smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)[N-]c2ccc(Br)c3cccnc23)c1	ZINC000001050268	551599703	/nfs/dbraw/zinc/59/97/03/551599703.db2.gz	KMOFDUDUIHLIJT-UHFFFAOYSA-N	-1	0	527.356	4.959	50	5		KJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1	ZINC000001776143	551697509	/nfs/dbraw/zinc/69/75/09/551697509.db2.gz	RSYQEPNVCLJNCI-UHFFFAOYSA-N	-1	0	500.334	4.845	50	5		KJBARM
O=C(NC1CCCCC1)c1c2nc3ccccc3nc2n(Cc2ccco2)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001873727	551720731	/nfs/dbraw/zinc/72/07/31/551720731.db2.gz	HWMXBAYAJRQXPU-UHFFFAOYSA-N	-1	0	574.619	4.997	50	5		KJBARM
COC(=O)[C@@]([N-]c1nc2ccc([N+](=O)[O-])cc2s1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	ZINC000002050346	551738588	/nfs/dbraw/zinc/73/85/88/551738588.db2.gz	NPRKGYSOEROGMG-KRWDZBQOSA-N	-1	0	523.276	4.785	50	5		KJBARM
COC(=O)[C@]([N-]c1nc2ccc([N+](=O)[O-])cc2s1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	ZINC000002050347	551738600	/nfs/dbraw/zinc/73/86/00/551738600.db2.gz	NPRKGYSOEROGMG-QGZVFWFLSA-N	-1	0	523.276	4.785	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002378237	552107160	/nfs/dbraw/zinc/10/71/60/552107160.db2.gz	TUWUSSJXODWDSL-PVTPYKNESA-N	-1	0	521.529	4.976	50	5		KJBARM
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc3nsnc32)ccc1Cl	ZINC000002412557	552113943	/nfs/dbraw/zinc/11/39/43/552113943.db2.gz	MAWHXTUZVVVZKG-UHFFFAOYSA-N	-1	0	513.948	4.741	50	5		KJBARM
Cc1nn(Cc2ccc(C(=O)[N-]n3c(C)nc4sc5c(c4c3=O)CC[C@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-]	ZINC000002779133	552187913	/nfs/dbraw/zinc/18/79/13/552187913.db2.gz	JQVMMSBHJORADH-INIZCTEOSA-N	-1	0	538.630	4.664	50	5		KJBARM
Cc1nn(Cc2ccc(C(=O)[N-]n3c(C)nc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-]	ZINC000002779134	552187909	/nfs/dbraw/zinc/18/79/09/552187909.db2.gz	JQVMMSBHJORADH-MRXNPFEDSA-N	-1	0	538.630	4.664	50	5		KJBARM
CCOC(=O)N1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccc(OCC)cc2)C1	ZINC000002860798	552203846	/nfs/dbraw/zinc/20/38/46/552203846.db2.gz	PZLZLQYDAOZDCW-UHFFFAOYSA-N	-1	0	528.543	4.667	50	5		KJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1	ZINC000002953804	552229958	/nfs/dbraw/zinc/22/99/58/552229958.db2.gz	AAUDEQWKYYGMJF-UHFFFAOYSA-N	-1	0	502.357	4.503	50	5		KJBARM
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000003175319	552299781	/nfs/dbraw/zinc/29/97/81/552299781.db2.gz	DONVXUILRUNPBH-JQVVWYNYSA-N	-1	0	505.474	4.673	50	5		KJBARM
CCOc1ccc(NC(=O)c2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)ccc2Cl)cc1	ZINC000003266979	552329691	/nfs/dbraw/zinc/32/96/91/552329691.db2.gz	NJSRXMFACLSEHI-UHFFFAOYSA-N	-1	0	505.936	4.709	50	5		KJBARM
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000003269444	552331279	/nfs/dbraw/zinc/33/12/79/552331279.db2.gz	YCKIJYZSRKRGJS-UHFFFAOYSA-N	-1	0	553.774	4.851	50	5		KJBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1	ZINC000003270944	552331794	/nfs/dbraw/zinc/33/17/94/552331794.db2.gz	OLLLSTYTOUUPMH-UHFFFAOYSA-N	-1	0	598.815	4.616	50	5		KJBARM
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003310639	552351483	/nfs/dbraw/zinc/35/14/83/552351483.db2.gz	FJSVWGUKKRICHD-UHFFFAOYSA-N	-1	0	563.382	4.597	50	5		KJBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2cc3ccccc3o2)c1	ZINC000003310647	552351437	/nfs/dbraw/zinc/35/14/37/552351437.db2.gz	YSSKNMXYRBBEOU-UHFFFAOYSA-N	-1	0	544.925	4.844	50	5		KJBARM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1	ZINC000003332909	552360065	/nfs/dbraw/zinc/36/00/65/552360065.db2.gz	MRCQLOWQTUKKRD-ZDUSSCGKSA-N	-1	0	568.391	4.895	50	5		KJBARM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1	ZINC000003332911	552360093	/nfs/dbraw/zinc/36/00/93/552360093.db2.gz	MRCQLOWQTUKKRD-CYBMUJFWSA-N	-1	0	568.391	4.895	50	5		KJBARM
COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000003770324	552415808	/nfs/dbraw/zinc/41/58/08/552415808.db2.gz	XURUVNPVDRGZDH-PLQXQRLBSA-N	-1	0	590.455	4.704	50	5		KJBARM
COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000003770326	552415831	/nfs/dbraw/zinc/41/58/31/552415831.db2.gz	XURUVNPVDRGZDH-VVNKCDPRSA-N	-1	0	590.455	4.704	50	5		KJBARM
Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000004020784	552430109	/nfs/dbraw/zinc/43/01/09/552430109.db2.gz	RFJMDBZRQNODIW-UHFFFAOYSA-N	-1	0	560.010	4.730	50	5		KJBARM
CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)ccc2OC)cc1Br	ZINC000005940567	552513320	/nfs/dbraw/zinc/51/33/20/552513320.db2.gz	LWKJVOYISWJHIF-UHFFFAOYSA-N	-1	0	580.413	4.826	50	5		KJBARM
Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000006038763	552520946	/nfs/dbraw/zinc/52/09/46/552520946.db2.gz	ZPHBGQKACAWSTN-XQNSMLJCSA-N	-1	0	563.617	4.570	50	5		KJBARM
O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	ZINC000008383959	552988290	/nfs/dbraw/zinc/98/82/90/552988290.db2.gz	BSCTYDBKCHUARK-GIDUJCDVSA-N	-1	0	619.187	4.662	50	5		KJBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Br)cc2)c1	ZINC000008424876	553014694	/nfs/dbraw/zinc/01/46/94/553014694.db2.gz	NHZXDYBQYXTGIP-UHFFFAOYSA-N	-1	0	500.334	4.845	50	5		KJBARM
Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000008435377	553030302	/nfs/dbraw/zinc/03/03/02/553030302.db2.gz	ZPHBGQKACAWSTN-KQWNVCNZSA-N	-1	0	563.617	4.570	50	5		KJBARM
CC(=O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2[N+](=O)[O-])c1	ZINC000008443388	553046377	/nfs/dbraw/zinc/04/63/77/553046377.db2.gz	UUCLZDUHOSSZFR-UHFFFAOYSA-N	-1	0	605.589	4.909	50	5		KJBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1)c1ccccc1	ZINC000008445029	553052845	/nfs/dbraw/zinc/05/28/45/553052845.db2.gz	BTMMQLSAGODYAH-MDZDMXLPSA-N	-1	0	501.524	4.608	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1	ZINC000008455342	553072171	/nfs/dbraw/zinc/07/21/71/553072171.db2.gz	RPWCBMJGESQTFC-ALYCSBLQSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1	ZINC000008455343	553072218	/nfs/dbraw/zinc/07/22/18/553072218.db2.gz	RPWCBMJGESQTFC-HBBOZKROSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1	ZINC000008455344	553072173	/nfs/dbraw/zinc/07/21/73/553072173.db2.gz	RPWCBMJGESQTFC-OQVPSPMKSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000008455345	553072167	/nfs/dbraw/zinc/07/21/67/553072167.db2.gz	RPWCBMJGESQTFC-SVBHZLHDSA-N	-1	0	625.592	4.989	50	5		KJBARM
Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1	ZINC000008684409	553113426	/nfs/dbraw/zinc/11/34/26/553113426.db2.gz	CMXSKKNGQCLKBA-SFHVURJKSA-N	-1	0	511.556	4.505	50	5	aggregator	KJBARM
Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1	ZINC000008684764	553113708	/nfs/dbraw/zinc/11/37/08/553113708.db2.gz	CMXSKKNGQCLKBA-GOSISDBHSA-N	-1	0	511.556	4.505	50	5	aggregator	KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009108862	553209660	/nfs/dbraw/zinc/20/96/60/553209660.db2.gz	TUWUSSJXODWDSL-DURBRWELSA-N	-1	0	521.529	4.976	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1	ZINC000009319177	553241374	/nfs/dbraw/zinc/24/13/74/553241374.db2.gz	YRHBIPLZZXSQFR-PVTPYKNESA-N	-1	0	521.529	4.976	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1	ZINC000009319182	553241330	/nfs/dbraw/zinc/24/13/30/553241330.db2.gz	YRHBIPLZZXSQFR-DURBRWELSA-N	-1	0	521.529	4.976	50	5		KJBARM
O=C([O-])c1cc(I)ccc1NC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000009553735	553278757	/nfs/dbraw/zinc/27/87/57/553278757.db2.gz	KZQRNWPVMMUYAL-UHFFFAOYSA-N	-1	0	504.236	4.942	50	5		KJBARM
O=C([O-])c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1	ZINC000009720849	553300893	/nfs/dbraw/zinc/30/08/93/553300893.db2.gz	FCMGUQWENVPIRT-YDWXAUTNSA-N	-1	0	502.439	4.505	50	5		KJBARM
COC(=O)c1cnc(Sc2ccccc2[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	ZINC000012370029	553360172	/nfs/dbraw/zinc/36/01/72/553360172.db2.gz	WHJHWUXSBUASFO-UHFFFAOYSA-N	-1	0	513.475	4.747	50	5		KJBARM
CCN(CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)[N-]c1ccccc1OC	ZINC000012531922	553386639	/nfs/dbraw/zinc/38/66/39/553386639.db2.gz	BOCIHNVPZYFULH-UHFFFAOYSA-N	-1	0	504.590	4.564	50	5		KJBARM
O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])o1	ZINC000012614229	553402542	/nfs/dbraw/zinc/40/25/42/553402542.db2.gz	QINNZZFNGQDCAF-UHFFFAOYSA-N	-1	0	500.714	4.657	50	5		KJBARM
COc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1	ZINC000012659818	553411502	/nfs/dbraw/zinc/41/15/02/553411502.db2.gz	YPVVQZQMLRIUMV-UHFFFAOYSA-N	-1	0	515.935	4.753	50	5		KJBARM
COC(=O)c1ccccc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012659824	553411466	/nfs/dbraw/zinc/41/14/66/553411466.db2.gz	WIKLENKDTFUHKO-UHFFFAOYSA-N	-1	0	513.919	4.522	50	5		KJBARM
CC(=O)Nc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000012659831	553411488	/nfs/dbraw/zinc/41/14/88/553411488.db2.gz	OQTRAFMXKMIXHP-UHFFFAOYSA-N	-1	0	512.935	4.694	50	5		KJBARM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000013955258	553497536	/nfs/dbraw/zinc/49/75/36/553497536.db2.gz	CBBGNWRHVYDJGL-QPJJXVBHSA-N	-1	0	508.712	4.558	50	5		KJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	ZINC000014224995	553506394	/nfs/dbraw/zinc/50/63/94/553506394.db2.gz	TUZGJUCAFLXCBV-UHFFFAOYSA-N	-1	0	502.357	4.503	50	5		KJBARM
O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000014360567	553514135	/nfs/dbraw/zinc/51/41/35/553514135.db2.gz	SXBJBORLLZCMIW-UHFFFAOYSA-N	-1	0	508.339	4.914	50	5		KJBARM
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000015906098	553540357	/nfs/dbraw/zinc/54/03/57/553540357.db2.gz	DONVXUILRUNPBH-NNMXDRDESA-N	-1	0	505.474	4.673	50	5		KJBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1	ZINC000016383144	553561725	/nfs/dbraw/zinc/56/17/25/553561725.db2.gz	AKHZWFUPGZISNK-UHFFFAOYSA-N	-1	0	502.357	4.503	50	5		KJBARM
O=c1/c(=C\c2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000017167034	553589842	/nfs/dbraw/zinc/58/98/42/553589842.db2.gz	ZRBFBSWTNHUGRD-AQIZGWBQSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1/c(=C\c2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000017167036	553589876	/nfs/dbraw/zinc/58/98/76/553589876.db2.gz	ZRBFBSWTNHUGRD-ZDGAQAAHSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c1	ZINC000020457200	553653754	/nfs/dbraw/zinc/65/37/54/553653754.db2.gz	XLKNAILLIXHOGA-UHFFFAOYSA-N	-1	0	506.165	4.710	50	5		KJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1nn(Cc2ccc(Cl)cc2Cl)cc1Br	ZINC000020508262	553668076	/nfs/dbraw/zinc/66/80/76/553668076.db2.gz	XOCKBIRBRXQEDB-UHFFFAOYSA-N	-1	0	506.165	4.710	50	5		KJBARM
O=C([O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000020665038	553686498	/nfs/dbraw/zinc/68/64/98/553686498.db2.gz	QPQZDYAGAIAFLY-UHFFFAOYSA-N	-1	0	501.388	4.984	50	5		KJBARM
O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccccc3)CC2)cc1	ZINC000022852300	553761262	/nfs/dbraw/zinc/76/12/62/553761262.db2.gz	YELAAEYRCWYWQZ-NRFANRHFSA-N	-1	0	502.556	4.576	50	5		KJBARM
O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccccc3)CC2)cc1	ZINC000022852302	553761244	/nfs/dbraw/zinc/76/12/44/553761244.db2.gz	YELAAEYRCWYWQZ-OAQYLSRUSA-N	-1	0	502.556	4.576	50	5		KJBARM
O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(Cc3ccccc3)CC2)cc1	ZINC000022852312	553761264	/nfs/dbraw/zinc/76/12/64/553761264.db2.gz	YNGMVELRQFTZOA-QFIPXVFZSA-N	-1	0	516.583	4.572	50	5		KJBARM
O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(Cc3ccccc3)CC2)cc1	ZINC000022852314	553761239	/nfs/dbraw/zinc/76/12/39/553761239.db2.gz	YNGMVELRQFTZOA-JOCHJYFZSA-N	-1	0	516.583	4.572	50	5		KJBARM
O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccccc3F)CC2)cc1	ZINC000022852316	553761234	/nfs/dbraw/zinc/76/12/34/553761234.db2.gz	DXQARLOZXYBOTF-NRFANRHFSA-N	-1	0	520.546	4.715	50	5		KJBARM
O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccccc3F)CC2)cc1	ZINC000022852318	553761251	/nfs/dbraw/zinc/76/12/51/553761251.db2.gz	DXQARLOZXYBOTF-OAQYLSRUSA-N	-1	0	520.546	4.715	50	5		KJBARM
O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccc(F)cc3)CC2)cc1	ZINC000022852320	553761257	/nfs/dbraw/zinc/76/12/57/553761257.db2.gz	DMXOGUHBHPSMCN-NRFANRHFSA-N	-1	0	520.546	4.715	50	5		KJBARM
O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3ccc(F)cc3)CC2)cc1	ZINC000022852322	553761256	/nfs/dbraw/zinc/76/12/56/553761256.db2.gz	DMXOGUHBHPSMCN-OAQYLSRUSA-N	-1	0	520.546	4.715	50	5		KJBARM
Cc1nc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000024193184	553790299	/nfs/dbraw/zinc/79/02/99/553790299.db2.gz	LDQTYCWQKPHTHG-KRWDZBQOSA-N	-1	0	505.961	4.653	50	5		KJBARM
Cc1nc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000024193185	553790321	/nfs/dbraw/zinc/79/03/21/553790321.db2.gz	LDQTYCWQKPHTHG-QGZVFWFLSA-N	-1	0	505.961	4.653	50	5		KJBARM
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1	ZINC000025424666	553808940	/nfs/dbraw/zinc/80/89/40/553808940.db2.gz	AHDYZTWZQHCTOJ-UHFFFAOYSA-N	-1	0	500.327	4.611	50	5		KJBARM
CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc([N+](=O)[O-])c1[O-]	ZINC000033353591	553925896	/nfs/dbraw/zinc/92/58/96/553925896.db2.gz	RHUKEPQVJYTAKJ-GOSISDBHSA-N	-1	0	520.365	4.929	50	5		KJBARM
CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc([N+](=O)[O-])c1[O-]	ZINC000033353593	553926146	/nfs/dbraw/zinc/92/61/46/553926146.db2.gz	RHUKEPQVJYTAKJ-SFHVURJKSA-N	-1	0	520.365	4.929	50	5		KJBARM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000033354982	553932645	/nfs/dbraw/zinc/93/26/45/553932645.db2.gz	XITGCIPGHFKDAW-YLDXXEFESA-N	-1	0	641.725	4.770	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000033354983	553932704	/nfs/dbraw/zinc/93/27/04/553932704.db2.gz	XITGCIPGHFKDAW-OQAJDHLXSA-N	-1	0	641.725	4.770	50	5		KJBARM
Cc1ccccc1CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)[N-]C(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000033357602	553949415	/nfs/dbraw/zinc/94/94/15/553949415.db2.gz	AAXDXXOKSULCPS-SZPZYZBQSA-N	-1	0	574.575	4.679	50	5		KJBARM
Cc1ccccc1CSC1=N[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)N=C([O-])NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000033357603	553949357	/nfs/dbraw/zinc/94/93/57/553949357.db2.gz	AAXDXXOKSULCPS-FGZHOGPDSA-N	-1	0	574.575	4.679	50	5		KJBARM
Cc1ccccc1CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)N=C([O-])NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000033357604	553949257	/nfs/dbraw/zinc/94/92/57/553949257.db2.gz	AAXDXXOKSULCPS-VXKWHMMOSA-N	-1	0	574.575	4.679	50	5		KJBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccc(/C=C\c3cccc([N+](=O)[O-])c3)n2)cc1)c1ccccc1	ZINC000033413734	553959256	/nfs/dbraw/zinc/95/92/56/553959256.db2.gz	BTMMQLSAGODYAH-KTKRTIGZSA-N	-1	0	501.524	4.608	50	5		KJBARM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000035569256	554061424	/nfs/dbraw/zinc/06/14/24/554061424.db2.gz	DONVXUILRUNPBH-IPJJNNNSSA-N	-1	0	505.474	4.673	50	5		KJBARM
CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000036033870	554146268	/nfs/dbraw/zinc/14/62/68/554146268.db2.gz	QZEPKJWCNOKWCR-UHFFFAOYSA-N	-1	0	509.559	4.644	50	5		KJBARM
O=c1/c(=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000036047213	554153763	/nfs/dbraw/zinc/15/37/63/554153763.db2.gz	TZCBNEOLPVQOMH-AQIZGWBQSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1/c(=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000036047214	554153828	/nfs/dbraw/zinc/15/38/28/554153828.db2.gz	TZCBNEOLPVQOMH-ZDGAQAAHSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1/c(=C/c2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000036092612	554177683	/nfs/dbraw/zinc/17/76/83/554177683.db2.gz	ZRBFBSWTNHUGRD-CBYYHRJHSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1/c(=C/c2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000036092613	554177595	/nfs/dbraw/zinc/17/75/95/554177595.db2.gz	ZRBFBSWTNHUGRD-PNZYDNNZSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=C([O-])c1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000058581521	554364658	/nfs/dbraw/zinc/36/46/58/554364658.db2.gz	MILASULEORRJGF-KGVSQERTSA-N	-1	0	539.285	4.767	50	5		KJBARM
O=C([O-])c1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1	ZINC000058591670	562700490	/nfs/dbraw/zinc/70/04/90/562700490.db2.gz	DKRKUZQTJLPPTN-NYYWCZLTSA-N	-1	0	539.285	4.767	50	5		KJBARM
COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2cc1OC	ZINC000059620428	554413951	/nfs/dbraw/zinc/41/39/51/554413951.db2.gz	TXYJPTIAKVIFME-UHFFFAOYSA-N	-1	0	539.566	4.569	50	5	biogenic	KJBARM
CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)OC	ZINC000070670164	553600599	/nfs/dbraw/zinc/60/05/99/553600599.db2.gz	XYWWMPMLCMSXER-WNMPRDKMSA-N	-1	0	560.688	4.934	50	5	biogenic	KJBARM
CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)OC	ZINC000070670165	553600651	/nfs/dbraw/zinc/60/06/51/553600651.db2.gz	XYWWMPMLCMSXER-QTVWWVAPSA-N	-1	0	560.688	4.934	50	5	biogenic	KJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccc([N+](=O)[O-])cc2)c1=O	ZINC000096022010	553718861	/nfs/dbraw/zinc/71/88/61/553718861.db2.gz	JGSHAEVOHKZPFV-UHFFFAOYSA-N	-1	0	579.319	4.605	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000096422931	553754527	/nfs/dbraw/zinc/75/45/27/553754527.db2.gz	QGVSOHKZZIQZDL-STZFKDTASA-N	-1	0	515.913	4.899	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccc(Cl)cc3)[n-]c2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000096422938	553754560	/nfs/dbraw/zinc/75/45/60/553754560.db2.gz	KEMZKOPGKZSNJW-HMAPJEAMSA-N	-1	0	515.913	4.899	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000096422944	553754563	/nfs/dbraw/zinc/75/45/63/553754563.db2.gz	RONDIXFWWNHGGX-STZFKDTASA-N	-1	0	515.913	4.899	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000097957091	553844579	/nfs/dbraw/zinc/84/45/79/553844579.db2.gz	VCHKYHFCQMGSFN-WNCULLNHSA-N	-1	0	531.956	4.609	50	5		KJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	ZINC000097971155	553961097	/nfs/dbraw/zinc/96/10/97/553961097.db2.gz	PCRUALRKAKCTFH-UHFFFAOYSA-N	-1	0	535.909	4.869	50	5		KJBARM
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000097981276	553992716	/nfs/dbraw/zinc/99/27/16/553992716.db2.gz	LMPUWELUIRTRRM-UHFFFAOYSA-N	-1	0	532.383	4.512	50	5		KJBARM
CCOC(=O)c1cc(CC)sc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000097982536	554003434	/nfs/dbraw/zinc/00/34/34/554003434.db2.gz	BGNXGDSGECFJQA-UHFFFAOYSA-N	-1	0	527.584	4.883	50	5		KJBARM
CCOc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000097982726	554005144	/nfs/dbraw/zinc/00/51/44/554005144.db2.gz	PYZFXUHYZPZQEO-UHFFFAOYSA-N	-1	0	520.361	4.809	50	5		KJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000097982854	554005237	/nfs/dbraw/zinc/00/52/37/554005237.db2.gz	MXYBKPRFFRWAMQ-UHFFFAOYSA-N	-1	0	512.288	4.689	50	5		KJBARM
O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccs1	ZINC000097983646	554010651	/nfs/dbraw/zinc/01/06/51/554010651.db2.gz	TWFIXDCPYBOZNS-UHFFFAOYSA-N	-1	0	565.585	4.749	50	5		KJBARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21	ZINC000097984201	554015075	/nfs/dbraw/zinc/01/50/75/554015075.db2.gz	PYLFMAIDQDBYCH-JOCHJYFZSA-N	-1	0	569.901	4.924	50	5		KJBARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21	ZINC000097984202	554014993	/nfs/dbraw/zinc/01/49/93/554014993.db2.gz	PYLFMAIDQDBYCH-QFIPXVFZSA-N	-1	0	569.901	4.924	50	5		KJBARM
COc1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c(OC)cc1Cl	ZINC000098003576	554055100	/nfs/dbraw/zinc/05/51/00/554055100.db2.gz	BLBGABVDTSHJGQ-UHFFFAOYSA-N	-1	0	526.354	4.972	50	5		KJBARM
O=C([O-])c1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)s2)cc([N+](=O)[O-])c1	ZINC000098008212	554066922	/nfs/dbraw/zinc/06/69/22/554066922.db2.gz	BMWGXJSPGITHKY-UHFFFAOYSA-N	-1	0	515.356	4.761	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000098009051	554069080	/nfs/dbraw/zinc/06/90/80/554069080.db2.gz	NLRCUMVFDSAJSZ-RLDDGWBFSA-N	-1	0	530.968	4.826	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000098009052	554069128	/nfs/dbraw/zinc/06/91/28/554069128.db2.gz	NLRCUMVFDSAJSZ-VATSPWTOSA-N	-1	0	530.968	4.826	50	5		KJBARM
Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc([N+](=O)[O-])cc(Br)c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000100052547	554194851	/nfs/dbraw/zinc/19/48/51/554194851.db2.gz	OTGOZGTYCSISQZ-UHFFFAOYSA-N	-1	0	604.461	4.839	50	5		KJBARM
COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(C=Cc4[n-]n5cnnc5c(=O)c4[N+](=O)[O-])o3)ccc2Cl)o1	ZINC000100170267	554237966	/nfs/dbraw/zinc/23/79/66/554237966.db2.gz	OFSXKMSLSHELGT-XVNBXDOJSA-N	-1	0	565.882	4.559	50	5		KJBARM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)cc1OCc1ccc(Cl)c(Cl)c1	ZINC000100170282	554237869	/nfs/dbraw/zinc/23/78/69/554237869.db2.gz	NOJFHBFTWRIFAS-HWKANZROSA-N	-1	0	543.157	4.799	50	5		KJBARM
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1	ZINC000100318100	554303602	/nfs/dbraw/zinc/30/36/02/554303602.db2.gz	DMEWITSOPUYDRD-PLQXQRLBSA-N	-1	0	608.028	4.707	50	5		KJBARM
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1	ZINC000100318105	554303607	/nfs/dbraw/zinc/30/36/07/554303607.db2.gz	DMEWITSOPUYDRD-VVNKCDPRSA-N	-1	0	608.028	4.707	50	5		KJBARM
COc1ccc(OC)c(-c2nnc(NC(=O)CSc3nnc([N-]C(=O)c4cc(Cl)ccc4[N+](=O)[O-])s3)s2)c1	ZINC000100816907	554477038	/nfs/dbraw/zinc/47/70/38/554477038.db2.gz	GQCSMKLGJSYVBT-UHFFFAOYSA-N	-1	0	594.056	4.619	50	5		KJBARM
O=c1/c(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000100954062	554538428	/nfs/dbraw/zinc/53/84/28/554538428.db2.gz	WFNZFVSTQKFNFU-SEXPAEGTSA-N	-1	0	578.419	4.834	50	5		KJBARM
O=c1/c(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000100954065	554538359	/nfs/dbraw/zinc/53/83/59/554538359.db2.gz	WFNZFVSTQKFNFU-XOBACGFXSA-N	-1	0	578.419	4.834	50	5		KJBARM
O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000100958397	554541400	/nfs/dbraw/zinc/54/14/00/554541400.db2.gz	ZWQWCKCGMJWWIY-SEXPAEGTSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000100958401	554541387	/nfs/dbraw/zinc/54/13/87/554541387.db2.gz	ZWQWCKCGMJWWIY-XOBACGFXSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000101055445	554569205	/nfs/dbraw/zinc/56/92/05/554569205.db2.gz	ZWQWCKCGMJWWIY-DKOMQPSQSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000101055446	554569222	/nfs/dbraw/zinc/56/92/22/554569222.db2.gz	ZWQWCKCGMJWWIY-IZBTWGKQSA-N	-1	0	605.426	4.603	50	5		KJBARM
CC(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N21	ZINC000101107295	554640238	/nfs/dbraw/zinc/64/02/38/554640238.db2.gz	HXLIQMCRPKSYOP-UUROJUAVSA-N	-1	0	507.546	4.856	50	5		KJBARM
O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1	ZINC000101161848	554659803	/nfs/dbraw/zinc/65/98/03/554659803.db2.gz	KGBLZUFTTAWBDC-PFBJBMPXSA-N	-1	0	535.512	4.865	50	5		KJBARM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000101201522	554672715	/nfs/dbraw/zinc/67/27/15/554672715.db2.gz	QFQNFSBUMVTLLS-QODLHPCFSA-N	-1	0	542.551	4.846	50	5		KJBARM
COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000101408931	554763202	/nfs/dbraw/zinc/76/32/02/554763202.db2.gz	CGXVQWCUHYQCER-DJTCXORXSA-N	-1	0	620.481	4.712	50	5		KJBARM
COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000101408934	554763207	/nfs/dbraw/zinc/76/32/07/554763207.db2.gz	CGXVQWCUHYQCER-NFYDWNOTSA-N	-1	0	620.481	4.712	50	5		KJBARM
COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000101408937	554763214	/nfs/dbraw/zinc/76/32/14/554763214.db2.gz	CGXVQWCUHYQCER-LNXFQTKESA-N	-1	0	620.481	4.712	50	5		KJBARM
COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000101408939	554763226	/nfs/dbraw/zinc/76/32/26/554763226.db2.gz	CGXVQWCUHYQCER-ZFWDJNJRSA-N	-1	0	620.481	4.712	50	5		KJBARM
O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000101461615	554778493	/nfs/dbraw/zinc/77/84/93/554778493.db2.gz	WFNZFVSTQKFNFU-DKOMQPSQSA-N	-1	0	578.419	4.834	50	5		KJBARM
O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000101461617	554778462	/nfs/dbraw/zinc/77/84/62/554778462.db2.gz	WFNZFVSTQKFNFU-IZBTWGKQSA-N	-1	0	578.419	4.834	50	5		KJBARM
COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000101964119	554853735	/nfs/dbraw/zinc/85/37/35/554853735.db2.gz	XURUVNPVDRGZDH-YXDQGSNCSA-N	-1	0	590.455	4.704	50	5		KJBARM
COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000101964124	554853767	/nfs/dbraw/zinc/85/37/67/554853767.db2.gz	XURUVNPVDRGZDH-ITIZVALFSA-N	-1	0	590.455	4.704	50	5		KJBARM
COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])cc(Br)c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000102042246	554869716	/nfs/dbraw/zinc/86/97/16/554869716.db2.gz	JQOAKNGIJIRKEH-YXDQGSNCSA-N	-1	0	590.455	4.704	50	5		KJBARM
COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])cc(Br)c5[O-])c(=O)n42)c2ccccc2CC3)c1	ZINC000102042260	554869782	/nfs/dbraw/zinc/86/97/82/554869782.db2.gz	JQOAKNGIJIRKEH-ITIZVALFSA-N	-1	0	590.455	4.704	50	5		KJBARM
COc1ccccc1-c1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	ZINC000102412104	554923902	/nfs/dbraw/zinc/92/39/02/554923902.db2.gz	FDUSABJETRSBOY-HAHDFKILSA-N	-1	0	539.548	4.871	50	5		KJBARM
COc1ccccc1-c1[n-]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	ZINC000102412117	554923856	/nfs/dbraw/zinc/92/38/56/554923856.db2.gz	PWSASKMBARSQIX-HAHDFKILSA-N	-1	0	525.521	4.563	50	5		KJBARM
COc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[n-]c3-c3ccc(Cl)cc3)C2=O)c1	ZINC000102412157	554923829	/nfs/dbraw/zinc/92/38/29/554923829.db2.gz	QDSZXMLFDIKZDI-UCQKPKSFSA-N	-1	0	545.939	4.908	50	5		KJBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102442582	554930083	/nfs/dbraw/zinc/93/00/83/554930083.db2.gz	MSHCQMBOOIARIH-FQEVSTJZSA-N	-1	0	607.670	4.614	50	5		KJBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102442587	554930025	/nfs/dbraw/zinc/93/00/25/554930025.db2.gz	MSHCQMBOOIARIH-HXUWFJFHSA-N	-1	0	607.670	4.614	50	5		KJBARM
O=c1/c(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660305	555000252	/nfs/dbraw/zinc/00/02/52/555000252.db2.gz	ICCCAQWZUKACRU-SEXPAEGTSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660308	555000163	/nfs/dbraw/zinc/00/01/63/555000163.db2.gz	ICCCAQWZUKACRU-DKOMQPSQSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660310	555000222	/nfs/dbraw/zinc/00/02/22/555000222.db2.gz	ICCCAQWZUKACRU-XOBACGFXSA-N	-1	0	605.426	4.603	50	5		KJBARM
O=c1/c(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660312	555000246	/nfs/dbraw/zinc/00/02/46/555000246.db2.gz	ICCCAQWZUKACRU-IZBTWGKQSA-N	-1	0	605.426	4.603	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1	ZINC000102704357	555013743	/nfs/dbraw/zinc/01/37/43/555013743.db2.gz	YRHBIPLZZXSQFR-VWYPKUQYSA-N	-1	0	521.529	4.976	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1F	ZINC000102723385	555020670	/nfs/dbraw/zinc/02/06/70/555020670.db2.gz	GADIGEPSGQZYMR-BKUYFWCQSA-N	-1	0	517.448	4.524	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)C(=O)N1Cc1ccc(F)c(F)c1	ZINC000102723856	555021016	/nfs/dbraw/zinc/02/10/16/555021016.db2.gz	AOKUDNKROOBMJE-XKZIYDEJSA-N	-1	0	517.448	4.524	50	5		KJBARM
Cc1ccccc1-n1[n-]c(Cc2ccc(F)cc2)c(C=C2NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1=O	ZINC000102723860	555021058	/nfs/dbraw/zinc/02/10/58/555021058.db2.gz	FXMNTBIFXUMXCM-IWIPYMOSSA-N	-1	0	527.512	4.617	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1F	ZINC000102723888	555021103	/nfs/dbraw/zinc/02/11/03/555021103.db2.gz	NLPQVUCZEMNIIA-XKZIYDEJSA-N	-1	0	517.448	4.524	50	5		KJBARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1	ZINC000102780982	555066040	/nfs/dbraw/zinc/06/60/40/555066040.db2.gz	WUVXXLYWHIVFCF-UHFFFAOYSA-N	-1	0	530.990	4.910	50	5		KJBARM
O=C(COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000102909055	555141974	/nfs/dbraw/zinc/14/19/74/555141974.db2.gz	LHLXUKQGUJLGTE-UHFFFAOYSA-N	-1	0	527.313	4.881	50	5		KJBARM
CC(C)N(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)c1ccccc1	ZINC000102925777	555150156	/nfs/dbraw/zinc/15/01/56/555150156.db2.gz	UAXGWFGGIMBTGN-UHFFFAOYSA-N	-1	0	531.974	4.647	50	5		KJBARM
CCOC(=O)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000102927601	555152455	/nfs/dbraw/zinc/15/24/55/555152455.db2.gz	QDMXECATUVAMPR-UHFFFAOYSA-N	-1	0	527.946	4.913	50	5		KJBARM
Cc1cc(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1Br	ZINC000102929894	555156194	/nfs/dbraw/zinc/15/61/94/555156194.db2.gz	ZQILRDOPVPQGKM-UHFFFAOYSA-N	-1	0	562.398	4.570	50	5		KJBARM
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102931687	555159263	/nfs/dbraw/zinc/15/92/63/555159263.db2.gz	PNBYYWWVFJEYJP-UHFFFAOYSA-N	-1	0	563.382	4.597	50	5		KJBARM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)Nc1ccc(Br)cc1	ZINC000102931804	555159388	/nfs/dbraw/zinc/15/93/88/555159388.db2.gz	YZFAQZLMYDRQKX-UHFFFAOYSA-N	-1	0	568.789	4.607	50	5		KJBARM
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000102931811	555159410	/nfs/dbraw/zinc/15/94/10/555159410.db2.gz	MQWHWTWPAHMMIE-UHFFFAOYSA-N	-1	0	535.372	4.914	50	5		KJBARM
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c(Cl)cc2Cl)cc1	ZINC000102934949	555162186	/nfs/dbraw/zinc/16/21/86/555162186.db2.gz	XOOQKOCYYYKAMY-UHFFFAOYSA-N	-1	0	598.417	4.905	50	5		KJBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1N1CCCCC1	ZINC000102939132	555167794	/nfs/dbraw/zinc/16/77/94/555167794.db2.gz	HGMLXTAGHYSMRN-UHFFFAOYSA-N	-1	0	570.584	4.947	50	5		KJBARM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)ccc2Cl)cc1	ZINC000102955274	555173420	/nfs/dbraw/zinc/17/34/20/555173420.db2.gz	TVEVFIAGSHHKBO-UHFFFAOYSA-N	-1	0	530.990	4.910	50	5		KJBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Cl	ZINC000102955403	555173724	/nfs/dbraw/zinc/17/37/24/555173724.db2.gz	REKYOJDQVRMUDV-UHFFFAOYSA-N	-1	0	530.990	4.910	50	5		KJBARM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000102975128	555184612	/nfs/dbraw/zinc/18/46/12/555184612.db2.gz	ZCUWGAWSHUXGMV-ZDUSSCGKSA-N	-1	0	538.365	4.886	50	5		KJBARM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000102975131	555184556	/nfs/dbraw/zinc/18/45/56/555184556.db2.gz	ZCUWGAWSHUXGMV-CYBMUJFWSA-N	-1	0	538.365	4.886	50	5		KJBARM
COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000102975766	555186222	/nfs/dbraw/zinc/18/62/22/555186222.db2.gz	XLMPBPAJVWXYKN-ZDUSSCGKSA-N	-1	0	568.391	4.895	50	5		KJBARM
COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000102975767	555186254	/nfs/dbraw/zinc/18/62/54/555186254.db2.gz	XLMPBPAJVWXYKN-CYBMUJFWSA-N	-1	0	568.391	4.895	50	5		KJBARM
O=C(Nc1ccccc1[N+](=O)[O-])c1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccccc2[N+](=O)[O-])c1=O	ZINC000102988309	555191581	/nfs/dbraw/zinc/19/15/81/555191581.db2.gz	OOGVLLZFDYXUFX-UHFFFAOYSA-N	-1	0	579.319	4.605	50	5		KJBARM
CCOc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000103006690	555204374	/nfs/dbraw/zinc/20/43/74/555204374.db2.gz	ISNVUOUXSWNQOZ-UHFFFAOYSA-N	-1	0	532.991	4.575	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000103029259	555218268	/nfs/dbraw/zinc/21/82/68/555218268.db2.gz	NLRCUMVFDSAJSZ-MVIMSGIFSA-N	-1	0	530.968	4.826	50	5		KJBARM
CCCN(C)C(=O)c1nn(-c2ccc(F)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C	ZINC000103048023	555229515	/nfs/dbraw/zinc/22/95/15/555229515.db2.gz	QMJSFODHXHOTHY-UHFFFAOYSA-N	-1	0	547.609	4.579	50	5		KJBARM
COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc2c1	ZINC000103088191	555267145	/nfs/dbraw/zinc/26/71/45/555267145.db2.gz	KJRWGDWPWKZCSD-UHFFFAOYSA-N	-1	0	548.986	4.930	50	5		KJBARM
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1C	ZINC000103090030	555268975	/nfs/dbraw/zinc/26/89/75/555268975.db2.gz	GGTIZUNNNCWDSM-UHFFFAOYSA-N	-1	0	555.609	4.806	50	5		KJBARM
O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000103113484	555286622	/nfs/dbraw/zinc/28/66/22/555286622.db2.gz	ZJCJYTFXAOJBQQ-UHFFFAOYSA-N	-1	0	557.890	4.863	50	5		KJBARM
C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1	ZINC000103115101	555287579	/nfs/dbraw/zinc/28/75/79/555287579.db2.gz	UPVVQYMNLVAUPJ-AWEZNQCLSA-N	-1	0	533.356	4.586	50	5		KJBARM
C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1	ZINC000103115104	555287634	/nfs/dbraw/zinc/28/76/34/555287634.db2.gz	UPVVQYMNLVAUPJ-CQSZACIVSA-N	-1	0	533.356	4.586	50	5		KJBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(Cl)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000103137175	555307172	/nfs/dbraw/zinc/30/71/72/555307172.db2.gz	DLQSGOOIEZKLPO-XKZIYDEJSA-N	-1	0	560.910	4.808	50	5		KJBARM
Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc([N+](=O)[O-])c(Br)cc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000103541908	555438711	/nfs/dbraw/zinc/43/87/11/555438711.db2.gz	JKDFRUZKTQJHJL-UHFFFAOYSA-N	-1	0	604.461	4.839	50	5		KJBARM
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1	ZINC000104161682	571375728	/nfs/dbraw/zinc/37/57/28/571375728.db2.gz	XQDBSHSCKRFGQG-IBGZPJMESA-N	-1	0	575.843	4.750	50	5		KJBARM
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1	ZINC000104161685	571375785	/nfs/dbraw/zinc/37/57/85/571375785.db2.gz	XQDBSHSCKRFGQG-LJQANCHMSA-N	-1	0	575.843	4.750	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1	ZINC000105262691	571392415	/nfs/dbraw/zinc/39/24/15/571392415.db2.gz	FIZYTWPEXXGMMQ-MQEKOPAGSA-N	-1	0	589.612	4.711	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1	ZINC000105262700	571392452	/nfs/dbraw/zinc/39/24/52/571392452.db2.gz	FIZYTWPEXXGMMQ-VFKNMMQGSA-N	-1	0	589.612	4.711	50	5		KJBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1	ZINC000105295662	571392580	/nfs/dbraw/zinc/39/25/80/571392580.db2.gz	HLOAZCNZXXAMSR-HDOKVFJDSA-N	-1	0	531.606	4.878	50	5		KJBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1	ZINC000105295665	571392572	/nfs/dbraw/zinc/39/25/72/571392572.db2.gz	HLOAZCNZXXAMSR-VTKOLAJRSA-N	-1	0	531.606	4.878	50	5		KJBARM
O=C([O-])COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	ZINC000150345334	571459838	/nfs/dbraw/zinc/45/98/38/571459838.db2.gz	BSCTYDBKCHUARK-UUASQNMZSA-N	-1	0	619.187	4.662	50	5		KJBARM
COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(I)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000150409465	571481697	/nfs/dbraw/zinc/48/16/97/571481697.db2.gz	AAQYPDGCCIQPHX-NFYDWNOTSA-N	-1	0	667.481	4.554	50	5		KJBARM
COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(I)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000150409469	571481657	/nfs/dbraw/zinc/48/16/57/571481657.db2.gz	AAQYPDGCCIQPHX-ZFWDJNJRSA-N	-1	0	667.481	4.554	50	5		KJBARM
O=c1/c(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150411396	571483736	/nfs/dbraw/zinc/48/37/36/571483736.db2.gz	JIURSMXRPSUOMS-RWTNITNYSA-N	-1	0	625.419	4.676	50	5		KJBARM
O=c1/c(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150411402	571483793	/nfs/dbraw/zinc/48/37/93/571483793.db2.gz	JIURSMXRPSUOMS-MFUBYVTQSA-N	-1	0	625.419	4.676	50	5		KJBARM
O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000150450927	571502830	/nfs/dbraw/zinc/50/28/30/571502830.db2.gz	DGDCAWAJCGPTHN-UHFFFAOYSA-N	-1	0	672.141	4.939	50	5		KJBARM
C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000150462341	571506572	/nfs/dbraw/zinc/50/65/72/571506572.db2.gz	KWHTUVYSXCPPLI-ZDUSSCGKSA-N	-1	0	650.009	4.655	50	5		KJBARM
C[C@@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000150462344	571506532	/nfs/dbraw/zinc/50/65/32/571506532.db2.gz	KWHTUVYSXCPPLI-CYBMUJFWSA-N	-1	0	650.009	4.655	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000150661956	571527544	/nfs/dbraw/zinc/52/75/44/571527544.db2.gz	RPWCBMJGESQTFC-ZEOAHMQKSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1	ZINC000150661957	571527505	/nfs/dbraw/zinc/52/75/05/571527505.db2.gz	RPWCBMJGESQTFC-ZFGIOSQSSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000150662799	571528022	/nfs/dbraw/zinc/52/80/22/571528022.db2.gz	RPWCBMJGESQTFC-UOSAFIQPSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1	ZINC000150662801	571527996	/nfs/dbraw/zinc/52/79/96/571527996.db2.gz	RPWCBMJGESQTFC-QOTYWRNYSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1	ZINC000169700426	571559007	/nfs/dbraw/zinc/55/90/07/571559007.db2.gz	FIZYTWPEXXGMMQ-RPNIVYEQSA-N	-1	0	589.612	4.711	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000226367932	1066496004	/nfs/dbraw/zinc/49/60/04/1066496004.db2.gz	RPWCBMJGESQTFC-WVFQWLLQSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000226930600	572146070	/nfs/dbraw/zinc/14/60/70/572146070.db2.gz	RPWCBMJGESQTFC-NVYIJGFCSA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1	ZINC000229195115	572154544	/nfs/dbraw/zinc/15/45/44/572154544.db2.gz	FIZYTWPEXXGMMQ-SBBNQZSHSA-N	-1	0	589.612	4.711	50	5		KJBARM
Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C1=O	ZINC000229897106	572166660	/nfs/dbraw/zinc/16/66/60/572166660.db2.gz	CSMNRWJAVWAZLV-UPRLRBBYSA-N	-1	0	585.594	4.722	50	5		KJBARM
Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21	ZINC000230034889	572180665	/nfs/dbraw/zinc/18/06/65/572180665.db2.gz	HDQFFEWVVXIMCS-GXQHJZMOSA-N	-1	0	542.979	4.571	50	5		KJBARM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000230054272	572181811	/nfs/dbraw/zinc/18/18/11/572181811.db2.gz	VCHKYHFCQMGSFN-HOFKKMOUSA-N	-1	0	531.956	4.609	50	5		KJBARM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000230089537	572183272	/nfs/dbraw/zinc/18/32/72/572183272.db2.gz	DONVXUILRUNPBH-CNNODRBYSA-N	-1	0	505.474	4.673	50	5		KJBARM
O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)[C@@H]2C1=O	ZINC000238899411	572189075	/nfs/dbraw/zinc/18/90/75/572189075.db2.gz	GHZYGODOLPWVJC-BYUXGGBUSA-N	-1	0	642.111	4.525	50	5		KJBARM
O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)[C@@H]2C1=O	ZINC000238899413	572189062	/nfs/dbraw/zinc/18/90/62/572189062.db2.gz	GHZYGODOLPWVJC-HHABMOFTSA-N	-1	0	642.111	4.525	50	5		KJBARM
O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)[C@@H]2C1=O	ZINC000238899416	572188975	/nfs/dbraw/zinc/18/89/75/572188975.db2.gz	GHZYGODOLPWVJC-SEXOSGGDSA-N	-1	0	642.111	4.525	50	5		KJBARM
O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cc([N+](=O)[O-])ccc3OCc3ccccc3Cl)[C@@H]2C1=O	ZINC000238899418	572189035	/nfs/dbraw/zinc/18/90/35/572189035.db2.gz	GHZYGODOLPWVJC-UREAWDOOSA-N	-1	0	642.111	4.525	50	5		KJBARM
O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=S)sc3[C@H]4c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O	ZINC000245225754	572202667	/nfs/dbraw/zinc/20/26/67/572202667.db2.gz	MDBVAAJZKJOXDA-IYIKMHAFSA-N	-1	0	559.691	4.832	50	5		KJBARM
O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=S)sc3[C@@H]4c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O	ZINC000245225755	572202717	/nfs/dbraw/zinc/20/27/17/572202717.db2.gz	MDBVAAJZKJOXDA-QBDZZYRMSA-N	-1	0	559.691	4.832	50	5		KJBARM
O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=S)sc3[C@@H]4c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O	ZINC000245225756	572202706	/nfs/dbraw/zinc/20/27/06/572202706.db2.gz	MDBVAAJZKJOXDA-UZSJBGNBSA-N	-1	0	559.691	4.832	50	5		KJBARM
O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=S)sc3[C@H]4c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O	ZINC000245225757	572202674	/nfs/dbraw/zinc/20/26/74/572202674.db2.gz	MDBVAAJZKJOXDA-VYWDLEIRSA-N	-1	0	559.691	4.832	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1	ZINC000245238181	572211500	/nfs/dbraw/zinc/21/15/00/572211500.db2.gz	FIZYTWPEXXGMMQ-AUBHNSGLSA-N	-1	0	589.612	4.711	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1	ZINC000245240697	572214101	/nfs/dbraw/zinc/21/41/01/572214101.db2.gz	RPWCBMJGESQTFC-IVBAMGTQSA-N	-1	0	625.592	4.989	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1	ZINC000245242265	572216897	/nfs/dbraw/zinc/21/68/97/572216897.db2.gz	TUWUSSJXODWDSL-FEVNIDIWSA-N	-1	0	521.529	4.976	50	5		KJBARM
COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1	ZINC000245242294	572216911	/nfs/dbraw/zinc/21/69/11/572216911.db2.gz	YRHBIPLZZXSQFR-FEVNIDIWSA-N	-1	0	521.529	4.976	50	5		KJBARM
Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1	ZINC000245245595	572217844	/nfs/dbraw/zinc/21/78/44/572217844.db2.gz	DVCZDRCEAYRFBE-OZNIXHKMSA-N	-1	0	585.594	4.722	50	5		KJBARM
Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)c1	ZINC000245245632	572217967	/nfs/dbraw/zinc/21/79/67/572217967.db2.gz	FIXGWXNWRWCBJM-JCYYIGJDSA-N	-1	0	585.594	4.722	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1	ZINC000245253909	572221412	/nfs/dbraw/zinc/22/14/12/572221412.db2.gz	RPWCBMJGESQTFC-XSWYOSIISA-N	-1	0	625.592	4.989	50	5		KJBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000247401685	572242221	/nfs/dbraw/zinc/24/22/21/572242221.db2.gz	NLRCUMVFDSAJSZ-UAVWWRDJSA-N	-1	0	530.968	4.826	50	5		KJBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1	ZINC000252602480	572267557	/nfs/dbraw/zinc/26/75/57/572267557.db2.gz	FIZYTWPEXXGMMQ-KJHBMFQNSA-N	-1	0	589.612	4.711	50	5		KJBARM
O=c1c(=Cc2ccc([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000252675398	572279088	/nfs/dbraw/zinc/27/90/88/572279088.db2.gz	TZCBNEOLPVQOMH-RUZDIDTESA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1c(=Cc2ccc([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000252675399	572279025	/nfs/dbraw/zinc/27/90/25/572279025.db2.gz	TZCBNEOLPVQOMH-VWLOTQADSA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1c(=Cc2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000252677735	572281089	/nfs/dbraw/zinc/28/10/89/572281089.db2.gz	ZRBFBSWTNHUGRD-RUZDIDTESA-N	-1	0	515.978	4.586	50	5		KJBARM
O=c1c(=Cc2cc([N+](=O)[O-])ccc2[O-])sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000252677736	572281081	/nfs/dbraw/zinc/28/10/81/572281081.db2.gz	ZRBFBSWTNHUGRD-VWLOTQADSA-N	-1	0	515.978	4.586	50	5		KJBARM