smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000008402779	553006517	/nfs/dbraw/zinc/00/65/17/553006517.db2.gz	UMOGHDHLBKVHNB-PXJZQJOASA-N	-3	3	553.619	5.905	50	5		KKBAHL
COC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCCC2	ZINC000096022153	553719943	/nfs/dbraw/zinc/71/99/43/553719943.db2.gz	XTQULGORYMZMSI-UHFFFAOYSA-N	-2	3	574.040	5.463	50	5		KKBAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000097952130	553813285	/nfs/dbraw/zinc/81/32/85/553813285.db2.gz	ZPYUWLTTYHWHBP-DSNGMDLFSA-N	-2	3	541.541	5.073	50	5		KKBAHL
CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2	ZINC000102186408	554893806	/nfs/dbraw/zinc/89/38/06/554893806.db2.gz	BDSOABUZZKMQOX-UHFFFAOYSA-N	-2	3	588.067	5.853	50	5		KKBAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000229988146	572177235	/nfs/dbraw/zinc/17/72/35/572177235.db2.gz	ZPYUWLTTYHWHBP-ISJGIBHGSA-N	-2	3	541.541	5.073	50	5		KKBAHL
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Br)cc2)nc1[N-]c1ccc(Br)cc1	ZINC000016667085	1072897420	/nfs/dbraw/zinc/89/74/20/1072897420.db2.gz	KEUVQLQFGYIRNK-UHFFFAOYSA-N	-2	3	509.114	5.910	50	5		KKBAHL
CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)CCCC2	ZINC000097982524	554003145	/nfs/dbraw/zinc/00/31/45/554003145.db2.gz	NXFUMPUWQYATNX-UHFFFAOYSA-N	-2	3	553.622	5.199	50	5		KKBAHL
O=C(Nc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	ZINC000150481220	571512464	/nfs/dbraw/zinc/51/24/64/571512464.db2.gz	JXDOMQFHSCTUKQ-UHFFFAOYSA-N	-2	3	740.603	7.008	50	5		KKBAHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000253370223	572282020	/nfs/dbraw/zinc/28/20/20/572282020.db2.gz	NZCRJKRKKOLAOJ-GNQCSVJYSA-N	-2	3	785.891	6.158	50	5		KKBAHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000253370226	572282039	/nfs/dbraw/zinc/28/20/39/572282039.db2.gz	NZCRJKRKKOLAOJ-SBKINGPDSA-N	-2	3	785.891	6.158	50	5		KKBAHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)[N-]c3ccccc3C)ccc21	ZINC000002877994	552207973	/nfs/dbraw/zinc/20/79/73/552207973.db2.gz	OCSPNRSVFUJZKV-UHFFFAOYSA-N	-2	3	534.615	5.165	50	5		KKBAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000097983619	554010370	/nfs/dbraw/zinc/01/03/70/554010370.db2.gz	ABFWNTQJBKDUJV-UHFFFAOYSA-N	-2	3	590.643	5.192	50	5		KKBAHL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000107261720	571420056	/nfs/dbraw/zinc/42/00/56/571420056.db2.gz	UMOGHDHLBKVHNB-YTMVLYRLSA-N	-3	3	553.619	5.905	50	5		KKBAHL
COC(=O)[C@H]1[C@@H](C)[C@@H](OC)C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C2=O	ZINC001500987858	1072920290	/nfs/dbraw/zinc/92/02/90/1072920290.db2.gz	HIYLTQREEOINNF-NVXPVAIXSA-N	-2	3	785.891	6.015	50	5		KKBAHL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000018209143	553610486	/nfs/dbraw/zinc/61/04/86/553610486.db2.gz	UMOGHDHLBKVHNB-LMSSTIIKSA-N	-3	3	553.619	5.905	50	5		KKBAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000097952129	553813190	/nfs/dbraw/zinc/81/31/90/553813190.db2.gz	ZPYUWLTTYHWHBP-UBFVSLLYSA-N	-2	3	541.541	5.073	50	5		KKBAHL
COC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)CCCC2	ZINC000102423425	554925551	/nfs/dbraw/zinc/92/55/51/554925551.db2.gz	WWNJMQCGPGMQTO-UHFFFAOYSA-N	-2	3	574.040	5.463	50	5		KKBAHL
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[n-]1	ZINC000102975760	555185980	/nfs/dbraw/zinc/18/59/80/555185980.db2.gz	JHLCHDCDQDOPPG-INIZCTEOSA-N	-2	3	576.612	5.279	50	5		KKBAHL
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[n-]1	ZINC000102975762	555186236	/nfs/dbraw/zinc/18/62/36/555186236.db2.gz	JHLCHDCDQDOPPG-MRXNPFEDSA-N	-2	3	576.612	5.279	50	5		KKBAHL
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169311798	571553283	/nfs/dbraw/zinc/55/32/83/571553283.db2.gz	NZCRJKRKKOLAOJ-LGPAXTBISA-N	-2	3	785.891	6.158	50	5	in-man	KKBAHL
O=[N+]([O-])c1ccc(-c2cc3ccccc3c(-c3c([O-])c(-c4ccc([N+](=O)[O-])cc4)cc4ccccc43)c2[O-])cc1	ZINC000169800146	571560854	/nfs/dbraw/zinc/56/08/54/571560854.db2.gz	MCKOBOYULUSWGP-UHFFFAOYSA-N	-2	3	528.520	8.222	50	5		KKBAHL
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169621200	562864977	/nfs/dbraw/zinc/86/49/77/562864977.db2.gz	NZCRJKRKKOLAOJ-XRCRFVBUSA-N	-2	3	785.891	6.158	50	5	fda	KKBAHL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000107261732	571419949	/nfs/dbraw/zinc/41/99/49/571419949.db2.gz	UMOGHDHLBKVHNB-XRKRLSELSA-N	-3	3	553.619	5.905	50	5		KKBAHL
O=S(=O)([N-]c1ccc2c(c1)nc(-c1ccccc1)c1cc([N-]S(=O)(=O)c3ccccc3)ccc21)c1ccccc1	ZINC000001428910	551669678	/nfs/dbraw/zinc/66/96/78/551669678.db2.gz	JTLVTHIDPUJWIT-UHFFFAOYSA-N	-2	3	565.676	6.657	50	5		KKBAHL
CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCC2	ZINC000097984623	554017468	/nfs/dbraw/zinc/01/74/68/554017468.db2.gz	SYGTXOSKFMTZGJ-UHFFFAOYSA-N	-2	3	588.067	5.853	50	5		KKBAHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000253370224	572282061	/nfs/dbraw/zinc/28/20/61/572282061.db2.gz	NZCRJKRKKOLAOJ-RMVCAJOCSA-N	-2	3	785.891	6.158	50	5		KKBAHL
CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000102431970	554927138	/nfs/dbraw/zinc/92/71/38/554927138.db2.gz	BURGTVRUJQSDGH-UHFFFAOYSA-N	-2	3	562.029	5.591	50	5		KKBAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000102712923	555017313	/nfs/dbraw/zinc/01/73/13/555017313.db2.gz	ZPYUWLTTYHWHBP-CCDWMCETSA-N	-2	3	541.541	5.073	50	5		KKBAHL
O=C(Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000150435099	571495316	/nfs/dbraw/zinc/49/53/16/571495316.db2.gz	DIMXOQCVKOJLBR-UHFFFAOYSA-N	-2	3	679.683	6.471	50	5		KKBAHL
CCCCCCc1cc2cc(-c3cc4c5cc(CCCCCC)c([O-])cc5oc(=O)c4c(C)n3)c(=O)oc2cc1[O-]	ZINC000097998446	554041417	/nfs/dbraw/zinc/04/14/17/554041417.db2.gz	YSLGONBBOHSYOT-UHFFFAOYSA-N	-2	3	555.671	8.080	50	5	biogenic	KKBAHL
O=C(Nc1cc(Cc2ccc([O-])c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)ccc1[O-])c1ccc([N+](=O)[O-])cc1	ZINC000003142779	552295038	/nfs/dbraw/zinc/29/50/38/552295038.db2.gz	ANGRKWKKZATTLJ-UHFFFAOYSA-N	-2	3	528.477	5.010	50	5		KKBAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000003179180	552300383	/nfs/dbraw/zinc/30/03/83/552300383.db2.gz	CEOLEZHRTRDPOZ-UHFFFAOYSA-N	-2	3	590.643	5.192	50	5		KKBAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-]	ZINC000059651328	554418296	/nfs/dbraw/zinc/41/82/96/554418296.db2.gz	FZHPXTOUGUUOLF-UHFFFAOYSA-N	-2	3	549.936	5.177	50	5		KKBAHL
Nc1c([N+](=O)[O-])c([N-]c2ccc(Br)cc2)nc([N-]c2ccc(Br)cc2)c1[N+](=O)[O-]	ZINC000101079822	1069769799	/nfs/dbraw/zinc/76/97/99/1069769799.db2.gz	RDGYSDUULHHCJZ-UHFFFAOYSA-N	-2	3	524.129	5.492	50	5		KKBAHL
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000253975480	1072842854	/nfs/dbraw/zinc/84/28/54/1072842854.db2.gz	NZCRJKRKKOLAOJ-IIBMFGDOSA-N	-2	3	785.891	6.158	50	5	investigational	KKBAHL
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[N-]c3cc([N+](=O)[O-])ccc3F)c(Cl)cc2Cl)cc1Cl	ZINC000003229467	552314807	/nfs/dbraw/zinc/31/48/07/552314807.db2.gz	XORIOUNMZMYZFJ-UHFFFAOYSA-N	-2	3	578.789	5.764	50	5		KKBAHL
O=C(Nc1cc(C(c2ccc([O-])c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1[O-])c1ccc([N+](=O)[O-])cc1	ZINC000150414903	571485303	/nfs/dbraw/zinc/48/53/03/571485303.db2.gz	DAECRSIXZCPEEY-UHFFFAOYSA-N	-2	3	664.471	6.830	50	5		KKBAHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000253370225	572282045	/nfs/dbraw/zinc/28/20/45/572282045.db2.gz	NZCRJKRKKOLAOJ-SACGYSQDSA-N	-2	3	785.891	6.158	50	5		KKBAHL