smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccc([N+](=O)[O-])cc4)c3Nc3[nH]c(=O)[n-]c(=O)c32)cc1	ZINC000040424671	563142928	/nfs/dbraw/zinc/14/29/28/563142928.db2.gz	ZKMAXEQBIKWYAG-HXUWFJFHSA-N	-1	3	492.495	4.370	1	5		JIBFHM
O=C(/C=C/c1ccc(-n2ccnc2)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000049047602	563199617	/nfs/dbraw/zinc/19/96/17/563199617.db2.gz	JOQVYBHIXXXINH-WTDSWWLTSA-N	-1	3	467.445	4.081	1	5		JIBFHM
O=C(NCCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1	ZINC000013443324	562963813	/nfs/dbraw/zinc/96/38/13/562963813.db2.gz	OIFVWTGMYAJXTJ-UHFFFAOYSA-N	-1	3	455.536	4.017	1	5		JIBFHM
Cn1ccc2ccc3c4[nH]c5c(cccc5CCCN5CCN(C)CC5)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000022452042	563017024	/nfs/dbraw/zinc/01/70/24/563017024.db2.gz	ATHMTZOFUCSRPV-UHFFFAOYSA-N	-1	3	479.584	4.030	1	5		JIBFHM
Cn1ccc2ccc3c4[nH]c5c(cccc5CCN5CCSCC5)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535142	562972599	/nfs/dbraw/zinc/97/25/99/562972599.db2.gz	NZXJTWVLQGCJJH-UHFFFAOYSA-N	-1	3	468.582	4.441	1	5		JIBFHM
O=C([N-]c1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000040401108	563139478	/nfs/dbraw/zinc/13/94/78/563139478.db2.gz	OAJWSEGDJMAOJJ-UHFFFAOYSA-N	-1	3	451.446	4.097	1	5		JIBFHM
CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832637	562999865	/nfs/dbraw/zinc/99/98/65/562999865.db2.gz	CXQZPZXQSZNCKT-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832637	562999866	/nfs/dbraw/zinc/99/98/66/562999866.db2.gz	CXQZPZXQSZNCKT-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
Cn1ccc2ccc3c4[nH]c5c(cccc5CCCN5CCOCC5)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535157	562972568	/nfs/dbraw/zinc/97/25/68/562972568.db2.gz	APPFRBZOALDJNI-UHFFFAOYSA-N	-1	3	466.541	4.114	1	5		JIBFHM
Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OCCCCC(=O)[O-])ccc1n2C	ZINC000026270909	563025123	/nfs/dbraw/zinc/02/51/23/563025123.db2.gz	AHRCTBROLPTJBX-UHFFFAOYSA-N	-1	3	476.577	4.113	1	5		JIBFHM
COC[C@@H]1C[C@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000027551032	563045955	/nfs/dbraw/zinc/04/59/55/563045955.db2.gz	KZUFDOMTNKRDOD-FYXLEKITSA-N	-1	3	494.551	4.315	1	5		JIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(CN4CCOCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945590	563006657	/nfs/dbraw/zinc/00/66/57/563006657.db2.gz	GYEYQBWBBUTVAF-UHFFFAOYSA-N	-1	3	464.525	4.091	1	5		JIBFHM
COC[C@H]1C[C@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000027551040	563045988	/nfs/dbraw/zinc/04/59/88/563045988.db2.gz	KZUFDOMTNKRDOD-BSXKMYNKSA-N	-1	3	494.551	4.315	1	5		JIBFHM
COc1ccc2c(c1)n(CCCN1CCOCC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O	ZINC000013535105	562972618	/nfs/dbraw/zinc/97/26/18/562972618.db2.gz	FVTCOCMWUORHEE-UHFFFAOYSA-N	-1	3	496.567	4.054	1	5		JIBFHM
O=C(NCCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc2ccccc21	ZINC000013443354	562963891	/nfs/dbraw/zinc/96/38/91/562963891.db2.gz	QLOPXXURXBHVMH-UHFFFAOYSA-N	-1	3	470.551	4.408	1	5		JIBFHM
O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1	ZINC000040424262	563142730	/nfs/dbraw/zinc/14/27/30/563142730.db2.gz	CHPCAIBZNWKXLF-LJQANCHMSA-N	-1	3	478.468	4.061	1	5		JIBFHM
CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832641	562999904	/nfs/dbraw/zinc/99/99/04/562999904.db2.gz	RXYHGDMFKBIBOR-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832641	562999906	/nfs/dbraw/zinc/99/99/06/562999906.db2.gz	RXYHGDMFKBIBOR-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472363	562965951	/nfs/dbraw/zinc/96/59/51/562965951.db2.gz	IFNPTXPWWYFXLK-UHFFFAOYSA-N	-1	3	461.442	4.086	1	5		JIBFHM
Cc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccc([N+](=O)[O-])cc4)c3Nc3[nH]c(=O)[n-]c(=O)c32)cc1	ZINC000040424673	563142936	/nfs/dbraw/zinc/14/29/36/563142936.db2.gz	ZKMAXEQBIKWYAG-FQEVSTJZSA-N	-1	3	492.495	4.370	1	5		JIBFHM
CCc1ccccc1[C@H]1CCN(Cc2cccnc2)[C@@H](c2ccc([O-])c(NC(N)=O)c2)[C@@H]1[N+](=O)[O-]	ZINC000040767294	563148458	/nfs/dbraw/zinc/14/84/58/563148458.db2.gz	QAKDXQOGBHUZBV-IEZKXTBUSA-N	-1	3	475.549	4.216	1	5		JIBFHM
Cc1ccc(NC(=O)[N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1	ZINC000001617772	562921606	/nfs/dbraw/zinc/92/16/06/562921606.db2.gz	SZAXVQXCAWBQNQ-UHFFFAOYSA-N	-1	3	472.801	4.009	1	5		JIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1C[C@@H](CO)C3	ZINC000014945605	563006673	/nfs/dbraw/zinc/00/66/73/563006673.db2.gz	WJKMSWAGLOGXLK-JTQLQIEISA-N	-1	3	474.314	4.240	1	5		JIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1C[C@@H](CO)C3	ZINC000014945607	563006671	/nfs/dbraw/zinc/00/66/71/563006671.db2.gz	MNRDIPITARDCSE-JTQLQIEISA-N	-1	3	463.415	4.496	1	5		JIBFHM
CCOC(=O)c1c(C)nc(C)cc1NCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nnn[n-]1	ZINC000013742172	562987283	/nfs/dbraw/zinc/98/72/83/562987283.db2.gz	LRTRZLGGAOWDNL-UHFFFAOYSA-N	-1	3	480.528	4.334	1	5		JIBFHM
CCOC(=O)c1c(C)nc(C)cc1NCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[n-]n1	ZINC000013742172	562987284	/nfs/dbraw/zinc/98/72/84/562987284.db2.gz	LRTRZLGGAOWDNL-UHFFFAOYSA-N	-1	3	480.528	4.334	1	5		JIBFHM
O=C(/C=C/c1ccc(-n2cnnc2)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000045245206	563181592	/nfs/dbraw/zinc/18/15/92/563181592.db2.gz	OYKCSJOLMCIHGA-KGVSQERTSA-N	-1	3	467.445	4.081	1	5		JIBFHM
COC[C@@H]1C[C@@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000027551028	563045980	/nfs/dbraw/zinc/04/59/80/563045980.db2.gz	KZUFDOMTNKRDOD-IFRHOVDESA-N	-1	3	494.551	4.315	1	5		JIBFHM
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040862459	563150321	/nfs/dbraw/zinc/15/03/21/563150321.db2.gz	PQWOTXFUZNCHGT-UHFFFAOYSA-N	-1	3	494.523	4.191	1	5		JIBFHM
O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccccc1	ZINC000040424263	563142732	/nfs/dbraw/zinc/14/27/32/563142732.db2.gz	CHPCAIBZNWKXLF-IBGZPJMESA-N	-1	3	478.468	4.061	1	5		JIBFHM
O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000040430529	563143668	/nfs/dbraw/zinc/14/36/68/563143668.db2.gz	APXVSVMGXYYIML-LJQANCHMSA-N	-1	3	478.468	4.061	1	5		JIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1C[C@H](CO)C3	ZINC000014945606	563006669	/nfs/dbraw/zinc/00/66/69/563006669.db2.gz	MNRDIPITARDCSE-SNVBAGLBSA-N	-1	3	463.415	4.496	1	5		JIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1C[C@H](CO)C3	ZINC000014945604	563006695	/nfs/dbraw/zinc/00/66/95/563006695.db2.gz	WJKMSWAGLOGXLK-SNVBAGLBSA-N	-1	3	474.314	4.240	1	5		JIBFHM
O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000040430531	563143662	/nfs/dbraw/zinc/14/36/62/563143662.db2.gz	APXVSVMGXYYIML-IBGZPJMESA-N	-1	3	478.468	4.061	1	5		JIBFHM
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832633	562999914	/nfs/dbraw/zinc/99/99/14/562999914.db2.gz	DEYPAOCOYLNSFR-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832633	562999916	/nfs/dbraw/zinc/99/99/16/562999916.db2.gz	DEYPAOCOYLNSFR-UHFFFAOYSA-N	-1	3	496.531	4.180	1	5		JIBFHM
COC[C@@H]1C[C@H](COC)[C@@H]2N[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000027551036	563045970	/nfs/dbraw/zinc/04/59/70/563045970.db2.gz	KZUFDOMTNKRDOD-QLRUOVDTSA-N	-1	3	494.551	4.315	1	5		JIBFHM