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	595648796	/nfs/dbraw/zinc/64/87/96/595648796.db2.gz	XPCKWVDSSBZRKH-SFHVURJKSA-N	2	0	344.459	1.004	10	30		EDEERP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](CCOC)[C@H](CC)C2)CC1	ZINC000172336221	442446346	/nfs/dbraw/zinc/44/63/46/442446346.db2.gz	WISQIZIVHJNZIQ-QGZVFWFLSA-N	2	0	338.496	1.389	10	30		EDEERP
CCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1	ZINC000195516316	443027319	/nfs/dbraw/zinc/02/73/19/443027319.db2.gz	MMKOVPQQDYCKIU-MRXNPFEDSA-N	2	0	329.448	1.886	10	30		EDEERP
CC#CC(=O)N(C[C@H]1CCC[N@H+]1CC)CC1CC[NH+](CCOC)CC1	ZINC000015076038	519330296	/nfs/dbraw/zinc/33/02/96/519330296.db2.gz	LROZZALIVIZWTB-LJQANCHMSA-N	2	0	349.519	1.681	10	30		EDEERP
C[N@@H+](CC(=O)NCC#N)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000108867546	595648865	/nfs/dbraw/zinc/64/88/65/595648865.db2.gz	XPCKWVDSSBZRKH-GOSISDBHSA-N	2	0	344.459	1.004	10	30		EDEERP
C=C(C)C[NH+]1CCC(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)CC1	ZINC000106341065	526591239	/nfs/dbraw/zinc/59/12/39/526591239.db2.gz	ICFDRMROCWEFPU-QGZVFWFLSA-N	2	0	338.496	1.173	10	30		EDEERP
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	591027749	/nfs/dbraw/zinc/02/77/49/591027749.db2.gz	WYRZAAKGCWOIMZ-YRXWBPOGSA-N	2	0	330.476	1.856	10	30		EDEERP
C=CCNC(=O)[C@H](C)[NH2+]CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105861522	526635148	/nfs/dbraw/zinc/63/51/48/526635148.db2.gz	HQSVSHQFFKIIAF-LPHOPBHVSA-N	2	0	345.487	1.712	10	30		EDEERP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](C[C@H](C)O)[C@@H](CC)C2)CC1	ZINC000248510221	442898430	/nfs/dbraw/zinc/89/84/30/442898430.db2.gz	ZTCSZXOMCXQZDP-RDJZCZTQSA-N	2	0	338.496	1.123	10	30		EDEERP
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1	ZINC000195516280	443026866	/nfs/dbraw/zinc/02/68/66/443026866.db2.gz	FPCWMZGRWMOFEM-LSDHHAIUSA-N	2	0	345.447	1.524	10	30		EDEERP
C#CC[NH+]1CCC(C(=O)N2CC[N@@H+](CCOCC)[C@@H](CC)C2)CC1	ZINC000116769094	441841885	/nfs/dbraw/zinc/84/18/85/441841885.db2.gz	PCAGBHBXAVNCPI-SFHVURJKSA-N	2	0	335.492	1.291	10	30		EDEERP
CC[NH+](CC)[C@@H]1CCN(C(NC[C@@H]2CCc3nnc(C)n3C2)=[NH+]C)C1	ZINC000262787270	249323298	/nfs/dbraw/zinc/32/32/98/249323298.db2.gz	MXANTORUYZQDHV-JKSUJKDBSA-N	2	0	347.511	1.140	10	30		EDEERP
C=CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105861525	526626813	/nfs/dbraw/zinc/62/68/13/526626813.db2.gz	HQSVSHQFFKIIAF-APWZRJJASA-N	2	0	345.487	1.712	10	30		EDEERP
C#CC[NH+]1CCC(C(=O)N[C@@H](C)C[N@H+](C)Cc2ccccc2)CC1	ZINC000179720959	526927434	/nfs/dbraw/zinc/92/74/34/526927434.db2.gz	BXCVDYHTLUFUDG-KRWDZBQOSA-N	2	0	327.472	1.968	10	30		EDEERP
C[NH+]=C(NCCC1CC[NH+](C)CC1)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000153282516	695606141	/nfs/dbraw/zinc/60/61/41/695606141.db2.gz	OSWKKRLDWVRYPK-KRWDZBQOSA-N	2	0	348.495	1.101	10	30		EDEERP
C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000105862502	441294228	/nfs/dbraw/zinc/29/42/28/441294228.db2.gz	DGFSNWQHXCPEIX-IAGOWNOFSA-N	2	0	339.524	1.824	10	30		EDEERP
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)Nc2ccc(C#N)cc2)CC1	ZINC000171588242	442359953	/nfs/dbraw/zinc/35/99/53/442359953.db2.gz	URQWQBYEJJEPMS-OAHLLOKOSA-N	2	0	344.459	1.521	10	30		EDEERP
CN(C)P(OP(N(C)C)(N(C)C)=[N+](C)C)(N(C)C)=[N+](C)C	ZINC000072099272	203161547	/nfs/dbraw/zinc/16/15/47/203161547.db2.gz	ASEQCBBGGPPMEG-UHFFFAOYSA-N	2	0	342.409	1.728	10	30		EDEERP
C[NH+]=C(NCc1nccn1C(F)F)N[C@H]1CC[N@@H+](C2CCCC2)C1	ZINC000262980198	249326009	/nfs/dbraw/zinc/32/60/09/249326009.db2.gz	UBMWWVGGLFXULM-LBPRGKRZSA-N	2	0	340.422	1.960	10	30		EDEERP
C[NH+]=C(NC[C@H]1CCOC1)NCC1([NH+]2CCSCC2)CCCC1	ZINC000262857867	249324842	/nfs/dbraw/zinc/32/48/42/249324842.db2.gz	YKYJBBUVLIEFPR-OAHLLOKOSA-N	2	0	340.537	1.550	10	30		EDEERP
C[NH+]=C(NCc1nccn1C(F)F)N[C@@H]1CC[N@@H+](C2CCCC2)C1	ZINC000262980197	249326584	/nfs/dbraw/zinc/32/65/84/249326584.db2.gz	UBMWWVGGLFXULM-GFCCVEGCSA-N	2	0	340.422	1.960	10	30		EDEERP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](C[C@@H](C)O)[C@H](CC)C2)CC1	ZINC000181722251	442712506	/nfs/dbraw/zinc/71/25/06/442712506.db2.gz	ZTCSZXOMCXQZDP-NVXWUHKLSA-N	2	0	338.496	1.123	10	30		EDEERP
C=CCNC(=O)[C@H](C)[NH2+]CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000105861529	526635752	/nfs/dbraw/zinc/63/57/52/526635752.db2.gz	HQSVSHQFFKIIAF-QFBILLFUSA-N	2	0	345.487	1.712	10	30		EDEERP
C#CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105861562	527022418	/nfs/dbraw/zinc/02/24/18/527022418.db2.gz	SIWMFQWWCYEPRT-APWZRJJASA-N	2	0	343.471	1.160	10	30		EDEERP
C[NH+]=C(NC[C@H](O)c1ccc(Cl)s1)NC[C@H]1CCC[N@@H+]1C	ZINC000262446769	249320541	/nfs/dbraw/zinc/32/05/41/249320541.db2.gz	IYSXEWFVRRLOMX-MNOVXSKESA-N	2	0	330.885	1.694	10	30		EDEERP
C[NH+]=C(NCc1nnc2ccccn21)NC1CC[NH+](C(C)C)CC1	ZINC000114089727	526392578	/nfs/dbraw/zinc/39/25/78/526392578.db2.gz	SSCYEJAOWAKKHT-UHFFFAOYSA-N	2	0	329.452	1.267	10	30		EDEERP
CC[NH+]=C(NC[C@@H]1CC[N@H+](CC)C1)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000153247576	695586522	/nfs/dbraw/zinc/58/65/22/695586522.db2.gz	CLNPLPYLVGROAB-RDJZCZTQSA-N	2	0	348.495	1.101	10	30		EDEERP
C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cnc3ccc(C#N)cn23)CC1	ZINC000121101863	138316998	/nfs/dbraw/zinc/31/69/98/138316998.db2.gz	FEFLWALGOZMVEE-HNNXBMFYSA-N	2	0	341.459	1.731	10	30		EDEERP
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	591027792	/nfs/dbraw/zinc/02/77/92/591027792.db2.gz	WYRZAAKGCWOIMZ-AKHDSKFASA-N	2	0	330.476	1.856	10	30		EDEERP
C=C(C)CN(CC)C(=O)[C@H](C)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000105862504	441294573	/nfs/dbraw/zinc/29/45/73/441294573.db2.gz	DGFSNWQHXCPEIX-SJORKVTESA-N	2	0	339.524	1.824	10	30		EDEERP
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cnc3ccc(C#N)cn23)CC1	ZINC000121102000	138317041	/nfs/dbraw/zinc/31/70/41/138317041.db2.gz	FEFLWALGOZMVEE-OAHLLOKOSA-N	2	0	341.459	1.731	10	30		EDEERP
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	591027221	/nfs/dbraw/zinc/02/72/21/591027221.db2.gz	WYRZAAKGCWOIMZ-NCXUSEDFSA-N	2	0	330.476	1.856	10	30		EDEERP
CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCCSCC#N)CC2)C1	ZINC000173885499	529055953	/nfs/dbraw/zinc/05/59/53/529055953.db2.gz	MTIWSIWUIGGBKE-QGZVFWFLSA-N	2	0	340.537	1.360	10	30		EDEERP
C=CCC[C@H](O)C[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1	ZINC000245969711	249305128	/nfs/dbraw/zinc/30/51/28/249305128.db2.gz	AATYRBHHTCCPGH-ROUUACIJSA-N	2	0	325.497	1.040	10	30		EDEERP
C[NH+]=C(NC[C@@H]1CCOC1)NCC1([NH+]2CCSCC2)CCCC1	ZINC000262857845	249324530	/nfs/dbraw/zinc/32/45/30/249324530.db2.gz	YKYJBBUVLIEFPR-HNNXBMFYSA-N	2	0	340.537	1.550	10	30		EDEERP
C#CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000105861569	527021897	/nfs/dbraw/zinc/02/18/97/527021897.db2.gz	SIWMFQWWCYEPRT-VQIMIIECSA-N	2	0	343.471	1.160	10	30		EDEERP
C=CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000105861533	526625511	/nfs/dbraw/zinc/62/55/11/526625511.db2.gz	HQSVSHQFFKIIAF-VQIMIIECSA-N	2	0	345.487	1.712	10	30		EDEERP
C=C(C)CN(CC)C(=O)C[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000105862390	526519251	/nfs/dbraw/zinc/51/92/51/526519251.db2.gz	INZIGBWCBKYEOX-INIZCTEOSA-N	2	0	325.497	1.436	10	30		EDEERP
CC[NH+](CC)[C@@H]1CCN(C(NC[C@H]2CCc3nnc(C)n3C2)=[NH+]C)C1	ZINC000262787269	249323411	/nfs/dbraw/zinc/32/34/11/249323411.db2.gz	MXANTORUYZQDHV-HZPDHXFCSA-N	2	0	347.511	1.140	10	30		EDEERP
COc1cc2cccnc2c(NCCNC(NC(N)=[NH2+])=[NH+]C(C)C)c1	ZINC000211793584	277856741	/nfs/dbraw/zinc/85/67/41/277856741.db2.gz	IXQAJRWIGINGLT-UHFFFAOYSA-N	2	0	343.435	1.283	10	30		EDEERP
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)C[C@H](O)c2ccc(C#N)cc2)CC1	ZINC000127440310	442202699	/nfs/dbraw/zinc/20/26/99/442202699.db2.gz	GNGHIFDYTNUICW-BEFAXECRSA-N	2	0	331.460	1.616	10	30		EDEERP
C[NH+]=C(NCc1c(C)nn(C)c1C)N[C@H]1CC[N@H+](CC2CCCC2)C1	ZINC000125067449	526379955	/nfs/dbraw/zinc/37/99/55/526379955.db2.gz	XLPYYXXDPQPOCX-KRWDZBQOSA-N	2	0	346.523	1.966	10	30		EDEERP
CC[N@@H+]1CCC[C@@H]1CN(C)C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)=[NH+]C	ZINC000162278266	442079706	/nfs/dbraw/zinc/07/97/06/442079706.db2.gz	FKWNYXINWAITEY-TWMKSMIVSA-N	2	0	334.508	1.936	10	30		EDEERP
C=CCC[C@@H](O)C[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1	ZINC000127555262	442211708	/nfs/dbraw/zinc/21/17/08/442211708.db2.gz	AATYRBHHTCCPGH-QZTJIDSGSA-N	2	0	325.497	1.040	10	30		EDEERP
C[NH+]=C(NC[C@H](O)c1ccc(Cl)s1)NC[C@@H]1CCC[N@@H+]1C	ZINC000262446771	249320305	/nfs/dbraw/zinc/32/03/05/249320305.db2.gz	IYSXEWFVRRLOMX-QWRGUYRKSA-N	2	0	330.885	1.694	10	30		EDEERP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](C[C@@H](C)O)[C@@H](CC)C2)CC1	ZINC000181722268	442712533	/nfs/dbraw/zinc/71/25/33/442712533.db2.gz	ZTCSZXOMCXQZDP-WBVHZDCISA-N	2	0	338.496	1.123	10	30		EDEERP
C[NH+]=C(NCC[N@H+](C)C1CCCC1)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000153301261	695617751	/nfs/dbraw/zinc/61/77/51/695617751.db2.gz	IQXXMNGTCGGGSI-QGZVFWFLSA-N	2	0	348.495	1.243	10	30		EDEERP
C=CCNC(=O)C[N@H+](C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105862797	526526690	/nfs/dbraw/zinc/52/66/90/526526690.db2.gz	HHZUFOKPKKNOIH-IBGZPJMESA-N	2	0	345.487	1.666	10	30		EDEERP
CC[NH+]=C(NC[C@@H]1CCCC[N@@H+]1CC)N[C@@H]1CCc2ncnn2C1	ZINC000131692785	597729760	/nfs/dbraw/zinc/72/97/60/597729760.db2.gz	ISSMFCZMRUSNNX-CABCVRRESA-N	2	0	333.484	1.022	10	30		EDEERP
C#CCNC(=O)[C@H](C)[NH2+]CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000105861559	527028773	/nfs/dbraw/zinc/02/87/73/527028773.db2.gz	SIWMFQWWCYEPRT-LPHOPBHVSA-N	2	0	343.471	1.160	10	30		EDEERP
C#CC[NH+]1CCC(C(=O)N2CC[N@@H+](CCOCC)[C@H](CC)C2)CC1	ZINC000116769092	441842767	/nfs/dbraw/zinc/84/27/67/441842767.db2.gz	PCAGBHBXAVNCPI-GOSISDBHSA-N	2	0	335.492	1.291	10	30		EDEERP