smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=[NH2+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005411785	561695950	/nfs/dbraw/zinc/69/59/50/561695950.db2.gz	BLLIIPIJZPKUEG-DBNBKKDYSA-N	2	2	526.542	1.214	1	10		KDCFLP
COc1cccc2c1C(=[NH2+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005411788	561695978	/nfs/dbraw/zinc/69/59/78/561695978.db2.gz	BLLIIPIJZPKUEG-HPTNQIKVSA-N	2	2	526.542	1.214	1	10		KDCFLP
COc1cccc2c1C(=[NH2+])c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000008682290	561707340	/nfs/dbraw/zinc/70/73/40/561707340.db2.gz	BLLIIPIJZPKUEG-RUHBSJOASA-N	2	2	526.542	1.214	1	10		KDCFLP
COc1cc2c3c(n(CCC[NH2+]CC[NH2+]CCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027645245	561875659	/nfs/dbraw/zinc/87/56/59/561875659.db2.gz	AAZIBWUYOAPVMI-UHFFFAOYSA-N	3	2	508.575	1.877	1	10		KDCFLP
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@@H]([NH3+])C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@@H+]1C	ZINC000042803371	562088187	/nfs/dbraw/zinc/08/81/87/562088187.db2.gz	IDGGTQFUYFZADM-MKCYGLBDSA-N	2	2	615.705	1.971	1	10		KDCFLP
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@@H]([NH3+])C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@H+]1C	ZINC000042803371	562088186	/nfs/dbraw/zinc/08/81/86/562088186.db2.gz	IDGGTQFUYFZADM-MKCYGLBDSA-N	2	2	615.705	1.971	1	10		KDCFLP
CC[NH+](CC)[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000049841222	562688109	/nfs/dbraw/zinc/68/81/09/562688109.db2.gz	MVMYIYTYHOVBNC-LYTSOOSKSA-N	2	2	640.686	1.283	1	10		KDCFLP
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@H]([NH3+])C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@@H+]1C	ZINC000058592421	562700591	/nfs/dbraw/zinc/70/05/91/562700591.db2.gz	IDGGTQFUYFZADM-AYNXZWFTSA-N	2	2	615.705	1.971	1	10		KDCFLP
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@H]([NH3+])C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@H+]1C	ZINC000058592421	562700590	/nfs/dbraw/zinc/70/05/90/562700590.db2.gz	IDGGTQFUYFZADM-AYNXZWFTSA-N	2	2	615.705	1.971	1	10		KDCFLP
CNC(=[NH2+])NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4cc[nH+]c(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O	ZINC000085568887	291705090	/nfs/dbraw/zinc/70/50/90/291705090.db2.gz	KIMOSJNRWYXFQT-SLASGORFSA-N	2	2	741.798	1.364	1	10	biogenic,in-vitro	KDCFLP
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3cc[nH+]c(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)[nH+]c3)cc(O)c1C2=O	ZINC000085568944	565144469	/nfs/dbraw/zinc/14/44/69/565144469.db2.gz	DQBMHQGKTCLKDY-CAQNPGQBSA-N	2	2	672.691	1.098	1	10	biogenic,in-vitro	KDCFLP
[N-]=[N+]=NCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095548806	562759484	/nfs/dbraw/zinc/75/94/84/562759484.db2.gz	MYVUEODOVVIFLC-IHZBLBIESA-N	2	2	782.911	1.477	1	10		KDCFLP
[N-]=[N+]=NCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095548806	562759483	/nfs/dbraw/zinc/75/94/83/562759483.db2.gz	MYVUEODOVVIFLC-IHZBLBIESA-N	2	2	782.911	1.477	1	10		KDCFLP
O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCC[NH+]1CCOCC1)Cc1cccnc1	ZINC000103246056	562819814	/nfs/dbraw/zinc/81/98/14/562819814.db2.gz	HRFQLDLMQNMNDE-FTJBHMTQSA-N	2	2	572.732	1.482	1	10		KDCFLP
O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCC[NH+]1CCOCC1)Cc1cccnc1	ZINC000103246060	562819824	/nfs/dbraw/zinc/81/98/24/562819824.db2.gz	HRFQLDLMQNMNDE-UIOOFZCWSA-N	2	2	572.732	1.482	1	10		KDCFLP
O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1	ZINC000103246074	562819774	/nfs/dbraw/zinc/81/97/74/562819774.db2.gz	YYTKYXPQCPHWLH-FTJBHMTQSA-N	2	2	523.634	1.825	1	10		KDCFLP
O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1	ZINC000103246077	562819802	/nfs/dbraw/zinc/81/98/02/562819802.db2.gz	YYTKYXPQCPHWLH-UIOOFZCWSA-N	2	2	523.634	1.825	1	10		KDCFLP
O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1	ZINC000103246079	562819811	/nfs/dbraw/zinc/81/98/11/562819811.db2.gz	YYTKYXPQCPHWLH-CLJLJLNGSA-N	2	2	523.634	1.825	1	10		KDCFLP
O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCC[NH+]1CCOCC1	ZINC000103246081	562819840	/nfs/dbraw/zinc/81/98/40/562819840.db2.gz	YYTKYXPQCPHWLH-IZZNHLLZSA-N	2	2	523.634	1.825	1	10		KDCFLP
O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCC[NH+]1CCOCC1)Cc1cccnc1	ZINC000169311303	562855065	/nfs/dbraw/zinc/85/50/65/562855065.db2.gz	HRFQLDLMQNMNDE-IZZNHLLZSA-N	2	2	572.732	1.482	1	10		KDCFLP
O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCC[NH+]1CCOCC1)Cc1cccnc1	ZINC000169311305	562855071	/nfs/dbraw/zinc/85/50/71/562855071.db2.gz	HRFQLDLMQNMNDE-CLJLJLNGSA-N	2	2	572.732	1.482	1	10		KDCFLP