smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002732706	569418978	/nfs/dbraw/zinc/41/89/78/569418978.db2.gz	CGQGXTYRZORXPW-GFCCVEGCSA-N	0	2	444.908	4.202	50	5		IIBALN
O=c1cc2oc3cc(O)c(-c4ccc(O)cc4O)cc3nc-2cc1-c1ccc(O)cc1O	ZINC000004282770	555982881	/nfs/dbraw/zinc/98/28/81/555982881.db2.gz	VBELMRDAQMYTOU-UHFFFAOYSA-N	0	2	429.384	4.155	50	5		IIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)[nH]1	ZINC000032689375	556439026	/nfs/dbraw/zinc/43/90/26/556439026.db2.gz	KBIXDCSGKIOZKA-HJWRWDBZSA-N	0	2	440.818	4.350	50	5		IIBALN
O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1	ZINC000001196072	568736587	/nfs/dbraw/zinc/73/65/87/568736587.db2.gz	KUUPMDSFXHTNSJ-UHFFFAOYSA-N	0	2	431.857	4.301	50	5		IIBALN
Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731620	569419548	/nfs/dbraw/zinc/41/95/48/569419548.db2.gz	SRZFAVIQPVJXND-LBPRGKRZSA-N	0	2	444.908	4.202	50	5		IIBALN
Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002805111	569422628	/nfs/dbraw/zinc/42/26/28/569422628.db2.gz	TXQKVARDPNOBGL-UHFFFAOYSA-N	0	2	438.868	4.050	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000137834678	568893743	/nfs/dbraw/zinc/89/37/43/568893743.db2.gz	LRTXWKMPYITVEG-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000137834678	568893746	/nfs/dbraw/zinc/89/37/46/568893746.db2.gz	LRTXWKMPYITVEG-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
CC(C)(c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002731134	569419054	/nfs/dbraw/zinc/41/90/54/569419054.db2.gz	XDLVCVWQJNFSJD-UHFFFAOYSA-N	0	2	444.908	4.068	50	5		IIBALN
CCc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102756653	557384328	/nfs/dbraw/zinc/38/43/28/557384328.db2.gz	IYRZRYZMLBGFCS-DNVJHFABSA-N	0	2	443.459	4.208	50	5		IIBALN
CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102756653	557384331	/nfs/dbraw/zinc/38/43/31/557384331.db2.gz	IYRZRYZMLBGFCS-DNVJHFABSA-N	0	2	443.459	4.208	50	5		IIBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Oc2nc(C)cs2)c(F)c1	ZINC000328596174	569317828	/nfs/dbraw/zinc/31/78/28/569317828.db2.gz	VWRDXIZNCMUOBR-UHFFFAOYSA-N	0	2	439.446	4.101	50	5		IIBALN
COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1	ZINC000008628153	569469416	/nfs/dbraw/zinc/46/94/16/569469416.db2.gz	ZHPLVZXPXUFTDQ-UHFFFAOYSA-N	0	2	444.309	4.442	50	5		IIBALN
COc1ccc(CCn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[nH]c2=S)cc1OC	ZINC000102724591	557369561	/nfs/dbraw/zinc/36/95/61/557369561.db2.gz	HDROLMPSZHFNDC-UHFFFAOYSA-N	0	2	443.506	4.442	50	5		IIBALN
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1F	ZINC000006142871	568845630	/nfs/dbraw/zinc/84/56/30/568845630.db2.gz	DMTMHSVGPVLNGT-UHFFFAOYSA-N	0	2	439.428	4.222	50	5		IIBALN
Cc1c(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cnn1-c1ccccc1Cl	ZINC000170617442	569147393	/nfs/dbraw/zinc/14/73/93/569147393.db2.gz	FHOUAUGHRSESSR-UHFFFAOYSA-N	0	2	449.901	4.153	50	5		IIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)[nH]1	ZINC000009234957	569294661	/nfs/dbraw/zinc/29/46/61/569294661.db2.gz	SCZRPYDMSXQHON-GQCTYLIASA-N	0	2	434.235	4.028	50	5		IIBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3Cl)s2)c(Cl)c1	ZINC000079108541	569326038	/nfs/dbraw/zinc/32/60/38/569326038.db2.gz	ZYLMVGBBJYFELN-UHFFFAOYSA-N	0	2	431.282	4.221	50	5		IIBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)c1	ZINC000008741094	569472834	/nfs/dbraw/zinc/47/28/34/569472834.db2.gz	GYPXPOPENSURJG-UHFFFAOYSA-N	0	2	439.428	4.222	50	5		IIBALN
CCCCC[C@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000022512528	520302530	/nfs/dbraw/zinc/30/25/30/520302530.db2.gz	RVXFBIVEBMXHDY-INIZCTEOSA-N	0	2	433.530	4.023	50	5		IIBALN
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(Br)cc1	ZINC000009635314	569554628	/nfs/dbraw/zinc/55/46/28/569554628.db2.gz	CWOJZCPPTAXHQC-UHFFFAOYSA-N	0	2	425.182	4.177	50	5		IIBALN
Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101495099	557289117	/nfs/dbraw/zinc/28/91/17/557289117.db2.gz	IHNHRHOCKQPARK-INIZCTEOSA-N	0	2	440.506	4.415	50	5		IIBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101495099	557289119	/nfs/dbraw/zinc/28/91/19/557289119.db2.gz	IHNHRHOCKQPARK-INIZCTEOSA-N	0	2	440.506	4.415	50	5		IIBALN
Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1	ZINC000023732633	557372522	/nfs/dbraw/zinc/37/25/22/557372522.db2.gz	MKHWTYWQECPCFA-UHFFFAOYSA-N	0	2	428.876	4.088	50	5		IIBALN
Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)c(Cl)c2)n1	ZINC000009349222	569524687	/nfs/dbraw/zinc/52/46/87/569524687.db2.gz	MPLYQHRZSVAUIV-UHFFFAOYSA-N	0	2	427.269	4.197	50	5		IIBALN
Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101767029	557295874	/nfs/dbraw/zinc/29/58/74/557295874.db2.gz	VMVBAQFGYFKXEB-INIZCTEOSA-N	0	2	440.506	4.415	50	5		IIBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101767029	557295876	/nfs/dbraw/zinc/29/58/76/557295876.db2.gz	VMVBAQFGYFKXEB-INIZCTEOSA-N	0	2	440.506	4.415	50	5		IIBALN
CC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002732299	569419080	/nfs/dbraw/zinc/41/90/80/569419080.db2.gz	HDPDPBOYNGXACK-HNNXBMFYSA-N	0	2	444.908	4.284	50	5		IIBALN
CCc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018085690	557235968	/nfs/dbraw/zinc/23/59/68/557235968.db2.gz	IYRZRYZMLBGFCS-ZLNRFVROSA-N	0	2	443.459	4.208	50	5		IIBALN
CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018085690	557235970	/nfs/dbraw/zinc/23/59/70/557235970.db2.gz	IYRZRYZMLBGFCS-ZLNRFVROSA-N	0	2	443.459	4.208	50	5		IIBALN
Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101767035	557295774	/nfs/dbraw/zinc/29/57/74/557295774.db2.gz	VMVBAQFGYFKXEB-MRXNPFEDSA-N	0	2	440.506	4.415	50	5		IIBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101767035	557295777	/nfs/dbraw/zinc/29/57/77/557295777.db2.gz	VMVBAQFGYFKXEB-MRXNPFEDSA-N	0	2	440.506	4.415	50	5		IIBALN
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002731123	569419408	/nfs/dbraw/zinc/41/94/08/569419408.db2.gz	JTPWPHDXHFWXCK-LBPRGKRZSA-N	0	2	444.908	4.088	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000227229398	569431882	/nfs/dbraw/zinc/43/18/82/569431882.db2.gz	WEPISVQXWMCQEK-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000227229398	569431883	/nfs/dbraw/zinc/43/18/83/569431883.db2.gz	WEPISVQXWMCQEK-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000013769931	556729473	/nfs/dbraw/zinc/72/94/73/556729473.db2.gz	LRTXWKMPYITVEG-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000013769931	556729474	/nfs/dbraw/zinc/72/94/74/556729474.db2.gz	LRTXWKMPYITVEG-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000016382108	568885905	/nfs/dbraw/zinc/88/59/05/568885905.db2.gz	ACKCQHJNVGJWFC-UHFFFAOYSA-N	0	2	425.466	4.210	50	5		IIBALN
Cc1c([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cnn1-c1cccc(C(F)(F)F)c1	ZINC000030657066	569445741	/nfs/dbraw/zinc/44/57/41/569445741.db2.gz	OSEOWBULKMPJPF-LLVKDONJSA-N	0	2	434.374	4.304	50	5		IIBALN
Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n(-c2ccccc2C(F)(F)F)n1	ZINC000058355123	569453525	/nfs/dbraw/zinc/45/35/25/569453525.db2.gz	RZIZAFIJMJKBGO-UHFFFAOYSA-N	0	2	440.403	4.217	50	5		IIBALN
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000006142083	568845479	/nfs/dbraw/zinc/84/54/79/568845479.db2.gz	YVNJZFCILHTZML-UHFFFAOYSA-N	0	2	435.465	4.391	50	5		IIBALN
CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1	ZINC000016667484	568931572	/nfs/dbraw/zinc/93/15/72/568931572.db2.gz	RRXKGMVDYKZPHA-UHFFFAOYSA-N	0	2	437.474	4.143	50	5		IIBALN
Cc1ccc(S(=O)(=O)Nc2ncnc3scc(-c4ccccc4)c32)cc1[N+](=O)[O-]	ZINC000328591114	569316947	/nfs/dbraw/zinc/31/69/47/569316947.db2.gz	PLPPCDVYXHEBEK-UHFFFAOYSA-N	0	2	426.479	4.376	50	5		IIBALN
CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21	ZINC000003878240	569456781	/nfs/dbraw/zinc/45/67/81/569456781.db2.gz	AMWYUPBERDGORM-UHFFFAOYSA-N	0	2	438.845	4.280	50	5		IIBALN
Cc1ccc(NC(=O)C[C@H]2SC(c3ccc(Br)cc3)=NC2=O)c([N+](=O)[O-])c1	ZINC000009509467	569542587	/nfs/dbraw/zinc/54/25/87/569542587.db2.gz	BBTVPTKGWWGIGI-OAHLLOKOSA-N	0	2	448.298	4.083	50	5		IIBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(Br)c1	ZINC000084501771	568798074	/nfs/dbraw/zinc/79/80/74/568798074.db2.gz	FYPIHDXXCMDULR-UHFFFAOYSA-N	0	2	425.182	4.177	50	5		IIBALN
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000006142077	568845379	/nfs/dbraw/zinc/84/53/79/568845379.db2.gz	LRMJREWETFXJTJ-UHFFFAOYSA-N	0	2	435.465	4.391	50	5		IIBALN
CC(=O)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Br)c2Cl)c1	ZINC000253425230	569267229	/nfs/dbraw/zinc/26/72/29/569267229.db2.gz	RGELPLJZJBVEJH-UHFFFAOYSA-N	0	2	433.667	4.014	50	5		IIBALN
CCCCC[C@@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000022512523	520282311	/nfs/dbraw/zinc/28/23/11/520282311.db2.gz	RVXFBIVEBMXHDY-MRXNPFEDSA-N	0	2	433.530	4.023	50	5		IIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)[nH]1	ZINC000030840525	569449403	/nfs/dbraw/zinc/44/94/03/569449403.db2.gz	SCZRPYDMSXQHON-XQRVVYSFSA-N	0	2	434.235	4.028	50	5		IIBALN
CCc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000143595677	569563220	/nfs/dbraw/zinc/56/32/20/569563220.db2.gz	IYRZRYZMLBGFCS-YTFSRNRJSA-N	0	2	443.459	4.208	50	5		IIBALN
CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000143595677	569563221	/nfs/dbraw/zinc/56/32/21/569563221.db2.gz	IYRZRYZMLBGFCS-YTFSRNRJSA-N	0	2	443.459	4.208	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018097471	557236615	/nfs/dbraw/zinc/23/66/15/557236615.db2.gz	WEPISVQXWMCQEK-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018097471	557236618	/nfs/dbraw/zinc/23/66/18/557236618.db2.gz	WEPISVQXWMCQEK-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102751641	557382870	/nfs/dbraw/zinc/38/28/70/557382870.db2.gz	RTJLZRYWKMSIAW-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102751641	557382871	/nfs/dbraw/zinc/38/28/71/557382871.db2.gz	RTJLZRYWKMSIAW-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018177413	557246064	/nfs/dbraw/zinc/24/60/64/557246064.db2.gz	RTJLZRYWKMSIAW-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018177413	557246068	/nfs/dbraw/zinc/24/60/68/557246068.db2.gz	RTJLZRYWKMSIAW-ZRBLBEILSA-N	0	2	443.459	4.263	50	5		IIBALN
CCc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101164259	557257707	/nfs/dbraw/zinc/25/77/07/557257707.db2.gz	IYRZRYZMLBGFCS-ZRBLBEILSA-N	0	2	443.459	4.208	50	5		IIBALN
CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101164259	557257709	/nfs/dbraw/zinc/25/77/09/557257709.db2.gz	IYRZRYZMLBGFCS-ZRBLBEILSA-N	0	2	443.459	4.208	50	5		IIBALN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc2c(Br)cccc12	ZINC000036092149	568950599	/nfs/dbraw/zinc/95/05/99/568950599.db2.gz	CHTRQHRTJIBOPD-UHFFFAOYSA-N	0	2	446.282	4.343	50	5		IIBALN
O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1	ZINC000016401441	527103221	/nfs/dbraw/zinc/10/32/21/527103221.db2.gz	OFEZGRPRAMXJIS-NVNXTCNLSA-N	0	2	435.255	4.299	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101112649	557256171	/nfs/dbraw/zinc/25/61/71/557256171.db2.gz	WEPISVQXWMCQEK-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101112649	557256174	/nfs/dbraw/zinc/25/61/74/557256174.db2.gz	WEPISVQXWMCQEK-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101141353	557262104	/nfs/dbraw/zinc/26/21/04/557262104.db2.gz	RTJLZRYWKMSIAW-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101141353	557262112	/nfs/dbraw/zinc/26/21/12/557262112.db2.gz	RTJLZRYWKMSIAW-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101495101	557289195	/nfs/dbraw/zinc/28/91/95/557289195.db2.gz	IHNHRHOCKQPARK-MRXNPFEDSA-N	0	2	440.506	4.415	50	5		IIBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101495101	557289198	/nfs/dbraw/zinc/28/91/98/557289198.db2.gz	IHNHRHOCKQPARK-MRXNPFEDSA-N	0	2	440.506	4.415	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102743904	557376991	/nfs/dbraw/zinc/37/69/91/557376991.db2.gz	WEPISVQXWMCQEK-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102743904	557376995	/nfs/dbraw/zinc/37/69/95/557376995.db2.gz	WEPISVQXWMCQEK-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2F)c1	ZINC000008744268	569472900	/nfs/dbraw/zinc/47/29/00/569472900.db2.gz	IJCTUQNJJCVIQI-UHFFFAOYSA-N	0	2	439.428	4.222	50	5		IIBALN
COc1cc2c(cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)oc1ccccc12	ZINC000008778899	569475551	/nfs/dbraw/zinc/47/55/51/569475551.db2.gz	CCHIIZODVCSFPT-UHFFFAOYSA-N	0	2	428.422	4.312	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102747742	557378931	/nfs/dbraw/zinc/37/89/31/557378931.db2.gz	LRTXWKMPYITVEG-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102747742	557378932	/nfs/dbraw/zinc/37/89/32/557378932.db2.gz	LRTXWKMPYITVEG-DNVJHFABSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1	ZINC000015979271	568861651	/nfs/dbraw/zinc/86/16/51/568861651.db2.gz	YDOIGJNSULAMNT-UHFFFAOYSA-N	0	2	435.465	4.391	50	5		IIBALN
COc1cc(/C=C2/c3ccccc3C(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000095949695	569376566	/nfs/dbraw/zinc/37/65/66/569376566.db2.gz	IVJCUSFGRQYWOD-ODLFYWEKSA-N	0	2	430.416	4.345	50	5		IIBALN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccccc1-c1nnc2n1CCCCC2	ZINC000012521257	527333746	/nfs/dbraw/zinc/33/37/46/527333746.db2.gz	UBXZJCXBCXPEQZ-UHFFFAOYSA-N	0	2	447.904	4.034	50	5		IIBALN
O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])c(O)c1	ZINC000012791631	526804657	/nfs/dbraw/zinc/80/46/57/526804657.db2.gz	YGKBMWSWXSCSKY-UHFFFAOYSA-N	0	2	428.448	4.142	50	5		IIBALN
O=C(c1cc(NC[C@H]2CCCO2)c2nc3ccccc3c(=O)n2c1)c1cc(Cl)ccc1O	ZINC000009578694	569548415	/nfs/dbraw/zinc/54/84/15/569548415.db2.gz	DGROSVJMQPEKBM-MRXNPFEDSA-N	0	2	449.894	4.029	50	5		IIBALN
Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006142080	568845471	/nfs/dbraw/zinc/84/54/71/568845471.db2.gz	MKQOBFYCDSTXQX-UHFFFAOYSA-N	0	2	435.465	4.391	50	5		IIBALN
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002731124	569419383	/nfs/dbraw/zinc/41/93/83/569419383.db2.gz	JTPWPHDXHFWXCK-GFCCVEGCSA-N	0	2	444.908	4.088	50	5		IIBALN
O=C(c1cc(NC[C@@H]2CCCO2)c2nc3ccccc3c(=O)n2c1)c1cc(Cl)ccc1O	ZINC000012568392	526626001	/nfs/dbraw/zinc/62/60/01/526626001.db2.gz	DGROSVJMQPEKBM-INIZCTEOSA-N	0	2	449.894	4.029	50	5		IIBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)c1	ZINC000008934565	569487964	/nfs/dbraw/zinc/48/79/64/569487964.db2.gz	YQQJCFYCSUDUFP-UHFFFAOYSA-N	0	2	439.428	4.222	50	5		IIBALN
O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])c(O)c1	ZINC000048341223	557071058	/nfs/dbraw/zinc/07/10/58/557071058.db2.gz	PAOJLVZEKVRQMA-UHFFFAOYSA-N	0	2	432.411	4.222	50	5		IIBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1	ZINC000022412319	525474418	/nfs/dbraw/zinc/47/44/18/525474418.db2.gz	BLZKDMVTVKMJKM-UHFFFAOYSA-N	0	2	442.453	4.048	50	5		IIBALN
Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2	ZINC000001030316	568653665	/nfs/dbraw/zinc/65/36/65/568653665.db2.gz	CRCONFUGXINWSM-UHFFFAOYSA-N	0	2	425.466	4.380	50	5		IIBALN
CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000009426141	569296098	/nfs/dbraw/zinc/29/60/98/569296098.db2.gz	ZPMIBWVQTHLRCI-UHFFFAOYSA-N	0	2	430.269	4.133	50	5		IIBALN
Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002732705	569418972	/nfs/dbraw/zinc/41/89/72/569418972.db2.gz	CGQGXTYRZORXPW-LBPRGKRZSA-N	0	2	444.908	4.202	50	5		IIBALN
CC[C@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002732300	569419019	/nfs/dbraw/zinc/41/90/19/569419019.db2.gz	HDPDPBOYNGXACK-OAHLLOKOSA-N	0	2	444.908	4.284	50	5		IIBALN
Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731621	569419532	/nfs/dbraw/zinc/41/95/32/569419532.db2.gz	SRZFAVIQPVJXND-GFCCVEGCSA-N	0	2	444.908	4.202	50	5		IIBALN
CC(=O)c1cccc(NS(=O)(=O)c2ccc(C=Cc3onc(C)c3[N+](=O)[O-])s2)c1	ZINC000021112620	518446182	/nfs/dbraw/zinc/44/61/82/518446182.db2.gz	QDFUBTSCRAVNQR-SOFGYWHQSA-N	0	2	433.467	4.127	50	5		IIBALN
O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000023172620	557034477	/nfs/dbraw/zinc/03/44/77/557034477.db2.gz	PVHRCXFPUGTVPI-UHFFFAOYSA-N	0	2	437.886	4.363	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000227069560	569431426	/nfs/dbraw/zinc/43/14/26/569431426.db2.gz	RTJLZRYWKMSIAW-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000227069560	569431427	/nfs/dbraw/zinc/43/14/27/569431427.db2.gz	RTJLZRYWKMSIAW-YTFSRNRJSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc(NC(=O)C[C@@H]2SC(c3ccc(Br)cc3)=NC2=O)c([N+](=O)[O-])c1	ZINC000009509468	569542571	/nfs/dbraw/zinc/54/25/71/569542571.db2.gz	BBTVPTKGWWGIGI-HNNXBMFYSA-N	0	2	448.298	4.083	50	5		IIBALN
Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101124159	557261125	/nfs/dbraw/zinc/26/11/25/557261125.db2.gz	LRTXWKMPYITVEG-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101124159	557261131	/nfs/dbraw/zinc/26/11/31/557261131.db2.gz	LRTXWKMPYITVEG-ZLNRFVROSA-N	0	2	443.459	4.263	50	5		IIBALN
O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(Br)c3)sc2c1	ZINC000170613685	569146167	/nfs/dbraw/zinc/14/61/67/569146167.db2.gz	GEHOBKZBIPKKLR-UHFFFAOYSA-N	0	2	448.707	4.421	50	5		IIBALN
Cc1c([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cnn1-c1cccc(C(F)(F)F)c1	ZINC000030657070	569445774	/nfs/dbraw/zinc/44/57/74/569445774.db2.gz	OSEOWBULKMPJPF-NSHDSACASA-N	0	2	434.374	4.304	50	5		IIBALN