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]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(I)c([N+](=O)[O-])c1	ZINC000013740366	562986742	/nfs/dbraw/zinc/98/67/42/562986742.db2.gz	CPFHAWLKYQUCNB-XFPJRNFQSA-N	0	1	478.330	4.629	1	5		JJBFMN
CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[nH]n1	ZINC000013742160	562987200	/nfs/dbraw/zinc/98/72/00/562987200.db2.gz	ZRNTZASSCRYQEQ-UHFFFAOYSA-N	0	1	472.936	4.587	1	5		JJBFMN
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)c2c([nH+]1)CCCC2	ZINC000013742168	562987175	/nfs/dbraw/zinc/98/71/75/562987175.db2.gz	SFABNWVQLDOCBF-UHFFFAOYSA-N	0	1	463.541	4.949	1	5		JJBFMN
CCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000026503070	563029222	/nfs/dbraw/zinc/02/92/22/563029222.db2.gz	IRPUKYZSRMCQGP-UHFFFAOYSA-N	0	1	454.534	4.985	1	5		JJBFMN
CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726500	562984979	/nfs/dbraw/zinc/98/49/79/562984979.db2.gz	IBNAPGSCYPCZRO-UHFFFAOYSA-N	0	1	486.554	4.510	1	5		JJBFMN
O=C(Cc1ccccc1)N1CCC(N2CCN(C(=O)c3c4ccccc4cc4ccccc43)CC2)CC1	ZINC000049051583	563200113	/nfs/dbraw/zinc/20/01/13/563200113.db2.gz	XDJRYHVMHXUIMU-UHFFFAOYSA-N	0	1	491.635	4.985	1	5		JJBFMN
CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000015261732	717111165	/nfs/dbraw/zinc/11/11/65/717111165.db2.gz	SKOJWJADWCAPSY-FGZHOGPDSA-O	0	1	482.619	4.533	1	5		JJBFMN
CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1	ZINC000013441313	562963361	/nfs/dbraw/zinc/96/33/61/562963361.db2.gz	QDWOSBADSCWLQX-UHFFFAOYSA-N	0	1	450.539	4.793	1	5		JJBFMN
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[nH]n2)c2nc(OC)ccc2n1	ZINC000013742170	562987220	/nfs/dbraw/zinc/98/72/20/562987220.db2.gz	PUAVZJAYZRIZLH-UHFFFAOYSA-N	0	1	490.523	4.627	1	5		JJBFMN
CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[nH]n1	ZINC000013742158	562987269	/nfs/dbraw/zinc/98/72/69/562987269.db2.gz	XWGXENDEGKYWCA-UHFFFAOYSA-N	0	1	461.529	4.506	1	5		JJBFMN
C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026388118	563027075	/nfs/dbraw/zinc/02/70/75/563027075.db2.gz	ATOVTJIRCNOBJZ-IAMBOQNYSA-N	0	1	451.479	4.628	1	5		JJBFMN
CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)CO[P@](=O)([O-])CC[N+](C)(C)C	ZINC000040916022	563155561	/nfs/dbraw/zinc/15/55/61/563155561.db2.gz	XZVWVQIWDKJIQE-FGZHOGPDSA-O	0	1	466.620	4.602	1	5		JJBFMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c4ccccc4nc4ccccc43)cc2)n1	ZINC000005579235	562934164	/nfs/dbraw/zinc/93/41/64/562934164.db2.gz	KSRNAWGBIYPGAS-UHFFFAOYSA-N	0	1	483.553	4.848	1	5		JJBFMN
CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1cccc(OC)c1[N+](=O)[O-]	ZINC000013831899	562999478	/nfs/dbraw/zinc/99/94/78/562999478.db2.gz	QBNTVYNOISITTQ-SFQUDFHCSA-N	0	1	455.536	4.963	1	5		JJBFMN
CN1C(=O)c2c3c4ccccc4n(CCN4CCOCC4)c3c3cc4ccccc4cc3c2C1=O	ZINC000028521598	563066451	/nfs/dbraw/zinc/06/64/51/563066451.db2.gz	QEEPWUZHNZGFLM-UHFFFAOYSA-N	0	1	463.537	4.659	1	5		JJBFMN
O=[N+]([O-])c1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccc1	ZINC000028529515	563068444	/nfs/dbraw/zinc/06/84/44/563068444.db2.gz	QUYAYKFWXNRNJW-UHFFFAOYSA-N	0	1	485.544	4.798	1	5		JJBFMN
O=C(c1c2ccccc2cc2ccccc21)N1CCN(C2CCN(C(=O)C3CCCC3)CC2)CC1	ZINC000049033438	563198227	/nfs/dbraw/zinc/19/82/27/563198227.db2.gz	UHKVJBXGKOUYSF-UHFFFAOYSA-N	0	1	469.629	4.932	1	5		JJBFMN
Cc1cc(C)c2nc(C3CC3)n(Cc3ccc4c(c3)c(=O)c3ccccc3cc4-c3nn[nH]n3)c2n1	ZINC000013742159	562987262	/nfs/dbraw/zinc/98/72/62/562987262.db2.gz	YWKUKFDZXDRJAH-UHFFFAOYSA-N	0	1	473.540	4.821	1	5		JJBFMN
O=C(c1c2ccccc2cc2ccccc21)N1CCN(C2CCN(C(=O)N3CCCCC3)CC2)CC1	ZINC000049067954	563200878	/nfs/dbraw/zinc/20/08/78/563200878.db2.gz	AJIYJPXBZLJLMQ-UHFFFAOYSA-N	0	1	484.644	4.821	1	5		JJBFMN
CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726504	562984959	/nfs/dbraw/zinc/98/49/59/562984959.db2.gz	NMIVJPRSJCLQCG-UHFFFAOYSA-N	0	1	486.554	4.510	1	5		JJBFMN
CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]	ZINC000040567078	563145960	/nfs/dbraw/zinc/14/59/60/563145960.db2.gz	UTCORRCKWDPPLY-UHFFFAOYSA-N	0	1	468.507	4.850	1	5		JJBFMN
CCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013781323	562992213	/nfs/dbraw/zinc/99/22/13/562992213.db2.gz	ALPCPHJLBPNALD-UHFFFAOYSA-N	0	1	460.530	4.955	1	5		JJBFMN
CCCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[nH]n1	ZINC000013742174	562987252	/nfs/dbraw/zinc/98/72/52/562987252.db2.gz	JHYQSQMDRKGUTN-UHFFFAOYSA-N	0	1	475.556	4.896	1	5		JJBFMN
CC(C)CCCCCCCCC[C@H](C)C(=O)OC[C@@H](O)CO[P@](=O)([O-])CC[N+](C)(C)C	ZINC000040916024	563155614	/nfs/dbraw/zinc/15/56/14/563155614.db2.gz	XZVWVQIWDKJIQE-FCHUYYIVSA-O	0	1	466.620	4.602	1	5		JJBFMN
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12	ZINC000005579228	562934193	/nfs/dbraw/zinc/93/41/93/562934193.db2.gz	ZFEZBTOWDVFBML-UHFFFAOYSA-N	0	1	492.944	4.803	1	5		JJBFMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4cc5ccccc5nc43)cc2)n1	ZINC000005729295	562934654	/nfs/dbraw/zinc/93/46/54/562934654.db2.gz	BFCCRFUBHHOGDU-UHFFFAOYSA-N	0	1	483.553	4.848	1	5		JJBFMN