smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CNC[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027104318	563039818	/nfs/dbraw/zinc/03/98/18/563039818.db2.gz	YAGNUGFFENXVOH-DNVCBOLYSA-N	0	1	435.484	1.386	1	30		IDEFMN
CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	ZINC000040973623	563115009	/nfs/dbraw/zinc/11/50/09/563115009.db2.gz	HJNKYGBTSGQBDU-HOCLYGCPSA-N	0	1	441.454	1.355	1	30		IDEFMN
CN1CC[C@@]23c4c5c(Oc6nnnn6-c6ccccc6)ccc4C[C@@H]1[C@]2(O)C=CC(=O)[C@@H]3O5	ZINC000064380882	563152799	/nfs/dbraw/zinc/15/27/99/563152799.db2.gz	RIFPYCYOYIUHHD-QOFIPBISSA-N	0	1	443.463	1.584	1	30		IDEFMN
C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CNC[C@H](O)COc2ccccc2C#N)cc1	ZINC000027104331	563039800	/nfs/dbraw/zinc/03/98/00/563039800.db2.gz	YAGNUGFFENXVOH-KXBFYZLASA-N	0	1	435.484	1.386	1	30		IDEFMN
N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000071318288	563162059	/nfs/dbraw/zinc/16/20/59/563162059.db2.gz	YGHNIVJEKSKDJB-WOJBJXKFSA-N	0	1	442.516	1.643	1	30		IDEFMN
COc1ncccc1C(=O)N1CC[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000040410475	563101740	/nfs/dbraw/zinc/10/17/40/563101740.db2.gz	WSZPVEPHZIBFKY-HXUWFJFHSA-N	0	1	430.468	1.738	1	30		IDEFMN
NC(N=O)NN=Cc1cc(I)cc(I)c1O	ZINC000005941446	562945448	/nfs/dbraw/zinc/94/54/48/562945448.db2.gz	KXSNVFASCLWWRY-KGVSQERTSA-N	0	1	445.986	1.438	1	30		IDEFMN
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2)cc1	ZINC000049807842	563140233	/nfs/dbraw/zinc/14/02/33/563140233.db2.gz	PZOXEAALBHIFDS-UHFFFAOYSA-O	0	1	441.489	1.521	1	30		IDEFMN
C#CCN1c2ccccc2[C@@]2(C1=O)N(C)C[C@H](c1ccccc1O)[C@]21CC(=O)N(C)C1=O	ZINC000058576144	563144879	/nfs/dbraw/zinc/14/48/79/563144879.db2.gz	CYJXGQIHWLEYRF-YWWLGCSWSA-N	0	1	429.476	1.672	1	30		IDEFMN
N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000071318287	563162065	/nfs/dbraw/zinc/16/20/65/563162065.db2.gz	YGHNIVJEKSKDJB-VQTJNVASSA-N	0	1	442.516	1.643	1	30		IDEFMN
N#Cc1cccnc1N1CCC(Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2F)CC1	ZINC000095576364	563185892	/nfs/dbraw/zinc/18/58/92/563185892.db2.gz	JHNJKQVWDPFICI-UHFFFAOYSA-N	0	1	435.415	1.890	1	30		IDEFMN
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)ccc1C2=O	ZINC000033753241	581094785	/nfs/dbraw/zinc/09/47/85/581094785.db2.gz	NWPHOPMRDKFXFP-UJZCQMGESA-N	0	1	441.480	1.606	1	30	in-vitro	IDEFMN
O=C(C[C@@H]1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000045261822	563127889	/nfs/dbraw/zinc/12/78/89/563127889.db2.gz	RTBFVYBTGAGBSP-AGHHOFFYSA-N	0	1	440.544	1.415	1	30		IDEFMN
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO	ZINC000084739744	563178972	/nfs/dbraw/zinc/17/89/72/563178972.db2.gz	PDCBRTORNXRNSI-ACRUOGEOSA-N	0	1	440.544	1.320	1	30		IDEFMN
C=C1[C@@H](O)[C@]23C[C@H]4[C@@H]5[C@]6(C)C[N@@H+]4[C@@H]4[C@H]2C[C@H]1C[C@@]3(O)[C@@]45C[C@@H](OC(=O)c1ccccc1)[C@@H]6O	ZINC000095912311	291319295	/nfs/dbraw/zinc/31/92/95/291319295.db2.gz	FOIZZXKAYVIZQC-GRPOQJKGSA-N	0	1	449.547	1.744	1	30	biogenic,in-vitro	IDEFMN
C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CNC[C@H](O)COc2ccccc2C#N)cc1	ZINC000027104327	563039815	/nfs/dbraw/zinc/03/98/15/563039815.db2.gz	YAGNUGFFENXVOH-BEFAXECRSA-N	0	1	435.484	1.386	1	30		IDEFMN
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CNCc3ccccc3)=C(C)C2=O)[C@H]1O	ZINC000040423831	563102765	/nfs/dbraw/zinc/10/27/65/563102765.db2.gz	IFQNOMFPOWBEHZ-GMKZXUHWSA-N	0	1	436.464	1.105	1	30		IDEFMN
C[C@@H]1O[C@@H](N2C(=O)/C(=C3\Nc4ccc(Cl)cc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	ZINC000040974099	563115130	/nfs/dbraw/zinc/11/51/30/563115130.db2.gz	QMIGBEAWKSSRLI-MQGBUBHLSA-N	0	1	442.855	1.534	1	30		IDEFMN
Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2)cc1	ZINC000049808184	563140311	/nfs/dbraw/zinc/14/03/11/563140311.db2.gz	LCGSGWLFCUVVHP-UHFFFAOYSA-O	0	1	425.490	1.821	1	30		IDEFMN
Cc1nc2ccc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)cc2[nH]1	ZINC000043073665	563118143	/nfs/dbraw/zinc/11/81/43/563118143.db2.gz	GESZKJNRBVKRKT-SFHVURJKSA-N	0	1	436.520	1.713	1	30		IDEFMN
O=C(C[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000045299691	563129043	/nfs/dbraw/zinc/12/90/43/563129043.db2.gz	GMXIFCSQVFGFBC-WBKMXMRLSA-N	0	1	428.533	1.115	1	30		IDEFMN
CCOC(=O)C(O)=CC(=O)c1ccc2ncc(C(=O)C=C(O)C(=O)OCC)c(O)c2c1	ZINC000013683925	563001161	/nfs/dbraw/zinc/00/11/61/563001161.db2.gz	NDOMOEQBSFVZTE-PEMJCMRISA-N	0	1	429.381	1.904	1	30		IDEFMN
C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CNC[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027104322	563039772	/nfs/dbraw/zinc/03/97/72/563039772.db2.gz	YAGNUGFFENXVOH-HNAYVOBHSA-N	0	1	435.484	1.386	1	30		IDEFMN
CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2	ZINC000042878882	563115930	/nfs/dbraw/zinc/11/59/30/563115930.db2.gz	QMLKOAIFZYNZEQ-HIXSDJFHSA-N	0	1	443.548	1.864	1	30		IDEFMN
O=C(C[C@@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000045299689	563129056	/nfs/dbraw/zinc/12/90/56/563129056.db2.gz	GMXIFCSQVFGFBC-SAJDGTNDSA-N	0	1	428.533	1.115	1	30		IDEFMN
CCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2	ZINC000045496463	563134501	/nfs/dbraw/zinc/13/45/01/563134501.db2.gz	CGVMLFZWFFLDTB-FCDQGJHFSA-N	0	1	429.521	1.474	1	30		IDEFMN
N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000071318286	563162106	/nfs/dbraw/zinc/16/21/06/563162106.db2.gz	YGHNIVJEKSKDJB-UXHICEINSA-N	0	1	442.516	1.643	1	30		IDEFMN
N=C(N)Nc1nc(CSCCC(N)=NS(=O)(=O)NCc2ccccc2)cs1	ZINC000029480938	563081089	/nfs/dbraw/zinc/08/10/89/563081089.db2.gz	GPKFYUOPPKTXPG-UHFFFAOYSA-N	0	1	427.581	1.063	1	30		IDEFMN
C[C@@H]1O[C@H](N2C(=O)/C(=C3\Nc4ccc(Cl)cc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	ZINC000040424812	563103054	/nfs/dbraw/zinc/10/30/54/563103054.db2.gz	QMIGBEAWKSSRLI-WZUWMRPXSA-N	0	1	442.855	1.534	1	30		IDEFMN
N#Cc1cccnc1N1CCC(NC(=O)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)CC1	ZINC000095578668	563186788	/nfs/dbraw/zinc/18/67/88/563186788.db2.gz	DDJIVAOBMIODCK-UHFFFAOYSA-N	0	1	444.451	1.101	1	30		IDEFMN
CN(C1(C(=O)[O-])CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1	ZINC000014960835	563016089	/nfs/dbraw/zinc/01/60/89/563016089.db2.gz	ZPBIXIDNXPSVEP-UHFFFAOYSA-N	0	1	425.898	1.811	1	30		IDEFMN
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000071318285	563162042	/nfs/dbraw/zinc/16/20/42/563162042.db2.gz	YGHNIVJEKSKDJB-PMACEKPBSA-N	0	1	442.516	1.643	1	30	in-vitro	IDEFMN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)[nH]nc4c3)NC(=O)NC1=O)C2	ZINC000096173523	563195975	/nfs/dbraw/zinc/19/59/75/563195975.db2.gz	NEXBICIFHWLETE-HSZRJFAPSA-N	0	1	429.436	1.466	1	30		IDEFMN
COc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000040410471	563101678	/nfs/dbraw/zinc/10/16/78/563101678.db2.gz	WSZPVEPHZIBFKY-FQEVSTJZSA-N	0	1	430.468	1.738	1	30		IDEFMN
O=C(C[C@H]1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000045261825	563127920	/nfs/dbraw/zinc/12/79/20/563127920.db2.gz	RTBFVYBTGAGBSP-XJABCFGWSA-N	0	1	440.544	1.415	1	30		IDEFMN
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)(COC(C)=O)[C@H]1C[C@H]3O	ZINC000095914595	291318871	/nfs/dbraw/zinc/31/88/71/291318871.db2.gz	JNFXCIGUDROXGA-NYRYJDBASA-N	0	1	448.512	1.360	1	30	biogenic,in-vitro	IDEFMN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCCCC3)cc21	ZINC000014960800	563016113	/nfs/dbraw/zinc/01/61/13/563016113.db2.gz	WGQAIRAOZLFUSH-UHFFFAOYSA-N	0	1	425.898	1.859	1	30		IDEFMN
COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cccc2C(=O)NO)cc1	ZINC000026744958	563036342	/nfs/dbraw/zinc/03/63/42/563036342.db2.gz	YIIGCCOQJNYBNF-UHFFFAOYSA-N	0	1	448.545	1.387	1	30		IDEFMN
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000036330489	563092854	/nfs/dbraw/zinc/09/28/54/563092854.db2.gz	CSSIJCNUWSQRSC-QEOTZNIISA-N	0	1	432.631	1.004	1	30		IDEFMN
CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000036330487	581099205	/nfs/dbraw/zinc/09/92/05/581099205.db2.gz	CSSIJCNUWSQRSC-NRKLIOEPSA-N	0	1	432.631	1.004	1	30		IDEFMN