smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000003830488	552418947	/nfs/dbraw/zinc/41/89/47/552418947.db2.gz	KEJCWVGMRLCZQQ-NSCAVNKFSA-N	0	0	510.481	-0.168	40	30	in-man	KBEBRN
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000003830489	552418928	/nfs/dbraw/zinc/41/89/28/552418928.db2.gz	KEJCWVGMRLCZQQ-BFGINEHDSA-N	0	0	510.481	-0.168	40	30	in-man	KBEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1	ZINC000003871962	1066236342	/nfs/dbraw/zinc/23/63/42/1066236342.db2.gz	UIYAXIPXULMHAI-BQYZVRGLSA-N	0	0	593.648	-0.185	40	30		KBEBRN
C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)=C[C@@H](NC(=O)c2ccc(OC)cc2)[C@H]1O	ZINC000004200812	291620800	/nfs/dbraw/zinc/62/08/00/291620800.db2.gz	BNMKLGZIAVTIPD-MTQWCTHYSA-N	0	0	552.606	-0.830	40	30	biogenic,in-vitro	KBEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@@H](CCCNC(=O)CSC)C(N)=O	ZINC000004201015	552448717	/nfs/dbraw/zinc/44/87/17/552448717.db2.gz	YKIAJGXGVKFADR-ZQIUZPCESA-N	0	0	502.663	-0.966	40	30	biogenic,in-vitro	KBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O	ZINC000004204378	552448847	/nfs/dbraw/zinc/44/88/47/552448847.db2.gz	IGEBHORIJPXRAY-YKVWFVLNSA-N	0	0	675.593	-0.664	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004536648	552464379	/nfs/dbraw/zinc/46/43/79/552464379.db2.gz	XJUSLCXKLJZMTH-YYIJCQTISA-N	0	0	675.593	-0.664	40	30		KBEBRN
CC(=O)OC[C@@H]1O[C@@H](OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004536650	552464340	/nfs/dbraw/zinc/46/43/40/552464340.db2.gz	XJUSLCXKLJZMTH-NOXWQOTRSA-N	0	0	675.593	-0.664	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004536652	552464362	/nfs/dbraw/zinc/46/43/62/552464362.db2.gz	XJUSLCXKLJZMTH-YEXKPMBPSA-N	0	0	675.593	-0.664	40	30		KBEBRN
CC(=O)OC[C@@H]1O[C@@H](OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004536656	552464325	/nfs/dbraw/zinc/46/43/25/552464325.db2.gz	XJUSLCXKLJZMTH-MONQELNHSA-N	0	0	675.593	-0.664	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCO)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715351	552472542	/nfs/dbraw/zinc/47/25/42/552472542.db2.gz	DOYZIGPCCJSAQG-UGBDFQHBSA-N	0	0	531.562	-0.654	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCO)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715352	552472531	/nfs/dbraw/zinc/47/25/31/552472531.db2.gz	DOYZIGPCCJSAQG-KBSRKPNKSA-N	0	0	531.562	-0.654	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCO)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715353	552472527	/nfs/dbraw/zinc/47/25/27/552472527.db2.gz	DOYZIGPCCJSAQG-QGYGVNSUSA-N	0	0	531.562	-0.654	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCO)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715354	552472470	/nfs/dbraw/zinc/47/24/70/552472470.db2.gz	DOYZIGPCCJSAQG-DCLBKFPOSA-N	0	0	531.562	-0.654	40	30		KBEBRN
OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H]2C(=CNNc2ccccc2)N=Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000004726368	552473025	/nfs/dbraw/zinc/47/30/25/552473025.db2.gz	DFQOBQFEEIHISS-WIHRNRLISA-N	0	0	502.524	-0.503	40	30		KBEBRN
COC(=O)C(NNC(=S)NN)=C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2[nH]c1=O	ZINC000005723674	552507699	/nfs/dbraw/zinc/50/76/99/552507699.db2.gz	RNSGQCPEQHJPSA-HXCHZKOHSA-N	0	0	524.519	-0.820	40	30		KBEBRN
COC(=O)C(NNC(=S)NN)=C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2[nH]c1=O	ZINC000008659609	553108933	/nfs/dbraw/zinc/10/89/33/553108933.db2.gz	RNSGQCPEQHJPSA-GOXBACSUSA-N	0	0	524.519	-0.408	40	30		KBEBRN
COC(=O)C(NNC(=S)NN)=C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2[nH]c1=O	ZINC000008659611	553108927	/nfs/dbraw/zinc/10/89/27/553108927.db2.gz	RNSGQCPEQHJPSA-KIVJQGOTSA-N	0	0	524.519	-0.408	40	30		KBEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000011592806	553339069	/nfs/dbraw/zinc/33/90/69/553339069.db2.gz	KEJCWVGMRLCZQQ-GRZSNPGUSA-N	0	0	510.481	-0.168	40	30		KBEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000011592807	1066236321	/nfs/dbraw/zinc/23/63/21/1066236321.db2.gz	KEJCWVGMRLCZQQ-FMQBRGQUSA-N	0	0	510.481	-0.168	40	30		KBEBRN
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@@H]12)c1csc(N)n1	ZINC000011616468	553339568	/nfs/dbraw/zinc/33/95/68/553339568.db2.gz	UIYAXIPXULMHAI-NNRHYHKASA-N	0	0	593.648	-0.185	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000016226553	553557157	/nfs/dbraw/zinc/55/71/57/553557157.db2.gz	BYLAFJIXBWBRDI-VDTYJOMKSA-N	0	0	510.305	-0.470	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000016226555	553557164	/nfs/dbraw/zinc/55/71/64/553557164.db2.gz	BYLAFJIXBWBRDI-YGFHNYTESA-N	0	0	510.305	-0.470	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000016226557	553557198	/nfs/dbraw/zinc/55/71/98/553557198.db2.gz	BYLAFJIXBWBRDI-STOVFZEISA-N	0	0	510.305	-0.470	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678658	553571925	/nfs/dbraw/zinc/57/19/25/553571925.db2.gz	FPYAHQKKNJGSMS-SIKOENOTSA-N	0	0	517.503	-0.486	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678659	553571905	/nfs/dbraw/zinc/57/19/05/553571905.db2.gz	FPYAHQKKNJGSMS-MOSFYBINSA-N	0	0	517.503	-0.486	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678660	553571938	/nfs/dbraw/zinc/57/19/38/553571938.db2.gz	FPYAHQKKNJGSMS-PLIHNPTISA-N	0	0	517.503	-0.486	40	30		KBEBRN
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407669	553844694	/nfs/dbraw/zinc/84/46/94/553844694.db2.gz	WNCIWSMKRPFIJY-BTAJCFKJSA-N	0	0	605.693	-0.249	40	30		KBEBRN
CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)[O-]	ZINC000029407675	553844705	/nfs/dbraw/zinc/84/47/05/553844705.db2.gz	WNCIWSMKRPFIJY-FJDVCEGKSA-N	0	0	605.693	-0.249	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000035183222	554041021	/nfs/dbraw/zinc/04/10/21/554041021.db2.gz	BYLAFJIXBWBRDI-VGKAJPLXSA-N	0	0	510.305	-0.470	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000035183223	554040993	/nfs/dbraw/zinc/04/09/93/554040993.db2.gz	BYLAFJIXBWBRDI-BSYMZFDZSA-N	0	0	510.305	-0.470	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000035183224	554040935	/nfs/dbraw/zinc/04/09/35/554040935.db2.gz	FPYAHQKKNJGSMS-XLXRVCFTSA-N	0	0	517.503	-0.486	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000035183225	554041028	/nfs/dbraw/zinc/04/10/28/554041028.db2.gz	FPYAHQKKNJGSMS-FPRCVTAPSA-N	0	0	517.503	-0.486	40	30		KBEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000038182818	554274133	/nfs/dbraw/zinc/27/41/33/554274133.db2.gz	KEJCWVGMRLCZQQ-NPYUUTEBSA-N	0	0	510.481	-0.168	40	30		KBEBRN
O=C(CC1(O)C=CC(=O)C=C1)OC[C@H]1O[C@@H](OC(=O)CC2(O)C=CC(=O)C=C2)[C@H](OC(=O)Cc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000049784088	554326202	/nfs/dbraw/zinc/32/62/02/554326202.db2.gz	AIFVFVGRWAMEBM-GSQIWVKLSA-N	0	0	598.557	-0.693	40	30	biogenic,in-vitro	KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@]4(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000049888890	554326641	/nfs/dbraw/zinc/32/66/41/554326641.db2.gz	OSSHOTLYZGBYFR-IVMMKFTPSA-N	0	0	614.553	-0.166	40	30		KBEBRN
C=C[C@@H]1[C@H](C[C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000058553460	291621825	/nfs/dbraw/zinc/62/18/25/291621825.db2.gz	LHKZIVMTXZLOTP-RMKGEEGASA-N	0	0	574.583	-0.154	40	30	biogenic,in-vitro	KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000059677085	554423751	/nfs/dbraw/zinc/42/37/51/554423751.db2.gz	RRWDASUNMJTBTI-ZKKBHMFLSA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000059677089	554423788	/nfs/dbraw/zinc/42/37/88/554423788.db2.gz	RRWDASUNMJTBTI-GXRKNXDMSA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000059677092	291641746	/nfs/dbraw/zinc/64/17/46/291641746.db2.gz	RRWDASUNMJTBTI-AZXPTMKESA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000059677095	554423764	/nfs/dbraw/zinc/42/37/64/554423764.db2.gz	RRWDASUNMJTBTI-AXUWSOAKSA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(COC(N)=O)[C@H]2C(=O)O[C@@H](C)OC(C)=O)c1ccco1	ZINC000065735227	554527324	/nfs/dbraw/zinc/52/73/24/554527324.db2.gz	AQVGUOHUYICCIZ-SRSKDDQPSA-N	0	0	510.481	-0.170	40	30	in-vitro	KBEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(COC(N)=O)[C@H]2C(=O)O[C@H](C)OC(C)=O)c1ccco1	ZINC000065735228	554527322	/nfs/dbraw/zinc/52/73/22/554527322.db2.gz	AQVGUOHUYICCIZ-NFAANRQYSA-N	0	0	510.481	-0.170	40	30	in-vitro	KBEBRN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H]1[C@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C	ZINC000066156270	554529509	/nfs/dbraw/zinc/52/95/09/554529509.db2.gz	JNEGMBHBUAJRSX-NFSXTHTRSA-N	0	0	562.579	-0.149	40	30		KBEBRN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C	ZINC000066156272	554529372	/nfs/dbraw/zinc/52/93/72/554529372.db2.gz	JNEGMBHBUAJRSX-GPUAKUCWSA-N	0	0	562.579	-0.149	40	30		KBEBRN
O=C(CCCCC(=O)NCCCC(=O)ON1C(=O)CCC1=O)NCCCC(=O)ON1C(=O)CCC1=O	ZINC000068562305	554538667	/nfs/dbraw/zinc/53/86/67/554538667.db2.gz	KLKKZNVWVBOMMH-UHFFFAOYSA-N	0	0	510.500	-0.446	40	30		KBEBRN
CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)[C@@H]1O	ZINC000070672890	553603048	/nfs/dbraw/zinc/60/30/48/553603048.db2.gz	SAJBTPYMRMLKDV-FJHJMFESSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)[C@@H]1O	ZINC000070672893	553603093	/nfs/dbraw/zinc/60/30/93/553603093.db2.gz	SAJBTPYMRMLKDV-SCHMBKRZSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@@H](CO)[C@@H]1O	ZINC000070672896	553603083	/nfs/dbraw/zinc/60/30/83/553603083.db2.gz	SAJBTPYMRMLKDV-OXZQCGAFSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@@H](CO)[C@@H]1O	ZINC000070672897	553603116	/nfs/dbraw/zinc/60/31/16/553603116.db2.gz	SAJBTPYMRMLKDV-PUFDZZJISA-N	0	0	560.600	-0.324	40	30		KBEBRN
COC(=O)C(NNC(=S)NN)=C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2[nH]c1=O	ZINC000073390527	553653585	/nfs/dbraw/zinc/65/35/85/553653585.db2.gz	RNSGQCPEQHJPSA-CIOFAIIOSA-N	0	0	524.519	-0.820	40	30		KBEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000090506101	1066238300	/nfs/dbraw/zinc/23/83/00/1066238300.db2.gz	KEJCWVGMRLCZQQ-KZJIYECMSA-N	0	0	510.481	-0.168	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H](OS(C)(=O)=O)[C@](O)(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100284	553698535	/nfs/dbraw/zinc/69/85/35/553698535.db2.gz	CGIJVIDXSMMWSY-CEWLQBKYSA-N	0	0	830.767	-0.008	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H](OS(C)(=O)=O)[C@](O)(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100285	553698508	/nfs/dbraw/zinc/69/85/08/553698508.db2.gz	CGIJVIDXSMMWSY-UBWKQKCRSA-N	0	0	830.767	-0.008	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H](OS(C)(=O)=O)[C@@](O)(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100286	553698527	/nfs/dbraw/zinc/69/85/27/553698527.db2.gz	CGIJVIDXSMMWSY-DXECRKGBSA-N	0	0	830.767	-0.008	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H](OS(C)(=O)=O)[C@@](O)(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100287	553698532	/nfs/dbraw/zinc/69/85/32/553698532.db2.gz	CGIJVIDXSMMWSY-PIEVRZMSSA-N	0	0	830.767	-0.008	40	30		KBEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@]4(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100311	553698539	/nfs/dbraw/zinc/69/85/39/553698539.db2.gz	GWWNRXWKRGWGMD-IVMMKFTPSA-N	0	0	616.569	-0.289	40	30		KBEBRN
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2ccc(C#N)cc2)C3)[C@H](O)[C@@H]1O	ZINC000097976395	553969491	/nfs/dbraw/zinc/96/94/91/553969491.db2.gz	UXQDFGRNNUNLFR-VTMLMQFPSA-N	0	0	610.712	-0.898	40	30		KBEBRN
CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976603	553971702	/nfs/dbraw/zinc/97/17/02/553971702.db2.gz	YBQIKPYVMIBPLU-QJDMKIOZSA-N	0	0	584.674	-0.842	40	30		KBEBRN
COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(Cc2ccc(C#N)cc2)C4)[C@H](O)[C@@H]3O)cc1	ZINC000097976684	553972430	/nfs/dbraw/zinc/97/24/30/553972430.db2.gz	ZVQCLIBQLIQQMN-AIDKPECVSA-N	0	0	633.702	-0.111	40	30		KBEBRN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000100008320	554179555	/nfs/dbraw/zinc/17/95/55/554179555.db2.gz	QIAUJZJSFIYGMH-HOIFWPIMSA-N	0	0	544.627	-0.125	40	30		KBEBRN
O=C(CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	ZINC000100008583	554180059	/nfs/dbraw/zinc/18/00/59/554180059.db2.gz	UUNUCVXNAHYFJP-UHFFFAOYSA-N	0	0	530.527	-0.992	40	30		KBEBRN
O=C(CCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000100008638	554180043	/nfs/dbraw/zinc/18/00/43/554180043.db2.gz	QWDCSPQIVZTPRD-UHFFFAOYSA-N	0	0	620.605	-0.903	40	30		KBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000100251945	554262985	/nfs/dbraw/zinc/26/29/85/554262985.db2.gz	WHDWGAZLPKNHGL-ANOYREHASA-N	0	0	523.348	-0.412	40	30		KBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000100251953	554262969	/nfs/dbraw/zinc/26/29/69/554262969.db2.gz	WHDWGAZLPKNHGL-XTRHNGARSA-N	0	0	523.348	-0.412	40	30		KBEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000100425813	554387346	/nfs/dbraw/zinc/38/73/46/554387346.db2.gz	ZYCZTSUYBWTLDM-FIGLBAGKSA-N	0	0	529.514	-0.342	40	30		KBEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000100425823	554387321	/nfs/dbraw/zinc/38/73/21/554387321.db2.gz	ZYCZTSUYBWTLDM-GMKBGXEISA-N	0	0	529.514	-0.342	40	30		KBEBRN
CCOc1ccc(Br)cc1CN=Nc1nc2c(nc(N)[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000100928014	554525265	/nfs/dbraw/zinc/52/52/65/554525265.db2.gz	KNMAOJXCXFTEBS-BOLDKVPESA-N	0	0	524.332	-0.080	40	30		KBEBRN
CCOc1ccc(Br)cc1CN=Nc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000100928015	554525330	/nfs/dbraw/zinc/52/53/30/554525330.db2.gz	KNMAOJXCXFTEBS-KYFREVNRSA-N	0	0	524.332	-0.080	40	30		KBEBRN
CCOc1ccc(Br)cc1CN=Nc1nc2c(nc(N)[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000100928016	554525387	/nfs/dbraw/zinc/52/53/87/554525387.db2.gz	KNMAOJXCXFTEBS-XTRHNGARSA-N	0	0	524.332	-0.080	40	30		KBEBRN
CCOc1ccc(Br)cc1CN=Nc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000100928017	554525306	/nfs/dbraw/zinc/52/53/06/554525306.db2.gz	KNMAOJXCXFTEBS-ANOYREHASA-N	0	0	524.332	-0.080	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000100928020	554525270	/nfs/dbraw/zinc/52/52/70/554525270.db2.gz	OQCNZMOWNDHSOZ-HRHXGESTSA-N	0	0	540.331	-0.461	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000100928021	554525315	/nfs/dbraw/zinc/52/53/15/554525315.db2.gz	OQCNZMOWNDHSOZ-BPCXSFBWSA-N	0	0	540.331	-0.461	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	ZINC000100928022	554525364	/nfs/dbraw/zinc/52/53/64/554525364.db2.gz	OQCNZMOWNDHSOZ-GEYFKMQXSA-N	0	0	540.331	-0.461	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	ZINC000100928024	554525341	/nfs/dbraw/zinc/52/53/41/554525341.db2.gz	OQCNZMOWNDHSOZ-DCEWSRMLSA-N	0	0	540.331	-0.461	40	30		KBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000100928025	554525249	/nfs/dbraw/zinc/52/52/49/554525249.db2.gz	WHDWGAZLPKNHGL-BOLDKVPESA-N	0	0	523.348	-0.412	40	30		KBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000100928027	554525259	/nfs/dbraw/zinc/52/52/59/554525259.db2.gz	WHDWGAZLPKNHGL-KYFREVNRSA-N	0	0	523.348	-0.412	40	30		KBEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000100928028	554525291	/nfs/dbraw/zinc/52/52/91/554525291.db2.gz	ZYCZTSUYBWTLDM-HFLJFPFFSA-N	0	0	529.514	-0.342	40	30		KBEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000100928030	554525333	/nfs/dbraw/zinc/52/53/33/554525333.db2.gz	ZYCZTSUYBWTLDM-YIPHTFBLSA-N	0	0	529.514	-0.342	40	30		KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000103402371	555388487	/nfs/dbraw/zinc/38/84/87/555388487.db2.gz	RRWDASUNMJTBTI-SPJPEKEVSA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
CC(CC#CCC(C)(COS(C)(=O)=O)COS(C)(=O)=O)(COS(C)(=O)=O)COS(C)(=O)=O	ZINC000104149781	571375473	/nfs/dbraw/zinc/37/54/73/571375473.db2.gz	CBJLNQIJUFORHP-UHFFFAOYSA-N	0	0	542.672	-0.313	40	30		KBEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000104154418	571375547	/nfs/dbraw/zinc/37/55/47/571375547.db2.gz	UXXNHMUUIWRYQS-GHYKFQNRSA-N	0	0	532.567	-0.751	40	30		KBEBRN
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000104154421	571375612	/nfs/dbraw/zinc/37/56/12/571375612.db2.gz	UXXNHMUUIWRYQS-ZAPJKBGESA-N	0	0	532.567	-0.751	40	30		KBEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	ZINC000104154422	571375575	/nfs/dbraw/zinc/37/55/75/571375575.db2.gz	UXXNHMUUIWRYQS-CLBVLKOUSA-N	0	0	532.567	-0.751	40	30		KBEBRN
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	ZINC000104154425	571375513	/nfs/dbraw/zinc/37/55/13/571375513.db2.gz	UXXNHMUUIWRYQS-SOXILONMSA-N	0	0	532.567	-0.751	40	30		KBEBRN
OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H]2C(=CNNc2ccccc2)N=Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000104378687	571379777	/nfs/dbraw/zinc/37/97/77/571379777.db2.gz	DFQOBQFEEIHISS-WMHAGKSRSA-N	0	0	502.524	-0.503	40	30		KBEBRN
OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H]2C(=CNNc2ccccc2)N=Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000104378690	571379760	/nfs/dbraw/zinc/37/97/60/571379760.db2.gz	DFQOBQFEEIHISS-UDNMBNMYSA-N	0	0	502.524	-0.503	40	30		KBEBRN
OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H]2C(=CNNc2ccccc2)N=Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000104378692	571379734	/nfs/dbraw/zinc/37/97/34/571379734.db2.gz	DFQOBQFEEIHISS-FXSKVHNCSA-N	0	0	502.524	-0.503	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2nc3nn[n-]c3c(=O)[nH]2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104391316	571379952	/nfs/dbraw/zinc/37/99/52/571379952.db2.gz	ULRJZTQCEUCEEC-DVWQOMCDSA-N	0	0	608.568	-0.747	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2nc3nn[n-]c3c(=O)[nH]2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000104391319	571379997	/nfs/dbraw/zinc/37/99/97/571379997.db2.gz	ULRJZTQCEUCEEC-BZJPAAALSA-N	0	0	608.568	-0.747	40	30		KBEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2nc3nn[n-]c3c(=O)[nH]2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104391323	571380017	/nfs/dbraw/zinc/38/00/17/571380017.db2.gz	ULRJZTQCEUCEEC-YZBHISTPSA-N	0	0	608.568	-0.747	40	30		KBEBRN
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000104530098	571381379	/nfs/dbraw/zinc/38/13/79/571381379.db2.gz	DTLVBHCSSNJCMJ-IECBHUPTSA-N	0	0	588.680	-0.108	40	30		KBEBRN
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000104530109	571381356	/nfs/dbraw/zinc/38/13/56/571381356.db2.gz	DTLVBHCSSNJCMJ-KHCICDEESA-N	0	0	588.680	-0.108	40	30		KBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	ZINC000150384947	571468502	/nfs/dbraw/zinc/46/85/02/571468502.db2.gz	LVXSMDFTFXVSFM-QUOMSOTFSA-N	0	0	678.593	-0.988	40	30		KBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	ZINC000150384948	571468475	/nfs/dbraw/zinc/46/84/75/571468475.db2.gz	LVXSMDFTFXVSFM-QDQRMJIKSA-N	0	0	678.593	-0.988	40	30		KBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	ZINC000150384949	571468455	/nfs/dbraw/zinc/46/84/55/571468455.db2.gz	LVXSMDFTFXVSFM-CHVRGGKTSA-N	0	0	678.593	-0.988	40	30		KBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	ZINC000150384950	571468453	/nfs/dbraw/zinc/46/84/53/571468453.db2.gz	LVXSMDFTFXVSFM-ILUXJVLQSA-N	0	0	678.593	-0.988	40	30		KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000150485237	571515768	/nfs/dbraw/zinc/51/57/68/571515768.db2.gz	DTZMSDADRKLCQE-BAHRESBFSA-N	0	0	789.099	-0.186	40	30		KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000150485240	571515756	/nfs/dbraw/zinc/51/57/56/571515756.db2.gz	DTZMSDADRKLCQE-HYFBCXPASA-N	0	0	789.099	-0.186	40	30		KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000150485244	571515726	/nfs/dbraw/zinc/51/57/26/571515726.db2.gz	DTZMSDADRKLCQE-RFMXWLSYSA-N	0	0	789.099	-0.186	40	30	world	KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000150485248	571515733	/nfs/dbraw/zinc/51/57/33/571515733.db2.gz	DTZMSDADRKLCQE-ZTMRPBCXSA-N	0	0	789.099	-0.186	40	30		KBEBRN
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000159979945	571530757	/nfs/dbraw/zinc/53/07/57/571530757.db2.gz	PVJHJVSTNKPWMS-RJESQKRESA-N	0	0	673.786	-0.213	40	30		KBEBRN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000214945998	571582080	/nfs/dbraw/zinc/58/20/80/571582080.db2.gz	YCGZDGOCJORRHA-IUEKTVKYSA-N	0	0	764.892	-0.042	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H](/C=N\Cc2ccccc2)[C@@H](CO)O[C@H](O)/C=N/Cc2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217413170	571601429	/nfs/dbraw/zinc/60/14/29/571601429.db2.gz	VTNPTCOBMFYWJB-FUKMCYSKSA-N	0	0	560.600	-0.020	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H](/C=N\Cc2ccccc2)[C@H](CO)O[C@H](O)/C=N/Cc2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217413248	571601345	/nfs/dbraw/zinc/60/13/45/571601345.db2.gz	VTNPTCOBMFYWJB-GVOXYVPHSA-N	0	0	560.600	-0.020	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H](/C=N\Cc2ccccc2)[C@@H](CO)O[C@H](O)/C=N/Cc2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217413345	571601420	/nfs/dbraw/zinc/60/14/20/571601420.db2.gz	VTNPTCOBMFYWJB-YVFFSHFESA-N	0	0	560.600	-0.020	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H](C/N=C/c2ccccc2)[C@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217416430	571601408	/nfs/dbraw/zinc/60/14/08/571601408.db2.gz	SAJBTPYMRMLKDV-QBQLAREQSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217416516	571601343	/nfs/dbraw/zinc/60/13/43/571601343.db2.gz	SAJBTPYMRMLKDV-OCSRVKGDSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H](C/N=C/c2ccccc2)[C@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217416592	571601338	/nfs/dbraw/zinc/60/13/38/571601338.db2.gz	SAJBTPYMRMLKDV-DRKIMNIISA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H](C/N=C/c2ccccc2)[C@@H](CO)O[C@H](O)C/N=C/c2ccccc2)O[C@H](CO)[C@@H]1O	ZINC000217416667	571601413	/nfs/dbraw/zinc/60/14/13/571601413.db2.gz	SAJBTPYMRMLKDV-FGKKTRFLSA-N	0	0	560.600	-0.324	40	30		KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000222078968	571604770	/nfs/dbraw/zinc/60/47/70/571604770.db2.gz	DTZMSDADRKLCQE-HYXQPSGNSA-N	0	0	789.099	-0.186	40	30		KBEBRN
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ZINC000222803354	571399818	/nfs/dbraw/zinc/39/98/18/571399818.db2.gz	FLGCCIHLPCYSCV-UHFFFAOYSA-N	0	0	584.700	-0.189	40	30		KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000227043649	560042128	/nfs/dbraw/zinc/04/21/28/560042128.db2.gz	RRWDASUNMJTBTI-GZPHMMDVSA-N	0	0	525.276	-0.570	40	30	biogenic,in-vitro	KBEBRN
CCOc1ccc(Br)cc1CN=Nc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000227240290	572152078	/nfs/dbraw/zinc/15/20/78/572152078.db2.gz	KNMAOJXCXFTEBS-LNRJIUDZSA-N	0	0	524.332	-0.080	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC	ZINC000227240322	572152410	/nfs/dbraw/zinc/15/24/10/572152410.db2.gz	OQCNZMOWNDHSOZ-SQRINIEYSA-N	0	0	540.331	-0.461	40	30		KBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000227240347	572152310	/nfs/dbraw/zinc/15/23/10/572152310.db2.gz	WHDWGAZLPKNHGL-LNRJIUDZSA-N	0	0	523.348	-0.412	40	30		KBEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000227240362	572152257	/nfs/dbraw/zinc/15/22/57/572152257.db2.gz	ZYCZTSUYBWTLDM-IMOPTKBJSA-N	0	0	529.514	-0.342	40	30		KBEBRN
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000230033032	572180721	/nfs/dbraw/zinc/18/07/21/572180721.db2.gz	PVJHJVSTNKPWMS-GHIUXRNCSA-N	0	0	673.786	-0.213	40	30		KBEBRN
COCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000230493859	572187130	/nfs/dbraw/zinc/18/71/30/572187130.db2.gz	PHNXKFXTQIHOCL-UHFFFAOYSA-N	0	0	553.602	-0.237	40	30		KBEBRN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000230494441	572187110	/nfs/dbraw/zinc/18/71/10/572187110.db2.gz	UCJSJBIJPAZUGU-AVYPCKFXSA-N	0	0	500.574	-0.141	40	30		KBEBRN
O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000230494816	572187019	/nfs/dbraw/zinc/18/70/19/572187019.db2.gz	DWCKFVMHVUBCKY-UHFFFAOYSA-N	0	0	752.764	-0.853	40	30		KBEBRN
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000230494901	572186988	/nfs/dbraw/zinc/18/69/88/572186988.db2.gz	KLSDLLFNPXNSEL-UHFFFAOYSA-N	0	0	729.814	-0.171	40	30		KBEBRN
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000248007197	572252296	/nfs/dbraw/zinc/25/22/96/572252296.db2.gz	PVJHJVSTNKPWMS-JLFWUPFSSA-N	0	0	673.786	-0.213	40	30		KBEBRN
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000248007203	572252249	/nfs/dbraw/zinc/25/22/49/572252249.db2.gz	PVJHJVSTNKPWMS-LFYAFONDSA-N	0	0	673.786	-0.213	40	30		KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000253573669	560039795	/nfs/dbraw/zinc/03/97/95/560039795.db2.gz	RRWDASUNMJTBTI-BIFUMQKJSA-N	0	0	525.276	-0.158	40	30	biogenic,in-vitro	KBEBRN
Nc1nc2c(nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000253573670	560039804	/nfs/dbraw/zinc/03/98/04/560039804.db2.gz	RRWDASUNMJTBTI-DCFCVCRCSA-N	0	0	525.276	-0.158	40	30	biogenic,in-vitro	KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000257345316	572320339	/nfs/dbraw/zinc/32/03/39/572320339.db2.gz	DTZMSDADRKLCQE-NFTQXYDQSA-N	0	0	789.099	-0.186	40	30		KBEBRN
CC(=O)Nc1c(I)c(C(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO)c(I)c(N(C)C(C)=O)c1I	ZINC000257345317	572320331	/nfs/dbraw/zinc/32/03/31/572320331.db2.gz	DTZMSDADRKLCQE-UGEREYQASA-N	0	0	789.099	-0.186	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	ZINC000257346753	572320465	/nfs/dbraw/zinc/32/04/65/572320465.db2.gz	BYLAFJIXBWBRDI-ATKZFAMSSA-N	0	0	510.305	-0.057	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000257346754	572320452	/nfs/dbraw/zinc/32/04/52/572320452.db2.gz	BYLAFJIXBWBRDI-KFFALWPESA-N	0	0	510.305	-0.057	40	30		KBEBRN
COc1ccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Br	ZINC000257346755	572320488	/nfs/dbraw/zinc/32/04/88/572320488.db2.gz	BYLAFJIXBWBRDI-YYLZNYTKSA-N	0	0	510.305	-0.057	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000257346761	572320439	/nfs/dbraw/zinc/32/04/39/572320439.db2.gz	FPYAHQKKNJGSMS-FQNUYFFNSA-N	0	0	517.503	-0.074	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000257346762	572320454	/nfs/dbraw/zinc/32/04/54/572320454.db2.gz	FPYAHQKKNJGSMS-RGDMQEQTSA-N	0	0	517.503	-0.074	40	30		KBEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000257346763	572320494	/nfs/dbraw/zinc/32/04/94/572320494.db2.gz	FPYAHQKKNJGSMS-VBWKHAAMSA-N	0	0	517.503	-0.074	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1OC	ZINC000257346790	572320458	/nfs/dbraw/zinc/32/04/58/572320458.db2.gz	OQCNZMOWNDHSOZ-FIICNIFDSA-N	0	0	540.331	-0.049	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000257346791	572320492	/nfs/dbraw/zinc/32/04/92/572320492.db2.gz	OQCNZMOWNDHSOZ-PLCCKCANSA-N	0	0	540.331	-0.049	40	30		KBEBRN
COc1cc(Br)c(C=NNc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1OC	ZINC000257346792	572320450	/nfs/dbraw/zinc/32/04/50/572320450.db2.gz	OQCNZMOWNDHSOZ-RYYPDEQHSA-N	0	0	540.331	-0.049	40	30		KBEBRN
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ZINC000258839929	572322602	/nfs/dbraw/zinc/32/26/02/572322602.db2.gz	YDQVNIRDMQKBEP-UHFFFAOYSA-N	0	0	628.753	-0.172	40	30		KBEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000271775227	572133642	/nfs/dbraw/zinc/13/36/42/572133642.db2.gz	KEJCWVGMRLCZQQ-DGVXXNCNSA-N	0	0	510.481	-0.168	40	30		KBEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000271775241	572133542	/nfs/dbraw/zinc/13/35/42/572133542.db2.gz	KEJCWVGMRLCZQQ-MAZCYNQFSA-N	0	0	510.481	-0.168	40	30		KBEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1	ZINC000299888698	572142150	/nfs/dbraw/zinc/14/21/50/572142150.db2.gz	UIYAXIPXULMHAI-RDTXWAMCSA-N	0	0	593.648	-0.185	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575421563	1066209188	/nfs/dbraw/zinc/20/91/88/1066209188.db2.gz	JCSARTDOCFMSQS-PMACEKPBSA-N	0	0	524.602	-0.443	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575421571	1066209055	/nfs/dbraw/zinc/20/90/55/1066209055.db2.gz	JCSARTDOCFMSQS-UXHICEINSA-N	0	0	524.602	-0.443	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575421572	1066209121	/nfs/dbraw/zinc/20/91/21/1066209121.db2.gz	JCSARTDOCFMSQS-VQTJNVASSA-N	0	0	524.602	-0.443	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575421573	1066209291	/nfs/dbraw/zinc/20/92/91/1066209291.db2.gz	JCSARTDOCFMSQS-WOJBJXKFSA-N	0	0	524.602	-0.443	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000575422064	1066208577	/nfs/dbraw/zinc/20/85/77/1066208577.db2.gz	KPXRCQVVDFIMLM-MYGLTJDJSA-N	0	0	596.690	-0.544	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000575422072	1066208561	/nfs/dbraw/zinc/20/85/61/1066208561.db2.gz	KPXRCQVVDFIMLM-URSFVKLHSA-N	0	0	596.690	-0.544	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000575422073	1066208640	/nfs/dbraw/zinc/20/86/40/1066208640.db2.gz	KPXRCQVVDFIMLM-YSFYHYPLSA-N	0	0	596.690	-0.544	40	30		KBEBRN
N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000575422074	1066208612	/nfs/dbraw/zinc/20/86/12/1066208612.db2.gz	KPXRCQVVDFIMLM-ZDNVTZCJSA-N	0	0	596.690	-0.544	40	30		KBEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1	ZINC001560406597	1066235398	/nfs/dbraw/zinc/23/53/98/1066235398.db2.gz	FYOBRLNNVGYVGR-CQSZACIVSA-N	0	0	592.640	-0.022	40	30		KBEBRN