smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)n1	ZINC000001015900	568651961	/nfs/dbraw/zinc/65/19/61/568651961.db2.gz	CZQKFRUTIAUJMN-UHFFFAOYSA-N	-1	3	432.433	3.194	50	5		IGBAHM
COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1[N+](=O)[O-]	ZINC000015832935	568842102	/nfs/dbraw/zinc/84/21/02/568842102.db2.gz	JBABLNUGHIWBNM-IBGZPJMESA-N	-1	3	444.469	3.183	50	5		IGBAHM
COC(=O)c1cc(C)sc1[N-]C(=O)c1noc(C)c1Cn1nc(C)c([N+](=O)[O-])c1C	ZINC000017098381	569173281	/nfs/dbraw/zinc/17/32/81/569173281.db2.gz	ZEOWYGFNLLTKJU-UHFFFAOYSA-N	-1	3	433.446	3.162	50	5		IGBAHM
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCc2nc(Cc3ccccc3F)[n-]c(=O)c2C1	ZINC000004157799	569460541	/nfs/dbraw/zinc/46/05/41/569460541.db2.gz	JYEVOPNNJVFHSC-UHFFFAOYSA-N	-1	3	442.834	3.260	50	5		IGBAHM
COc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc([N+](=O)[O-])cc4)c-3c2=O)cc1	ZINC000103618328	557439206	/nfs/dbraw/zinc/43/92/06/557439206.db2.gz	ZQUYTOZKARLXOD-UNMCSNQZSA-N	-1	3	442.431	3.386	50	5		IGBAHM
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1	ZINC000009562464	562973303	/nfs/dbraw/zinc/97/33/03/562973303.db2.gz	GZMOEDMOHBHDHA-UHFFFAOYSA-N	-1	3	436.490	3.071	50	5		IGBAHM
CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc(C(C)C)nc21	ZINC000032032488	568762171	/nfs/dbraw/zinc/76/21/71/568762171.db2.gz	IGAYXHREXBKCIJ-UHFFFAOYSA-N	-1	3	425.445	3.025	50	5		IGBAHM
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2Cl)cc1	ZINC000252492630	569187667	/nfs/dbraw/zinc/18/76/67/569187667.db2.gz	MQYNPKSPQCLGMV-UHFFFAOYSA-N	-1	3	447.922	3.080	50	5		IGBAHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1cccc(I)c1	ZINC000008916905	569292319	/nfs/dbraw/zinc/29/23/19/569292319.db2.gz	UBXNOYKKYUWWQS-UHFFFAOYSA-N	-1	3	427.223	3.326	50	5		IGBAHM
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3c([N+](=O)[O-])cnn3C)cc2)c(C)c1	ZINC000002766004	569420614	/nfs/dbraw/zinc/42/06/14/569420614.db2.gz	MMLIPPUPWJBZCW-UHFFFAOYSA-N	-1	3	443.485	3.307	50	5		IGBAHM
COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000002786049	569421322	/nfs/dbraw/zinc/42/13/22/569421322.db2.gz	BKEJERDXTIPXIH-CTNGQTDRSA-N	-1	3	447.451	3.018	50	5		IGBAHM
O=C(CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)N1CCc2ccccc21	ZINC000002997582	569434914	/nfs/dbraw/zinc/43/49/14/569434914.db2.gz	YIGMHGRRKBHUNR-UHFFFAOYSA-N	-1	3	441.494	3.380	50	5		IGBAHM
CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(OC)c1)c1cccc([N+](=O)[O-])c1	ZINC000003623208	569455140	/nfs/dbraw/zinc/45/51/40/569455140.db2.gz	KMNHZMYHCRXOQP-INIZCTEOSA-N	-1	3	442.877	3.230	50	5		IGBAHM
CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc(N3CCCCCC3)c([N+](=O)[O-])c1)C2=O	ZINC000018023517	557228801	/nfs/dbraw/zinc/22/88/01/557228801.db2.gz	UDSONXAPYBECGT-UHFFFAOYSA-N	-1	3	443.504	3.121	50	5		IGBAHM
Cc1nc(Nc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N(C)C)n1	ZINC000015671326	568802900	/nfs/dbraw/zinc/80/29/00/568802900.db2.gz	HYXLAHCTOJLULH-UHFFFAOYSA-N	-1	3	428.474	3.304	50	5		IGBAHM
CN1OC[C@@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000034738620	568737559	/nfs/dbraw/zinc/73/75/59/568737559.db2.gz	XHOIVMYTQUIHTM-SJORKVTESA-N	-1	3	445.419	3.020	50	5		IGBAHM
CCOc1c([O-])ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]	ZINC000016361860	568878413	/nfs/dbraw/zinc/87/84/13/568878413.db2.gz	TURWPYXWMGFTRW-QGZVFWFLSA-N	-1	3	426.429	3.274	50	5		IGBAHM
O=C(N[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccnc1	ZINC000016429914	568900476	/nfs/dbraw/zinc/90/04/76/568900476.db2.gz	JVIDMRPCQSNHBI-ZDUSSCGKSA-N	-1	3	434.623	3.436	50	5		IGBAHM
O=C(c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2Cl)cc1F)N1CCCC1	ZINC000225395896	569297181	/nfs/dbraw/zinc/29/71/81/569297181.db2.gz	MAMBAQJVBXUTMB-UHFFFAOYSA-N	-1	3	427.841	3.424	50	5		IGBAHM
CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2ccccc2[O-])CC1	ZINC000095461548	569369804	/nfs/dbraw/zinc/36/98/04/569369804.db2.gz	PSKLARKMRDIIJU-UHFFFAOYSA-N	-1	3	429.498	3.399	50	5		IGBAHM
C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000015343594	556522208	/nfs/dbraw/zinc/52/22/08/556522208.db2.gz	YCTXRXNBZFVCBM-JTQLQIEISA-N	-1	3	433.269	3.312	50	5		IGBAHM
CCOc1cc(C(=O)OCc2cc(=O)oc3c(C)c([O-])ccc23)c([N+](=O)[O-])cc1OC	ZINC000019473837	569320147	/nfs/dbraw/zinc/32/01/47/569320147.db2.gz	HLKZBEHMYKEYIK-UHFFFAOYSA-N	-1	3	429.381	3.480	50	5		IGBAHM
C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009507582	569542098	/nfs/dbraw/zinc/54/20/98/569542098.db2.gz	MBJDYXFEKBQZSG-LBPRGKRZSA-N	-1	3	436.453	3.136	50	5		IGBAHM
COc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000002786050	569421283	/nfs/dbraw/zinc/42/12/83/569421283.db2.gz	BKEJERDXTIPXIH-TZIWHRDSSA-N	-1	3	447.451	3.018	50	5		IGBAHM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCCC1	ZINC000009584555	569549447	/nfs/dbraw/zinc/54/94/47/569549447.db2.gz	CFIQGVVCPALXJK-UHFFFAOYSA-N	-1	3	439.877	3.294	50	5		IGBAHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccccc1I	ZINC000008916744	569292202	/nfs/dbraw/zinc/29/22/02/569292202.db2.gz	NXXCURFGFMMITC-UHFFFAOYSA-N	-1	3	427.223	3.326	50	5		IGBAHM
O=C(Nc1cc(Cl)ccc1[O-])C1CCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)CC1	ZINC000040153788	569493646	/nfs/dbraw/zinc/49/36/46/569493646.db2.gz	RPVUNJLNMMKVBT-UHFFFAOYSA-N	-1	3	432.868	3.173	50	5		IGBAHM
CCN(CC)S(=O)(=O)c1ccc([N-]c2ccn(CCc3ccccn3)n2)c([N+](=O)[O-])c1	ZINC000070012041	569528514	/nfs/dbraw/zinc/52/85/14/569528514.db2.gz	UZJJYKSFYSZNSL-UHFFFAOYSA-N	-1	3	444.517	3.203	50	5		IGBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC[C@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)c(C)c1	ZINC000009608699	569552183	/nfs/dbraw/zinc/55/21/83/569552183.db2.gz	FACIBEASGGTPFZ-IBGZPJMESA-N	-1	3	446.529	3.069	50	5		IGBAHM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCOc2ccc(-c3cccs3)nn2)c1	ZINC000009853652	569571491	/nfs/dbraw/zinc/57/14/91/569571491.db2.gz	ZEHCGYTZYQQBFF-UHFFFAOYSA-N	-1	3	440.890	3.124	50	5		IGBAHM
Cc1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cccc1[N+](=O)[O-]	ZINC000014136905	557308914	/nfs/dbraw/zinc/30/89/14/557308914.db2.gz	XXCPIOWVDGALRR-UHFFFAOYSA-N	-1	3	436.453	3.056	50	5		IGBAHM
COc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc([N+](=O)[O-])cc4)c-3c2=O)cc1	ZINC000103618337	557439311	/nfs/dbraw/zinc/43/93/11/557439311.db2.gz	ZQUYTOZKARLXOD-IFMALSPDSA-N	-1	3	442.431	3.386	50	5		IGBAHM
CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2csc([N-]c3ccc([N+](=O)[O-])cc3)n2)C1	ZINC000037426022	569195729	/nfs/dbraw/zinc/19/57/29/569195729.db2.gz	CCZRENUJMFGKFW-AWEZNQCLSA-N	-1	3	431.518	3.419	50	5		IGBAHM
NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(Cc1ccccc1)C2	ZINC000023153822	557028896	/nfs/dbraw/zinc/02/88/96/557028896.db2.gz	RCYNGALOWDQSMX-UHFFFAOYSA-N	-1	3	426.454	3.159	50	5		IGBAHM
COc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])s2)c(S(=O)(=O)N2CCCCC2)c1	ZINC000003301107	569445018	/nfs/dbraw/zinc/44/50/18/569445018.db2.gz	ZCBRHQOMOSQAQM-UHFFFAOYSA-N	-1	3	425.488	3.092	50	5		IGBAHM
O=C(CF)[N-][C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	ZINC000025808977	568782617	/nfs/dbraw/zinc/78/26/17/568782617.db2.gz	SOMSHZVNIDWWOJ-SECBINFHSA-N	-1	3	438.095	3.317	50	5		IGBAHM
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCc2nc(-c3ccc(F)cc3)[n-]c(=O)c2C1	ZINC000035818072	568927481	/nfs/dbraw/zinc/92/74/81/568927481.db2.gz	SCYWLVMPIXZQMO-UHFFFAOYSA-N	-1	3	428.807	3.336	50	5		IGBAHM
Cc1ccc(C2=NC([N-]C(=O)c3ccccc3[N+](=O)[O-])=S=C2NC(=O)c2ccco2)cc1	ZINC000334158871	569402036	/nfs/dbraw/zinc/40/20/36/569402036.db2.gz	QSUGENKVKUWBKA-UHFFFAOYSA-N	-1	3	448.460	3.109	50	5		IGBAHM
COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000002786047	569421289	/nfs/dbraw/zinc/42/12/89/569421289.db2.gz	BKEJERDXTIPXIH-FPOVZHCZSA-N	-1	3	447.451	3.018	50	5		IGBAHM
O=C(CN1CCCCCC1)Nc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000069814456	569519794	/nfs/dbraw/zinc/51/97/94/569519794.db2.gz	DQABIVYISUFUQC-UHFFFAOYSA-N	-1	3	432.502	3.210	50	5		IGBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC[C@@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)c(C)c1	ZINC000009608695	569552221	/nfs/dbraw/zinc/55/22/21/569552221.db2.gz	FACIBEASGGTPFZ-LJQANCHMSA-N	-1	3	446.529	3.069	50	5		IGBAHM
COc1c([O-])ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)c1[N+](=O)[O-]	ZINC000016349604	556602053	/nfs/dbraw/zinc/60/20/53/556602053.db2.gz	RMROLULPGGBUNK-INIZCTEOSA-N	-1	3	428.470	3.049	50	5		IGBAHM
O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1[O-])C2=O)c1cccc([N+](=O)[O-])c1	ZINC000000990364	568648280	/nfs/dbraw/zinc/64/82/80/568648280.db2.gz	QBSJUDHSMOXDOP-UHFFFAOYSA-N	-1	3	446.371	3.141	50	5		IGBAHM
CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2csc([N-]c3ccc([N+](=O)[O-])cc3)n2)C1	ZINC000037426021	569195765	/nfs/dbraw/zinc/19/57/65/569195765.db2.gz	CCZRENUJMFGKFW-CQSZACIVSA-N	-1	3	431.518	3.419	50	5		IGBAHM
Cc1csc(NC(=O)CSc2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)n1	ZINC000009600093	569551427	/nfs/dbraw/zinc/55/14/27/569551427.db2.gz	BKBXKCBKOMZLSF-UHFFFAOYSA-N	-1	3	436.500	3.194	50	5		IGBAHM
CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000105049168	557473927	/nfs/dbraw/zinc/47/39/27/557473927.db2.gz	XHOIVMYTQUIHTM-DLBZAZTESA-N	-1	3	445.419	3.020	50	5		IGBAHM
Cc1cc(C(F)F)n2nc(C(=O)[N-]c3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2n1	ZINC000001071472	568654865	/nfs/dbraw/zinc/65/48/65/568654865.db2.gz	ALDSTRLGYORZNK-UHFFFAOYSA-N	-1	3	446.292	3.472	50	5		IGBAHM
CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC)cc1	ZINC000015276470	568754300	/nfs/dbraw/zinc/75/43/00/568754300.db2.gz	QYIAURVNNDKFEZ-MRXNPFEDSA-N	-1	3	442.877	3.230	50	5		IGBAHM
O=C(N[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccnc1	ZINC000016429911	568900422	/nfs/dbraw/zinc/90/04/22/568900422.db2.gz	JVIDMRPCQSNHBI-CYBMUJFWSA-N	-1	3	434.623	3.436	50	5		IGBAHM
O=C1[C@@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000102707719	557367224	/nfs/dbraw/zinc/36/72/24/557367224.db2.gz	WBDAZJPYKCQBNH-PCCBWWKXSA-N	-1	3	431.404	3.352	50	5		IGBAHM
O=C([N-]N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000000971272	568647336	/nfs/dbraw/zinc/64/73/36/568647336.db2.gz	HCDDZWVHQRODCH-LIKPIUCQSA-N	-1	3	439.427	3.132	50	5		IGBAHM
COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000002786048	569421350	/nfs/dbraw/zinc/42/13/50/569421350.db2.gz	BKEJERDXTIPXIH-PZJWPPBQSA-N	-1	3	447.451	3.018	50	5		IGBAHM
COC(=O)c1cc(C(=O)[N-]c2nnc(Cc3ccc(OC)cc3)s2)cc([N+](=O)[O-])c1	ZINC000002814875	569422913	/nfs/dbraw/zinc/42/29/13/569422913.db2.gz	TYMGTBXKPBVSHU-UHFFFAOYSA-N	-1	3	428.426	3.085	50	5		IGBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000015206623	568732130	/nfs/dbraw/zinc/73/21/30/568732130.db2.gz	BUXFBUILTWMCGA-UHFFFAOYSA-N	-1	3	448.545	3.147	50	5		IGBAHM
COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1[N+](=O)[O-]	ZINC000015832937	568842149	/nfs/dbraw/zinc/84/21/49/568842149.db2.gz	JBABLNUGHIWBNM-LJQANCHMSA-N	-1	3	444.469	3.183	50	5		IGBAHM
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([O-])c(OC)c2[N+](=O)[O-])N3)C1	ZINC000008920771	569486531	/nfs/dbraw/zinc/48/65/31/569486531.db2.gz	NWNJBZWPUTZAES-MRXNPFEDSA-N	-1	3	448.457	3.314	50	5		IGBAHM
CN1OC[C@@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000034738619	568737542	/nfs/dbraw/zinc/73/75/42/568737542.db2.gz	XHOIVMYTQUIHTM-IAGOWNOFSA-N	-1	3	445.419	3.020	50	5		IGBAHM
Cc1ccc(S(=O)(=O)CCc2nnc([N-]C(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1	ZINC000002078629	569172270	/nfs/dbraw/zinc/17/22/70/569172270.db2.gz	NVQWPHHPVPTVDN-UHFFFAOYSA-N	-1	3	446.510	3.332	50	5		IGBAHM
CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1OC)c1cccc([N+](=O)[O-])c1	ZINC000008868268	569480406	/nfs/dbraw/zinc/48/04/06/569480406.db2.gz	NAZNEZJZKGBRBN-OAHLLOKOSA-N	-1	3	442.877	3.230	50	5		IGBAHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccncc2)cc1	ZINC000102757035	557384099	/nfs/dbraw/zinc/38/40/99/557384099.db2.gz	IKDDKLDLWXZRND-PCCBWWKXSA-N	-1	3	430.420	3.349	50	5		IGBAHM
Cc1c([N-]S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000018707119	557855380	/nfs/dbraw/zinc/85/53/80/557855380.db2.gz	UFOFUEQLZVXRPS-UHFFFAOYSA-N	-1	3	436.877	3.155	50	5		IGBAHM
O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000018285062	569316224	/nfs/dbraw/zinc/31/62/24/569316224.db2.gz	HCDDZWVHQRODCH-JQBYJRRVSA-N	-1	3	439.427	3.132	50	5		IGBAHM
Cc1ccccc1Cc1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2	ZINC000004158160	569460557	/nfs/dbraw/zinc/46/05/57/569460557.db2.gz	CSARUOJGJVIWOB-UHFFFAOYSA-N	-1	3	438.871	3.429	50	5		IGBAHM
O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000013659156	556707764	/nfs/dbraw/zinc/70/77/64/556707764.db2.gz	HELTVISIBNMGKY-NJDAHSKKSA-N	-1	3	431.404	3.352	50	5		IGBAHM
CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC)cc1	ZINC000015276471	568754293	/nfs/dbraw/zinc/75/42/93/568754293.db2.gz	QYIAURVNNDKFEZ-INIZCTEOSA-N	-1	3	442.877	3.230	50	5		IGBAHM
Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N(C)C)n1	ZINC000015838397	568844450	/nfs/dbraw/zinc/84/44/50/568844450.db2.gz	JPHQYUSNMNZYCZ-UHFFFAOYSA-N	-1	3	428.474	3.304	50	5		IGBAHM
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc([O-])c(OC)c2[N+](=O)[O-])N3)C1	ZINC000008920765	569486523	/nfs/dbraw/zinc/48/65/23/569486523.db2.gz	NWNJBZWPUTZAES-INIZCTEOSA-N	-1	3	448.457	3.314	50	5		IGBAHM
Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]	ZINC000009352297	569524905	/nfs/dbraw/zinc/52/49/05/569524905.db2.gz	PNBNQCCNJWDEQT-UHFFFAOYSA-N	-1	3	429.248	3.238	50	5		IGBAHM
CCOc1ccc([N-]C(=S)NC(=O)c2nn(CC)cc2Br)c([N+](=O)[O-])c1	ZINC000008782549	569475850	/nfs/dbraw/zinc/47/58/50/569475850.db2.gz	PUKNLHKWHKXKMX-UHFFFAOYSA-N	-1	3	442.295	3.099	50	5		IGBAHM
CCOc1c([O-])ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]	ZINC000016361859	520610191	/nfs/dbraw/zinc/61/01/91/520610191.db2.gz	TURWPYXWMGFTRW-KRWDZBQOSA-N	-1	3	426.429	3.274	50	5		IGBAHM
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000013154030	562985561	/nfs/dbraw/zinc/98/55/61/562985561.db2.gz	HQNDPERTIHRBAF-GOSISDBHSA-N	-1	3	427.413	3.027	50	5		IGBAHM
O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000137377772	568821366	/nfs/dbraw/zinc/82/13/66/568821366.db2.gz	HELTVISIBNMGKY-PWRODBHTSA-N	-1	3	431.404	3.352	50	5		IGBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(Nc3cc(OC)ccc3OC)n2)c1	ZINC000009159136	569508566	/nfs/dbraw/zinc/50/85/66/569508566.db2.gz	CRTLJMWNWHOTHS-UHFFFAOYSA-N	-1	3	442.432	3.489	50	5		IGBAHM
COc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc([N+](=O)[O-])cc4)c-3c2=O)cc1	ZINC000100895128	557199280	/nfs/dbraw/zinc/19/92/80/557199280.db2.gz	ZQUYTOZKARLXOD-IRLDBZIGSA-N	-1	3	442.431	3.386	50	5		IGBAHM
COc1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000029939855	569439740	/nfs/dbraw/zinc/43/97/40/569439740.db2.gz	BZGCSGLLRRMGLP-SFHVURJKSA-N	-1	3	439.921	3.372	50	5		IGBAHM
COc1ccc(S(=O)(=O)[N-]Cc2cccnc2Oc2cccc(F)c2)c([N+](=O)[O-])c1	ZINC000032437856	569461687	/nfs/dbraw/zinc/46/16/87/569461687.db2.gz	OKYMDZXEXDFMIM-UHFFFAOYSA-N	-1	3	433.417	3.408	50	5		IGBAHM
O=C(CF)[N-][C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	ZINC000025808972	568782574	/nfs/dbraw/zinc/78/25/74/568782574.db2.gz	SOMSHZVNIDWWOJ-VIFPVBQESA-N	-1	3	438.095	3.317	50	5		IGBAHM
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)c(C)c1	ZINC000002753388	569420383	/nfs/dbraw/zinc/42/03/83/569420383.db2.gz	DHNZBELWFJHZRG-UHFFFAOYSA-N	-1	3	443.485	3.307	50	5		IGBAHM
COc1ccc2cc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCCO4)ccc2c1	ZINC000032895822	556515362	/nfs/dbraw/zinc/51/53/62/556515362.db2.gz	HBIXGFVUDZPEMK-UHFFFAOYSA-N	-1	3	444.465	3.396	50	5		IGBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H](c1cccc2ccccc21)N1CCOCC1	ZINC000023108206	557002461	/nfs/dbraw/zinc/00/24/61/557002461.db2.gz	ZDVQMGLKVNZXBY-NRFANRHFSA-N	-1	3	441.509	3.100	50	5		IGBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC[C@H]3CC(N)=O)c([N+](=O)[O-])c2)c(C)c1	ZINC000089614182	569159895	/nfs/dbraw/zinc/15/98/95/569159895.db2.gz	PLQHRZIVONFFIZ-INIZCTEOSA-N	-1	3	446.529	3.247	50	5		IGBAHM
COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000020116773	569335133	/nfs/dbraw/zinc/33/51/33/569335133.db2.gz	RWRISJUUVDTCJV-IBGZPJMESA-N	-1	3	444.469	3.183	50	5		IGBAHM
O=C([N-]N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000003099976	569440085	/nfs/dbraw/zinc/44/00/85/569440085.db2.gz	UCXZFKULIHBEOE-UHFFFAOYSA-N	-1	3	448.347	3.236	50	5		IGBAHM
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000009090727	569501091	/nfs/dbraw/zinc/50/10/91/569501091.db2.gz	JDIDMMMHDWOMRU-UHFFFAOYSA-N	-1	3	438.506	3.317	50	5		IGBAHM
COc1c([O-])ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)c1[N+](=O)[O-]	ZINC000016349607	556602042	/nfs/dbraw/zinc/60/20/42/556602042.db2.gz	RMROLULPGGBUNK-MRXNPFEDSA-N	-1	3	428.470	3.049	50	5		IGBAHM
COC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000000657229	557125607	/nfs/dbraw/zinc/12/56/07/557125607.db2.gz	KOVYIZFNVIPOKT-UHFFFAOYSA-N	-1	3	425.850	3.359	50	5		IGBAHM
O=C1[C@@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000102707717	557367123	/nfs/dbraw/zinc/36/71/23/557367123.db2.gz	WBDAZJPYKCQBNH-PWRODBHTSA-N	-1	3	431.404	3.352	50	5		IGBAHM
Cc1c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)c(=O)n(-c2ccccc2)n1C	ZINC000002070587	569161214	/nfs/dbraw/zinc/16/12/14/569161214.db2.gz	BZSOIHGVVBDAEL-UHFFFAOYSA-N	-1	3	431.792	3.207	50	5		IGBAHM
CCN1CCN(c2ccc(Cl)cc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1	ZINC000019683947	569326309	/nfs/dbraw/zinc/32/63/09/569326309.db2.gz	UBWBNIXUZIPKDQ-UHFFFAOYSA-N	-1	3	438.937	3.499	50	5		IGBAHM
COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000020116775	569335088	/nfs/dbraw/zinc/33/50/88/569335088.db2.gz	RWRISJUUVDTCJV-LJQANCHMSA-N	-1	3	444.469	3.183	50	5		IGBAHM
O=C([N-]N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000000971275	568647272	/nfs/dbraw/zinc/64/72/72/568647272.db2.gz	HCDDZWVHQRODCH-UJKMTWAASA-N	-1	3	439.427	3.132	50	5		IGBAHM
CCOC(=O)c1c(C)c(C(=O)OC)sc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000002760014	569420206	/nfs/dbraw/zinc/42/02/06/569420206.db2.gz	GGNOTFYLKSTUDH-UHFFFAOYSA-N	-1	3	437.386	3.089	50	5		IGBAHM
COc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1	ZINC000009364660	569526056	/nfs/dbraw/zinc/52/60/56/569526056.db2.gz	JCKZRPKPAGGLQC-UHFFFAOYSA-N	-1	3	445.482	3.438	50	5		IGBAHM
O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000013659159	556707782	/nfs/dbraw/zinc/70/77/82/556707782.db2.gz	HELTVISIBNMGKY-QHAWAJNXSA-N	-1	3	431.404	3.352	50	5		IGBAHM
Cc1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c3=O)cc1	ZINC000014227027	557318885	/nfs/dbraw/zinc/31/88/85/557318885.db2.gz	VNAYVUCBNCYZDF-UHFFFAOYSA-N	-1	3	436.453	3.056	50	5		IGBAHM
Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c([O-])c1	ZINC000000754968	568625856	/nfs/dbraw/zinc/62/58/56/568625856.db2.gz	KHKPWNSEHCTWAE-HXUWFJFHSA-N	-1	3	445.431	3.455	50	5		IGBAHM
CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(OC)c1)c1cccc([N+](=O)[O-])c1	ZINC000003623209	569455130	/nfs/dbraw/zinc/45/51/30/569455130.db2.gz	KMNHZMYHCRXOQP-MRXNPFEDSA-N	-1	3	442.877	3.230	50	5		IGBAHM
O=[N+]([O-])c1ccc([N-]N=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c([N+](=O)[O-])c1	ZINC000009310372	132313314	/nfs/dbraw/zinc/31/33/14/132313314.db2.gz	CZSOJZFXYFZJCU-UHFFFAOYSA-N	-1	3	443.468	3.108	50	5		IGBAHM
COC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl	ZINC000001140105	568662089	/nfs/dbraw/zinc/66/20/89/568662089.db2.gz	YAZKFSZJUIAXJA-UHFFFAOYSA-N	-1	3	425.850	3.359	50	5		IGBAHM
Cc1ccc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1[N+](=O)[O-]	ZINC000016097258	568870287	/nfs/dbraw/zinc/87/02/87/568870287.db2.gz	OCZYTDDQCMPBHU-UHFFFAOYSA-N	-1	3	436.453	3.469	50	5		IGBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC[C@@H]3CC(N)=O)c([N+](=O)[O-])c2)c(C)c1	ZINC000089614179	569159799	/nfs/dbraw/zinc/15/97/99/569159799.db2.gz	PLQHRZIVONFFIZ-MRXNPFEDSA-N	-1	3	446.529	3.247	50	5		IGBAHM
CCc1cc2c(ncn([N-]C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2=O)s1	ZINC000017244140	569176190	/nfs/dbraw/zinc/17/61/90/569176190.db2.gz	LJYJCOIPRKOMIR-UHFFFAOYSA-N	-1	3	427.486	3.303	50	5		IGBAHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccncc2)cc1	ZINC000229916825	556406604	/nfs/dbraw/zinc/40/66/04/556406604.db2.gz	IKDDKLDLWXZRND-PWRODBHTSA-N	-1	3	430.420	3.349	50	5		IGBAHM
COc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc([N+](=O)[O-])cc4)c-3c2=O)cc1	ZINC000103618332	557439289	/nfs/dbraw/zinc/43/92/89/557439289.db2.gz	ZQUYTOZKARLXOD-RBBKRZOGSA-N	-1	3	442.431	3.386	50	5		IGBAHM
CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000105049166	557474038	/nfs/dbraw/zinc/47/40/38/557474038.db2.gz	XHOIVMYTQUIHTM-IRXDYDNUSA-N	-1	3	445.419	3.020	50	5		IGBAHM
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000013154031	562985546	/nfs/dbraw/zinc/98/55/46/562985546.db2.gz	HQNDPERTIHRBAF-SFHVURJKSA-N	-1	3	427.413	3.027	50	5		IGBAHM
Cc1ccccc1-c1nc2scc(CC[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])n2n1	ZINC000015783904	568826601	/nfs/dbraw/zinc/82/66/01/568826601.db2.gz	BFVUSSMJRCYLFT-UHFFFAOYSA-N	-1	3	443.510	3.195	50	5		IGBAHM
Cc1ccc(S(=O)(=O)CCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000002062928	568941194	/nfs/dbraw/zinc/94/11/94/568941194.db2.gz	XUPLMKIBTIVBJO-UHFFFAOYSA-N	-1	3	432.483	3.023	50	5		IGBAHM
CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1OC)c1cccc([N+](=O)[O-])c1	ZINC000008868266	569480353	/nfs/dbraw/zinc/48/03/53/569480353.db2.gz	NAZNEZJZKGBRBN-HNNXBMFYSA-N	-1	3	442.877	3.230	50	5		IGBAHM
COc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)cc1	ZINC000009364651	569526086	/nfs/dbraw/zinc/52/60/86/569526086.db2.gz	KTXVZZDQNMVRML-UHFFFAOYSA-N	-1	3	445.482	3.438	50	5		IGBAHM
O=C1[C@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000013659489	556707752	/nfs/dbraw/zinc/70/77/52/556707752.db2.gz	WBDAZJPYKCQBNH-QHAWAJNXSA-N	-1	3	431.404	3.352	50	5		IGBAHM
Cc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c([O-])c1	ZINC000000754969	557167933	/nfs/dbraw/zinc/16/79/33/557167933.db2.gz	KHKPWNSEHCTWAE-FQEVSTJZSA-N	-1	3	445.431	3.455	50	5		IGBAHM
CCn1cc(Br)c(C(=O)NC(=S)[N-]c2c(C)cc(C)cc2[N+](=O)[O-])n1	ZINC000008450876	562949444	/nfs/dbraw/zinc/94/94/44/562949444.db2.gz	QHVIQHMDXQBYST-UHFFFAOYSA-N	-1	3	426.296	3.317	50	5	aggregator	IGBAHM
O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000138266095	568943621	/nfs/dbraw/zinc/94/36/21/568943621.db2.gz	HELTVISIBNMGKY-PCCBWWKXSA-N	-1	3	431.404	3.352	50	5		IGBAHM
COc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1	ZINC000027527521	569263228	/nfs/dbraw/zinc/26/32/28/569263228.db2.gz	CWNOHYZWRNXGKV-UHFFFAOYSA-N	-1	3	446.419	3.373	50	5		IGBAHM
COc1ccc(C(=O)OCc2nc(=O)c3c4c(sc3[n-]2)C[C@H](C)CC4)cc1[N+](=O)[O-]	ZINC000002649655	569414550	/nfs/dbraw/zinc/41/45/50/569414550.db2.gz	VDSFDZDVJLYVKR-SNVBAGLBSA-N	-1	3	429.454	3.383	50	5		IGBAHM
COc1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000029939853	569439728	/nfs/dbraw/zinc/43/97/28/569439728.db2.gz	BZGCSGLLRRMGLP-GOSISDBHSA-N	-1	3	439.921	3.372	50	5		IGBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c3=O)cc1C	ZINC000010252076	569579874	/nfs/dbraw/zinc/57/98/74/569579874.db2.gz	KQTSBBFIYBPMBO-UHFFFAOYSA-N	-1	3	438.831	3.145	50	5		IGBAHM
COc1ccccc1-n1c(O)c2n(-c3ccccc3)[n-]c(-c3ccc([N+](=O)[O-])cc3)c-2c1=O	ZINC000100943214	557203091	/nfs/dbraw/zinc/20/30/91/557203091.db2.gz	DLMALLWDACOCFI-UNMCSNQZSA-N	-1	3	442.431	3.386	50	5		IGBAHM
COc1ccc(C(=O)OCc2nc(=O)c3c4c(sc3[n-]2)C[C@@H](C)CC4)cc1[N+](=O)[O-]	ZINC000002649654	569414542	/nfs/dbraw/zinc/41/45/42/569414542.db2.gz	VDSFDZDVJLYVKR-JTQLQIEISA-N	-1	3	429.454	3.383	50	5		IGBAHM
CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1[O-]	ZINC000009096071	569501426	/nfs/dbraw/zinc/50/14/26/569501426.db2.gz	CDXMTWMBOWBHND-UHFFFAOYSA-N	-1	3	429.458	3.318	50	5		IGBAHM
Cc1ccc(S(=O)(=O)c2ccc(N[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000009124775	569504442	/nfs/dbraw/zinc/50/44/42/569504442.db2.gz	IXGHNFSXESECOV-UHFFFAOYSA-N	-1	3	447.494	3.041	50	5		IGBAHM
C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009507584	569542075	/nfs/dbraw/zinc/54/20/75/569542075.db2.gz	MBJDYXFEKBQZSG-GFCCVEGCSA-N	-1	3	436.453	3.136	50	5		IGBAHM
O=C1[C@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000013659487	556707808	/nfs/dbraw/zinc/70/78/08/556707808.db2.gz	WBDAZJPYKCQBNH-NJDAHSKKSA-N	-1	3	431.404	3.352	50	5		IGBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H](c1cccc2ccccc21)N1CCOCC1	ZINC000023108203	557002445	/nfs/dbraw/zinc/00/24/45/557002445.db2.gz	ZDVQMGLKVNZXBY-OAQYLSRUSA-N	-1	3	441.509	3.100	50	5		IGBAHM
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccncc2)cc1	ZINC000102757037	557384309	/nfs/dbraw/zinc/38/43/09/557384309.db2.gz	IKDDKLDLWXZRND-QHAWAJNXSA-N	-1	3	430.420	3.349	50	5		IGBAHM
O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-]c1ccc(Cl)c(CN2CCOCC2)c1	ZINC000225478281	569303479	/nfs/dbraw/zinc/30/34/79/569303479.db2.gz	CRCBFHDRSKKBKT-UHFFFAOYSA-N	-1	3	425.894	3.022	50	5		IGBAHM
O=C(C1CCCCC1)N1CCC([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000032436878	569461689	/nfs/dbraw/zinc/46/16/89/569461689.db2.gz	WCKFFIMFVMFITK-UHFFFAOYSA-N	-1	3	429.926	3.098	50	5		IGBAHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1	ZINC000009377791	569527486	/nfs/dbraw/zinc/52/74/86/569527486.db2.gz	SFJFFCKFEPEWLQ-UHFFFAOYSA-N	-1	3	436.453	3.056	50	5		IGBAHM