smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCCN1CCN(CN2Cc3sc(-c4cccc(O)c4)cc3N(N3CCOCC3)C2)CC1	ZINC000095937382	129941929	/nfs/dbraw/zinc/94/19/29/129941929.db2.gz	GQFVMRMNSACZRF-UHFFFAOYSA-N	0	1	459.616	1.515	10	0		JDAEMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)c3ccccc3)[C@H]2SC1	ZINC000077312366	520815464	/nfs/dbraw/zinc/81/54/64/520815464.db2.gz	KXWHDOPHWKBQHB-YTSMVRMISA-N	0	1	480.546	1.302	10	0	in-vitro	JDAEMN
CCS(=O)(=O)Nc1ccc(N2CCC([N@@H+](C)CCCN3CCOCC3)CC2)c(C(=O)[O-])c1	ZINC000033253630	521684813	/nfs/dbraw/zinc/68/48/13/521684813.db2.gz	DFULLVBQGZTUQQ-UHFFFAOYSA-N	0	1	468.620	1.769	10	0		JDAEMN
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000004552287	554478637	/nfs/dbraw/zinc/47/86/37/554478637.db2.gz	WXFGBDSANLKBFN-UXHICEINSA-N	0	1	451.483	1.166	10	0		JDAEMN
O=C(NCCCN1CCN(c2ccccc2)CC1)c1noc2ncnc(N3CCOCC3)c21	ZINC000009687961	555415514	/nfs/dbraw/zinc/41/55/14/555415514.db2.gz	OQOPKNMFOVZBPM-UHFFFAOYSA-N	0	1	451.531	1.397	10	0		JDAEMN
CCCn1c2[nH]c(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)nc2c(=O)n(CCC)c1=O	ZINC000012405386	562959967	/nfs/dbraw/zinc/95/99/67/562959967.db2.gz	RWNRBPFXDDCJTH-UHFFFAOYSA-N	0	1	476.603	1.555	10	0	in-vivo	JDAEMN
O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1noc2ncnc(N3CCOCC3)c21	ZINC000020993641	195263099	/nfs/dbraw/zinc/26/30/99/195263099.db2.gz	LOLIAIRZWVFQSD-UHFFFAOYSA-N	0	1	469.521	1.536	10	0		JDAEMN
O=C(NC[C@@H]1CCCO1)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1	ZINC000035513939	526520123	/nfs/dbraw/zinc/52/01/23/526520123.db2.gz	BYYVIVRDQGBPEI-KRWDZBQOSA-N	0	1	463.535	1.340	10	0		JDAEMN
CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(C)ccc2C)c1	ZINC000015864319	556039385	/nfs/dbraw/zinc/03/93/85/556039385.db2.gz	SKJGQAFMQHGIJY-UHFFFAOYSA-N	0	1	473.599	1.332	10	0		JDAEMN
COc1ccc(-c2cn(C[C@H]3C[C@H]4CC[N@H+]3C[C@@H]4C(=O)N3CCC(C(N)=O)CC3)nn2)cc1	ZINC000008299716	560108206	/nfs/dbraw/zinc/10/82/06/560108206.db2.gz	RBXZLCSMVIMBQP-SBHAEUEKSA-N	0	1	452.559	1.388	10	0	biogenic	JDAEMN
CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1	ZINC000000600434	562918420	/nfs/dbraw/zinc/91/84/20/562918420.db2.gz	WRZVGHXUPBWIOO-UHFFFAOYSA-N	0	1	458.588	1.771	10	0	in-man	JDAEMN
CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(O)c(NC(C)=O)c(=O)[nH]1)CCCCC2	ZINC000103549706	569836127	/nfs/dbraw/zinc/83/61/27/569836127.db2.gz	RVGAMROCGQNIIN-UHFFFAOYSA-N	0	1	480.568	1.383	10	0		JDAEMN
O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)N1CCC(CN2CCOCC2)CC1	ZINC000011873698	555847878	/nfs/dbraw/zinc/84/78/78/555847878.db2.gz	IKUKQTPPLGRUOU-FQEVSTJZSA-N	0	1	450.530	1.226	10	0		JDAEMN
CN1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000035442573	560079851	/nfs/dbraw/zinc/07/98/51/560079851.db2.gz	QKLKNRUIDIOUMG-WEYGHZABSA-N	0	1	498.546	1.722	10	0	biogenic	JDAEMN
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1cnc[nH]1)=NO2	ZINC000013308553	562961977	/nfs/dbraw/zinc/96/19/77/562961977.db2.gz	MDUQIEXQKMPARD-HIFRSBDPSA-N	0	1	476.125	1.490	10	0	in-vivo	JDAEMN
COCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1	ZINC000021704784	523364649	/nfs/dbraw/zinc/36/46/49/523364649.db2.gz	ICJDSUQZQDTNBW-UHFFFAOYSA-N	0	1	451.524	1.197	10	0		JDAEMN
O=C1NC[C@H](O)CN(Cc2cc3ccccc3o2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21	ZINC000108317906	569859440	/nfs/dbraw/zinc/85/94/40/569859440.db2.gz	FFZZIPHEPZXJAV-RPJCSTDNSA-N	0	1	466.534	1.920	10	0		JDAEMN
COc1ccccc1N1CCN(CCCNC(=O)c2noc3ncnc(N4CCOCC4)c23)CC1	ZINC000009687962	194892748	/nfs/dbraw/zinc/89/27/48/194892748.db2.gz	GXOZWOQWIXCAHZ-UHFFFAOYSA-N	0	1	481.557	1.405	10	0		JDAEMN
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H]([NH3+])c4ccc(O)cc4)[C@H]3SC2)s1	ZINC000004215222	562932686	/nfs/dbraw/zinc/93/26/86/562932686.db2.gz	SBUCDZYLTRYMFG-PBFPGSCMSA-N	0	1	493.592	1.083	10	0	in-man	JDAEMN
O=C(NC[C@H]1CCCO1)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1	ZINC000035513942	526600685	/nfs/dbraw/zinc/60/06/85/526600685.db2.gz	BYYVIVRDQGBPEI-QGZVFWFLSA-N	0	1	463.535	1.340	10	0		JDAEMN
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000004552303	554478589	/nfs/dbraw/zinc/47/85/89/554478589.db2.gz	IVKAUWABBPXQJU-LEWJYISDSA-N	0	1	466.494	1.853	10	0		JDAEMN
O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F)N1CCC(CN2CCOCC2)CC1	ZINC000011873699	555847870	/nfs/dbraw/zinc/84/78/70/555847870.db2.gz	IKUKQTPPLGRUOU-HXUWFJFHSA-N	0	1	450.530	1.226	10	0		JDAEMN
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cnc[nH]1)=NO2	ZINC000013308555	562961907	/nfs/dbraw/zinc/96/19/07/562961907.db2.gz	MDUQIEXQKMPARD-DZGCQCFKSA-N	0	1	476.125	1.490	10	0	in-vivo	JDAEMN
CCCN1CCN(C(=O)CN2CCN(C(=O)Nc3ccc(Br)cc3)CC2=O)CC1	ZINC000064606209	569622996	/nfs/dbraw/zinc/62/29/96/569622996.db2.gz	BEFNTHZYDJJACR-UHFFFAOYSA-N	0	1	466.380	1.679	10	0		JDAEMN
CC[N@@H+](CCCc1ccccc1)CCCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077293530	569705797	/nfs/dbraw/zinc/70/57/97/569705797.db2.gz	ROSKDYIQPTYGEV-TYUWDEHNSA-N	0	1	473.566	1.845	10	0	in-vitro	JDAEMN