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-])[C@@H]1CS[C@H](c2ccc(O)c(O)c2)N1	ZINC000039339872	343124023	/nfs/dbraw/zinc/12/40/23/343124023.db2.gz	CTVHNNNGQJUNEI-IMTBSYHQSA-N	-1	0	241.268	0.886	10	10		BCCERM
O=C([O-])[C@H](O)c1cc(O)c(O)c(F)c1	ZINC000039096258	343382627	/nfs/dbraw/zinc/38/26/27/343382627.db2.gz	QDRHRJYPRQJDPA-ZCFIWIBFSA-N	-1	0	202.137	0.355	10	10		BCCERM
CC(=O)C(=O)c1cc(O)cc(O)c1C(=O)[O-]	ZINC000015121802	358433221	/nfs/dbraw/zinc/43/32/21/358433221.db2.gz	QBIABBDGHOTZMI-UHFFFAOYSA-N	-1	0	224.168	0.568	10	10		BCCERM
Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)[N-][N+]#N	ZINC000306450209	360019850	/nfs/dbraw/zinc/01/98/50/360019850.db2.gz	BVGARBBORHGAML-UHFFFAOYSA-N	-1	0	231.193	0.415	10	10		BCCERM
O=C([O-])C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1	ZINC000004963589	385543815	/nfs/dbraw/zinc/54/38/15/385543815.db2.gz	VIISNFKYOKHEAI-UHFFFAOYSA-N	-1	0	249.182	0.772	10	10		BCCERM
CCOC(=O)[C@H]1OCCC(=O)C1=S	ZINC000066351849	170282812	/nfs/dbraw/zinc/28/28/12/170282812.db2.gz	KILKSXJYNMBRBK-LURJTMIESA-N	-1	0	202.231	0.277	10	10		BCCERM
COc1c(O)c(O)cc(C(=O)[O-])c1O	ZINC000039096154	187263009	/nfs/dbraw/zinc/26/30/09/187263009.db2.gz	AWTWWIHKSRSQNO-UHFFFAOYSA-N	-1	0	200.146	0.510	10	10		BCCERM
CC(=O)N/C(=C/c1ccc(O)c(O)c1)C(=O)[O-]	ZINC000144315313	191113036	/nfs/dbraw/zinc/11/30/36/191113036.db2.gz	YWUBSKUJYNQQSE-XBXARRHUSA-N	-1	0	237.211	0.659	10	10		BCCERM
c1ccc2c(c1)NC[C@H](c1nnn[n-]1)N2	ZINC000616679438	351250462	/nfs/dbraw/zinc/25/04/62/351250462.db2.gz	FTPOXTHNOOACBN-MRVPVSSYSA-N	-1	0	202.221	0.778	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000100395971	181339388	/nfs/dbraw/zinc/33/93/88/181339388.db2.gz	KARWINWPVZJLQK-ZCCYMHNXSA-N	-1	0	203.205	0.541	10	10		BCCERM
CCOC(=O)c1ccc2c(c1)NS(=O)(=O)[N-]2	ZINC000002524383	541501075	/nfs/dbraw/zinc/50/10/75/541501075.db2.gz	LDLTWIKHHHTZOV-UHFFFAOYSA-N	-1	0	242.256	0.946	10	10		BCCERM
Nc1c2cn[nH]c2c(S(=O)(=O)[O-])cc1O	ZINC000089197028	383943376	/nfs/dbraw/zinc/94/33/76/383943376.db2.gz	ARVXLRUZMNNVGA-UHFFFAOYSA-N	-1	0	229.217	0.097	10	10		BCCERM
Cc1nc2c([n-]1)C(=O)c1nccnc1C2=O	ZINC000027524779	180068516	/nfs/dbraw/zinc/06/85/16/180068516.db2.gz	JYEMZZSKAJIUQX-UHFFFAOYSA-N	-1	0	214.184	0.284	10	10		BCCERM
COC(=O)c1ccc2c(c1)NS(=O)(=O)[N-]2	ZINC000002524384	541501411	/nfs/dbraw/zinc/50/14/11/541501411.db2.gz	CIXNUFPIYNMQJJ-UHFFFAOYSA-N	-1	0	228.229	0.555	10	10		BCCERM
CN(Cc1ccccc1O)C(=O)CC(=O)[O-]	ZINC000050917504	172877303	/nfs/dbraw/zinc/87/73/03/172877303.db2.gz	HYZCAFUUZBICEW-UHFFFAOYSA-N	-1	0	223.228	0.825	10	10		BCCERM
O=[N+]([O-])c1ccc([O-])c([C@@H](CO)NO)c1	ZINC000308759985	342867670	/nfs/dbraw/zinc/86/76/70/342867670.db2.gz	IBRHZMGCVJRUOC-SSDOTTSWSA-N	-1	0	214.177	0.313	10	10		BCCERM
Nc1cc(Cl)c(S(=O)(=O)[O-])cc1O	ZINC000035635569	343300780	/nfs/dbraw/zinc/30/07/80/343300780.db2.gz	UQKAOPWZAUTFPK-UHFFFAOYSA-N	-1	0	223.637	0.875	10	10		BCCERM
COc1ccc(C[NH2+]CC(=O)[O-])c(O)c1	ZINC000032603332	188357500	/nfs/dbraw/zinc/35/75/00/188357500.db2.gz	HQOUMSYXWCCSCN-UHFFFAOYSA-N	-1	0	211.217	0.575	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000100071203	181338653	/nfs/dbraw/zinc/33/86/53/181338653.db2.gz	KARWINWPVZJLQK-LRYPNONWSA-N	-1	0	203.205	0.541	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000100395965	181339393	/nfs/dbraw/zinc/33/93/93/181339393.db2.gz	KARWINWPVZJLQK-VCKOUUQGSA-N	-1	0	203.205	0.541	10	10		BCCERM
O=C(NCc1cn[nH]c1)c1cc([O-])[nH]c(=O)c1	ZINC000103086379	182269580	/nfs/dbraw/zinc/26/95/80/182269580.db2.gz	FYRWMKANJWSVFZ-UHFFFAOYSA-N	-1	0	234.215	0.146	10	10		BCCERM
Nc1c2n[nH]cc2c(S(=O)(=O)[O-])cc1O	ZINC000089200649	383943986	/nfs/dbraw/zinc/94/39/86/383943986.db2.gz	OJDSUDZGKAOQET-UHFFFAOYSA-N	-1	0	229.217	0.097	10	10		BCCERM
CC(=O)c1c(O)c(O)c(O)c(O)c1O	ZINC000014639425	384379658	/nfs/dbraw/zinc/37/96/58/384379658.db2.gz	VNEKYOOBMUKKEU-UHFFFAOYSA-N	-1	0	200.146	0.417	10	10		BCCERM
O=C([O-])[C@@H](O)c1ccc(F)c(O)c1O	ZINC000039096260	343382721	/nfs/dbraw/zinc/38/27/21/343382721.db2.gz	OKHIKQGPFJQQHG-LURJTMIESA-N	-1	0	202.137	0.355	10	10		BCCERM
Nc1cc([C@H]([NH3+])C(=O)[O-])c(O)cc1F	ZINC000072191170	187276186	/nfs/dbraw/zinc/27/61/86/187276186.db2.gz	VQBOVCBRUNULLJ-ZETCQYMHSA-N	-1	0	200.169	0.198	10	10		BCCERM
Cc1nc(C(=O)[O-])nn1-c1ccc(N)cc1	ZINC000098179393	179892410	/nfs/dbraw/zinc/89/24/10/179892410.db2.gz	JISKYZNYMPTFRU-UHFFFAOYSA-N	-1	0	218.216	0.856	10	10		BCCERM
NC(=O)Cc1noc2c1ccc(O)c2[O-]	ZINC000039200201	181247235	/nfs/dbraw/zinc/24/72/35/181247235.db2.gz	BGVCUFBZMIMXDR-UHFFFAOYSA-N	-1	0	208.173	0.267	10	10		BCCERM
CCN1C(=O)C(=CNCC(=O)[O-])SC1=S	ZINC000618255314	356469427	/nfs/dbraw/zinc/46/94/27/356469427.db2.gz	WRLYIBQKWVNFEH-HYXAFXHYSA-N	-1	0	246.313	0.382	10	10		BCCERM
Nc1ccc(CC(=O)N[C@@H](C(=O)[O-])C2CC2)cc1	ZINC000054523770	181704763	/nfs/dbraw/zinc/70/47/63/181704763.db2.gz	KBYKCZVZVSLBQQ-GFCCVEGCSA-N	-1	0	248.282	0.791	10	10		BCCERM
COC(=O)c1ccc([N+](=O)[O-])c([O-])c1O	ZINC000034520732	385285176	/nfs/dbraw/zinc/28/51/76/385285176.db2.gz	RIWPIWXMYJKCNW-UHFFFAOYSA-N	-1	0	213.145	0.793	10	10		BCCERM
COC(=O)C[C@H](NO)c1ccccc1O	ZINC000308762812	346910466	/nfs/dbraw/zinc/91/04/66/346910466.db2.gz	RQBJSJFPZWHKCA-QMMMGPOBSA-N	-1	0	211.217	0.975	10	10		BCCERM
O=C(c1ccc(O)c(O)c1)N1CCOCC1	ZINC000045805529	343534245	/nfs/dbraw/zinc/53/42/45/343534245.db2.gz	YBXOAMQHDGQQKX-UHFFFAOYSA-N	-1	0	223.228	0.570	10	10		BCCERM
Nc1cc(F)cc([C@H]([NH3+])C(=O)[O-])c1O	ZINC000072191172	187276819	/nfs/dbraw/zinc/27/68/19/187276819.db2.gz	KAXQROUEVFANMB-LURJTMIESA-N	-1	0	200.169	0.198	10	10		BCCERM
CS(=O)(=O)C=C([O-])c1ccc(O)c(O)c1	ZINC000054929916	345561814	/nfs/dbraw/zinc/56/18/14/345561814.db2.gz	VJUZVGNOCXGDLL-UHFFFAOYSA-N	-1	0	230.241	0.325	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000255982481	345764795	/nfs/dbraw/zinc/76/47/95/345764795.db2.gz	KARWINWPVZJLQK-ZETCQYMHSA-N	-1	0	203.205	0.541	10	10		BCCERM
N#[N+][N-]S(=O)(=O)[C@H]1CCC[C@@H]1C(=O)[O-]	ZINC000306244432	359427556	/nfs/dbraw/zinc/42/75/56/359427556.db2.gz	UMYBTXBLBXQTLO-WHFBIAKZSA-N	-1	0	219.222	0.880	10	10		BCCERM
CC(=O)CNC(=O)c1cccc(O)c1O	ZINC000163265618	371962108	/nfs/dbraw/zinc/96/21/08/371962108.db2.gz	ORAONBXTNPVRAW-UHFFFAOYSA-N	-1	0	209.201	0.417	10	10		BCCERM
O=C1c2nn([O-])nc2C(=O)c2ccccc21	ZINC000096336945	182845469	/nfs/dbraw/zinc/84/54/69/182845469.db2.gz	BLXWLOMWGIAHDX-UHFFFAOYSA-N	-1	0	215.168	0.291	10	10		BCCERM
O=C(NCC1CC(O)C1)c1cccc(O)c1O	ZINC000126630361	388698736	/nfs/dbraw/zinc/69/87/36/388698736.db2.gz	VPWOKMKJARRIEI-UHFFFAOYSA-N	-1	0	237.255	0.599	10	10		BCCERM
Nc1ccc(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])cc1	ZINC000380981688	710594805	/nfs/dbraw/zinc/59/48/05/710594805.db2.gz	BBXWKLIKUCAUJS-RKDXNWHRSA-N	-1	0	220.228	0.928	10	10		BCCERM
O=[N+]([O-])c1ccc([O-])c([C@H](CO)NO)c1	ZINC000308953407	342878309	/nfs/dbraw/zinc/87/83/09/342878309.db2.gz	IBRHZMGCVJRUOC-ZETCQYMHSA-N	-1	0	214.177	0.313	10	10		BCCERM
O=CN[C@@H](C(=O)[O-])c1cc(F)ccc1O	ZINC000236452186	344388784	/nfs/dbraw/zinc/38/87/84/344388784.db2.gz	VLFWEDSKHDEBGG-MRVPVSSYSA-N	-1	0	213.164	0.403	10	10		BCCERM
N#[N+][N-]S(=O)(=O)[C@@H]1CCC[C@H]1C(=O)[O-]	ZINC000306244429	352999905	/nfs/dbraw/zinc/99/99/05/352999905.db2.gz	UMYBTXBLBXQTLO-RFZPGFLSSA-N	-1	0	219.222	0.880	10	10		BCCERM
O=C([O-])c1c(F)c(O)c(O)c(O)c1F	ZINC000039096498	188290738	/nfs/dbraw/zinc/29/07/38/188290738.db2.gz	UDKMHUPRULROAS-UHFFFAOYSA-N	-1	0	206.100	0.780	10	10		BCCERM
O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1[O-]	ZINC000038174055	188291107	/nfs/dbraw/zinc/29/11/07/188291107.db2.gz	WQVRLADNOSJVJV-UHFFFAOYSA-N	-1	0	200.106	0.914	10	10		BCCERM
[NH3+][C@H](C(=O)[O-])c1cc(F)c(F)cc1[O-]	ZINC000072191205	188307290	/nfs/dbraw/zinc/30/72/90/188307290.db2.gz	CIUPNZQOGOJGPQ-ZETCQYMHSA-N	-1	0	203.144	0.755	10	10		BCCERM
O=C1[N-]C(=O)C(=C/C=C\c2ccco2)C(=O)N1	ZINC000006096951	355861555	/nfs/dbraw/zinc/86/15/55/355861555.db2.gz	PRGJOMANJQAXIH-IWQZZHSRSA-N	-1	0	232.195	0.585	10	10		BCCERM
Nc1ccc(CNC(=O)CCC(=O)[O-])cc1	ZINC000169814452	361146792	/nfs/dbraw/zinc/14/67/92/361146792.db2.gz	AGINJPFEDPXJGZ-UHFFFAOYSA-N	-1	0	222.244	0.750	10	10		BCCERM
CN(CC(=O)[O-])c1cc2c(cc1N)OCCO2	ZINC000051040274	172618656	/nfs/dbraw/zinc/61/86/56/172618656.db2.gz	SOJSIMLERYEPKC-UHFFFAOYSA-N	-1	0	238.243	0.561	10	10		BCCERM
CN(CC(N)=O)c1ccc(/C=C/C(=O)[O-])cc1	ZINC000037268978	172637614	/nfs/dbraw/zinc/63/76/14/172637614.db2.gz	GLCWVOGDZSTLRI-QPJJXVBHSA-N	-1	0	234.255	0.706	10	10		BCCERM
O=C([O-])[C@@H]1CS[C@H](c2ccc(O)cc2O)N1	ZINC000033486947	345800638	/nfs/dbraw/zinc/80/06/38/345800638.db2.gz	GYBITJROHWLVSE-IONNQARKSA-N	-1	0	241.268	0.886	10	10		BCCERM
OCC[C@@H](NO)c1cc(F)ccc1O	ZINC000308379196	355383976	/nfs/dbraw/zinc/38/39/76/355383976.db2.gz	RLTWEBFPLDWVQP-MRVPVSSYSA-N	-1	0	201.197	0.934	10	10		BCCERM
CCn1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)cn1	ZINC000096577723	644821968	/nfs/dbraw/zinc/82/19/68/644821968.db2.gz	JNNBGZNKZLCIAZ-XBXARRHUSA-N	-1	0	248.242	0.835	10	10		BCCERM
Cc1c(C(=O)[O-])nnn1-c1ccc(N)cc1	ZINC000113689763	346932616	/nfs/dbraw/zinc/93/26/16/346932616.db2.gz	SDAIIVGGLLJSLC-UHFFFAOYSA-N	-1	0	218.216	0.856	10	10		BCCERM
O=C([O-])[C@@H](O)c1cc(O)c(O)c(F)c1	ZINC000039096256	343382696	/nfs/dbraw/zinc/38/26/96/343382696.db2.gz	QDRHRJYPRQJDPA-LURJTMIESA-N	-1	0	202.137	0.355	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000100071201	181338742	/nfs/dbraw/zinc/33/87/42/181338742.db2.gz	KARWINWPVZJLQK-CCDRKZJDSA-N	-1	0	203.205	0.541	10	10		BCCERM
O=C([O-])C(=O)CCc1cccc(O)c1O	ZINC000039097078	384103219	/nfs/dbraw/zinc/10/32/19/384103219.db2.gz	VHYLWLFUWSYBEG-UHFFFAOYSA-N	-1	0	210.185	0.684	10	10		BCCERM
O=S(=O)([O-])OCCc1ccc(O)c(O)c1	ZINC000504249594	226340758	/nfs/dbraw/zinc/34/07/58/226340758.db2.gz	BYXGMCQTVHBBRR-UHFFFAOYSA-N	-1	0	234.229	0.460	10	10		BCCERM
NCC(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1	ZINC000034578131	490106450	/nfs/dbraw/zinc/10/64/50/490106450.db2.gz	CVKBCPIQGHWCJG-UHFFFAOYSA-N	-1	0	212.161	0.147	10	10		BCCERM
COc1cc(C(=O)[O-])c(O)c(O)c1O	ZINC000039096155	343382526	/nfs/dbraw/zinc/38/25/26/343382526.db2.gz	XLIACIXGXMEKDG-UHFFFAOYSA-N	-1	0	200.146	0.510	10	10		BCCERM
O=C([O-])[C@H](O)c1ccc(O)c(O)c1F	ZINC000039096254	343382706	/nfs/dbraw/zinc/38/27/06/343382706.db2.gz	VLCZLUZLNNERKM-ZCFIWIBFSA-N	-1	0	202.137	0.355	10	10		BCCERM
O=CN[C@H](C(=O)[O-])c1cc(F)ccc1O	ZINC000236447128	344385247	/nfs/dbraw/zinc/38/52/47/344385247.db2.gz	VLFWEDSKHDEBGG-QMMMGPOBSA-N	-1	0	213.164	0.403	10	10		BCCERM
N#[N+][N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000306220017	359339457	/nfs/dbraw/zinc/33/94/57/359339457.db2.gz	HCSKYSGLVKWOGX-UHFFFAOYSA-N	-1	0	216.178	0.712	10	10		BCCERM
N#[N+][N-]S(=O)(=O)c1ccc(C(=O)[O-])cn1	ZINC000306555600	360430056	/nfs/dbraw/zinc/43/00/56/360430056.db2.gz	MCBUCGMPYICSHT-UHFFFAOYSA-N	-1	0	228.189	0.779	10	10		BCCERM
O=C([N-]N1C(=O)CSC1=S)C(F)(F)F	ZINC000028629013	371625791	/nfs/dbraw/zinc/62/57/91/371625791.db2.gz	DNSWAVCZGHFCIA-UHFFFAOYSA-N	-1	0	244.219	0.440	10	10		BCCERM
O=C([O-])CCC(=O)NCc1ccc(O)cc1O	ZINC000008021061	388400032	/nfs/dbraw/zinc/40/00/32/388400032.db2.gz	INGLGYBUWJNXGT-UHFFFAOYSA-N	-1	0	239.227	0.579	10	10		BCCERM
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2=O	ZINC000002708105	168010761	/nfs/dbraw/zinc/01/07/61/168010761.db2.gz	VQHWAOZYKVGMQX-WKEGUHRASA-N	-1	0	246.284	0.449	10	10		BCCERM
CNC(=O)c1cc(O)ccc1[N-]S(C)(=O)=O	ZINC000095712227	173309862	/nfs/dbraw/zinc/30/98/62/173309862.db2.gz	TUBLLOVRZHRUND-UHFFFAOYSA-N	-1	0	244.272	0.123	10	10		BCCERM
C[C@H](C(=O)[O-])N(C)C(=O)Cc1ccc(N)cc1	ZINC000054071239	635343727	/nfs/dbraw/zinc/34/37/27/635343727.db2.gz	BHHRCAMNYTYUEM-MRVPVSSYSA-N	-1	0	236.271	0.743	10	10		BCCERM
O=C([O-])[C@H](O)c1ccc(F)c(O)c1O	ZINC000039096262	343382305	/nfs/dbraw/zinc/38/23/05/343382305.db2.gz	OKHIKQGPFJQQHG-ZCFIWIBFSA-N	-1	0	202.137	0.355	10	10		BCCERM
O=C([O-])c1nc[nH]c2cc(=O)c(O)cc1-2	ZINC000039096540	343382349	/nfs/dbraw/zinc/38/23/49/343382349.db2.gz	QMCKJMLLIFJEIS-UHFFFAOYSA-N	-1	0	206.157	0.739	10	10		BCCERM
Nc1c(O)cc(S(=O)(=O)[O-])c2ncccc12	ZINC000039140376	343386007	/nfs/dbraw/zinc/38/60/07/343386007.db2.gz	NIDBHMGXRNEAOQ-UHFFFAOYSA-N	-1	0	240.240	0.769	10	10		BCCERM
NC(=S)c1cc(O)c([O-])c([N+](=O)[O-])c1	ZINC000083347697	181320789	/nfs/dbraw/zinc/32/07/89/181320789.db2.gz	CBEDIZVFTQBVJX-UHFFFAOYSA-N	-1	0	214.202	0.640	10	10		BCCERM
O=S(=O)([O-])Cc1ccc(O)c(O)c1	ZINC000039096409	182902620	/nfs/dbraw/zinc/90/26/20/182902620.db2.gz	ONTYUVGQYZATHC-UHFFFAOYSA-N	-1	0	204.203	0.486	10	10		BCCERM
NC(=O)C1([NH2+]Cc2cccc(F)c2[O-])CC1	ZINC000309604624	632579905	/nfs/dbraw/zinc/57/99/05/632579905.db2.gz	XOVIWGQWIVAMJX-UHFFFAOYSA-N	-1	0	224.235	0.639	10	10		BCCERM
Nc1ccc(CCNC(=O)[C@@H]2C[C@H]2C(=O)[O-])cc1	ZINC000310805708	636463683	/nfs/dbraw/zinc/46/36/83/636463683.db2.gz	HRJACFAVEGKIKX-GHMZBOCLSA-N	-1	0	248.282	0.648	10	10		BCCERM
O=S(=O)([O-])Cc1cccc(O)c1O	ZINC000039096351	343382240	/nfs/dbraw/zinc/38/22/40/343382240.db2.gz	JVPVKYJQQUEQPA-UHFFFAOYSA-N	-1	0	204.203	0.486	10	10		BCCERM
O=C([O-])[C@@H](O)c1ccc(O)c(O)c1F	ZINC000039096252	343382397	/nfs/dbraw/zinc/38/23/97/343382397.db2.gz	VLCZLUZLNNERKM-LURJTMIESA-N	-1	0	202.137	0.355	10	10		BCCERM
N#[N+][N-]S(=O)(=O)[C@@H]1CCC[C@@H]1C(=O)[O-]	ZINC000306244426	359428061	/nfs/dbraw/zinc/42/80/61/359428061.db2.gz	UMYBTXBLBXQTLO-CRCLSJGQSA-N	-1	0	219.222	0.880	10	10		BCCERM
N#[N+][N-]S(=O)(=O)[C@H]1CCC[C@H]1C(=O)[O-]	ZINC000306244430	359428278	/nfs/dbraw/zinc/42/82/78/359428278.db2.gz	UMYBTXBLBXQTLO-UHNVWZDZSA-N	-1	0	219.222	0.880	10	10		BCCERM
Nc1ccc(OCCOS(=O)(=O)[O-])cc1	ZINC000005161894	181721400	/nfs/dbraw/zinc/72/14/00/181721400.db2.gz	JRJFJFUPGABGSY-UHFFFAOYSA-N	-1	0	233.245	0.467	10	10		BCCERM
O=C([O-])c1c(O)c(O)c(O)c(F)c1F	ZINC000039096496	384104181	/nfs/dbraw/zinc/10/41/81/384104181.db2.gz	SFVRTFIHRPECPG-UHFFFAOYSA-N	-1	0	206.100	0.780	10	10		BCCERM
Nc1ccc(-n2[n-]c(=O)ccc2=O)cc1	ZINC000001848229	342712907	/nfs/dbraw/zinc/71/29/07/342712907.db2.gz	VQKBWEWLIGOKGR-UHFFFAOYSA-N	-1	0	203.201	0.520	10	10		BCCERM
O=C1[N-]C(=O)/C(=C/c2ccc(O)c(O)c2)N1	ZINC000034154247	398343258	/nfs/dbraw/zinc/34/32/58/398343258.db2.gz	BNLLHJGHQCBBLG-UTCJRWHESA-N	-1	0	220.184	0.278	10	10		BCCERM
Cn1nnnc1Sc1ncc(C(=O)[O-])s1	ZINC000060215956	343092132	/nfs/dbraw/zinc/09/21/32/343092132.db2.gz	AWZLFAHTVZVNDC-UHFFFAOYSA-N	-1	0	243.273	0.516	10	10		BCCERM
O=S(=O)([O-])c1cc(O)c(O)cc1O	ZINC000034541416	343274760	/nfs/dbraw/zinc/27/47/60/343274760.db2.gz	UTONEBGRZQYUKQ-UHFFFAOYSA-N	-1	0	206.175	0.050	10	10		BCCERM
N#[N+][N-]S(=O)(=O)c1cc(C(=O)[O-])ccn1	ZINC000307303391	351927090	/nfs/dbraw/zinc/92/70/90/351927090.db2.gz	GDRVAPLDJLBGMZ-UHFFFAOYSA-N	-1	0	228.189	0.779	10	10		BCCERM
NC(=O)c1cc2cc(O)c(O)cc2cn1	ZINC000006499802	181292498	/nfs/dbraw/zinc/29/24/98/181292498.db2.gz	BVRMGHVXNRKAIZ-UHFFFAOYSA-N	-1	0	204.185	0.745	10	10		BCCERM
O=[N+]([O-])c1cc(O)c([O-])cc1CCCO	ZINC000584634294	358318405	/nfs/dbraw/zinc/31/84/05/358318405.db2.gz	VIWHDFXSRLSCLQ-UHFFFAOYSA-N	-1	0	213.189	0.931	10	10		BCCERM
[NH3+][C@@H](C(=O)[O-])c1ccc2[nH]ccc2c1O	ZINC000082931650	384726910	/nfs/dbraw/zinc/72/69/10/384726910.db2.gz	OVDSEXHOLWBYDP-MRVPVSSYSA-N	-1	0	206.201	0.958	10	10		BCCERM
[NH3+][C@H](c1ccccc1O)P(=O)([O-])[O-]	ZINC000034160680	346213242	/nfs/dbraw/zinc/21/32/42/346213242.db2.gz	HXFDXEVONUSHHK-ZETCQYMHSA-N	-1	0	203.134	0.527	10	10		BCCERM
[NH3+][C@@H](c1ccccc1O)P(=O)([O-])[O-]	ZINC000034160681	346213293	/nfs/dbraw/zinc/21/32/93/346213293.db2.gz	HXFDXEVONUSHHK-SSDOTTSWSA-N	-1	0	203.134	0.527	10	10		BCCERM
Cn1c([O-])c(C=C2C=CC=C2)c(=O)n(C)c1=O	ZINC000105909418	369071585	/nfs/dbraw/zinc/07/15/85/369071585.db2.gz	SRXKTRTVVOFMJL-UHFFFAOYSA-N	-1	0	231.231	0.839	10	10		BCCERM
c1ccc2c(c1)NC[C@@H](c1nnn[n-]1)N2	ZINC000616689404	369112737	/nfs/dbraw/zinc/11/27/37/369112737.db2.gz	FTPOXTHNOOACBN-QMMMGPOBSA-N	-1	0	202.221	0.778	10	10		BCCERM
COc1cc(S(=O)(=O)[O-])cc(O)c1O	ZINC000039098220	175012971	/nfs/dbraw/zinc/01/29/71/175012971.db2.gz	VOYRVXAYMSDIGH-UHFFFAOYSA-N	-1	0	220.202	0.353	10	10		BCCERM
COc1ccc(-n2nnnc2CC(=O)[O-])cc1	ZINC000026442732	175045831	/nfs/dbraw/zinc/04/58/31/175045831.db2.gz	KNEWIAGDYFNAJS-UHFFFAOYSA-N	-1	0	234.215	0.298	10	10		BCCERM
O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)c(O)c2)N1	ZINC000039339873	358222908	/nfs/dbraw/zinc/22/29/08/358222908.db2.gz	CTVHNNNGQJUNEI-RCOVLWMOSA-N	-1	0	241.268	0.886	10	10		BCCERM
COC(=O)c1cc([O-])c(O)cc1[N+](=O)[O-]	ZINC000039097366	384103340	/nfs/dbraw/zinc/10/33/40/384103340.db2.gz	GTUCGXGPSWQWBN-UHFFFAOYSA-N	-1	0	213.145	0.793	10	10		BCCERM
O=C([O-])c1c(O)c(O)c(O)c(F)c1O	ZINC000039096384	384104165	/nfs/dbraw/zinc/10/41/65/384104165.db2.gz	UNZLYWCJNRICRR-UHFFFAOYSA-N	-1	0	204.109	0.346	10	10		BCCERM
C[C@@H](C(=O)[O-])N(C)C(=O)Cc1ccc(N)cc1	ZINC000054071237	643666140	/nfs/dbraw/zinc/66/61/40/643666140.db2.gz	BHHRCAMNYTYUEM-QMMMGPOBSA-N	-1	0	236.271	0.743	10	10		BCCERM
CN(CCS(=O)(=O)[O-])c1ccc(N)cc1	ZINC000034725538	343277798	/nfs/dbraw/zinc/27/77/98/343277798.db2.gz	RKAWXNGUVJWTHV-UHFFFAOYSA-N	-1	0	230.289	0.593	10	10		BCCERM
Nc1[nH][n-]c(=O)c1N=Nc1ccccc1	ZINC000255982480	345765069	/nfs/dbraw/zinc/76/50/69/345765069.db2.gz	KARWINWPVZJLQK-SSDOTTSWSA-N	-1	0	203.205	0.541	10	10		BCCERM
O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2O)N1	ZINC000033486945	345800666	/nfs/dbraw/zinc/80/06/66/345800666.db2.gz	GYBITJROHWLVSE-CBAPKCEASA-N	-1	0	241.268	0.886	10	10		BCCERM
CN1C(=O)[N-]C(=O)/C(=C/C=C\c2ccco2)C1=O	ZINC000005792809	350787552	/nfs/dbraw/zinc/78/75/52/350787552.db2.gz	WLYFXVUBKUTKOE-ZOSQJABWSA-N	-1	0	246.222	0.927	10	10		BCCERM
Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)[O-])cc1	ZINC000040470252	181703487	/nfs/dbraw/zinc/70/34/87/181703487.db2.gz	BOMUXAJECBBCLM-NSHDSACASA-N	-1	0	248.282	0.887	10	10		BCCERM
COc1ccc(-n2nnnc2CCC(=O)[O-])cc1	ZINC000026442735	175045741	/nfs/dbraw/zinc/04/57/41/175045741.db2.gz	OBFJIFSKXIOKTR-UHFFFAOYSA-N	-1	0	248.242	0.688	10	10		BCCERM