smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCO)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(C)CCO)cc1[N+](=O)[O-])C2=O	ZINC000006878751	552975953	/nfs/dbraw/zinc/97/59/53/552975953.db2.gz	VZJDGIXAUOJRRJ-UHFFFAOYSA-N	0	0	544.520	-0.060	50	5		KBBARN
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000008442720	553044360	/nfs/dbraw/zinc/04/43/60/553044360.db2.gz	BABWLIQJKBECLM-UHFFFAOYSA-N	0	0	524.402	-0.372	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000010708643	553338076	/nfs/dbraw/zinc/33/80/76/553338076.db2.gz	OADOZGSBTPKXJT-SFHVURJKSA-N	0	0	541.564	-0.936	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000010708644	553338067	/nfs/dbraw/zinc/33/80/67/553338067.db2.gz	OADOZGSBTPKXJT-GOSISDBHSA-N	0	0	541.564	-0.936	50	5		KBBARN
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000012516991	553382560	/nfs/dbraw/zinc/38/25/60/553382560.db2.gz	MCGICHYWTJWQJM-SNVBAGLBSA-N	0	0	501.499	-0.327	50	5		KBBARN
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000012516992	553382556	/nfs/dbraw/zinc/38/25/56/553382556.db2.gz	MCGICHYWTJWQJM-JTQLQIEISA-N	0	0	501.499	-0.327	50	5		KBBARN
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)CC2)cc1C(N)=O	ZINC000014074881	553499836	/nfs/dbraw/zinc/49/98/36/553499836.db2.gz	MESNZBLCPXNTER-UHFFFAOYSA-N	0	0	519.584	-0.069	50	5		KBBARN
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000025665130	553812499	/nfs/dbraw/zinc/81/24/99/553812499.db2.gz	UCPFDBPCKOQFIK-XYEKPRFQSA-N	0	0	519.460	-0.498	50	5		KBBARN
O=C(NCC(CN1CCN(CC(CNC(=O)c2ccccc2)([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	ZINC000033355066	553932928	/nfs/dbraw/zinc/93/29/28/553932928.db2.gz	HKMUFVXSKSHPQA-UHFFFAOYSA-N	0	0	588.534	-0.037	50	5		KBBARN
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000037246041	554231045	/nfs/dbraw/zinc/23/10/45/554231045.db2.gz	UCPFDBPCKOQFIK-BKMJFVCUSA-N	0	0	519.460	-0.498	50	5		KBBARN
COc1ccc(Cn2c(=O)cnn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1[N+](=O)[O-]	ZINC000070670043	553600115	/nfs/dbraw/zinc/60/01/15/553600115.db2.gz	FQDBJBNMFAUXJY-PFKOEMKTSA-N	0	0	608.513	-0.374	50	5	biogenic	KBBARN
COc1ccc(Cn2c(=O)cnn([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1[N+](=O)[O-]	ZINC000070670044	553600051	/nfs/dbraw/zinc/60/00/51/553600051.db2.gz	FQDBJBNMFAUXJY-ZXGKGEBGSA-N	0	0	608.513	-0.374	50	5	biogenic	KBBARN
Nc1nc(N2CCN(c3nc(N)c([N+](=O)[O-])c(N4CCOCC4)n3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-]	ZINC000097984941	554019693	/nfs/dbraw/zinc/01/96/93/554019693.db2.gz	XIWQGGROVVQKDS-UHFFFAOYSA-N	0	0	532.522	-0.753	50	5		KBBARN
O=C1c2cc(S(=O)(=O)NCCO)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NCCO)cc2[N+](=O)[O-]	ZINC000100502359	554406352	/nfs/dbraw/zinc/40/63/52/554406352.db2.gz	QMVHTRJKXYEPAF-UHFFFAOYSA-N	0	0	516.466	-0.744	50	5		KBBARN
O=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N1C[C@@H](c2ccccc2)C(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])=N1	ZINC000102888781	555122129	/nfs/dbraw/zinc/12/21/29/555122129.db2.gz	VBZZZFGLPUSYJU-NSHDSACASA-N	0	0	558.329	-0.740	50	5		KBBARN
O=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N1C[C@H](c2ccccc2)C(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])=N1	ZINC000102888783	555122175	/nfs/dbraw/zinc/12/21/75/555122175.db2.gz	VBZZZFGLPUSYJU-LLVKDONJSA-N	0	0	558.329	-0.740	50	5		KBBARN
Cn1c2ncn(CC(=O)OCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)c2c(=O)n(C)c1=O	ZINC000102922333	555147408	/nfs/dbraw/zinc/14/74/08/555147408.db2.gz	PHWZDYCMDMHJQD-UHFFFAOYSA-N	0	0	563.530	-0.187	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000103128855	555297178	/nfs/dbraw/zinc/29/71/78/555297178.db2.gz	XLMKPHJHFGQMDB-CRAIPNDOSA-N	0	0	556.575	-0.732	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000103128860	555297214	/nfs/dbraw/zinc/29/72/14/555297214.db2.gz	XLMKPHJHFGQMDB-MAUKXSAKSA-N	0	0	556.575	-0.732	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000108835075	571426830	/nfs/dbraw/zinc/42/68/30/571426830.db2.gz	XLMKPHJHFGQMDB-QAPCUYQASA-N	0	0	556.575	-0.732	50	5		KBBARN
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000108835079	571426809	/nfs/dbraw/zinc/42/68/09/571426809.db2.gz	XLMKPHJHFGQMDB-YJBOKZPZSA-N	0	0	556.575	-0.732	50	5		KBBARN
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000253493433	572291541	/nfs/dbraw/zinc/29/15/41/572291541.db2.gz	UCPFDBPCKOQFIK-FVFMATGLSA-N	0	0	519.460	-0.498	50	5		KBBARN
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@@H]([N+](=O)[O-])C[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000253493434	572291571	/nfs/dbraw/zinc/29/15/71/572291571.db2.gz	UCPFDBPCKOQFIK-YCZCMDOPSA-N	0	0	519.460	-0.498	50	5		KBBARN