smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1cc(S(=O)(=O)[N-]CCn2ncnn2)c([N+](=O)[O-])n1	ZINC000339043606	372855452	/nfs/dbraw/zinc/85/54/52/372855452.db2.gz	PRWSWZABHLOVQD-UHFFFAOYSA-N	-1	1	316.303	-1.224	20	5		DABDMM
CNS(=O)(=O)CCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000275956007	373662133	/nfs/dbraw/zinc/66/21/33/373662133.db2.gz	KNXWQPCKPYNEFM-UHFFFAOYSA-N	-1	1	304.284	-1.026	20	5		DABDMM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCOCC(=O)[O-])n1	ZINC000600654778	373688125	/nfs/dbraw/zinc/68/81/25/373688125.db2.gz	FBPOSVJSJNZWRK-UHFFFAOYSA-N	-1	1	308.272	-1.292	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-]C[C@@H](O)C(=O)OC)c([N+](=O)[O-])n1	ZINC000352076422	263289826	/nfs/dbraw/zinc/28/98/26/263289826.db2.gz	JKFQCOTVVRMFMG-ZCFIWIBFSA-N	-1	1	322.299	-1.377	20	5		DABDMM
NC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000355596250	263321987	/nfs/dbraw/zinc/32/19/87/263321987.db2.gz	NZVAOLKQMUODLA-UHFFFAOYSA-N	-1	1	309.282	-1.062	20	5		DABDMM
NC(=O)[C@]1([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CCOC1	ZINC000584665134	337379691	/nfs/dbraw/zinc/37/96/91/337379691.db2.gz	AZAGBEYYGQAZEV-JTQLQIEISA-N	-1	1	316.295	-1.088	20	5		DABDMM
O=C(N[C@@H]1[C@H]2CN(Cc3n[nH]c(=O)[n-]3)C[C@H]21)[C@@H]1CC1[N+](=O)[O-]	ZINC001025775497	662531084	/nfs/dbraw/zinc/53/10/84/662531084.db2.gz	DGCVOAAEMISVAL-GBMPTNJUSA-N	-1	1	308.298	-1.278	20	5		DABDMM
CS(=O)(=O)NCCCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000031218602	373614542	/nfs/dbraw/zinc/61/45/42/373614542.db2.gz	MYGKIELVZIYMTI-UHFFFAOYSA-N	-1	1	318.311	-1.048	20	5		DABDMM
O=C(NCCN1CCNC(=O)C1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000278059508	373662208	/nfs/dbraw/zinc/66/22/08/373662208.db2.gz	MXAAWSFRWZLMQZ-UHFFFAOYSA-N	-1	1	309.282	-1.143	20	5		DABDMM
COC(=O)[C@H](CO)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000542754258	341019436	/nfs/dbraw/zinc/01/94/36/341019436.db2.gz	YZEFSVPLDWWHFO-LURJTMIESA-N	-1	1	305.268	-1.198	20	5		DABDMM
O=C(NCCN1C(=O)CNC1=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000265080234	526299024	/nfs/dbraw/zinc/29/90/24/526299024.db2.gz	QDDRNNMCQNFSHX-UHFFFAOYSA-N	-1	1	309.238	-1.023	20	5		DABDMM
NC(=O)COCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000533097823	545824827	/nfs/dbraw/zinc/82/48/27/545824827.db2.gz	FJDDMWIIDRKXPT-UHFFFAOYSA-N	-1	1	304.284	-1.230	20	5		DABDMM
NS(=O)(=O)CCNc1nccc(-c2nnn[n-]2)c1[N+](=O)[O-]	ZINC000822894827	606700288	/nfs/dbraw/zinc/70/02/88/606700288.db2.gz	HOLZMIALVJCZTI-UHFFFAOYSA-N	-1	1	314.287	-1.130	20	5		DABDMM
NS(=O)(=O)CCNc1nccc(-c2nn[n-]n2)c1[N+](=O)[O-]	ZINC000822894827	606700290	/nfs/dbraw/zinc/70/02/90/606700290.db2.gz	HOLZMIALVJCZTI-UHFFFAOYSA-N	-1	1	314.287	-1.130	20	5		DABDMM
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NN1CC(=O)[N-]C1=O	ZINC000752697753	663803775	/nfs/dbraw/zinc/80/37/75/663803775.db2.gz	QUCYRZDIFXFJIG-UHFFFAOYSA-N	-1	1	321.249	-1.092	20	5		DABDMM
CCO[N-]C(=O)CNS(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000859209261	663911835	/nfs/dbraw/zinc/91/18/35/663911835.db2.gz	ZUSZJNQTISTSPF-UHFFFAOYSA-N	-1	1	307.288	-1.326	20	5		DABDMM
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000577076349	373373923	/nfs/dbraw/zinc/37/39/23/373373923.db2.gz	QHCVCHUBAZHYEI-HTRCEHHLSA-N	-1	1	317.279	-1.417	20	5		DABDMM
CNS(=O)(=O)CCNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000275940605	373662254	/nfs/dbraw/zinc/66/22/54/373662254.db2.gz	XMUMDLNGYUFPKF-UHFFFAOYSA-N	-1	1	304.284	-1.026	20	5		DABDMM
COC(=O)[C@@H]1CNC(=O)CN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000344918966	263218286	/nfs/dbraw/zinc/21/82/86/263218286.db2.gz	YCLCBOQTJGQLFR-QMMMGPOBSA-N	-1	1	324.249	-1.191	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@@H]2COC[C@H]2O)c([N+](=O)[O-])n1	ZINC000565235372	341520977	/nfs/dbraw/zinc/52/09/77/341520977.db2.gz	OYHJMPAGHKWAJA-RNFRBKRXSA-N	-1	1	306.300	-1.151	20	5		DABDMM
Cn1cc([N+](=O)[O-])c(C(=O)n2ncc(-c3nn[n-]n3)c2N)n1	ZINC000826362657	608279173	/nfs/dbraw/zinc/27/91/73/608279173.db2.gz	CHKSUJKRHDAZMD-UHFFFAOYSA-N	-1	1	304.230	-1.024	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-]CCn2cnnn2)c([N+](=O)[O-])n1	ZINC000845951225	663885773	/nfs/dbraw/zinc/88/57/73/663885773.db2.gz	MPUGMHXTPURMHZ-UHFFFAOYSA-N	-1	1	316.303	-1.224	20	5		DABDMM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CC[N@@H+](C)CC(=O)[O-])n1	ZINC001598493813	992336452	/nfs/dbraw/zinc/33/64/52/992336452.db2.gz	BFVWPQDHOYYLKI-UHFFFAOYSA-N	-1	1	321.315	-1.377	20	5		DABDMM
COC(=O)[C@@H](CO)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000612633562	372867158	/nfs/dbraw/zinc/86/71/58/372867158.db2.gz	YZEFSVPLDWWHFO-ZCFIWIBFSA-N	-1	1	305.268	-1.198	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@H]2CCNC2=O)c([N+](=O)[O-])n1	ZINC000594791749	372994140	/nfs/dbraw/zinc/99/41/40/372994140.db2.gz	ODYINXVNXBCLBQ-LURJTMIESA-N	-1	1	303.300	-1.022	20	5		DABDMM
CNS(=O)(=O)CC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000525880577	263325130	/nfs/dbraw/zinc/32/51/30/263325130.db2.gz	PCLROJYYEZGSTL-UHFFFAOYSA-N	-1	1	324.340	-1.183	20	5		DABDMM
O=C(CNc1nccc(-c2nnn[n-]2)c1[N+](=O)[O-])NCCO	ZINC000823014461	606719984	/nfs/dbraw/zinc/71/99/84/606719984.db2.gz	NMKMRDJLNPGDDF-UHFFFAOYSA-N	-1	1	308.258	-1.310	20	5		DABDMM
O=C(CNc1nccc(-c2nn[n-]n2)c1[N+](=O)[O-])NCCO	ZINC000823014461	606719985	/nfs/dbraw/zinc/71/99/85/606719985.db2.gz	NMKMRDJLNPGDDF-UHFFFAOYSA-N	-1	1	308.258	-1.310	20	5		DABDMM
COC[C@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(N)=O	ZINC000758486671	663807716	/nfs/dbraw/zinc/80/77/16/663807716.db2.gz	SSZUBCSFQFWBLC-LURJTMIESA-N	-1	1	304.284	-1.232	20	5		DABDMM
COC[C@@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(N)=O	ZINC000758486675	663807766	/nfs/dbraw/zinc/80/77/66/663807766.db2.gz	SSZUBCSFQFWBLC-ZCFIWIBFSA-N	-1	1	304.284	-1.232	20	5		DABDMM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)N[C@@]2(C(=O)[O-])CCOC2)n1	ZINC000600653784	373688622	/nfs/dbraw/zinc/68/86/22/373688622.db2.gz	NUWMSGLYXKAXAU-VIFPVBQESA-N	-1	1	320.283	-1.150	20	5		DABDMM
CS(=O)(=O)NCCNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000274980745	130279198	/nfs/dbraw/zinc/27/91/98/130279198.db2.gz	LOQXCQBFUHYINK-UHFFFAOYSA-N	-1	1	304.284	-1.026	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@@H](CO)C(=O)OC)c([N+](=O)[O-])n1	ZINC000351958804	409465149	/nfs/dbraw/zinc/46/51/49/409465149.db2.gz	OOCCTKVCIHIKQT-LURJTMIESA-N	-1	1	322.299	-1.377	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@@H]2CNC(=O)C2)c([N+](=O)[O-])n1	ZINC000444206302	263230102	/nfs/dbraw/zinc/23/01/02/263230102.db2.gz	QHVQCWMOWXAGDA-LURJTMIESA-N	-1	1	303.300	-1.022	20	5		DABDMM
COC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000584282784	332210780	/nfs/dbraw/zinc/21/07/80/332210780.db2.gz	PBYQQMXZYPSUPX-UHFFFAOYSA-N	-1	1	312.238	-1.286	20	5		DABDMM
COC(=O)[C@H]1CNC(=O)CN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000344918963	545698598	/nfs/dbraw/zinc/69/85/98/545698598.db2.gz	YCLCBOQTJGQLFR-MRVPVSSYSA-N	-1	1	324.249	-1.191	20	5		DABDMM
O=C(CCn1cc[n-]c(=O)c1=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000768948836	663816112	/nfs/dbraw/zinc/81/61/12/663816112.db2.gz	UVXKXRVFWAPYLR-UHFFFAOYSA-N	-1	1	322.281	-1.152	20	5		DABDMM
CS(=O)(=O)NCCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000029682667	372786738	/nfs/dbraw/zinc/78/67/38/372786738.db2.gz	FWSBYMSUNXEKGZ-UHFFFAOYSA-N	-1	1	304.284	-1.438	20	5		DABDMM
CCS(=O)(=O)NCCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000031221712	373613555	/nfs/dbraw/zinc/61/35/55/373613555.db2.gz	LAHHOPOWRBITQZ-UHFFFAOYSA-N	-1	1	318.311	-1.048	20	5		DABDMM
O=C(NCCN1CCNC(=O)C1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000272650363	130050309	/nfs/dbraw/zinc/05/03/09/130050309.db2.gz	FHFHESUPEBYZLW-UHFFFAOYSA-N	-1	1	309.282	-1.143	20	5		DABDMM
O=C(NCCN1C(=O)CNC1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000274935390	130274796	/nfs/dbraw/zinc/27/47/96/130274796.db2.gz	COELMYYDJMVXDG-UHFFFAOYSA-N	-1	1	309.238	-1.023	20	5		DABDMM
O=C(CO)N1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000362374430	409340944	/nfs/dbraw/zinc/34/09/44/409340944.db2.gz	AZSZWMFJEMZNBH-UHFFFAOYSA-N	-1	1	310.266	-1.028	20	5		DABDMM
NC(=O)CN1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000361900402	263268477	/nfs/dbraw/zinc/26/84/77/263268477.db2.gz	GDKOPZBFBQCHHI-UHFFFAOYSA-N	-1	1	309.282	-1.062	20	5		DABDMM
CS(=O)(=O)NCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000525189569	263324073	/nfs/dbraw/zinc/32/40/73/263324073.db2.gz	CSIFHBYKDQMJRC-UHFFFAOYSA-N	-1	1	324.340	-1.183	20	5		DABDMM
Cn1ncc([N+](=O)[O-])c1C(=O)n1ncc(-c2nn[n-]n2)c1N	ZINC000826366520	609268422	/nfs/dbraw/zinc/26/84/22/609268422.db2.gz	MDPMFHUDXKUIDN-UHFFFAOYSA-N	-1	1	304.230	-1.024	20	5		DABDMM
O=C(NC1CN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1)[C@@H]1CC1[N+](=O)[O-]	ZINC000991293564	663135365	/nfs/dbraw/zinc/13/53/65/663135365.db2.gz	BPHCFPJHRGCOIU-PHDIDXHHSA-N	-1	1	324.253	-2.111	20	5		DABDMM
O=C(NC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1)c1n[nH]c(=O)[n-]c1=O	ZINC000996734559	663491586	/nfs/dbraw/zinc/49/15/86/663491586.db2.gz	IQTAIATUFPVYCL-PHDIDXHHSA-N	-1	1	324.253	-2.111	20	5		DABDMM
COC[C@@H](NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000600655110	373688840	/nfs/dbraw/zinc/68/88/40/373688840.db2.gz	IPVBRIMUVYVLTL-RXMQYKEDSA-N	-1	1	308.272	-1.294	20	5		DABDMM
COC[C@H](NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000600655111	373689179	/nfs/dbraw/zinc/68/91/79/373689179.db2.gz	IPVBRIMUVYVLTL-YFKPBYRVSA-N	-1	1	308.272	-1.294	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@H](CO)C(=O)OC)c([N+](=O)[O-])n1	ZINC000351958805	262556763	/nfs/dbraw/zinc/55/67/63/262556763.db2.gz	OOCCTKVCIHIKQT-ZCFIWIBFSA-N	-1	1	322.299	-1.377	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-][C@H]2CNC(=O)C2)c([N+](=O)[O-])n1	ZINC000444206303	263305660	/nfs/dbraw/zinc/30/56/60/263305660.db2.gz	QHVQCWMOWXAGDA-ZCFIWIBFSA-N	-1	1	303.300	-1.022	20	5		DABDMM
COC(=O)CNC(=O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000552013507	341360367	/nfs/dbraw/zinc/36/03/67/341360367.db2.gz	MPNOLHQVPNCGLA-UHFFFAOYSA-N	-1	1	312.238	-1.286	20	5		DABDMM
Cn1c(=O)c(-c2nn[n-]n2)c(-n2cc([N+](=O)[O-])cn2)n(C)c1=O	ZINC000822589933	606175142	/nfs/dbraw/zinc/17/51/42/606175142.db2.gz	DXRUEIOHBIBWJV-UHFFFAOYSA-N	-1	1	319.241	-1.642	20	5		DABDMM
NC(=O)[C@H](CO)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000796062967	663838419	/nfs/dbraw/zinc/83/84/19/663838419.db2.gz	SISULQIIHWRXBF-LURJTMIESA-N	-1	1	307.259	-1.142	20	5		DABDMM
CNC(=O)[C@H](O)C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000809838372	663848608	/nfs/dbraw/zinc/84/86/08/663848608.db2.gz	WMULXDPNZANQAG-ZCFIWIBFSA-N	-1	1	304.284	-1.625	20	5		DABDMM
Cn1cc([N+](=O)[O-])c(S(=O)(=O)N[C@]2(C(=O)[O-])CCOC2)n1	ZINC000600653781	373689108	/nfs/dbraw/zinc/68/91/08/373689108.db2.gz	NUWMSGLYXKAXAU-SECBINFHSA-N	-1	1	320.283	-1.150	20	5		DABDMM
O=C(CO)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000345107327	262532141	/nfs/dbraw/zinc/53/21/41/262532141.db2.gz	QDBINAVZROOMHC-UHFFFAOYSA-N	-1	1	310.266	-1.028	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-]C[C@H](O)C(=O)OC)c([N+](=O)[O-])n1	ZINC000352076421	262557697	/nfs/dbraw/zinc/55/76/97/262557697.db2.gz	JKFQCOTVVRMFMG-LURJTMIESA-N	-1	1	322.299	-1.377	20	5		DABDMM
CCn1cc(S(=O)(=O)[N-]Cc2nnn(C)n2)c([N+](=O)[O-])n1	ZINC000362986961	263289503	/nfs/dbraw/zinc/28/95/03/263289503.db2.gz	PGJPEAKGPKABGQ-UHFFFAOYSA-N	-1	1	316.303	-1.187	20	5		DABDMM
NC(=O)[C@@]1([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CCOC1	ZINC000584665135	337379733	/nfs/dbraw/zinc/37/97/33/337379733.db2.gz	AZAGBEYYGQAZEV-SNVBAGLBSA-N	-1	1	316.295	-1.088	20	5		DABDMM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000540903373	340950846	/nfs/dbraw/zinc/95/08/46/340950846.db2.gz	FBMUDNFYJJRCOW-LURJTMIESA-N	-1	1	305.268	-1.198	20	5		DABDMM
CNC(=O)[C@@H](O)C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000809838371	663848736	/nfs/dbraw/zinc/84/87/36/663848736.db2.gz	WMULXDPNZANQAG-LURJTMIESA-N	-1	1	304.284	-1.625	20	5		DABDMM