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(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](c2ccccc2)C1	ZINC000005853597	181289819	/nfs/dbraw/zinc/28/98/19/181289819.db2.gz	HELIGSDMBVIDJX-GOSISDBHSA-N	1	1	319.408	3.311	1	30		DGEFMO
N#Cc1ccc(-c2csc([C@H]3C[N@H+]4CCC[C@H]4CO3)n2)cc1	ZINC000317707173	434206565	/nfs/dbraw/zinc/20/65/65/434206565.db2.gz	LIHIWNMAOJORRR-GOEBONIOSA-N	1	1	311.410	3.217	1	30		DGEFMO
C=CC[N@@H+]1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13	ZINC000064415705	184296680	/nfs/dbraw/zinc/29/66/80/184296680.db2.gz	QZROPLIDAWQBNN-QKLQHJQFSA-N	1	1	311.425	3.119	1	30		DGEFMO
C[N@H+]1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000062178463	184212207	/nfs/dbraw/zinc/21/22/07/184212207.db2.gz	CXRCFQKCULIFAC-QUCCMNQESA-N	1	1	303.409	3.366	1	30		DGEFMO
C[C@H]1C[N@H+]2CCC[C@@H]2C[C@@]1(O)C#Cc1cccc2ccccc12	ZINC000141770935	186031235	/nfs/dbraw/zinc/03/12/35/186031235.db2.gz	KJULEEZSUWCDAJ-SCWSEQNSSA-N	1	1	305.421	3.427	1	30		DGEFMO
C[N@H+]1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	ZINC000062178512	184212353	/nfs/dbraw/zinc/21/23/53/184212353.db2.gz	LXHWHNNNXKEUAG-QUCCMNQESA-N	1	1	303.409	3.366	1	30		DGEFMO
C[C@H]1CCC[C@H](C)[NH+]1CC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000064672530	184302305	/nfs/dbraw/zinc/30/23/05/184302305.db2.gz	RTOAGBRHOJXOLX-RYUDHWBXSA-N	1	1	317.458	3.310	1	30		DGEFMO
CC1=[N+](C)N(c2ccccc2)C(=O)C1N=CC=Cc1ccccc1	ZINC000018211537	182098928	/nfs/dbraw/zinc/09/89/28/182098928.db2.gz	LBVNOSVATJAEII-ONHIBXCYSA-N	1	1	318.400	3.204	3	30		DGEFMO
CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1N=CC=Cc1ccccc1	ZINC000018211537	182098930	/nfs/dbraw/zinc/09/89/30/182098930.db2.gz	LBVNOSVATJAEII-ONHIBXCYSA-N	1	1	318.400	3.204	3	30		DGEFMO
C=CC[N@@H+]1CC[C@]23CC(=O)C[C@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13	ZINC000040791388	183133990	/nfs/dbraw/zinc/13/39/90/183133990.db2.gz	PZHULVXDBMMNAZ-LGWHJFRWSA-N	1	1	311.425	3.062	1	30		DGEFMO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@H+](C)C(C)C)[C@@H]2CC1	ZINC000043059935	183333112	/nfs/dbraw/zinc/33/31/12/183333112.db2.gz	WTFBCXJNFSCZFL-VTRKVOFISA-N	1	1	321.461	3.162	1	30		DGEFMO
CC(C)C[C@@H](CC#N)N1CC[N@@H+](Cc2ccccc2)CCC1=O	ZINC000015937568	182025666	/nfs/dbraw/zinc/02/56/66/182025666.db2.gz	ZERCZXVORUWRJW-GOSISDBHSA-N	1	1	313.445	3.049	3	30		DGEFMO
NC(=[NH2+])NN=C(N=Nc1ccccc1)c1ccc(Cl)cc1	ZINC000066128852	184391451	/nfs/dbraw/zinc/39/14/51/184391451.db2.gz	SNWJCFMLMXXLCT-PIYCVYLUSA-N	1	1	300.753	3.459	1	30		DGEFMO
NC(=[NH2+])NN=C(N=Nc1ccccc1)c1cccc2cccnc21	ZINC000066136674	184391719	/nfs/dbraw/zinc/39/17/19/184391719.db2.gz	SINYJZGHVDUYKY-KUCBQZLCSA-N	1	1	317.356	3.354	1	30		DGEFMO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1c1ccccc1	ZINC000005853593	181289808	/nfs/dbraw/zinc/28/98/08/181289808.db2.gz	WZQPIFCOBPXGHN-SFHVURJKSA-N	1	1	319.408	3.463	1	30		DGEFMO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1c1ccccc1	ZINC000005853593	181289810	/nfs/dbraw/zinc/28/98/10/181289810.db2.gz	WZQPIFCOBPXGHN-SFHVURJKSA-N	1	1	319.408	3.463	1	30		DGEFMO
N#Cc1ccc(-c2csc([C@H]3C[N@H+]4CCC[C@@H]4CO3)n2)cc1	ZINC000317707172	231163082	/nfs/dbraw/zinc/16/30/82/231163082.db2.gz	LIHIWNMAOJORRR-GDBMZVCRSA-N	1	1	311.410	3.217	1	30		DGEFMO
Nc1ccc(C#CCC[N@@H+]2CC=C(c3ccccc3)CC2)cn1	ZINC000001533850	180871541	/nfs/dbraw/zinc/87/15/41/180871541.db2.gz	KAPNJGZVRYPTJW-UHFFFAOYSA-N	1	1	303.409	3.195	1	30		DGEFMO
CCC[N@@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12	ZINC000139827816	186024723	/nfs/dbraw/zinc/02/47/23/186024723.db2.gz	DGNZOGAZPAMCPY-FNQATDOPSA-N	1	1	321.461	3.164	1	30		DGEFMO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1c1ccccc1	ZINC000005853590	181290030	/nfs/dbraw/zinc/29/00/30/181290030.db2.gz	WZQPIFCOBPXGHN-GOSISDBHSA-N	1	1	319.408	3.463	1	30		DGEFMO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1c1ccccc1	ZINC000005853590	181290032	/nfs/dbraw/zinc/29/00/32/181290032.db2.gz	WZQPIFCOBPXGHN-GOSISDBHSA-N	1	1	319.408	3.463	1	30		DGEFMO
C[N@H+]1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21	ZINC000043013449	183327984	/nfs/dbraw/zinc/32/79/84/183327984.db2.gz	OTUQJXJHMKWSBD-QUCCMNQESA-N	1	1	303.409	3.366	1	30		DGEFMO
C=CC[N@@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2	ZINC000022011616	182303403	/nfs/dbraw/zinc/30/34/03/182303403.db2.gz	BNBZBLRBYOEGLO-WCXIOVBPSA-N	1	1	303.377	3.121	1	30		DGEFMO
C=CC[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(F)cc1)[C@H]2C(=O)OC	ZINC000022011613	182303865	/nfs/dbraw/zinc/30/38/65/182303865.db2.gz	BNBZBLRBYOEGLO-YLFCFFPRSA-N	1	1	303.377	3.121	1	30		DGEFMO
O=C(/C=C/c1ccc2c(c1)C[N@H+](CCC1CCCCC1)C2)NO	ZINC000072176868	191070409	/nfs/dbraw/zinc/07/04/09/191070409.db2.gz	KRVGKRFOWVTXGV-VQHVLOKHSA-N	1	1	314.429	3.491	1	30		DGEFMO
C[C@@H]1CCC[C@@H](C)[NH+]1CC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000064672532	184302353	/nfs/dbraw/zinc/30/23/53/184302353.db2.gz	RTOAGBRHOJXOLX-VXGBXAGGSA-N	1	1	317.458	3.310	1	30		DGEFMO
N#Cc1ccc(-c2csc([C@@H]3C[N@H+]4CCC[C@H]4CO3)n2)cc1	ZINC000317707174	231163977	/nfs/dbraw/zinc/16/39/77/231163977.db2.gz	LIHIWNMAOJORRR-HOCLYGCPSA-N	1	1	311.410	3.217	1	30		DGEFMO
COc1ccc(C=NNc2cc[nH+]c3cc4c(cc23)OCO4)cc1	ZINC000040575453	183104721	/nfs/dbraw/zinc/10/47/21/183104721.db2.gz	HIJFPJUGGQMUAA-KEBDBYFISA-N	1	1	321.336	3.418	1	30		DGEFMO
COc1ccc(C=NNc2cc(C)[nH+]c3ccccc23)c(OC)c1	ZINC000038889786	183012170	/nfs/dbraw/zinc/01/21/70/183012170.db2.gz	FFMIGLVYEPTIHV-UDWIEESQSA-N	1	1	321.380	3.428	1	30		DGEFMO
Cc1sc(NC(N)=[NH2+])nc1-c1c[nH]c2ccc(Cl)cc21	ZINC000027630626	182482500	/nfs/dbraw/zinc/48/25/00/182482500.db2.gz	PDTPULHUOKDYQK-UHFFFAOYSA-N	1	1	305.794	3.158	1	30		DGEFMO
COc1ccc(C=NNc2cc(C)[nH+]c3ccccc23)cc1OC	ZINC000064574080	184300516	/nfs/dbraw/zinc/30/05/16/184300516.db2.gz	AOVDNLAOBMRKNF-NDENLUEZSA-N	1	1	321.380	3.428	1	30		DGEFMO
COc1ccc(Oc2ncccc2/C(=N/O)n2cc[nH+]c2C)cc1	ZINC000072184911	191072272	/nfs/dbraw/zinc/07/22/72/191072272.db2.gz	OEOXNVWDYMHHTH-SILNSSARSA-N	1	1	324.340	3.072	1	30		DGEFMO
Cc1[nH+]ccn1/C(=N\O)c1ccc(C)nc1OCc1ccccc1	ZINC000072184302	191072320	/nfs/dbraw/zinc/07/23/20/191072320.db2.gz	CQGAGHRAJYOEKK-FXBPSFAMSA-N	1	1	322.368	3.158	1	30		DGEFMO
C[N@H+]1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21	ZINC000062178486	184212064	/nfs/dbraw/zinc/21/20/64/184212064.db2.gz	OTUQJXJHMKWSBD-AZUAARDMSA-N	1	1	303.409	3.366	1	30		DGEFMO
COc1ccc(C=NNc2cc(C)[nH+]c3ccccc23)c(OC)c1	ZINC000064574083	184300585	/nfs/dbraw/zinc/30/05/85/184300585.db2.gz	FFMIGLVYEPTIHV-NDENLUEZSA-N	1	1	321.380	3.428	1	30		DGEFMO
N#Cc1ccc(-c2csc([C@@H]3C[N@H+]4CCC[C@@H]4CO3)n2)cc1	ZINC000317707176	434204413	/nfs/dbraw/zinc/20/44/13/434204413.db2.gz	LIHIWNMAOJORRR-ZBFHGGJFSA-N	1	1	311.410	3.217	1	30		DGEFMO
C[N@H+]1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	ZINC000043017974	183328989	/nfs/dbraw/zinc/32/89/89/183328989.db2.gz	CXRCFQKCULIFAC-AZUAARDMSA-N	1	1	303.409	3.366	1	30		DGEFMO
COc1ccc2c(NN=Cc3ccc4c(c3)OCO4)cc[nH+]c2c1	ZINC000043072299	183334292	/nfs/dbraw/zinc/33/42/92/183334292.db2.gz	XWCOHLZEGVCDKT-KEBDBYFISA-N	1	1	321.336	3.418	1	30		DGEFMO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](c2ccccc2)C1	ZINC000005853594	181289657	/nfs/dbraw/zinc/28/96/57/181289657.db2.gz	HELIGSDMBVIDJX-SFHVURJKSA-N	1	1	319.408	3.311	1	30		DGEFMO
C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000064672528	184302159	/nfs/dbraw/zinc/30/21/59/184302159.db2.gz	RTOAGBRHOJXOLX-TXEJJXNPSA-N	1	1	317.458	3.310	1	30		DGEFMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000064672528	184302161	/nfs/dbraw/zinc/30/21/61/184302161.db2.gz	RTOAGBRHOJXOLX-TXEJJXNPSA-N	1	1	317.458	3.310	1	30		DGEFMO
N#Cc1cccc(C[N@@H+]2CCc3nc(-c4ccccn4)oc3C2)c1	ZINC000064539982	184299076	/nfs/dbraw/zinc/29/90/76/184299076.db2.gz	MIRWFLBBHAKZLN-UHFFFAOYSA-N	1	1	316.364	3.167	1	30		DGEFMO
N#Cc1cccc(C[N@H+]2CCc3nc(-c4ccccn4)oc3C2)c1	ZINC000064539982	184299079	/nfs/dbraw/zinc/29/90/79/184299079.db2.gz	MIRWFLBBHAKZLN-UHFFFAOYSA-N	1	1	316.364	3.167	1	30		DGEFMO