smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CC[NH+](C[C@H](O)CN2CCC[NH2+]CC2)CC1	ZINC000064875906	374075114	/nfs/dbraw/zinc/07/51/14/374075114.db2.gz	JAMSSPURYNGIKO-CYBMUJFWSA-N	2	0	256.394	-1.110	40	0		CAABRP
CN1CC[NH+](C[C@@H](O)CN2CCC[NH2+]CC2)CC1	ZINC000064875908	374075279	/nfs/dbraw/zinc/07/52/79/374075279.db2.gz	JAMSSPURYNGIKO-ZDUSSCGKSA-N	2	0	256.394	-1.110	40	0		CAABRP
C[NH2+][C@@H]1C[C@@H](O)[C@](O)(C[NH+]2CCN(C)CC2)[C@@H](O)C1	ZINC000257243066	190018443	/nfs/dbraw/zinc/01/84/43/190018443.db2.gz	IFIVGKZJYPMYAC-CZWJUEIWSA-N	2	0	273.377	-1.932	40	0		CAABRP
NC(=O)CC[NH2+]CCSCC[NH2+]CCC(N)=O	ZINC000005369062	170090200	/nfs/dbraw/zinc/09/02/00/170090200.db2.gz	GBIIWGGVSJELIF-UHFFFAOYSA-N	2	0	262.379	-1.350	40	0		CAABRP
C[NH2+][C@@H]1C[C@@H](O)[C@](O)(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)[C@@H](O)C1	ZINC000257202010	277296390	/nfs/dbraw/zinc/29/63/90/277296390.db2.gz	AKCRBLMRDZJFGM-COEJNUGVSA-N	2	0	288.388	-1.070	40	0		CAABRP
[NH2+]=C1N[C@H]2[C@H](N1)N(C=O)[C@@H]1NC(=[NH2+])N[C@H]1N2C=O	ZINC000004416157	295024185	/nfs/dbraw/zinc/02/41/85/295024185.db2.gz	OFGLNUOVGCXFOI-FBXFSONDSA-N	2	0	252.238	-3.524	40	0		CAABRP
OCC[NH+](CCO)CCCC[NH+](CCO)CCO	ZINC000004536196	372772338	/nfs/dbraw/zinc/77/23/38/372772338.db2.gz	FRNMYBRCUAHXOK-UHFFFAOYSA-N	2	0	264.366	-1.660	40	0		CAABRP
NC(=[NH2+])N[C@@H]1C(O)[C@H](NC(N)=[NH2+])[C@H](O)C(O)[C@@H]1O	ZINC000004684211	372772926	/nfs/dbraw/zinc/77/29/26/372772926.db2.gz	MSXMXWJPFIDEMT-SLSKQPFCSA-N	2	0	262.270	-4.853	40	0	in-vitro	CAABRP
O=C(NCCNC(=O)[C@@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1	ZINC000008655607	170344167	/nfs/dbraw/zinc/34/41/67/170344167.db2.gz	ZLULQGQKUNFCBL-AOOOYVTPSA-N	2	0	254.334	-1.277	40	0		CAABRP
CC(C)(COC[C@H](O)C[NH3+])COC[C@@H](O)C[NH3+]	ZINC000072266093	176352232	/nfs/dbraw/zinc/35/22/32/176352232.db2.gz	IXCIYEMRZAJEAZ-AOOOYVTPSA-N	2	0	250.339	-1.315	40	0		CAABRP
[NH3+]CCNc1nc(NCC[NH3+])nc(N(CC[NH3+])CC[NH3+])n1	ZINC000001698695	372756942	/nfs/dbraw/zinc/75/69/42/372756942.db2.gz	IPRYMDXMUSSBKM-UHFFFAOYSA-N	4	0	298.399	-2.663	40	0		CAABRP
NC(=[NH2+])NCC(=O)NCCCNC(=O)CNC(N)=[NH2+]	ZINC000257198326	374085324	/nfs/dbraw/zinc/08/53/24/374085324.db2.gz	ZAXOFQZABPXAMJ-UHFFFAOYSA-N	2	0	272.313	-3.425	40	0		CAABRP
[NH2+]=C1N[C@H]2[C@H](N1)N(C=O)[C@H]1NC(=[NH2+])N[C@@H]1N2C=O	ZINC000004416158	409389132	/nfs/dbraw/zinc/38/91/32/409389132.db2.gz	OFGLNUOVGCXFOI-KVTDHHQDSA-N	2	0	252.238	-3.524	40	0		CAABRP
CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CC[NH+](C)C	ZINC000020464996	171209833	/nfs/dbraw/zinc/20/98/33/171209833.db2.gz	YPFWJUQUNMPFGL-ZOBORPQBSA-N	2	0	289.420	-1.033	40	0	biogenic,in-vitro	CAABRP
CC(C)(COC[C@@H](O)C[NH3+])COC[C@@H](O)C[NH3+]	ZINC000072266094	176352183	/nfs/dbraw/zinc/35/21/83/176352183.db2.gz	IXCIYEMRZAJEAZ-UWVGGRQHSA-N	2	0	250.339	-1.315	40	0		CAABRP
CN(CC[NH+](C)C)[C@H]1[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]1O	ZINC000020464998	289133807	/nfs/dbraw/zinc/13/38/07/289133807.db2.gz	ZXZPXUYLNIODCZ-MROQNXINSA-N	2	0	275.393	-1.469	40	0	biogenic,in-vitro	CAABRP
OCC[NH2+]CCNC(=S)NCC[NH2+]CCO	ZINC000005410711	230369557	/nfs/dbraw/zinc/36/95/57/230369557.db2.gz	LHWGBJSRSPRLDD-UHFFFAOYSA-N	2	0	250.368	-2.386	40	0		CAABRP
O=C(NCCNC(=O)[C@@H]1CCC[NH2+]1)[C@@H]1CCC[NH2+]1	ZINC000001616450	374038262	/nfs/dbraw/zinc/03/82/62/374038262.db2.gz	ZLULQGQKUNFCBL-UWVGGRQHSA-N	2	0	254.334	-1.277	40	0		CAABRP
O=C(NCCNC(=O)[C@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1	ZINC000005600257	170118275	/nfs/dbraw/zinc/11/82/75/170118275.db2.gz	ZLULQGQKUNFCBL-NXEZZACHSA-N	2	0	254.334	-1.277	40	0		CAABRP
[NH3+]CCOCCOCCOCCOCCOCC[NH3+]	ZINC000022065695	171351987	/nfs/dbraw/zinc/35/19/87/171351987.db2.gz	FOOPZYBJIJNBLQ-UHFFFAOYSA-N	2	0	280.365	-1.013	40	0	in-vitro	CAABRP
CC(C)(COC[C@H](O)C[NH3+])COC[C@H](O)C[NH3+]	ZINC000072266092	176352031	/nfs/dbraw/zinc/35/20/31/176352031.db2.gz	IXCIYEMRZAJEAZ-NXEZZACHSA-N	2	0	250.339	-1.315	40	0		CAABRP