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@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000014954653	561747139	/nfs/dbraw/zinc/74/71/39/561747139.db2.gz	DSBAJYNIVIRLCB-ZLNRFVROSA-N	0	3	560.659	0.878	1	30		KCEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc(C(=O)[O-])cs1	ZINC000014954662	561747150	/nfs/dbraw/zinc/74/71/50/561747150.db2.gz	JBCDBMQLZSSLMT-SCTDSRPQSA-N	0	3	543.650	0.384	1	30		KCEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc(C(=O)[O-])cs1	ZINC000014954666	561747122	/nfs/dbraw/zinc/74/71/22/561747122.db2.gz	JBCDBMQLZSSLMT-LMMKCTJWSA-N	0	3	543.650	0.384	1	30		KCEFHN
[NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)N[O-]	ZINC000026012846	561766007	/nfs/dbraw/zinc/76/60/07/561766007.db2.gz	SXYMRXZUEOVWKY-RJGXRXQPSA-N	0	3	543.665	0.974	1	30		KCEFHN
[NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)N[O-]	ZINC000026012862	561766015	/nfs/dbraw/zinc/76/60/15/561766015.db2.gz	SXYMRXZUEOVWKY-YTFSRNRJSA-N	0	3	543.665	0.974	1	30		KCEFHN
C=CCN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N	ZINC000026567041	561797248	/nfs/dbraw/zinc/79/72/48/561797248.db2.gz	NGHFBNUPEILASF-RCQCCBJZSA-N	0	3	559.708	0.920	1	30		KCEFHN
CNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026578751	561803790	/nfs/dbraw/zinc/80/37/90/561803790.db2.gz	BTXWNBWPTYUBGY-NMLBUPMWSA-N	0	3	542.678	0.305	1	30		KCEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000026822824	561821456	/nfs/dbraw/zinc/82/14/56/561821456.db2.gz	CYOWWXVXUCBAPM-PNJWGLBASA-N	0	3	560.659	0.038	1	30		KCEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000026822831	561821491	/nfs/dbraw/zinc/82/14/91/561821491.db2.gz	CYOWWXVXUCBAPM-SNJCGAMXSA-N	0	3	560.659	0.038	1	30		KCEFHN
N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1	ZINC000027560715	561870548	/nfs/dbraw/zinc/87/05/48/561870548.db2.gz	QCYCAMFQCNIFIN-LAJGZZDBSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1	ZINC000027560715	561870546	/nfs/dbraw/zinc/87/05/46/561870546.db2.gz	QCYCAMFQCNIFIN-LAJGZZDBSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1	ZINC000027617510	561872123	/nfs/dbraw/zinc/87/21/23/561872123.db2.gz	QCYCAMFQCNIFIN-BPXGVECKSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1	ZINC000027617510	561872122	/nfs/dbraw/zinc/87/21/22/561872122.db2.gz	QCYCAMFQCNIFIN-BPXGVECKSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1	ZINC000027622248	561872679	/nfs/dbraw/zinc/87/26/79/561872679.db2.gz	QCYCAMFQCNIFIN-YVHASNINSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@H](c1cccc(S(N)(=O)=O)c1)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1	ZINC000027622248	561872678	/nfs/dbraw/zinc/87/26/78/561872678.db2.gz	QCYCAMFQCNIFIN-YVHASNINSA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1	ZINC000027622269	561872613	/nfs/dbraw/zinc/87/26/13/561872613.db2.gz	QCYCAMFQCNIFIN-LJWNLINESA-N	0	3	665.798	0.832	1	30		KCEFHN
N[C@@H](c1cccc(S(N)(=O)=O)c1)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1	ZINC000027622269	561872612	/nfs/dbraw/zinc/87/26/12/561872612.db2.gz	QCYCAMFQCNIFIN-LJWNLINESA-N	0	3	665.798	0.832	1	30		KCEFHN
CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-]	ZINC000027739520	561882365	/nfs/dbraw/zinc/88/23/65/561882365.db2.gz	LGAMBGLWTORDNW-ZRBLBEILSA-N	0	3	581.674	0.568	1	30		KCEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN4CC[NH2+]CC4)cc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028375253	561919147	/nfs/dbraw/zinc/91/91/47/561919147.db2.gz	AXHCVGDTGFVLIU-AREMUKBSSA-N	0	3	555.657	0.925	1	30		KCEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN4CC[NH2+]CC4)cc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028375261	561919131	/nfs/dbraw/zinc/91/91/31/561919131.db2.gz	AXHCVGDTGFVLIU-SANMLTNESA-N	0	3	555.657	0.925	1	30		KCEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000029399814	562019448	/nfs/dbraw/zinc/01/94/48/562019448.db2.gz	UJBHGRWITVPYAE-QPGFMSSHSA-N	0	3	698.822	0.207	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])C(C)(C)C)C(=O)[O-]	ZINC000029469540	562025127	/nfs/dbraw/zinc/02/51/27/562025127.db2.gz	TZGPBIZTBHUSEI-XMLSHEPFSA-N	0	3	638.857	0.622	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])C(C)(C)C)c1ccccc1)C(=O)[O-]	ZINC000029472661	562025792	/nfs/dbraw/zinc/02/57/92/562025792.db2.gz	JHRIEOQKOXMHHX-RLTOQUHHSA-N	0	3	612.819	0.526	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000029478166	562026766	/nfs/dbraw/zinc/02/67/66/562026766.db2.gz	HRBYLFMJMRLSCD-SQSAXNKISA-N	0	3	638.857	0.574	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])C(C)C)C(=O)[O-]	ZINC000029478171	562026721	/nfs/dbraw/zinc/02/67/21/562026721.db2.gz	DFNOKXHMHRDRNE-QDKCGITRSA-N	0	3	612.819	0.006	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000029478653	562026729	/nfs/dbraw/zinc/02/67/29/562026729.db2.gz	JCTKMPHTQNNOEU-RZFRIWOHSA-N	0	3	626.846	0.348	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCC[NH3+])c1ccccc1)C(=O)[O-]	ZINC000029478656	562026740	/nfs/dbraw/zinc/02/67/40/562026740.db2.gz	WYRYVFKNAKYOEK-PHGOAHNDSA-N	0	3	612.819	0.478	1	30		KCEFHN
C[C@@H]1CN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)C[C@H](C)N1	ZINC000049089257	562664411	/nfs/dbraw/zinc/66/44/11/562664411.db2.gz	XFAVBLSYPFKCGW-HDICACEKSA-N	0	3	508.641	0.940	1	30		KCEFHN
C[C@H]1CN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)C[C@H](C)N1	ZINC000049089258	562664408	/nfs/dbraw/zinc/66/44/08/562664408.db2.gz	XFAVBLSYPFKCGW-ROUUACIJSA-N	0	3	508.641	0.940	1	30		KCEFHN
C[C@@H]1CN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)C[C@@H](C)N1	ZINC000049089259	562664360	/nfs/dbraw/zinc/66/43/60/562664360.db2.gz	XFAVBLSYPFKCGW-QZTJIDSGSA-N	0	3	508.641	0.940	1	30		KCEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(N)=O	ZINC000049774789	562678740	/nfs/dbraw/zinc/67/87/40/562678740.db2.gz	ZPQCDDBRMJBNEJ-FKBYEOEOSA-N	0	3	546.673	0.381	1	30		KCEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(N)=O	ZINC000049774789	562678739	/nfs/dbraw/zinc/67/87/39/562678739.db2.gz	ZPQCDDBRMJBNEJ-FKBYEOEOSA-N	0	3	546.673	0.381	1	30		KCEFHN
C[NH+](C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)CC2)CC1	ZINC000049777006	562679516	/nfs/dbraw/zinc/67/95/16/562679516.db2.gz	NJSDEGWKISRFRU-UHFFFAOYSA-N	0	3	551.710	0.437	1	30		KCEFHN
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@@H](C)N[C@@H](C)C4)CC3)cc2)CC1	ZINC000049777085	562679657	/nfs/dbraw/zinc/67/96/57/562679657.db2.gz	IMRHHKFKEFFZON-OYRHEFFESA-N	0	3	565.737	0.872	1	30		KCEFHN
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@H](C)N[C@@H](C)C4)CC3)cc2)CC1	ZINC000049777086	562679639	/nfs/dbraw/zinc/67/96/39/562679639.db2.gz	IMRHHKFKEFFZON-SFTDATJTSA-N	0	3	565.737	0.872	1	30		KCEFHN
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@@H](C)N[C@H](C)C4)CC3)cc2)CC1	ZINC000049777087	562679643	/nfs/dbraw/zinc/67/96/43/562679643.db2.gz	IMRHHKFKEFFZON-NHCUHLMSSA-N	0	3	565.737	0.872	1	30		KCEFHN
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@H]1[C@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C	ZINC000049878240	562690513	/nfs/dbraw/zinc/69/05/13/562690513.db2.gz	QFAOFAWTSOFSQA-HRLARMCRSA-N	0	3	528.554	0.510	1	30		KCEFHN
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CC[NH2+]CC4)cc3)cc2)CC1)C(=O)N[O-]	ZINC000066078979	562710583	/nfs/dbraw/zinc/71/05/83/562710583.db2.gz	VPNFEIOEFCUCOJ-CJFMBICVSA-N	0	3	506.607	0.582	1	30		KCEFHN
CC(=NNC(=N)N)c1cccc(OCC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)c1	ZINC000066258669	562715087	/nfs/dbraw/zinc/71/50/87/562715087.db2.gz	RENOTXJTGMEFRW-LKNSEYJMSA-N	0	3	521.590	0.325	1	30		KCEFHN
CC(=NNC(=N)N)c1ccc(OCC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc1	ZINC000066258859	562715097	/nfs/dbraw/zinc/71/50/97/562715097.db2.gz	NDCJYVPHWXEIAK-DMRJWZPESA-N	0	3	521.590	0.325	1	30		KCEFHN
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	ZINC000070725619	562716503	/nfs/dbraw/zinc/71/65/03/562716503.db2.gz	VCKNDEAQNFVJQO-CZGNIMDHSA-N	0	3	532.646	0.290	1	30		KCEFHN
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@H]1CCCc2ccccc21)C(C)C	ZINC000070725623	562716506	/nfs/dbraw/zinc/71/65/06/562716506.db2.gz	VCKNDEAQNFVJQO-FIRPJDEBSA-N	0	3	532.646	0.290	1	30		KCEFHN
CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC[C@@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000072124275	562725030	/nfs/dbraw/zinc/72/50/30/562725030.db2.gz	FEAHUDXKLNMHEB-CQFOHPLSSA-N	0	3	644.803	0.791	1	30		KCEFHN
CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC[C@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000072124276	562725008	/nfs/dbraw/zinc/72/50/08/562725008.db2.gz	FEAHUDXKLNMHEB-IFBAMQKISA-N	0	3	644.803	0.791	1	30		KCEFHN
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCNCCC(C)C)c1O	ZINC000085489848	565125678	/nfs/dbraw/zinc/12/56/78/565125678.db2.gz	DPXIDBZVFDKMIY-SZBQKMCDSA-N	0	3	694.735	0.329	1	30	biogenic,in-vitro	KCEFHN
COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H]([C@]3(O)C=C[C@H]([NH3+])[C@H](CC=O)C3)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592531	560065681	/nfs/dbraw/zinc/06/56/81/560065681.db2.gz	NZGKNEVXMZMLSY-BHOBMKDXSA-N	0	3	531.558	0.475	1	30	biogenic,in-vitro	KCEFHN
COc1cc2cc(C)c3c([O-])c2c(c1)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)C=C[C@@H]([NH3+])C[C@H]1CC#CCC3=O	ZINC000085592532	291670057	/nfs/dbraw/zinc/67/00/57/291670057.db2.gz	CJFAHOPHHODRCZ-WQYVFLCHSA-N	0	3	525.554	0.663	1	30	biogenic,in-vitro	KCEFHN
COc1cc2cc(C)c3c([O-])c2c(c1)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](CC[NH3+])CC#CCC3=O	ZINC000085592539	560065667	/nfs/dbraw/zinc/06/56/67/560065667.db2.gz	LYSLUSWXJPPPCG-XGLDYGAGSA-N	0	3	501.532	0.355	1	30	biogenic,in-vitro	KCEFHN
COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H]([C@H](O)C[C@H](C[NH3+])CC=O)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592541	560065670	/nfs/dbraw/zinc/06/56/70/560065670.db2.gz	NCNSIFKZNFVEAJ-BBKQVYNISA-N	0	3	507.536	0.166	1	30	biogenic,in-vitro	KCEFHN
NC(=[NH2+])N[C@@H]1CCOC[C@@H]2O[C@H](Oc3c([O-])c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](OCCc1ccnc(N)c1)[C@H](O)[C@H]2O	ZINC000085593130	565149594	/nfs/dbraw/zinc/14/95/94/565149594.db2.gz	PAJXIKLNZZNAKY-NUZVVUDASA-N	0	3	619.631	0.333	1	30	biogenic,in-vitro	KCEFHN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCC[NH3+])C(C)C)C(=O)[O-]	ZINC000095544063	562757589	/nfs/dbraw/zinc/75/75/89/562757589.db2.gz	AFEXYTZJFRSLAP-NNIVGBBESA-N	0	3	624.830	0.232	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCC[NH3+])C(C)C)C(=O)[O-]	ZINC000095557639	562762132	/nfs/dbraw/zinc/76/21/32/562762132.db2.gz	AFEXYTZJFRSLAP-KAWFJRQCSA-N	0	3	624.830	0.232	1	30		KCEFHN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](S)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000095557640	562762225	/nfs/dbraw/zinc/76/22/25/562762225.db2.gz	NLYDHALMGUSTFD-XHVFSLISSA-N	0	3	622.814	0.082	1	30		KCEFHN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095583477	562772927	/nfs/dbraw/zinc/77/29/27/562772927.db2.gz	GKJYUVFJPIJHOK-GYUKIKGESA-N	0	3	630.706	0.307	1	30		KCEFHN
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCC(=O)[O-])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO	ZINC000095583984	562773126	/nfs/dbraw/zinc/77/31/26/562773126.db2.gz	NGBDRUKCEWTPAF-YXINZVNLSA-N	0	3	701.785	0.521	1	30		KCEFHN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095584876	562773367	/nfs/dbraw/zinc/77/33/67/562773367.db2.gz	GKJYUVFJPIJHOK-BDGPUAICSA-N	0	3	630.706	0.307	1	30		KCEFHN
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1	ZINC000095611888	562785120	/nfs/dbraw/zinc/78/51/20/562785120.db2.gz	CQXWWSJOBHMVPI-ORYMTKCHSA-N	0	3	755.930	0.298	1	30		KCEFHN
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1	ZINC000095611889	562785139	/nfs/dbraw/zinc/78/51/39/562785139.db2.gz	CQXWWSJOBHMVPI-XHPANXIASA-N	0	3	755.930	0.298	1	30		KCEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CC[NH+](C)C)NC(=O)[N-]C1=O)C2	ZINC000096173515	562791434	/nfs/dbraw/zinc/79/14/34/562791434.db2.gz	HANQVDCLBVUIGH-AREMUKBSSA-N	0	3	501.547	0.774	1	30		KCEFHN
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C(N)=O)CC[NH+](C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173610	562791446	/nfs/dbraw/zinc/79/14/46/562791446.db2.gz	DLTQLMLJNKCBBV-MUUNZHRXSA-N	0	3	533.560	0.869	1	30		KCEFHN
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C	ZINC000096904561	562798397	/nfs/dbraw/zinc/79/83/97/562798397.db2.gz	QFAOFAWTSOFSQA-VRUBCHAASA-N	0	3	528.554	0.510	1	30		KCEFHN
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C	ZINC000096904564	562798404	/nfs/dbraw/zinc/79/84/04/562798404.db2.gz	QFAOFAWTSOFSQA-HBYZORRTSA-N	0	3	528.554	0.510	1	30		KCEFHN
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@H]1[C@@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C	ZINC000096904566	562798401	/nfs/dbraw/zinc/79/84/01/562798401.db2.gz	QFAOFAWTSOFSQA-AWKLENIYSA-N	0	3	528.554	0.510	1	30		KCEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@H]3[C@@H](O)C=C3CC=CC(=O)[C@]31C)C(=O)O[C@@]24C	ZINC000100777262	574418714	/nfs/dbraw/zinc/41/87/14/574418714.db2.gz	VELDODQHYQSJOF-FSKHFCASSA-N	0	3	526.538	0.430	1	30	endogenous,in-man	KCEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C	ZINC000100777263	574418706	/nfs/dbraw/zinc/41/87/06/574418706.db2.gz	VELDODQHYQSJOF-UNAVDANZSA-N	0	3	526.538	0.430	1	30	endogenous,in-man	KCEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C	ZINC000100777266	571823774	/nfs/dbraw/zinc/82/37/74/571823774.db2.gz	VELDODQHYQSJOF-PAKRMULNSA-N	0	3	526.538	0.430	1	30	endogenous,in-man	KCEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C	ZINC000100777267	571823756	/nfs/dbraw/zinc/82/37/56/571823756.db2.gz	VELDODQHYQSJOF-XHSXKDKCSA-N	0	3	526.538	0.430	1	30	endogenous,in-man	KCEFHN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC[C@H](O)CN)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000101500103	562811068	/nfs/dbraw/zinc/81/10/68/562811068.db2.gz	WVQGADVJMWSIEK-WCEICKIMSA-N	0	3	618.728	0.671	1	30		KCEFHN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC[C@@H](O)CN)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000101500104	562811049	/nfs/dbraw/zinc/81/10/49/562811049.db2.gz	WVQGADVJMWSIEK-KHDSOVHCSA-N	0	3	618.728	0.671	1	30		KCEFHN
NC(=[NH2+])N[C@@H]1CCOC2(CCCC2)[C@@H]2O[C@H](Oc3c([O-])c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O	ZINC000103527511	560051087	/nfs/dbraw/zinc/05/10/87/560051087.db2.gz	KSELIZPXQVREMQ-IOGSJLJGSA-N	0	3	553.568	0.402	1	30	biogenic,in-vitro	KCEFHN
NC(=[NH2+])N[C@@H]1CCOC2(CCCCC2)[C@@H]2O[C@H](Oc3c([O-])c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O	ZINC000103527520	560051084	/nfs/dbraw/zinc/05/10/84/560051084.db2.gz	WPNVHIHNUHYZKE-TVULAMOZSA-N	0	3	567.595	0.792	1	30	biogenic,in-vitro	KCEFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000146371082	562838498	/nfs/dbraw/zinc/83/84/98/562838498.db2.gz	HFQBVQCNVXLKBG-JYFLSIMMSA-N	0	3	513.499	0.639	1	30		KCEFHN
COC(=O)[C@H](c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)[N-]C2=O)cc1)N1CCC[NH2+]CC1	ZINC000149820347	562842788	/nfs/dbraw/zinc/84/27/88/562842788.db2.gz	IVLZUHBTPCDTME-PWUYWRBVSA-N	0	3	545.596	0.790	1	30		KCEFHN
COC(=O)[C@@H](c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)[N-]C2=O)cc1)N1CCC[NH2+]CC1	ZINC000149820555	562842826	/nfs/dbraw/zinc/84/28/26/562842826.db2.gz	IVLZUHBTPCDTME-FUFSCUOVSA-N	0	3	545.596	0.790	1	30		KCEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C(N)=O)N4CCC[NH2+]CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149821835	562842813	/nfs/dbraw/zinc/84/28/13/562842813.db2.gz	HRLZVKOGFPSGEE-QDPGVEIFSA-N	0	3	530.585	0.103	1	30		KCEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C(N)=O)N4CCC[NH2+]CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149822037	562842811	/nfs/dbraw/zinc/84/28/11/562842811.db2.gz	HRLZVKOGFPSGEE-NEKDWFFYSA-N	0	3	530.585	0.103	1	30		KCEFHN
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCNCC3)CC2)CC1	ZINC000169705339	562869241	/nfs/dbraw/zinc/86/92/41/562869241.db2.gz	AEOJRHHQTVURBQ-AEFFLSMTSA-N	0	3	506.028	0.693	1	30		KCEFHN
C=CCSC[C@@H](NC(C)=O)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000653873806	562916558	/nfs/dbraw/zinc/91/65/58/562916558.db2.gz	PEFUGBRFUUSXGR-JSADNDDNSA-N	0	3	728.773	0.976	1	30		KCEFHN
C=CCSC[C@H](NC(C)=O)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000653873807	562916544	/nfs/dbraw/zinc/91/65/44/562916544.db2.gz	PEFUGBRFUUSXGR-TXPSIOEUSA-N	0	3	728.773	0.976	1	30		KCEFHN