smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CC[NH2+]C[C@](C)(COC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005047613	552492709	/nfs/dbraw/zinc/49/27/09/552492709.db2.gz	YJXKZSSBMHPCCI-XMMPIXPASA-N	1	2	515.523	3.194	40	5		KGBBLO
COc1ccc2c3nccc4c5cc(OCC(=O)NCCCn6cc[nH+]c6)ccc5n(c43)c(=O)c2c1OC	ZINC000008791882	553147254	/nfs/dbraw/zinc/14/72/54/553147254.db2.gz	PNGKPYWCGMIZKR-UHFFFAOYSA-N	1	2	511.538	3.391	40	5	biogenic	KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Br)cc31)[N@@H+]1CCC[C@@H]21	ZINC000009357720	553247009	/nfs/dbraw/zinc/24/70/09/553247009.db2.gz	WNYNYQIBABOJEV-KEXUJGGDSA-N	1	2	511.332	3.097	40	5		KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Br)cc31)[N@H+]1CCC[C@@H]21	ZINC000009357720	553247008	/nfs/dbraw/zinc/24/70/08/553247008.db2.gz	WNYNYQIBABOJEV-KEXUJGGDSA-N	1	2	511.332	3.097	40	5		KGBBLO
CC(C)CC[NH2+]C[C@@](C)(COC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016921520	553583940	/nfs/dbraw/zinc/58/39/40/553583940.db2.gz	YJXKZSSBMHPCCI-DEOSSOPVSA-N	1	2	515.523	3.194	40	5		KGBBLO
Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CC[N+]([O-])(CCO)CC3)[nH+]c(C)n2)s1	ZINC000022055426	553724790	/nfs/dbraw/zinc/72/47/90/553724790.db2.gz	UEFNEEZCTQCRAW-UHFFFAOYSA-N	1	2	504.016	3.326	40	5	in-vitro	KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	ZINC000034719201	553996230	/nfs/dbraw/zinc/99/62/30/553996230.db2.gz	WNYNYQIBABOJEV-GKAYAJSDSA-N	1	2	511.332	3.097	40	5		KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	ZINC000034719201	553996227	/nfs/dbraw/zinc/99/62/27/553996227.db2.gz	WNYNYQIBABOJEV-GKAYAJSDSA-N	1	2	511.332	3.097	40	5		KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000101091406	554582553	/nfs/dbraw/zinc/58/25/53/554582553.db2.gz	WNYNYQIBABOJEV-CROMWVBPSA-N	1	2	511.332	3.097	40	5		KGBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000101091406	554582551	/nfs/dbraw/zinc/58/25/51/554582551.db2.gz	WNYNYQIBABOJEV-CROMWVBPSA-N	1	2	511.332	3.097	40	5		KGBBLO
CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O	ZINC000261363247	572105184	/nfs/dbraw/zinc/10/51/84/572105184.db2.gz	QIHWJKWOIJCHLS-JOCHJYFZSA-O	1	2	512.524	3.004	40	5		KGBBLO
CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O	ZINC000261363251	572105316	/nfs/dbraw/zinc/10/53/16/572105316.db2.gz	QIHWJKWOIJCHLS-QFIPXVFZSA-O	1	2	512.524	3.004	40	5		KGBBLO
CCC(=O)Oc1c([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)cc1[N+](=O)[O-]	ZINC000261363782	572105782	/nfs/dbraw/zinc/10/57/82/572105782.db2.gz	IFCJPOAKZWWTNT-HSZRJFAPSA-O	1	2	526.551	3.394	40	5		KGBBLO
CCC(=O)Oc1c([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)cc1[N+](=O)[O-]	ZINC000261363783	572105976	/nfs/dbraw/zinc/10/59/76/572105976.db2.gz	IFCJPOAKZWWTNT-QHCPKHFHSA-O	1	2	526.551	3.394	40	5		KGBBLO
CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000261364980	572107201	/nfs/dbraw/zinc/10/72/01/572107201.db2.gz	PCNCEPJOEPTAMY-IBGZPJMESA-O	1	2	533.340	3.171	40	5		KGBBLO
CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000261364981	572107300	/nfs/dbraw/zinc/10/73/00/572107300.db2.gz	PCNCEPJOEPTAMY-LJQANCHMSA-O	1	2	533.340	3.171	40	5		KGBBLO
CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	ZINC000261365297	572108078	/nfs/dbraw/zinc/10/80/78/572108078.db2.gz	RFGOKPIPEXNFPH-JOCHJYFZSA-O	1	2	512.524	3.004	40	5		KGBBLO
CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	ZINC000261365298	572107871	/nfs/dbraw/zinc/10/78/71/572107871.db2.gz	RFGOKPIPEXNFPH-QFIPXVFZSA-O	1	2	512.524	3.004	40	5		KGBBLO
CCC(=O)Oc1ccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c([N+](=O)[O-])c1OC	ZINC000261365937	572108502	/nfs/dbraw/zinc/10/85/02/572108502.db2.gz	WIRYBVCXPBNCSY-HSZRJFAPSA-O	1	2	526.551	3.394	40	5		KGBBLO
CCC(=O)Oc1ccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c([N+](=O)[O-])c1OC	ZINC000261365938	572108427	/nfs/dbraw/zinc/10/84/27/572108427.db2.gz	WIRYBVCXPBNCSY-QHCPKHFHSA-O	1	2	526.551	3.394	40	5		KGBBLO
COc1ccc(Cl)cc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000408612119	572276766	/nfs/dbraw/zinc/27/67/66/572276766.db2.gz	UGFLGYKDQJDETE-UHFFFAOYSA-N	1	2	521.983	3.164	40	5		KGBBLO