smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000013863135	563013310	/nfs/dbraw/zinc/01/33/10/563013310.db2.gz	DBGOIFJIQXMMCW-NSHDSACASA-N	-1	0	432.376	3.278	1	5		IGBFRM
CCOC(=O)[C@@H](C(C)=O)[C@@H](c1cccc([N+](=O)[O-])c1)c1c([O-])c2ccccc2oc1=O	ZINC000040916525	563111448	/nfs/dbraw/zinc/11/14/48/563111448.db2.gz	JHBSZXNSPBPDEC-ZWKOTPCHSA-N	-1	0	425.393	3.307	1	5		IGBFRM
Cc1cc(=O)oc2c1ccc([O-])c2-c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C=O	ZINC000096940182	563200187	/nfs/dbraw/zinc/20/01/87/563200187.db2.gz	DCUDZOAZJONTLV-UHFFFAOYSA-N	-1	0	436.336	3.289	1	5		IGBFRM
CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1c1ccccc1	ZINC000040395807	563100794	/nfs/dbraw/zinc/10/07/94/563100794.db2.gz	QHJLWYFWLQLCPM-JOCHJYFZSA-N	-1	0	448.479	3.436	1	5		IGBFRM
CCOC(=O)[C@H](C(C)=O)[C@@H](c1cccc([N+](=O)[O-])c1)c1c([O-])c2ccccc2oc1=O	ZINC000040916523	563111427	/nfs/dbraw/zinc/11/14/27/563111427.db2.gz	JHBSZXNSPBPDEC-QZTJIDSGSA-N	-1	0	425.393	3.307	1	5		IGBFRM
CCOC(=O)[C@H](C(C)=O)[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000040916535	563111440	/nfs/dbraw/zinc/11/14/40/563111440.db2.gz	UHJCEKZGXKWYDC-MSOLQXFVSA-N	-1	0	425.393	3.307	1	5		IGBFRM
CCCC[C@@H](O[P@@H](=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000026505410	563032882	/nfs/dbraw/zinc/03/28/82/563032882.db2.gz	PPHMVRBCABAKLJ-JKSUJKDBSA-N	-1	0	429.410	3.022	1	5		IGBFRM
CCOC(=O)[C@H](C(C)=O)[C@H](c1cccc([N+](=O)[O-])c1)c1c([O-])c2ccccc2oc1=O	ZINC000040916527	563111446	/nfs/dbraw/zinc/11/14/46/563111446.db2.gz	JHBSZXNSPBPDEC-MSOLQXFVSA-N	-1	0	425.393	3.307	1	5		IGBFRM
O=C(NCc1ccc(F)cc1)c1c([O-])c2ncsc2n(-c2cccc([N+](=O)[O-])c2)c1=O	ZINC000035010327	563088780	/nfs/dbraw/zinc/08/87/80/563088780.db2.gz	WZUINEFXKXTGHH-UHFFFAOYSA-N	-1	0	440.412	3.130	1	5		IGBFRM
C[C@@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cn(C)cc2[N+](=O)[O-])C1	ZINC000027101095	563039677	/nfs/dbraw/zinc/03/96/77/563039677.db2.gz	MPYZQAMQBYHHOH-GFCCVEGCSA-N	-1	0	428.420	3.311	1	5		IGBFRM
COc1ccc2c(c1-c1cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc1N)OCO2	ZINC000040421179	563102205	/nfs/dbraw/zinc/10/22/05/563102205.db2.gz	CJPHJTBDQIBLOI-UHFFFAOYSA-N	-1	0	443.437	3.382	1	5		IGBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000013840007	563012284	/nfs/dbraw/zinc/01/22/84/563012284.db2.gz	KZKXFKBXZRTLQQ-NSHDSACASA-N	-1	0	443.275	3.021	1	5		IGBFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc4ccc5ccccc5c4c3)S[C@H]12	ZINC000026261043	563030269	/nfs/dbraw/zinc/03/02/69/563030269.db2.gz	ISVNOPDHAFLBFT-VCZCTPPBSA-N	-1	0	449.484	3.358	1	5		IGBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000027555925	563043757	/nfs/dbraw/zinc/04/37/57/563043757.db2.gz	KZKXFKBXZRTLQQ-LLVKDONJSA-N	-1	0	443.275	3.021	1	5		IGBFRM
O=c1oc2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029236831	563076987	/nfs/dbraw/zinc/07/69/87/563076987.db2.gz	LCBFIEXOJLHCMZ-UHFFFAOYSA-N	-1	0	429.860	3.378	1	5		IGBFRM
C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@H](C)O1	ZINC000040866422	563108776	/nfs/dbraw/zinc/10/87/76/563108776.db2.gz	ITRKMACHYHKVNB-STQMWFEESA-N	-1	0	441.415	3.350	1	5		IGBFRM
CCOC(=O)[C@@H](C(C)=O)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000040916533	563111407	/nfs/dbraw/zinc/11/14/07/563111407.db2.gz	UHJCEKZGXKWYDC-ZWKOTPCHSA-N	-1	0	425.393	3.307	1	5		IGBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000027557773	563043928	/nfs/dbraw/zinc/04/39/28/563043928.db2.gz	CLTMQJVHEPMOKF-LLVKDONJSA-N	-1	0	432.376	3.278	1	5		IGBFRM
CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cn(C)cc2[N+](=O)[O-])CC1	ZINC000027093893	563039483	/nfs/dbraw/zinc/03/94/83/563039483.db2.gz	MNUNHRPHHNOFNX-UHFFFAOYSA-N	-1	0	428.420	3.311	1	5		IGBFRM
CCOC(=O)[C@@H](C(C)=O)[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000040916537	563111420	/nfs/dbraw/zinc/11/14/20/563111420.db2.gz	UHJCEKZGXKWYDC-ROUUACIJSA-N	-1	0	425.393	3.307	1	5		IGBFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc4c(ccc5ccccc54)c3)S[C@H]12	ZINC000026261050	563030281	/nfs/dbraw/zinc/03/02/81/563030281.db2.gz	SNFBHFMPLWKIIE-VCZCTPPBSA-N	-1	0	449.484	3.358	1	5		IGBFRM
Nc1[nH]c(=S)[nH]c2nc3nc(=S)[n-]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12	ZINC000040413047	563101960	/nfs/dbraw/zinc/10/19/60/563101960.db2.gz	UNRZPCSTVZRONW-UHFFFAOYSA-N	-1	0	439.526	3.085	1	5		IGBFRM
Cn1cc(-c2cnc3ccc4ccc([N-]S(=O)(=O)C(F)(F)F)cc4c(=O)c3c2)cn1	ZINC000072109364	563163251	/nfs/dbraw/zinc/16/32/51/563163251.db2.gz	PWEWKROHMINCBH-UHFFFAOYSA-N	-1	0	434.399	3.410	1	5		IGBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000026377778	563031271	/nfs/dbraw/zinc/03/12/71/563031271.db2.gz	DBGOIFJIQXMMCW-LLVKDONJSA-N	-1	0	432.376	3.278	1	5		IGBFRM
C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@H](C)O1	ZINC000040866420	563108808	/nfs/dbraw/zinc/10/88/08/563108808.db2.gz	ITRKMACHYHKVNB-BETUJISGSA-N	-1	0	441.415	3.350	1	5		IGBFRM
C[N+]1(COP(=O)([O-])[O-])CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	ZINC000002022422	562925651	/nfs/dbraw/zinc/92/56/51/562925651.db2.gz	CNXCGYPKFUBIHZ-UHFFFAOYSA-O	-1	0	438.828	3.353	1	5		IGBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000013840031	563012296	/nfs/dbraw/zinc/01/22/96/563012296.db2.gz	CLTMQJVHEPMOKF-NSHDSACASA-N	-1	0	432.376	3.278	1	5		IGBFRM
Cc1ncc([N+](=O)[O-])n1CCOc1c(Br)cc(Br)cc1C(=O)[O-]	ZINC000045391359	563134067	/nfs/dbraw/zinc/13/40/67/563134067.db2.gz	UQFKIUCXAOKWSZ-UHFFFAOYSA-N	-1	0	449.055	3.402	1	5		IGBFRM
C[C@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cc([N+](=O)[O-])cn2C)C1	ZINC000027100788	563039714	/nfs/dbraw/zinc/03/97/14/563039714.db2.gz	NGIKSNCYQQSGHF-LBPRGKRZSA-N	-1	0	428.420	3.311	1	5		IGBFRM
C[C@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cn(C)cc2[N+](=O)[O-])C1	ZINC000027101099	563039648	/nfs/dbraw/zinc/03/96/48/563039648.db2.gz	MPYZQAMQBYHHOH-LBPRGKRZSA-N	-1	0	428.420	3.311	1	5		IGBFRM
Cn1c(=O)c2c([O-])c(C(=O)NCc3ccc(F)cc3)ccc2nc1-c1ccc([N+](=O)[O-])cc1	ZINC000084713100	563177786	/nfs/dbraw/zinc/17/77/86/563177786.db2.gz	SKWUNMBVMINBGQ-UHFFFAOYSA-N	-1	0	448.410	3.283	1	5		IGBFRM
C[C@@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cc([N+](=O)[O-])cn2C)C1	ZINC000027100783	563039708	/nfs/dbraw/zinc/03/97/08/563039708.db2.gz	NGIKSNCYQQSGHF-GFCCVEGCSA-N	-1	0	428.420	3.311	1	5		IGBFRM
CC(C)(C)c1ccc(CNC(=O)NCc2ccc([N-]S(C)(=O)=O)c([N+](=O)[O-])c2)cc1	ZINC000013672936	563000142	/nfs/dbraw/zinc/00/01/42/563000142.db2.gz	AAFJEHWCEZKTKP-UHFFFAOYSA-N	-1	0	434.518	3.263	1	5		IGBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	ZINC000026380115	563031334	/nfs/dbraw/zinc/03/13/34/563031334.db2.gz	JCSOANSPQZJVHX-LLVKDONJSA-N	-1	0	443.275	3.021	1	5		IGBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	ZINC000013863123	563013299	/nfs/dbraw/zinc/01/32/99/563013299.db2.gz	JCSOANSPQZJVHX-NSHDSACASA-N	-1	0	443.275	3.021	1	5		IGBFRM
C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@@H](C)O1	ZINC000040866424	563108788	/nfs/dbraw/zinc/10/87/88/563108788.db2.gz	ITRKMACHYHKVNB-CHWSQXEVSA-N	-1	0	441.415	3.350	1	5		IGBFRM
CCOC(=O)[C@@H](C(C)=O)[C@H](c1cccc([N+](=O)[O-])c1)c1c([O-])c2ccccc2oc1=O	ZINC000040916529	563111415	/nfs/dbraw/zinc/11/14/15/563111415.db2.gz	JHBSZXNSPBPDEC-ROUUACIJSA-N	-1	0	425.393	3.307	1	5		IGBFRM
CCCC[C@H](O[P@@H](=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000026568436	563033157	/nfs/dbraw/zinc/03/31/57/563033157.db2.gz	PPHMVRBCABAKLJ-HOTGVXAUSA-N	-1	0	429.410	3.022	1	5		IGBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCSCC3)c([N+](=O)[O-])cc2c1=O	ZINC000040873745	563109198	/nfs/dbraw/zinc/10/91/98/563109198.db2.gz	LPLIYUWFTOSOEA-UHFFFAOYSA-N	-1	0	429.429	3.289	1	5		IGBFRM
CCOC(=O)[C@H](C(C)=O)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000040916531	563111450	/nfs/dbraw/zinc/11/14/50/563111450.db2.gz	UHJCEKZGXKWYDC-QZTJIDSGSA-N	-1	0	425.393	3.307	1	5		IGBFRM