smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cc(F)cc(CN2C[C@H](N3CCOCC3)[C@@H](C)C2)c1[O-]	ZINC000177256672	442321141	/nfs/dbraw/zinc/32/11/41/442321141.db2.gz	BUZXXFGVOYSVCQ-SJCJKPOMSA-N	-1	3	336.407	1.886	10	10		EDCEHM
CC(=O)c1cc(F)cc(CN2C[C@@H](C)[C@H](N3CCOCC3)C2)c1[O-]	ZINC000246300619	249307850	/nfs/dbraw/zinc/30/78/50/249307850.db2.gz	BUZXXFGVOYSVCQ-SJKOYZFVSA-N	-1	3	336.407	1.886	10	10		EDCEHM
Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c([O-])c1O	ZINC000179504788	442468657	/nfs/dbraw/zinc/46/86/57/442468657.db2.gz	AEJYRQBCLZMCDV-LBPRGKRZSA-N	-1	3	328.372	1.595	10	10		EDCEHM
CN(C(=O)c1cccc(O)c1[O-])[C@H]1CCCN(c2cccnn2)C1	ZINC000193078426	442711130	/nfs/dbraw/zinc/71/11/30/442711130.db2.gz	YVYKYYVTAOHYLI-LBPRGKRZSA-N	-1	3	328.372	1.629	10	10		EDCEHM
CCn1cc([C@H]2CN(C(=O)c3ccc(C)c(O)c3[O-])CCO2)cn1	ZINC000191779527	442509642	/nfs/dbraw/zinc/50/96/42/442509642.db2.gz	OCXOSAWHLBVEAM-CQSZACIVSA-N	-1	3	331.372	1.836	10	10		EDCEHM
CCOC(=O)c1ccc(NC=C2SC([N-]C(C)=O)=NC2=O)cc1	ZINC000618254467	450101710	/nfs/dbraw/zinc/10/17/10/450101710.db2.gz	BXNJJYXDSOIRFX-WQLSENKSSA-N	-1	3	333.369	1.882	10	10		EDCEHM
Cc1ccc(C(=O)N[C@@H]2CCc3nnc(C(C)C)n3C2)c([O-])c1O	ZINC000182279251	442752370	/nfs/dbraw/zinc/75/23/70/442752370.db2.gz	LWGPWQSJGQMNEV-LLVKDONJSA-N	-1	3	330.388	1.866	10	10		EDCEHM
CN(C(=O)c1cccc(O)c1[O-])[C@@H]1CCCN(c2cccnn2)C1	ZINC000193078414	442710993	/nfs/dbraw/zinc/71/09/93/442710993.db2.gz	YVYKYYVTAOHYLI-GFCCVEGCSA-N	-1	3	328.372	1.629	10	10		EDCEHM
Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)c([O-])c1O	ZINC000179506288	442469423	/nfs/dbraw/zinc/46/94/23/442469423.db2.gz	VGFYZZLGMUBIBO-UHFFFAOYSA-N	-1	3	328.372	1.549	10	10		EDCEHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019858352	279237127	/nfs/dbraw/zinc/23/71/27/279237127.db2.gz	FWXFFGWGMHQQTN-AHXJXLJNSA-N	-1	3	346.383	1.137	10	10		EDCEHM
O=C(c1cccc(O)c1[O-])N1CCN(C[C@@H](O)c2ccccc2)CC1	ZINC000188428363	442749030	/nfs/dbraw/zinc/74/90/30/442749030.db2.gz	OJQGEVHQNKZWDX-QGZVFWFLSA-N	-1	3	342.395	1.589	10	10		EDCEHM
CC(=O)c1cc(F)cc(CN2CCOC[C@H]2c2nc(C)no2)c1[O-]	ZINC000161206232	441972545	/nfs/dbraw/zinc/97/25/45/441972545.db2.gz	TZAFNOSPYKBCOW-AWEZNQCLSA-N	-1	3	335.335	1.999	10	10		EDCEHM
Cc1noc([C@H](C)N2CCN(C(=O)c3ccc(C)c(O)c3[O-])CC2)n1	ZINC000182418762	442765769	/nfs/dbraw/zinc/76/57/69/442765769.db2.gz	YGTRBCTUJBPHHW-NSHDSACASA-N	-1	3	346.387	1.617	10	10		EDCEHM
Cc1ccc(C(=O)N[C@H]2CCc3nnc(C(C)C)n3C2)c([O-])c1O	ZINC000182279272	442752438	/nfs/dbraw/zinc/75/24/38/442752438.db2.gz	LWGPWQSJGQMNEV-NSHDSACASA-N	-1	3	330.388	1.866	10	10		EDCEHM
Cc1ccc(N2CCCN(C(=O)c3ccc(C)c(O)c3[O-])CC2)nn1	ZINC000179494875	442466253	/nfs/dbraw/zinc/46/62/53/442466253.db2.gz	KFKOVEAJFFWQLR-UHFFFAOYSA-N	-1	3	342.399	1.857	10	10		EDCEHM
CCOCCN1CCN(C(=O)c2ccc(C)c(O)c2[O-])C[C@H]1CC	ZINC000182460193	442769936	/nfs/dbraw/zinc/76/99/36/442769936.db2.gz	ZXXPWFWSPCUACR-CQSZACIVSA-N	-1	3	336.432	1.979	10	10		EDCEHM
CCn1cc([C@@H]2CN(C(=O)c3ccc(C)c(O)c3[O-])CCO2)cn1	ZINC000191779510	442509879	/nfs/dbraw/zinc/50/98/79/442509879.db2.gz	OCXOSAWHLBVEAM-AWEZNQCLSA-N	-1	3	331.372	1.836	10	10		EDCEHM
CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004690237	279069879	/nfs/dbraw/zinc/06/98/79/279069879.db2.gz	FWXFFGWGMHQQTN-WZTLGTBRSA-N	-1	3	346.383	1.137	10	10		EDCEHM
CCN(Cc1cc(Br)ccc1[O-])C(=O)[C@H]1CNC(=O)C1	ZINC000175841903	528765450	/nfs/dbraw/zinc/76/54/50/528765450.db2.gz	FOMKPGIGARNIBI-SECBINFHSA-N	-1	3	341.205	1.639	10	10		EDCEHM
Cc1cc(C)n(C[C@H]2CN(C(=O)c3ccc(C)c(O)c3[O-])CCO2)n1	ZINC000182419064	442765720	/nfs/dbraw/zinc/76/57/20/442765720.db2.gz	DETXQKXKLIXYME-CQSZACIVSA-N	-1	3	345.399	1.761	10	10		EDCEHM
CC[C@H](O)CN1CCN(Cc2cc(Cl)cc(OC)c2[O-])CC1	ZINC000184691318	443061148	/nfs/dbraw/zinc/06/11/48/443061148.db2.gz	SKQXVHAPLNUJER-AWEZNQCLSA-N	-1	3	328.840	1.943	10	10		EDCEHM
Cc1cc(C)n(C[C@H]2CN(C(=O)c3cccc(O)c3[O-])CCO2)n1	ZINC000193062341	442709376	/nfs/dbraw/zinc/70/93/76/442709376.db2.gz	VGIOVTPWJBTPHY-CYBMUJFWSA-N	-1	3	331.372	1.452	10	10		EDCEHM
Cc1cnn(C[C@H]2CN(C(=O)c3ccc(C)c(O)c3[O-])CCO2)c1	ZINC000182430740	442766436	/nfs/dbraw/zinc/76/64/36/442766436.db2.gz	VQSBUJSPUAWAMI-CYBMUJFWSA-N	-1	3	331.372	1.452	10	10		EDCEHM
CC(=O)c1cc(F)cc(CN2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1[O-]	ZINC000177256654	442321158	/nfs/dbraw/zinc/32/11/58/442321158.db2.gz	BUZXXFGVOYSVCQ-PXAZEXFGSA-N	-1	3	336.407	1.886	10	10		EDCEHM
Cc1ccc(C(=O)N(C)[C@H]2CCCN(c3cccnn3)C2)c([O-])c1O	ZINC000182471634	442771877	/nfs/dbraw/zinc/77/18/77/442771877.db2.gz	YVFDUFBFNCKSLB-ZDUSSCGKSA-N	-1	3	342.399	1.937	10	10		EDCEHM
O=[N+]([O-])c1cc(Cl)cc(CN2CC[C@@H](N3CCOCC3)C2)c1[O-]	ZINC000120992369	442162546	/nfs/dbraw/zinc/16/25/46/442162546.db2.gz	ICLFABVPZQIDCL-CYBMUJFWSA-N	-1	3	341.795	1.860	10	10		EDCEHM
CCc1noc([C@@H](C)N2CCN(C(=O)c3cccc(O)c3[O-])CC2)n1	ZINC000193065077	442709564	/nfs/dbraw/zinc/70/95/64/442709564.db2.gz	NUZULZJHLMBPEU-LLVKDONJSA-N	-1	3	346.387	1.562	10	10		EDCEHM
COc1ccc(OC)c2c1C(=O)c1ccc(-c3nnn[n-]3)cc1C2=O	ZINC000003810508	210076953	/nfs/dbraw/zinc/07/69/53/210076953.db2.gz	NRUNESGKQXAVPG-UHFFFAOYSA-N	-1	3	336.307	1.659	10	10		EDCEHM
COc1ccc(OC)c2c1C(=O)c1ccc(-c3nn[n-]n3)cc1C2=O	ZINC000003810508	210076955	/nfs/dbraw/zinc/07/69/55/210076955.db2.gz	NRUNESGKQXAVPG-UHFFFAOYSA-N	-1	3	336.307	1.659	10	10		EDCEHM
Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3cccc(O)c3[O-])C2)n1	ZINC000193074771	442710743	/nfs/dbraw/zinc/71/07/43/442710743.db2.gz	MSVPKPOEBWAYAJ-ZDUSSCGKSA-N	-1	3	330.388	1.859	10	10		EDCEHM
[O-]c1ccc(Cl)cc1CN1CCN(c2ccc3nncn3n2)CC1	ZINC000120482919	596540075	/nfs/dbraw/zinc/54/00/75/596540075.db2.gz	UZRGVPDPACSXBM-UHFFFAOYSA-N	-1	3	344.806	1.806	10	10		EDCEHM
Cc1nc(C)n(C[C@@H]2CCCN(C(=O)c3cccc(O)c3[O-])C2)n1	ZINC000193074757	442710577	/nfs/dbraw/zinc/71/05/77/442710577.db2.gz	MSVPKPOEBWAYAJ-CYBMUJFWSA-N	-1	3	330.388	1.859	10	10		EDCEHM
COc1cc(Cl)cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)c1[O-]	ZINC000184690034	443059398	/nfs/dbraw/zinc/05/93/98/443059398.db2.gz	JYUFPIQRIUGBFT-NWDGAFQWSA-N	-1	3	328.840	1.941	10	10		EDCEHM
COc1ccc2ccc([O-])c(CN3C[C@@H](C)O[C@H](C(N)=O)C3)c2c1	ZINC000120220488	596345212	/nfs/dbraw/zinc/34/52/12/596345212.db2.gz	IXBSASHKJAKCBH-DIFFPNOSSA-N	-1	3	330.384	1.629	10	10		EDCEHM
Cc1ccc(C(=O)N[C@@H]2CCc3nc(C(C)C)nn3C2)c([O-])c1O	ZINC000182597050	442792869	/nfs/dbraw/zinc/79/28/69/442792869.db2.gz	BMNQGUIVOBOAEB-LLVKDONJSA-N	-1	3	330.388	1.866	10	10		EDCEHM
Cc1ccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c([O-])c1O	ZINC000179484053	442463854	/nfs/dbraw/zinc/46/38/54/442463854.db2.gz	HLKIICSNEXTRJE-UHFFFAOYSA-N	-1	3	344.415	1.488	10	10		EDCEHM
CC(=O)c1cc(F)cc(CN2CCO[C@H](c3nnc(C)[nH]3)C2)c1[O-]	ZINC000175742987	527209905	/nfs/dbraw/zinc/20/99/05/527209905.db2.gz	KUOFGHFZVPMVRM-AWEZNQCLSA-N	-1	3	334.351	1.734	10	10		EDCEHM
CC(=O)c1cc(F)cc(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1[O-]	ZINC000175742987	527209908	/nfs/dbraw/zinc/20/99/08/527209908.db2.gz	KUOFGHFZVPMVRM-AWEZNQCLSA-N	-1	3	334.351	1.734	10	10		EDCEHM
CN(C)C[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1	ZINC000128196508	442251119	/nfs/dbraw/zinc/25/11/19/442251119.db2.gz	CTMXBHOUBNBTIG-GFCCVEGCSA-N	-1	3	329.784	1.716	10	10		EDCEHM
Cn1cc(CN2CCCN(C(=O)c3cccc(O)c3[O-])CC2)cn1	ZINC000187075860	442651399	/nfs/dbraw/zinc/65/13/99/442651399.db2.gz	ZHONQBQKOUPTOI-UHFFFAOYSA-N	-1	3	330.388	1.179	10	10		EDCEHM
CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019858350	279069738	/nfs/dbraw/zinc/06/97/38/279069738.db2.gz	FWXFFGWGMHQQTN-MOROJQBDSA-N	-1	3	346.383	1.137	10	10		EDCEHM
COc1c([O-])cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000014436387	201365756	/nfs/dbraw/zinc/36/57/56/201365756.db2.gz	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	-1	3	334.280	1.195	10	10	in-vitro	EDCEHM
Cc1ccc(C(=O)N2CCC(N(C)c3cccnn3)CC2)c([O-])c1O	ZINC000179502599	442468729	/nfs/dbraw/zinc/46/87/29/442468729.db2.gz	CKFGDWQFEZHFCR-UHFFFAOYSA-N	-1	3	342.399	1.937	10	10		EDCEHM
Cc1ccc(N2CCCN(C(=O)c3cccc(O)c3[O-])CC2)nn1	ZINC000188481996	442755251	/nfs/dbraw/zinc/75/52/51/442755251.db2.gz	YDYPDMFIQOXZQR-UHFFFAOYSA-N	-1	3	328.372	1.549	10	10		EDCEHM