smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)[N-]C(=O)CCNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000278789736	483714718	/nfs/dbraw/zinc/71/47/18/483714718.db2.gz	ZQFAIVCWULFEOQ-UHFFFAOYSA-N	-1	0	372.359	-1.093	20	5		FABDRM
O=C([O-])[C@H]1CN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CCS1(=O)=O	ZINC000424408621	483711415	/nfs/dbraw/zinc/71/14/15/483711415.db2.gz	LTZRXSVZLUCXCO-SECBINFHSA-N	-1	0	361.336	-1.316	20	5		FABDRM
O=C([O-])[C@@H]1CN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CCS1(=O)=O	ZINC000424408622	483711448	/nfs/dbraw/zinc/71/14/48/483711448.db2.gz	LTZRXSVZLUCXCO-VIFPVBQESA-N	-1	0	361.336	-1.316	20	5		FABDRM
CN(CC(=O)N1CCC[C@@H](C(=O)[O-])C1)C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000540775218	482669186	/nfs/dbraw/zinc/66/91/86/482669186.db2.gz	VYCCKUHBZJKDTO-SECBINFHSA-N	-1	0	354.323	-1.032	20	5		FABDRM
CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000540775222	482668810	/nfs/dbraw/zinc/66/88/10/482668810.db2.gz	VYCCKUHBZJKDTO-VIFPVBQESA-N	-1	0	354.323	-1.032	20	5		FABDRM
CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594777406	483494023	/nfs/dbraw/zinc/49/40/23/483494023.db2.gz	FMBIIPZGGARFHE-UHFFFAOYSA-N	-1	0	353.382	-1.336	20	5		FABDRM
O=C([O-])[C@]12COC[C@H]1CN(C(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)C2	ZINC000595276369	483499492	/nfs/dbraw/zinc/49/94/92/483499492.db2.gz	OEGGGIRRLXIVLL-YMTOWFKASA-N	-1	0	367.318	-1.533	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCS(=O)(=O)NC2CC2)n1	ZINC000599214609	482556363	/nfs/dbraw/zinc/55/63/63/482556363.db2.gz	YVONRLNMKYLAQM-UHFFFAOYSA-N	-1	0	353.382	-1.312	20	5		FABDRM
CN(CCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])S(C)(=O)=O	ZINC000599216543	482556569	/nfs/dbraw/zinc/55/65/69/482556569.db2.gz	TVCJJYBIYSIDOA-UHFFFAOYSA-N	-1	0	355.398	-1.112	20	5		FABDRM
CC(=O)N1CCN(CC[N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])CC1	ZINC000599216968	482556535	/nfs/dbraw/zinc/55/65/35/482556535.db2.gz	WVYGXAHYOHQMNJ-UHFFFAOYSA-N	-1	0	360.396	-1.229	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCC(=O)N2CCN(C)CC2)n1	ZINC000599217555	482555750	/nfs/dbraw/zinc/55/57/50/482555750.db2.gz	BPCAZIQVQAWRCN-UHFFFAOYSA-N	-1	0	360.396	-1.229	20	5		FABDRM
COC(=O)C[C@H]([N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)OC	ZINC000599223356	482556321	/nfs/dbraw/zinc/55/63/21/482556321.db2.gz	SXIZUAWLVHPERV-LURJTMIESA-N	-1	0	350.309	-1.289	20	5		FABDRM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)OC	ZINC000599223357	482555504	/nfs/dbraw/zinc/55/55/04/482555504.db2.gz	SXIZUAWLVHPERV-ZCFIWIBFSA-N	-1	0	350.309	-1.289	20	5		FABDRM
CCS(=O)(=O)NCCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599225232	482556330	/nfs/dbraw/zinc/55/63/30/482556330.db2.gz	GYVTUUJDACDRHN-UHFFFAOYSA-N	-1	0	355.398	-1.064	20	5		FABDRM
CC(C)NS(=O)(=O)CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599226001	482555819	/nfs/dbraw/zinc/55/58/19/482555819.db2.gz	RGUJXWRGBRHCMK-UHFFFAOYSA-N	-1	0	355.398	-1.066	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)n1	ZINC000599226286	482556255	/nfs/dbraw/zinc/55/62/55/482556255.db2.gz	UZPORZLXRNKRAG-UHFFFAOYSA-N	-1	0	353.382	-1.358	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CC(C)(C)NS(C)(=O)=O)n1	ZINC000599229736	482556053	/nfs/dbraw/zinc/55/60/53/482556053.db2.gz	YFQYUICJNJYULK-UHFFFAOYSA-N	-1	0	355.398	-1.066	20	5		FABDRM
CNC(=O)[C@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599233056	482555343	/nfs/dbraw/zinc/55/53/43/482555343.db2.gz	QXKJESURNWGTLR-MRVPVSSYSA-N	-1	0	374.379	-1.656	20	5		FABDRM
CNC(=O)[C@@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599233057	482556004	/nfs/dbraw/zinc/55/60/04/482556004.db2.gz	QXKJESURNWGTLR-QMMMGPOBSA-N	-1	0	374.379	-1.656	20	5		FABDRM
CC(C)NS(=O)(=O)NCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599294656	482556208	/nfs/dbraw/zinc/55/62/08/482556208.db2.gz	FSWKGCORMBKAIA-UHFFFAOYSA-N	-1	0	370.413	-1.561	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C2CC(NS(C)(=O)=O)C2)n1	ZINC000599300048	482555423	/nfs/dbraw/zinc/55/54/23/482555423.db2.gz	LMGOSQQXZRKGOT-UHFFFAOYSA-N	-1	0	353.382	-1.313	20	5		FABDRM
COC(=O)c1cn(CC[N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])nn1	ZINC000599305596	482556417	/nfs/dbraw/zinc/55/64/17/482556417.db2.gz	ZPRHOOGGJYIBGE-UHFFFAOYSA-N	-1	0	359.324	-1.315	20	5		FABDRM
CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599319306	482555383	/nfs/dbraw/zinc/55/53/83/482555383.db2.gz	XWLYXXUHDCEQND-UHFFFAOYSA-N	-1	0	356.386	-1.997	20	5		FABDRM
CC[C@H](CNS(C)(=O)=O)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599319723	482557666	/nfs/dbraw/zinc/55/76/66/482557666.db2.gz	IQOWWLRLXQHUOG-SSDOTTSWSA-N	-1	0	355.398	-1.066	20	5		FABDRM
CC[C@@H](CNS(C)(=O)=O)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599319724	482557715	/nfs/dbraw/zinc/55/77/15/482557715.db2.gz	IQOWWLRLXQHUOG-ZETCQYMHSA-N	-1	0	355.398	-1.066	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCN(S(C)(=O)=O)C2)n1	ZINC000599340648	482555611	/nfs/dbraw/zinc/55/56/11/482555611.db2.gz	XFDCPEVNPYYHDR-SSDOTTSWSA-N	-1	0	353.382	-1.360	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCN(S(C)(=O)=O)C2)n1	ZINC000599340649	482556094	/nfs/dbraw/zinc/55/60/94/482556094.db2.gz	XFDCPEVNPYYHDR-ZETCQYMHSA-N	-1	0	353.382	-1.360	20	5		FABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCCN2CCC[C@H]2C(N)=O)n1	ZINC000599395807	482557188	/nfs/dbraw/zinc/55/71/88/482557188.db2.gz	KZTBLRBEGLOPHJ-VIFPVBQESA-N	-1	0	360.396	-1.054	20	5		FABDRM
COC(=O)CCNC(=O)CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599476863	482557364	/nfs/dbraw/zinc/55/73/64/482557364.db2.gz	OCWJJUNGTKRHOS-UHFFFAOYSA-N	-1	0	363.352	-1.324	20	5		FABDRM
CN(C)S(=O)(=O)N1CC([N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])C1	ZINC000599501057	482557298	/nfs/dbraw/zinc/55/72/98/482557298.db2.gz	IEASQRXEEJMVCY-UHFFFAOYSA-N	-1	0	365.393	-1.241	20	5		FABDRM
CN(C)S(=O)(=O)N1CC([N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])C1	ZINC000599501860	482557695	/nfs/dbraw/zinc/55/76/95/482557695.db2.gz	YZAVETJMEILGRB-UHFFFAOYSA-N	-1	0	368.397	-1.903	20	5		FABDRM
O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH][n-]1	ZINC000732277728	658057373	/nfs/dbraw/zinc/05/73/73/658057373.db2.gz	NQTJBKFMJLUVOB-UHFFFAOYSA-N	-1	0	355.332	-1.135	20	5		FABDRM
O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(=O)[nH][n-]1	ZINC000732278743	658057510	/nfs/dbraw/zinc/05/75/10/658057510.db2.gz	DUSLYBINSNZYJU-UHFFFAOYSA-N	-1	0	355.332	-1.135	20	5		FABDRM
O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc(=O)[nH][n-]1	ZINC000735119176	658316314	/nfs/dbraw/zinc/31/63/14/658316314.db2.gz	XXLNLEOEKHWEJY-UHFFFAOYSA-N	-1	0	355.332	-1.135	20	5		FABDRM
Cn1cc(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)c(=O)[nH]c1=O	ZINC000750757537	658463637	/nfs/dbraw/zinc/46/36/37/658463637.db2.gz	AKUKGVPOKWGXFC-UHFFFAOYSA-N	-1	0	355.288	-1.092	20	5		FABDRM
Cn1c(=O)ccn(CC(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)c1=O	ZINC000750757716	658464933	/nfs/dbraw/zinc/46/49/33/658464933.db2.gz	RWUXKCRNMPFUDG-UHFFFAOYSA-N	-1	0	369.315	-1.645	20	5		FABDRM
O=C(CN1CCCS1(=O)=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1	ZINC000750757960	658464864	/nfs/dbraw/zinc/46/48/64/658464864.db2.gz	GHSINPMINGKOBI-UHFFFAOYSA-N	-1	0	364.361	-1.170	20	5		FABDRM
CN(CC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)S(C)(=O)=O	ZINC000750758882	658464873	/nfs/dbraw/zinc/46/48/73/658464873.db2.gz	GDCTZVGQDRJZCJ-UHFFFAOYSA-N	-1	0	352.350	-1.314	20	5		FABDRM
NC(=O)CS(=O)(=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1	ZINC000766915048	658508507	/nfs/dbraw/zinc/50/85/07/658508507.db2.gz	FFRPRTGQZXPSGJ-UHFFFAOYSA-N	-1	0	372.359	-1.024	20	5		FABDRM
NC(=O)CS(=O)(=O)[N-]C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000766928866	658509182	/nfs/dbraw/zinc/50/91/82/658509182.db2.gz	VQDDLHRLSUBUJQ-UHFFFAOYSA-N	-1	0	372.359	-1.024	20	5		FABDRM
Cn1nncc1S(=O)(=O)[N-]C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000781742659	658543896	/nfs/dbraw/zinc/54/38/96/658543896.db2.gz	WDXKCOSFQJKQLS-UHFFFAOYSA-N	-1	0	368.331	-1.042	20	5		FABDRM
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)c2nn(C)cc2[N+](=O)[O-])CC1	ZINC000813945231	658607109	/nfs/dbraw/zinc/60/71/09/658607109.db2.gz	GRYHQGASOOXBQZ-UHFFFAOYSA-N	-1	0	360.352	-1.533	20	5		FABDRM
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)Cn2ccc([N+](=O)[O-])n2)CC1	ZINC000813945848	658607300	/nfs/dbraw/zinc/60/73/00/658607300.db2.gz	PIHJTBCPAADKBP-UHFFFAOYSA-N	-1	0	360.352	-1.684	20	5		FABDRM
CCn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)N2CCN(C(C)=O)CC2)n1	ZINC000813947763	658607962	/nfs/dbraw/zinc/60/79/62/658607962.db2.gz	WHGKNBJLZQTWAY-UHFFFAOYSA-N	-1	0	374.379	-1.050	20	5		FABDRM
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000813949308	658608101	/nfs/dbraw/zinc/60/81/01/658608101.db2.gz	RVUJZYAIOLNYFT-UHFFFAOYSA-N	-1	0	360.352	-1.684	20	5		FABDRM
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CCn2cc([N+](=O)[O-])cn2)CC1	ZINC000813949940	658608040	/nfs/dbraw/zinc/60/80/40/658608040.db2.gz	QQDQOYKWXHFFNO-UHFFFAOYSA-N	-1	0	374.379	-1.294	20	5		FABDRM
Cn1cnn(CCC(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)c1=O	ZINC000815974861	658613347	/nfs/dbraw/zinc/61/33/47/658613347.db2.gz	SXDHTBJIZWVYQZ-UHFFFAOYSA-N	-1	0	356.320	-1.220	20	5		FABDRM
O=C([O-])CNC(=O)COC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	ZINC000821531937	597828111	/nfs/dbraw/zinc/82/81/11/597828111.db2.gz	MRZDLWBUHGTHBK-UHFFFAOYSA-N	-1	0	365.254	-1.065	20	5		FABDRM
O=C([O-])CNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000821532352	604330763	/nfs/dbraw/zinc/33/07/63/604330763.db2.gz	RLLPEKQRMAPIEH-UHFFFAOYSA-N	-1	0	365.254	-1.065	20	5		FABDRM
Cn1c(=O)c(-c2nnn[n-]2)c(NCCn2cc([N+](=O)[O-])cn2)n(C)c1=O	ZINC000822599276	607175854	/nfs/dbraw/zinc/17/58/54/607175854.db2.gz	CDUULTRGIYDHJP-UHFFFAOYSA-N	-1	0	362.310	-1.519	20	5		FABDRM
Cn1cc(-c2nnn[n-]2)c(=O)n(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O	ZINC000822604843	599304761	/nfs/dbraw/zinc/30/47/61/599304761.db2.gz	MUPWQZFTCDIILG-MRVPVSSYSA-N	-1	0	363.294	-2.107	20	5		FABDRM
Cn1cc(-c2nnn[n-]2)c(=O)n(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O	ZINC000822604844	599305267	/nfs/dbraw/zinc/30/52/67/599305267.db2.gz	MUPWQZFTCDIILG-QMMMGPOBSA-N	-1	0	363.294	-2.107	20	5		FABDRM
O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)CCN1	ZINC000823535682	606731878	/nfs/dbraw/zinc/73/18/78/606731878.db2.gz	DTKGOVAAUGIJMS-UHFFFAOYSA-N	-1	0	353.320	-1.105	20	5		FABDRM
COC(=O)[C@H](CO)NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1	ZINC000826103885	608565478	/nfs/dbraw/zinc/56/54/78/608565478.db2.gz	MZJXKYKSCRWLLF-LURJTMIESA-N	-1	0	372.319	-1.413	20	5		FABDRM
COC(=O)[C@@H](CO)NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1	ZINC000826103886	608565753	/nfs/dbraw/zinc/56/57/53/608565753.db2.gz	MZJXKYKSCRWLLF-ZCFIWIBFSA-N	-1	0	372.319	-1.413	20	5		FABDRM
COC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1)C(N)=O	ZINC000826151470	607976159	/nfs/dbraw/zinc/97/61/59/607976159.db2.gz	BQHMYKOVBQQWKI-LURJTMIESA-N	-1	0	371.335	-1.447	20	5		FABDRM
COC[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1)C(N)=O	ZINC000826151471	607976050	/nfs/dbraw/zinc/97/60/50/607976050.db2.gz	BQHMYKOVBQQWKI-ZCFIWIBFSA-N	-1	0	371.335	-1.447	20	5		FABDRM
NC(=O)COCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1	ZINC000826391704	607742922	/nfs/dbraw/zinc/74/29/22/607742922.db2.gz	YDONBPMCUHDMNB-UHFFFAOYSA-N	-1	0	371.335	-1.445	20	5		FABDRM
O=[N+]([O-])c1cccc(S(=O)(=O)N2C[C@H](O)C[C@H](O)C2)c1-c1nnn[n-]1	ZINC000826499938	607660316	/nfs/dbraw/zinc/66/03/16/607660316.db2.gz	FJDUCGAGDFLSDT-OCAPTIKFSA-N	-1	0	370.347	-1.109	20	5		FABDRM
O=[N+]([O-])c1cccc(S(=O)(=O)N(CCO)CCO)c1-c1nnn[n-]1	ZINC000826500023	608422824	/nfs/dbraw/zinc/42/28/24/608422824.db2.gz	IKMGOHOSJMJSIY-UHFFFAOYSA-N	-1	0	358.336	-1.250	20	5		FABDRM
O=[N+]([O-])c1cccc(S(=O)(=O)NCCn2ncnn2)c1-c1nnn[n-]1	ZINC000826500377	607672763	/nfs/dbraw/zinc/67/27/63/607672763.db2.gz	WMVUQOGSOOCRGO-UHFFFAOYSA-N	-1	0	366.323	-1.260	20	5		FABDRM
O=C([O-])N1CCN(C(=O)CNC(=O)NCCn2cc([N+](=O)[O-])cn2)CC1	ZINC000831709593	605455201	/nfs/dbraw/zinc/45/52/01/605455201.db2.gz	WUHDDHVGNJSETR-UHFFFAOYSA-N	-1	0	369.338	-1.087	20	5		FABDRM
O=C([O-])N1CC[C@]2(C1)NC(=O)N(C[C@H](O)Cn1cc([N+](=O)[O-])cn1)C2=O	ZINC000831969278	605298227	/nfs/dbraw/zinc/29/82/27/605298227.db2.gz	KOKUSFVIBGSTFX-NOZJJQNGSA-N	-1	0	368.306	-1.174	20	5		FABDRM
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