smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2N=C(C)/C(=C(\C)NN3CC[NH+](C)CC3)C2=O)cc1	ZINC000112113459	534020288	/nfs/dbraw/zinc/02/02/88/534020288.db2.gz	ZFFPVVZHVHTYGF-LGMDPLHJSA-N	1	1	343.431	1.444	40	10		EDCBMO
Nc1nc2c(c(N)n1)C[C@]1(CCC[N@@H+](Cc3ccccc3O)CC1)O2	ZINC000257274352	443126378	/nfs/dbraw/zinc/12/63/78/443126378.db2.gz	NKQKWHCOTZKRDG-GOSISDBHSA-N	1	1	341.415	1.706	40	10		EDCBMO
Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@@H+]2C[C@@H]1C	ZINC000019570607	441257769	/nfs/dbraw/zinc/25/77/69/441257769.db2.gz	STXRSMVVOYRBTR-PWIZWCRZSA-N	1	1	345.487	1.471	40	10		EDCBMO
CC(C)C[N@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514290412	448161998	/nfs/dbraw/zinc/16/19/98/448161998.db2.gz	YKQDCROYABYQEE-ZWKOTPCHSA-N	1	1	345.487	1.353	40	10	biogenic,in-vitro	EDCBMO
Nc1ccc(NC(=O)C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1	ZINC000035325307	213022193	/nfs/dbraw/zinc/02/21/93/213022193.db2.gz	RWHZYUCUBSDVQP-UONOGXRCSA-N	1	1	338.411	1.488	40	10		EDCBMO
Nc1ccc(NC(=O)C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1	ZINC000035325307	213022195	/nfs/dbraw/zinc/02/21/95/213022195.db2.gz	RWHZYUCUBSDVQP-UONOGXRCSA-N	1	1	338.411	1.488	40	10		EDCBMO
Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2C[C@@H](O)C[N@@H+]2C[C@H]1C	ZINC000019570616	441257775	/nfs/dbraw/zinc/25/77/75/441257775.db2.gz	STXRSMVVOYRBTR-LSTHTHJFSA-N	1	1	345.487	1.471	40	10		EDCBMO
Cc1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccc(N(C)CCO)cc1)C2	ZINC000019576599	212045453	/nfs/dbraw/zinc/04/54/53/212045453.db2.gz	XVPQVKYREOJCNN-UHFFFAOYSA-N	1	1	328.416	1.477	40	10		EDCBMO
Cc1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccc(N(C)CCO)cc1)C2	ZINC000019576599	212045455	/nfs/dbraw/zinc/04/54/55/212045455.db2.gz	XVPQVKYREOJCNN-UHFFFAOYSA-N	1	1	328.416	1.477	40	10		EDCBMO
COc1ccc(C[N@H+]2CC[C@@H](CO)N(C)c3cccnc3C2)c(O)c1	ZINC000225496150	443107939	/nfs/dbraw/zinc/10/79/39/443107939.db2.gz	DYALQQYDTHOQJA-HNNXBMFYSA-N	1	1	343.427	1.999	40	10	biogenic,in-vitro	EDCBMO
Cn1ccnc1C[N@@H+]1CCCN(c2ccc3c(c2)OCCO3)CC1	ZINC000012143339	441127471	/nfs/dbraw/zinc/12/74/71/441127471.db2.gz	MAFNYBRYKWEXMZ-UHFFFAOYSA-N	1	1	328.416	1.904	40	10		EDCBMO
Cn1ccnc1C[N@H+]1CCCN(c2ccc3c(c2)OCCO3)CC1	ZINC000012143339	441127473	/nfs/dbraw/zinc/12/74/73/441127473.db2.gz	MAFNYBRYKWEXMZ-UHFFFAOYSA-N	1	1	328.416	1.904	40	10		EDCBMO
Nc1ccc(NC(=O)C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1	ZINC000035325312	441603335	/nfs/dbraw/zinc/60/33/35/441603335.db2.gz	RWHZYUCUBSDVQP-KGLIPLIRSA-N	1	1	338.411	1.488	40	10		EDCBMO
Nc1ccc(NC(=O)C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1	ZINC000035325312	441603339	/nfs/dbraw/zinc/60/33/39/441603339.db2.gz	RWHZYUCUBSDVQP-KGLIPLIRSA-N	1	1	338.411	1.488	40	10		EDCBMO
O=C(Cc1nnc2ccccc2n1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000016479818	441225792	/nfs/dbraw/zinc/22/57/92/441225792.db2.gz	ZZOGVRABUXPAQA-UHFFFAOYSA-N	1	1	347.422	1.912	40	10		EDCBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575910	441258247	/nfs/dbraw/zinc/25/82/47/441258247.db2.gz	MIEOHUNGRBBVQZ-ZYSHUDEJSA-N	1	1	331.460	1.163	40	10		EDCBMO
COC[C@]1(CC(N)=O)C[N@H+](Cc2ccc(N3CCCC3)cc2)CCO1	ZINC000585277707	448725587	/nfs/dbraw/zinc/72/55/87/448725587.db2.gz	KUQWZSHSFLMPTL-IBGZPJMESA-N	1	1	347.459	1.380	40	10		EDCBMO
COC[C@]1(CC(N)=O)C[N@@H+](Cc2ccc(N3CCCC3)cc2)CCO1	ZINC000585277707	448725591	/nfs/dbraw/zinc/72/55/91/448725591.db2.gz	KUQWZSHSFLMPTL-IBGZPJMESA-N	1	1	347.459	1.380	40	10		EDCBMO
OC[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)C[N@@H+]1Cc1cccc(F)c1O	ZINC000585291828	448736110	/nfs/dbraw/zinc/73/61/10/448736110.db2.gz	DWAGXWJYMAWLHU-QGPMSJSTSA-N	1	1	335.350	1.992	40	10		EDCBMO
OC[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)C[N@H+]1Cc1cccc(F)c1O	ZINC000585291828	448736113	/nfs/dbraw/zinc/73/61/13/448736113.db2.gz	DWAGXWJYMAWLHU-QGPMSJSTSA-N	1	1	335.350	1.992	40	10		EDCBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575908	441258716	/nfs/dbraw/zinc/25/87/16/441258716.db2.gz	MIEOHUNGRBBVQZ-KFKAGJAMSA-N	1	1	331.460	1.163	40	10		EDCBMO
C[C@@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575249	441258853	/nfs/dbraw/zinc/25/88/53/441258853.db2.gz	MIEOHUNGRBBVQZ-AYOQOUSVSA-N	1	1	331.460	1.163	40	10		EDCBMO
Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@@H+]2C[C@H]1C	ZINC000019570613	441257800	/nfs/dbraw/zinc/25/78/00/441257800.db2.gz	STXRSMVVOYRBTR-NSISKUIASA-N	1	1	345.487	1.471	40	10		EDCBMO
COC[C@@]1(CC(N)=O)C[N@H+](Cc2ccc(N3CCCC3)cc2)CCO1	ZINC000585277722	448725635	/nfs/dbraw/zinc/72/56/35/448725635.db2.gz	KUQWZSHSFLMPTL-LJQANCHMSA-N	1	1	347.459	1.380	40	10		EDCBMO
COC[C@@]1(CC(N)=O)C[N@@H+](Cc2ccc(N3CCCC3)cc2)CCO1	ZINC000585277722	448725641	/nfs/dbraw/zinc/72/56/41/448725641.db2.gz	KUQWZSHSFLMPTL-LJQANCHMSA-N	1	1	347.459	1.380	40	10		EDCBMO
Nc1nc(N2CCCC2)nc2c1CC[N@@H+](Cc1ccccc1O)C2	ZINC000012338379	441131369	/nfs/dbraw/zinc/13/13/69/441131369.db2.gz	RWBUQSIEZLLCDQ-UHFFFAOYSA-N	1	1	325.416	1.923	40	10		EDCBMO
COc1ccccc1N1CC[NH+](C[C@H](O)c2ccc(O)c(O)c2)CC1	ZINC000031298027	441521289	/nfs/dbraw/zinc/52/12/89/441521289.db2.gz	QESTYTNSJJTQCI-SFHVURJKSA-N	1	1	344.411	1.962	40	10	in-man	EDCBMO