smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]ccc(N2CCN3C(=O)C(=O)NC[C@H]3C2)c1[N+](=O)[O-]	ZINC001350475147	918064229	/nfs/dbraw/zinc/06/42/29/918064229.db2.gz	XNAGYIYDHBLPAQ-ZETCQYMHSA-N	-1	3	307.266	-1.158	20	5		DABDHM
CS(=O)(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593528342	372982670	/nfs/dbraw/zinc/98/26/70/372982670.db2.gz	ROSSIBSWBVQBFU-UHFFFAOYSA-N	-1	3	324.340	-1.183	20	5		DABDHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593578741	372982874	/nfs/dbraw/zinc/98/28/74/372982874.db2.gz	XLBMXOADWNSUSH-ZETCQYMHSA-N	-1	3	304.284	-1.625	20	5		DABDHM
NC(=O)COCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593561699	372983057	/nfs/dbraw/zinc/98/30/57/372983057.db2.gz	CZRJTSALEHUGOF-UHFFFAOYSA-N	-1	3	304.284	-1.230	20	5		DABDHM
O=C1[N-]C(=O)N2CCN(CCn3cc([N+](=O)[O-])ccc3=O)C[C@@H]12	ZINC000352766404	409681289	/nfs/dbraw/zinc/68/12/89/409681289.db2.gz	CERHGIAJGYLHHU-JTQLQIEISA-N	-1	3	321.293	-1.008	20	5		DABDHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](CO)C(N)=O	ZINC000352630368	263249559	/nfs/dbraw/zinc/24/95/59/263249559.db2.gz	NZZLTJPHYURTQW-SSDOTTSWSA-N	-1	3	319.295	-1.272	20	5		DABDHM
NS(=O)(=O)CCNc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1	ZINC000737765970	598499493	/nfs/dbraw/zinc/49/94/93/598499493.db2.gz	RTGFXVIIWMESOO-UHFFFAOYSA-N	-1	3	314.287	-1.130	20	5		DABDHM
NS(=O)(=O)CCNc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1	ZINC000737765970	598499494	/nfs/dbraw/zinc/49/94/94/598499494.db2.gz	RTGFXVIIWMESOO-UHFFFAOYSA-N	-1	3	314.287	-1.130	20	5		DABDHM
O=C(Cn1ncnn1)NCCNc1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC001093889521	781522621	/nfs/dbraw/zinc/52/26/21/781522621.db2.gz	FRBSREPRNRCLDN-UHFFFAOYSA-N	-1	3	308.258	-1.090	20	5		DABDHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000358898157	372865549	/nfs/dbraw/zinc/86/55/49/372865549.db2.gz	ZKRFXXNPIXSSSL-ZETCQYMHSA-N	-1	3	303.296	-1.020	20	5		DABDHM
CNS(=O)(=O)CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593589593	372983344	/nfs/dbraw/zinc/98/33/44/372983344.db2.gz	VZYVFIFXVUJHFR-UHFFFAOYSA-N	-1	3	324.340	-1.183	20	5		DABDHM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@@]2(O)CCN(C)C2)n1	ZINC000599276744	373039965	/nfs/dbraw/zinc/03/99/65/373039965.db2.gz	BONHWZVATPQOAG-JTQLQIEISA-N	-1	3	319.343	-1.327	20	5		DABDHM
O=C1[N-]C(=O)N2CCN(CCn3cc([N+](=O)[O-])ccc3=O)C[C@H]12	ZINC000352766412	409681227	/nfs/dbraw/zinc/68/12/27/409681227.db2.gz	CERHGIAJGYLHHU-SNVBAGLBSA-N	-1	3	321.293	-1.008	20	5		DABDHM
NC(=O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000358347561	263231267	/nfs/dbraw/zinc/23/12/67/263231267.db2.gz	UQERXBNXAVDHCD-UHFFFAOYSA-N	-1	3	316.295	-1.525	20	5		DABDHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](CO)C(N)=O	ZINC000352630768	263299668	/nfs/dbraw/zinc/29/96/68/263299668.db2.gz	QSUNLFLPCGMXQL-ZETCQYMHSA-N	-1	3	319.295	-1.272	20	5		DABDHM
O=C(CNc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1)NCCO	ZINC000823013979	607115536	/nfs/dbraw/zinc/11/55/36/607115536.db2.gz	DUYRYGHHJATNDQ-UHFFFAOYSA-N	-1	3	308.258	-1.310	20	5		DABDHM
O=C(CNc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1)NCCO	ZINC000823013979	607115537	/nfs/dbraw/zinc/11/55/37/607115537.db2.gz	DUYRYGHHJATNDQ-UHFFFAOYSA-N	-1	3	308.258	-1.310	20	5		DABDHM
CN(CCNC(=O)Cn1cnnn1)c1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC001099921950	782513353	/nfs/dbraw/zinc/51/33/53/782513353.db2.gz	NRWJQUTVYDAXEY-UHFFFAOYSA-N	-1	3	322.285	-1.066	20	5		DABDHM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593567140	372982059	/nfs/dbraw/zinc/98/20/59/372982059.db2.gz	ABLVXOQOWBNZMR-ZETCQYMHSA-N	-1	3	305.268	-1.198	20	5		DABDHM
COC(=O)[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593574277	372982642	/nfs/dbraw/zinc/98/26/42/372982642.db2.gz	PEECMWAJTCUPNT-ZETCQYMHSA-N	-1	3	305.268	-1.198	20	5		DABDHM
COC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593574276	372983020	/nfs/dbraw/zinc/98/30/20/372983020.db2.gz	PEECMWAJTCUPNT-SSDOTTSWSA-N	-1	3	305.268	-1.198	20	5		DABDHM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@@H]2CNCCO2)n1	ZINC000599100706	373034614	/nfs/dbraw/zinc/03/46/14/373034614.db2.gz	MAAGCNOYJRIEDA-ZETCQYMHSA-N	-1	3	305.316	-1.405	20	5		DABDHM
O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCO	ZINC000272093884	373441725	/nfs/dbraw/zinc/44/17/25/373441725.db2.gz	JYJXALQXPBYORL-UHFFFAOYSA-N	-1	3	303.296	-1.018	20	5		DABDHM
Nc1nc(N2CCC[C@@]3(C2)NC(=O)[N-]C3=O)ncc1[N+](=O)[O-]	ZINC000432935965	409808535	/nfs/dbraw/zinc/80/85/35/409808535.db2.gz	FUNOWOHGDYFBSX-NSHDSACASA-N	-1	3	307.270	-0.855	20	5		DABDHM
Cn1cc([N+](=O)[O-])c(C(=O)n2ncc(-c3nnn[n-]3)c2N)n1	ZINC000826362657	608279174	/nfs/dbraw/zinc/27/91/74/608279174.db2.gz	CHKSUJKRHDAZMD-UHFFFAOYSA-N	-1	3	304.230	-1.024	20	5		DABDHM
CNC(=O)[C@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000845920815	663885094	/nfs/dbraw/zinc/88/50/94/663885094.db2.gz	JZPXYCDHTJBZRS-SSDOTTSWSA-N	-1	3	304.284	-1.625	20	5		DABDHM
NCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262445166	373113491	/nfs/dbraw/zinc/11/34/91/373113491.db2.gz	CNOYUAKVLFDSJB-UHFFFAOYSA-N	-1	3	302.312	-1.052	20	5		DABDHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](CO)C(N)=O	ZINC000352630369	409681886	/nfs/dbraw/zinc/68/18/86/409681886.db2.gz	NZZLTJPHYURTQW-ZETCQYMHSA-N	-1	3	319.295	-1.272	20	5		DABDHM
COC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C(N)=O	ZINC000845905095	663885340	/nfs/dbraw/zinc/88/53/40/663885340.db2.gz	CZBTWGGQWLYCEP-SSDOTTSWSA-N	-1	3	304.284	-1.232	20	5		DABDHM
O=c1[n-]ccc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1[N+](=O)[O-]	ZINC001350475140	918066147	/nfs/dbraw/zinc/06/61/47/918066147.db2.gz	XNAGYIYDHBLPAQ-SSDOTTSWSA-N	-1	3	307.266	-1.158	20	5		DABDHM
CN(CCNC(=O)Cn1ccc(=O)c([N+](=O)[O-])c1)CC(=O)[O-]	ZINC001598491259	992295221	/nfs/dbraw/zinc/29/52/21/992295221.db2.gz	VGIYIWQCTDEBGZ-UHFFFAOYSA-N	-1	3	312.282	-1.111	20	5		DABDHM
NC(=O)[C@@]1([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CCOC1	ZINC000594492838	372991485	/nfs/dbraw/zinc/99/14/85/372991485.db2.gz	CDEMCRVEJJQLHO-SNVBAGLBSA-N	-1	3	316.295	-1.088	20	5		DABDHM
NC(=O)[C@H](CO)[N-]S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1	ZINC000352604541	409333836	/nfs/dbraw/zinc/33/38/36/409333836.db2.gz	YWKSYMGSFQAOEB-JTQLQIEISA-N	-1	3	317.323	-1.097	20	5		DABDHM
O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1	ZINC000352450138	409681816	/nfs/dbraw/zinc/68/18/16/409681816.db2.gz	HNEWUGAGMULUFY-VIFPVBQESA-N	-1	3	322.281	-1.056	20	5		DABDHM
COc1ccc(S(=O)(=O)[N-][C@@H](CO)C(N)=O)c([N+](=O)[O-])c1	ZINC000352604111	263239291	/nfs/dbraw/zinc/23/92/91/263239291.db2.gz	SHCRQAQTRGZJHE-ZETCQYMHSA-N	-1	3	319.295	-1.272	20	5		DABDHM
NC(=O)[C@@H](CO)[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-]	ZINC000352627239	263282726	/nfs/dbraw/zinc/28/27/26/263282726.db2.gz	TUUBUSDOIRFFHY-SECBINFHSA-N	-1	3	317.323	-1.097	20	5		DABDHM
CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000593578740	372982016	/nfs/dbraw/zinc/98/20/16/372982016.db2.gz	XLBMXOADWNSUSH-SSDOTTSWSA-N	-1	3	304.284	-1.625	20	5		DABDHM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@H]2CNCCO2)n1	ZINC000599100705	373034916	/nfs/dbraw/zinc/03/49/16/373034916.db2.gz	MAAGCNOYJRIEDA-SSDOTTSWSA-N	-1	3	305.316	-1.405	20	5		DABDHM
COCCNCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599109607	373037004	/nfs/dbraw/zinc/03/70/04/373037004.db2.gz	VILBJMDUCJYIKD-UHFFFAOYSA-N	-1	3	307.332	-1.157	20	5		DABDHM
CCN(CCO)CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599281142	373040480	/nfs/dbraw/zinc/04/04/80/373040480.db2.gz	HDJPNRWDYGADGN-UHFFFAOYSA-N	-1	3	321.359	-1.079	20	5		DABDHM
NC(=O)[C@@H](CO)[N-]S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1	ZINC000352604542	263246884	/nfs/dbraw/zinc/24/68/84/263246884.db2.gz	YWKSYMGSFQAOEB-SNVBAGLBSA-N	-1	3	317.323	-1.097	20	5		DABDHM
CN(C)CCN(CC(=O)[O-])C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000739606685	596901835	/nfs/dbraw/zinc/90/18/35/596901835.db2.gz	JKOXJGBVKGPJLM-UHFFFAOYSA-N	-1	3	300.275	-1.339	20	5		DABDHM
Cn1ncc([N+](=O)[O-])c1C(=O)n1ncc(-c2nnn[n-]2)c1N	ZINC000826366520	609268423	/nfs/dbraw/zinc/26/84/23/609268423.db2.gz	MDPMFHUDXKUIDN-UHFFFAOYSA-N	-1	3	304.230	-1.024	20	5		DABDHM
CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000358898151	372864834	/nfs/dbraw/zinc/86/48/34/372864834.db2.gz	ZKRFXXNPIXSSSL-SSDOTTSWSA-N	-1	3	303.296	-1.020	20	5		DABDHM
CN(C)C[C@@](C)(O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599264884	373039861	/nfs/dbraw/zinc/03/98/61/373039861.db2.gz	FOYDAAFLZPNPCA-JTQLQIEISA-N	-1	3	321.359	-1.081	20	5		DABDHM
COc1ccc(S(=O)(=O)[N-][C@H](CO)C(N)=O)c([N+](=O)[O-])c1	ZINC000352604110	409680647	/nfs/dbraw/zinc/68/06/47/409680647.db2.gz	SHCRQAQTRGZJHE-SSDOTTSWSA-N	-1	3	319.295	-1.272	20	5		DABDHM
NC(=O)[C@H](CO)[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-]	ZINC000352627240	409681091	/nfs/dbraw/zinc/68/10/91/409681091.db2.gz	TUUBUSDOIRFFHY-VIFPVBQESA-N	-1	3	317.323	-1.097	20	5		DABDHM
Nc1nc(N2CCC[C@]3(C2)NC(=O)[N-]C3=O)ncc1[N+](=O)[O-]	ZINC000432935954	409806631	/nfs/dbraw/zinc/80/66/31/409806631.db2.gz	FUNOWOHGDYFBSX-LLVKDONJSA-N	-1	3	307.270	-0.855	20	5		DABDHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](CO)C(N)=O	ZINC000352630767	263289731	/nfs/dbraw/zinc/28/97/31/263289731.db2.gz	QSUNLFLPCGMXQL-SSDOTTSWSA-N	-1	3	319.295	-1.272	20	5		DABDHM
O=C(CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)N1CCNCC1	ZINC000563106044	333391283	/nfs/dbraw/zinc/39/12/83/333391283.db2.gz	DCPCUBOIBCGDLO-UHFFFAOYSA-N	-1	3	309.282	-1.143	20	5		DABDHM
NS(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000265287296	527298533	/nfs/dbraw/zinc/29/85/33/527298533.db2.gz	JSSFOMMZPFFSMD-UHFFFAOYSA-N	-1	3	324.340	-1.334	20	5		DABDHM
CN(CCNC(=O)CNC(N)=O)c1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC001099910710	782510300	/nfs/dbraw/zinc/51/03/00/782510300.db2.gz	PPXBZARIJOQGFS-UHFFFAOYSA-N	-1	3	312.286	-1.084	20	5		DABDHM
O=C(Cn1cnnn1)NCCNc1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC001093506513	781512372	/nfs/dbraw/zinc/51/23/72/781512372.db2.gz	WLYYMKFBCPHUOB-UHFFFAOYSA-N	-1	3	308.258	-1.090	20	5		DABDHM
NC(=O)[C@]1([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CCOC1	ZINC000594492835	372992145	/nfs/dbraw/zinc/99/21/45/372992145.db2.gz	CDEMCRVEJJQLHO-JTQLQIEISA-N	-1	3	316.295	-1.088	20	5		DABDHM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@]2(O)CCN(C)C2)n1	ZINC000599276746	373039346	/nfs/dbraw/zinc/03/93/46/373039346.db2.gz	BONHWZVATPQOAG-SNVBAGLBSA-N	-1	3	319.343	-1.327	20	5		DABDHM
CN(C)C[C@](C)(O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599264892	373040287	/nfs/dbraw/zinc/04/02/87/373040287.db2.gz	FOYDAAFLZPNPCA-SNVBAGLBSA-N	-1	3	321.359	-1.081	20	5		DABDHM
O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN2C(=O)[N-]C(=O)[C@H]2C1	ZINC000352450137	409681533	/nfs/dbraw/zinc/68/15/33/409681533.db2.gz	HNEWUGAGMULUFY-SECBINFHSA-N	-1	3	322.281	-1.056	20	5		DABDHM
CNC(=O)[C@@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000845920816	663884851	/nfs/dbraw/zinc/88/48/51/663884851.db2.gz	JZPXYCDHTJBZRS-ZETCQYMHSA-N	-1	3	304.284	-1.625	20	5		DABDHM
COC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C(N)=O	ZINC000845905096	663885209	/nfs/dbraw/zinc/88/52/09/663885209.db2.gz	CZBTWGGQWLYCEP-ZETCQYMHSA-N	-1	3	304.284	-1.232	20	5		DABDHM
NC(=O)C(=O)N[C@@H]1[C@H]2CN(c3cc[n-]c(=O)c3[N+](=O)[O-])C[C@H]21	ZINC001060470028	677845183	/nfs/dbraw/zinc/84/51/83/677845183.db2.gz	VTRUQLHYDFXYHY-BDINMYNLSA-N	-1	3	307.266	-1.269	20	5		DABDHM
NCc1nc(=O)[n-]n1-c1ncnc(N2CCOCC2)c1[N+](=O)[O-]	ZINC001168760962	776056803	/nfs/dbraw/zinc/05/68/03/776056803.db2.gz	VXFZUYNIFPSLPQ-UHFFFAOYSA-N	-1	3	322.285	-1.034	20	5		DABDHM
NC(=O)C(=O)N(CCO)CCNc1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC001111557169	781498740	/nfs/dbraw/zinc/49/87/40/781498740.db2.gz	KRDJDXRNNYZURL-UHFFFAOYSA-N	-1	3	313.270	-1.587	20	5		DABDHM