smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1	ZINC000005390831	181237741	/nfs/dbraw/zinc/23/77/41/181237741.db2.gz	MWNLQFLEJCYDFU-UHFFFAOYSA-N	1	0	308.298	0.641	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000408732127	417165940	/nfs/dbraw/zinc/16/59/40/417165940.db2.gz	SIYWZBQLHBDOSD-GFCCVEGCSA-N	1	0	319.321	0.896	40	5		DCBBRO
O=[N+]([O-])c1ccc(C[NH2+]CCN[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575421050	417535598	/nfs/dbraw/zinc/53/55/98/417535598.db2.gz	MQKAFCMOWBRVLI-GFCCVEGCSA-N	1	0	313.379	0.461	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000408729932	528617701	/nfs/dbraw/zinc/61/77/01/528617701.db2.gz	FGBXPCBASYGDTK-GFCCVEGCSA-N	1	0	319.321	0.896	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@H](c2ccc([N+](=O)[O-])o2)C1C(=O)OCC	ZINC000408732341	528617439	/nfs/dbraw/zinc/61/74/39/528617439.db2.gz	UTHNLQWPEIQOQS-SNVBAGLBSA-N	1	0	309.282	0.489	40	5		DCBBRO
COC[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1	ZINC000032256875	134680733	/nfs/dbraw/zinc/68/07/33/134680733.db2.gz	BZCIAEATWKPKCM-GFCCVEGCSA-N	1	0	310.354	0.306	40	5		DCBBRO
O=C(Nc1ccccc1)OCC[N+](CCO)(CCO)CCO	ZINC000001586078	395680969	/nfs/dbraw/zinc/68/09/69/395680969.db2.gz	KNBMCSBSXWHXNF-UHFFFAOYSA-O	1	0	313.374	0.029	40	5		DCBBRO
Cc1[nH]nc(NCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1[N+](=O)[O-]	ZINC000006908649	415135212	/nfs/dbraw/zinc/13/52/12/415135212.db2.gz	ASUMNUDZEDVTDU-JTQLQIEISA-N	1	0	308.342	0.345	40	5		DCBBRO
O=[N+]([O-])c1ccc(C[NH2+]CCN[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575421051	417535843	/nfs/dbraw/zinc/53/58/43/417535843.db2.gz	MQKAFCMOWBRVLI-LBPRGKRZSA-N	1	0	313.379	0.461	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000408732128	285668779	/nfs/dbraw/zinc/66/87/79/285668779.db2.gz	SIYWZBQLHBDOSD-LBPRGKRZSA-N	1	0	319.321	0.896	40	5		DCBBRO
CC[NH+]1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000001473251	395680912	/nfs/dbraw/zinc/68/09/12/395680912.db2.gz	WGISUMVTKPEQFJ-ZDUSSCGKSA-N	1	0	309.366	0.972	40	5		DCBBRO
COC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1	ZINC000032256874	395709811	/nfs/dbraw/zinc/70/98/11/395709811.db2.gz	BZCIAEATWKPKCM-LBPRGKRZSA-N	1	0	310.354	0.306	40	5		DCBBRO
C[NH+](C)CCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000022522175	182325228	/nfs/dbraw/zinc/32/52/28/182325228.db2.gz	VCHZPRDESOUWFC-UHFFFAOYSA-N	1	0	301.368	0.966	40	5		DCBBRO
CC[NH+]1CCN(C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001473254	395680872	/nfs/dbraw/zinc/68/08/72/395680872.db2.gz	PQQUDVDKLTZLEZ-CQSZACIVSA-N	1	0	309.366	0.972	40	5		DCBBRO
CC[NH+]1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001473253	395680909	/nfs/dbraw/zinc/68/09/09/395680909.db2.gz	PQQUDVDKLTZLEZ-AWEZNQCLSA-N	1	0	309.366	0.972	40	5		DCBBRO
COC(=O)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000026508899	284536184	/nfs/dbraw/zinc/53/61/84/284536184.db2.gz	HQCLFOLCDUGNPF-UHFFFAOYSA-N	1	0	310.266	0.699	40	5		DCBBRO
Cc1c(C(=O)NCCN2CC[NH+](C)CC2)cccc1[N+](=O)[O-]	ZINC000013632308	395688784	/nfs/dbraw/zinc/68/87/84/395688784.db2.gz	LVIQIXNELDBSCA-UHFFFAOYSA-N	1	0	306.366	0.880	40	5		DCBBRO
O=[N+]([O-])c1ccc(OCC[N+]23CN4CN(CN(C4)C2)C3)cc1	ZINC000019318906	182115283	/nfs/dbraw/zinc/11/52/83/182115283.db2.gz	YMILTZSAYBVAFT-UHFFFAOYSA-N	1	0	306.346	0.482	40	5		DCBBRO
Cc1ccc(C(=O)NCCN2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000022914044	182341142	/nfs/dbraw/zinc/34/11/42/182341142.db2.gz	IASHZVFSPKEJBM-UHFFFAOYSA-N	1	0	306.366	0.880	40	5		DCBBRO
CCC[NH+]1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c32)CC1	ZINC000005339779	415134906	/nfs/dbraw/zinc/13/49/06/415134906.db2.gz	YUXYRWBLHMZNFB-UHFFFAOYSA-N	1	0	307.310	0.901	40	5		DCBBRO
C[NH+]1CCN(CCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000013613701	395688697	/nfs/dbraw/zinc/68/86/97/395688697.db2.gz	GAPYNXKMJJMWJE-UHFFFAOYSA-N	1	0	306.366	0.962	40	5		DCBBRO
C[N+]1(C[C@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1	ZINC000002692814	395681860	/nfs/dbraw/zinc/68/18/60/395681860.db2.gz	SLJWLCJQRBGNKX-GJZGRUSLSA-N	1	0	324.397	0.681	40	5		DCBBRO
C[N+]12CCC3=C[C@H](O)[C@@H](O)[C@H](c4cc5c(cc4C1)OCO5)[C@@H]32	ZINC000004426490	415129960	/nfs/dbraw/zinc/12/99/60/415129960.db2.gz	ZCLCRBMIHQMBMN-ZZEGOCACSA-N	1	0	302.350	0.893	40	5		DCBBRO
C[N+]1(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1	ZINC000002692818	395681755	/nfs/dbraw/zinc/68/17/55/395681755.db2.gz	SLJWLCJQRBGNKX-HUUCEWRRSA-N	1	0	324.397	0.681	40	5		DCBBRO
Cc1cc(C(=O)NCCN2CC[NH+](C)CC2)ccc1[N+](=O)[O-]	ZINC000013673500	395688815	/nfs/dbraw/zinc/68/88/15/395688815.db2.gz	QXDWVFSFULNWJR-UHFFFAOYSA-N	1	0	306.366	0.880	40	5		DCBBRO
O=C1COc2cc([N+](=O)[O-])ccc2N1CC1(O)CC[NH2+]CC1	ZINC000013997746	395688962	/nfs/dbraw/zinc/68/89/62/395688962.db2.gz	MNQRVHOWRNGXEV-UHFFFAOYSA-N	1	0	307.306	0.435	40	5		DCBBRO
CCN1C[C@@]2([N+](=O)[O-])CC=C(OCCO)[C@@]([N+](=O)[O-])(C1)C2	ZINC000015022450	415150233	/nfs/dbraw/zinc/15/02/33/415150233.db2.gz	VOOBHTXJIRJUFU-NEPJUHHUSA-N	1	0	301.299	0.040	40	5		DCBBRO
O=C(NCCN1CC[NH2+]CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000006452874	181342178	/nfs/dbraw/zinc/34/21/78/181342178.db2.gz	GXGGTHCFNDPVSF-UHFFFAOYSA-N	1	0	323.309	0.138	40	5		DCBBRO
C[N+]1(C[C@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1	ZINC000002692817	395681791	/nfs/dbraw/zinc/68/17/91/395681791.db2.gz	SLJWLCJQRBGNKX-LSDHHAIUSA-N	1	0	324.397	0.681	40	5		DCBBRO
COC(=O)/C=C(/C[N+](C)(C)C/C(=C/C(=O)OC)OC)OC	ZINC000004792065	181152332	/nfs/dbraw/zinc/15/23/32/181152332.db2.gz	VXKMQWXGOLMNMK-OXAWKVHCSA-N	1	0	302.347	0.469	40	5		DCBBRO
CC[NH+](CC)CCN(CC(N)=O)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000019681160	182136028	/nfs/dbraw/zinc/13/60/28/182136028.db2.gz	WIEMTUKQLVXJJL-UHFFFAOYSA-N	1	0	322.365	0.864	40	5		DCBBRO
C[N+]12CCC3=C[C@H](O)[C@@H](O)[C@@H](c4cc5c(cc4C1)OCO5)[C@@H]32	ZINC000004023011	415129809	/nfs/dbraw/zinc/12/98/09/415129809.db2.gz	ZCLCRBMIHQMBMN-KWPVGEKTSA-N	1	0	302.350	0.893	40	5		DCBBRO
CC(C)(CO)[NH2+]CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1	ZINC000005632645	181266254	/nfs/dbraw/zinc/26/62/54/181266254.db2.gz	CXKQUAVGBNLOTR-UHFFFAOYSA-N	1	0	324.381	0.874	40	5		DCBBRO
COC(=O)/C=C(\C[N+](C)(C)C/C(=C\C(=O)OC)OC)OC	ZINC000031924478	290850113	/nfs/dbraw/zinc/85/01/13/290850113.db2.gz	VXKMQWXGOLMNMK-MKICQXMISA-N	1	0	302.347	0.469	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000408729935	528617161	/nfs/dbraw/zinc/61/71/61/528617161.db2.gz	FGBXPCBASYGDTK-LBPRGKRZSA-N	1	0	319.321	0.896	40	5		DCBBRO
Cc1n[n+]2c([N+](=O)[O-])c(C)[nH]n2c1C(=O)NCc1ccco1	ZINC000015276374	181994655	/nfs/dbraw/zinc/99/46/55/181994655.db2.gz	RIBBWMJVJULDQV-UHFFFAOYSA-O	1	0	305.274	0.296	40	5		DCBBRO
C[N+]1(C[C@@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1	ZINC000002692815	395681820	/nfs/dbraw/zinc/68/18/20/395681820.db2.gz	SLJWLCJQRBGNKX-CABCVRRESA-N	1	0	324.397	0.681	40	5		DCBBRO
COC(=O)/C=C(\C[N+](C)(C)C/C(=C/C(=O)OC)OC)OC	ZINC000031924481	182629052	/nfs/dbraw/zinc/62/90/52/182629052.db2.gz	VXKMQWXGOLMNMK-NTLHZVPKSA-N	1	0	302.347	0.469	40	5		DCBBRO
C[NH+](C)CCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O	ZINC000040398623	183061748	/nfs/dbraw/zinc/06/17/48/183061748.db2.gz	QBMCSHMMRHUQDY-UHFFFAOYSA-N	1	0	313.361	0.377	40	5		DCBBRO
Cc1[nH]nc(NCC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1[N+](=O)[O-]	ZINC000006908648	415133906	/nfs/dbraw/zinc/13/39/06/415133906.db2.gz	ASUMNUDZEDVTDU-SNVBAGLBSA-N	1	0	308.342	0.345	40	5		DCBBRO
C[NH+]1CCN(CCCNC(=O)Cc2ccccc2[N+](=O)[O-])CC1	ZINC000022913946	182341316	/nfs/dbraw/zinc/34/13/16/182341316.db2.gz	UYVKZMIMIICJME-UHFFFAOYSA-N	1	0	320.393	0.891	40	5		DCBBRO
C=C1NC(NN)=[NH+][C@@H](c2ccc([N+](=O)[O-])o2)C1C(=O)OCC	ZINC000408732340	528617781	/nfs/dbraw/zinc/61/77/81/528617781.db2.gz	UTHNLQWPEIQOQS-JTQLQIEISA-N	1	0	309.282	0.489	40	5		DCBBRO
CC[NH+]1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000001473252	395680995	/nfs/dbraw/zinc/68/09/95/395680995.db2.gz	WGISUMVTKPEQFJ-CYBMUJFWSA-N	1	0	309.366	0.972	40	5		DCBBRO