smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+](CC(=O)NCC#N)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000108867543	595648800	/nfs/dbraw/zinc/64/88/00/595648800.db2.gz	XPCKWVDSSBZRKH-SFHVURJKSA-N	2	1	344.459	1.004	10	30		EDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@@H+](CCOC)[C@H](CC)C2)CC1	ZINC000172336221	442446350	/nfs/dbraw/zinc/44/63/50/442446350.db2.gz	WISQIZIVHJNZIQ-QGZVFWFLSA-N	2	1	338.496	1.389	10	30		EDEEMP
CCN(CCC#N)C(=O)C[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1	ZINC000195516316	443027323	/nfs/dbraw/zinc/02/73/23/443027323.db2.gz	MMKOVPQQDYCKIU-MRXNPFEDSA-N	2	1	329.448	1.886	10	30		EDEEMP
CC#CC(=O)N(C[C@H]1CCC[N@@H+]1CC)CC1CC[NH+](CCOC)CC1	ZINC000015076038	519330317	/nfs/dbraw/zinc/33/03/17/519330317.db2.gz	LROZZALIVIZWTB-LJQANCHMSA-N	2	1	349.519	1.681	10	30		EDEEMP
C[N@H+](CC(=O)NCC#N)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000108867546	595648867	/nfs/dbraw/zinc/64/88/67/595648867.db2.gz	XPCKWVDSSBZRKH-GOSISDBHSA-N	2	1	344.459	1.004	10	30		EDEEMP
CC[N@H+]1C[C@]2(C[C@@H](O)[C@H]([NH2+]Cc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C	ZINC000888098011	591027753	/nfs/dbraw/zinc/02/77/53/591027753.db2.gz	WYRZAAKGCWOIMZ-YRXWBPOGSA-N	2	1	330.476	1.856	10	30		EDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@H](C)O)[C@@H](CC)C2)CC1	ZINC000248510221	442898437	/nfs/dbraw/zinc/89/84/37/442898437.db2.gz	ZTCSZXOMCXQZDP-RDJZCZTQSA-N	2	1	338.496	1.123	10	30		EDEEMP
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1	ZINC000195516280	443026867	/nfs/dbraw/zinc/02/68/67/443026867.db2.gz	FPCWMZGRWMOFEM-LSDHHAIUSA-N	2	1	345.447	1.524	10	30		EDEEMP
C#CC[NH+]1CCC(C(=O)N2CC[N@H+](CCOCC)[C@@H](CC)C2)CC1	ZINC000116769094	441841893	/nfs/dbraw/zinc/84/18/93/441841893.db2.gz	PCAGBHBXAVNCPI-SFHVURJKSA-N	2	1	335.492	1.291	10	30		EDEEMP
Cc1cccc(NC[C@@H]2CC[N@@H+](CCC(=O)N(C)CCC#N)C2)[nH+]1	ZINC000131664298	442377307	/nfs/dbraw/zinc/37/73/07/442377307.db2.gz	ORVBCCUDEVJHTM-INIZCTEOSA-N	2	1	329.448	1.886	10	30		EDEEMP
Cc1cccc(NC[C@@H]2CC[N@H+](CCC(=O)N(C)CCC#N)C2)[nH+]1	ZINC000131664298	442377309	/nfs/dbraw/zinc/37/73/09/442377309.db2.gz	ORVBCCUDEVJHTM-INIZCTEOSA-N	2	1	329.448	1.886	10	30		EDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](CCOC)[C@@H](C)C2)CC1	ZINC000117493425	221071942	/nfs/dbraw/zinc/07/19/42/221071942.db2.gz	CUAWNFKZIVQWSD-INIZCTEOSA-N	2	1	338.496	1.389	10	30		EDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@H+](CCOC)[C@@H](C)C2)CC1	ZINC000117493425	221071944	/nfs/dbraw/zinc/07/19/44/221071944.db2.gz	CUAWNFKZIVQWSD-INIZCTEOSA-N	2	1	338.496	1.389	10	30		EDEEMP
C#CC[NH+]1CCC(C(=O)N[C@@H](C)C[N@@H+](C)Cc2ccccc2)CC1	ZINC000179720959	526927444	/nfs/dbraw/zinc/92/74/44/526927444.db2.gz	BXCVDYHTLUFUDG-KRWDZBQOSA-N	2	1	327.472	1.968	10	30		EDEEMP
C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000105862502	441294232	/nfs/dbraw/zinc/29/42/32/441294232.db2.gz	DGFSNWQHXCPEIX-IAGOWNOFSA-N	2	1	339.524	1.824	10	30		EDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)Nc2ccc(C#N)cc2)CC1	ZINC000171588242	442359955	/nfs/dbraw/zinc/35/99/55/442359955.db2.gz	URQWQBYEJJEPMS-OAHLLOKOSA-N	2	1	344.459	1.521	10	30		EDEEMP
C[NH+]=C(NCc1nccn1C(F)F)N[C@H]1CC[N@H+](C2CCCC2)C1	ZINC000262980198	249326016	/nfs/dbraw/zinc/32/60/16/249326016.db2.gz	UBMWWVGGLFXULM-LBPRGKRZSA-N	2	1	340.422	1.960	10	30		EDEEMP
C[NH+]=C(NCc1nccn1C(F)F)N[C@@H]1CC[N@H+](C2CCCC2)C1	ZINC000262980197	249326586	/nfs/dbraw/zinc/32/65/86/249326586.db2.gz	UBMWWVGGLFXULM-GFCCVEGCSA-N	2	1	340.422	1.960	10	30		EDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@@H](C)O)[C@H](CC)C2)CC1	ZINC000181722251	442712509	/nfs/dbraw/zinc/71/25/09/442712509.db2.gz	ZTCSZXOMCXQZDP-NVXWUHKLSA-N	2	1	338.496	1.123	10	30		EDEEMP
C[NH+]=C(NC[C@H](O)c1ccc(Cl)s1)NC[C@H]1CCC[N@H+]1C	ZINC000262446769	249320544	/nfs/dbraw/zinc/32/05/44/249320544.db2.gz	IYSXEWFVRRLOMX-MNOVXSKESA-N	2	1	330.885	1.694	10	30		EDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](CCOC)[C@H](C)C2)CC1	ZINC000117493422	221071316	/nfs/dbraw/zinc/07/13/16/221071316.db2.gz	CUAWNFKZIVQWSD-MRXNPFEDSA-N	2	1	338.496	1.389	10	30		EDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@H+](CCOC)[C@H](C)C2)CC1	ZINC000117493422	221071319	/nfs/dbraw/zinc/07/13/19/221071319.db2.gz	CUAWNFKZIVQWSD-MRXNPFEDSA-N	2	1	338.496	1.389	10	30		EDEEMP
CC[NH+]=C(NC[C@@H]1CC[N@@H+](CC)C1)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000153247576	695586527	/nfs/dbraw/zinc/58/65/27/695586527.db2.gz	CLNPLPYLVGROAB-RDJZCZTQSA-N	2	1	348.495	1.101	10	30		EDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cnc3ccc(C#N)cn23)CC1	ZINC000121101863	138316999	/nfs/dbraw/zinc/31/69/99/138316999.db2.gz	FEFLWALGOZMVEE-HNNXBMFYSA-N	2	1	341.459	1.731	10	30		EDEEMP
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H]([NH2+]Cc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C	ZINC000888098008	591027797	/nfs/dbraw/zinc/02/77/97/591027797.db2.gz	WYRZAAKGCWOIMZ-AKHDSKFASA-N	2	1	330.476	1.856	10	30		EDEEMP
C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000105862504	441294578	/nfs/dbraw/zinc/29/45/78/441294578.db2.gz	DGFSNWQHXCPEIX-SJORKVTESA-N	2	1	339.524	1.824	10	30		EDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cnc3ccc(C#N)cn23)CC1	ZINC000121102000	138317042	/nfs/dbraw/zinc/31/70/42/138317042.db2.gz	FEFLWALGOZMVEE-OAHLLOKOSA-N	2	1	341.459	1.731	10	30		EDEEMP
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H]([NH2+]Cc3cc(C#N)n(C)c3)C2)[C@H]1C(C)C	ZINC000888098010	591027226	/nfs/dbraw/zinc/02/72/26/591027226.db2.gz	WYRZAAKGCWOIMZ-NCXUSEDFSA-N	2	1	330.476	1.856	10	30		EDEEMP
CN(CCC#N)C(=O)CC[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1	ZINC000195287751	443005414	/nfs/dbraw/zinc/00/54/14/443005414.db2.gz	KXPDUUWGVPOBPJ-SFHVURJKSA-N	2	1	343.475	1.597	10	30		EDEEMP
CN(CCC#N)C(=O)CC[N@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1	ZINC000195287751	443005417	/nfs/dbraw/zinc/00/54/17/443005417.db2.gz	KXPDUUWGVPOBPJ-SFHVURJKSA-N	2	1	343.475	1.597	10	30		EDEEMP
CN(CCC#N)C(=O)CC[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1	ZINC000195287751	443005420	/nfs/dbraw/zinc/00/54/20/443005420.db2.gz	KXPDUUWGVPOBPJ-SFHVURJKSA-N	2	1	343.475	1.597	10	30		EDEEMP
CN(CCC#N)C(=O)CC[NH+]1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000195287751	443005424	/nfs/dbraw/zinc/00/54/24/443005424.db2.gz	KXPDUUWGVPOBPJ-SFHVURJKSA-N	2	1	343.475	1.597	10	30		EDEEMP
CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCCSCC#N)CC2)C1	ZINC000173885499	529055958	/nfs/dbraw/zinc/05/59/58/529055958.db2.gz	MTIWSIWUIGGBKE-QGZVFWFLSA-N	2	1	340.537	1.360	10	30		EDEEMP
C=CCC[C@H](O)C[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000245969711	249305132	/nfs/dbraw/zinc/30/51/32/249305132.db2.gz	AATYRBHHTCCPGH-ROUUACIJSA-N	2	1	325.497	1.040	10	30		EDEEMP
C=C(C)CN(CC)C(=O)C[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000105862390	526519257	/nfs/dbraw/zinc/51/92/57/526519257.db2.gz	INZIGBWCBKYEOX-INIZCTEOSA-N	2	1	325.497	1.436	10	30		EDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)c2ccc(C#N)cc2)CC1	ZINC000127440310	442202705	/nfs/dbraw/zinc/20/27/05/442202705.db2.gz	GNGHIFDYTNUICW-BEFAXECRSA-N	2	1	331.460	1.616	10	30		EDEEMP
C[NH+]=C(NCc1c(C)nn(C)c1C)N[C@H]1CC[N@@H+](CC2CCCC2)C1	ZINC000125067449	526379962	/nfs/dbraw/zinc/37/99/62/526379962.db2.gz	XLPYYXXDPQPOCX-KRWDZBQOSA-N	2	1	346.523	1.966	10	30		EDEEMP
CC[N@H+]1CCC[C@@H]1CN(C)C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)=[NH+]C	ZINC000162278266	442079710	/nfs/dbraw/zinc/07/97/10/442079710.db2.gz	FKWNYXINWAITEY-TWMKSMIVSA-N	2	1	334.508	1.936	10	30		EDEEMP
C=CCC[C@@H](O)C[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000127555262	442211712	/nfs/dbraw/zinc/21/17/12/442211712.db2.gz	AATYRBHHTCCPGH-QZTJIDSGSA-N	2	1	325.497	1.040	10	30		EDEEMP
C[NH+]=C(NC[C@H](O)c1ccc(Cl)s1)NC[C@@H]1CCC[N@H+]1C	ZINC000262446771	249320310	/nfs/dbraw/zinc/32/03/10/249320310.db2.gz	IYSXEWFVRRLOMX-QWRGUYRKSA-N	2	1	330.885	1.694	10	30		EDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@@H](C)O)[C@@H](CC)C2)CC1	ZINC000181722268	442712534	/nfs/dbraw/zinc/71/25/34/442712534.db2.gz	ZTCSZXOMCXQZDP-WBVHZDCISA-N	2	1	338.496	1.123	10	30		EDEEMP
C[NH+]=C(NCC[N@@H+](C)C1CCCC1)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000153301261	695617757	/nfs/dbraw/zinc/61/77/57/695617757.db2.gz	IQXXMNGTCGGGSI-QGZVFWFLSA-N	2	1	348.495	1.243	10	30		EDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[NH+](C[C@@H](O)CC)CC2)CC1	ZINC000181720032	442712226	/nfs/dbraw/zinc/71/22/26/442712226.db2.gz	QDIZDIKEIOFMNI-KRWDZBQOSA-N	2	1	338.496	1.125	10	30		EDEEMP
C=CCNC(=O)C[N@@H+](C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105862797	526526693	/nfs/dbraw/zinc/52/66/93/526526693.db2.gz	HHZUFOKPKKNOIH-IBGZPJMESA-N	2	1	345.487	1.666	10	30		EDEEMP
CC[NH+]=C(NC[C@@H]1CCCC[N@H+]1CC)N[C@@H]1CCc2ncnn2C1	ZINC000131692785	597729773	/nfs/dbraw/zinc/72/97/73/597729773.db2.gz	ISSMFCZMRUSNNX-CABCVRRESA-N	2	1	333.484	1.022	10	30		EDEEMP
C#CC[NH+]1CCC(C(=O)N2CC[N@H+](CCOCC)[C@H](CC)C2)CC1	ZINC000116769092	441842774	/nfs/dbraw/zinc/84/27/74/441842774.db2.gz	PCAGBHBXAVNCPI-GOSISDBHSA-N	2	1	335.492	1.291	10	30		EDEEMP