smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCc1ccc(OCc2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)nc2)cc1	ZINC001164743475	720769179	/nfs/dbraw/zinc/76/91/79/720769179.db2.gz	QJFYQGQABXWHFV-FYYLOGMGSA-N	0	3	442.523	2.859	20	30		IFEDHN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@@H]1CCN2Cc1cccnc1	ZINC001164732021	720441292	/nfs/dbraw/zinc/44/12/92/720441292.db2.gz	MTVIGQSNBDKDKL-UIFIKXQLSA-N	0	3	428.496	2.658	20	30		IFEDHN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@H]1CCN2Cc1cccnc1	ZINC001164732006	720442398	/nfs/dbraw/zinc/44/23/98/720442398.db2.gz	MTVIGQSNBDKDKL-DUXKGJEZSA-N	0	3	428.496	2.658	20	30		IFEDHN
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164866586	721069880	/nfs/dbraw/zinc/06/98/80/721069880.db2.gz	FSNYPSGXCJMKJE-MSOLQXFVSA-N	0	3	441.919	2.658	20	30		IFEDHN
CCOC(=O)C1CC[NH+](C2CCN(c3nc(SC)nc(Cl)c3C=N[O-])CC2)CC1	ZINC001164613834	719024030	/nfs/dbraw/zinc/02/40/30/719024030.db2.gz	GVOAVHHJJQSDEL-UHFFFAOYSA-N	0	3	441.985	2.904	20	30		IFEDHN
CNC(=O)CN1CCCC12CCN(c1ccc(COc3ccc(CC#N)cc3)cn1)CC2	ZINC001164690319	719742182	/nfs/dbraw/zinc/74/21/82/719742182.db2.gz	ZVGBFGAJZKIPJD-UHFFFAOYSA-N	0	3	433.556	2.907	20	30		IFEDHN
CNC(=O)CN1CCCC12CCN(c1cnc(Cl)nc1Oc1ccccc1C#N)CC2	ZINC001164689326	719754996	/nfs/dbraw/zinc/75/49/96/719754996.db2.gz	BAUTZJMNJGNXII-UHFFFAOYSA-N	0	3	440.935	2.975	20	30		IFEDHN
COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812273	720091769	/nfs/dbraw/zinc/09/17/69/720091769.db2.gz	QBPSHVWXBIHDFJ-LIRRHRJNSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812273	720091777	/nfs/dbraw/zinc/09/17/77/720091777.db2.gz	QBPSHVWXBIHDFJ-LIRRHRJNSA-N	0	3	425.986	2.845	20	30		IFEDHN
CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164865779	721120603	/nfs/dbraw/zinc/12/06/03/721120603.db2.gz	PLEDDEHFEAQVRV-UXHICEINSA-N	0	3	434.544	2.813	20	30		IFEDHN
N#Cc1cc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12	ZINC001164869717	721182174	/nfs/dbraw/zinc/18/21/74/721182174.db2.gz	AFPLEJDPKKXVOI-PMACEKPBSA-N	0	3	430.468	2.889	20	30		IFEDHN
CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164865778	721121917	/nfs/dbraw/zinc/12/19/17/721121917.db2.gz	PLEDDEHFEAQVRV-PMACEKPBSA-N	0	3	434.544	2.813	20	30		IFEDHN
N#Cc1cc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12	ZINC001164869720	721183560	/nfs/dbraw/zinc/18/35/60/721183560.db2.gz	AFPLEJDPKKXVOI-UXHICEINSA-N	0	3	430.468	2.889	20	30		IFEDHN
CNC(=O)CN1CCCC12CCN(c1cnc(Cl)nc1Oc1cccc(C#N)c1)CC2	ZINC001164690063	719756252	/nfs/dbraw/zinc/75/62/52/719756252.db2.gz	RTIWBZKJXSLGSS-UHFFFAOYSA-N	0	3	440.935	2.975	20	30		IFEDHN
N#CCc1ccc(OCc2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)nc2)cc1	ZINC001164743476	720769006	/nfs/dbraw/zinc/76/90/06/720769006.db2.gz	QJFYQGQABXWHFV-GGAORHGYSA-N	0	3	442.523	2.859	20	30		IFEDHN
CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164865781	721121137	/nfs/dbraw/zinc/12/11/37/721121137.db2.gz	PLEDDEHFEAQVRV-WOJBJXKFSA-N	0	3	434.544	2.813	20	30		IFEDHN
N#Cc1cc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12	ZINC001164869723	721183100	/nfs/dbraw/zinc/18/31/00/721183100.db2.gz	AFPLEJDPKKXVOI-WOJBJXKFSA-N	0	3	430.468	2.889	20	30		IFEDHN
CC(C)n1nc(CN(C)C)c2c1CN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2	ZINC001164652819	719316403	/nfs/dbraw/zinc/31/64/03/719316403.db2.gz	QZKPUMPCXVZFJA-QGZVFWFLSA-N	0	3	439.564	2.827	20	30		IFEDHN
COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812268	720091073	/nfs/dbraw/zinc/09/10/73/720091073.db2.gz	QBPSHVWXBIHDFJ-IFXJQAMLSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812268	720091076	/nfs/dbraw/zinc/09/10/76/720091076.db2.gz	QBPSHVWXBIHDFJ-IFXJQAMLSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812266	720091204	/nfs/dbraw/zinc/09/12/04/720091204.db2.gz	QBPSHVWXBIHDFJ-AUUYWEPGSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812266	720091209	/nfs/dbraw/zinc/09/12/09/720091209.db2.gz	QBPSHVWXBIHDFJ-AUUYWEPGSA-N	0	3	425.986	2.845	20	30		IFEDHN
N#CCc1ccc(OCc2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)nc2)cc1	ZINC001164743478	720769630	/nfs/dbraw/zinc/76/96/30/720769630.db2.gz	QJFYQGQABXWHFV-JTHBVZDNSA-N	0	3	442.523	2.859	20	30		IFEDHN
CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164865780	721120365	/nfs/dbraw/zinc/12/03/65/721120365.db2.gz	PLEDDEHFEAQVRV-VQTJNVASSA-N	0	3	434.544	2.813	20	30		IFEDHN
Cn1cc(CN2CC[C@@H]3CN(c4ccc([C@@H](C#N)c5ccccc5F)nn4)C[C@@H]3C2)cn1	ZINC001164768984	721159834	/nfs/dbraw/zinc/15/98/34/721159834.db2.gz	OPSWHSDFMUYVIP-DYXWJJEUSA-N	0	3	431.519	2.963	20	30		IFEDHN
N#Cc1cc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12	ZINC001164869722	721182155	/nfs/dbraw/zinc/18/21/55/721182155.db2.gz	AFPLEJDPKKXVOI-VQTJNVASSA-N	0	3	430.468	2.889	20	30		IFEDHN
N#CC1(c2ccc(N3CC[C@@H]4CN(Cc5cccnc5)CCO[C@H]4C3)nc2)CCOCC1	ZINC001164972790	722137310	/nfs/dbraw/zinc/13/73/10/722137310.db2.gz	ANWGRSIIMXMERO-GGAORHGYSA-N	0	3	433.556	2.776	20	30		IFEDHN
Cc1ccc([C@H](C#N)c2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)nn2)cc1	ZINC001164740894	720623573	/nfs/dbraw/zinc/62/35/73/720623573.db2.gz	JTUUFWPBZMCLFN-SJBKTWHCSA-N	0	3	427.512	2.572	20	30		IFEDHN
N#CC1(c2ccc(N3CC[C@H]4CN(Cc5cccnc5)CCO[C@@H]4C3)nc2)CCOCC1	ZINC001164972798	722136934	/nfs/dbraw/zinc/13/69/34/722136934.db2.gz	ANWGRSIIMXMERO-JTHBVZDNSA-N	0	3	433.556	2.776	20	30		IFEDHN
N#CCc1ccc(OCc2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)nc2)cc1	ZINC001164743477	720768465	/nfs/dbraw/zinc/76/84/65/720768465.db2.gz	QJFYQGQABXWHFV-GMAHTHKFSA-N	0	3	442.523	2.859	20	30		IFEDHN
Cn1cc(CN2CC[C@@H]3CN(c4ccc([C@H](C#N)c5ccccc5F)nn4)C[C@H]3C2)cn1	ZINC001164768991	721160591	/nfs/dbraw/zinc/16/05/91/721160591.db2.gz	OPSWHSDFMUYVIP-SFHLNBCPSA-N	0	3	431.519	2.963	20	30		IFEDHN
CC(C)n1nc(CN(C)C)c2c1CN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2	ZINC001164652818	719316613	/nfs/dbraw/zinc/31/66/13/719316613.db2.gz	QZKPUMPCXVZFJA-KRWDZBQOSA-N	0	3	439.564	2.827	20	30		IFEDHN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@H]2[C@H]1CCN2Cc1cccnc1	ZINC001164732019	720441241	/nfs/dbraw/zinc/44/12/41/720441241.db2.gz	MTVIGQSNBDKDKL-JRGCBEDISA-N	0	3	428.496	2.658	20	30		IFEDHN
Cc1ccc([C@H](C#N)c2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)nn2)cc1	ZINC001164740900	720623555	/nfs/dbraw/zinc/62/35/55/720623555.db2.gz	JTUUFWPBZMCLFN-VWPQPMDRSA-N	0	3	427.512	2.572	20	30		IFEDHN
Cc1ccc([C@H](C#N)c2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)nn2)cc1	ZINC001164740893	720623619	/nfs/dbraw/zinc/62/36/19/720623619.db2.gz	JTUUFWPBZMCLFN-ONTIZHBOSA-N	0	3	427.512	2.572	20	30		IFEDHN
N#CC1(c2ccc(N3CC[C@H]4CN(Cc5cccnc5)CCO[C@H]4C3)nc2)CCOCC1	ZINC001164972794	722137213	/nfs/dbraw/zinc/13/72/13/722137213.db2.gz	ANWGRSIIMXMERO-GMAHTHKFSA-N	0	3	433.556	2.776	20	30		IFEDHN
N#CC1(c2ccc(N3CC[C@@H]4CN(Cc5cccnc5)CCO[C@@H]4C3)nc2)CCOCC1	ZINC001164972777	722137239	/nfs/dbraw/zinc/13/72/39/722137239.db2.gz	ANWGRSIIMXMERO-FYYLOGMGSA-N	0	3	433.556	2.776	20	30		IFEDHN
CNC(=O)CN1CCCC12CCN(c1nc(-c3ccccc3)nc(SC)c1C#N)CC2	ZINC001164683671	719728122	/nfs/dbraw/zinc/72/81/22/719728122.db2.gz	CBZFLUBACSTASH-UHFFFAOYSA-N	0	3	436.585	2.918	20	30		IFEDHN
COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812271	720091123	/nfs/dbraw/zinc/09/11/23/720091123.db2.gz	QBPSHVWXBIHDFJ-KUHUBIRLSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC[C@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1nc(SC)nc(Cl)c1C=N[O-])C2	ZINC001164812271	720091125	/nfs/dbraw/zinc/09/11/25/720091125.db2.gz	QBPSHVWXBIHDFJ-KUHUBIRLSA-N	0	3	425.986	2.845	20	30		IFEDHN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@H]2[C@@H]1CCN2Cc1cccnc1	ZINC001164732020	720442668	/nfs/dbraw/zinc/44/26/68/720442668.db2.gz	MTVIGQSNBDKDKL-QMMLZNLJSA-N	0	3	428.496	2.658	20	30		IFEDHN
Cc1ccc([C@H](C#N)c2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)nn2)cc1	ZINC001164740896	720625764	/nfs/dbraw/zinc/62/57/64/720625764.db2.gz	JTUUFWPBZMCLFN-URVUXULASA-N	0	3	427.512	2.572	20	30		IFEDHN
Cn1cc(CN2CC[C@@H]3CN(c4ccc([C@@H](C#N)c5ccccc5F)nn4)C[C@H]3C2)cn1	ZINC001164768989	721159684	/nfs/dbraw/zinc/15/96/84/721159684.db2.gz	OPSWHSDFMUYVIP-SBHAEUEKSA-N	0	3	431.519	2.963	20	30		IFEDHN
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164866587	721069516	/nfs/dbraw/zinc/06/95/16/721069516.db2.gz	FSNYPSGXCJMKJE-QZTJIDSGSA-N	0	3	441.919	2.658	20	30		IFEDHN
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164866589	721069607	/nfs/dbraw/zinc/06/96/07/721069607.db2.gz	FSNYPSGXCJMKJE-ZWKOTPCHSA-N	0	3	441.919	2.658	20	30		IFEDHN
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164866588	721070573	/nfs/dbraw/zinc/07/05/73/721070573.db2.gz	FSNYPSGXCJMKJE-ROUUACIJSA-N	0	3	441.919	2.658	20	30		IFEDHN
Cn1cc(CN2CC[C@@H]3CN(c4ccc([C@H](C#N)c5ccccc5F)nn4)C[C@@H]3C2)cn1	ZINC001164768994	721160285	/nfs/dbraw/zinc/16/02/85/721160285.db2.gz	OPSWHSDFMUYVIP-SVFBPWRDSA-N	0	3	431.519	2.963	20	30		IFEDHN
CNC(=O)CN1CCCC12CCN(c1cnc(Cl)nc1Oc1ccc(C#N)cc1)CC2	ZINC001164689606	719754886	/nfs/dbraw/zinc/75/48/86/719754886.db2.gz	JANHRKATESTMIO-UHFFFAOYSA-N	0	3	440.935	2.975	20	30		IFEDHN