smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CCOc1ccc(NC(=O)[C@H]2CCC[C@H]([NH3+])C2)cc1	ZINC000160302425	334871958	/nfs/dbraw/zinc/87/19/58/334871958.db2.gz	ORYLDEZBRJTIJD-GJZGRUSLSA-N	1	0	304.434	3.568	10	70		DHIERO
CSCCC[N@@H+]1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000161073591	525449973	/nfs/dbraw/zinc/44/99/73/525449973.db2.gz	OOJXXTFHNQYJRP-UONOGXRCSA-N	1	0	319.392	3.566	10	70		DHIERO
O=C([C@H]1CCC[NH2+]C1)N1CCCCC[C@H]1c1ccc(Cl)cc1	ZINC000160982859	334882447	/nfs/dbraw/zinc/88/24/47/334882447.db2.gz	UBTAHFREUFYDCO-RDJZCZTQSA-N	1	0	320.864	3.783	10	70		DHIERO
CCC[C@@H](C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)[NH+](C)C	ZINC000161247703	337576019	/nfs/dbraw/zinc/57/60/19/337576019.db2.gz	PARDMKNKCCOMCN-RISCZKNCSA-N	1	0	316.367	3.613	10	70		DHIERO
FC(F)(F)c1ccc(C[NH+]2CCC(c3cc[nH]n3)CC2)cc1	ZINC000160536749	527680966	/nfs/dbraw/zinc/68/09/66/527680966.db2.gz	YQTIQRCBFDOPOL-UHFFFAOYSA-N	1	0	309.335	3.808	10	70		DHIERO
CCC[C@H](C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)[NH+](C)C	ZINC000161247592	337575991	/nfs/dbraw/zinc/57/59/91/337575991.db2.gz	PARDMKNKCCOMCN-SMDDNHRTSA-N	1	0	316.367	3.613	10	70		DHIERO
CCOc1ccccc1C[NH+]1CCC(c2cnn(CC)c2)CC1	ZINC000160462516	521482479	/nfs/dbraw/zinc/48/24/79/521482479.db2.gz	GRUALOKESDJPGH-UHFFFAOYSA-N	1	0	313.445	3.681	10	70		DHIERO
CCC[C@H]([NH3+])C(=O)N[C@H](c1oc2ccccc2c1C)C(C)C	ZINC000159697224	521118664	/nfs/dbraw/zinc/11/86/64/521118664.db2.gz	JVIDSHRBCVIMRU-HOCLYGCPSA-N	1	0	302.418	3.682	10	70		DHIERO
Cn1nccc1C1CC[NH+](Cc2ccc3ccccc3c2)CC1	ZINC000160521451	332813916	/nfs/dbraw/zinc/81/39/16/332813916.db2.gz	DBFDCLCZPDPCJP-UHFFFAOYSA-N	1	0	305.425	3.953	10	70		DHIERO
CCn1cc(C2CC[NH+](Cc3ccccc3Cl)CC2)cn1	ZINC000160465307	523358277	/nfs/dbraw/zinc/35/82/77/523358277.db2.gz	LMCCDJSUIOCCHM-UHFFFAOYSA-N	1	0	303.837	3.936	10	70		DHIERO
CC(C)Sc1ccccc1C(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C	ZINC000161168314	519788285	/nfs/dbraw/zinc/78/82/85/519788285.db2.gz	NUABABBSVCRRMM-HOCLYGCPSA-N	1	0	320.502	3.646	10	70		DHIERO
Cc1ccccc1[C@H](C)[NH2+]CC1CCN(C(=O)C(C)(C)C)CC1	ZINC000161409310	525414455	/nfs/dbraw/zinc/41/44/55/525414455.db2.gz	LFGZXFWHEYABNT-INIZCTEOSA-N	1	0	316.489	3.930	10	70		DHIERO
CC(C)Sc1ccccc1C(=O)N[C@H]1C[N@@H+](C(C)C)C[C@H]1C	ZINC000161168193	519788346	/nfs/dbraw/zinc/78/83/46/519788346.db2.gz	NUABABBSVCRRMM-ZBFHGGJFSA-N	1	0	320.502	3.646	10	70		DHIERO
CC(C)CCOc1ccc(NC(=O)[C@@H]2CCC[C@H]([NH3+])C2)cc1	ZINC000160302298	334871916	/nfs/dbraw/zinc/87/19/16/334871916.db2.gz	ORYLDEZBRJTIJD-CABCVRRESA-N	1	0	304.434	3.568	10	70		DHIERO
Cn1nccc1C1CC[NH+](Cc2ccc(F)cc2Cl)CC1	ZINC000160523102	527598973	/nfs/dbraw/zinc/59/89/73/527598973.db2.gz	IKQRGPIJSYIDNL-UHFFFAOYSA-N	1	0	307.800	3.592	10	70		DHIERO
CCn1cc(C2CC[NH+](Cc3cccc(Cl)c3)CC2)cn1	ZINC000160463499	332803267	/nfs/dbraw/zinc/80/32/67/332803267.db2.gz	LZBBDZWXKIAMCH-UHFFFAOYSA-N	1	0	303.837	3.936	10	70		DHIERO
C[C@H]([NH2+]C[C@@H]1CCCC[C@@H]1O)[C@H](C)c1nc2ccccc2s1	ZINC000160552214	332820891	/nfs/dbraw/zinc/82/08/91/332820891.db2.gz	FULSEAGIWJETPV-YXWQFLTLSA-N	1	0	318.486	3.929	10	70		DHIERO
C(C[N@@H+]1CCCC[C@H]1c1nnc2n1CCCC2)C1CCCC1	ZINC000160078736	518389932	/nfs/dbraw/zinc/38/99/32/518389932.db2.gz	MOUMSTPSWCXONN-INIZCTEOSA-N	1	0	302.466	3.722	10	70		DHIERO
CCSCC[N@@H+]1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000161151146	521707493	/nfs/dbraw/zinc/70/74/93/521707493.db2.gz	MCTYXVYVNGUAAM-UONOGXRCSA-N	1	0	319.392	3.566	10	70		DHIERO
Cc1ccc2c(c1)OCCC[C@@H]2[NH2+]C[C@@H](CO)c1ccccc1	ZINC000161446028	526173566	/nfs/dbraw/zinc/17/35/66/526173566.db2.gz	HAKYSZKWZLPBRG-HKUYNNGSSA-N	1	0	311.425	3.574	10	70		DHIERO
CCC[C@@H]([NH3+])C(=O)N[C@@H](c1oc2ccccc2c1C)C(C)C	ZINC000159697106	520720777	/nfs/dbraw/zinc/72/07/77/520720777.db2.gz	JVIDSHRBCVIMRU-GDBMZVCRSA-N	1	0	302.418	3.682	10	70		DHIERO
O[C@@]12CCCC[C@@H]1C[N@H+](Cc1csc(-c3ccoc3)n1)CC2	ZINC000161026166	527682715	/nfs/dbraw/zinc/68/27/15/527682715.db2.gz	GIADVAKGHPMUPM-RHSMWYFYSA-N	1	0	318.442	3.530	10	70		DHIERO
CCn1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cn1	ZINC000160464706	523356919	/nfs/dbraw/zinc/35/69/19/523356919.db2.gz	OXKWLHIRBPZPBQ-UHFFFAOYSA-N	1	0	303.837	3.936	10	70		DHIERO
C[C@H]([NH2+]C[C@@H]1CCCC[C@@H]1O)c1cccc(-c2ccncc2)c1	ZINC000160655968	525386135	/nfs/dbraw/zinc/38/61/35/525386135.db2.gz	ZOOOUXUJEYQLRH-YSSFQJQWSA-N	1	0	310.441	3.950	10	70		DHIERO
CSCCC[N@@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000161073463	525450746	/nfs/dbraw/zinc/45/07/46/525450746.db2.gz	OOJXXTFHNQYJRP-ZIAGYGMSSA-N	1	0	319.392	3.566	10	70		DHIERO
CCSCC[N@@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000161151022	521708631	/nfs/dbraw/zinc/70/86/31/521708631.db2.gz	MCTYXVYVNGUAAM-ZIAGYGMSSA-N	1	0	319.392	3.566	10	70		DHIERO
CC(C)[NH+]1CCC(C(=O)N[C@@H]2CC[C@@H](C)c3ccccc32)CC1	ZINC000159637083	332681470	/nfs/dbraw/zinc/68/14/70/332681470.db2.gz	WEQVIOOIZRYIAE-DNVCBOLYSA-N	1	0	314.473	3.862	10	70		DHIERO
CCn1cc(C2CC[NH+](Cc3cccc(F)c3F)CC2)cn1	ZINC000160460444	523355787	/nfs/dbraw/zinc/35/57/87/523355787.db2.gz	QRIKPUUOQKIKRE-UHFFFAOYSA-N	1	0	305.372	3.561	10	70		DHIERO
CC(C)Oc1cccc(C[NH+]2CCC(c3ccnn3C)CC2)c1	ZINC000160530108	519782917	/nfs/dbraw/zinc/78/29/17/519782917.db2.gz	BAWDLXLHSHLFCA-UHFFFAOYSA-N	1	0	313.445	3.587	10	70		DHIERO
CCn1cc(C2CC[NH+](Cc3ccc(F)c(F)c3)CC2)cn1	ZINC000160462066	523357518	/nfs/dbraw/zinc/35/75/18/523357518.db2.gz	QIZFWUKMLPEPEM-UHFFFAOYSA-N	1	0	305.372	3.561	10	70		DHIERO
O[C@]12CCCC[C@@H]1C[N@H+](Cc1csc(-c3ccoc3)n1)CC2	ZINC000161026302	526321454	/nfs/dbraw/zinc/32/14/54/526321454.db2.gz	GIADVAKGHPMUPM-PBHICJAKSA-N	1	0	318.442	3.530	10	70		DHIERO