smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1CC[N@@H+](C)C2(CC[NH+](Cc3ccc(F)cc3)CC2)C1=O	ZINC000096050060	463153471	/nfs/dbraw/zinc/15/34/71/463153471.db2.gz	BBAREVFFWWQWBK-UHFFFAOYSA-N	2	2	331.435	2.120	40	30		EEEBLP
C=CCN1CC[N@H+](C)C2(CC[NH+](Cc3ccc(F)cc3)CC2)C1=O	ZINC000096050060	463153474	/nfs/dbraw/zinc/15/34/74/463153474.db2.gz	BBAREVFFWWQWBK-UHFFFAOYSA-N	2	2	331.435	2.120	40	30		EEEBLP
CC[NH+]1CCN([C@H]2CC[N@H+](Cc3ccc(Cl)cc3C#N)C2)CC1	ZINC000187002134	529152786	/nfs/dbraw/zinc/15/27/86/529152786.db2.gz	PLHPERYANFYORW-SFHVURJKSA-N	2	2	332.879	2.423	40	30		EEEBLP
CC[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccc(Cl)cc3C#N)C2)CC1	ZINC000187002134	529152787	/nfs/dbraw/zinc/15/27/87/529152787.db2.gz	PLHPERYANFYORW-SFHVURJKSA-N	2	2	332.879	2.423	40	30		EEEBLP
C#CC[NH+]1CCC(C(=O)N2CC[NH+]([C@@H](C)c3ccsc3)CC2)CC1	ZINC000184385174	464971591	/nfs/dbraw/zinc/97/15/91/464971591.db2.gz	HPPXNFHNEZLPBX-INIZCTEOSA-N	2	2	345.512	2.299	40	30		EEEBLP
C[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000107769811	204246706	/nfs/dbraw/zinc/24/67/06/204246706.db2.gz	KRXAPZHBFLJRQU-AABGKKOBSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[N@H+]1[C@H](Cn2cccn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000107769811	204246708	/nfs/dbraw/zinc/24/67/08/204246708.db2.gz	KRXAPZHBFLJRQU-AABGKKOBSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[NH+]1[C@H](Cn2cccn2)C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000107769811	204246712	/nfs/dbraw/zinc/24/67/12/204246712.db2.gz	KRXAPZHBFLJRQU-AABGKKOBSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[NH+]1[C@H](Cn2cccn2)C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000107769811	204246715	/nfs/dbraw/zinc/24/67/15/204246715.db2.gz	KRXAPZHBFLJRQU-AABGKKOBSA-N	2	2	335.455	2.350	40	30		EEEBLP
C#CC[NH+]1CCC(C(=O)N2CC[NH+]([C@H](C)c3ccsc3)CC2)CC1	ZINC000184385190	464970778	/nfs/dbraw/zinc/97/07/78/464970778.db2.gz	HPPXNFHNEZLPBX-MRXNPFEDSA-N	2	2	345.512	2.299	40	30		EEEBLP
C=C(C)C[NH+]1CCC(NC(=O)NCCc2cn3c([nH+]2)CCCC3)CC1	ZINC000078602449	217083935	/nfs/dbraw/zinc/08/39/35/217083935.db2.gz	XWVCWRYYLIOPMI-UHFFFAOYSA-N	2	2	345.491	2.102	40	30		EEEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055979	463158149	/nfs/dbraw/zinc/15/81/49/463158149.db2.gz	AWDLPGATYJIXRZ-ICSRJNTNSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055979	463158153	/nfs/dbraw/zinc/15/81/53/463158153.db2.gz	AWDLPGATYJIXRZ-ICSRJNTNSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055979	463158159	/nfs/dbraw/zinc/15/81/59/463158159.db2.gz	AWDLPGATYJIXRZ-ICSRJNTNSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055979	463158163	/nfs/dbraw/zinc/15/81/63/463158163.db2.gz	AWDLPGATYJIXRZ-ICSRJNTNSA-N	2	2	343.471	2.345	40	30		EEEBLP
N#Cc1cccc(C[N@H+]2CCc3[nH+]cc(Cn4cccn4)n3CC2)c1	ZINC000096196940	463202415	/nfs/dbraw/zinc/20/24/15/463202415.db2.gz	QFKQOGYPQDSJNV-UHFFFAOYSA-N	2	2	332.411	2.058	40	30		EEEBLP
N#Cc1cccc(C[N@@H+]2CCc3[nH+]cc(Cn4cccn4)n3CC2)c1	ZINC000096196940	463202421	/nfs/dbraw/zinc/20/24/21/463202421.db2.gz	QFKQOGYPQDSJNV-UHFFFAOYSA-N	2	2	332.411	2.058	40	30		EEEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055978	463158673	/nfs/dbraw/zinc/15/86/73/463158673.db2.gz	OONHENHSDADNQW-PXNSSMCTSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055978	463158674	/nfs/dbraw/zinc/15/86/74/463158674.db2.gz	OONHENHSDADNQW-PXNSSMCTSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055978	463158677	/nfs/dbraw/zinc/15/86/77/463158677.db2.gz	OONHENHSDADNQW-PXNSSMCTSA-N	2	2	343.471	2.345	40	30		EEEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055978	463158681	/nfs/dbraw/zinc/15/86/81/463158681.db2.gz	OONHENHSDADNQW-PXNSSMCTSA-N	2	2	343.471	2.345	40	30		EEEBLP
C[N@@H+]1[C@@H](Cn2cccn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096064418	463163260	/nfs/dbraw/zinc/16/32/60/463163260.db2.gz	KRXAPZHBFLJRQU-AQNXPRMDSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[N@H+]1[C@@H](Cn2cccn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096064418	463163266	/nfs/dbraw/zinc/16/32/66/463163266.db2.gz	KRXAPZHBFLJRQU-AQNXPRMDSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[NH+]1[C@@H](Cn2cccn2)C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096064418	463163273	/nfs/dbraw/zinc/16/32/73/463163273.db2.gz	KRXAPZHBFLJRQU-AQNXPRMDSA-N	2	2	335.455	2.350	40	30		EEEBLP
C[NH+]1[C@@H](Cn2cccn2)C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096064418	463163277	/nfs/dbraw/zinc/16/32/77/463163277.db2.gz	KRXAPZHBFLJRQU-AQNXPRMDSA-N	2	2	335.455	2.350	40	30		EEEBLP
CCN(CC)/C(CC(=O)C(C)(C)C)=[NH+]\CCC[NH+]1CCN(C)CC1	ZINC000104200940	219360017	/nfs/dbraw/zinc/36/00/17/219360017.db2.gz	IDEPOYYXPUJJHZ-ZZEZOPTASA-N	2	2	338.540	2.370	40	30		EEEBLP
N#Cc1ccc(C[NH+]2CCC([NH2+]CC3(C(N)=O)CCCC3)CC2)cc1	ZINC000271916201	464411861	/nfs/dbraw/zinc/41/18/61/464411861.db2.gz	YYDGZLIGPWKLPB-UHFFFAOYSA-N	2	2	340.471	2.158	40	30		EEEBLP
CC[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(Cl)cc3C#N)C2)CC1	ZINC000187002116	529151195	/nfs/dbraw/zinc/15/11/95/529151195.db2.gz	PLHPERYANFYORW-GOSISDBHSA-N	2	2	332.879	2.423	40	30		EEEBLP
CC[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(Cl)cc3C#N)C2)CC1	ZINC000187002116	529151196	/nfs/dbraw/zinc/15/11/96/529151196.db2.gz	PLHPERYANFYORW-GOSISDBHSA-N	2	2	332.879	2.423	40	30		EEEBLP
C[N@@H+]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCCC3)sc2C1	ZINC000408582664	466680934	/nfs/dbraw/zinc/68/09/34/466680934.db2.gz	OQKOHSLAHYUXGP-UHFFFAOYSA-N	2	2	332.473	2.422	40	30		EEEBLP
C[N@H+]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCCC3)sc2C1	ZINC000408582664	466680940	/nfs/dbraw/zinc/68/09/40/466680940.db2.gz	OQKOHSLAHYUXGP-UHFFFAOYSA-N	2	2	332.473	2.422	40	30		EEEBLP
CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)CC1	ZINC000408581240	466681219	/nfs/dbraw/zinc/68/12/19/466681219.db2.gz	HUSKZCUULLPSHG-UHFFFAOYSA-N	2	2	332.473	2.278	40	30		EEEBLP
CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)CC1	ZINC000408581240	466681224	/nfs/dbraw/zinc/68/12/24/466681224.db2.gz	HUSKZCUULLPSHG-UHFFFAOYSA-N	2	2	332.473	2.278	40	30		EEEBLP
CCN(CC)/C(CC(=O)C(C)(C)C)=[NH+]/CCC[NH+]1CCN(C)CC1	ZINC000104200945	219359376	/nfs/dbraw/zinc/35/93/76/219359376.db2.gz	IDEPOYYXPUJJHZ-CZIZESTLSA-N	2	2	338.540	2.370	40	30		EEEBLP