smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCN2CCCCC2)c1=O	ZINC000049036682	205124906	/nfs/dbraw/zinc/12/49/06/205124906.db2.gz	JESBAUWXVWUNFQ-UHFFFAOYSA-N	0	1	393.369	1.771	1	30		GDEFMN
CC(=O)O[C@@H]1C[C@H]2C[C@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1N2C	ZINC000040414171	205065530	/nfs/dbraw/zinc/06/55/30/205065530.db2.gz	YMIKMJVIDPJBQY-BFJAYTPKSA-N	0	1	384.410	1.467	1	30		GDEFMN
C=C1C[C@]23C(=O)C(=O)[C@H]4[C@]56C[C@@H](OC(C)=O)C[C@@]4(C)CN(C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36	ZINC000040392630	206194384	/nfs/dbraw/zinc/19/43/84/206194384.db2.gz	MCKIOPXSFPCTTR-NGELOBKFSA-N	0	1	397.471	1.568	1	30		GDEFMN
CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCOCC3)c2)CC1	ZINC000029039488	204886486	/nfs/dbraw/zinc/88/64/86/204886486.db2.gz	VTZUDEVOBJHTGP-UHFFFAOYSA-N	0	1	395.463	1.992	1	30		GDEFMN
C[NH+]1CCN(CC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN(C4CC4)[C@H]3[C@@H]2F)CC1	ZINC000052996814	205134756	/nfs/dbraw/zinc/13/47/56/205134756.db2.gz	GBQCOGSWSIDMQW-IAGOWNOFSA-N	0	1	379.407	1.120	1	30		GDEFMN
CC(=O)O[C@@H]1C[C@@H]2C[C@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1N2C	ZINC000040414174	205065008	/nfs/dbraw/zinc/06/50/08/205065008.db2.gz	YMIKMJVIDPJBQY-WMHQRMGPSA-N	0	1	384.410	1.467	1	30		GDEFMN
C=C1C[C@](Cn2ncc(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	ZINC000103284286	206229925	/nfs/dbraw/zinc/22/99/25/206229925.db2.gz	XCKBRBKXAREXGH-NRFANRHFSA-N	0	1	375.384	1.997	1	30		GDEFMN
CCCCCCCCCCCCS(=O)(=O)C[C@H]1N[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000095544033	208231680	/nfs/dbraw/zinc/23/16/80/208231680.db2.gz	KPIOUCRAKLBQGQ-XWTMOSNGSA-N	0	1	379.563	1.377	1	30		GDEFMN
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc2c(cc1Br)OCO2	ZINC000103248369	208421724	/nfs/dbraw/zinc/42/17/24/208421724.db2.gz	NELULMBEPVQNFL-NHCYSSNCSA-N	0	1	384.205	1.510	1	30		GDEFMN
C#CCN1c2ccccc2[C@@]2(N[C@@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100162495	518273919	/nfs/dbraw/zinc/27/39/19/518273919.db2.gz	TYOAHTVRXLESJN-BCJZVPSXSA-N	0	1	385.423	1.659	2	30		GDEFMN
CCN(CC)CCN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000028118763	207334420	/nfs/dbraw/zinc/33/44/20/207334420.db2.gz	GQTXFTBQRXBNRI-HXUWFJFHSA-N	0	1	399.472	1.699	1	30		GDEFMN
CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1	ZINC000013835751	207002055	/nfs/dbraw/zinc/00/20/55/207002055.db2.gz	SESDSMKBCYCQSU-WMLDXEAASA-N	0	1	397.497	1.208	1	30		GDEFMN
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1	ZINC000029037963	207352788	/nfs/dbraw/zinc/35/27/88/207352788.db2.gz	WKQUYZQZMVHYFW-HOTGVXAUSA-N	0	1	392.887	1.252	1	30		GDEFMN
CCCCC(=O)C=C(O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000029552498	207365649	/nfs/dbraw/zinc/36/56/49/207365649.db2.gz	PZPOKZVHLHLVQK-WNGLNPKMSA-N	0	1	386.485	1.006	1	30		GDEFMN
O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)NO	ZINC000013604341	206246695	/nfs/dbraw/zinc/24/66/95/206246695.db2.gz	ASCLGBCMRAJHLB-FARCUNLSSA-N	0	1	387.373	1.809	1	30		GDEFMN
C=C1C(=O)[C@]23[C@H](O)C1C(=O)C[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000040943150	560078774	/nfs/dbraw/zinc/07/87/74/560078774.db2.gz	VXFWYBMANDCLHW-KKLUHXGFSA-N	0	1	390.476	1.817	1	30	biogenic,in-vitro	GDEFMN
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N=C(N)N)cc1	ZINC000101739453	208397322	/nfs/dbraw/zinc/39/73/22/208397322.db2.gz	PKHWDOGHXYCWLD-SRZZPIQSSA-N	0	1	398.448	1.599	1	30		GDEFMN
C#CCN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000004689812	206227138	/nfs/dbraw/zinc/22/71/38/206227138.db2.gz	LYOAONQUUIWJHU-ODSAXCBOSA-N	0	1	399.450	1.655	2	30		GDEFMN
Cn1c2nc(NN=Cc3cccs3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000013143283	527121166	/nfs/dbraw/zinc/12/11/66/527121166.db2.gz	MDLZUHWOYJMSAN-JAIQZWGSSA-N	0	1	394.460	1.990	1	30		GDEFMN
C=C1C[C@@](Cn2ncc(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	ZINC000103284281	209143416	/nfs/dbraw/zinc/14/34/16/209143416.db2.gz	XCKBRBKXAREXGH-OAQYLSRUSA-N	0	1	375.384	1.997	1	30		GDEFMN
CN(C)CCCN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000014192336	210108494	/nfs/dbraw/zinc/10/84/94/210108494.db2.gz	MYMKQYDRRCJUAU-IBGZPJMESA-N	0	1	385.445	1.513	1	30		GDEFMN
CCCCCCCCCCCCS(=O)(=O)C[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000137281203	211489903	/nfs/dbraw/zinc/48/99/03/211489903.db2.gz	KPIOUCRAKLBQGQ-XMTFNYHQSA-N	0	1	379.563	1.377	1	30		GDEFMN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCO)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000082051670	211160520	/nfs/dbraw/zinc/16/05/20/211160520.db2.gz	VWQJVKQHXUQUIJ-BJFZXJCHSA-N	0	1	378.513	1.122	1	30		GDEFMN
N#CC1(c2ccccn2)CCN(Cc2cc(C(N)=O)c(=O)n3ccccc23)CC1	ZINC000095559832	211277673	/nfs/dbraw/zinc/27/76/73/211277673.db2.gz	QACVLFQXGRITHV-UHFFFAOYSA-N	0	1	387.443	1.851	1	30		GDEFMN
N#Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc43)CC2)cc1	ZINC000064549108	136156870	/nfs/dbraw/zinc/15/68/70/136156870.db2.gz	MLORNHCWYKBAPF-LJQANCHMSA-N	0	1	386.459	1.720	1	30		GDEFMN
CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C)c4n3)cc2)CC1	ZINC000103269273	136191018	/nfs/dbraw/zinc/19/10/18/136191018.db2.gz	JMWJWUXGCNSPDE-UHFFFAOYSA-N	0	1	375.436	1.696	1	30		GDEFMN
CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1)C(=O)[O-]	ZINC000014960776	221320438	/nfs/dbraw/zinc/32/04/38/221320438.db2.gz	SGNWRRWWDNCCEY-LBPRGKRZSA-N	0	1	399.860	1.181	1	30		GDEFMN
CCCCCCCCCCCCS(=O)(=O)C[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000095544031	222355209	/nfs/dbraw/zinc/35/52/09/222355209.db2.gz	KPIOUCRAKLBQGQ-BSDSXHPESA-N	0	1	379.563	1.377	1	30		GDEFMN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCC3)cc21	ZINC000014960792	221320323	/nfs/dbraw/zinc/32/03/23/221320323.db2.gz	DEPFCMSTRPLWNG-UHFFFAOYSA-N	0	1	397.844	1.079	1	30		GDEFMN
CC(C)(CNS(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1)C(=O)[O-]	ZINC000014960743	221320636	/nfs/dbraw/zinc/32/06/36/221320636.db2.gz	AGWMBDOBHRQXEM-UHFFFAOYSA-N	0	1	399.860	1.182	1	30		GDEFMN