC(=O)c2cc3ccc(C(N)=[NH2+])cc3o2)cc1	ZINC000006535279	181351359	/nfs/dbraw/zinc/35/13/59/181351359.db2.gz	GZIDFTKFVLOWSR-UHFFFAOYSA-N	2	0	321.340	2.253	1	0		DEAFRP
[NH3+]CCC[NH2+]CCCC1CCC(CCC[NH2+]CCC[NH3+])CC1	ZINC000013650027	181873758	/nfs/dbraw/zinc/87/37/58/181873758.db2.gz	ZHXFLCBIRNONLC-UHFFFAOYSA-N	4	0	312.546	2.230	1	0		DEAFRP
NC(=[NH2+])c1cncc(-c2cccc(-c3cncc(C(N)=[NH2+])c3)c2)c1	ZINC000096908131	185390700	/nfs/dbraw/zinc/39/07/00/185390700.db2.gz	UQUMDIMDEHFGQB-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
CC(C)(C)[NH2+]C[C@H](O)c1cc([C@H](O)C[NH2+]C(C)(C)C)ccc1O	ZINC000169346295	197744448	/nfs/dbraw/zinc/74/44/48/197744448.db2.gz	WZYNQTSYOVSAGZ-CVEARBPZSA-N	2	0	324.465	2.235	1	0		DEAFRP
C[N@H+]1C[C@H]2CN(C(=[NH2+])c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1	ZINC000073222210	191294752	/nfs/dbraw/zinc/29/47/52/191294752.db2.gz	YAAPBFJZQNGOFY-AOOOYVTPSA-N	2	0	303.797	2.035	1	0		DEAFRP
CC(C)[NH+]1CCC(N2CC[N@@H+](C3CCCC3)C[C@@H]2CCO)CC1	ZINC000020540596	182228912	/nfs/dbraw/zinc/22/89/12/182228912.db2.gz	QIDLVEPHZGZDJI-IBGZPJMESA-N	2	0	323.525	2.170	3	0		DEAFRP
O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	ZINC000040845833	183140631	/nfs/dbraw/zinc/14/06/31/183140631.db2.gz	PGFKGCXAAGKMSH-UHFFFAOYSA-N	2	0	319.449	2.026	1	0		DEAFRP
Cc1nc(NCC23CCC[NH+]2CCC3)cc([C@@H]2CCC[NH2+]C2)n1	ZINC000067788856	641452986	/nfs/dbraw/zinc/45/29/86/641452986.db2.gz	RVDZAPPSZNAGJN-OAHLLOKOSA-N	2	0	315.465	2.292	1	0		DEAFRP
COc1cccc(CCCCCc2cccc(OC)[n+]2C)[n+]1C	ZINC000096938821	185393038	/nfs/dbraw/zinc/39/30/38/185393038.db2.gz	GTFWBEHRMVTXPK-UHFFFAOYSA-N	2	0	316.445	2.308	1	0		DEAFRP
NC(=[NH2+])c1ccc(-c2cccc(-c3ccc(C(N)=[NH2+])cn3)c2)nc1	ZINC000096908132	185390654	/nfs/dbraw/zinc/39/06/54/185390654.db2.gz	UPYMPGKSJWULPW-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
NC(=[NH2+])c1cccc(OCCCOc2cccc(C(N)=[NH2+])c2)c1	ZINC000006092499	181311955	/nfs/dbraw/zinc/31/19/55/181311955.db2.gz	MEZWPABKRYXWOE-UHFFFAOYSA-N	2	0	312.373	2.103	1	0		DEAFRP
NC(=[NH2+])c1ccc(-c2nnc(-c3ccc(C(N)=[NH2+])cc3)s2)cc1	ZINC000027646986	182485046	/nfs/dbraw/zinc/48/50/46/182485046.db2.gz	KCMHEORKRQLKQQ-UHFFFAOYSA-N	2	0	322.397	2.440	1	0		DEAFRP
C[NH2+][C@@H]1CCN(c2nc(N)nc3c2CCCCc2ccccc2-3)C1	ZINC000040422154	183064706	/nfs/dbraw/zinc/06/47/06/183064706.db2.gz	IMUKTYZKCHNGJE-CQSZACIVSA-N	2	0	323.444	2.403	1	0		DEAFRP
Cn1c2ccc(C3=[NH+]CCN3)cc2c2cc(C3=[NH+]CCN3)ccc21	ZINC000001660295	180885347	/nfs/dbraw/zinc/88/53/47/180885347.db2.gz	WJQJNMMRXRCBLT-UHFFFAOYSA-N	2	0	317.396	2.031	1	0		DEAFRP
NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])nc3)cc2)cn1	ZINC000029129991	182553201	/nfs/dbraw/zinc/55/32/01/182553201.db2.gz	RIZLMEYLTVIRKG-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
Cc1nc(NCC23CCC[NH+]2CCC3)cc([C@H]2CCC[NH2+]C2)n1	ZINC000067788858	184486411	/nfs/dbraw/zinc/48/64/11/184486411.db2.gz	RVDZAPPSZNAGJN-HNNXBMFYSA-N	2	0	315.465	2.292	1	0		DEAFRP
Cn1c2c(c(=[NH+]CCC[NH3+])c3ccccc31)[C@@H]1C=CC=C[C@@H]1N2	ZINC000103159123	185436206	/nfs/dbraw/zinc/43/62/06/185436206.db2.gz	HBJXIOLROYQESO-HIFRSBDPSA-N	2	0	306.413	2.309	1	0		DEAFRP
CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC(C)(C)C	ZINC000042967154	183324241	/nfs/dbraw/zinc/32/42/41/183324241.db2.gz	HJCSQUGAXKNTAQ-UHFFFAOYSA-N	4	0	314.562	2.361	1	0		DEAFRP
C[NH+](C)CCCOc1nn(CCC[NH+](C)C)c2ccccc21	ZINC000028013993	182504713	/nfs/dbraw/zinc/50/47/13/182504713.db2.gz	VCCDJADUEOTIAW-UHFFFAOYSA-N	2	0	304.438	2.319	1	0		DEAFRP
[NH3+]CCC[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1	ZINC000049046593	183705602	/nfs/dbraw/zinc/70/56/02/183705602.db2.gz	LLONXDMALAUCAK-UHFFFAOYSA-N	3	0	305.425	2.326	1	0		DEAFRP
NC(=[NH2+])c1ccnc(-c2cccc(-c3cc(C(N)=[NH2+])ccn3)c2)c1	ZINC000096908135	185390714	/nfs/dbraw/zinc/39/07/14/185390714.db2.gz	CEXSDGCCPHVHOY-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
CCN(CC[NH+](C)C)c1nc(CC[NH3+])nc2sc(C)c(C)c21	ZINC000055283359	646423619	/nfs/dbraw/zinc/42/36/19/646423619.db2.gz	NTXGBKSSLPMIBJ-UHFFFAOYSA-N	2	0	321.494	2.197	1	0		DEAFRP
NC(=[NH2+])c1ccc(NC(=O)c2cc3cc(C(N)=[NH2+])ccc3o2)cc1	ZINC000006535277	181351638	/nfs/dbraw/zinc/35/16/38/181351638.db2.gz	FZCXJPKKCJYROY-UHFFFAOYSA-N	2	0	321.340	2.253	1	0		DEAFRP
NC(=[NH2+])c1ccc(-c2cccc(-c3ccc(C(N)=[NH2+])nc3)c2)cn1	ZINC000096908130	185390673	/nfs/dbraw/zinc/39/06/73/185390673.db2.gz	FLPCAAHFNNEVEM-UHFFFAOYSA-N	2	0	316.368	2.379	1	0		DEAFRP
CC[NH2+][C@@H]1CC(=S)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2C1)[C@H]34	ZINC000064559545	184299655	/nfs/dbraw/zinc/29/96/55/184299655.db2.gz	QHTCNYVLFOMDAG-XGYYKPKNSA-N	2	0	307.507	2.261	1	0		DEAFRP
NC(=[NH2+])c1ccc(COc2ccc(C(N)=[NH2+])cc2Cl)cc1	ZINC000096910539	185391048	/nfs/dbraw/zinc/39/10/48/185391048.db2.gz	ZYJBQYZMEJCOIY-UHFFFAOYSA-N	2	0	302.765	2.487	1	0		DEAFRP
Cn1c2c(c(=[NH+]CCC[NH3+])c3ccccc31)[C@H]1C=CC=C[C@H]1N2	ZINC000103159121	185436185	/nfs/dbraw/zinc/43/61/85/185436185.db2.gz	HBJXIOLROYQESO-DZGCQCFKSA-N	2	0	306.413	2.309	1	0		DEAFRP