smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc([C@@H](C#N)NC(=O)c2cccc3[nH]nnc32)cc1	ZINC000579786610	398383357	/nfs/dbraw/zinc/38/33/57/398383357.db2.gz	HWWGYJQVJOBONT-OAHLLOKOSA-N	-1	2	305.341	2.515	20	30		DFEDLM
Cc1cccc2[nH]c([C@H](C#N)C(=O)c3cn(C4CCC4)nn3)nc21	ZINC000647222505	431516103	/nfs/dbraw/zinc/51/61/03/431516103.db2.gz	SNJIYGPLQKODFT-GFCCVEGCSA-N	-1	2	320.356	2.678	20	30		DFEDLM
C=CCC(F)(F)C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1	ZINC000292997618	335099176	/nfs/dbraw/zinc/09/91/76/335099176.db2.gz	HCSRVTTZVXZCNI-ZDUSSCGKSA-N	-1	2	323.318	2.976	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475954	603440271	/nfs/dbraw/zinc/44/02/71/603440271.db2.gz	DHNWZDVJURYSMI-GHMZBOCLSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475954	603440273	/nfs/dbraw/zinc/44/02/73/603440273.db2.gz	DHNWZDVJURYSMI-GHMZBOCLSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CCc1cc(=O)[nH]c(C[N@H+]2CC=C(c3ccc(C#N)cc3)CC2)n1	ZINC000367297285	429614406	/nfs/dbraw/zinc/61/44/06/429614406.db2.gz	ZVBCIVYOVHKZKS-UHFFFAOYSA-N	-1	2	320.396	2.906	20	30		DFEDLM
C=CCC(F)(F)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1	ZINC000292997607	335099193	/nfs/dbraw/zinc/09/91/93/335099193.db2.gz	HCSRVTTZVXZCNI-CYBMUJFWSA-N	-1	2	323.318	2.976	20	30		DFEDLM
CCCOc1ccc(/C=[NH+]/C[C@H]2CCCN(C(C)=O)C2)c(O)c1	ZINC000281216034	334123875	/nfs/dbraw/zinc/12/38/75/334123875.db2.gz	SZCZMPNXJYEASE-IYSPOMMRSA-N	-1	2	318.417	2.858	20	30		DFEDLM
O=C([O-])C[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1	ZINC000739626879	600495024	/nfs/dbraw/zinc/49/50/24/600495024.db2.gz	VRVBBTCEVXEGHY-XGHPXPSOSA-N	-1	2	314.297	2.935	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)CCCN(C)C(=O)[O-])n1	ZINC000827139843	601194462	/nfs/dbraw/zinc/19/44/62/601194462.db2.gz	SJWSMEIEJSSUIM-JTQLQIEISA-N	-1	2	309.391	2.833	20	30		DFEDLM
C[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)Cc1cc(F)ccc1C#N	ZINC000821609573	607058878	/nfs/dbraw/zinc/05/88/78/607058878.db2.gz	CRFNIGZCEIWOAI-UHFFFAOYSA-N	-1	2	322.347	2.509	20	30		DFEDLM
Cc1csc(C(C#N)=C([O-])c2c[nH+]c3n2CCCCC3)n1	ZINC000621705822	399034727	/nfs/dbraw/zinc/03/47/27/399034727.db2.gz	ZAMZMSVYXBHMRA-NSHDSACASA-N	-1	2	300.387	2.865	20	30		DFEDLM
Oc1ccc(/C=[NH+]/CCc2nc3c(s2)CCCC3)c(O)c1O	ZINC000119534358	332373425	/nfs/dbraw/zinc/37/34/25/332373425.db2.gz	IEDNAQMAENYIRA-RQZCQDPDSA-N	-1	2	318.398	2.800	20	30		DFEDLM
N#CCC[N@@H+](Cc1cc(=O)[nH]c(-c2ccccc2)n1)CC1CC1	ZINC000459362247	339024672	/nfs/dbraw/zinc/02/46/72/339024672.db2.gz	PQYXXCSIMFNVOH-UHFFFAOYSA-N	-1	2	308.385	2.975	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)CCSCC(=O)[O-])n1	ZINC000827139804	601194385	/nfs/dbraw/zinc/19/43/85/601194385.db2.gz	QIARVLMLJBVELF-SECBINFHSA-N	-1	2	312.416	2.651	20	30		DFEDLM
COc1cccc(C2(C/[NH+]=C/c3ccc(O)c(O)c3O)CC2)c1	ZINC000290683752	334174223	/nfs/dbraw/zinc/17/42/23/334174223.db2.gz	ZVTXOJQAKMTLOT-VXLYETTFSA-N	-1	2	313.353	2.963	20	30		DFEDLM
C=C(C)C[N@@H+](Cc1ccc(CO)o1)[C@H](C)c1nc(C)cc(=O)[nH]1	ZINC000352788562	336236719	/nfs/dbraw/zinc/23/67/19/336236719.db2.gz	ABCWKWAYWFQCOP-CYBMUJFWSA-N	-1	2	317.389	2.715	20	30		DFEDLM
Cc1csc(C(C#N)=C([O-])c2c[nH+]c3n2CCCCC3)n1	ZINC000621705821	399034417	/nfs/dbraw/zinc/03/44/17/399034417.db2.gz	ZAMZMSVYXBHMRA-LLVKDONJSA-N	-1	2	300.387	2.865	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475955	603440344	/nfs/dbraw/zinc/44/03/44/603440344.db2.gz	DHNWZDVJURYSMI-MNOVXSKESA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475955	603440346	/nfs/dbraw/zinc/44/03/46/603440346.db2.gz	DHNWZDVJURYSMI-MNOVXSKESA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2CC[C@H](NC(=O)[O-])C2)n1	ZINC000824476153	603440606	/nfs/dbraw/zinc/44/06/06/603440606.db2.gz	GRTDRTGMISPIJY-OUAUKWLOSA-N	-1	2	321.402	2.879	20	30		DFEDLM
O=C([O-])c1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)cc1	ZINC000833309999	604630385	/nfs/dbraw/zinc/63/03/85/604630385.db2.gz	KYEKNWBPBOCDKL-WAPJZHGLSA-N	-1	2	313.265	2.895	20	30		DFEDLM
CCOc1cc(C[N@H+](CCC#N)CCOC)cc(Cl)c1O	ZINC000590952789	398706765	/nfs/dbraw/zinc/70/67/65/398706765.db2.gz	HMUBEGKGSUGYBY-UHFFFAOYSA-N	-1	2	312.797	2.806	20	30		DFEDLM
Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)C(C#N)c1nc2ccccc2o1	ZINC000832846294	604881343	/nfs/dbraw/zinc/88/13/43/604881343.db2.gz	LZUFQDNLZYVROG-JTQLQIEISA-N	-1	2	323.308	2.961	20	30		DFEDLM
CCc1ccc([C@H](C#N)NC(=O)c2cccc3[nH]nnc32)cc1	ZINC000579786609	398383202	/nfs/dbraw/zinc/38/32/02/398383202.db2.gz	HWWGYJQVJOBONT-HNNXBMFYSA-N	-1	2	305.341	2.515	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)CC(C)(C)NC(=O)[O-])n1	ZINC000824476461	603440862	/nfs/dbraw/zinc/44/08/62/603440862.db2.gz	KZEMRYDJAYDCJC-VIFPVBQESA-N	-1	2	309.391	2.879	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)n1	ZINC000824476152	603441036	/nfs/dbraw/zinc/44/10/36/603441036.db2.gz	GRTDRTGMISPIJY-HBNTYKKESA-N	-1	2	321.402	2.879	20	30		DFEDLM
C=CCS(=O)(=O)CC[NH2+][C@@H](CC)c1cccc(Cl)c1O	ZINC000287620891	335048880	/nfs/dbraw/zinc/04/88/80/335048880.db2.gz	JUSSGOVRPWRZDE-ZDUSSCGKSA-N	-1	2	317.838	2.687	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n1	ZINC000824823138	603441029	/nfs/dbraw/zinc/44/10/29/603441029.db2.gz	DNNNSSDYWSOYEG-VHSXEESVSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n1	ZINC000824823138	603441031	/nfs/dbraw/zinc/44/10/31/603441031.db2.gz	DNNNSSDYWSOYEG-VHSXEESVSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475733	604210023	/nfs/dbraw/zinc/21/00/23/604210023.db2.gz	AHULNAPHWGVRPR-BMIGLBTASA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475733	604210025	/nfs/dbraw/zinc/21/00/25/604210025.db2.gz	AHULNAPHWGVRPR-BMIGLBTASA-N	-1	2	321.402	2.833	20	30		DFEDLM
Cc1cccc2[nH]c([C@@H](C#N)C(=O)c3cn(C4CCC4)nn3)nc21	ZINC000647222506	431516702	/nfs/dbraw/zinc/51/67/02/431516702.db2.gz	SNJIYGPLQKODFT-LBPRGKRZSA-N	-1	2	320.356	2.678	20	30		DFEDLM
N#C[C@H](C(=O)CCCCNC(=O)[O-])c1nc2ccccc2s1	ZINC000833960655	605909257	/nfs/dbraw/zinc/90/92/57/605909257.db2.gz	KGQYMEHXWKWVDM-SNVBAGLBSA-N	-1	2	317.370	2.910	20	30		DFEDLM
N#Cc1ccc(C[N@@H+]2CCC[C@H](C3N=NC(=O)O3)C2)c(Cl)c1	ZINC000450898547	268218550	/nfs/dbraw/zinc/21/85/50/268218550.db2.gz	UAPXLUBRSKAPHQ-LBPRGKRZSA-N	-1	2	318.764	2.680	20	30		DFEDLM
O=C([O-])c1ccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000819666917	597166058	/nfs/dbraw/zinc/16/60/58/597166058.db2.gz	ZFJLHCCKYVVXCG-CXUHLZMHSA-N	-1	2	300.270	2.618	20	30		DFEDLM
N#C[C@@H](C(=O)CCCCNC(=O)[O-])c1nc2ccccc2s1	ZINC000833960653	605909362	/nfs/dbraw/zinc/90/93/62/605909362.db2.gz	KGQYMEHXWKWVDM-JTQLQIEISA-N	-1	2	317.370	2.910	20	30		DFEDLM
C=CC[N@H+](Cc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CC1	ZINC000271543997	427578812	/nfs/dbraw/zinc/57/88/12/427578812.db2.gz	ZJVMTIGHOHOSJG-UHFFFAOYSA-N	-1	2	321.384	2.672	20	30		DFEDLM
COC(=O)C[N@H+](CCC(C)(C)C#N)Cc1cc(Cl)ccc1O	ZINC000272049171	334030174	/nfs/dbraw/zinc/03/01/74/334030174.db2.gz	SZKJUGUHVBICDM-UHFFFAOYSA-N	-1	2	324.808	2.960	20	30		DFEDLM
C[C@](C#N)(CC(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1	ZINC000819846381	597670991	/nfs/dbraw/zinc/67/09/91/597670991.db2.gz	BWQPMWYGLWSUAB-GFCCVEGCSA-N	-1	2	317.128	2.642	20	30		DFEDLM
O=C([O-])NCc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000739980856	600274338	/nfs/dbraw/zinc/27/43/38/600274338.db2.gz	MMWSGVKCMGGQLM-UHFFFAOYSA-N	-1	2	315.285	2.819	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475956	603440219	/nfs/dbraw/zinc/44/02/19/603440219.db2.gz	DHNWZDVJURYSMI-QWRGUYRKSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475956	603440222	/nfs/dbraw/zinc/44/02/22/603440222.db2.gz	DHNWZDVJURYSMI-QWRGUYRKSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2CC[C@@H](NC(=O)[O-])C2)n1	ZINC000824476151	603440767	/nfs/dbraw/zinc/44/07/67/603440767.db2.gz	GRTDRTGMISPIJY-GMTAPVOTSA-N	-1	2	321.402	2.879	20	30		DFEDLM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1O	ZINC000416965864	428832473	/nfs/dbraw/zinc/83/24/73/428832473.db2.gz	YBYRHIHQISUZBQ-SSDOTTSWSA-N	-1	2	309.174	2.743	20	30		DFEDLM
N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2N2CCCC2)o1	ZINC000288648520	220320752	/nfs/dbraw/zinc/32/07/52/220320752.db2.gz	UHXODTDDGKVZDL-UHFFFAOYSA-N	-1	2	317.370	2.552	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)C2CCN(C(=O)[O-])CC2)n1	ZINC000824475991	603440929	/nfs/dbraw/zinc/44/09/29/603440929.db2.gz	FFGGYOTZQVXUOY-LLVKDONJSA-N	-1	2	321.402	2.833	20	30		DFEDLM
O=C([O-])NC[C@@H]1CCCC[C@@H]1/N=C/c1cc([N+](=O)[O-])ccc1O	ZINC000740631003	603370713	/nfs/dbraw/zinc/37/07/13/603370713.db2.gz	WASLGYYWEMLGPX-SYPKWDICSA-N	-1	2	321.333	2.546	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)CC(C)(C)NC(=O)[O-])n1	ZINC000824476460	603440910	/nfs/dbraw/zinc/44/09/10/603440910.db2.gz	KZEMRYDJAYDCJC-SECBINFHSA-N	-1	2	309.391	2.879	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475737	604209829	/nfs/dbraw/zinc/20/98/29/604209829.db2.gz	AHULNAPHWGVRPR-MEBBXXQBSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475737	604209830	/nfs/dbraw/zinc/20/98/30/604209830.db2.gz	AHULNAPHWGVRPR-MEBBXXQBSA-N	-1	2	321.402	2.833	20	30		DFEDLM
Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)C(C#N)c1nc2ccccc2o1	ZINC000832846296	604881284	/nfs/dbraw/zinc/88/12/84/604881284.db2.gz	LZUFQDNLZYVROG-SNVBAGLBSA-N	-1	2	323.308	2.961	20	30		DFEDLM
C#CC[N@@H+](Cc1ccc(F)cc1)[C@@H](C)C(=O)Nc1cc(C)no1	ZINC000298031304	427506209	/nfs/dbraw/zinc/50/62/09/427506209.db2.gz	FNJQRZGEYJPPRF-ZDUSSCGKSA-N	-1	2	315.348	2.585	20	30		DFEDLM
CCNc1ccc(C#N)cc1NC(=O)c1ccc2[nH]nnc2c1	ZINC000354100385	428862840	/nfs/dbraw/zinc/86/28/40/428862840.db2.gz	LWDZMQDKOKDXCH-UHFFFAOYSA-N	-1	2	306.329	2.514	20	30		DFEDLM
C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cc(Cl)cc(Cl)c1O	ZINC000819848913	597670772	/nfs/dbraw/zinc/67/07/72/597670772.db2.gz	VLFSRRFICVBQGF-LBPRGKRZSA-N	-1	2	317.128	2.642	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n1	ZINC000824823140	603440608	/nfs/dbraw/zinc/44/06/08/603440608.db2.gz	DNNNSSDYWSOYEG-ZJUUUORDSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n1	ZINC000824823140	603440611	/nfs/dbraw/zinc/44/06/11/603440611.db2.gz	DNNNSSDYWSOYEG-ZJUUUORDSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@H]2CC[C@H](NC(=O)[O-])C2)n1	ZINC000824476150	603440636	/nfs/dbraw/zinc/44/06/36/603440636.db2.gz	GRTDRTGMISPIJY-GARJFASQSA-N	-1	2	321.402	2.879	20	30		DFEDLM
O=C([O-])NC[C@@H]1CCCC[C@H]1/N=C\c1cc([N+](=O)[O-])ccc1O	ZINC000740630999	603370820	/nfs/dbraw/zinc/37/08/20/603370820.db2.gz	WASLGYYWEMLGPX-AGWWPDGZSA-N	-1	2	321.333	2.546	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n1	ZINC000824823136	603440740	/nfs/dbraw/zinc/44/07/40/603440740.db2.gz	DNNNSSDYWSOYEG-UWVGGRQHSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n1	ZINC000824823136	603440743	/nfs/dbraw/zinc/44/07/43/603440743.db2.gz	DNNNSSDYWSOYEG-UWVGGRQHSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475735	604209811	/nfs/dbraw/zinc/20/98/11/604209811.db2.gz	AHULNAPHWGVRPR-BONVTDFDSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475735	604209813	/nfs/dbraw/zinc/20/98/13/604209813.db2.gz	AHULNAPHWGVRPR-BONVTDFDSA-N	-1	2	321.402	2.833	20	30		DFEDLM
O=C([O-])c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1	ZINC000833309997	604630539	/nfs/dbraw/zinc/63/05/39/604630539.db2.gz	KYEKNWBPBOCDKL-KRXBUXKQSA-N	-1	2	313.265	2.895	20	30		DFEDLM
N#Cc1ccsc1C(=O)Nc1nc(-c2ccccc2F)n[nH]1	ZINC000113428901	426113889	/nfs/dbraw/zinc/11/38/89/426113889.db2.gz	DKHNUTALLOWLMS-UHFFFAOYSA-N	-1	2	313.317	2.796	20	30		DFEDLM
C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1	ZINC000819846382	597670764	/nfs/dbraw/zinc/67/07/64/597670764.db2.gz	BWQPMWYGLWSUAB-LBPRGKRZSA-N	-1	2	317.128	2.642	20	30		DFEDLM
CC(=NNc1ccccc1C(=O)[O-])c1cc([N+](=O)[O-])ccc1O	ZINC000758099570	605097253	/nfs/dbraw/zinc/09/72/53/605097253.db2.gz	LEYBDIUQIRNLMH-UHFFFAOYSA-N	-1	2	315.285	2.835	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n1	ZINC000824823133	603440659	/nfs/dbraw/zinc/44/06/59/603440659.db2.gz	DNNNSSDYWSOYEG-NXEZZACHSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n1	ZINC000824823133	603440660	/nfs/dbraw/zinc/44/06/60/603440660.db2.gz	DNNNSSDYWSOYEG-NXEZZACHSA-N	-1	2	309.391	2.689	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)C(C)(C)CNC(=O)[O-])n1	ZINC000824475915	603789478	/nfs/dbraw/zinc/78/94/78/603789478.db2.gz	CLXUCBZUPWFTRH-SECBINFHSA-N	-1	2	309.391	2.737	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)C(C)(C)CNC(=O)[O-])n1	ZINC000824475915	603789482	/nfs/dbraw/zinc/78/94/82/603789482.db2.gz	CLXUCBZUPWFTRH-SECBINFHSA-N	-1	2	309.391	2.737	20	30		DFEDLM
N#Cc1ccc(C(=O)[O-])nc1/C=C/c1cc(F)c(O)c(F)c1	ZINC000436772821	268207735	/nfs/dbraw/zinc/20/77/35/268207735.db2.gz	MQMBCBZOAPMWPP-HNQUOIGGSA-N	-1	2	302.236	2.806	20	30		DFEDLM
C#CCC(C)(C)C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1	ZINC000274360494	426752553	/nfs/dbraw/zinc/75/25/53/426752553.db2.gz	KSSBVHJGCACNNN-UHFFFAOYSA-N	-1	2	304.300	2.738	20	30		DFEDLM
C#CCn1ccc(C[N@@H+](CC)Cc2c(O)cccc2Cl)n1	ZINC000279404598	427664192	/nfs/dbraw/zinc/66/41/92/427664192.db2.gz	MTJVLCPMTOCQHR-UHFFFAOYSA-N	-1	2	303.793	2.897	20	30		DFEDLM
O=C([O-])c1cccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)c1	ZINC000833328735	601845427	/nfs/dbraw/zinc/84/54/27/601845427.db2.gz	JAFFPXRKIWQRMI-CXUHLZMHSA-N	-1	2	300.270	2.618	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)C2CCN(C(=O)[O-])CC2)n1	ZINC000824475992	603440789	/nfs/dbraw/zinc/44/07/89/603440789.db2.gz	FFGGYOTZQVXUOY-NSHDSACASA-N	-1	2	321.402	2.833	20	30		DFEDLM
C=C(C)C[N@@H+](Cc1ccc(CO)o1)[C@@H](C)c1nc(C)cc(=O)[nH]1	ZINC000352788563	336236735	/nfs/dbraw/zinc/23/67/35/336236735.db2.gz	ABCWKWAYWFQCOP-ZDUSSCGKSA-N	-1	2	317.389	2.715	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)CCSCC(=O)[O-])n1	ZINC000827139808	601194395	/nfs/dbraw/zinc/19/43/95/601194395.db2.gz	QIARVLMLJBVELF-VIFPVBQESA-N	-1	2	312.416	2.651	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)CCCN(C)C(=O)[O-])n1	ZINC000827139844	601194447	/nfs/dbraw/zinc/19/44/47/601194447.db2.gz	SJWSMEIEJSSUIM-SNVBAGLBSA-N	-1	2	309.391	2.833	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475739	604209959	/nfs/dbraw/zinc/20/99/59/604209959.db2.gz	AHULNAPHWGVRPR-ZUZCIYMTSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1	ZINC000824475739	604209962	/nfs/dbraw/zinc/20/99/62/604209962.db2.gz	AHULNAPHWGVRPR-ZUZCIYMTSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1O	ZINC000416965865	334687610	/nfs/dbraw/zinc/68/76/10/334687610.db2.gz	YBYRHIHQISUZBQ-ZETCQYMHSA-N	-1	2	309.174	2.743	20	30		DFEDLM
O=C([O-])Cc1ccccc1N=Cc1cc([N+](=O)[O-])ccc1O	ZINC000819586014	601365397	/nfs/dbraw/zinc/36/53/97/601365397.db2.gz	SMCQIFPKFTXMSX-UHFFFAOYSA-N	-1	2	300.270	2.678	20	30		DFEDLM
C[C@](C#N)(CC(=O)[O-])C(=O)Nc1cc(Cl)cc(Cl)c1O	ZINC000819848911	597671027	/nfs/dbraw/zinc/67/10/27/597671027.db2.gz	VLFSRRFICVBQGF-GFCCVEGCSA-N	-1	2	317.128	2.642	20	30		DFEDLM
O=C([O-])C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1	ZINC000739626871	600494763	/nfs/dbraw/zinc/49/47/63/600494763.db2.gz	VRVBBTCEVXEGHY-FBJMNJBLSA-N	-1	2	314.297	2.935	20	30		DFEDLM
O=C([O-])NC[C@@H]1CCCC[C@H]1/N=C/c1cc([N+](=O)[O-])ccc1O	ZINC000740631000	603370533	/nfs/dbraw/zinc/37/05/33/603370533.db2.gz	WASLGYYWEMLGPX-BGBBQRGNSA-N	-1	2	321.333	2.546	20	30		DFEDLM
O=C([O-])NC[C@@H]1CCCC[C@@H]1/N=C\c1cc([N+](=O)[O-])ccc1O	ZINC000740631001	603370668	/nfs/dbraw/zinc/37/06/68/603370668.db2.gz	WASLGYYWEMLGPX-HMTMDPJUSA-N	-1	2	321.333	2.546	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)[C@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475957	603440285	/nfs/dbraw/zinc/44/02/85/603440285.db2.gz	DHNWZDVJURYSMI-WDEREUQCSA-N	-1	2	321.402	2.833	20	30		DFEDLM
CC(C)c1csc([C@H](C#N)C(=O)[C@H]2CCCN(C(=O)[O-])C2)n1	ZINC000824475957	603440287	/nfs/dbraw/zinc/44/02/87/603440287.db2.gz	DHNWZDVJURYSMI-WDEREUQCSA-N	-1	2	321.402	2.833	20	30		DFEDLM
C[N@H+](Cc1cccc(-c2nn[nH]n2)c1)Cc1cc(F)ccc1C#N	ZINC000821613482	607058844	/nfs/dbraw/zinc/05/88/44/607058844.db2.gz	PCOUFKTZAWHQDO-UHFFFAOYSA-N	-1	2	322.347	2.509	20	30		DFEDLM
O=C([O-])C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1	ZINC000739626875	600494918	/nfs/dbraw/zinc/49/49/18/600494918.db2.gz	VRVBBTCEVXEGHY-NGWPFTMJSA-N	-1	2	314.297	2.935	20	30		DFEDLM
CC(C)c1csc(C(C#N)C(=O)C(C)(C)CNC(=O)[O-])n1	ZINC000824475916	603789458	/nfs/dbraw/zinc/78/94/58/603789458.db2.gz	CLXUCBZUPWFTRH-VIFPVBQESA-N	-1	2	309.391	2.737	20	30		DFEDLM
CC(C)c1csc([C@@H](C#N)C(=O)C(C)(C)CNC(=O)[O-])n1	ZINC000824475916	603789462	/nfs/dbraw/zinc/78/94/62/603789462.db2.gz	CLXUCBZUPWFTRH-VIFPVBQESA-N	-1	2	309.391	2.737	20	30		DFEDLM
CC(=NNc1cccc(C(=O)[O-])c1)c1cc([N+](=O)[O-])ccc1O	ZINC000758090223	605593482	/nfs/dbraw/zinc/59/34/82/605593482.db2.gz	OCVBRRCKUWYZAR-UHFFFAOYSA-N	-1	2	315.285	2.835	20	30		DFEDLM
C#CC[N@@H+](Cc1ccc(F)cc1)[C@H](C)C(=O)Nc1cc(C)no1	ZINC000298031301	427506552	/nfs/dbraw/zinc/50/65/52/427506552.db2.gz	FNJQRZGEYJPPRF-CYBMUJFWSA-N	-1	2	315.348	2.585	20	30		DFEDLM
CCCOc1ccc(/C=[NH+]/C[C@@H]2CCCN(C(C)=O)C2)c(O)c1	ZINC000281216035	334123901	/nfs/dbraw/zinc/12/39/01/334123901.db2.gz	SZCZMPNXJYEASE-UZUMKDMXSA-N	-1	2	318.417	2.858	20	30		DFEDLM
COc1ccccc1C1(C/[NH+]=C/c2ccc(O)c(O)c2O)CC1	ZINC000299540531	334256252	/nfs/dbraw/zinc/25/62/52/334256252.db2.gz	NIBXDTQXYNATML-VXLYETTFSA-N	-1	2	313.353	2.963	20	30		DFEDLM
O=C([O-])C[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1	ZINC000739626861	600494941	/nfs/dbraw/zinc/49/49/41/600494941.db2.gz	VRVBBTCEVXEGHY-AYCSXLNKSA-N	-1	2	314.297	2.935	20	30		DFEDLM