smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1CCC[C@@H](C(=O)N2CC[C@@H](c3nn[n-]n3)C2)C1=O	ZINC001595086639	951736524	/nfs/dbraw/zinc/73/65/24/951736524.db2.gz	MCGPDYJHLMXOEF-RKDXNWHRSA-N	-2	1	322.325	-1.161	20	0		DAADML
COC(=O)[C@@](C)(CO)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC001593803903	954874876	/nfs/dbraw/zinc/87/48/76/954874876.db2.gz	CPPCUEGJVYZDOP-OIBJUYFYSA-N	-2	1	310.328	-1.706	20	0		DAADML
COC[C@@H]([N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)OC	ZINC001593958110	956458275	/nfs/dbraw/zinc/45/82/75/956458275.db2.gz	ZSUVCXOCJOCYDN-SFYZADRCSA-N	-2	1	310.328	-1.442	20	0		DAADML
CC(=O)NCCN(C(=O)CCCc1nn[n-]n1)[C@H](C)C(=O)[O-]	ZINC001588506701	958730805	/nfs/dbraw/zinc/73/08/05/958730805.db2.gz	NTBWOGZENJRVQX-MRVPVSSYSA-N	-2	1	312.330	-1.040	20	0		DAADML
C[N-]S(=O)(=O)c1cc(C(=O)N2CC(O)(C(=O)[O-])C2)co1	ZINC001571085809	961059566	/nfs/dbraw/zinc/05/95/66/961059566.db2.gz	UAUHIPHKHSYRQB-UHFFFAOYSA-N	-2	1	304.280	-1.541	20	0		DAADML
COC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)[O-]	ZINC001571097246	961183996	/nfs/dbraw/zinc/18/39/96/961183996.db2.gz	XXCQUHWJEZWTBU-ZCFIWIBFSA-N	-2	1	307.284	-1.426	20	0		DAADML
C[C@@H]1C[C@H](C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)O[C@H]1C(=O)[O-]	ZINC001571110936	961324457	/nfs/dbraw/zinc/32/44/57/961324457.db2.gz	AKLLBCUBGNBYNW-FNCVBFRFSA-N	-2	1	311.298	-1.022	20	0		DAADML
O=C([O-])C[C@H]1CS(=O)(=O)CCN1C(=O)CCc1nn[n-]n1	ZINC001571133744	961599773	/nfs/dbraw/zinc/59/97/73/961599773.db2.gz	WVDRBMSJKGOEPD-ZETCQYMHSA-N	-2	1	317.327	-1.767	20	0		DAADML
Cn1cc(S(=O)(=O)[N-][C@@](C)(CCF)C(=O)[O-])c(=O)[nH]c1=O	ZINC001571159186	961904324	/nfs/dbraw/zinc/90/43/24/961904324.db2.gz	BGRNQSIAVVNWOH-JTQLQIEISA-N	-2	1	323.302	-1.033	20	0		DAADML
COC[C@]1(C(=O)[O-])CN(C(=O)CCCc2nn[n-]n2)CCO1	ZINC001574142093	962583363	/nfs/dbraw/zinc/58/33/63/962583363.db2.gz	RXVLGTWBAVRPAS-LBPRGKRZSA-N	-2	1	313.314	-1.149	20	0		DAADML
COC[C@@](C)([N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)OC	ZINC001604507820	973442627	/nfs/dbraw/zinc/44/26/27/973442627.db2.gz	QLKOSCFJBAKLON-GZMMTYOYSA-N	-2	1	324.355	-1.052	20	0		DAADML
C[C@@H](/C=C/C(=O)[O-])[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001592211644	977263190	/nfs/dbraw/zinc/26/31/90/977263190.db2.gz	MIRNTECXCCOFIY-YUDCMIJISA-N	-2	1	303.296	-1.207	20	0		DAADML
CS(C)(=O)=NS(=O)(=O)[N-]CCn1cc(C(=O)[O-])nn1	ZINC001599781892	992375679	/nfs/dbraw/zinc/37/56/79/992375679.db2.gz	XPIMQVDHUQQOEX-UHFFFAOYSA-N	-2	1	311.345	-1.462	20	0		DAADML
Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)C(=O)[O-]	ZINC000354981158	373065814	/nfs/dbraw/zinc/06/58/14/373065814.db2.gz	KLKBLBHHAKUTJL-UHFFFAOYSA-N	-2	1	309.325	-1.364	20	0		DAADML
CO[C@@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC000230104436	373313838	/nfs/dbraw/zinc/31/38/38/373313838.db2.gz	ZFOBOIUHDZZXCG-LURJTMIESA-N	-2	1	321.311	-2.538	20	0		DAADML
COC(=O)c1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])o1	ZINC000274923881	130275011	/nfs/dbraw/zinc/27/50/11/130275011.db2.gz	NJPFNRBXPXZNIA-YFKPBYRVSA-N	-2	1	320.279	-1.327	20	0		DAADML
CCOC(=O)CS(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)OC	ZINC001195992200	782090628	/nfs/dbraw/zinc/09/06/28/782090628.db2.gz	XGLCQAKMIVSOFD-ZETCQYMHSA-N	-2	1	311.312	-1.125	20	0		DAADML
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]C[C@@H](OC)C(=O)[O-]	ZINC000548540126	341265913	/nfs/dbraw/zinc/26/59/13/341265913.db2.gz	BAWFPDFGHVHLPV-SSDOTTSWSA-N	-2	1	321.311	-1.036	20	0		DAADML
CN(C)CCN(CC(=O)[O-])C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000739607319	596984751	/nfs/dbraw/zinc/98/47/51/596984751.db2.gz	SAUBJMKLSDRWFD-UHFFFAOYSA-N	-2	1	322.325	-1.454	20	0		DAADML
O=C([O-])C[C@@H]1C(=O)NCCN1C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000739634975	600570193	/nfs/dbraw/zinc/57/01/93/600570193.db2.gz	PQGVWWSXELDEAW-MRVPVSSYSA-N	-2	1	324.293	-2.272	20	0		DAADML
O=C([O-])C[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)CCO1	ZINC000833215832	601668044	/nfs/dbraw/zinc/66/80/44/601668044.db2.gz	BMMBKASMXRYGPA-SECBINFHSA-N	-2	1	311.294	-1.371	20	0		DAADML
COC(=O)[C@@H](C)CS(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)OC	ZINC000831060370	601773873	/nfs/dbraw/zinc/77/38/73/601773873.db2.gz	UBKKVASPWFEHED-BQBZGAKWSA-N	-2	1	311.312	-1.269	20	0		DAADML
COCCN(CC(=O)N1CCO[C@H](c2nn[n-]n2)C1)C(=O)[O-]	ZINC000739821857	603112623	/nfs/dbraw/zinc/11/26/23/603112623.db2.gz	GVYWORMOGNFGOG-QMMMGPOBSA-N	-2	1	314.302	-1.274	20	0		DAADML
O=C([O-])N1C[C@H](O)C[C@H]1C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000831271597	603772066	/nfs/dbraw/zinc/77/20/66/603772066.db2.gz	DGBSFWCTWPEMDT-CSMHCCOUSA-N	-2	1	312.286	-1.787	20	0		DAADML
O=C([O-])N1CC(OCC(=O)N2CCO[C@@H](c3nn[n-]n3)C2)C1	ZINC000831859068	604003988	/nfs/dbraw/zinc/00/39/88/604003988.db2.gz	RJCLWNSYVZTHOP-MRVPVSSYSA-N	-2	1	312.286	-1.522	20	0		DAADML
O=C([O-])N1CC(OCC(=O)N2CCO[C@H](c3nn[n-]n3)C2)C1	ZINC000831859069	604004097	/nfs/dbraw/zinc/00/40/97/604004097.db2.gz	RJCLWNSYVZTHOP-QMMMGPOBSA-N	-2	1	312.286	-1.522	20	0		DAADML
O=C([O-])NCC(=O)NCC(=O)NC1(c2nn[n-]n2)CCCC1	ZINC000834197362	605386137	/nfs/dbraw/zinc/38/61/37/605386137.db2.gz	SEILIVVNLZUZKK-UHFFFAOYSA-N	-2	1	311.302	-1.531	20	0		DAADML
O=C([O-])NCC(=O)NCC(=O)N1CCC[C@H](c2nn[n-]n2)C1	ZINC000834194095	605398908	/nfs/dbraw/zinc/39/89/08/605398908.db2.gz	KINGLLHGOHMCNA-ZETCQYMHSA-N	-2	1	311.302	-1.711	20	0		DAADML
NC(=O)CN(CC(N)=O)C(=O)c1ccc(NC(=O)[O-])cc1[O-]	ZINC000833985548	605647000	/nfs/dbraw/zinc/64/70/00/605647000.db2.gz	QVCIQGSOUBZFDP-UHFFFAOYSA-N	-2	1	310.266	-1.105	20	0		DAADML
Cc1n[nH]c(C(=O)NC2CN(Cc3nc(=O)n(C)[n-]3)C2)c1[O-]	ZINC001030225220	663171378	/nfs/dbraw/zinc/17/13/78/663171378.db2.gz	RQJFARGSFFVXDT-UHFFFAOYSA-N	-2	1	307.314	-1.540	20	0		DAADML
CC[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC000087499096	664124939	/nfs/dbraw/zinc/12/49/39/664124939.db2.gz	KCBLISNZQXIOGO-SSDOTTSWSA-N	-2	1	319.339	-1.527	20	0		DAADML
Cc1n[nH]c(C(=O)NC[C@H]2CCN2Cc2nc(=O)n(C)[n-]2)c1[O-]	ZINC001038164854	664612370	/nfs/dbraw/zinc/61/23/70/664612370.db2.gz	NQIXMSLHUMMSFC-MRVPVSSYSA-N	-2	1	321.341	-1.150	20	0		DAADML
CC(C)C[C@H](NC(=O)CN)C(=O)NCCOP(=O)([O-])[O-]	ZINC001220220733	780190826	/nfs/dbraw/zinc/19/08/26/780190826.db2.gz	COIQVESRIOMZMY-QMMMGPOBSA-N	-2	1	311.275	-1.299	20	0		DAADML
CC(=O)c1cnc(=O)[n-]c1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001226240076	780330898	/nfs/dbraw/zinc/33/08/98/780330898.db2.gz	HYBYVVRTIQAROE-ZCFIWIBFSA-N	-3	1	322.166	-1.240	20	0		DAADML
O=C([O-])C[C@H](O)C(=O)Oc1[n-]c(=O)nc2c(=O)[nH]c(=O)[nH]c12	ZINC001226888011	780335176	/nfs/dbraw/zinc/33/51/76/780335176.db2.gz	MGHNIVGEBPYKMV-REOHCLBHSA-N	-2	1	312.194	-1.722	20	0		DAADML
O=C([O-])C[C@@H](O)C(=O)Oc1cc(=O)[n-]c(N2CCOCC2)n1	ZINC001226721782	780335849	/nfs/dbraw/zinc/33/58/49/780335849.db2.gz	INSNSEPCZJJNJI-SSDOTTSWSA-N	-2	1	313.266	-1.240	20	0		DAADML
O=C([O-])C[C@@H](C(=O)Oc1nc(=O)[nH]c(=O)[n-]1)[C@H](O)C(=O)[O-]	ZINC001227569920	780342335	/nfs/dbraw/zinc/34/23/35/780342335.db2.gz	HDOMNFKPHIQLFJ-FONMRSAGSA-N	-3	1	303.183	-2.275	20	0		DAADML
O=C([O-])C[C@@H](C(=O)Oc1nc(=O)[nH]c(=O)[n-]1)[C@@H](O)C(=O)[O-]	ZINC001227569928	780342703	/nfs/dbraw/zinc/34/27/03/780342703.db2.gz	HDOMNFKPHIQLFJ-VVJJHMBFSA-N	-3	1	303.183	-2.275	20	0		DAADML
COC(=O)c1nc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])n[n-]1	ZINC001228309885	780347242	/nfs/dbraw/zinc/34/72/42/780347242.db2.gz	BLPNSQUEYJDVBL-NQXXGFSBSA-N	-3	1	317.210	-1.967	20	0		DAADML
Cn1c2nc(OC(=O)[C@@H](O)CC(=O)[O-])[n-]c2c(=O)n(C)c1=O	ZINC001229709703	780358946	/nfs/dbraw/zinc/35/89/46/780358946.db2.gz	ZPDUOYFNPSDIOI-BYPYZUCNSA-N	-2	1	312.238	-2.299	20	0		DAADML
Cn1c2[n-]c(OC(=O)[C@@H](O)CC(=O)[O-])nc2c(=O)n(C)c1=O	ZINC001229709703	780358958	/nfs/dbraw/zinc/35/89/58/780358958.db2.gz	ZPDUOYFNPSDIOI-BYPYZUCNSA-N	-2	1	312.238	-2.299	20	0		DAADML
COC(=O)c1c[n-]c(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])n1	ZINC001230281897	780362761	/nfs/dbraw/zinc/36/27/61/780362761.db2.gz	KNSZEBUHMLMNSK-FBCQKBJTSA-N	-3	1	316.222	-1.362	20	0		DAADML
O=C([O-])C[C@@H](C(=O)Oc1n[nH]cc2nncc1-2)[C@H](O)C(=O)[O-]	ZINC001230901790	780374786	/nfs/dbraw/zinc/37/47/86/780374786.db2.gz	UOPNDOSHEXIUSV-VHWMUFPASA-N	-2	1	310.222	-1.205	20	0		DAADML
O=C(NCCNc1nccn2nnnc12)c1nnc([O-])[n-]c1=O	ZINC001094253084	781533996	/nfs/dbraw/zinc/53/39/96/781533996.db2.gz	CJIWFSZOCMGBRY-UHFFFAOYSA-N	-2	1	318.257	-2.043	20	0		DAADML
O=C(Cn1nn[n-]c1=S)Nc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001177743206	781639918	/nfs/dbraw/zinc/63/99/18/781639918.db2.gz	LRPJKIGRQAFUFQ-UHFFFAOYSA-N	-2	1	309.271	-1.370	20	0		DAADML
O=C([O-])C1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCOCC1	ZINC001327629445	917032104	/nfs/dbraw/zinc/03/21/04/917032104.db2.gz	MTQATGCXTYMCPT-UHFFFAOYSA-N	-2	1	311.294	-1.323	20	0		DAADML
COC(=O)[C@H](CO)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000037656519	948838066	/nfs/dbraw/zinc/83/80/66/948838066.db2.gz	AIOVDUDUNYJZJW-QMMMGPOBSA-N	-2	1	310.328	-1.849	20	0		DAADML
O=C([O-])[C@@H]1CS(=O)(=O)CCN1C(=O)CCc1nn[n-]n1	ZINC001594960225	955009773	/nfs/dbraw/zinc/00/97/73/955009773.db2.gz	SXURNJMNGZZFLR-LURJTMIESA-N	-2	1	303.300	-2.158	20	0		DAADML
COCCN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001594001831	956936282	/nfs/dbraw/zinc/93/62/82/956936282.db2.gz	RKQZKWPNVBCOJD-UHFFFAOYSA-N	-2	1	321.311	-1.082	20	0		DAADML
COCCN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001594001831	956936287	/nfs/dbraw/zinc/93/62/87/956936287.db2.gz	RKQZKWPNVBCOJD-UHFFFAOYSA-N	-2	1	321.311	-1.082	20	0		DAADML
Cn1cc(S(=O)(=O)[N-][C@H](CO)C(=O)[O-])c(=O)n(C)c1=O	ZINC000021012564	957148434	/nfs/dbraw/zinc/14/84/34/957148434.db2.gz	OQFSHQCRLIDOCX-RXMQYKEDSA-N	-2	1	307.284	-3.192	20	0		DAADML
Cn1cc(S(=O)(=O)[N-]CC2(C(=O)[O-])CC2)c(=O)n(C)c1=O	ZINC000167000363	959328201	/nfs/dbraw/zinc/32/82/01/959328201.db2.gz	XXCYXTZLBXFFBD-UHFFFAOYSA-N	-2	1	317.323	-1.773	20	0		DAADML
O=C([O-])[C@@H]1CN(C(=O)CNC(=O)c2ncccc2[O-])CCO1	ZINC001574322952	960837556	/nfs/dbraw/zinc/83/75/56/960837556.db2.gz	ZPVAPULJIKSGLE-VIFPVBQESA-N	-2	1	309.278	-1.171	20	0		DAADML
O=C([O-])[C@H]1C[C@H](O)CN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC001571159406	961907349	/nfs/dbraw/zinc/90/73/49/961907349.db2.gz	GWISMLGKIZIWJA-IUCAKERBSA-N	-2	1	323.305	-1.189	20	0		DAADML
COC[C@@]1(C(=O)[O-])CN(C(=O)CCCc2nn[n-]n2)CCO1	ZINC001574142092	962583524	/nfs/dbraw/zinc/58/35/24/962583524.db2.gz	RXVLGTWBAVRPAS-GFCCVEGCSA-N	-2	1	313.314	-1.149	20	0		DAADML
O=C([O-])C1(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CCOCC1	ZINC001605916129	972790374	/nfs/dbraw/zinc/79/03/74/972790374.db2.gz	JMQKWNFEKZWPMP-MRVPVSSYSA-N	-2	1	311.298	-1.019	20	0		DAADML
C[C@@H](/C=C\C(=O)[O-])[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001592211642	977263305	/nfs/dbraw/zinc/26/33/05/977263305.db2.gz	MIRNTECXCCOFIY-SYDCGGLASA-N	-2	1	303.296	-1.207	20	0		DAADML
C[C@H](/C=C/C(=O)[O-])[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001592211637	977263382	/nfs/dbraw/zinc/26/33/82/977263382.db2.gz	MIRNTECXCCOFIY-FCJGRKLLSA-N	-2	1	303.296	-1.207	20	0		DAADML
Cn1cc(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CC2)c(=O)[nH]c1=O	ZINC001574221057	983197158	/nfs/dbraw/zinc/19/71/58/983197158.db2.gz	UFEJOPWVRCCKFH-ZETCQYMHSA-N	-2	1	303.296	-1.373	20	0		DAADML
CCN(CCNC(=O)[C@H]1C[C@H]1C(=O)[O-])Cc1nc(=O)n(C)[n-]1	ZINC001596332306	983770054	/nfs/dbraw/zinc/77/00/54/983770054.db2.gz	HQKKVWFONYSPGS-DTWKUNHWSA-N	-2	1	311.342	-1.233	20	0		DAADML
CCOC(=O)[C@H](COC)[N-]S(=O)(=O)N(C)CCC(=O)[O-]	ZINC001596687244	984788025	/nfs/dbraw/zinc/78/80/25/984788025.db2.gz	BCFQPYNPHNLTMI-QMMMGPOBSA-N	-2	1	312.344	-1.195	20	0		DAADML
C[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@@H](C(=O)[O-])O1	ZINC001599853840	989057302	/nfs/dbraw/zinc/05/73/02/989057302.db2.gz	PWIGSEUDYVLUOU-BDAKNGLRSA-N	-2	1	311.294	-1.373	20	0		DAADML
CN(C)[S@@](C)(=O)=NS(=O)(=O)[N-]CC(=O)NCC(=O)[O-]	ZINC001598283832	991177502	/nfs/dbraw/zinc/17/75/02/991177502.db2.gz	RYFXPHOQSQSFMO-SFHVURJKSA-N	-2	1	316.361	-2.404	20	0		DAADML
C[C@H](OC(=O)c1cc(=O)[n-]c(N(C)C)n1)C(=O)NCC(=O)[O-]	ZINC001593564002	995654304	/nfs/dbraw/zinc/65/43/04/995654304.db2.gz	DPLLJHDXCAUZPM-LURJTMIESA-N	-2	1	312.282	-1.006	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N2CC[C@@](O)(C(=O)[O-])C2)[n-]n1	ZINC001598951949	998170642	/nfs/dbraw/zinc/17/06/42/998170642.db2.gz	NALGSFJQXATFOC-JTQLQIEISA-N	-2	1	319.295	-1.594	20	0		DAADML
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COc1nc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(=O)[nH]1	ZINC001227000371	780337326	/nfs/dbraw/zinc/33/73/26/780337326.db2.gz	JNOVLGOGAMJUGB-SPGJFGJESA-N	-2	1	316.222	-1.367	20	0		DAADML
COc1nc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(=O)[nH]1	ZINC001227000370	780337926	/nfs/dbraw/zinc/33/79/26/780337926.db2.gz	JNOVLGOGAMJUGB-RNHFCUEFSA-N	-2	1	316.222	-1.367	20	0		DAADML
Cc1nnc(=S)[nH]c1OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001227602575	780342373	/nfs/dbraw/zinc/34/23/73/780342373.db2.gz	SUBNZVUWHLJWAN-INEUFUBQSA-N	-2	1	317.279	-1.089	20	0		DAADML
Cc1nnc(=S)[nH]c1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001227602577	780343321	/nfs/dbraw/zinc/34/33/21/780343321.db2.gz	SUBNZVUWHLJWAN-UJURSFKZSA-N	-2	1	317.279	-1.089	20	0		DAADML
COC(=O)c1nc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])n[n-]1	ZINC001228309887	780347429	/nfs/dbraw/zinc/34/74/29/780347429.db2.gz	BLPNSQUEYJDVBL-UCORVYFPSA-N	-3	1	317.210	-1.967	20	0		DAADML
COC(=O)c1nc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])n[n-]1	ZINC001228309892	780348209	/nfs/dbraw/zinc/34/82/09/780348209.db2.gz	BLPNSQUEYJDVBL-WVZVXSGGSA-N	-3	1	317.210	-1.967	20	0		DAADML
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NC(=O)c1nc[n-]c(=O)c1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001234471434	780408181	/nfs/dbraw/zinc/40/81/81/780408181.db2.gz	CRONMRYCLKVOGU-GSVOUGTGSA-N	-3	1	323.154	-2.343	20	0		DAADML
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COC(=O)[C@H](CCC(=O)[O-])[N-]S(=O)(=O)CS(C)(=O)=O	ZINC001260597242	780532408	/nfs/dbraw/zinc/53/24/08/780532408.db2.gz	YQGDBFSSUYMXJU-LURJTMIESA-N	-2	1	317.341	-1.686	20	0		DAADML
CCO[N-]C(=O)CNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001328727259	917107166	/nfs/dbraw/zinc/10/71/66/917107166.db2.gz	MVHWUOQEERIPAJ-UHFFFAOYSA-N	-2	1	320.309	-1.536	20	0		DAADML
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COC(=O)c1cc(S(=O)(=O)N2CCOC[C@@H]2C(=O)[O-])[n-]n1	ZINC001593875267	955659848	/nfs/dbraw/zinc/65/98/48/955659848.db2.gz	FAFLHUPJLKOETE-SSDOTTSWSA-N	-2	1	319.295	-1.330	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N2CCOC[C@@H]2C(=O)[O-])n[n-]1	ZINC001593875267	955659852	/nfs/dbraw/zinc/65/98/52/955659852.db2.gz	FAFLHUPJLKOETE-SSDOTTSWSA-N	-2	1	319.295	-1.330	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N2CCOC[C@H]2C(=O)[O-])[n-]n1	ZINC001593875268	955659945	/nfs/dbraw/zinc/65/99/45/955659945.db2.gz	FAFLHUPJLKOETE-ZETCQYMHSA-N	-2	1	319.295	-1.330	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N2CCOC[C@H]2C(=O)[O-])n[n-]1	ZINC001593875268	955659953	/nfs/dbraw/zinc/65/99/53/955659953.db2.gz	FAFLHUPJLKOETE-ZETCQYMHSA-N	-2	1	319.295	-1.330	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N[C@@]2(C(=O)[O-])CCOC2)[n-]n1	ZINC001593875521	955664335	/nfs/dbraw/zinc/66/43/35/955664335.db2.gz	ZXSQGTBZVAGAII-JTQLQIEISA-N	-2	1	319.295	-1.282	20	0		DAADML
COC(=O)c1cc(S(=O)(=O)N[C@@]2(C(=O)[O-])CCOC2)n[n-]1	ZINC001593875521	955664347	/nfs/dbraw/zinc/66/43/47/955664347.db2.gz	ZXSQGTBZVAGAII-JTQLQIEISA-N	-2	1	319.295	-1.282	20	0		DAADML
COC[C@H]([N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1)C(=O)OC	ZINC001593957679	956450299	/nfs/dbraw/zinc/45/02/99/956450299.db2.gz	SAOVGDAEPCZFEG-VIFPVBQESA-N	-2	1	324.355	-1.195	20	0		DAADML
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Cn1cc(S(=O)(=O)[N-]C[C@H](O)C(=O)[O-])c(=O)n(C)c1=O	ZINC000090262705	958105302	/nfs/dbraw/zinc/10/53/02/958105302.db2.gz	RHCXQXHLKGJHQD-YFKPBYRVSA-N	-2	1	307.284	-3.192	20	0		DAADML
CC(=O)NCCN(C(=O)CCCc1nn[n-]n1)[C@@H](C)C(=O)[O-]	ZINC001588506702	958730608	/nfs/dbraw/zinc/73/06/08/958730608.db2.gz	NTBWOGZENJRVQX-QMMMGPOBSA-N	-2	1	312.330	-1.040	20	0		DAADML
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Cn1cc(S(=O)(=O)[N-][C@@]2(C(=O)[O-])CCOC2)c(=O)[nH]c1=O	ZINC001605501035	973666748	/nfs/dbraw/zinc/66/67/48/973666748.db2.gz	BYWCHZPYJPWWMB-JTQLQIEISA-N	-2	1	319.295	-1.992	20	0		DAADML
O=C([O-])c1cnc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cn1	ZINC001606536534	974058706	/nfs/dbraw/zinc/05/87/06/974058706.db2.gz	QFMYZOFOUXNJOG-MRVPVSSYSA-N	-2	1	305.254	-1.098	20	0		DAADML
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CCOC(=O)[C@@H](CO)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC001603780405	974237716	/nfs/dbraw/zinc/23/77/16/974237716.db2.gz	OVBAOEVVIFEKKW-SFYZADRCSA-N	-2	1	310.328	-1.706	20	0		DAADML
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COC[C@H](NS(=O)(=O)c1cc(C(=O)OC)n[n-]1)C(=O)[O-]	ZINC001573991362	983150493	/nfs/dbraw/zinc/15/04/93/983150493.db2.gz	WSCLCSYVHHJCBJ-LURJTMIESA-N	-2	1	307.284	-1.426	20	0		DAADML
COC[C@H](NS(=O)(=O)c1cc(C(=O)OC)[n-]n1)C(=O)[O-]	ZINC001573991362	983150499	/nfs/dbraw/zinc/15/04/99/983150499.db2.gz	WSCLCSYVHHJCBJ-LURJTMIESA-N	-2	1	307.284	-1.426	20	0		DAADML
CCN(CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-])Cc1nc(=O)n(C)[n-]1	ZINC001596332308	983770086	/nfs/dbraw/zinc/77/00/86/983770086.db2.gz	HQKKVWFONYSPGS-IUCAKERBSA-N	-2	1	311.342	-1.233	20	0		DAADML
CS(C)(=O)=NS(=O)(=O)[N-][C@@H](CC1OCCO1)C(=O)[O-]	ZINC001599781440	992369355	/nfs/dbraw/zinc/36/93/55/992369355.db2.gz	NJZMGMBQLVIJLD-LURJTMIESA-N	-2	1	316.357	-1.235	20	0		DAADML
CN1C[C@@H](C(=O)[O-])N(Cc2nc3c(c(=O)[n-]2)COCC3)CC1=O	ZINC001598566616	993153062	/nfs/dbraw/zinc/15/30/62/993153062.db2.gz	YJZQFYWVDLALAG-JTQLQIEISA-N	-2	1	322.321	-1.018	20	0		DAADML
COC(=O)[C@H](CC(=O)[O-])[N-]S(=O)(=O)[C@H](C)C(=O)N(C)C	ZINC001598693553	995100617	/nfs/dbraw/zinc/10/06/17/995100617.db2.gz	FEPJUURVOYDYTG-RQJHMYQMSA-N	-2	1	310.328	-1.601	20	0		DAADML
COCC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)[O-]	ZINC001599219576	997642989	/nfs/dbraw/zinc/64/29/89/997642989.db2.gz	QPIDKXNEFXVYGJ-ZETCQYMHSA-N	-2	1	321.311	-1.036	20	0		DAADML
COCC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)[O-]	ZINC001599219575	997643137	/nfs/dbraw/zinc/64/31/37/997643137.db2.gz	QPIDKXNEFXVYGJ-SSDOTTSWSA-N	-2	1	321.311	-1.036	20	0		DAADML
CCO[N-]C(=O)C[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001192106190	781946307	/nfs/dbraw/zinc/94/63/07/781946307.db2.gz	JGUXQAMCPIGBPC-UHFFFAOYSA-N	-2	1	306.300	-2.168	20	0		DAADML
Cn1cc(S(=O)(=O)[N-]CCCC(=O)[O-])c(=O)n(C)c1=O	ZINC000019231671	372940315	/nfs/dbraw/zinc/94/03/15/372940315.db2.gz	AVUYHMRXRLXCGV-UHFFFAOYSA-N	-2	1	305.312	-1.773	20	0		DAADML
Cn1cc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CC2)c(=O)n(C)c1=O	ZINC000054504809	373032155	/nfs/dbraw/zinc/03/21/55/373032155.db2.gz	BMIJUAAFYSYFNQ-MRVPVSSYSA-N	-2	1	317.323	-1.775	20	0		DAADML
Cn1cnc(S(=O)(=O)[N-][C@H](CC(N)=O)C(=O)[O-])c1Cl	ZINC000274893364	130270891	/nfs/dbraw/zinc/27/08/91/130270891.db2.gz	GLJGRBFBRYPHBL-SCSAIBSYSA-N	-2	1	310.719	-1.320	20	0		DAADML
COC(=O)c1coc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])c1	ZINC000274981061	130278980	/nfs/dbraw/zinc/27/89/80/130278980.db2.gz	XTUQONDZWANQEL-LURJTMIESA-N	-2	1	320.279	-1.327	20	0		DAADML
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H](CO)C(=O)[O-]	ZINC000275148543	130296180	/nfs/dbraw/zinc/29/61/80/130296180.db2.gz	YEEQQKMYPPXFEK-LURJTMIESA-N	-2	1	307.284	-1.690	20	0		DAADML
Cc1cc(C(=O)NCCOCC(N)=O)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000443805443	545780585	/nfs/dbraw/zinc/78/05/85/545780585.db2.gz	SLXAHKPRTDZELM-UHFFFAOYSA-N	-2	1	321.293	-1.024	20	0		DAADML
COC(=O)[C@]1([N-]S(=O)(=O)N(C)CCC(=O)[O-])CCOC1	ZINC000831093974	601595315	/nfs/dbraw/zinc/59/53/15/601595315.db2.gz	MKTUSESZDYIYMU-JTQLQIEISA-N	-2	1	310.328	-1.441	20	0		DAADML
NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)NCCC(=O)[O-])o1	ZINC000819117003	597359554	/nfs/dbraw/zinc/35/95/54/597359554.db2.gz	PYEZRWXNSLIMPV-UHFFFAOYSA-N	-2	1	319.295	-1.752	20	0		DAADML
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COC[C@@](C)(CC(=O)[O-])NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000831549117	601299901	/nfs/dbraw/zinc/29/99/01/601299901.db2.gz	KFSVJQAHLDLWTK-CYBMUJFWSA-N	-2	1	313.310	-1.077	20	0		DAADML
COC(=O)C[C@@H]([N-]S(=O)(=O)C[C@@H](C)C(=O)[O-])C(=O)OC	ZINC000831133755	601773974	/nfs/dbraw/zinc/77/39/74/601773974.db2.gz	IBYCSCORLDXWPG-RNFRBKRXSA-N	-2	1	311.312	-1.269	20	0		DAADML
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COCCN(CC(=O)Nc1nc(S(C)(=O)=O)n[n-]1)C(=O)[O-]	ZINC000739826088	603142662	/nfs/dbraw/zinc/14/26/62/603142662.db2.gz	CFQCWLRSMHXYHC-UHFFFAOYSA-N	-2	1	321.315	-1.227	20	0		DAADML
COCCN(CC(=O)Nc1nnc(S(C)(=O)=O)[n-]1)C(=O)[O-]	ZINC000739826088	603142665	/nfs/dbraw/zinc/14/26/65/603142665.db2.gz	CFQCWLRSMHXYHC-UHFFFAOYSA-N	-2	1	321.315	-1.227	20	0		DAADML
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CCOC[C@@H](C(=O)[O-])N(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000829954450	604725896	/nfs/dbraw/zinc/72/58/96/604725896.db2.gz	HHDBALMNGBWNJE-VIFPVBQESA-N	-2	1	313.310	-1.125	20	0		DAADML
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