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)CC[N@H+]2Cc1ccc(I)c([N+](=O)[O-])c1	ZINC000013740366	562986741	/nfs/dbraw/zinc/98/67/41/562986741.db2.gz	CPFHAWLKYQUCNB-XFPJRNFQSA-N	1	1	478.330	4.629	1	5		JJBFMO
CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035190815	563119296	/nfs/dbraw/zinc/11/92/96/563119296.db2.gz	SSGBERKKSKOIMI-UHFFFAOYSA-N	1	1	469.350	4.573	1	5		JJBFMO
COc1ccc([N+](=O)[O-])c([C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCOc2ccccc2)c1	ZINC000040891837	563153193	/nfs/dbraw/zinc/15/31/93/563153193.db2.gz	XUURCLJGCPKDLG-AREMUKBSSA-N	1	1	464.518	4.647	1	5		JJBFMO
COc1ccc([N+](=O)[O-])c([C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CCOc2ccccc2)c1	ZINC000040891837	563153194	/nfs/dbraw/zinc/15/31/94/563153194.db2.gz	XUURCLJGCPKDLG-AREMUKBSSA-N	1	1	464.518	4.647	1	5		JJBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2	ZINC000040898261	563154240	/nfs/dbraw/zinc/15/42/40/563154240.db2.gz	SETUYMXOMAZAIL-UHFFFAOYSA-N	1	1	476.533	4.857	1	5		JJBFMO
C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1	ZINC000040913362	563154942	/nfs/dbraw/zinc/15/49/42/563154942.db2.gz	ZKSPWTXSXSXFPO-UHFFFAOYSA-N	1	1	486.616	4.788	1	5		JJBFMO
CC[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NC)c1	ZINC000013781335	562992118	/nfs/dbraw/zinc/99/21/18/562992118.db2.gz	HXQCOCVRUGEICR-UHFFFAOYSA-N	1	1	460.530	4.955	1	5		JJBFMO
C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Cc2ccccc21	ZINC000040866321	563151139	/nfs/dbraw/zinc/15/11/39/563151139.db2.gz	QBADAHRHGKRIFZ-UHFFFAOYSA-N	1	1	498.627	4.692	1	5		JJBFMO
CNC(=O)Oc1cccc(C[N@@H+](C)CCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013781321	562992219	/nfs/dbraw/zinc/99/22/19/562992219.db2.gz	KBOSVOZLQUMJKM-UHFFFAOYSA-N	1	1	460.530	4.955	1	5		JJBFMO
C[N@H+]1CCC[C@H]1CCNC(=O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3	ZINC000026728363	563034080	/nfs/dbraw/zinc/03/40/80/563034080.db2.gz	WSXYBDKZFNJOTP-SFHVURJKSA-N	1	1	493.611	4.663	1	5		JJBFMO
[O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@H]32)[C@H]5O4	ZINC000238768588	717163067	/nfs/dbraw/zinc/16/30/67/717163067.db2.gz	YGVDXBJSMGJURA-MFOWENLASA-N	1	1	494.717	4.578	1	5		JJBFMO
[O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@H]32)[C@H]5O4	ZINC000238768588	717163070	/nfs/dbraw/zinc/16/30/70/717163070.db2.gz	YGVDXBJSMGJURA-MFOWENLASA-N	1	1	494.717	4.578	1	5		JJBFMO
COc1ccc([N+](=O)[O-])c([C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCOc2ccccc2)c1	ZINC000040891836	563153182	/nfs/dbraw/zinc/15/31/82/563153182.db2.gz	XUURCLJGCPKDLG-SANMLTNESA-N	1	1	464.518	4.647	1	5		JJBFMO
COc1ccc([N+](=O)[O-])c([C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CCOc2ccccc2)c1	ZINC000040891836	563153183	/nfs/dbraw/zinc/15/31/83/563153183.db2.gz	XUURCLJGCPKDLG-SANMLTNESA-N	1	1	464.518	4.647	1	5		JJBFMO
C[N@H+]1CCC[C@@H]1CCNC(=O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3	ZINC000026728358	563034069	/nfs/dbraw/zinc/03/40/69/563034069.db2.gz	WSXYBDKZFNJOTP-GOSISDBHSA-N	1	1	493.611	4.663	1	5		JJBFMO
Cc1[nH+]ccn1-c1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C)c1[N+](=O)[O-]	ZINC000028821415	563080658	/nfs/dbraw/zinc/08/06/58/563080658.db2.gz	QBFBGJYAIVNGJP-UHFFFAOYSA-N	1	1	460.338	4.837	1	5		JJBFMO
C[N@@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)[C@@]12c1ccccc1NC2=O	ZINC000040403110	563139717	/nfs/dbraw/zinc/13/97/17/563139717.db2.gz	ZJOAVGUYGVLFTO-GJDOKZOISA-N	1	1	492.535	4.768	1	5		JJBFMO
C[N@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)[C@@]12c1ccccc1NC2=O	ZINC000040403110	563139719	/nfs/dbraw/zinc/13/97/19/563139719.db2.gz	ZJOAVGUYGVLFTO-GJDOKZOISA-N	1	1	492.535	4.768	1	5		JJBFMO
C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21	ZINC000040874093	563151902	/nfs/dbraw/zinc/15/19/02/563151902.db2.gz	OZZXZQHWEXYLEZ-UHFFFAOYSA-N	1	1	484.600	4.768	1	5		JJBFMO
O=c1c2ccccc2oc2cc(OCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc(O)c12	ZINC000040891539	563152997	/nfs/dbraw/zinc/15/29/97/563152997.db2.gz	WQRZYYVUELXYCN-UHFFFAOYSA-N	1	1	464.949	4.896	1	5		JJBFMO
[O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000040392376	717127125	/nfs/dbraw/zinc/12/71/25/717127125.db2.gz	YGVDXBJSMGJURA-SSLKDGFCSA-N	1	1	494.717	4.578	1	5		JJBFMO
[O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000040392376	717127127	/nfs/dbraw/zinc/12/71/27/717127127.db2.gz	YGVDXBJSMGJURA-SSLKDGFCSA-N	1	1	494.717	4.578	1	5		JJBFMO
[O-][N@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000255284432	717171731	/nfs/dbraw/zinc/17/17/31/717171731.db2.gz	YGVDXBJSMGJURA-STHZOCRGSA-N	1	1	494.717	4.578	1	5		JJBFMO
[O-][N@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000255284432	717171732	/nfs/dbraw/zinc/17/17/32/717171732.db2.gz	YGVDXBJSMGJURA-STHZOCRGSA-N	1	1	494.717	4.578	1	5		JJBFMO
CCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013781323	562992210	/nfs/dbraw/zinc/99/22/10/562992210.db2.gz	ALPCPHJLBPNALD-UHFFFAOYSA-N	1	1	460.530	4.955	1	5		JJBFMO
CCOc1ccccc1-c1nnc(SCCC[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)s1	ZINC000026024960	563022050	/nfs/dbraw/zinc/02/20/50/563022050.db2.gz	MYTGKUMUOJDSPE-UHFFFAOYSA-N	1	1	485.635	4.816	1	5		JJBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])cc1)CC2	ZINC000040914800	563155308	/nfs/dbraw/zinc/15/53/08/563155308.db2.gz	VFBAMLGLZJGKAV-FMIVXFBMSA-N	1	1	487.556	4.865	1	5		JJBFMO
[O-][N@@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000299806842	717180237	/nfs/dbraw/zinc/18/02/37/717180237.db2.gz	YGVDXBJSMGJURA-NRLARQQTSA-N	1	1	494.717	4.578	1	5		JJBFMO
[O-][N@@+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N@@H+]5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000299806842	717180245	/nfs/dbraw/zinc/18/02/45/717180245.db2.gz	YGVDXBJSMGJURA-NRLARQQTSA-N	1	1	494.717	4.578	1	5		JJBFMO
COc1cc2c3cnc4cc5c(cc4c3n(CC[N@@H+](C)Cc3ccccc3)c(=O)c2cc1OC)OCO5	ZINC000028520528	563066216	/nfs/dbraw/zinc/06/62/16/563066216.db2.gz	VSRFWSKODMQGLJ-UHFFFAOYSA-N	1	1	497.551	4.581	1	5		JJBFMO
CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21	ZINC000013524235	562971268	/nfs/dbraw/zinc/97/12/68/562971268.db2.gz	KURHRGSFXFOQGG-UHFFFAOYSA-N	1	1	487.622	4.791	1	5		JJBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2	ZINC000040913976	563155131	/nfs/dbraw/zinc/15/51/31/563155131.db2.gz	GAVZNCJRMXEVRP-UHFFFAOYSA-N	1	1	476.533	4.857	1	5		JJBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc1)CC2	ZINC000040913974	563155134	/nfs/dbraw/zinc/15/51/34/563155134.db2.gz	FVRYHYDWSRRHJD-UHFFFAOYSA-N	1	1	476.533	4.857	1	5		JJBFMO