smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1[n-]nnc1=NC(=O)NN1CC(=O)[N-]C1=O	ZINC001310736251	884138035	/nfs/dbraw/zinc/13/80/35/884138035.db2.gz	DBMXMCLLTSEANY-UHFFFAOYSA-N	-2	1	254.210	-2.297	20	0		CAADML
O=C([O-])[C@]1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCOC1	ZINC001329964849	885159423	/nfs/dbraw/zinc/15/94/23/885159423.db2.gz	XWHNLFAALMUPQU-LBPRGKRZSA-N	-2	1	297.267	-1.713	20	0		CAADML
Cn1[n-]c(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cc1=O	ZINC001411770698	889763687	/nfs/dbraw/zinc/76/36/87/889763687.db2.gz	DTIISHYAMOQAPH-SSDOTTSWSA-N	-2	1	279.260	-1.148	20	0		CAADML
O=C(CCc1nn[n-]n1)N[C@@]1(C(=O)[O-])CCOC1	ZINC001601295795	970972442	/nfs/dbraw/zinc/97/24/42/970972442.db2.gz	BRPJKWKBQIPCTM-VIFPVBQESA-N	-2	1	255.234	-1.508	20	0		CAADML
O=C(CCc1nn[n-]n1)N[C@]1(C(=O)[O-])CCOC1	ZINC001601295794	970972887	/nfs/dbraw/zinc/97/28/87/970972887.db2.gz	BRPJKWKBQIPCTM-SECBINFHSA-N	-2	1	255.234	-1.508	20	0		CAADML
O=C([O-])CN1CCC[C@@H](C(=O)Nc2nnn[n-]2)C1=O	ZINC001595087527	951747641	/nfs/dbraw/zinc/74/76/41/951747641.db2.gz	PGVUOCKSGUZKGV-YFKPBYRVSA-N	-2	1	268.233	-1.539	20	0		CAADML
O=C([O-])CN1CCC[C@@H](C(=O)Nc2nn[n-]n2)C1=O	ZINC001595087527	951747648	/nfs/dbraw/zinc/74/76/48/951747648.db2.gz	PGVUOCKSGUZKGV-YFKPBYRVSA-N	-2	1	268.233	-1.539	20	0		CAADML
C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)C(=O)[O-])co1	ZINC001593798894	954841967	/nfs/dbraw/zinc/84/19/67/954841967.db2.gz	GOXUZOPARNWFRW-UHFFFAOYSA-N	-2	1	291.237	-1.002	20	0		CAADML
O=C([O-])C1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001594945036	954910335	/nfs/dbraw/zinc/91/03/35/954910335.db2.gz	AIACRFFRXLGCQJ-UHFFFAOYSA-N	-2	1	267.241	-1.530	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001593906065	955915780	/nfs/dbraw/zinc/91/57/80/955915780.db2.gz	XXIGHBYKGAIHLA-ZCFIWIBFSA-N	-2	1	285.260	-1.891	20	0		CAADML
CO[C@H](C(=O)[O-])C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001593906383	955921276	/nfs/dbraw/zinc/92/12/76/955921276.db2.gz	VWYCLPSIPUMYNA-RITPCOANSA-N	-2	1	271.233	-1.801	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001593906382	955921493	/nfs/dbraw/zinc/92/14/93/955921493.db2.gz	VWYCLPSIPUMYNA-PHDIDXHHSA-N	-2	1	271.233	-1.801	20	0		CAADML
Cn1[n-]c(COC(=O)c2cnc(C(=O)[O-])cn2)nc1=O	ZINC001594576751	955922788	/nfs/dbraw/zinc/92/27/88/955922788.db2.gz	GNOARVLSQFTLBZ-UHFFFAOYSA-N	-2	1	279.212	-1.046	20	0		CAADML
CO[C@](C)(C(=O)[O-])C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001593918079	956045808	/nfs/dbraw/zinc/04/58/08/956045808.db2.gz	LZFUKSBQYHHBJG-JTQLQIEISA-N	-2	1	299.287	-1.501	20	0		CAADML
C[C@@](O)(CNC(=O)CNC(=O)c1ncccc1[O-])C(=O)[O-]	ZINC001589139197	956256956	/nfs/dbraw/zinc/25/69/56/956256956.db2.gz	OLBJNWKTIQOMBC-GFCCVEGCSA-N	-2	1	297.267	-1.531	20	0		CAADML
O=C(CCn1cc[n-]c(=O)c1=O)N[C@H]1C[C@@H](C(=O)[O-])C1	ZINC001594690149	956743674	/nfs/dbraw/zinc/74/36/74/956743674.db2.gz	VMWCEDFVMAPPSE-OCAPTIKFSA-N	-2	1	281.268	-1.094	20	0		CAADML
C[C@H](CN(C)C(=O)COCC(=O)[O-])c1nn[n-]n1	ZINC001603149724	972245279	/nfs/dbraw/zinc/24/52/79/972245279.db2.gz	ANWNORCHYGGVNS-ZCFIWIBFSA-N	-2	1	257.250	-1.137	20	0		CAADML
O=C([O-])Cn1cccc(C(=O)Nc2nn[n-]n2)c1=O	ZINC001574748281	957715308	/nfs/dbraw/zinc/71/53/08/957715308.db2.gz	NPNDUPVFWZBUEG-UHFFFAOYSA-N	-2	1	264.201	-1.302	20	0		CAADML
O=C([O-])c1cc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)[nH]n1	ZINC001574789552	957800277	/nfs/dbraw/zinc/80/02/77/957800277.db2.gz	GOLVQSAZAQMGET-ZETCQYMHSA-N	-2	1	293.243	-1.165	20	0		CAADML
O=C([O-])c1cc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)[nH]n1	ZINC001574789551	957800326	/nfs/dbraw/zinc/80/03/26/957800326.db2.gz	GOLVQSAZAQMGET-SSDOTTSWSA-N	-2	1	293.243	-1.165	20	0		CAADML
O=C([O-])c1cc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)[nH]n1	ZINC001574790174	957804005	/nfs/dbraw/zinc/80/40/05/957804005.db2.gz	OCHCQYMRZOSWEF-ZETCQYMHSA-N	-2	1	293.243	-1.165	20	0		CAADML
O=C([O-])c1cnn(CC(=O)NCc2nn[n-]n2)c1	ZINC000095149497	958334863	/nfs/dbraw/zinc/33/48/63/958334863.db2.gz	IQMUISADCZAHCJ-UHFFFAOYSA-N	-2	1	251.206	-1.589	20	0		CAADML
C[C@@H](C(=O)[O-])C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001588585772	959306930	/nfs/dbraw/zinc/30/69/30/959306930.db2.gz	PAUPZKUWVMKDRQ-GSVOUGTGSA-N	-2	1	262.247	-1.133	20	0		CAADML
C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001573574602	959318783	/nfs/dbraw/zinc/31/87/83/959318783.db2.gz	OTKAHPDRLUVQOI-RXMQYKEDSA-N	-2	1	291.285	-1.373	20	0		CAADML
C[C@@](O)(CNC(=O)CCCc1nn[n-]n1)C(=O)[O-]	ZINC001573633654	959575393	/nfs/dbraw/zinc/57/53/93/959575393.db2.gz	NVMCFRQNWKPMJR-SECBINFHSA-N	-2	1	257.250	-1.526	20	0		CAADML
O=C([O-])COCC(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC001571030845	960498950	/nfs/dbraw/zinc/49/89/50/960498950.db2.gz	YXXVDXWAGFQPKW-LURJTMIESA-N	-2	1	287.301	-1.083	20	0		CAADML
Cn1cc(S(=O)(=O)[N-]C2(C(=O)[O-])CC2)c(=O)[nH]c1=O	ZINC001571035880	960532479	/nfs/dbraw/zinc/53/24/79/960532479.db2.gz	UBVPCLZLFTZLPD-UHFFFAOYSA-N	-2	1	289.269	-1.619	20	0		CAADML
Cn1[n-]c(CN2CCS(=O)(=O)C[C@H]2C(=O)[O-])nc1=O	ZINC001571037891	960547278	/nfs/dbraw/zinc/54/72/78/960547278.db2.gz	DDROISVELOTMHC-LURJTMIESA-N	-2	1	290.301	-2.208	20	0		CAADML
Cn1[n-]c(CN2CCS(=O)(=O)C[C@@H]2C(=O)[O-])nc1=O	ZINC001571037892	960547453	/nfs/dbraw/zinc/54/74/53/960547453.db2.gz	DDROISVELOTMHC-ZCFIWIBFSA-N	-2	1	290.301	-2.208	20	0		CAADML
C[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)[O-]	ZINC001571041507	960586811	/nfs/dbraw/zinc/58/68/11/960586811.db2.gz	ULAZXXSLAXXRDT-RXMQYKEDSA-N	-2	1	291.285	-1.515	20	0		CAADML
COC[C@@H](NC(=O)CNC(=O)c1ncccc1[O-])C(=O)[O-]	ZINC001571061378	960764192	/nfs/dbraw/zinc/76/41/92/960764192.db2.gz	JGYYVSZHOBKIBK-SSDOTTSWSA-N	-2	1	297.267	-1.267	20	0		CAADML
CCOC(=O)c1nc(CNC(=O)COCC(=O)[O-])n[n-]1	ZINC001573905926	961457355	/nfs/dbraw/zinc/45/73/55/961457355.db2.gz	WIJHEILDNJTCPS-UHFFFAOYSA-N	-2	1	286.244	-1.301	20	0		CAADML
CCOC(=O)c1n[n-]c(CNC(=O)COCC(=O)[O-])n1	ZINC001573905926	961457362	/nfs/dbraw/zinc/45/73/62/961457362.db2.gz	WIJHEILDNJTCPS-UHFFFAOYSA-N	-2	1	286.244	-1.301	20	0		CAADML
Cn1[nH]c(CN2C[C@H]3COC[C@@]3(C(=O)[O-])C2)nc1=O	ZINC001574467554	961585101	/nfs/dbraw/zinc/58/51/01/961585101.db2.gz	DEDCRTMDDAQQDH-CPCISQLKSA-N	-2	1	268.273	-1.359	20	0		CAADML
CN(C(=O)c1cc(C(=O)[O-])nn1C)c1nn[nH]n1	ZINC001573979901	961759324	/nfs/dbraw/zinc/75/93/24/961759324.db2.gz	QBZXYNUKOYTGLS-UHFFFAOYSA-N	-2	1	251.206	-1.092	20	0		CAADML
CN(C(=O)c1cc(C(=O)[O-])nn1C)c1nn[n-]n1	ZINC001573979901	961759326	/nfs/dbraw/zinc/75/93/26/961759326.db2.gz	QBZXYNUKOYTGLS-UHFFFAOYSA-N	-2	1	251.206	-1.092	20	0		CAADML
O=C(CCn1cc[n-]c(=O)c1=O)N[C@H]1C[C@H](C(=O)[O-])C1	ZINC001574526144	961881677	/nfs/dbraw/zinc/88/16/77/961881677.db2.gz	VMWCEDFVMAPPSE-ZKCHVHJHSA-N	-2	1	281.268	-1.094	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)NCCC(=O)[O-])[n-]n1	ZINC001574084708	962316219	/nfs/dbraw/zinc/31/62/19/962316219.db2.gz	BQXMKGMESPPIBE-UHFFFAOYSA-N	-2	1	277.258	-1.051	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)NCCC(=O)[O-])n[n-]1	ZINC001574084708	962316244	/nfs/dbraw/zinc/31/62/44/962316244.db2.gz	BQXMKGMESPPIBE-UHFFFAOYSA-N	-2	1	277.258	-1.051	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)[O-])[n-]n1	ZINC001574085329	962323748	/nfs/dbraw/zinc/32/37/48/962323748.db2.gz	SDWXJQAEADZIKA-UHFFFAOYSA-N	-2	1	277.258	-1.099	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)[O-])n[n-]1	ZINC001574085329	962323763	/nfs/dbraw/zinc/32/37/63/962323763.db2.gz	SDWXJQAEADZIKA-UHFFFAOYSA-N	-2	1	277.258	-1.099	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N(C)C[C@@H](C)c1nn[n-]n1	ZINC001574101781	962398157	/nfs/dbraw/zinc/39/81/57/962398157.db2.gz	NNJBFAYTZCBKAX-PHDIDXHHSA-N	-2	1	257.250	-1.139	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001574105771	962436188	/nfs/dbraw/zinc/43/61/88/962436188.db2.gz	RAVYFAVFYKLMBD-SECBINFHSA-N	-2	1	297.267	-1.029	20	0		CAADML
O=C([O-])CCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001574681426	962586414	/nfs/dbraw/zinc/58/64/14/962586414.db2.gz	IGTVYQVGESJVPH-ZCFIWIBFSA-N	-2	1	255.234	-1.036	20	0		CAADML
COCCN(CC(=O)[O-])C(=O)CCc1nn[n-]n1	ZINC001574149993	962650355	/nfs/dbraw/zinc/65/03/55/962650355.db2.gz	RIVFSKWAYRFNPD-UHFFFAOYSA-N	-2	1	257.250	-1.308	20	0		CAADML
O=C([O-])CN1CCC[C@H](C(=O)NCc2nn[n-]n2)C1=O	ZINC001574719576	962753889	/nfs/dbraw/zinc/75/38/89/962753889.db2.gz	LPZNOXVSSABRJY-ZCFIWIBFSA-N	-2	1	282.260	-1.861	20	0		CAADML
O=C([O-])C1(O)CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001571019828	963335401	/nfs/dbraw/zinc/33/54/01/963335401.db2.gz	KOFPPAVWGJAGRL-UHFFFAOYSA-N	-2	1	283.288	-1.040	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001604422895	973195684	/nfs/dbraw/zinc/19/56/84/973195684.db2.gz	VQSSJHPNJDRTHX-NTSWFWBYSA-N	-2	1	271.233	-1.801	20	0		CAADML
CO[C@H](C(=O)[O-])C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001604422901	973195993	/nfs/dbraw/zinc/19/59/93/973195993.db2.gz	VQSSJHPNJDRTHX-WDSKDSINSA-N	-2	1	271.233	-1.801	20	0		CAADML
O=C([O-])COCC(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001606272849	973646611	/nfs/dbraw/zinc/64/66/11/973646611.db2.gz	KNBYCXABIKFTSP-UHFFFAOYSA-N	-2	1	297.267	-1.028	20	0		CAADML
Cn1nc(C(=O)[O-])cc1C(=O)NCc1nn[n-]n1	ZINC001605539265	973737989	/nfs/dbraw/zinc/73/79/89/973737989.db2.gz	SKWAPFBYCPWDDD-UHFFFAOYSA-N	-2	1	251.206	-1.439	20	0		CAADML
C[C@](CO)([N-]S(=O)(=O)N=S(C)(C)=O)C(=O)[O-]	ZINC001592755224	979328380	/nfs/dbraw/zinc/32/83/80/979328380.db2.gz	BHTWNBSZAGHDSA-ZCFIWIBFSA-N	-2	1	274.320	-1.616	20	0		CAADML
C[C@](Cn1cccn1)(NC(=O)CCc1nn[n-]n1)C(=O)[O-]	ZINC001592916587	979891338	/nfs/dbraw/zinc/89/13/38/979891338.db2.gz	ISKOCTJXRCKEKV-LLVKDONJSA-N	-2	1	293.287	-1.012	20	0		CAADML
COC[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C(=O)[O-]	ZINC001573990446	983149560	/nfs/dbraw/zinc/14/95/60/983149560.db2.gz	GSHNDQGUHIMUDI-BYPYZUCNSA-N	-2	1	287.228	-1.274	20	0		CAADML
C[N-]S(=O)(=O)c1cc(C(=O)NC[C@H](O)C(=O)[O-])co1	ZINC001574565472	983258440	/nfs/dbraw/zinc/25/84/40/983258440.db2.gz	UJMNWTWXUQLKHG-LURJTMIESA-N	-2	1	292.269	-1.637	20	0		CAADML
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N[C@@H](CO)C(=O)[O-]	ZINC001599941256	985457579	/nfs/dbraw/zinc/45/75/79/985457579.db2.gz	GMZXYYURCROHRC-BYPYZUCNSA-N	-2	1	273.270	-1.045	20	0		CAADML
CN(C(=O)Cn1cccc(C(=O)[O-])c1=O)c1nnn[n-]1	ZINC001598041573	990275703	/nfs/dbraw/zinc/27/57/03/990275703.db2.gz	SHDSCXXHQUQHFA-UHFFFAOYSA-N	-2	1	278.228	-1.277	20	0		CAADML
CN(C(=O)Cn1cccc(C(=O)[O-])c1=O)c1nn[n-]n1	ZINC001598041573	990275712	/nfs/dbraw/zinc/27/57/12/990275712.db2.gz	SHDSCXXHQUQHFA-UHFFFAOYSA-N	-2	1	278.228	-1.277	20	0		CAADML
CN(C)[S@@](C)(=O)=NS(=O)(=O)[N-]C[C@H](O)C(=O)[O-]	ZINC001598283629	991175517	/nfs/dbraw/zinc/17/55/17/991175517.db2.gz	MZUDIPPHJUIQGZ-NTZVCXBSSA-N	-2	1	289.335	-2.159	20	0		CAADML
CN1C[C@@H](C(=O)[O-])N(C(=O)CCc2nn[n-]n2)CC1=O	ZINC001598561704	993094449	/nfs/dbraw/zinc/09/44/49/993094449.db2.gz	DLSSYRZYZVQOSN-LURJTMIESA-N	-2	1	282.260	-2.114	20	0		CAADML
Cn1[n-]c(CN2CC(=O)N(C)C[C@H]2C(=O)[O-])nc1=O	ZINC001598565454	993138169	/nfs/dbraw/zinc/13/81/69/993138169.db2.gz	FTGAOAZGCJVWMG-LURJTMIESA-N	-2	1	269.261	-2.164	20	0		CAADML
COC(=O)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1COC1	ZINC001598695607	995131405	/nfs/dbraw/zinc/13/14/05/995131405.db2.gz	WZWSNLNRYAUFLQ-ZCFIWIBFSA-N	-2	1	267.259	-1.679	20	0		CAADML
COC(=O)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1COC1	ZINC001598695606	995131788	/nfs/dbraw/zinc/13/17/88/995131788.db2.gz	WZWSNLNRYAUFLQ-LURJTMIESA-N	-2	1	267.259	-1.679	20	0		CAADML
COC(=O)[C@@H]1CN(C(=O)CCc2nn[n-]n2)C[C@H]1C(=O)[O-]	ZINC001598811848	996238317	/nfs/dbraw/zinc/23/83/17/996238317.db2.gz	OLHNXJADWRSAGQ-RNFRBKRXSA-N	-2	1	297.271	-1.536	20	0		CAADML
COC(=O)CC[C@@H](NC(=O)CCc1nn[n-]n1)C(=O)[O-]	ZINC001598856367	996641799	/nfs/dbraw/zinc/64/17/99/996641799.db2.gz	NKFQXPVTZOCHPY-ZCFIWIBFSA-N	-2	1	285.260	-1.345	20	0		CAADML
COC[C@@H](NC(=O)[C@H]1C[C@H]1C(=O)[O-])c1nn[n-]n1	ZINC001599175308	996830707	/nfs/dbraw/zinc/83/07/07/996830707.db2.gz	YWEYRVPXLALWHB-KVQBGUIXSA-N	-2	1	255.234	-1.276	20	0		CAADML
COC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)[O-])c1nn[n-]n1	ZINC001599175306	996831278	/nfs/dbraw/zinc/83/12/78/996831278.db2.gz	YWEYRVPXLALWHB-JKUQZMGJSA-N	-2	1	255.234	-1.276	20	0		CAADML
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COC(=O)c1nc[n-]c(=O)c1OC(=O)[C@@H](O)CC(=O)[O-]	ZINC001233756226	780475076	/nfs/dbraw/zinc/47/50/76/780475076.db2.gz	IXOLGHKCBOSMOG-BYPYZUCNSA-N	-2	1	286.196	-1.290	20	0		CAADML
Cc1nc(C(N)=O)c(OC(=O)[C@H](O)CCC(=O)[O-])c(=O)[n-]1	ZINC001234468732	780485936	/nfs/dbraw/zinc/48/59/36/780485936.db2.gz	BTLPBBXNSCBVDG-RXMQYKEDSA-N	-2	1	299.239	-1.279	20	0		CAADML
Cn1[n-]nnc1=NC(=O)C([O-])=C(O)[C@@H](O)[C@H](O)CO	ZINC001144894126	781475330	/nfs/dbraw/zinc/47/53/30/781475330.db2.gz	OMGZFIRDRULLJV-MROZADKFSA-N	-2	1	275.221	-4.785	20	0		CAADML
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C[C@H]1[C@H](NC(=O)Cc2nn[n-]n2)C(=O)N1S(=O)(=O)[O-]	ZINC001176845480	781610291	/nfs/dbraw/zinc/61/02/91/781610291.db2.gz	NNTZWMUPLJWZCC-DZSWIPIPSA-N	-2	1	290.261	-2.740	20	0		CAADML
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Cc1nnc(C(=O)NCCOP(=O)([O-])[O-])[nH]1	ZINC001189873054	781867077	/nfs/dbraw/zinc/86/70/77/781867077.db2.gz	QIZNQSNCGKUVAT-UHFFFAOYSA-N	-2	1	250.151	-1.048	20	0		CAADML
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Cn1[n-]c(C(=O)N2CCOC[C@H]2c2nn[n-]n2)cc1=O	ZINC001363204114	886826998	/nfs/dbraw/zinc/82/69/98/886826998.db2.gz	NSHIJRSWSDDGFN-ZETCQYMHSA-N	-2	1	279.260	-1.148	20	0		CAADML
Cn1[n-]c(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)cc1=O	ZINC001363204113	886828535	/nfs/dbraw/zinc/82/85/35/886828535.db2.gz	NSHIJRSWSDDGFN-SSDOTTSWSA-N	-2	1	279.260	-1.148	20	0		CAADML
Cn1[n-]c(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)cc1=O	ZINC001411770711	889765547	/nfs/dbraw/zinc/76/55/47/889765547.db2.gz	DTIISHYAMOQAPH-ZETCQYMHSA-N	-2	1	279.260	-1.148	20	0		CAADML
CCO[N-]C(=O)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC001452825245	891965045	/nfs/dbraw/zinc/96/50/45/891965045.db2.gz	KIOZAPYXAZFFPM-UHFFFAOYSA-N	-2	1	296.283	-1.299	20	0		CAADML
CO[N-]C(=O)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001472186191	892390111	/nfs/dbraw/zinc/39/01/11/892390111.db2.gz	RYGXKRKTXZFCIK-UHFFFAOYSA-N	-2	1	270.245	-2.280	20	0		CAADML
CN(Cc1nc(=O)o[n-]1)C(=O)CCc1nn[n-]n1	ZINC001557207515	894594923	/nfs/dbraw/zinc/59/49/23/894594923.db2.gz	ZXPLIDNPIIHENA-UHFFFAOYSA-N	-2	1	253.222	-1.533	20	0		CAADML
C[C@H](C(=O)[O-])C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001602800917	971574328	/nfs/dbraw/zinc/57/43/28/971574328.db2.gz	IRSCDWCJBJCHQT-NTSWFWBYSA-N	-2	1	255.234	-1.180	20	0		CAADML
CN(C)c1nc(C(=O)OCC(=O)NCC(=O)[O-])cc(=O)[n-]1	ZINC001593715114	954207760	/nfs/dbraw/zinc/20/77/60/954207760.db2.gz	GYPRLPYFCJHLQJ-UHFFFAOYSA-N	-2	1	298.255	-1.394	20	0		CAADML
C[N-]S(=O)(=O)c1ccc(C(=O)OCC(=O)C(=O)[O-])o1	ZINC001593801943	954855388	/nfs/dbraw/zinc/85/53/88/954855388.db2.gz	MTNUJPGUESSTFD-UHFFFAOYSA-N	-2	1	291.237	-1.002	20	0		CAADML
Cn1nc(C(=O)[O-])cc1C(=O)NN1CC(=O)[N-]C1=O	ZINC001594567395	955850428	/nfs/dbraw/zinc/85/04/28/955850428.db2.gz	AEQGWJYSRZXKFN-UHFFFAOYSA-N	-2	1	267.201	-1.685	20	0		CAADML
CO[C@H](C(=O)[O-])C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001593906063	955915274	/nfs/dbraw/zinc/91/52/74/955915274.db2.gz	XXIGHBYKGAIHLA-LURJTMIESA-N	-2	1	285.260	-1.891	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001593906381	955921200	/nfs/dbraw/zinc/92/12/00/955921200.db2.gz	VWYCLPSIPUMYNA-NTSWFWBYSA-N	-2	1	271.233	-1.801	20	0		CAADML
NC(=O)CO[N-]C(=O)C1(CC(=O)[O-])CCOCC1	ZINC001594641200	956421176	/nfs/dbraw/zinc/42/11/76/956421176.db2.gz	IDIDSCBHWSTXQY-UHFFFAOYSA-N	-2	1	260.246	-1.209	20	0		CAADML
C[C@H](CN(C)C(=O)[C@H]1CC(C(=O)[O-])=NO1)c1nn[n-]n1	ZINC001603149721	972244882	/nfs/dbraw/zinc/24/48/82/972244882.db2.gz	ANTLXVXVKSAOCV-IYSWYEEDSA-N	-2	1	282.260	-1.009	20	0		CAADML
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CC(=O)NCCN(C(=O)CCc1nn[n-]n1)[C@@H](C)C(=O)[O-]	ZINC001588506423	958729493	/nfs/dbraw/zinc/72/94/93/958729493.db2.gz	JTSSXIFUYJZJKF-ZETCQYMHSA-N	-2	1	298.303	-1.430	20	0		CAADML
CC(=O)NCCN(Cc1nc(=O)n(C)[n-]1)[C@H](C)C(=O)[O-]	ZINC001588515225	958796171	/nfs/dbraw/zinc/79/61/71/958796171.db2.gz	ZNUNYOMAEZKBAO-SSDOTTSWSA-N	-2	1	285.304	-1.480	20	0		CAADML
C[C@H](C(=O)[O-])C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001588585778	959307707	/nfs/dbraw/zinc/30/77/07/959307707.db2.gz	PAUPZKUWVMKDRQ-VKHMYHEASA-N	-2	1	262.247	-1.133	20	0		CAADML
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COC(=O)c1cc(S(=O)(=O)NC[C@H](F)C(=O)[O-])n[n-]1	ZINC001571055256	960713519	/nfs/dbraw/zinc/71/35/19/960713519.db2.gz	SFPNERZRDCUCQJ-BYPYZUCNSA-N	-2	1	295.248	-1.103	20	0		CAADML
COC[C@H](NC(=O)CNC(=O)c1ncccc1[O-])C(=O)[O-]	ZINC001571061383	960764022	/nfs/dbraw/zinc/76/40/22/960764022.db2.gz	JGYYVSZHOBKIBK-ZETCQYMHSA-N	-2	1	297.267	-1.267	20	0		CAADML
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC001571067683	960860477	/nfs/dbraw/zinc/86/04/77/960860477.db2.gz	ZCBLTOXNUJQFBD-RXMQYKEDSA-N	-2	1	299.239	-1.178	20	0		CAADML
Cn1cc(S(=O)(=O)[N-]CCC(=O)[O-])c(=O)[nH]c1=O	ZINC001574456863	961519631	/nfs/dbraw/zinc/51/96/31/961519631.db2.gz	VWWAHCXDMAMVRX-UHFFFAOYSA-N	-2	1	277.258	-1.761	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)NCC(=O)[O-])[n-]n1	ZINC001573940821	961612896	/nfs/dbraw/zinc/61/28/96/961612896.db2.gz	RXIFJDRGHZGYQN-UHFFFAOYSA-N	-2	1	263.231	-1.441	20	0		CAADML
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CN(C(=O)[C@H]1CCCN(CC(=O)[O-])C1=O)c1nnn[n-]1	ZINC001573980519	961771222	/nfs/dbraw/zinc/77/12/22/961771222.db2.gz	XJCZARRTQBCCGL-ZCFIWIBFSA-N	-2	1	282.260	-1.514	20	0		CAADML
CN(C(=O)[C@H]1CCCN(CC(=O)[O-])C1=O)c1nn[n-]n1	ZINC001573980519	961771232	/nfs/dbraw/zinc/77/12/32/961771232.db2.gz	XJCZARRTQBCCGL-ZCFIWIBFSA-N	-2	1	282.260	-1.514	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)[O-])[n-]n1	ZINC001574085277	962321157	/nfs/dbraw/zinc/32/11/57/962321157.db2.gz	QDHOXCZNZPYWPN-BYPYZUCNSA-N	-2	1	277.258	-1.052	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)[O-])n[n-]1	ZINC001574085277	962321184	/nfs/dbraw/zinc/32/11/84/962321184.db2.gz	QDHOXCZNZPYWPN-BYPYZUCNSA-N	-2	1	277.258	-1.052	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N[C@H](C)C(=O)[O-])[n-]n1	ZINC001574085278	962321712	/nfs/dbraw/zinc/32/17/12/962321712.db2.gz	QDHOXCZNZPYWPN-SCSAIBSYSA-N	-2	1	277.258	-1.052	20	0		CAADML
COC(=O)c1cc(S(=O)(=O)N[C@H](C)C(=O)[O-])n[n-]1	ZINC001574085278	962321729	/nfs/dbraw/zinc/32/17/29/962321729.db2.gz	QDHOXCZNZPYWPN-SCSAIBSYSA-N	-2	1	277.258	-1.052	20	0		CAADML
CO[C@H](C(=O)[O-])C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC001574100031	962385730	/nfs/dbraw/zinc/38/57/30/962385730.db2.gz	APJDBLWMVHTDSF-RITPCOANSA-N	-2	1	287.301	-1.084	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC001574100024	962386974	/nfs/dbraw/zinc/38/69/74/962386974.db2.gz	APJDBLWMVHTDSF-NTSWFWBYSA-N	-2	1	287.301	-1.084	20	0		CAADML
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O=C([O-])COCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001574726489	962811533	/nfs/dbraw/zinc/81/15/33/962811533.db2.gz	BCCBODLTZDNTGT-UHFFFAOYSA-N	-2	1	285.260	-1.889	20	0		CAADML
O=C([O-])C[C@]1(NC(=O)CCc2nn[n-]n2)CCOC1	ZINC001570993206	963167049	/nfs/dbraw/zinc/16/70/49/963167049.db2.gz	ZJSGYXPGIKHUCG-SNVBAGLBSA-N	-2	1	269.261	-1.118	20	0		CAADML
O=C([O-])[C@H]1CN(C(=O)CCc2nn[n-]n2)CCO1	ZINC001606031359	973130385	/nfs/dbraw/zinc/13/03/85/973130385.db2.gz	HYYPBXYAKZCQPP-ZCFIWIBFSA-N	-2	1	255.234	-1.556	20	0		CAADML
CO[C@@H](C(=O)[O-])C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001604422898	973195834	/nfs/dbraw/zinc/19/58/34/973195834.db2.gz	VQSSJHPNJDRTHX-PHDIDXHHSA-N	-2	1	271.233	-1.801	20	0		CAADML
O=C([O-])CC[C@H]1C[C@H](C(=O)NN2CC(=O)[N-]C2=O)CO1	ZINC001606111748	973324176	/nfs/dbraw/zinc/32/41/76/973324176.db2.gz	NKNRRAGHGBSLDL-BQBZGAKWSA-N	-2	1	285.256	-1.161	20	0		CAADML
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C[C@@](CO)(NC(=O)CCCc1nn[n-]n1)C(=O)[O-]	ZINC001592740717	979272980	/nfs/dbraw/zinc/27/29/80/979272980.db2.gz	ALGFXNFSKOOSNG-VIFPVBQESA-N	-2	1	257.250	-1.526	20	0		CAADML
C[C@@](Cn1cccn1)(NC(=O)CCc1nn[n-]n1)C(=O)[O-]	ZINC001592916589	979891582	/nfs/dbraw/zinc/89/15/82/979891582.db2.gz	ISKOCTJXRCKEKV-NSHDSACASA-N	-2	1	293.287	-1.012	20	0		CAADML
C[C@H](NC(=O)[C@H](C)NC(=O)CCCc1nn[n-]n1)C(=O)[O-]	ZINC001573551499	983059774	/nfs/dbraw/zinc/05/97/74/983059774.db2.gz	AFGWZEPASSTFLO-BQBZGAKWSA-N	-2	1	298.303	-1.384	20	0		CAADML
C[C@H]1CN(C(=O)CCc2nn[n-]n2)C[C@@H](C(=O)[O-])O1	ZINC001599916738	985068076	/nfs/dbraw/zinc/06/80/76/985068076.db2.gz	VYQSSLDJGKKCEM-BQBZGAKWSA-N	-2	1	269.261	-1.167	20	0		CAADML
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Cn1ccc(S(=O)(=O)NCC[P@](=O)([O-])O)n1	ZINC001259945888	780643987	/nfs/dbraw/zinc/64/39/87/780643987.db2.gz	HXGZZDGZHKWWOG-UHFFFAOYSA-N	-2	1	269.219	-1.124	20	0		CAADML
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O=C([O-])C[C@H](C(=O)Oc1cnc[n-]c1=O)[C@@H](O)C(=O)[O-]	ZINC001227051193	780446843	/nfs/dbraw/zinc/44/68/43/780446843.db2.gz	IKZUJHIEPHJFGE-MHTLYPKNSA-N	-3	1	286.196	-1.376	20	0		CAADML
O=C([O-])C[C@H](O)C(=O)Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O	ZINC001227434450	780447881	/nfs/dbraw/zinc/44/78/81/780447881.db2.gz	MPRHYVVUZKANII-REOHCLBHSA-N	-2	1	284.184	-1.495	20	0		CAADML
COC(=O)c1cnc(=O)[n-]c1OC(=O)[C@@H](O)CC(=O)[O-]	ZINC001229873006	780455417	/nfs/dbraw/zinc/45/54/17/780455417.db2.gz	QJLIEYFMHKZBRD-YFKPBYRVSA-N	-2	1	286.196	-1.290	20	0		CAADML
COC(=O)c1cnc(=O)[n-]c1OC(=O)[C@H](O)CC(=O)[O-]	ZINC001229872994	780455894	/nfs/dbraw/zinc/45/58/94/780455894.db2.gz	QJLIEYFMHKZBRD-RXMQYKEDSA-N	-2	1	286.196	-1.290	20	0		CAADML
NC(=O)c1nc[n-]c(=O)c1OC(=O)[C@H](O)CCC(=O)[O-]	ZINC001234467981	780485476	/nfs/dbraw/zinc/48/54/76/780485476.db2.gz	PJCNINCBZFRMCH-SCSAIBSYSA-N	-2	1	285.212	-1.588	20	0		CAADML
Nc1c2c(=O)nccc-2[n-]n1C(=O)Cc1nn[n-]n1	ZINC001176846998	781609555	/nfs/dbraw/zinc/60/95/55/781609555.db2.gz	DFULGGFIMAILHS-UHFFFAOYSA-N	-2	1	260.217	-1.346	20	0		CAADML
N=C(NC(=O)Cc1nn[n-]n1)SCCS(=O)(=O)[O-]	ZINC001176845653	781609763	/nfs/dbraw/zinc/60/97/63/781609763.db2.gz	RDBAIPWEUKOCFC-UHFFFAOYSA-N	-2	1	294.318	-1.586	20	0		CAADML
O=C(N[C@@H]1CO[N-]C1=O)c1n[n-]nc1C(F)(F)F	ZINC001187769641	781829781	/nfs/dbraw/zinc/82/97/81/781829781.db2.gz	AZVDPXVHJQMOCK-UWTATZPHSA-N	-2	1	265.151	-1.017	20	0		CAADML