smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cnc2nc([N+](CCO)(Cc3ccccc3)c3nc4ncn(C)c4c(=O)n3C)n(C)c(=O)c21	ZINC000001298436	194081968	/nfs/dbraw/zinc/08/19/68/194081968.db2.gz	RUTIAYXQDGWHCO-UHFFFAOYSA-N	1	0	476.521	0.479	50	5		JCBARO
CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000001832208	194148167	/nfs/dbraw/zinc/14/81/67/194148167.db2.gz	BOYJURIVTWLJIU-HNNXBMFYSA-N	1	0	475.506	0.525	50	5		JCBARO
CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000001832209	194148245	/nfs/dbraw/zinc/14/82/45/194148245.db2.gz	BOYJURIVTWLJIU-OAHLLOKOSA-N	1	0	475.506	0.525	50	5		JCBARO
C[NH+](C)CCNS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1	ZINC000009127518	554922615	/nfs/dbraw/zinc/92/26/15/554922615.db2.gz	AUIJHBRFJJJVRY-UHFFFAOYSA-N	1	0	471.561	0.737	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009530552	555325326	/nfs/dbraw/zinc/32/53/26/555325326.db2.gz	DNEOXRZKFAPMPA-SJORKVTESA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009530553	555325343	/nfs/dbraw/zinc/32/53/43/555325343.db2.gz	DNEOXRZKFAPMPA-IRXDYDNUSA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009530554	555325319	/nfs/dbraw/zinc/32/53/19/555325319.db2.gz	DNEOXRZKFAPMPA-IAGOWNOFSA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009530556	555325311	/nfs/dbraw/zinc/32/53/11/555325311.db2.gz	DNEOXRZKFAPMPA-DLBZAZTESA-N	1	0	453.459	0.913	50	5		JCBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O	ZINC000016013153	556112005	/nfs/dbraw/zinc/11/20/05/556112005.db2.gz	CNKARZOIRSPSBG-ASLVLFSISA-N	1	0	479.449	0.794	50	5		JCBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O	ZINC000016033811	556117968	/nfs/dbraw/zinc/11/79/68/556117968.db2.gz	WCIAQCABXJTKLA-ASLVLFSISA-N	1	0	479.449	0.794	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077723	556284561	/nfs/dbraw/zinc/28/45/61/556284561.db2.gz	FZKSGYLMZWDFJM-IAGOWNOFSA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077726	556284509	/nfs/dbraw/zinc/28/45/09/556284509.db2.gz	FZKSGYLMZWDFJM-DLBZAZTESA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077728	556284480	/nfs/dbraw/zinc/28/44/80/556284480.db2.gz	FZKSGYLMZWDFJM-SJORKVTESA-N	1	0	453.459	0.913	50	5		JCBARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077731	556284474	/nfs/dbraw/zinc/28/44/74/556284474.db2.gz	FZKSGYLMZWDFJM-IRXDYDNUSA-N	1	0	453.459	0.913	50	5		JCBARO
CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	ZINC000032863566	556515224	/nfs/dbraw/zinc/51/52/24/556515224.db2.gz	SVZGJUIRTVSALP-SFHVURJKSA-N	1	0	469.564	0.968	50	5		JCBARO
CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	ZINC000032863568	556515212	/nfs/dbraw/zinc/51/52/12/556515212.db2.gz	SVZGJUIRTVSALP-GOSISDBHSA-N	1	0	469.564	0.968	50	5		JCBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2ccccc2NC1=O	ZINC000035855620	569716937	/nfs/dbraw/zinc/71/69/37/569716937.db2.gz	CNKARZOIRSPSBG-IJFYOMKJSA-N	1	0	479.449	0.794	50	5		JCBARO
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12	ZINC000035870181	569718172	/nfs/dbraw/zinc/71/81/72/569718172.db2.gz	HYDOQUGESQZSCY-TZIWHRDSSA-N	1	0	458.563	0.558	50	5		JCBARO
C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12	ZINC000035870182	569718067	/nfs/dbraw/zinc/71/80/67/569718067.db2.gz	HYDOQUGESQZSCY-PZJWPPBQSA-N	1	0	458.563	0.558	50	5		JCBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2ccccc2NC1=O	ZINC000035889788	569721785	/nfs/dbraw/zinc/72/17/85/569721785.db2.gz	WCIAQCABXJTKLA-IJFYOMKJSA-N	1	0	479.449	0.794	50	5		JCBARO
C[C@@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])C[NH+]1CCN(C)CC1	ZINC000040149300	569818789	/nfs/dbraw/zinc/81/87/89/569818789.db2.gz	GOBKZZGJUULFEY-KRWDZBQOSA-N	1	0	454.597	0.826	50	5		JCBARO
C[C@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])C[NH+]1CCN(C)CC1	ZINC000040149301	569818806	/nfs/dbraw/zinc/81/88/06/569818806.db2.gz	GOBKZZGJUULFEY-QGZVFWFLSA-N	1	0	454.597	0.826	50	5		JCBARO
CN(C(=O)CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CC[NH+](C)CC1	ZINC000040152819	569820386	/nfs/dbraw/zinc/82/03/86/569820386.db2.gz	XTFDLVJYGYYSPO-UHFFFAOYSA-N	1	0	469.564	0.970	50	5		JCBARO
Nc1cc2c(nn1)CC[N+](C(=O)[C@@H]1CC(=O)N(CC3CC3)C1)(C(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2	ZINC000072306981	569701878	/nfs/dbraw/zinc/70/18/78/569701878.db2.gz	OECDBDGHPBPYIX-QZTJIDSGSA-N	1	0	481.577	0.502	50	5		JCBARO
Nc1cc2c(nn1)CC[N+](C(=O)[C@H]1CC(=O)N(CC3CC3)C1)(C(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2	ZINC000072306983	569701866	/nfs/dbraw/zinc/70/18/66/569701866.db2.gz	OECDBDGHPBPYIX-ROUUACIJSA-N	1	0	481.577	0.502	50	5		JCBARO
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12	ZINC000169677226	569868525	/nfs/dbraw/zinc/86/85/25/569868525.db2.gz	HYDOQUGESQZSCY-CTNGQTDRSA-N	1	0	458.563	0.558	50	5		JCBARO
C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12	ZINC000169677227	569868490	/nfs/dbraw/zinc/86/84/90/569868490.db2.gz	HYDOQUGESQZSCY-FPOVZHCZSA-N	1	0	458.563	0.558	50	5		JCBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245247562	570059429	/nfs/dbraw/zinc/05/94/29/570059429.db2.gz	WCIAQCABXJTKLA-HXHYMRLSSA-N	1	0	479.449	0.794	50	5		JCBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245247563	570059465	/nfs/dbraw/zinc/05/94/65/570059465.db2.gz	WCIAQCABXJTKLA-ZRBVKBSGSA-N	1	0	479.449	0.794	50	5		JCBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245325126	570064132	/nfs/dbraw/zinc/06/41/32/570064132.db2.gz	CNKARZOIRSPSBG-HXHYMRLSSA-N	1	0	479.449	0.794	50	5		JCBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245325128	570064063	/nfs/dbraw/zinc/06/40/63/570064063.db2.gz	CNKARZOIRSPSBG-ZRBVKBSGSA-N	1	0	479.449	0.794	50	5		JCBARO
Nc1cc2c(nn1)CC[N@@+](C(=O)[C@@H]1CC(=O)N(CC3CC3)C1)(C(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2	ZINC000252671760	570092547	/nfs/dbraw/zinc/09/25/47/570092547.db2.gz	OECDBDGHPBPYIX-COCAZZEBSA-N	1	0	481.577	0.502	50	5		JCBARO
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000256006203	570106629	/nfs/dbraw/zinc/10/66/29/570106629.db2.gz	VEDBEYLQKXTZOG-BCUIYNNISA-N	1	0	450.496	0.031	50	5		JCBARO
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000256006204	570106690	/nfs/dbraw/zinc/10/66/90/570106690.db2.gz	VEDBEYLQKXTZOG-JFILPPLUSA-N	1	0	450.496	0.031	50	5		JCBARO
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000256006205	570106633	/nfs/dbraw/zinc/10/66/33/570106633.db2.gz	VEDBEYLQKXTZOG-VLXAULBPSA-N	1	0	450.496	0.031	50	5		JCBARO
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000256006206	570106665	/nfs/dbraw/zinc/10/66/65/570106665.db2.gz	VEDBEYLQKXTZOG-VPWBDBDCSA-N	1	0	450.496	0.031	50	5		JCBARO