smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)S(=O)(=O)[N-]C(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC001342019623	885867677	/nfs/dbraw/zinc/86/76/77/885867677.db2.gz	QNTKIHFXODULKY-UHFFFAOYSA-N	-1	0	277.262	-1.136	20	5		CABDRM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]N2CC(=O)N(C)C2=O)n1	ZINC001320656878	884440400	/nfs/dbraw/zinc/44/04/00/884440400.db2.gz	HTULJVIWFFOEPI-UHFFFAOYSA-N	-1	0	282.216	-1.133	20	5		CABDRM
O=C(Cn1cnc([N+](=O)[O-])n1)[N-]OCCN1CCCC1=O	ZINC001328829088	885027237	/nfs/dbraw/zinc/02/72/37/885027237.db2.gz	VDEXAFLTVCCCGA-UHFFFAOYSA-N	-1	0	298.259	-1.144	20	5		CABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCO)n1	ZINC001348136449	886065006	/nfs/dbraw/zinc/06/50/06/886065006.db2.gz	PTSLHPQWCSNJLZ-UHFFFAOYSA-N	-1	0	250.236	-1.401	20	5		CABDRM
COC[C@H](O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC001351374756	886208087	/nfs/dbraw/zinc/20/80/87/886208087.db2.gz	PYMRNVKPBWJXFH-ZCFIWIBFSA-N	-1	0	294.289	-1.386	20	5		CABDRM
COC[C@H](CO)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC001351373838	886209467	/nfs/dbraw/zinc/20/94/67/886209467.db2.gz	KGXHLNYJNIMPAE-LURJTMIESA-N	-1	0	294.289	-1.386	20	5		CABDRM
Cc1nn(C)c(C(=O)[N-]N2CC(=O)NC2=O)c1[N+](=O)[O-]	ZINC001457531922	892097798	/nfs/dbraw/zinc/09/77/98/892097798.db2.gz	VNCZEIUITZIHIH-UHFFFAOYSA-N	-1	0	282.216	-1.167	20	5		CABDRM
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCN(Cc2n[nH]c(=O)[n-]2)CC1	ZINC001472957922	892407859	/nfs/dbraw/zinc/40/78/59/892407859.db2.gz	IWADIJRSTUQQMO-HTQZYQBOSA-N	-1	0	296.287	-1.180	20	5		CABDRM
C[C@](O)(CNC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)[O-]	ZINC000090274868	949117854	/nfs/dbraw/zinc/11/78/54/949117854.db2.gz	LIBAGFUZCNRAJF-VIFPVBQESA-N	-1	0	272.217	-1.257	20	5		CABDRM
CC(CO)(CO)Cn1cc([N+](=O)[O-])c(-c2nnn[n-]2)n1	ZINC001575177858	952404262	/nfs/dbraw/zinc/40/42/62/952404262.db2.gz	NHERNYRGYNTPDR-UHFFFAOYSA-N	-1	0	283.248	-1.038	20	5		CABDRM
C[C@@H](O)[C@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000036971791	957250477	/nfs/dbraw/zinc/25/04/77/957250477.db2.gz	JHWAEIPEYRZTPN-XRGYYRRGSA-N	-1	0	272.217	-1.259	20	5		CABDRM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000050469614	957492487	/nfs/dbraw/zinc/49/24/87/957492487.db2.gz	KTJJEGNPMXXTMU-RNFRBKRXSA-N	-1	0	284.228	-1.162	20	5		CABDRM
C[C@@](O)(CNC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000090276314	958109197	/nfs/dbraw/zinc/10/91/97/958109197.db2.gz	CGDQYAWDTJNKAS-SECBINFHSA-N	-1	0	272.217	-1.257	20	5		CABDRM
O=C(Cn1cnc([N+](=O)[O-])n1)N[C@]1(C(=O)[O-])CCOC1	ZINC001605731720	972369759	/nfs/dbraw/zinc/36/97/59/972369759.db2.gz	UMZSTNDNFROXHU-SECBINFHSA-N	-1	0	285.216	-1.454	20	5		CABDRM
COC[C@]1(C(=O)[O-])CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCO1	ZINC001604558288	973605353	/nfs/dbraw/zinc/60/53/53/973605353.db2.gz	VPDRYSNWQNIWBT-XLDPMVHQSA-N	-1	0	288.256	-1.020	20	5		CABDRM
CCn1cc([N+](=O)[O-])c(C(=O)NC[C@H](O)C(=O)[O-])n1	ZINC001597899046	989767702	/nfs/dbraw/zinc/76/77/02/989767702.db2.gz	BXTWORUPFRRLOO-LURJTMIESA-N	-1	0	272.217	-1.014	20	5		CABDRM
NC(=O)[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000436568838	230323492	/nfs/dbraw/zinc/32/34/92/230323492.db2.gz	ZVXYFPAIGBTTKS-ZETCQYMHSA-N	-1	0	269.213	-1.124	20	5		CABDRM
Cn1nnc(C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])n1	ZINC000594769760	373105175	/nfs/dbraw/zinc/10/51/75/373105175.db2.gz	KLEBNEVXEZVUGT-UHFFFAOYSA-N	-1	0	299.272	-1.008	20	5		CABDRM
O=[N+]([O-])c1cccnc1S(=O)(=O)[N-]CCn1ncnn1	ZINC000594758590	373105689	/nfs/dbraw/zinc/10/56/89/373105689.db2.gz	HFXUIPRZAYSWSW-UHFFFAOYSA-N	-1	0	299.272	-1.045	20	5		CABDRM
C[C@@H](O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599239846	373172367	/nfs/dbraw/zinc/17/23/67/373172367.db2.gz	SHRCTDSVQHLIIK-RXMQYKEDSA-N	-1	0	264.263	-1.013	20	5		CABDRM
C[C@@H](CO)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599250018	373170619	/nfs/dbraw/zinc/17/06/19/373170619.db2.gz	ZDRHVZTWAFERIH-YFKPBYRVSA-N	-1	0	264.263	-1.013	20	5		CABDRM
CN(C)C(=O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599204702	373170674	/nfs/dbraw/zinc/17/06/74/373170674.db2.gz	FNDXYUCSZHKDMB-UHFFFAOYSA-N	-1	0	291.289	-1.305	20	5		CABDRM
C[C@H](CO)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599240508	373171423	/nfs/dbraw/zinc/17/14/23/373171423.db2.gz	ZDRHVZTWAFERIH-RXMQYKEDSA-N	-1	0	264.263	-1.013	20	5		CABDRM
C[C@H](O)C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599239847	373171490	/nfs/dbraw/zinc/17/14/90/373171490.db2.gz	SHRCTDSVQHLIIK-YFKPBYRVSA-N	-1	0	264.263	-1.013	20	5		CABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2COC[C@H]2O)n1	ZINC000599320095	373173844	/nfs/dbraw/zinc/17/38/44/373173844.db2.gz	BJYNAVBJPPMSAI-IYSWYEEDSA-N	-1	0	292.273	-1.634	20	5		CABDRM
NC(=O)[C@H](O)CNC(=O)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000618924090	373636840	/nfs/dbraw/zinc/63/68/40/373636840.db2.gz	QPYAXRKSAOPRBN-MRVPVSSYSA-N	-1	0	269.213	-1.124	20	5		CABDRM
NC(=O)[C@@H](O)CNC(=O)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000618924091	373637476	/nfs/dbraw/zinc/63/74/76/373637476.db2.gz	QPYAXRKSAOPRBN-QMMMGPOBSA-N	-1	0	269.213	-1.124	20	5		CABDRM
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCO[C@@H](c2nnn[n-]2)C1	ZINC000375788892	252204683	/nfs/dbraw/zinc/20/46/83/252204683.db2.gz	BAWZYOGSDOSMHO-FSDSQADBSA-N	-1	0	268.233	-1.235	20	5		CABDRM
O=C([O-])CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O	ZINC000353645300	228137783	/nfs/dbraw/zinc/13/77/83/228137783.db2.gz	VRAIERMKORRVJO-UHFFFAOYSA-N	-1	0	255.186	-1.043	20	5		CABDRM
NC(=O)[C@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1[O-]	ZINC000436726805	230322580	/nfs/dbraw/zinc/32/25/80/230322580.db2.gz	WFBWBIOHMMAHQD-LURJTMIESA-N	-1	0	269.213	-1.124	20	5		CABDRM
O=C(Cn1cc([N+](=O)[O-])ccc1=O)[N-]OCCO	ZINC000776581043	582112614	/nfs/dbraw/zinc/11/26/14/582112614.db2.gz	BZVPVTFRQIDROG-UHFFFAOYSA-N	-1	0	257.202	-1.203	20	5		CABDRM
Cn1c(C(=O)[N-]S(=O)(=O)CC(N)=O)ccc1[N+](=O)[O-]	ZINC000766925631	582125930	/nfs/dbraw/zinc/12/59/30/582125930.db2.gz	KEIFMNHWYPRBIZ-UHFFFAOYSA-N	-1	0	290.257	-1.522	20	5		CABDRM
NC(=O)CONC(=O)Nc1ccncc1[N+](=O)[O-]	ZINC000757806016	582145698	/nfs/dbraw/zinc/14/56/98/582145698.db2.gz	RRSUBZPZCCOFSP-UHFFFAOYSA-N	-1	0	255.190	-1.050	20	5		CABDRM
O=C(NCCn1cc([N+](=O)[O-])cn1)c1cc(=O)[nH][n-]1	ZINC000769381641	582152000	/nfs/dbraw/zinc/15/20/00/582152000.db2.gz	KNVDDWQPVIJNNK-UHFFFAOYSA-N	-1	0	266.217	-1.217	20	5		CABDRM
O=C([O-])CNC(=O)COC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000821531081	582182779	/nfs/dbraw/zinc/18/27/79/582182779.db2.gz	DJSFGUQYEPLUFF-UHFFFAOYSA-N	-1	0	287.188	-2.070	20	5		CABDRM
O=C([O-])CNC(=O)COC(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000821532645	582182929	/nfs/dbraw/zinc/18/29/29/582182929.db2.gz	UXAPDJQDGYHDDZ-UHFFFAOYSA-N	-1	0	286.200	-1.465	20	5		CABDRM
O=C([O-])[C@@H]1COCCN1C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000833193262	582205720	/nfs/dbraw/zinc/20/57/20/582205720.db2.gz	HZEANTNRTNUMOJ-LURJTMIESA-N	-1	0	285.216	-1.502	20	5		CABDRM
O=C([O-])N1CC(CNC(=O)Cn2cnc([N+](=O)[O-])n2)C1	ZINC000834012266	582208470	/nfs/dbraw/zinc/20/84/70/582208470.db2.gz	KJKORSJCPLBUJJ-UHFFFAOYSA-N	-1	0	284.232	-1.088	20	5		CABDRM
O=[N+]([O-])c1cccnc1S(=O)(=O)[N-]CCn1cnnn1	ZINC000849402344	582227750	/nfs/dbraw/zinc/22/77/50/582227750.db2.gz	ZDGGNPSKOHBHLA-UHFFFAOYSA-N	-1	0	299.272	-1.045	20	5		CABDRM
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC000851504231	582228813	/nfs/dbraw/zinc/22/88/13/582228813.db2.gz	UDMBZUDNJMEKII-HTQZYQBOSA-N	-1	0	296.301	-1.241	20	5		CABDRM
COC[C@@H](CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])OC	ZINC000853209012	582233017	/nfs/dbraw/zinc/23/30/17/582233017.db2.gz	FWKZHEQTIQAURE-XLPZGREQSA-N	-1	0	296.301	-1.241	20	5		CABDRM
O=C([O-])[C@H]1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)CCO1	ZINC000738546523	597371140	/nfs/dbraw/zinc/37/11/40/597371140.db2.gz	AQBLMQSFRCFSQY-ZCFIWIBFSA-N	-1	0	285.216	-1.502	20	5		CABDRM
O=C([O-])CNC(=O)Cn1cccc([N+](=O)[O-])c1=O	ZINC000739812086	599804997	/nfs/dbraw/zinc/80/49/97/599804997.db2.gz	HEUCWMOEBAPOBM-UHFFFAOYSA-N	-1	0	255.186	-1.043	20	5		CABDRM
O=C([O-])c1cc([N+](=O)[O-])c(=O)n(C[C@H](O)CO)c1	ZINC000740090091	600165859	/nfs/dbraw/zinc/16/58/59/600165859.db2.gz	RWNQDQOSJXIDPV-LURJTMIESA-N	-1	0	258.186	-1.192	20	5		CABDRM
CN(CCNC(=O)Cn1cnc([N+](=O)[O-])n1)C(=O)[O-]	ZINC000739693792	602340327	/nfs/dbraw/zinc/34/03/27/602340327.db2.gz	CGYYBDCQHBXITN-UHFFFAOYSA-N	-1	0	272.221	-1.088	20	5		CABDRM
O=C([O-])NCCCNC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000740653855	602345226	/nfs/dbraw/zinc/34/52/26/602345226.db2.gz	XVAHOOYLEAVHBE-UHFFFAOYSA-N	-1	0	272.221	-1.040	20	5		CABDRM
O=C(NC1CN(Cc2n[nH]c(=O)[n-]2)C1)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001030292290	656302431	/nfs/dbraw/zinc/30/24/31/656302431.db2.gz	BEFJMHLUSFMCMG-RNFRBKRXSA-N	-1	0	282.260	-1.524	20	5		CABDRM
O=C([O-])C[C@H](O)C(=O)Oc1cc[n+]([O-])cc1[N+](=O)[O-]	ZINC001229451640	775665146	/nfs/dbraw/zinc/66/51/46/775665146.db2.gz	IWAMKTKJXGXJQV-LURJTMIESA-N	-1	0	272.169	-1.031	20	5		CABDRM
C[N+](C)(C)CCOC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001224773082	775835742	/nfs/dbraw/zinc/83/57/42/775835742.db2.gz	DHIPNNZMLRUEPI-SSDOTTSWSA-O	-1	0	272.214	-1.294	20	5		CABDRM
CO[N-]C(=O)CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O	ZINC001289430058	778024082	/nfs/dbraw/zinc/02/40/82/778024082.db2.gz	QJAIVJZUGQEGLW-UHFFFAOYSA-N	-1	0	284.228	-1.450	20	5		CABDRM
CCO[N-]C(=O)CNC(=O)Cn1ccc(=O)c([N+](=O)[O-])c1	ZINC001164584666	780075519	/nfs/dbraw/zinc/07/55/19/780075519.db2.gz	NCZIICNZBNKOEX-UHFFFAOYSA-N	-1	0	298.255	-1.060	20	5		CABDRM
C[N+](C)(C)CCOC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001224775746	780435214	/nfs/dbraw/zinc/43/52/14/780435214.db2.gz	OASAXJVUNSISNA-IONNQARKSA-O	-1	0	278.281	-1.228	20	5		CABDRM
C[N+](C)(C)CCOC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001224775744	780434599	/nfs/dbraw/zinc/43/45/99/780434599.db2.gz	OASAXJVUNSISNA-CBAPKCEASA-O	-1	0	278.281	-1.228	20	5		CABDRM
C[N+](C)(C)CCOC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001224775747	780435083	/nfs/dbraw/zinc/43/50/83/780435083.db2.gz	OASAXJVUNSISNA-VXNVDRBHSA-O	-1	0	278.281	-1.228	20	5		CABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCOC2=O)n1	ZINC001351770901	886228802	/nfs/dbraw/zinc/22/88/02/886228802.db2.gz	XLMIFRNSFMTOTA-YFKPBYRVSA-N	-1	0	290.257	-1.078	20	5		CABDRM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CC[S@@](C)=O)n1	ZINC001331553314	885287270	/nfs/dbraw/zinc/28/72/70/885287270.db2.gz	NHZMRVRVXXVKQZ-QGZVFWFLSA-N	-1	0	296.330	-1.015	20	5		CABDRM
Cn1ncc([N+](=O)[O-])c1C(=O)[N-]N1CC(=O)N(C)C1=O	ZINC001341876320	885860620	/nfs/dbraw/zinc/86/06/20/885860620.db2.gz	LWIBSVFXHUOPGA-UHFFFAOYSA-N	-1	0	282.216	-1.133	20	5		CABDRM
CN(C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1)c1nnn[n-]1	ZINC001470570392	892321713	/nfs/dbraw/zinc/32/17/13/892321713.db2.gz	BOQGXJJNHSZBTN-UHFFFAOYSA-N	-1	0	279.216	-1.067	20	5		CABDRM
CO[N-]C(=O)CNC(=O)CCn1cc([N+](=O)[O-])cn1	ZINC001538747833	894449701	/nfs/dbraw/zinc/44/97/01/894449701.db2.gz	SQNJGKWGXUBCEX-UHFFFAOYSA-N	-1	0	271.233	-1.025	20	5		CABDRM
O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)[N-]OCCO	ZINC001556279111	894574986	/nfs/dbraw/zinc/57/49/86/894574986.db2.gz	RJKJTLBNTMFUHC-UHFFFAOYSA-N	-1	0	257.202	-1.203	20	5		CABDRM
O=C([O-])C1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C1	ZINC001601844249	971070360	/nfs/dbraw/zinc/07/03/60/971070360.db2.gz	RWHRHNIRZIFSAB-UHFFFAOYSA-N	-1	0	255.190	-1.271	20	5		CABDRM
Cn1ncc([N+](=O)[O-])c1C(=O)NC[C@](C)(O)C(=O)[O-]	ZINC001594586545	956002593	/nfs/dbraw/zinc/00/25/93/956002593.db2.gz	PWAQUKAGRDLCOE-VIFPVBQESA-N	-1	0	272.217	-1.106	20	5		CABDRM
O=C(Cn1cnc([N+](=O)[O-])n1)NC1(C(=O)[O-])CCOCC1	ZINC001594713790	956903283	/nfs/dbraw/zinc/90/32/83/956903283.db2.gz	FJJNDHDAFVOZHV-UHFFFAOYSA-N	-1	0	299.243	-1.064	20	5		CABDRM
O=C([O-])[C@@H](CO)NC(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000050469634	957492874	/nfs/dbraw/zinc/49/28/74/957492874.db2.gz	SIWJKMIGKXUSTI-RXMQYKEDSA-N	-1	0	258.190	-1.647	20	5		CABDRM
C[C@](CO)(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)[O-]	ZINC000313545793	963664947	/nfs/dbraw/zinc/66/49/47/963664947.db2.gz	ZINKSKFPILQITO-SECBINFHSA-N	-1	0	272.217	-1.257	20	5		CABDRM
C[C@@](CO)(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)[O-]	ZINC000313545795	963665307	/nfs/dbraw/zinc/66/53/07/963665307.db2.gz	ZINKSKFPILQITO-VIFPVBQESA-N	-1	0	272.217	-1.257	20	5		CABDRM
COC[C@@]1(C(=O)[O-])CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCO1	ZINC001604558287	973605029	/nfs/dbraw/zinc/60/50/29/973605029.db2.gz	VPDRYSNWQNIWBT-SOCHQFKDSA-N	-1	0	288.256	-1.020	20	5		CABDRM
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