smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC(=O)NC1CN(C(=O)c2cc(Br)c(C)c([N+](=O)[O-])c2)C1	ZINC000185279987	530839279	/nfs/dbraw/zinc/83/92/79/530839279.db2.gz	INSACRYSSDRFTR-UHFFFAOYSA-N	0	0	386.202	1.253	10	5		GDBERN
C[C@@H]1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C[C@@H]1O	ZINC000408090327	531217731	/nfs/dbraw/zinc/21/77/31/531217731.db2.gz	LVVGMQNZSSRTFH-KCJUWKMLSA-N	0	0	379.232	1.749	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1	ZINC000284942546	532008479	/nfs/dbraw/zinc/00/84/79/532008479.db2.gz	ILOPKSJUFTXRCJ-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS(=O)(=O)[C@@H](C)[C@H]2C)cc1[N+](=O)[O-]	ZINC000274885873	532239585	/nfs/dbraw/zinc/23/95/85/532239585.db2.gz	QEZWFZDWECBUON-ZJUUUORDSA-N	0	0	380.419	1.238	10	5		GDBERN
O=C(c1c(Cl)cccc1[N+](=O)[O-])N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000161706103	530562889	/nfs/dbraw/zinc/56/28/89/530562889.db2.gz	MQZJPRHSJHAQLZ-NSHDSACASA-N	0	0	387.845	1.888	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)NC[C@@H](C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000176666965	530687962	/nfs/dbraw/zinc/68/79/62/530687962.db2.gz	ZEVXKEWFLQIFQL-LLVKDONJSA-N	0	0	377.850	1.556	10	5		GDBERN
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C[C@H]1C(F)(F)F	ZINC000180721071	530770667	/nfs/dbraw/zinc/77/06/67/530770667.db2.gz	OXHPVFRNOLNBTI-NSHDSACASA-N	0	0	381.332	1.345	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1CCOC	ZINC000117372107	530912649	/nfs/dbraw/zinc/91/26/49/530912649.db2.gz	KLORZZNILHMZBT-GFCCVEGCSA-N	0	0	375.422	1.465	10	5		GDBERN
COCCN(C)S(=O)(=O)[C@H]1CCCN(c2cc(F)ccc2[N+](=O)[O-])C1	ZINC000192562874	530969921	/nfs/dbraw/zinc/96/99/21/530969921.db2.gz	HUZBPSKHIRXJQX-ZDUSSCGKSA-N	0	0	375.422	1.611	10	5		GDBERN
C[C@@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1C	ZINC000122369296	530970910	/nfs/dbraw/zinc/97/09/10/530970910.db2.gz	JNGREUWNXGAYIJ-GHMZBOCLSA-N	0	0	377.850	1.324	10	5		GDBERN
CC[C@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1CCOC	ZINC000129170173	531048268	/nfs/dbraw/zinc/04/82/68/531048268.db2.gz	OMNZAPBNBRBFHS-NSHDSACASA-N	0	0	377.488	1.607	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])C[C@@H]21	ZINC000408015439	531210835	/nfs/dbraw/zinc/21/08/35/531210835.db2.gz	CFMALEARVOFDEO-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
C[C@@H]1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C[C@H]1O	ZINC000408090329	531217364	/nfs/dbraw/zinc/21/73/64/531217364.db2.gz	LVVGMQNZSSRTFH-LDYMZIIASA-N	0	0	379.232	1.749	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS[C@@H]3COCC[C@H]32)cc1[N+](=O)[O-]	ZINC000274841270	532236773	/nfs/dbraw/zinc/23/67/73/532236773.db2.gz	FKOFBEUIKPLMEJ-TZMCWYRMSA-N	0	0	376.431	1.937	10	5		GDBERN
CC[N+]1([O-])CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000077271491	205358151	/nfs/dbraw/zinc/35/81/51/205358151.db2.gz	LLIKIPAUZJTRGB-ZRIYNBNISA-N	0	0	385.486	1.298	10	5	in-vitro	GDBERN
CC(=O)O[C@@H]1CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253492953	206149715	/nfs/dbraw/zinc/14/97/15/206149715.db2.gz	RSBQRDKQQIICFV-YYIAUSFCSA-N	0	0	397.336	1.125	10	5		GDBERN
CCc1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])CC2	ZINC000114874468	530897855	/nfs/dbraw/zinc/89/78/55/530897855.db2.gz	NRTUJYQVGJFYDP-SNVBAGLBSA-N	0	0	385.833	1.695	10	5		GDBERN
O=C(N1CCCC1)[C@@]1(O)CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1	ZINC000408034935	531213427	/nfs/dbraw/zinc/21/34/27/531213427.db2.gz	IOGDGJDQZCDMIC-OAHLLOKOSA-N	0	0	399.245	1.706	10	5		GDBERN
O=[N+]([O-])c1cncc(Br)c1NCCCN1CCS(=O)(=O)CC1	ZINC000302037964	532043125	/nfs/dbraw/zinc/04/31/25/532043125.db2.gz	VMULKKHMKPXFFZ-UHFFFAOYSA-N	0	0	393.263	1.285	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O)[C@@H]2O)cc1	ZINC000039937345	205044215	/nfs/dbraw/zinc/04/42/15/205044215.db2.gz	BGBDVEKOBCWPHZ-QKDSSNGWSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1	ZINC000120107471	644667147	/nfs/dbraw/zinc/66/71/47/644667147.db2.gz	JWBVJDQVJMUWED-KBPBESRZSA-N	0	0	396.197	1.577	10	5		GDBERN
C[C@H](C(N)=O)N(C)C(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000711186177	654834920	/nfs/dbraw/zinc/83/49/20/654834920.db2.gz	ZZNLWXGZRTVTQX-ZCFIWIBFSA-N	0	0	377.138	1.145	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)NC[C@@H]2CN(C3CC3)CCO2)cc1[N+](=O)[O-]	ZINC000176719679	530689589	/nfs/dbraw/zinc/68/95/89/530689589.db2.gz	WKIBXQUTBFUIHW-GFCCVEGCSA-N	0	0	389.861	1.698	10	5		GDBERN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)C[C@H]1C(F)(F)F	ZINC000180720749	530770888	/nfs/dbraw/zinc/77/08/88/530770888.db2.gz	AWFOCPGMRJXLFI-NSHDSACASA-N	0	0	381.332	1.345	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)CC1	ZINC000182408605	530798886	/nfs/dbraw/zinc/79/88/86/530798886.db2.gz	WFLZWTCTRVMTMT-GFCCVEGCSA-N	0	0	391.877	1.634	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2C[C@H]3OCCN(C)[C@@H]3C2)cc1[N+](=O)[O-]	ZINC000128797010	531044726	/nfs/dbraw/zinc/04/47/26/531044726.db2.gz	FXALCVWBKKVBBE-ZIAGYGMSSA-N	0	0	375.834	1.260	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@H]1C[C@H]2CC[C@@H]1O2	ZINC000151084420	531133331	/nfs/dbraw/zinc/13/33/31/531133331.db2.gz	IRHNQQWJKPFHCP-YWVKMMECSA-N	0	0	377.216	1.956	10	5		GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(C)C	ZINC000178930709	644928945	/nfs/dbraw/zinc/92/89/45/644928945.db2.gz	CDVFNZWCLWKHGD-LLVKDONJSA-N	0	0	394.247	1.406	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1C[C@H](C)O	ZINC000246321320	645095259	/nfs/dbraw/zinc/09/52/59/645095259.db2.gz	YSGGBTDQGZQCBC-RYUDHWBXSA-N	0	0	375.422	1.200	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1	ZINC000180972426	530774896	/nfs/dbraw/zinc/77/48/96/530774896.db2.gz	KTKHACKWQXQDBD-NSHDSACASA-N	0	0	385.833	1.941	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)NC[C@H]1CN(C2CC2)CCO1	ZINC000123666297	530986418	/nfs/dbraw/zinc/98/64/18/530986418.db2.gz	QCBNLXOKNAKEEO-LBPRGKRZSA-N	0	0	375.834	1.390	10	5		GDBERN
Cc1nsc(N2CCN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CC2)n1	ZINC000125545201	531007455	/nfs/dbraw/zinc/00/74/55/531007455.db2.gz	WLWUELUCSBHHIH-UHFFFAOYSA-N	0	0	383.455	1.485	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1	ZINC000408027012	531212344	/nfs/dbraw/zinc/21/23/44/531212344.db2.gz	IEWYUOSJUDEAHG-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CCO[C@@H]2CN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])C[C@H]21	ZINC000301671153	532037753	/nfs/dbraw/zinc/03/77/53/532037753.db2.gz	QLBXGLXZSXOFBH-CHWSQXEVSA-N	0	0	377.369	1.110	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2O)cc1	ZINC000255964338	206151237	/nfs/dbraw/zinc/15/12/37/206151237.db2.gz	BGBDVEKOBCWPHZ-UWVPOSKDSA-N	0	0	389.360	1.535	10	5		GDBERN
Cc1ccc(S(=O)(=O)N2CCNC(=O)C[C@@H]2C(F)(F)F)cc1[N+](=O)[O-]	ZINC000180722024	530770721	/nfs/dbraw/zinc/77/07/21/530770721.db2.gz	PEVSUWKTJCVPEI-LLVKDONJSA-N	0	0	381.332	1.345	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1	ZINC000182403320	530798493	/nfs/dbraw/zinc/79/84/93/530798493.db2.gz	DPBLIENERMFWKM-LBPRGKRZSA-N	0	0	375.422	1.120	10	5		GDBERN
Cn1cc([C@H]2CNCCN2S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cn1	ZINC000181695188	530789503	/nfs/dbraw/zinc/78/95/03/530789503.db2.gz	BJOVMOSWZSGGHL-CYBMUJFWSA-N	0	0	385.833	1.317	10	5		GDBERN
COCCN1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1	ZINC000102823166	530830898	/nfs/dbraw/zinc/83/08/98/530830898.db2.gz	XDITYTFDOZDUSS-LBPRGKRZSA-N	0	0	391.877	1.946	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000190993800	530941340	/nfs/dbraw/zinc/94/13/40/530941340.db2.gz	DVYBSBHGIDMEPV-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000190983808	530941389	/nfs/dbraw/zinc/94/13/89/530941389.db2.gz	QDSRPUOQOODAKO-MRVPVSSYSA-N	0	0	381.332	1.513	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1	ZINC000285189358	532044592	/nfs/dbraw/zinc/04/45/92/532044592.db2.gz	VIAFGBAFSHWRKK-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCO[C@H](Cn2cccn2)C1	ZINC000111360346	644627766	/nfs/dbraw/zinc/62/77/66/644627766.db2.gz	HNWOCSRRRJFYKR-GFCCVEGCSA-N	0	0	386.817	1.534	10	5		GDBERN
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](F)C[C@@H]2CO)c([N+](=O)[O-])c1	ZINC000370391587	645688279	/nfs/dbraw/zinc/68/82/79/645688279.db2.gz	RXKSVJUYIBJCSP-VXGBXAGGSA-N	0	0	375.422	1.534	10	5		GDBERN
Cc1ccc(S(=O)(=O)N2CCNC(=O)C[C@H]2C(F)(F)F)cc1[N+](=O)[O-]	ZINC000180722046	530770629	/nfs/dbraw/zinc/77/06/29/530770629.db2.gz	PEVSUWKTJCVPEI-NSHDSACASA-N	0	0	381.332	1.345	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CC(NC(=O)C3CCC3)C2)cc1[N+](=O)[O-]	ZINC000186184007	530852113	/nfs/dbraw/zinc/85/21/13/530852113.db2.gz	ATZFTJNKOSKWDM-UHFFFAOYSA-N	0	0	387.845	1.846	10	5		GDBERN
Cc1cc(N2CCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])CC2)n[nH]1	ZINC000189173581	530908818	/nfs/dbraw/zinc/90/88/18/530908818.db2.gz	KKGWYROILIHKTI-UHFFFAOYSA-N	0	0	385.833	1.791	10	5		GDBERN
CC(=O)NC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Br)cc2C)C1	ZINC000195467748	531023780	/nfs/dbraw/zinc/02/37/80/531023780.db2.gz	HTAYVYMYBOZWQY-UHFFFAOYSA-N	0	0	392.231	1.175	10	5		GDBERN
CCOCCN1CCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000129168861	531047929	/nfs/dbraw/zinc/04/79/29/531047929.db2.gz	FLJNFCTVTZYASF-NSHDSACASA-N	0	0	377.488	1.607	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)cc1[N+](=O)[O-]	ZINC000274841264	532237080	/nfs/dbraw/zinc/23/70/80/532237080.db2.gz	FKOFBEUIKPLMEJ-JSGCOSHPSA-N	0	0	376.431	1.937	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1I)N1CCOC[C@@H]1CO	ZINC000168066387	644867748	/nfs/dbraw/zinc/86/77/48/644867748.db2.gz	ACQVANAHZYKMSZ-VIFPVBQESA-N	0	0	392.149	1.033	10	5		GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)C	ZINC000178929455	644929004	/nfs/dbraw/zinc/92/90/04/644929004.db2.gz	VUAQTELMZSYKBP-LLVKDONJSA-N	0	0	394.247	1.406	10	5		GDBERN
O=C(N[C@H]1CCOC[C@@H]1O)c1cc([N+](=O)[O-])ccc1I	ZINC000706718875	654834143	/nfs/dbraw/zinc/83/41/43/654834143.db2.gz	NCAMZVQSNNIDFJ-QWRGUYRKSA-N	0	0	392.149	1.079	10	5		GDBERN
O=C(c1ccc([N+](=O)[O-])cc1Br)N1CC[C@H](N2CCOCC2)C1	ZINC000172742725	530616791	/nfs/dbraw/zinc/61/67/91/530616791.db2.gz	REEAHAFDCACYOV-LBPRGKRZSA-N	0	0	384.230	1.904	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC[C@@H](N3CCOCC3)C2)c1	ZINC000180030951	530755802	/nfs/dbraw/zinc/75/58/02/530755802.db2.gz	KWOIWHPLVIJLQB-GFCCVEGCSA-N	0	0	389.861	1.652	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](Cn2cncn2)C1	ZINC000180972403	530775063	/nfs/dbraw/zinc/77/50/63/530775063.db2.gz	KTKHACKWQXQDBD-LLVKDONJSA-N	0	0	385.833	1.941	10	5		GDBERN
Cc1nc(C)n(C[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)C2)n1	ZINC000116899710	530909857	/nfs/dbraw/zinc/90/98/57/530909857.db2.gz	ASLFYVFUKFNLDK-LBPRGKRZSA-N	0	0	385.471	1.966	10	5		GDBERN
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000119982505	530934065	/nfs/dbraw/zinc/93/40/65/530934065.db2.gz	JYRVLAPSMOZKDF-LBPRGKRZSA-N	0	0	387.845	1.888	10	5		GDBERN
CN(C)c1noc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)n1	ZINC000193982217	530997009	/nfs/dbraw/zinc/99/70/09/530997009.db2.gz	CKFZCHDVNFBUGG-UHFFFAOYSA-N	0	0	387.443	1.674	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)NCC(C)(C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000132697616	531083592	/nfs/dbraw/zinc/08/35/92/531083592.db2.gz	LAROXZMCUFOWCW-UHFFFAOYSA-N	0	0	375.422	1.431	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1	ZINC000247312097	206132433	/nfs/dbraw/zinc/13/24/33/206132433.db2.gz	ISZQEKQIBZZACU-JSRQGNBESA-N	0	0	381.381	1.496	10	5		GDBERN
CC(=O)O[C@@H]1CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253492952	206149266	/nfs/dbraw/zinc/14/92/66/206149266.db2.gz	RSBQRDKQQIICFV-LTIDMASMSA-N	0	0	397.336	1.125	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@H]1CCC[C@@H](O)C1	ZINC000038106252	644321936	/nfs/dbraw/zinc/32/19/36/644321936.db2.gz	QBWOGLFFPOVOAR-VHSXEESVSA-N	0	0	379.232	1.939	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCC[C@H](O)C1	ZINC000038106249	644322013	/nfs/dbraw/zinc/32/20/13/644322013.db2.gz	QBWOGLFFPOVOAR-ZJUUUORDSA-N	0	0	379.232	1.939	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)CC1	ZINC000180302014	530764071	/nfs/dbraw/zinc/76/40/71/530764071.db2.gz	WNLHZXSQQIQGKQ-LBPRGKRZSA-N	0	0	375.422	1.120	10	5		GDBERN
CCOCCN1CCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C[C@@H]1CC	ZINC000129171815	531048179	/nfs/dbraw/zinc/04/81/79/531048179.db2.gz	FWPZJJQGGJUHFU-LBPRGKRZSA-N	0	0	391.515	1.997	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1	ZINC000284942541	532008746	/nfs/dbraw/zinc/00/87/46/532008746.db2.gz	ILOPKSJUFTXRCJ-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
CC[S@](=O)[C@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1	ZINC000301526484	532035164	/nfs/dbraw/zinc/03/51/64/532035164.db2.gz	GEQDOUNQCRFUGE-MRTUKWCHSA-N	0	0	375.472	1.734	10	5		GDBERN
CC[S@](=O)[C@@H]1CCC[C@H](Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1	ZINC000301566418	532037089	/nfs/dbraw/zinc/03/70/89/532037089.db2.gz	QBAAFSWJPCNNRS-GSZVBELPSA-N	0	0	375.472	1.734	10	5		GDBERN
COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(N)=O)cc1[N+](=O)[O-]	ZINC000008397765	204275257	/nfs/dbraw/zinc/27/52/57/204275257.db2.gz	XQUIWHSINICZJU-UHFFFAOYSA-N	0	0	381.370	1.642	10	5		GDBERN
O=C(c1c(Cl)cccc1[N+](=O)[O-])N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000161706236	530562957	/nfs/dbraw/zinc/56/29/57/530562957.db2.gz	MQZJPRHSJHAQLZ-LLVKDONJSA-N	0	0	387.845	1.888	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1I)N1CCO[C@H](CO)C1	ZINC000167118056	530583617	/nfs/dbraw/zinc/58/36/17/530583617.db2.gz	VXQNSROHOXBBHI-VIFPVBQESA-N	0	0	392.149	1.033	10	5		GDBERN
Cc1nnc([C@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3Br)CCO2)[nH]1	ZINC000180576902	530768121	/nfs/dbraw/zinc/76/81/21/530768121.db2.gz	KUJRRVHRIKJCKC-LLVKDONJSA-N	0	0	396.201	1.998	10	5		GDBERN
Cc1cnn(C[C@H]2CN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CCO2)c1	ZINC000129184489	531048624	/nfs/dbraw/zinc/04/86/24/531048624.db2.gz	WAGDIMQOJHUYNV-LLVKDONJSA-N	0	0	386.455	1.470	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC[C@H]1CN(C2CC2)CCO1	ZINC000154925464	531191120	/nfs/dbraw/zinc/19/11/20/531191120.db2.gz	MROYNEDFUHVLHK-AWEZNQCLSA-N	0	0	398.257	1.879	10	5		GDBERN
Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	ZINC000040864454	205073810	/nfs/dbraw/zinc/07/38/10/205073810.db2.gz	CNUMXSBOHLAUJO-UHFFFAOYSA-N	0	0	380.338	1.711	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1coc(Br)c1	ZINC000130169329	644737942	/nfs/dbraw/zinc/73/79/42/644737942.db2.gz	ULLAGRONZCGNSV-YPMHNXCESA-N	0	0	385.170	1.775	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C[C@@H]1C	ZINC000246121074	645093354	/nfs/dbraw/zinc/09/33/54/645093354.db2.gz	LIKKSGMOWNMISA-LBPRGKRZSA-N	0	0	391.877	1.898	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)C[C@@H]1C	ZINC000246490046	645095555	/nfs/dbraw/zinc/09/55/55/645095555.db2.gz	PFIRPVQBXGKQNH-LBPRGKRZSA-N	0	0	391.877	1.898	10	5		GDBERN
O=C(Cc1ccc(Br)c([N+](=O)[O-])c1)N1CC[C@@H](n2ccnn2)C1	ZINC000911822478	660019160	/nfs/dbraw/zinc/01/91/60/660019160.db2.gz	LODCRJCCYQXTJT-LLVKDONJSA-N	0	0	380.202	1.965	10	5		GDBERN
O=[N+]([O-])c1ccc(CCS(=O)(=O)N2CCO[C@@H](c3nccs3)C2)cc1	ZINC000183657844	530818801	/nfs/dbraw/zinc/81/88/01/530818801.db2.gz	MZBSOXNBAHSBKX-CQSZACIVSA-N	0	0	383.451	1.997	10	5		GDBERN
CC(=O)NC1CN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1	ZINC000191479534	530949119	/nfs/dbraw/zinc/94/91/19/530949119.db2.gz	GMDJEJOPUTXARS-UHFFFAOYSA-N	0	0	389.149	1.160	10	5		GDBERN
Cn1ccnc1[C@H](O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CC1	ZINC000128618608	531042124	/nfs/dbraw/zinc/04/21/24/531042124.db2.gz	ABYIUPOVHVUXJV-CYBMUJFWSA-N	0	0	386.455	1.524	10	5		GDBERN
C[C@H]1CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CCS1	ZINC000264200991	531172586	/nfs/dbraw/zinc/17/25/86/531172586.db2.gz	IWAQBPZBFXWLCP-LBPRGKRZSA-N	0	0	387.483	1.557	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1CCOC	ZINC000117372346	644650323	/nfs/dbraw/zinc/65/03/23/644650323.db2.gz	WFFHWAKCUCXQRJ-CYBMUJFWSA-N	0	0	391.877	1.980	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CC[C@@H](N3CCOCC3)C2)cc1[N+](=O)[O-]	ZINC000176725918	530689088	/nfs/dbraw/zinc/68/90/88/530689088.db2.gz	ZOEJQBISZBFHOQ-GFCCVEGCSA-N	0	0	389.861	1.652	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1N1CCOCC1	ZINC000176997504	530695161	/nfs/dbraw/zinc/69/51/61/530695161.db2.gz	IJWOCLFJCGKDFB-RISCZKNCSA-N	0	0	389.861	1.589	10	5		GDBERN
Cn1cc([C@H]2CNCCN2C(=O)c2ccc([N+](=O)[O-])cc2Br)cn1	ZINC000181332682	530781340	/nfs/dbraw/zinc/78/13/40/530781340.db2.gz	LYQKXOIPQXBEHP-CQSZACIVSA-N	0	0	394.229	1.878	10	5		GDBERN
Cc1cc(C)n(C[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CCO2)n1	ZINC000111344995	530873444	/nfs/dbraw/zinc/87/34/44/530873444.db2.gz	KNYNMQQBIRNLSK-GFCCVEGCSA-N	0	0	386.455	1.559	10	5		GDBERN
Cc1cc(C)n(C[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CCO2)n1	ZINC000111344993	530873503	/nfs/dbraw/zinc/87/35/03/530873503.db2.gz	KNYNMQQBIRNLSK-LBPRGKRZSA-N	0	0	386.455	1.559	10	5		GDBERN
Cc1cc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)n[nH]1	ZINC000189173614	530909350	/nfs/dbraw/zinc/90/93/50/530909350.db2.gz	AMKPCNMMWMRSQJ-UHFFFAOYSA-N	0	0	385.833	1.791	10	5		GDBERN
CC(=O)NC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2Cl)C1	ZINC000191479156	530949399	/nfs/dbraw/zinc/94/93/99/530949399.db2.gz	VBAGYAPSSPWJQW-UHFFFAOYSA-N	0	0	376.594	1.971	10	5		GDBERN
O=[N+]([O-])c1ccc(CO)cc1NC1CCN(S(=O)(=O)C(F)(F)F)CC1	ZINC000302054998	532042754	/nfs/dbraw/zinc/04/27/54/532042754.db2.gz	QGJFHULUHGYTRU-UHFFFAOYSA-N	0	0	383.348	1.813	10	5		GDBERN
CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)C1	ZINC000129550279	644735526	/nfs/dbraw/zinc/73/55/26/644735526.db2.gz	APSROPTZGOGTCW-LLVKDONJSA-N	0	0	375.834	1.846	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1occc1Br	ZINC000130172917	644737967	/nfs/dbraw/zinc/73/79/67/644737967.db2.gz	YYTOSGQEBQJMRG-RYUDHWBXSA-N	0	0	385.170	1.775	10	5		GDBERN
CC(C)C(=O)NC[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000101924692	530826890	/nfs/dbraw/zinc/82/68/90/530826890.db2.gz	WQGINFBAPKOEJD-NSHDSACASA-N	0	0	375.472	1.829	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@@H]32)cc1[N+](=O)[O-]	ZINC000408028554	531212469	/nfs/dbraw/zinc/21/24/69/531212469.db2.gz	PSXVEIGCFGPLLO-LSDHHAIUSA-N	0	0	389.861	1.650	10	5		GDBERN
CC[C@@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1C[C@H](C)O	ZINC000271146236	531972875	/nfs/dbraw/zinc/97/28/75/531972875.db2.gz	HXKUAUZZSQERIG-WDEREUQCSA-N	0	0	377.488	1.341	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cn1	ZINC000180452045	644945623	/nfs/dbraw/zinc/94/56/23/644945623.db2.gz	GOEURVWFQRDFGZ-KGLIPLIRSA-N	0	0	396.197	1.577	10	5		GDBERN
O=C(c1ccc([N+](=O)[O-])cc1Br)N1CC[C@@H](N2CCOCC2)C1	ZINC000172742730	530617068	/nfs/dbraw/zinc/61/70/68/530617068.db2.gz	REEAHAFDCACYOV-GFCCVEGCSA-N	0	0	384.230	1.904	10	5		GDBERN
Cn1cc([C@H]2CNCCN2S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cn1	ZINC000181689346	530789375	/nfs/dbraw/zinc/78/93/75/530789375.db2.gz	OQVIEHFPTLDHFM-CYBMUJFWSA-N	0	0	385.833	1.317	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CC(NC(=O)C2CCC2)C1	ZINC000186183155	530852571	/nfs/dbraw/zinc/85/25/71/530852571.db2.gz	WGBKPQLINXCBSS-UHFFFAOYSA-N	0	0	387.845	1.846	10	5		GDBERN
O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000120076097	530935766	/nfs/dbraw/zinc/93/57/66/530935766.db2.gz	HLTAWTFMLLVMDH-CQSZACIVSA-N	0	0	387.845	1.888	10	5		GDBERN
CC[S@](=O)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1	ZINC000301526486	532034906	/nfs/dbraw/zinc/03/49/06/532034906.db2.gz	GEQDOUNQCRFUGE-YHBNFXLMSA-N	0	0	375.472	1.734	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)N1CC(NC(=O)C2CC2)C1	ZINC000189441227	530913070	/nfs/dbraw/zinc/91/30/70/530913070.db2.gz	SVEQDNVVQXQWHE-UHFFFAOYSA-N	0	0	382.214	1.637	10	5		GDBERN
Cc1cnn(CCNS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])c1	ZINC000117927717	530915453	/nfs/dbraw/zinc/91/54/53/530915453.db2.gz	WGODRWGLFZCQGY-UHFFFAOYSA-N	0	0	389.231	1.841	10	5		GDBERN
Cc1nnc([C@@H]2CN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)CCO2)[nH]1	ZINC000122677827	530975105	/nfs/dbraw/zinc/97/51/05/530975105.db2.gz	DKXUJNBSMFAQSX-LBPRGKRZSA-N	0	0	396.201	1.998	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1C[C@@H](C)O	ZINC000122706165	530975196	/nfs/dbraw/zinc/97/51/96/530975196.db2.gz	QZMAMQDLDUGILI-NEPJUHHUSA-N	0	0	375.422	1.200	10	5		GDBERN
O=C(N1CCCC1)[C@]1(O)CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1	ZINC000408034934	531213259	/nfs/dbraw/zinc/21/32/59/531213259.db2.gz	IOGDGJDQZCDMIC-HNNXBMFYSA-N	0	0	399.245	1.706	10	5		GDBERN
CN1CCO[C@H]2CN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])C[C@H]21	ZINC000301671154	532037599	/nfs/dbraw/zinc/03/75/99/532037599.db2.gz	QLBXGLXZSXOFBH-OLZOCXBDSA-N	0	0	377.369	1.110	10	5		GDBERN
CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1	ZINC000012733366	570977216	/nfs/dbraw/zinc/97/72/16/570977216.db2.gz	GBKXUTIJFNRQEC-UHFFFAOYSA-N	0	0	395.353	1.294	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC[C@@H](C)N1CCOCC1	ZINC000129524092	644734568	/nfs/dbraw/zinc/73/45/68/644734568.db2.gz	YWNVQCIOVAHYGW-LLVKDONJSA-N	0	0	377.850	1.556	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](Cn2cncn2)C1	ZINC000180977388	530775894	/nfs/dbraw/zinc/77/58/94/530775894.db2.gz	DHNRILPKMSNJQM-LLVKDONJSA-N	0	0	385.833	1.941	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)NCCN2CCOCC2(C)C)cc1[N+](=O)[O-]	ZINC000184386175	530827438	/nfs/dbraw/zinc/82/74/38/530827438.db2.gz	RZGITBMDPCUBIK-UHFFFAOYSA-N	0	0	375.422	1.431	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C	ZINC000117369055	644650755	/nfs/dbraw/zinc/65/07/55/644650755.db2.gz	GTFGDUQKHNDWRZ-LBPRGKRZSA-N	0	0	391.877	1.980	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CC[C@@H](N2CCOCC2)C1	ZINC000173998186	530640554	/nfs/dbraw/zinc/64/05/54/530640554.db2.gz	QKMDBZTYXRGCIE-LLVKDONJSA-N	0	0	375.834	1.343	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[C@H](N3CCOCC3)C2)c(Cl)c1	ZINC000173999831	530640925	/nfs/dbraw/zinc/64/09/25/530640925.db2.gz	ISSYDKUTFVRUKD-LBPRGKRZSA-N	0	0	375.834	1.343	10	5		GDBERN
C[C@@H](O)CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@@H]1C	ZINC000180575773	530767973	/nfs/dbraw/zinc/76/79/73/530767973.db2.gz	YNDSYCVPKBDGHA-WDEREUQCSA-N	0	0	386.246	1.884	10	5		GDBERN
NS(=O)(=O)c1ccc(N2C[C@@H](c3ccsc3)[C@H](CO)C2)c([N+](=O)[O-])c1	ZINC000186143425	530852671	/nfs/dbraw/zinc/85/26/71/530852671.db2.gz	COQSBAFABHHXRN-AAEUAGOBSA-N	0	0	383.451	1.516	10	5		GDBERN
CCc1nc2n(n1)C[C@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2	ZINC000114874712	530897491	/nfs/dbraw/zinc/89/74/91/530897491.db2.gz	RFPNOUCBUFHEDP-SNVBAGLBSA-N	0	0	385.833	1.695	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C	ZINC000117369974	530912662	/nfs/dbraw/zinc/91/26/62/530912662.db2.gz	AXHYWZKGDOIMJC-NSHDSACASA-N	0	0	377.850	1.589	10	5		GDBERN
Cc1cc(Br)c(NC(=O)C(=O)N2CCC[C@@H]2CO)cc1[N+](=O)[O-]	ZINC000121214929	530952032	/nfs/dbraw/zinc/95/20/32/530952032.db2.gz	RTLDWFLPJGPSPL-SECBINFHSA-N	0	0	386.202	1.588	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1C[C@@H](C)O	ZINC000122705992	530974786	/nfs/dbraw/zinc/97/47/86/530974786.db2.gz	QZMAMQDLDUGILI-VXGBXAGGSA-N	0	0	375.422	1.200	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246621429	531068786	/nfs/dbraw/zinc/06/87/86/531068786.db2.gz	XTQNCBOIZATXJD-BXUZGUMPSA-N	0	0	389.861	1.589	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@H]32)cc1[N+](=O)[O-]	ZINC000408028553	531212450	/nfs/dbraw/zinc/21/24/50/531212450.db2.gz	PSXVEIGCFGPLLO-HUUCEWRRSA-N	0	0	389.861	1.650	10	5		GDBERN
Cn1c2nc(Br)n(Cc3ccc([N+](=O)[O-])cc3)c2c(=O)n(C)c1=O	ZINC000001083730	206256931	/nfs/dbraw/zinc/25/69/31/206256931.db2.gz	IVNJVHCRNSNINV-UHFFFAOYSA-N	0	0	394.185	1.153	10	5		GDBERN
NC(=O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000328602112	645272253	/nfs/dbraw/zinc/27/22/53/645272253.db2.gz	AFWWMNWXYVNURL-MRVPVSSYSA-N	0	0	385.427	1.831	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)CC1	ZINC000182408472	530799339	/nfs/dbraw/zinc/79/93/39/530799339.db2.gz	NWVXEJXXUYKHQB-GFCCVEGCSA-N	0	0	391.877	1.634	10	5		GDBERN
C[C@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1C	ZINC000246089044	531063051	/nfs/dbraw/zinc/06/30/51/531063051.db2.gz	JNGREUWNXGAYIJ-MNOVXSKESA-N	0	0	377.850	1.324	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1N1CCOCC1	ZINC000246447797	531067440	/nfs/dbraw/zinc/06/74/40/531067440.db2.gz	IJWOCLFJCGKDFB-BXUZGUMPSA-N	0	0	389.861	1.589	10	5		GDBERN
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1nc(-c2cccs2)n[nH]1	ZINC000301574020	532036934	/nfs/dbraw/zinc/03/69/34/532036934.db2.gz	NCTQCBFPYSYNPR-UHFFFAOYSA-N	0	0	380.411	1.701	10	5		GDBERN
CCC1(CC)CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC[S@]1=O	ZINC000302214553	532047279	/nfs/dbraw/zinc/04/72/79/532047279.db2.gz	GOQBKUJEOKKZCD-HSZRJFAPSA-N	0	0	375.472	1.370	10	5		GDBERN
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](F)C[C@@H]2CO)c([N+](=O)[O-])c1	ZINC000370391585	645688136	/nfs/dbraw/zinc/68/81/36/645688136.db2.gz	RXKSVJUYIBJCSP-NWDGAFQWSA-N	0	0	375.422	1.534	10	5		GDBERN
C[C@@H](C(N)=O)N(C)C(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000711063671	654834895	/nfs/dbraw/zinc/83/48/95/654834895.db2.gz	ZZNLWXGZRTVTQX-LURJTMIESA-N	0	0	377.138	1.145	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2O)cc1Br	ZINC000158480095	530533281	/nfs/dbraw/zinc/53/32/81/530533281.db2.gz	PZPJLMZCTWYFIJ-CMPLNLGQSA-N	0	0	379.232	1.939	10	5		GDBERN
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000161694118	530562736	/nfs/dbraw/zinc/56/27/36/530562736.db2.gz	XSDWFHIDWZUIDC-GFCCVEGCSA-N	0	0	387.845	1.888	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CC[C@H](N2CCOCC2)C1	ZINC000174002190	530641484	/nfs/dbraw/zinc/64/14/84/530641484.db2.gz	OHKNZYRCBQDTKO-LBPRGKRZSA-N	0	0	375.834	1.343	10	5		GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)C	ZINC000179038580	530734275	/nfs/dbraw/zinc/73/42/75/530734275.db2.gz	IODMHGXCKJKJLB-LLVKDONJSA-N	0	0	383.348	1.663	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCO[C@H](Cn2cccn2)C1	ZINC000111360575	530874152	/nfs/dbraw/zinc/87/41/52/530874152.db2.gz	JTHMNDZYSVLDAB-GFCCVEGCSA-N	0	0	386.817	1.534	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1C	ZINC000117369032	530911633	/nfs/dbraw/zinc/91/16/33/530911633.db2.gz	MZXJBCNROBSWDR-LBPRGKRZSA-N	0	0	391.877	1.980	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@@H]1CC	ZINC000116899089	530909735	/nfs/dbraw/zinc/90/97/35/530909735.db2.gz	LEUPRDQPSYATHL-LBPRGKRZSA-N	0	0	377.488	1.778	10	5		GDBERN
Cn1cc(Br)cc1C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000130194338	531058442	/nfs/dbraw/zinc/05/84/42/531058442.db2.gz	OOAOCANBRWKIPR-GXTWGEPZSA-N	0	0	398.213	1.520	10	5		GDBERN
CC[C@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1C[C@H](C)O	ZINC000271146234	531972104	/nfs/dbraw/zinc/97/21/04/531972104.db2.gz	HXKUAUZZSQERIG-QWRGUYRKSA-N	0	0	377.488	1.341	10	5		GDBERN
Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C	ZINC000286175085	532135658	/nfs/dbraw/zinc/13/56/58/532135658.db2.gz	ICEIYQMRUANERO-OLZOCXBDSA-N	0	0	397.229	1.904	10	5		GDBERN
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000037983352	207244577	/nfs/dbraw/zinc/24/45/77/207244577.db2.gz	IPZOKCBIOGNRTM-MRVPVSSYSA-N	0	0	377.216	1.522	10	5		GDBERN
CC[N+]1([O-])CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000077271498	208037496	/nfs/dbraw/zinc/03/74/96/208037496.db2.gz	LLIKIPAUZJTRGB-SVZXGPMESA-N	0	0	385.486	1.298	10	5	in-vitro	GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)n1	ZINC000180452130	644945585	/nfs/dbraw/zinc/94/55/85/644945585.db2.gz	QWMJLGQUBCTEBU-GXTWGEPZSA-N	0	0	396.197	1.577	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1	ZINC000182408862	530799460	/nfs/dbraw/zinc/79/94/60/530799460.db2.gz	AOHGYCLFPZEHRR-GFCCVEGCSA-N	0	0	377.850	1.325	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC[C@H](C)N2CCOCC2)c1	ZINC000182525766	530800865	/nfs/dbraw/zinc/80/08/65/530800865.db2.gz	DLZXGNYQUGHIAG-NSHDSACASA-N	0	0	377.850	1.556	10	5		GDBERN
C[C@@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C	ZINC000122369551	530970564	/nfs/dbraw/zinc/97/05/64/530970564.db2.gz	JNGREUWNXGAYIJ-WDEREUQCSA-N	0	0	377.850	1.324	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)N[C@@H]1CCc2ncnn2C1	ZINC000154460434	531184259	/nfs/dbraw/zinc/18/42/59/531184259.db2.gz	URSRHBAZWZHFRP-SNVBAGLBSA-N	0	0	380.202	1.623	10	5		GDBERN
O=C(OCCn1cnc([N+](=O)[O-])n1)[C@H]1COc2ccc(Br)cc21	ZINC000131768265	644747515	/nfs/dbraw/zinc/74/75/15/644747515.db2.gz	FCCMCXKCPFUDGM-JTQLQIEISA-N	0	0	383.158	1.668	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@@H](N3CCOCC3)C2)cc1[N+](=O)[O-]	ZINC000173645763	530634086	/nfs/dbraw/zinc/63/40/86/530634086.db2.gz	LUCJNGGKUSPNFB-GFCCVEGCSA-N	0	0	389.861	1.652	10	5		GDBERN
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](c2ccsc2)[C@H](CO)C1	ZINC000186141433	530852276	/nfs/dbraw/zinc/85/22/76/530852276.db2.gz	ZEQYJSXMFCLYCQ-AAEUAGOBSA-N	0	0	383.451	1.516	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1CCOC	ZINC000117372102	530912906	/nfs/dbraw/zinc/91/29/06/530912906.db2.gz	LGLSLNJZLGUFPJ-LBPRGKRZSA-N	0	0	375.422	1.465	10	5		GDBERN
Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCCN(C)[C@@H]2C1	ZINC000408006164	531210875	/nfs/dbraw/zinc/21/08/75/531210875.db2.gz	WKDVCMSHVDLHAF-ZIAGYGMSSA-N	0	0	384.230	1.821	10	5		GDBERN
O=[N+]([O-])c1cnc(NCCCN2CCS(=O)(=O)CC2)c(Br)c1	ZINC000301990077	532042649	/nfs/dbraw/zinc/04/26/49/532042649.db2.gz	FJNFYHWVLNKAQY-UHFFFAOYSA-N	0	0	393.263	1.285	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS(=O)(=O)[C@@H](C)[C@@H]2C)cc1[N+](=O)[O-]	ZINC000274885867	532239185	/nfs/dbraw/zinc/23/91/85/532239185.db2.gz	QEZWFZDWECBUON-UWVGGRQHSA-N	0	0	380.419	1.238	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1	ZINC000120174153	644668050	/nfs/dbraw/zinc/66/80/50/644668050.db2.gz	COZSLIFIHDKTBM-GWCFXTLKSA-N	0	0	385.170	1.775	10	5		GDBERN
Cc1cnn(CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1	ZINC000173168963	644888965	/nfs/dbraw/zinc/88/89/65/644888965.db2.gz	PBEBAFFOJAQTCY-UHFFFAOYSA-N	0	0	389.231	1.841	10	5		GDBERN
O=C1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1c1cccs1	ZINC000184335943	530827454	/nfs/dbraw/zinc/82/74/54/530827454.db2.gz	ZYSHVAWYGDUTMU-UHFFFAOYSA-N	0	0	385.398	1.833	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CN(C3CC3)CCO2)c(Cl)c1	ZINC000123663688	530985944	/nfs/dbraw/zinc/98/59/44/530985944.db2.gz	QJJOFHDOQUTRMA-GFCCVEGCSA-N	0	0	375.834	1.390	10	5		GDBERN
C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCS(=O)(=O)C[C@H](C)C1	ZINC000249292603	531085334	/nfs/dbraw/zinc/08/53/34/531085334.db2.gz	JLKZQPFHLNQEJT-GHMZBOCLSA-N	0	0	389.861	1.942	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c(Br)c1	ZINC000269484009	531677363	/nfs/dbraw/zinc/67/73/63/531677363.db2.gz	PWKVFWHTWJEKOG-LLVKDONJSA-N	0	0	390.259	1.826	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@H]3[C@H](O)[C@@H]2O)cc1	ZINC000044021677	570229217	/nfs/dbraw/zinc/22/92/17/570229217.db2.gz	ISZQEKQIBZZACU-NQNKBUKLSA-N	0	0	381.381	1.496	10	5	in-vitro	GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1	ZINC000120107218	644667028	/nfs/dbraw/zinc/66/70/28/644667028.db2.gz	JWBVJDQVJMUWED-KGLIPLIRSA-N	0	0	396.197	1.577	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccncc1Br	ZINC000180469600	644946306	/nfs/dbraw/zinc/94/63/06/644946306.db2.gz	ZMYXBCYILFYULE-UONOGXRCSA-N	0	0	396.197	1.577	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176992365	530695272	/nfs/dbraw/zinc/69/52/72/530695272.db2.gz	XJYNMJJNOHXCCK-RISCZKNCSA-N	0	0	389.861	1.589	10	5		GDBERN
O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CC[C@H](N2CCOCC2)C1	ZINC000154034739	531176687	/nfs/dbraw/zinc/17/66/87/531176687.db2.gz	BVKOQCNXIOACMI-ZDUSSCGKSA-N	0	0	384.230	1.904	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])C[C@@H]21	ZINC000284805125	531992869	/nfs/dbraw/zinc/99/28/69/531992869.db2.gz	ZASLANGWJSTGJS-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)cc1[N+](=O)[O-]	ZINC000284758483	531988380	/nfs/dbraw/zinc/98/83/80/531988380.db2.gz	UYXGAZSIQBLCHR-LSDHHAIUSA-N	0	0	389.861	1.650	10	5		GDBERN
CS(=O)(=O)c1cccc(N[C@@H]2CC(=O)N(CC(F)(F)F)C2)c1[N+](=O)[O-]	ZINC000301887649	532041113	/nfs/dbraw/zinc/04/11/13/532041113.db2.gz	MUWTZLUWZNDADZ-MRVPVSSYSA-N	0	0	381.332	1.573	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@H]1CCC[C@H](O)C1	ZINC000038106250	644322054	/nfs/dbraw/zinc/32/20/54/644322054.db2.gz	QBWOGLFFPOVOAR-UWVGGRQHSA-N	0	0	379.232	1.939	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1CCOC	ZINC000117372349	644650732	/nfs/dbraw/zinc/65/07/32/644650732.db2.gz	WFFHWAKCUCXQRJ-ZDUSSCGKSA-N	0	0	391.877	1.980	10	5		GDBERN
C[N@@H+](CC(=O)[O-])C[C@@H]1CN(c2cc(Br)ccc2[N+](=O)[O-])CCO1	ZINC000262103808	645122861	/nfs/dbraw/zinc/12/28/61/645122861.db2.gz	JCYHALIRVWTILK-LLVKDONJSA-N	0	0	388.218	1.579	10	5		GDBERN
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](F)C[C@H]2CO)c([N+](=O)[O-])c1	ZINC000370391584	645688243	/nfs/dbraw/zinc/68/82/43/645688243.db2.gz	RXKSVJUYIBJCSP-NEPJUHHUSA-N	0	0	375.422	1.534	10	5		GDBERN
O=[N+]([O-])c1ccccc1CCS(=O)(=O)N1CCO[C@H](c2nccs2)C1	ZINC000162537699	530568729	/nfs/dbraw/zinc/56/87/29/530568729.db2.gz	PWKWSFHNZSQBHZ-AWEZNQCLSA-N	0	0	383.451	1.997	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCO[C@H](Cn2cccn2)C1	ZINC000111360108	530874383	/nfs/dbraw/zinc/87/43/83/530874383.db2.gz	VPFHWQNRGGDQFX-LLVKDONJSA-N	0	0	386.817	1.534	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@@H]32)cc1[N+](=O)[O-]	ZINC000408028552	531212194	/nfs/dbraw/zinc/21/21/94/531212194.db2.gz	PSXVEIGCFGPLLO-GJZGRUSLSA-N	0	0	389.861	1.650	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2C[C@@H]3[C@H](C2)OCCN3C)cc1[N+](=O)[O-]	ZINC000408285265	531230624	/nfs/dbraw/zinc/23/06/24/531230624.db2.gz	FXALCVWBKKVBBE-KGLIPLIRSA-N	0	0	375.834	1.260	10	5		GDBERN
C[C@H]1CN(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)CCO1	ZINC000066333600	530761122	/nfs/dbraw/zinc/76/11/22/530761122.db2.gz	PERGSVMMIHUSDW-NSHDSACASA-N	0	0	375.472	1.530	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC(NC(=O)C3CCC3)C2)cc1[N+](=O)[O-]	ZINC000186186554	530852907	/nfs/dbraw/zinc/85/29/07/530852907.db2.gz	VUJXMYPTJHIXAR-UHFFFAOYSA-N	0	0	387.845	1.846	10	5		GDBERN
C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCS(=O)(=O)C[C@@H](C)C1	ZINC000249292606	531085680	/nfs/dbraw/zinc/08/56/80/531085680.db2.gz	JLKZQPFHLNQEJT-WDEREUQCSA-N	0	0	389.861	1.942	10	5		GDBERN
Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1	ZINC000365644799	531668655	/nfs/dbraw/zinc/66/86/55/531668655.db2.gz	WKDVCMSHVDLHAF-UONOGXRCSA-N	0	0	384.230	1.821	10	5		GDBERN
Cn1ncc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(Br)c1=O	ZINC000301257810	532029444	/nfs/dbraw/zinc/02/94/44/532029444.db2.gz	ULSNZLOMMUVWOS-UHFFFAOYSA-N	0	0	395.217	1.173	10	5		GDBERN
O=C(OCCn1cnc([N+](=O)[O-])n1)[C@@H]1COc2ccc(Br)cc21	ZINC000131768049	644747569	/nfs/dbraw/zinc/74/75/69/644747569.db2.gz	FCCMCXKCPFUDGM-SNVBAGLBSA-N	0	0	383.158	1.668	10	5		GDBERN
CC(=O)N[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C1	ZINC000176672941	644911817	/nfs/dbraw/zinc/91/18/17/644911817.db2.gz	WYNVLABMWZACRF-NSHDSACASA-N	0	0	375.834	1.846	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)n1	ZINC000180452168	644945510	/nfs/dbraw/zinc/94/55/10/644945510.db2.gz	QWMJLGQUBCTEBU-JSGCOSHPSA-N	0	0	396.197	1.577	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccncc1Br	ZINC000180469580	644946411	/nfs/dbraw/zinc/94/64/11/644946411.db2.gz	ZMYXBCYILFYULE-KBPBESRZSA-N	0	0	396.197	1.577	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1C[C@H](C)O	ZINC000246321315	645095283	/nfs/dbraw/zinc/09/52/83/645095283.db2.gz	YSGGBTDQGZQCBC-NWDGAFQWSA-N	0	0	375.422	1.200	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)N1CC[C@@H](N2CCOCC2)C1	ZINC000120883457	530946933	/nfs/dbraw/zinc/94/69/33/530946933.db2.gz	ANDSWCVSOIQNFR-CQSZACIVSA-N	0	0	398.257	1.833	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1	ZINC000246203226	531065211	/nfs/dbraw/zinc/06/52/11/531065211.db2.gz	QKGCPKDTBKESNG-NWDGAFQWSA-N	0	0	391.877	1.632	10	5		GDBERN
CCOCCN1CCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C[C@H]1C	ZINC000245553469	531058462	/nfs/dbraw/zinc/05/84/62/531058462.db2.gz	FLJNFCTVTZYASF-LLVKDONJSA-N	0	0	377.488	1.607	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS[C@H]3COCC[C@H]32)cc1[N+](=O)[O-]	ZINC000274841267	532237216	/nfs/dbraw/zinc/23/72/16/532237216.db2.gz	FKOFBEUIKPLMEJ-OCCSQVGLSA-N	0	0	376.431	1.937	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1coc(Br)c1	ZINC000130169933	644738049	/nfs/dbraw/zinc/73/80/49/644738049.db2.gz	ULLAGRONZCGNSV-WCQYABFASA-N	0	0	385.170	1.775	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)n1	ZINC000180452186	644945486	/nfs/dbraw/zinc/94/54/86/644945486.db2.gz	QWMJLGQUBCTEBU-OCCSQVGLSA-N	0	0	396.197	1.577	10	5		GDBERN
O=C(N[C@@H]1CCOC[C@@H]1O)c1cc([N+](=O)[O-])ccc1I	ZINC000706718873	654833836	/nfs/dbraw/zinc/83/38/36/654833836.db2.gz	NCAMZVQSNNIDFJ-MNOVXSKESA-N	0	0	392.149	1.079	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176992379	530695405	/nfs/dbraw/zinc/69/54/05/530695405.db2.gz	XJYNMJJNOHXCCK-FZMZJTMJSA-N	0	0	389.861	1.589	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC[C@H]1CN2CCN1CC2	ZINC000178630023	530724555	/nfs/dbraw/zinc/72/45/55/530724555.db2.gz	CTSSWDISVSITQX-ZDUSSCGKSA-N	0	0	383.246	1.016	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2Cl)CC1	ZINC000180303645	530764027	/nfs/dbraw/zinc/76/40/27/530764027.db2.gz	JDFJGFCQNLOCOK-LBPRGKRZSA-N	0	0	391.877	1.634	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCO[C@@H](Cn2cccn2)C1	ZINC000111360110	530874436	/nfs/dbraw/zinc/87/44/36/530874436.db2.gz	VPFHWQNRGGDQFX-NSHDSACASA-N	0	0	386.817	1.534	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCCC[C@]2(C)C(N)=O)cc1[N+](=O)[O-]	ZINC000186619682	530858920	/nfs/dbraw/zinc/85/89/20/530858920.db2.gz	FSAVIWVHWDIINM-CQSZACIVSA-N	0	0	375.834	1.975	10	5		GDBERN
Cc1cnn(CCNS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])c1	ZINC000117927182	530915320	/nfs/dbraw/zinc/91/53/20/530915320.db2.gz	VFMWOMLPZBFUJU-UHFFFAOYSA-N	0	0	389.231	1.841	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CC[C@@H](N2CCOCC2)C1	ZINC000125481773	531006775	/nfs/dbraw/zinc/00/67/75/531006775.db2.gz	BNGHLSDNUCCITC-GFCCVEGCSA-N	0	0	389.861	1.652	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2C[C@H]3OCCN(C)[C@H]3C2)cc1[N+](=O)[O-]	ZINC000128797250	531044333	/nfs/dbraw/zinc/04/43/33/531044333.db2.gz	FXALCVWBKKVBBE-UONOGXRCSA-N	0	0	375.834	1.260	10	5		GDBERN
O=C(N1CCCC1)[C@@]1(O)CCCN(c2ncc([N+](=O)[O-])cc2Br)C1	ZINC000408034913	531213577	/nfs/dbraw/zinc/21/35/77/531213577.db2.gz	IEYHROKDDLKRDM-OAHLLOKOSA-N	0	0	399.245	1.706	10	5		GDBERN
CC[S@](=O)[C@@H]1CCC[C@@H](Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1	ZINC000301566420	532036596	/nfs/dbraw/zinc/03/65/96/532036596.db2.gz	QBAAFSWJPCNNRS-PPYFDQSRSA-N	0	0	375.472	1.734	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](O)[C@@H]2O)cc1	ZINC000095921656	208239559	/nfs/dbraw/zinc/23/95/59/208239559.db2.gz	BGBDVEKOBCWPHZ-NYLIBXOJSA-N	0	0	389.360	1.535	10	5		GDBERN
Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nn1c(C)nc2ccccc2c1=O	ZINC000005205900	570507713	/nfs/dbraw/zinc/50/77/13/570507713.db2.gz	BSRUGBZYVVEFAF-UHFFFAOYSA-N	0	0	376.760	1.542	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CC[C@H](CCO)C1	ZINC000122863676	644691239	/nfs/dbraw/zinc/69/12/39/644691239.db2.gz	FBQMFWBZRRMSOK-SECBINFHSA-N	0	0	379.232	1.750	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)CC1	ZINC000180302035	530763612	/nfs/dbraw/zinc/76/36/12/530763612.db2.gz	WNLHZXSQQIQGKQ-GFCCVEGCSA-N	0	0	375.422	1.120	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)CC1	ZINC000182408588	530799108	/nfs/dbraw/zinc/79/91/08/530799108.db2.gz	WFLZWTCTRVMTMT-LBPRGKRZSA-N	0	0	391.877	1.634	10	5		GDBERN
O=C(NC[C@H]1CN(C2CC2)CCO1)c1cccc([N+](=O)[O-])c1Br	ZINC000184785500	530831410	/nfs/dbraw/zinc/83/14/10/530831410.db2.gz	HVSAMMPCVJOFPU-NSHDSACASA-N	0	0	384.230	1.950	10	5		GDBERN
Cc1noc(CCNS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])n1	ZINC000103158394	530833521	/nfs/dbraw/zinc/83/35/21/530833521.db2.gz	PDYDUKCNOQMSJS-UHFFFAOYSA-N	0	0	391.203	1.570	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H](Cn3cccn3)C2)c(Cl)c1	ZINC000111359824	530874308	/nfs/dbraw/zinc/87/43/08/530874308.db2.gz	BOIWHAQICYJWJM-GFCCVEGCSA-N	0	0	386.817	1.534	10	5		GDBERN
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1C[C@@H](c2ccsc2)[C@H](CO)C1	ZINC000186141614	530852707	/nfs/dbraw/zinc/85/27/07/530852707.db2.gz	WVVVXYJMFYORBH-AAEUAGOBSA-N	0	0	383.451	1.516	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCCC[C@@]2(C)C(N)=O)c1	ZINC000186608126	530859144	/nfs/dbraw/zinc/85/91/44/530859144.db2.gz	XAMCPYIADKSCGS-AWEZNQCLSA-N	0	0	375.834	1.975	10	5		GDBERN
CN([C@H]1CCCN(c2cccnn2)C1)S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000128409003	531040900	/nfs/dbraw/zinc/04/09/00/531040900.db2.gz	LPZCRWIGZVWUCD-NSHDSACASA-N	0	0	383.455	1.736	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)C[C@H]21	ZINC000284091566	531928929	/nfs/dbraw/zinc/92/89/29/531928929.db2.gz	ARWSWVNDJFKBGG-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]21	ZINC000284091581	531929347	/nfs/dbraw/zinc/92/93/47/531929347.db2.gz	ARWSWVNDJFKBGG-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1ccc(S(=O)(=O)NCCNC(=O)Nc2cccnc2)cc1[N+](=O)[O-]	ZINC000020407202	207191002	/nfs/dbraw/zinc/19/10/02/207191002.db2.gz	HCLFDSKCCLLOJD-UHFFFAOYSA-N	0	0	379.398	1.398	10	5		GDBERN
CC[N@H+](CC(=O)[O-])C1CC(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1	ZINC000262456819	645131366	/nfs/dbraw/zinc/13/13/66/645131366.db2.gz	IGMWZENDFRQKJV-UHFFFAOYSA-N	0	0	391.833	1.464	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1I)N1CCO[C@@H](CO)C1	ZINC000167118174	530583646	/nfs/dbraw/zinc/58/36/46/530583646.db2.gz	VXQNSROHOXBBHI-SECBINFHSA-N	0	0	392.149	1.033	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@H](N3CCOCC3)C2)cc1[N+](=O)[O-]	ZINC000173645746	530634002	/nfs/dbraw/zinc/63/40/02/530634002.db2.gz	LUCJNGGKUSPNFB-LBPRGKRZSA-N	0	0	389.861	1.652	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CC[C@H](N2CCOCC2)C1	ZINC000174001400	530641595	/nfs/dbraw/zinc/64/15/95/530641595.db2.gz	PYFOHLYAAAVKOK-LBPRGKRZSA-N	0	0	375.834	1.343	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1	ZINC000182403337	530798641	/nfs/dbraw/zinc/79/86/41/530798641.db2.gz	DPBLIENERMFWKM-GFCCVEGCSA-N	0	0	375.422	1.120	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1	ZINC000182408845	530799379	/nfs/dbraw/zinc/79/93/79/530799379.db2.gz	AOHGYCLFPZEHRR-LBPRGKRZSA-N	0	0	377.850	1.325	10	5		GDBERN
O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000120075921	530935662	/nfs/dbraw/zinc/93/56/62/530935662.db2.gz	HLTAWTFMLLVMDH-AWEZNQCLSA-N	0	0	387.845	1.888	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC[C@H]1CN(C2CC2)CCO1	ZINC000123617965	530985412	/nfs/dbraw/zinc/98/54/12/530985412.db2.gz	GQBNMSGJRCKMLM-LBPRGKRZSA-N	0	0	375.834	1.390	10	5		GDBERN
CC[C@@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1CCOC	ZINC000129169975	531048187	/nfs/dbraw/zinc/04/81/87/531048187.db2.gz	OMNZAPBNBRBFHS-LLVKDONJSA-N	0	0	377.488	1.607	10	5		GDBERN
Cn1cc(Br)cc1C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000130194786	531058281	/nfs/dbraw/zinc/05/82/81/531058281.db2.gz	OOAOCANBRWKIPR-JSGCOSHPSA-N	0	0	398.213	1.520	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1	ZINC000408027006	531212408	/nfs/dbraw/zinc/21/24/08/531212408.db2.gz	IEWYUOSJUDEAHG-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
CCC1(CC)CN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC[S@]1=O	ZINC000302229861	532046279	/nfs/dbraw/zinc/04/62/79/532046279.db2.gz	WIIHJACNKDTPTL-HSZRJFAPSA-N	0	0	375.472	1.370	10	5		GDBERN
Nc1cc(=O)[nH]c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)n1	ZINC000020494199	207198722	/nfs/dbraw/zinc/19/87/22/207198722.db2.gz	SGTHRWREFAXPNY-UHFFFAOYSA-N	0	0	378.395	1.601	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@@H]3[C@@H](O)[C@H]2O)cc1	ZINC000247312085	209027617	/nfs/dbraw/zinc/02/76/17/209027617.db2.gz	ISZQEKQIBZZACU-BPKGMFCQSA-N	0	0	381.381	1.496	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccncc1Br	ZINC000180469546	644946295	/nfs/dbraw/zinc/94/62/95/644946295.db2.gz	ZMYXBCYILFYULE-KGLIPLIRSA-N	0	0	396.197	1.577	10	5		GDBERN
CC[N@+]1([O-])CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000575436533	717184302	/nfs/dbraw/zinc/18/43/02/717184302.db2.gz	KCTVEOXFQSVRDI-ODXCJYRJSA-O	0	0	386.494	1.189	10	5		GDBERN
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000161694025	530563382	/nfs/dbraw/zinc/56/33/82/530563382.db2.gz	XSDWFHIDWZUIDC-LBPRGKRZSA-N	0	0	387.845	1.888	10	5		GDBERN
Cn1cc([C@H]2CNCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1	ZINC000181691046	530789344	/nfs/dbraw/zinc/78/93/44/530789344.db2.gz	KAUQHONXZSQLLS-CYBMUJFWSA-N	0	0	385.833	1.317	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1=O	ZINC000188219610	530889268	/nfs/dbraw/zinc/88/92/68/530889268.db2.gz	RWWPQVBFKJINIS-UHFFFAOYSA-N	0	0	392.231	1.210	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CC1=O	ZINC000188230693	530889620	/nfs/dbraw/zinc/88/96/20/530889620.db2.gz	HHWJVPWYBKUWSW-UHFFFAOYSA-N	0	0	392.231	1.210	10	5		GDBERN
C[C@H](O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C	ZINC000246089049	531062841	/nfs/dbraw/zinc/06/28/41/531062841.db2.gz	JNGREUWNXGAYIJ-QWRGUYRKSA-N	0	0	377.850	1.324	10	5		GDBERN
CN1CCO[C@H]2CN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])C[C@@H]21	ZINC000153177181	531163801	/nfs/dbraw/zinc/16/38/01/531163801.db2.gz	QLBXGLXZSXOFBH-STQMWFEESA-N	0	0	377.369	1.110	10	5		GDBERN
O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CC[C@@H](N2CCOCC2)C1	ZINC000154034856	531176254	/nfs/dbraw/zinc/17/62/54/531176254.db2.gz	BVKOQCNXIOACMI-CYBMUJFWSA-N	0	0	384.230	1.904	10	5		GDBERN
C[N@@H+](CC(=O)[O-])C[C@H]1CN(c2cc(Br)ccc2[N+](=O)[O-])CCO1	ZINC000262103809	645123123	/nfs/dbraw/zinc/12/31/23/645123123.db2.gz	JCYHALIRVWTILK-NSHDSACASA-N	0	0	388.218	1.579	10	5		GDBERN
CC[N@@+]1([O-])CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000575436527	717184275	/nfs/dbraw/zinc/18/42/75/717184275.db2.gz	KCTVEOXFQSVRDI-FKIZINRSSA-O	0	0	386.494	1.189	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176989859	530695552	/nfs/dbraw/zinc/69/55/52/530695552.db2.gz	VYIPDBPAYJREBJ-RISCZKNCSA-N	0	0	389.861	1.589	10	5		GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(C)C	ZINC000178925981	530730898	/nfs/dbraw/zinc/73/08/98/530730898.db2.gz	PDDMXZJPSTVGLB-LLVKDONJSA-N	0	0	394.247	1.406	10	5		GDBERN
CC[C@H](O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)CC1	ZINC000182408453	530799246	/nfs/dbraw/zinc/79/92/46/530799246.db2.gz	NWVXEJXXUYKHQB-LBPRGKRZSA-N	0	0	391.877	1.634	10	5		GDBERN
Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1	ZINC000182968435	530807637	/nfs/dbraw/zinc/80/76/37/530807637.db2.gz	YUXAORYHXLELOS-VXGBXAGGSA-N	0	0	375.422	1.118	10	5		GDBERN
Cc1cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n[nH]1	ZINC000189174068	530908922	/nfs/dbraw/zinc/90/89/22/530908922.db2.gz	KOTNEROUKWPVGC-UHFFFAOYSA-N	0	0	385.833	1.791	10	5		GDBERN
CCc1nc2n(n1)C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2	ZINC000114874714	530897746	/nfs/dbraw/zinc/89/77/46/530897746.db2.gz	RFPNOUCBUFHEDP-JTQLQIEISA-N	0	0	385.833	1.695	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000117368779	530911999	/nfs/dbraw/zinc/91/19/99/530911999.db2.gz	UXMNIRXEGRNCBZ-LBPRGKRZSA-N	0	0	391.877	1.980	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000119979708	530934612	/nfs/dbraw/zinc/93/46/12/530934612.db2.gz	LGOUCZDTPRPLRD-GFCCVEGCSA-N	0	0	387.845	1.888	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC[C@@H]1CN(C2CC2)CCO1	ZINC000154925356	531191495	/nfs/dbraw/zinc/19/14/95/531191495.db2.gz	MROYNEDFUHVLHK-CQSZACIVSA-N	0	0	398.257	1.879	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCC(C)(C)S(=O)(=O)CC2)cc1[N+](=O)[O-]	ZINC000278931225	531402530	/nfs/dbraw/zinc/40/25/30/531402530.db2.gz	WIDWQQROQSEHIW-UHFFFAOYSA-N	0	0	394.446	1.630	10	5		GDBERN
CC[S@](=O)[C@H]1CCC[C@@H](Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1	ZINC000301566424	532037182	/nfs/dbraw/zinc/03/71/82/532037182.db2.gz	QBAAFSWJPCNNRS-VVVJIGTPSA-N	0	0	375.472	1.734	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc1	ZINC000077311789	208038658	/nfs/dbraw/zinc/03/86/58/208038658.db2.gz	BGBDVEKOBCWPHZ-VEAXJEOVSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CC[C@@H](CCO)C1	ZINC000122863898	644690872	/nfs/dbraw/zinc/69/08/72/644690872.db2.gz	FBQMFWBZRRMSOK-VIFPVBQESA-N	0	0	379.232	1.750	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CC1=O	ZINC000188225788	530889308	/nfs/dbraw/zinc/88/93/08/530889308.db2.gz	XWGGHOZHXVJMMH-UHFFFAOYSA-N	0	0	392.231	1.210	10	5		GDBERN
CCc1nc2n(n1)C[C@H](NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])CC2	ZINC000114874640	530897456	/nfs/dbraw/zinc/89/74/56/530897456.db2.gz	FRTHKXFGYWXAAP-SECBINFHSA-N	0	0	385.833	1.695	10	5		GDBERN
O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000119189103	530923513	/nfs/dbraw/zinc/92/35/13/530923513.db2.gz	CCFLKCNTKBDKBM-LBPRGKRZSA-N	0	0	387.845	1.888	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS[C@@H]3COCC[C@@H]32)cc1[N+](=O)[O-]	ZINC000274841260	532237208	/nfs/dbraw/zinc/23/72/08/532237208.db2.gz	FKOFBEUIKPLMEJ-GXTWGEPZSA-N	0	0	376.431	1.937	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc1	ZINC000077311787	208039073	/nfs/dbraw/zinc/03/90/73/208039073.db2.gz	BGBDVEKOBCWPHZ-MGYGNFHQSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1	ZINC000005570140	570646591	/nfs/dbraw/zinc/64/65/91/570646591.db2.gz	IRYQITIAIMEIGH-UHFFFAOYSA-N	0	0	382.394	1.362	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C[C@H]1C	ZINC000176718838	644912351	/nfs/dbraw/zinc/91/23/51/644912351.db2.gz	LIKKSGMOWNMISA-GFCCVEGCSA-N	0	0	391.877	1.898	10	5		GDBERN
COC(=O)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000040445985	530619393	/nfs/dbraw/zinc/61/93/93/530619393.db2.gz	NPEPKOFATRMBDF-UHFFFAOYSA-N	0	0	381.204	1.589	10	5		GDBERN
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCNC(=O)C[C@H]1C(F)(F)F	ZINC000180721121	530770662	/nfs/dbraw/zinc/77/06/62/530770662.db2.gz	SMPFQPYOFDSQTO-NSHDSACASA-N	0	0	381.332	1.345	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCO[C@@H](c3nccs3)C2)cc1	ZINC000182229574	530796415	/nfs/dbraw/zinc/79/64/15/530796415.db2.gz	SVLREJJAUBJAJM-CQSZACIVSA-N	0	0	383.451	1.899	10	5		GDBERN
CC(C)C(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000101924695	530827063	/nfs/dbraw/zinc/82/70/63/530827063.db2.gz	WQGINFBAPKOEJD-LLVKDONJSA-N	0	0	375.472	1.829	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1	ZINC000246203236	531065074	/nfs/dbraw/zinc/06/50/74/531065074.db2.gz	QKGCPKDTBKESNG-RYUDHWBXSA-N	0	0	391.877	1.632	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246621438	531068974	/nfs/dbraw/zinc/06/89/74/531068974.db2.gz	XTQNCBOIZATXJD-SMDDNHRTSA-N	0	0	389.861	1.589	10	5		GDBERN
CN1CCO[C@@H]2CCN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)C[C@@H]21	ZINC000284203849	531940007	/nfs/dbraw/zinc/94/00/07/531940007.db2.gz	UBLYTKMFRQRXJY-UONOGXRCSA-N	0	0	384.230	1.902	10	5		GDBERN
CC[S@](=O)[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1	ZINC000301526477	532035666	/nfs/dbraw/zinc/03/56/66/532035666.db2.gz	GEQDOUNQCRFUGE-FNIMQGLVSA-N	0	0	375.472	1.734	10	5		GDBERN
CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc([N+](=O)[O-])c2cc1C3	ZINC000000602141	209227930	/nfs/dbraw/zinc/22/79/30/209227930.db2.gz	VHXNKPBCCMUMSW-HXUWFJFHSA-N	0	0	393.355	1.988	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3ccnn3CCO)CC2)s1	ZINC000160810484	530554997	/nfs/dbraw/zinc/55/49/97/530554997.db2.gz	NNXUTWIKTGAJHH-UHFFFAOYSA-N	0	0	386.455	1.413	10	5		GDBERN
Cc1nc(CN2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)no1	ZINC000173823943	530637728	/nfs/dbraw/zinc/63/77/28/530637728.db2.gz	YGWRBIHEERABAA-UHFFFAOYSA-N	0	0	387.443	1.244	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)NC[C@H](C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000176666982	530688682	/nfs/dbraw/zinc/68/86/82/530688682.db2.gz	ZEVXKEWFLQIFQL-NSHDSACASA-N	0	0	377.850	1.556	10	5		GDBERN
CCCC(=O)NC[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000101925534	530827097	/nfs/dbraw/zinc/82/70/97/530827097.db2.gz	KEQPUFZQCKGRGC-NSHDSACASA-N	0	0	375.472	1.973	10	5		GDBERN
Cc1noc([C@H](C)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)n1	ZINC000111344490	530873802	/nfs/dbraw/zinc/87/38/02/530873802.db2.gz	SUYDEJFHOQXWQF-VIFPVBQESA-N	0	0	387.443	1.415	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000122364852	530970888	/nfs/dbraw/zinc/97/08/88/530970888.db2.gz	OEVXNIWQSPTVSX-VXGBXAGGSA-N	0	0	391.877	1.632	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCN(C[C@@H](C)O)C[C@@H]2C)cc1[N+](=O)[O-]	ZINC000193982695	530996924	/nfs/dbraw/zinc/99/69/24/530996924.db2.gz	BZPREIBPONVXQE-WDEREUQCSA-N	0	0	375.422	1.118	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCN(C[C@H](C)O)[C@@H](C)C2)cc1[N+](=O)[O-]	ZINC000246194517	531064480	/nfs/dbraw/zinc/06/44/80/531064480.db2.gz	OEVXNIWQSPTVSX-RYUDHWBXSA-N	0	0	391.877	1.632	10	5		GDBERN
C[C@H]1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C[C@H]1O	ZINC000408090326	531216758	/nfs/dbraw/zinc/21/67/58/531216758.db2.gz	LVVGMQNZSSRTFH-GZMMTYOYSA-N	0	0	379.232	1.749	10	5		GDBERN
CN1CCN(C(=O)[C@@H]2CCCN2c2ncc([N+](=O)[O-])cc2Br)CC1	ZINC000301527730	532034889	/nfs/dbraw/zinc/03/48/89/532034889.db2.gz	JVNRUIIKOFTXMT-ZDUSSCGKSA-N	0	0	398.261	1.495	10	5		GDBERN
O=C(N[C@@H]1CCCNC1=O)c1cc([N+](=O)[O-])ccc1I	ZINC000050225059	644399053	/nfs/dbraw/zinc/39/90/53/644399053.db2.gz	SGPBLMJWPRHSOL-SNVBAGLBSA-N	0	0	389.149	1.208	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)C[C@H]1C	ZINC000124168969	644704148	/nfs/dbraw/zinc/70/41/48/644704148.db2.gz	PFIRPVQBXGKQNH-GFCCVEGCSA-N	0	0	391.877	1.898	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1occc1Br	ZINC000130172455	644738119	/nfs/dbraw/zinc/73/81/19/644738119.db2.gz	YYTOSGQEBQJMRG-NEPJUHHUSA-N	0	0	385.170	1.775	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1C	ZINC000247004961	645097114	/nfs/dbraw/zinc/09/71/14/645097114.db2.gz	GTFGDUQKHNDWRZ-GFCCVEGCSA-N	0	0	391.877	1.980	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2O)cc1Br	ZINC000158479661	530533631	/nfs/dbraw/zinc/53/36/31/530533631.db2.gz	PZPJLMZCTWYFIJ-PWSUYJOCSA-N	0	0	379.232	1.939	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176989872	530695571	/nfs/dbraw/zinc/69/55/71/530695571.db2.gz	VYIPDBPAYJREBJ-FZMZJTMJSA-N	0	0	389.861	1.589	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)c(Cl)c1	ZINC000180969226	530774672	/nfs/dbraw/zinc/77/46/72/530774672.db2.gz	ZFACJPSAJJEKQJ-NSHDSACASA-N	0	0	385.833	1.941	10	5		GDBERN
C[C@@H](O)CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@H]1C	ZINC000180575757	530767995	/nfs/dbraw/zinc/76/79/95/530767995.db2.gz	YNDSYCVPKBDGHA-GHMZBOCLSA-N	0	0	386.246	1.884	10	5		GDBERN
CC[C@H](CO)N1CCN(S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1	ZINC000184971586	530834484	/nfs/dbraw/zinc/83/44/84/530834484.db2.gz	MKYHWBOBJXLMPI-GFCCVEGCSA-N	0	0	375.422	1.120	10	5		GDBERN
O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000119890764	530933016	/nfs/dbraw/zinc/93/30/16/530933016.db2.gz	UVWDQUDHSGYUJI-LBPRGKRZSA-N	0	0	387.845	1.888	10	5		GDBERN
CN(CC1CC(O)C1)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000190606728	530934014	/nfs/dbraw/zinc/93/40/14/530934014.db2.gz	YQPPHQSITDEKDQ-UHFFFAOYSA-N	0	0	379.232	1.749	10	5		GDBERN
CC(=O)NC1CN(C(=O)c2ccc([N+](=O)[O-])cc2I)C1	ZINC000191503904	530949602	/nfs/dbraw/zinc/94/96/02/530949602.db2.gz	LATPGIWOTDUYHY-UHFFFAOYSA-N	0	0	389.149	1.160	10	5		GDBERN
O=C(NC[C@@H]1CN(C2CC2)CCO1)c1ccc([N+](=O)[O-])cc1Br	ZINC000122801433	530976596	/nfs/dbraw/zinc/97/65/96/530976596.db2.gz	IXKSPIJJUHFOPI-GFCCVEGCSA-N	0	0	384.230	1.950	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CC[C@H](N2CCOCC2)C1	ZINC000125481531	531006730	/nfs/dbraw/zinc/00/67/30/531006730.db2.gz	BNGHLSDNUCCITC-LBPRGKRZSA-N	0	0	389.861	1.652	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246615785	531068723	/nfs/dbraw/zinc/06/87/23/531068723.db2.gz	XJYNMJJNOHXCCK-SMDDNHRTSA-N	0	0	389.861	1.589	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)C[C@H]21	ZINC000284091570	531928465	/nfs/dbraw/zinc/92/84/65/531928465.db2.gz	ARWSWVNDJFKBGG-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)cc1[N+](=O)[O-]	ZINC000284756976	531988480	/nfs/dbraw/zinc/98/84/80/531988480.db2.gz	UYXGAZSIQBLCHR-CABCVRRESA-N	0	0	389.861	1.650	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000122716774	644689914	/nfs/dbraw/zinc/68/99/14/644689914.db2.gz	YSGGBTDQGZQCBC-VXGBXAGGSA-N	0	0	375.422	1.200	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC[C@@H](C)N2CCOCC2)c1	ZINC000182525747	530800889	/nfs/dbraw/zinc/80/08/89/530800889.db2.gz	DLZXGNYQUGHIAG-LLVKDONJSA-N	0	0	377.850	1.556	10	5		GDBERN
Cn1cc([C@H]2CNCCN2S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cn1	ZINC000181703546	530789524	/nfs/dbraw/zinc/78/95/24/530789524.db2.gz	CVZDRLQUXATPTL-CYBMUJFWSA-N	0	0	385.833	1.317	10	5		GDBERN
CCCC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000101925539	530827077	/nfs/dbraw/zinc/82/70/77/530827077.db2.gz	KEQPUFZQCKGRGC-LLVKDONJSA-N	0	0	375.472	1.973	10	5		GDBERN
O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000119189208	530923552	/nfs/dbraw/zinc/92/35/52/530923552.db2.gz	CCFLKCNTKBDKBM-GFCCVEGCSA-N	0	0	387.845	1.888	10	5		GDBERN
CC[C@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000129166007	531047986	/nfs/dbraw/zinc/04/79/86/531047986.db2.gz	HXKUAUZZSQERIG-MNOVXSKESA-N	0	0	377.488	1.341	10	5		GDBERN
C[C@H](O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@@H]1C	ZINC000246761588	531069320	/nfs/dbraw/zinc/06/93/20/531069320.db2.gz	OSGSEWQWFBICRS-QWRGUYRKSA-N	0	0	386.246	1.884	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1	ZINC000408027007	531212390	/nfs/dbraw/zinc/21/23/90/531212390.db2.gz	IEWYUOSJUDEAHG-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1	ZINC000284942552	532008017	/nfs/dbraw/zinc/00/80/17/532008017.db2.gz	ILOPKSJUFTXRCJ-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cn1	ZINC000180452084	644945688	/nfs/dbraw/zinc/94/56/88/644945688.db2.gz	GOEURVWFQRDFGZ-KBPBESRZSA-N	0	0	396.197	1.577	10	5		GDBERN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2O)ccc1Br	ZINC000158509684	530533223	/nfs/dbraw/zinc/53/32/23/530533223.db2.gz	YNUVWNXVHNINRG-PWSUYJOCSA-N	0	0	379.232	1.939	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C)cc1[N+](=O)[O-]	ZINC000176660351	530687933	/nfs/dbraw/zinc/68/79/33/530687933.db2.gz	CMYKCTSETNKKHH-LLVKDONJSA-N	0	0	375.834	1.798	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC[C@H](N3CCOCC3)C2)c1	ZINC000180030930	530755084	/nfs/dbraw/zinc/75/50/84/530755084.db2.gz	KWOIWHPLVIJLQB-LBPRGKRZSA-N	0	0	389.861	1.652	10	5		GDBERN
O=C1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCN1c1cccs1	ZINC000184331819	530826896	/nfs/dbraw/zinc/82/68/96/530826896.db2.gz	KNYRWYRFFQCHMD-UHFFFAOYSA-N	0	0	381.435	1.835	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)NC[C@@H](C)CN2CCOCC2)cc1[N+](=O)[O-]	ZINC000184828227	530832477	/nfs/dbraw/zinc/83/24/77/530832477.db2.gz	ATUATAYDIPMFRW-LLVKDONJSA-N	0	0	375.422	1.289	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1=O	ZINC000188228471	530889421	/nfs/dbraw/zinc/88/94/21/530889421.db2.gz	NNKPLBFMZXKDDF-UHFFFAOYSA-N	0	0	392.231	1.210	10	5		GDBERN
CCc1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])CC2	ZINC000114874472	530897481	/nfs/dbraw/zinc/89/74/81/530897481.db2.gz	NRTUJYQVGJFYDP-JTQLQIEISA-N	0	0	385.833	1.695	10	5		GDBERN
Cc1cnn(CCNS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1	ZINC000120706671	530945179	/nfs/dbraw/zinc/94/51/79/530945179.db2.gz	KQHUYRCSAOSMJY-UHFFFAOYSA-N	0	0	389.231	1.841	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000122712954	530975025	/nfs/dbraw/zinc/97/50/25/530975025.db2.gz	MZZDXESNZKAAHD-DGCLKSJQSA-N	0	0	391.877	1.714	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2CN(C3CC3)CCO2)c(Cl)c1	ZINC000123663918	530986536	/nfs/dbraw/zinc/98/65/36/530986536.db2.gz	QJJOFHDOQUTRMA-LBPRGKRZSA-N	0	0	375.834	1.390	10	5		GDBERN
O=C(N1CCCC1)[C@]1(O)CCCN(c2ncc([N+](=O)[O-])cc2Br)C1	ZINC000408034912	531213656	/nfs/dbraw/zinc/21/36/56/531213656.db2.gz	IEYHROKDDLKRDM-HNNXBMFYSA-N	0	0	399.245	1.706	10	5		GDBERN
CCOC(=O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)(NC=O)C(=O)OCC	ZINC000001730501	209228479	/nfs/dbraw/zinc/22/84/79/209228479.db2.gz	VPLNODOILGBDRV-UHFFFAOYSA-N	0	0	377.353	1.230	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](C)N1CCOCC1	ZINC000129524319	644734782	/nfs/dbraw/zinc/73/47/82/644734782.db2.gz	YWNVQCIOVAHYGW-NSHDSACASA-N	0	0	377.850	1.556	10	5		GDBERN
NC(=O)c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1	ZINC000328602113	645272109	/nfs/dbraw/zinc/27/21/09/645272109.db2.gz	AFWWMNWXYVNURL-QMMMGPOBSA-N	0	0	385.427	1.831	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C[C@@H]1C	ZINC000117368895	530911572	/nfs/dbraw/zinc/91/15/72/530911572.db2.gz	IWCSOFINRLLVTN-LBPRGKRZSA-N	0	0	375.422	1.465	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C[C@@H]1C	ZINC000117369250	530911722	/nfs/dbraw/zinc/91/17/22/530911722.db2.gz	UCJAAOBQEUFAPT-LBPRGKRZSA-N	0	0	391.877	1.980	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000190977264	530941484	/nfs/dbraw/zinc/94/14/84/530941484.db2.gz	DTBFAWUWTNHSMD-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
Cc1nnc([C@H]2CN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)CCO2)[nH]1	ZINC000122678017	530975279	/nfs/dbraw/zinc/97/52/79/530975279.db2.gz	DKXUJNBSMFAQSX-GFCCVEGCSA-N	0	0	396.201	1.998	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000122716967	644690329	/nfs/dbraw/zinc/69/03/29/644690329.db2.gz	YSGGBTDQGZQCBC-NEPJUHHUSA-N	0	0	375.422	1.200	10	5		GDBERN
O=[N+]([O-])c1ccccc1CCS(=O)(=O)N1CCO[C@@H](c2nccs2)C1	ZINC000162537840	530568906	/nfs/dbraw/zinc/56/89/06/530568906.db2.gz	PWKWSFHNZSQBHZ-CQSZACIVSA-N	0	0	383.451	1.997	10	5		GDBERN
O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000119890892	530932903	/nfs/dbraw/zinc/93/29/03/530932903.db2.gz	UVWDQUDHSGYUJI-GFCCVEGCSA-N	0	0	387.845	1.888	10	5		GDBERN
CC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1CCOC	ZINC000117372098	530912913	/nfs/dbraw/zinc/91/29/13/530912913.db2.gz	LGLSLNJZLGUFPJ-GFCCVEGCSA-N	0	0	375.422	1.465	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000119979608	530934368	/nfs/dbraw/zinc/93/43/68/530934368.db2.gz	LGOUCZDTPRPLRD-LBPRGKRZSA-N	0	0	387.845	1.888	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000190985241	530941113	/nfs/dbraw/zinc/94/11/13/530941113.db2.gz	DOGNSSXKUCYSSF-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCN(C[C@H](C)O)[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000246194478	531064397	/nfs/dbraw/zinc/06/43/97/531064397.db2.gz	OEVXNIWQSPTVSX-NEPJUHHUSA-N	0	0	391.877	1.632	10	5		GDBERN
NC(=O)NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013543822	210067154	/nfs/dbraw/zinc/06/71/54/210067154.db2.gz	UUUCTGWLYDWMEU-INIZCTEOSA-N	0	0	399.407	1.780	10	5		GDBERN
CN1CCO[C@@H]2CN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])C[C@@H]21	ZINC000153177298	531163790	/nfs/dbraw/zinc/16/37/90/531163790.db2.gz	QLBXGLXZSXOFBH-QWHCGFSZSA-N	0	0	377.369	1.110	10	5		GDBERN
CN1CCO[C@H]2CCN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)C[C@@H]21	ZINC000284203841	531940969	/nfs/dbraw/zinc/94/09/69/531940969.db2.gz	UBLYTKMFRQRXJY-KBPBESRZSA-N	0	0	384.230	1.902	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)cc1[N+](=O)[O-]	ZINC000284758481	531987928	/nfs/dbraw/zinc/98/79/28/531987928.db2.gz	UYXGAZSIQBLCHR-HUUCEWRRSA-N	0	0	389.861	1.650	10	5		GDBERN
Cc1cnn(CCNS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)c1	ZINC000117927894	644651939	/nfs/dbraw/zinc/65/19/39/644651939.db2.gz	SUFYSAGGJMCJBI-UHFFFAOYSA-N	0	0	389.231	1.841	10	5		GDBERN
CN1CCO[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000163165719	530573290	/nfs/dbraw/zinc/57/32/90/530573290.db2.gz	QYXRCFUQTSSEDW-SNVBAGLBSA-N	0	0	383.348	1.223	10	5		GDBERN
Cc1cc(S(=O)(=O)N2CCNC(=O)C[C@@H]2C(F)(F)F)ccc1[N+](=O)[O-]	ZINC000180723131	530770886	/nfs/dbraw/zinc/77/08/86/530770886.db2.gz	PSKHZCWJHKWLNI-LLVKDONJSA-N	0	0	381.332	1.345	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1	ZINC000181691024	530789312	/nfs/dbraw/zinc/78/93/12/530789312.db2.gz	KAUQHONXZSQLLS-ZDUSSCGKSA-N	0	0	385.833	1.317	10	5		GDBERN
Cc1cnn(C[C@@H]2CN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CCO2)c1	ZINC000129184325	531048637	/nfs/dbraw/zinc/04/86/37/531048637.db2.gz	WAGDIMQOJHUYNV-NSHDSACASA-N	0	0	386.455	1.470	10	5		GDBERN
NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2C[C@@H](c3ccsc3)[C@H](CO)C2)c1	ZINC000249474581	531087417	/nfs/dbraw/zinc/08/74/17/531087417.db2.gz	SYHUHBIQXABYHX-NHYWBVRUSA-N	0	0	383.451	1.516	10	5		GDBERN
C[C@H](O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C	ZINC000246761564	531069492	/nfs/dbraw/zinc/06/94/92/531069492.db2.gz	OSGSEWQWFBICRS-MNOVXSKESA-N	0	0	386.246	1.884	10	5		GDBERN
C[C@H]1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C[C@@H]1O	ZINC000408090328	531217433	/nfs/dbraw/zinc/21/74/33/531217433.db2.gz	LVVGMQNZSSRTFH-KWQFWETISA-N	0	0	379.232	1.749	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1	ZINC000284942559	532008139	/nfs/dbraw/zinc/00/81/39/532008139.db2.gz	ILOPKSJUFTXRCJ-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1nnc([C@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3Br)CCO2)[nH]1	ZINC000173090698	530623000	/nfs/dbraw/zinc/62/30/00/530623000.db2.gz	GPZKGWQVIDVYFB-GFCCVEGCSA-N	0	0	396.201	1.998	10	5		GDBERN
NS(=O)(=O)c1cccc(N2C[C@@H](c3ccsc3)[C@H](CO)C2)c1[N+](=O)[O-]	ZINC000186149113	530852517	/nfs/dbraw/zinc/85/25/17/530852517.db2.gz	KPQNAORNFWAPAD-RYUDHWBXSA-N	0	0	383.451	1.516	10	5		GDBERN
Cc1cc(Br)c(NC(=O)C(=O)N2CCC[C@H]2CO)cc1[N+](=O)[O-]	ZINC000121005722	530948954	/nfs/dbraw/zinc/94/89/54/530948954.db2.gz	RTLDWFLPJGPSPL-VIFPVBQESA-N	0	0	386.202	1.588	10	5		GDBERN
CC[C@@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000129165811	531048400	/nfs/dbraw/zinc/04/84/00/531048400.db2.gz	HXKUAUZZSQERIG-GHMZBOCLSA-N	0	0	377.488	1.341	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])C[C@H]21	ZINC000408015438	531211095	/nfs/dbraw/zinc/21/10/95/531211095.db2.gz	CFMALEARVOFDEO-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])C[C@H]21	ZINC000284805119	531993783	/nfs/dbraw/zinc/99/37/83/531993783.db2.gz	ZASLANGWJSTGJS-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
CC(=O)O[C@@H]1CO[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077311847	211129200	/nfs/dbraw/zinc/12/92/00/211129200.db2.gz	RSBQRDKQQIICFV-TWMKSMIVSA-N	0	0	397.336	1.125	10	5	in-vitro	GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CC[C@H](N2CCOCC2)C1	ZINC000173998167	530640952	/nfs/dbraw/zinc/64/09/52/530640952.db2.gz	QKMDBZTYXRGCIE-NSHDSACASA-N	0	0	375.834	1.343	10	5		GDBERN
C[C@@H]1CN(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)CCO1	ZINC000066333598	530761194	/nfs/dbraw/zinc/76/11/94/530761194.db2.gz	PERGSVMMIHUSDW-LLVKDONJSA-N	0	0	375.472	1.530	10	5		GDBERN
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F	ZINC000180721052	530771042	/nfs/dbraw/zinc/77/10/42/530771042.db2.gz	OXHPVFRNOLNBTI-LLVKDONJSA-N	0	0	381.332	1.345	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2C(=O)c2ccc([N+](=O)[O-])cc2Br)cn1	ZINC000181332668	530781748	/nfs/dbraw/zinc/78/17/48/530781748.db2.gz	LYQKXOIPQXBEHP-AWEZNQCLSA-N	0	0	394.229	1.878	10	5		GDBERN
Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1	ZINC000103059595	530832390	/nfs/dbraw/zinc/83/23/90/530832390.db2.gz	MCCGLVSKQHNFPO-UHFFFAOYSA-N	0	0	384.374	1.880	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1CN(C2CC2)CCO1	ZINC000123617757	530985809	/nfs/dbraw/zinc/98/58/09/530985809.db2.gz	GQBNMSGJRCKMLM-GFCCVEGCSA-N	0	0	375.834	1.390	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C	ZINC000247108429	531072395	/nfs/dbraw/zinc/07/23/95/531072395.db2.gz	MZXJBCNROBSWDR-GFCCVEGCSA-N	0	0	391.877	1.980	10	5		GDBERN
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1	ZINC000120173896	644668106	/nfs/dbraw/zinc/66/81/06/644668106.db2.gz	COZSLIFIHDKTBM-MFKMUULPSA-N	0	0	385.170	1.775	10	5		GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1)C(C)C	ZINC000178927221	644929047	/nfs/dbraw/zinc/92/90/47/644929047.db2.gz	FUDSILGFXVDTLU-LLVKDONJSA-N	0	0	394.247	1.406	10	5		GDBERN
O=C(N[C@H]1CCOC[C@H]1O)c1cc([N+](=O)[O-])ccc1I	ZINC000706718877	654834170	/nfs/dbraw/zinc/83/41/70/654834170.db2.gz	NCAMZVQSNNIDFJ-WDEREUQCSA-N	0	0	392.149	1.079	10	5		GDBERN
CC[N@@+]1([O-])CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000575436532	717184420	/nfs/dbraw/zinc/18/44/20/717184420.db2.gz	KCTVEOXFQSVRDI-MPBGBICISA-O	0	0	386.494	1.189	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176991117	530695310	/nfs/dbraw/zinc/69/53/10/530695310.db2.gz	XTQNCBOIZATXJD-RISCZKNCSA-N	0	0	389.861	1.589	10	5		GDBERN
COCCN1CCC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1	ZINC000102823167	530831053	/nfs/dbraw/zinc/83/10/53/530831053.db2.gz	XDITYTFDOZDUSS-GFCCVEGCSA-N	0	0	391.877	1.946	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1CC	ZINC000116899087	530909986	/nfs/dbraw/zinc/90/99/86/530909986.db2.gz	LEUPRDQPSYATHL-GFCCVEGCSA-N	0	0	377.488	1.778	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1CCOC	ZINC000117372109	530912595	/nfs/dbraw/zinc/91/25/95/530912595.db2.gz	KLORZZNILHMZBT-LBPRGKRZSA-N	0	0	375.422	1.465	10	5		GDBERN
CCC1(CC)CN(c2cc([N+](=O)[O-])ccc2S(N)(=O)=O)CC[S@]1=O	ZINC000302233491	532046314	/nfs/dbraw/zinc/04/63/14/532046314.db2.gz	ZCRYAHMDAYPRTG-HSZRJFAPSA-N	0	0	375.472	1.370	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2O)c1	ZINC000158498420	644835870	/nfs/dbraw/zinc/83/58/70/644835870.db2.gz	WSXWBLMXVYXPNP-MNOVXSKESA-N	0	0	379.232	1.939	10	5		GDBERN
CC[C@@H](O)CN1CCN(S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2Cl)CC1	ZINC000180303661	530763699	/nfs/dbraw/zinc/76/36/99/530763699.db2.gz	JDFJGFCQNLOCOK-GFCCVEGCSA-N	0	0	391.877	1.634	10	5		GDBERN
Cn1cc([C@H]2CNCCN2C(=O)c2cc(Br)cc([N+](=O)[O-])c2)cn1	ZINC000181452297	530783808	/nfs/dbraw/zinc/78/38/08/530783808.db2.gz	NKMHYMMBEMOEEI-CQSZACIVSA-N	0	0	394.229	1.878	10	5		GDBERN
C[C@@H](CNC(=O)Cc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1	ZINC000119036358	530920827	/nfs/dbraw/zinc/92/08/27/530920827.db2.gz	QWVPQMSRRQWNDQ-NSHDSACASA-N	0	0	386.246	1.737	10	5		GDBERN
NC(=O)[C@]1(O)CCCN(c2ccc(I)cc2[N+](=O)[O-])C1	ZINC000284689943	531981660	/nfs/dbraw/zinc/98/16/60/531981660.db2.gz	RVRAQSBXUMGYLE-LBPRGKRZSA-N	0	0	391.165	1.016	10	5		GDBERN
COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000105630161	209244262	/nfs/dbraw/zinc/24/42/62/209244262.db2.gz	WJPIHUYBSPRZLC-IWSCKCOWSA-N	0	0	382.397	1.845	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1	ZINC000180974796	530774833	/nfs/dbraw/zinc/77/48/33/530774833.db2.gz	SOXKIXDANICEDU-NSHDSACASA-N	0	0	385.833	1.941	10	5		GDBERN
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000119982682	530934609	/nfs/dbraw/zinc/93/46/09/530934609.db2.gz	JYRVLAPSMOZKDF-GFCCVEGCSA-N	0	0	387.845	1.888	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C[C@H]1C	ZINC000247132097	645097382	/nfs/dbraw/zinc/09/73/82/645097382.db2.gz	OOTHHYFWRSNUFZ-GFCCVEGCSA-N	0	0	375.422	1.465	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C[C@@H]1N1CCOCC1	ZINC000176991129	530695690	/nfs/dbraw/zinc/69/56/90/530695690.db2.gz	XTQNCBOIZATXJD-FZMZJTMJSA-N	0	0	389.861	1.589	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H](Cn3cncn3)C2)c(Cl)c1	ZINC000180969206	530774794	/nfs/dbraw/zinc/77/47/94/530774794.db2.gz	ZFACJPSAJJEKQJ-LLVKDONJSA-N	0	0	385.833	1.941	10	5		GDBERN
CCc1nc2n(n1)C[C@@H](NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])CC2	ZINC000114874642	530897860	/nfs/dbraw/zinc/89/78/60/530897860.db2.gz	FRTHKXFGYWXAAP-VIFPVBQESA-N	0	0	385.833	1.695	10	5		GDBERN
CC[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1C[C@@H](C)O	ZINC000122713143	530975188	/nfs/dbraw/zinc/97/51/88/530975188.db2.gz	MZZDXESNZKAAHD-YPMHNXCESA-N	0	0	391.877	1.714	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246602443	531068200	/nfs/dbraw/zinc/06/82/00/531068200.db2.gz	VYIPDBPAYJREBJ-SMDDNHRTSA-N	0	0	389.861	1.589	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])C[C@H]21	ZINC000408015437	531210501	/nfs/dbraw/zinc/21/05/01/531210501.db2.gz	CFMALEARVOFDEO-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
CCC1(CC)CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC[S@@]1=O	ZINC000302214551	532046739	/nfs/dbraw/zinc/04/67/39/532046739.db2.gz	GOQBKUJEOKKZCD-QHCPKHFHSA-N	0	0	375.472	1.370	10	5		GDBERN
CCC1(CC)CN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC[S@@]1=O	ZINC000302229859	532046208	/nfs/dbraw/zinc/04/62/08/532046208.db2.gz	WIIHJACNKDTPTL-QHCPKHFHSA-N	0	0	375.472	1.370	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS(=O)(=O)[C@H](C)[C@H]2C)cc1[N+](=O)[O-]	ZINC000274885864	532239645	/nfs/dbraw/zinc/23/96/45/532239645.db2.gz	QEZWFZDWECBUON-NXEZZACHSA-N	0	0	380.419	1.238	10	5		GDBERN
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1coc(Br)c1	ZINC000130169738	644737903	/nfs/dbraw/zinc/73/79/03/644737903.db2.gz	ULLAGRONZCGNSV-AAEUAGOBSA-N	0	0	385.170	1.775	10	5		GDBERN
O=[N+]([O-])c1cc(I)ccc1N[C@@H]1CCS(=O)(=O)C1	ZINC000048545475	530668895	/nfs/dbraw/zinc/66/88/95/530668895.db2.gz	STTPLTXCUZVBCN-MRVPVSSYSA-N	0	0	382.179	1.798	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC[C@@H]1CCC[C@@H]1O	ZINC000091323684	530809651	/nfs/dbraw/zinc/80/96/51/530809651.db2.gz	FZAMOISVIKIWSY-KWQFWETISA-N	0	0	379.232	1.797	10	5		GDBERN
CC(=O)NC1CN(C(=O)c2cc(I)cc([N+](=O)[O-])c2)C1	ZINC000190456541	530930415	/nfs/dbraw/zinc/93/04/15/530930415.db2.gz	VEHMLIOGRPOEMV-UHFFFAOYSA-N	0	0	389.149	1.160	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)NC[C@@H]1CN(C2CC2)CCO1	ZINC000123666117	530986684	/nfs/dbraw/zinc/98/66/84/530986684.db2.gz	QCBNLXOKNAKEEO-GFCCVEGCSA-N	0	0	375.834	1.390	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NC[C@@H]1CN(C2CC2)CCO1	ZINC000153183413	531163795	/nfs/dbraw/zinc/16/37/95/531163795.db2.gz	BWDVSDOCMYQYGO-LLVKDONJSA-N	0	0	375.834	1.390	10	5		GDBERN
CCS(=O)(=O)N1CC(CNc2c(Br)cncc2[N+](=O)[O-])C1	ZINC000302579187	532048287	/nfs/dbraw/zinc/04/82/87/532048287.db2.gz	SQSUFLVNBGRIPZ-UHFFFAOYSA-N	0	0	379.236	1.446	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H](N2CCOCC2)C1	ZINC000174001421	530641645	/nfs/dbraw/zinc/64/16/45/530641645.db2.gz	PYFOHLYAAAVKOK-GFCCVEGCSA-N	0	0	375.834	1.343	10	5		GDBERN
CCc1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2	ZINC000114874626	530897832	/nfs/dbraw/zinc/89/78/32/530897832.db2.gz	VPCFXQUQGBNJIN-VIFPVBQESA-N	0	0	385.833	1.695	10	5		GDBERN
CN([C@@H]1CCCN(c2cccnn2)C1)S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000128408765	531041289	/nfs/dbraw/zinc/04/12/89/531041289.db2.gz	LPZCRWIGZVWUCD-LLVKDONJSA-N	0	0	383.455	1.736	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])C[C@@H]21	ZINC000408015441	531210625	/nfs/dbraw/zinc/21/06/25/531210625.db2.gz	CFMALEARVOFDEO-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2C[C@@H]3OCCN(C)[C@H]3C2)cc1[N+](=O)[O-]	ZINC000408285262	531230798	/nfs/dbraw/zinc/23/07/98/531230798.db2.gz	FXALCVWBKKVBBE-KBPBESRZSA-N	0	0	375.834	1.260	10	5		GDBERN
CN1C(=O)N[C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3Br)CC[C@@H]21	ZINC000286088084	532131197	/nfs/dbraw/zinc/13/11/97/532131197.db2.gz	DFAZIOMTLSICFD-NEPJUHHUSA-N	0	0	383.202	1.595	10	5		GDBERN
Cc1ccc(NC(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000105626369	209243253	/nfs/dbraw/zinc/24/32/53/209243253.db2.gz	BVXREIZFPWQEHO-NHLSHGKWSA-N	0	0	381.413	1.901	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C[C@@H]1C	ZINC000117368898	644650481	/nfs/dbraw/zinc/65/04/81/644650481.db2.gz	OOTHHYFWRSNUFZ-LBPRGKRZSA-N	0	0	375.422	1.465	10	5		GDBERN
CC(=O)N[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)C1	ZINC000129550013	644735465	/nfs/dbraw/zinc/73/54/65/644735465.db2.gz	APSROPTZGOGTCW-NSHDSACASA-N	0	0	375.834	1.846	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC[C@@H]2CN(C3CC3)CCO2)c1	ZINC000183669977	530819477	/nfs/dbraw/zinc/81/94/77/530819477.db2.gz	JVRVFQJGZFNBNP-GFCCVEGCSA-N	0	0	389.861	1.698	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCCC[C@]2(C)C(N)=O)c1	ZINC000186608145	530858858	/nfs/dbraw/zinc/85/88/58/530858858.db2.gz	XAMCPYIADKSCGS-CQSZACIVSA-N	0	0	375.834	1.975	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1[N+](=O)[O-]	ZINC000246194498	531064552	/nfs/dbraw/zinc/06/45/52/531064552.db2.gz	OEVXNIWQSPTVSX-NWDGAFQWSA-N	0	0	391.877	1.632	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1N1CCOCC1	ZINC000246447809	531067659	/nfs/dbraw/zinc/06/76/59/531067659.db2.gz	IJWOCLFJCGKDFB-SMDDNHRTSA-N	0	0	389.861	1.589	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)N[C@H]1CCc2ncnn2C1	ZINC000154460553	531184132	/nfs/dbraw/zinc/18/41/32/531184132.db2.gz	URSRHBAZWZHFRP-JTQLQIEISA-N	0	0	380.202	1.623	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@H]32)cc1[N+](=O)[O-]	ZINC000408028551	531211616	/nfs/dbraw/zinc/21/16/16/531211616.db2.gz	PSXVEIGCFGPLLO-CABCVRRESA-N	0	0	389.861	1.650	10	5		GDBERN
CN1CCO[C@H]2CCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])C[C@@H]21	ZINC000284805129	531993728	/nfs/dbraw/zinc/99/37/28/531993728.db2.gz	ZASLANGWJSTGJS-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cn1	ZINC000180452101	644945537	/nfs/dbraw/zinc/94/55/37/644945537.db2.gz	GOEURVWFQRDFGZ-UONOGXRCSA-N	0	0	396.197	1.577	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)NC[C@H]2CN(C3CC3)CCO2)cc1[N+](=O)[O-]	ZINC000176719690	530689406	/nfs/dbraw/zinc/68/94/06/530689406.db2.gz	WKIBXQUTBFUIHW-LBPRGKRZSA-N	0	0	389.861	1.698	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC[C@@H]1CN2CCN1CC2	ZINC000178630007	530724625	/nfs/dbraw/zinc/72/46/25/530724625.db2.gz	CTSSWDISVSITQX-CYBMUJFWSA-N	0	0	383.246	1.016	10	5		GDBERN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F	ZINC000180720722	530770930	/nfs/dbraw/zinc/77/09/30/530770930.db2.gz	AWFOCPGMRJXLFI-LLVKDONJSA-N	0	0	381.332	1.345	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1	ZINC000180977408	530775392	/nfs/dbraw/zinc/77/53/92/530775392.db2.gz	DHNRILPKMSNJQM-NSHDSACASA-N	0	0	385.833	1.941	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1C	ZINC000117369971	530913038	/nfs/dbraw/zinc/91/30/38/530913038.db2.gz	AXHYWZKGDOIMJC-LLVKDONJSA-N	0	0	377.850	1.589	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@@H]1C(=O)N(C)C	ZINC000129489189	531051503	/nfs/dbraw/zinc/05/15/03/531051503.db2.gz	NOEBEIMNEFRIIN-LLVKDONJSA-N	0	0	375.834	1.798	10	5		GDBERN
CS(=O)(=O)c1cccc(N[C@H]2CC(=O)N(CC(F)(F)F)C2)c1[N+](=O)[O-]	ZINC000301887650	532041991	/nfs/dbraw/zinc/04/19/91/532041991.db2.gz	MUWTZLUWZNDADZ-QMMMGPOBSA-N	0	0	381.332	1.573	10	5		GDBERN
CCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC	ZINC000012834352	717106796	/nfs/dbraw/zinc/10/67/96/717106796.db2.gz	QIJYAMAPPUXBSC-AWEZNQCLSA-O	0	0	398.413	1.881	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC(NC(=O)C3CCC3)C2)c1	ZINC000186179723	530852435	/nfs/dbraw/zinc/85/24/35/530852435.db2.gz	KNSADIPLXCWRKS-UHFFFAOYSA-N	0	0	387.845	1.846	10	5		GDBERN
CCc1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2	ZINC000114874624	530897487	/nfs/dbraw/zinc/89/74/87/530897487.db2.gz	VPCFXQUQGBNJIN-SECBINFHSA-N	0	0	385.833	1.695	10	5		GDBERN
C[C@H]1C(=O)NCCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000190985256	530941095	/nfs/dbraw/zinc/94/10/95/530941095.db2.gz	DOGNSSXKUCYSSF-QMMMGPOBSA-N	0	0	392.231	1.256	10	5		GDBERN
O=[N+]([O-])c1cc(Br)cnc1NCCCN1CCS(=O)(=O)CC1	ZINC000302024480	532042909	/nfs/dbraw/zinc/04/29/09/532042909.db2.gz	PHPHCTDFWVVZTM-UHFFFAOYSA-N	0	0	393.263	1.285	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1	ZINC000285189356	532044981	/nfs/dbraw/zinc/04/49/81/532044981.db2.gz	VIAFGBAFSHWRKK-OLZOCXBDSA-N	0	0	375.834	1.342	10	5		GDBERN
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCO[C@@H](Cn2cccn2)C1	ZINC000111360348	644627756	/nfs/dbraw/zinc/62/77/56/644627756.db2.gz	HNWOCSRRRJFYKR-LBPRGKRZSA-N	0	0	386.817	1.534	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1	ZINC000120107592	644667157	/nfs/dbraw/zinc/66/71/57/644667157.db2.gz	JWBVJDQVJMUWED-UONOGXRCSA-N	0	0	396.197	1.577	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1	ZINC000173135077	644888104	/nfs/dbraw/zinc/88/81/04/644888104.db2.gz	ZAHAZDAKSKKZNB-LLVKDONJSA-N	0	0	390.259	1.826	10	5		GDBERN
O=C(Cc1ccc(Br)c([N+](=O)[O-])c1)N1CC[C@H](n2ccnn2)C1	ZINC000911822479	660019133	/nfs/dbraw/zinc/01/91/33/660019133.db2.gz	LODCRJCCYQXTJT-NSHDSACASA-N	0	0	380.202	1.965	10	5		GDBERN
CN1CCO[C@@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000163165819	530573676	/nfs/dbraw/zinc/57/36/76/530573676.db2.gz	QYXRCFUQTSSEDW-JTQLQIEISA-N	0	0	383.348	1.223	10	5		GDBERN
CC(=O)N[C@H]1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1	ZINC000301220936	532028681	/nfs/dbraw/zinc/02/86/81/532028681.db2.gz	ABOXPFYQDLEKLU-JTQLQIEISA-N	0	0	377.369	1.696	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1	ZINC000120174307	644667904	/nfs/dbraw/zinc/66/79/04/644667904.db2.gz	COZSLIFIHDKTBM-GXFFZTMASA-N	0	0	385.170	1.775	10	5		GDBERN
O=C(c1cc([N+](=O)[O-])ccc1I)N1CCOC[C@H]1CO	ZINC000168066485	644867626	/nfs/dbraw/zinc/86/76/26/644867626.db2.gz	ACQVANAHZYKMSZ-SECBINFHSA-N	0	0	392.149	1.033	10	5		GDBERN
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1N1CCOCC1	ZINC000176997517	530695517	/nfs/dbraw/zinc/69/55/17/530695517.db2.gz	IJWOCLFJCGKDFB-FZMZJTMJSA-N	0	0	389.861	1.589	10	5		GDBERN
Cc1cc(S(=O)(=O)N2CCNC(=O)C[C@H]2C(F)(F)F)ccc1[N+](=O)[O-]	ZINC000180723155	530770709	/nfs/dbraw/zinc/77/07/09/530770709.db2.gz	PSKHZCWJHKWLNI-NSHDSACASA-N	0	0	381.332	1.345	10	5		GDBERN
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F	ZINC000180721101	530770783	/nfs/dbraw/zinc/77/07/83/530770783.db2.gz	SMPFQPYOFDSQTO-LLVKDONJSA-N	0	0	381.332	1.345	10	5		GDBERN
O=C(c1cccc([N+](=O)[O-])c1Br)N1CC[C@@H](N2CCOCC2)C1	ZINC000182662650	530802708	/nfs/dbraw/zinc/80/27/08/530802708.db2.gz	NIOZTMCYJVAYPW-LLVKDONJSA-N	0	0	384.230	1.904	10	5		GDBERN
O=C(c1cccc([N+](=O)[O-])c1Br)N1CC[C@H](N2CCOCC2)C1	ZINC000182662630	530802794	/nfs/dbraw/zinc/80/27/94/530802794.db2.gz	NIOZTMCYJVAYPW-NSHDSACASA-N	0	0	384.230	1.904	10	5		GDBERN
O=C(NC[C@@H]1CN(C2CC2)CCO1)c1cccc([N+](=O)[O-])c1Br	ZINC000184785478	530831664	/nfs/dbraw/zinc/83/16/64/530831664.db2.gz	HVSAMMPCVJOFPU-LLVKDONJSA-N	0	0	384.230	1.950	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)c1	ZINC000183750674	530819890	/nfs/dbraw/zinc/81/98/90/530819890.db2.gz	CHOJDQGIDJEDLS-VXGBXAGGSA-N	0	0	391.877	1.632	10	5		GDBERN
CN(C)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1	ZINC000101569045	530824159	/nfs/dbraw/zinc/82/41/59/530824159.db2.gz	JTHDXZZSNMTCSY-UHFFFAOYSA-N	0	0	375.834	1.737	10	5		GDBERN
CC(C)n1nnnc1CS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000153892677	531173699	/nfs/dbraw/zinc/17/36/99/531173699.db2.gz	VCQKQFYQLICZFU-UHFFFAOYSA-N	0	0	390.219	1.899	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1	ZINC000408027008	531212432	/nfs/dbraw/zinc/21/24/32/531212432.db2.gz	IEWYUOSJUDEAHG-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]21	ZINC000284091575	531928661	/nfs/dbraw/zinc/92/86/61/531928661.db2.gz	ARWSWVNDJFKBGG-QWHCGFSZSA-N	0	0	375.834	1.342	10	5		GDBERN
CN1CCO[C@@H]2CCN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)C[C@H]21	ZINC000284203853	531940139	/nfs/dbraw/zinc/94/01/39/531940139.db2.gz	UBLYTKMFRQRXJY-ZIAGYGMSSA-N	0	0	384.230	1.902	10	5		GDBERN
CC[S@](=O)[C@H]1CCC[C@H](Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1	ZINC000301566422	532037092	/nfs/dbraw/zinc/03/70/92/532037092.db2.gz	QBAAFSWJPCNNRS-SXAFKXRFSA-N	0	0	375.472	1.734	10	5		GDBERN
CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([N+](=O)[O-])cc2cc1C3	ZINC000000538323	212164151	/nfs/dbraw/zinc/16/41/51/212164151.db2.gz	XLHNAFUKOSPOAT-HXUWFJFHSA-N	0	0	393.355	1.988	10	5		GDBERN
CCOCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C[C@H]1C	ZINC000247039687	531071842	/nfs/dbraw/zinc/07/18/42/531071842.db2.gz	IWCSOFINRLLVTN-GFCCVEGCSA-N	0	0	375.422	1.465	10	5		GDBERN
Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2OCCN(C)[C@H]2C1	ZINC000408006155	531210786	/nfs/dbraw/zinc/21/07/86/531210786.db2.gz	WKDVCMSHVDLHAF-KBPBESRZSA-N	0	0	384.230	1.821	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@@H]2O)cc1	ZINC000022064834	221552111	/nfs/dbraw/zinc/55/21/11/221552111.db2.gz	BGBDVEKOBCWPHZ-RRQVMCLOSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
Cc1nnc([C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3Br)CCO2)[nH]1	ZINC000173090690	530623185	/nfs/dbraw/zinc/62/31/85/530623185.db2.gz	GPZKGWQVIDVYFB-LBPRGKRZSA-N	0	0	396.201	1.998	10	5		GDBERN
O=[N+]([O-])c1cc(I)ccc1N[C@H]1CCS(=O)(=O)C1	ZINC000048545477	530669039	/nfs/dbraw/zinc/66/90/39/530669039.db2.gz	STTPLTXCUZVBCN-QMMMGPOBSA-N	0	0	382.179	1.798	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CC[C@H](N3CCOCC3)C2)cc1[N+](=O)[O-]	ZINC000176725904	530689527	/nfs/dbraw/zinc/68/95/27/530689527.db2.gz	ZOEJQBISZBFHOQ-LBPRGKRZSA-N	0	0	389.861	1.652	10	5		GDBERN
Cc1nnc([C@@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3Br)CCO2)[nH]1	ZINC000180576884	530767724	/nfs/dbraw/zinc/76/77/24/530767724.db2.gz	KUJRRVHRIKJCKC-NSHDSACASA-N	0	0	396.201	1.998	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)C[C@H]1C	ZINC000182897884	530806343	/nfs/dbraw/zinc/80/63/43/530806343.db2.gz	NKMXIWAFEWGJAR-GFCCVEGCSA-N	0	0	375.422	1.384	10	5		GDBERN
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC[C@H]2CN(C3CC3)CCO2)c1	ZINC000183669997	530819315	/nfs/dbraw/zinc/81/93/15/530819315.db2.gz	JVRVFQJGZFNBNP-LBPRGKRZSA-N	0	0	389.861	1.698	10	5		GDBERN
Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)n[nH]1	ZINC000189184222	530909890	/nfs/dbraw/zinc/90/98/90/530909890.db2.gz	SORXIFSDXJUOBD-UHFFFAOYSA-N	0	0	385.833	1.791	10	5		GDBERN
O=C(NC[C@H]1CN(C2CC2)CCO1)c1ccc([N+](=O)[O-])cc1Br	ZINC000122801647	530976307	/nfs/dbraw/zinc/97/63/07/530976307.db2.gz	IXKSPIJJUHFOPI-LBPRGKRZSA-N	0	0	384.230	1.950	10	5		GDBERN
Cn1ccnc1[C@@H](O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CC1	ZINC000128618812	531042190	/nfs/dbraw/zinc/04/21/90/531042190.db2.gz	ABYIUPOVHVUXJV-ZDUSSCGKSA-N	0	0	386.455	1.524	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NC[C@H]1CN(C2CC2)CCO1	ZINC000153183505	531163853	/nfs/dbraw/zinc/16/38/53/531163853.db2.gz	BWDVSDOCMYQYGO-NSHDSACASA-N	0	0	375.834	1.390	10	5		GDBERN
Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2[C@H](C1)OCCN2C	ZINC000408006161	531210716	/nfs/dbraw/zinc/21/07/16/531210716.db2.gz	WKDVCMSHVDLHAF-KGLIPLIRSA-N	0	0	384.230	1.821	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC000408285826	531230874	/nfs/dbraw/zinc/23/08/74/531230874.db2.gz	HWENNFZIEGKRDX-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
O=C(NC[C@@H]1[C@H]2COC[C@H]21)c1cc([N+](=O)[O-])ccc1I	ZINC000367344871	531830453	/nfs/dbraw/zinc/83/04/53/531830453.db2.gz	BOMQAQBEFXNKND-RTCCRHLQSA-N	0	0	388.161	1.822	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[C@@H](N3CCOCC3)C2)c(Cl)c1	ZINC000173999844	530640505	/nfs/dbraw/zinc/64/05/05/530640505.db2.gz	ISSYDKUTFVRUKD-GFCCVEGCSA-N	0	0	375.834	1.343	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cn1	ZINC000181703527	530789466	/nfs/dbraw/zinc/78/94/66/530789466.db2.gz	CVZDRLQUXATPTL-ZDUSSCGKSA-N	0	0	385.833	1.317	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCCC[C@@]1(C)C(N)=O	ZINC000186612302	530858958	/nfs/dbraw/zinc/85/89/58/530858958.db2.gz	PLTTYJWJKZIQFP-AWEZNQCLSA-N	0	0	375.834	1.975	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246615778	531068884	/nfs/dbraw/zinc/06/88/84/531068884.db2.gz	XJYNMJJNOHXCCK-BXUZGUMPSA-N	0	0	389.861	1.589	10	5		GDBERN
C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1N1CCOCC1	ZINC000246602422	531068149	/nfs/dbraw/zinc/06/81/49/531068149.db2.gz	VYIPDBPAYJREBJ-BXUZGUMPSA-N	0	0	389.861	1.589	10	5		GDBERN
CN1CCN(C(=O)[C@H]2CCCN2c2ncc([N+](=O)[O-])cc2Br)CC1	ZINC000301527728	532034379	/nfs/dbraw/zinc/03/43/79/532034379.db2.gz	JVNRUIIKOFTXMT-CYBMUJFWSA-N	0	0	398.261	1.495	10	5		GDBERN
Cc1cc(Cl)c(S(=O)(=O)N2CCCC[C@@]2(C)C(N)=O)cc1[N+](=O)[O-]	ZINC000186619656	530858697	/nfs/dbraw/zinc/85/86/97/530858697.db2.gz	FSAVIWVHWDIINM-AWEZNQCLSA-N	0	0	375.834	1.975	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O	ZINC000188221984	530889290	/nfs/dbraw/zinc/88/92/90/530889290.db2.gz	WLDDYNFLEPHJTA-UHFFFAOYSA-N	0	0	381.332	1.466	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@H](C)O)[C@H](C)C1	ZINC000246203215	531064627	/nfs/dbraw/zinc/06/46/27/531064627.db2.gz	QKGCPKDTBKESNG-NEPJUHHUSA-N	0	0	391.877	1.632	10	5		GDBERN
CC1(C)CNC(=O)CN1S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1	ZINC000282170129	531714898	/nfs/dbraw/zinc/71/48/98/531714898.db2.gz	YOGURYDFTLWPPV-UHFFFAOYSA-N	0	0	392.231	1.256	10	5		GDBERN
CN1CCO[C@H]2CCN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)C[C@H]21	ZINC000284203845	531940394	/nfs/dbraw/zinc/94/03/94/531940394.db2.gz	UBLYTKMFRQRXJY-KGLIPLIRSA-N	0	0	384.230	1.902	10	5		GDBERN
CC(=O)N[C@@H]1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1	ZINC000301220937	532028569	/nfs/dbraw/zinc/02/85/69/532028569.db2.gz	ABOXPFYQDLEKLU-SNVBAGLBSA-N	0	0	377.369	1.696	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1O	ZINC000052008960	530682435	/nfs/dbraw/zinc/68/24/35/530682435.db2.gz	CQWQFUUQRXSNPY-GXSJLCMTSA-N	0	0	379.232	1.939	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000052008954	530682508	/nfs/dbraw/zinc/68/25/08/530682508.db2.gz	CQWQFUUQRXSNPY-KOLCDFICSA-N	0	0	379.232	1.939	10	5		GDBERN
COCCN1CCN(S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)C[C@H]1C	ZINC000180077690	530757242	/nfs/dbraw/zinc/75/72/42/530757242.db2.gz	QRFNOUNFSAKWMW-GFCCVEGCSA-N	0	0	375.422	1.384	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC[C@H]1CCC[C@H]1O	ZINC000091323687	530809443	/nfs/dbraw/zinc/80/94/43/530809443.db2.gz	FZAMOISVIKIWSY-LDYMZIIASA-N	0	0	379.232	1.797	10	5		GDBERN
Cc1noc(CCNS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n1	ZINC000101575551	530825042	/nfs/dbraw/zinc/82/50/42/530825042.db2.gz	JNSBROFHWNINSU-UHFFFAOYSA-N	0	0	391.203	1.570	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCO[C@@H](Cn2cccn2)C1	ZINC000111360576	530874318	/nfs/dbraw/zinc/87/43/18/530874318.db2.gz	JTHMNDZYSVLDAB-LBPRGKRZSA-N	0	0	386.817	1.534	10	5		GDBERN
C[C@H](NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)N1CCCCC1	ZINC000108404154	530857148	/nfs/dbraw/zinc/85/71/48/530857148.db2.gz	YSMIHSOQQOYCLF-JTQLQIEISA-N	0	0	375.834	1.928	10	5		GDBERN
Cc1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)n1	ZINC000111344487	530873577	/nfs/dbraw/zinc/87/35/77/530873577.db2.gz	SUYDEJFHOQXWQF-SECBINFHSA-N	0	0	387.443	1.415	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1	ZINC000122366082	530970597	/nfs/dbraw/zinc/97/05/97/530970597.db2.gz	QKGCPKDTBKESNG-VXGBXAGGSA-N	0	0	391.877	1.632	10	5		GDBERN
CN1C(=O)N[C@@H]2CN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)CC[C@@H]21	ZINC000408053865	531213903	/nfs/dbraw/zinc/21/39/03/531213903.db2.gz	WTNWISNQBUCRMZ-NEPJUHHUSA-N	0	0	383.202	1.595	10	5		GDBERN
CC1(C)CNC(=O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC000282112012	531707136	/nfs/dbraw/zinc/70/71/36/531707136.db2.gz	UBQIQPOIUYBXEK-UHFFFAOYSA-N	0	0	392.231	1.256	10	5		GDBERN
O=C1CCC(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000016384666	221361687	/nfs/dbraw/zinc/36/16/87/221361687.db2.gz	IPTWIGRVNVGZQB-UHFFFAOYSA-N	0	0	386.330	1.842	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCC[C@@H](O)C1	ZINC000038106251	644321846	/nfs/dbraw/zinc/32/18/46/644321846.db2.gz	QBWOGLFFPOVOAR-NXEZZACHSA-N	0	0	379.232	1.939	10	5		GDBERN
CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(C(=O)c3ccoc3)CC2)s1	ZINC000301939478	645237580	/nfs/dbraw/zinc/23/75/80/645237580.db2.gz	VESLQTFYGRFHOX-UHFFFAOYSA-N	0	0	385.423	1.615	10	5		GDBERN
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCC[C@H](Cn2cncn2)C1	ZINC000180974776	530774903	/nfs/dbraw/zinc/77/49/03/530774903.db2.gz	SOXKIXDANICEDU-LLVKDONJSA-N	0	0	385.833	1.941	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cn1	ZINC000181695166	530789666	/nfs/dbraw/zinc/78/96/66/530789666.db2.gz	BJOVMOSWZSGGHL-ZDUSSCGKSA-N	0	0	385.833	1.317	10	5		GDBERN
CC[C@@H](CO)N1CCN(S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1	ZINC000184971567	530834383	/nfs/dbraw/zinc/83/43/83/530834383.db2.gz	MKYHWBOBJXLMPI-LBPRGKRZSA-N	0	0	375.422	1.120	10	5		GDBERN
Cc1ncc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)s1	ZINC000111346032	530873479	/nfs/dbraw/zinc/87/34/79/530873479.db2.gz	OMQHIWPYFHOEBV-UHFFFAOYSA-N	0	0	388.496	1.928	10	5		GDBERN
CN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)CC1=O	ZINC000188226520	530889442	/nfs/dbraw/zinc/88/94/42/530889442.db2.gz	ADPUPQKPBHTESY-UHFFFAOYSA-N	0	0	392.231	1.210	10	5		GDBERN
COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2cc(F)ccc2[N+](=O)[O-])C1	ZINC000192562861	530970073	/nfs/dbraw/zinc/97/00/73/530970073.db2.gz	HUZBPSKHIRXJQX-CYBMUJFWSA-N	0	0	375.422	1.611	10	5		GDBERN
CCOCCN1CCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C[C@H]1CC	ZINC000129171577	531048276	/nfs/dbraw/zinc/04/82/76/531048276.db2.gz	FWPZJJQGGJUHFU-GFCCVEGCSA-N	0	0	391.515	1.997	10	5		GDBERN
Cn1cc(Br)cc1C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000130195024	531058361	/nfs/dbraw/zinc/05/83/61/531058361.db2.gz	OOAOCANBRWKIPR-OCCSQVGLSA-N	0	0	398.213	1.520	10	5		GDBERN
Cc1c(Cl)cc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cc1[N+](=O)[O-]	ZINC000284756977	531988745	/nfs/dbraw/zinc/98/87/45/531988745.db2.gz	UYXGAZSIQBLCHR-GJZGRUSLSA-N	0	0	389.861	1.650	10	5		GDBERN
CC[S@](=O)[C@@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1	ZINC000301526480	532034746	/nfs/dbraw/zinc/03/47/46/532034746.db2.gz	GEQDOUNQCRFUGE-HIBRMCEJSA-N	0	0	375.472	1.734	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc1	ZINC000077311790	222276869	/nfs/dbraw/zinc/27/68/69/222276869.db2.gz	BGBDVEKOBCWPHZ-UPGMHYFXSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
CNC(=O)[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)C	ZINC000178928811	644928987	/nfs/dbraw/zinc/92/89/87/644928987.db2.gz	HLGSOCFUTHKKBF-LLVKDONJSA-N	0	0	394.247	1.406	10	5		GDBERN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2O)ccc1Br	ZINC000158510109	530533166	/nfs/dbraw/zinc/53/31/66/530533166.db2.gz	YNUVWNXVHNINRG-CMPLNLGQSA-N	0	0	379.232	1.939	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2C(=O)c2cc(Br)cc([N+](=O)[O-])c2)cn1	ZINC000181452275	530783800	/nfs/dbraw/zinc/78/38/00/530783800.db2.gz	NKMHYMMBEMOEEI-AWEZNQCLSA-N	0	0	394.229	1.878	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCO[C@H](c3nccs3)C2)cc1	ZINC000182229559	530796655	/nfs/dbraw/zinc/79/66/55/530796655.db2.gz	SVLREJJAUBJAJM-AWEZNQCLSA-N	0	0	383.451	1.899	10	5		GDBERN
O=[N+]([O-])c1ccc(CCS(=O)(=O)N2CCO[C@H](c3nccs3)C2)cc1	ZINC000183657829	530818705	/nfs/dbraw/zinc/81/87/05/530818705.db2.gz	MZBSOXNBAHSBKX-AWEZNQCLSA-N	0	0	383.451	1.997	10	5		GDBERN
NC(=O)[C@@]1(O)CCCN(c2ccc(I)cc2[N+](=O)[O-])C1	ZINC000284689942	531981902	/nfs/dbraw/zinc/98/19/02/531981902.db2.gz	RVRAQSBXUMGYLE-GFCCVEGCSA-N	0	0	391.165	1.016	10	5		GDBERN
NS(=O)(=O)c1cc(NCc2nc(-c3cccs3)n[nH]2)cc([N+](=O)[O-])c1	ZINC000301557027	532036294	/nfs/dbraw/zinc/03/62/94/532036294.db2.gz	HVDLNLQYMRXGPC-UHFFFAOYSA-N	0	0	380.411	1.701	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCS(=O)(=O)[C@H](C)[C@@H]2C)cc1[N+](=O)[O-]	ZINC000274885870	532239582	/nfs/dbraw/zinc/23/95/82/532239582.db2.gz	QEZWFZDWECBUON-VHSXEESVSA-N	0	0	380.419	1.238	10	5		GDBERN
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N[C@H]2CCCC[C@H]2O)c1	ZINC000158498865	644836030	/nfs/dbraw/zinc/83/60/30/644836030.db2.gz	WSXWBLMXVYXPNP-WDEREUQCSA-N	0	0	379.232	1.939	10	5		GDBERN
CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C1	ZINC000176672963	644911753	/nfs/dbraw/zinc/91/17/53/644911753.db2.gz	WYNVLABMWZACRF-LLVKDONJSA-N	0	0	375.834	1.846	10	5		GDBERN
CS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2cccnc2-n2cncn2)s1	ZINC000179569332	530744552	/nfs/dbraw/zinc/74/45/52/530744552.db2.gz	AECKKQLIDSEJPL-UHFFFAOYSA-N	0	0	380.411	1.648	10	5		GDBERN
Cc1cc(S(=O)(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc([N+](=O)[O-])c1F	ZINC000180087881	530757605	/nfs/dbraw/zinc/75/76/05/530757605.db2.gz	LCZHLMRPFHZAEL-VXGBXAGGSA-N	0	0	375.422	1.118	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)N2CCN(CC(F)(F)F)CC2)cc1[N+](=O)[O-]	ZINC000186198643	530853347	/nfs/dbraw/zinc/85/33/47/530853347.db2.gz	NTSFWAMSFOJXPY-UHFFFAOYSA-N	0	0	385.339	1.911	10	5		GDBERN
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCCC[C@]1(C)C(N)=O	ZINC000186612320	530858715	/nfs/dbraw/zinc/85/87/15/530858715.db2.gz	PLTTYJWJKZIQFP-CQSZACIVSA-N	0	0	375.834	1.975	10	5		GDBERN
Cc1nc(C)n(C[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)C2)n1	ZINC000116899709	530909883	/nfs/dbraw/zinc/90/98/83/530909883.db2.gz	ASLFYVFUKFNLDK-GFCCVEGCSA-N	0	0	385.471	1.966	10	5		GDBERN
C[C@H](CNC(=O)Cc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1	ZINC000119036490	530921236	/nfs/dbraw/zinc/92/12/36/530921236.db2.gz	QWVPQMSRRQWNDQ-LLVKDONJSA-N	0	0	386.246	1.737	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1	ZINC000408285200	531231068	/nfs/dbraw/zinc/23/10/68/531231068.db2.gz	DDNPNSWVORGBFH-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
CN1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1	ZINC000285189354	532044616	/nfs/dbraw/zinc/04/46/16/532044616.db2.gz	VIAFGBAFSHWRKK-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
CC[N@+]1([O-])CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	ZINC000575436534	717184288	/nfs/dbraw/zinc/18/42/88/717184288.db2.gz	KCTVEOXFQSVRDI-YUNKPMOVSA-O	0	0	386.494	1.189	10	5		GDBERN
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](N2CCOCC2)C1	ZINC000174002205	530641465	/nfs/dbraw/zinc/64/14/65/530641465.db2.gz	OHKNZYRCBQDTKO-GFCCVEGCSA-N	0	0	375.834	1.343	10	5		GDBERN
C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCCC1	ZINC000056107962	530716005	/nfs/dbraw/zinc/71/60/05/530716005.db2.gz	CLKHDJPSAKEFKA-JTQLQIEISA-N	0	0	375.834	1.928	10	5		GDBERN
Cn1cc([C@@H]2CNCCN2S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cn1	ZINC000181689337	530789132	/nfs/dbraw/zinc/78/91/32/530789132.db2.gz	OQVIEHFPTLDHFM-ZDUSSCGKSA-N	0	0	385.833	1.317	10	5		GDBERN
Cc1c(F)cc(S(=O)(=O)NC[C@H](C)CN2CCOCC2)cc1[N+](=O)[O-]	ZINC000184828246	530832621	/nfs/dbraw/zinc/83/26/21/530832621.db2.gz	ATUATAYDIPMFRW-NSHDSACASA-N	0	0	375.422	1.289	10	5		GDBERN
CC(=O)NC1CN(S(=O)(=O)c2cc(Br)c(C)c([N+](=O)[O-])c2)C1	ZINC000188563855	530896841	/nfs/dbraw/zinc/89/68/41/530896841.db2.gz	SQDKDCBXHJGHOF-UHFFFAOYSA-N	0	0	392.231	1.175	10	5		GDBERN
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1	ZINC000190980236	530941299	/nfs/dbraw/zinc/94/12/99/530941299.db2.gz	KZFXVOYRJAMTRO-MRVPVSSYSA-N	0	0	392.231	1.256	10	5		GDBERN
O=C(Cc1ccc([N+](=O)[O-])cc1Br)N1CC[C@H](N2CCOCC2)C1	ZINC000120883284	530947271	/nfs/dbraw/zinc/94/72/71/530947271.db2.gz	ANDSWCVSOIQNFR-AWEZNQCLSA-N	0	0	398.257	1.833	10	5		GDBERN
CN1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1	ZINC000285189360	532044434	/nfs/dbraw/zinc/04/44/34/532044434.db2.gz	VIAFGBAFSHWRKK-STQMWFEESA-N	0	0	375.834	1.342	10	5		GDBERN
O=C(NCC1CC(O)C1)c1cc([N+](=O)[O-])ccc1I	ZINC000091524367	644589136	/nfs/dbraw/zinc/58/91/36/644589136.db2.gz	GOYXBEUJLATLKO-UHFFFAOYSA-N	0	0	376.150	1.700	10	5		GDBERN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@@H](Cn3cccn3)C2)c(Cl)c1	ZINC000111359826	530874666	/nfs/dbraw/zinc/87/46/66/530874666.db2.gz	BOIWHAQICYJWJM-LBPRGKRZSA-N	0	0	386.817	1.534	10	5		GDBERN
Cc1ccc(S(=O)(=O)N2CCC(C)(C)S(=O)(=O)CC2)c([N+](=O)[O-])c1	ZINC000408451903	531242949	/nfs/dbraw/zinc/24/29/49/531242949.db2.gz	NCVBBEYKXOEVBL-UHFFFAOYSA-N	0	0	376.456	1.491	10	5		GDBERN
CN1CCO[C@@H]2CCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])C[C@H]21	ZINC000284805110	531994054	/nfs/dbraw/zinc/99/40/54/531994054.db2.gz	ZASLANGWJSTGJS-CHWSQXEVSA-N	0	0	375.834	1.342	10	5		GDBERN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc1	ZINC000077311792	222277907	/nfs/dbraw/zinc/27/79/07/222277907.db2.gz	BGBDVEKOBCWPHZ-QMROVXIMSA-N	0	0	389.360	1.535	10	5	in-vitro	GDBERN
O=C(c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl)N1CC(N2CCNC2=O)C1	ZINC000897756074	658887289	/nfs/dbraw/zinc/88/72/89/658887289.db2.gz	BMYDQFLQNZDJPQ-UHFFFAOYSA-N	0	0	377.159	1.890	10	5		GDBERN
Cn1cc(CN2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)cn1	ZINC000115581031	530900411	/nfs/dbraw/zinc/90/04/11/530900411.db2.gz	UPARPOCPNUCDOE-UHFFFAOYSA-N	0	0	385.471	1.286	10	5		GDBERN
CCC1(CC)CN(c2cc([N+](=O)[O-])ccc2S(N)(=O)=O)CC[S@@]1=O	ZINC000302233490	532046711	/nfs/dbraw/zinc/04/67/11/532046711.db2.gz	ZCRYAHMDAYPRTG-QHCPKHFHSA-N	0	0	375.472	1.370	10	5		GDBERN
CN1C(=O)N[C@@H]2CN(C(=O)c3ccc(Br)cc3[N+](=O)[O-])CC[C@@H]21	ZINC000286182458	532135497	/nfs/dbraw/zinc/13/54/97/532135497.db2.gz	ILTVCKVWYJHCBO-MNOVXSKESA-N	0	0	383.202	1.595	10	5		GDBERN
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1occc1Br	ZINC000130173140	644738156	/nfs/dbraw/zinc/73/81/56/644738156.db2.gz	YYTOSGQEBQJMRG-NWDGAFQWSA-N	0	0	385.170	1.775	10	5		GDBERN