smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)n[nH]1	ZINC000173839718	530638440	/nfs/dbraw/zinc/63/84/40/530638440.db2.gz	JATSZSMVDONUCU-ZDUSSCGKSA-N	0	1	381.845	1.654	10	30		GDEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	ZINC000102718488	526952988	/nfs/dbraw/zinc/95/29/88/526952988.db2.gz	KEJWKAXRDQLTJD-HQMFNGAOSA-N	0	1	393.443	1.836	10	30		GDEEMN
CCc1nc([C@@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)n[nH]1	ZINC000123114092	530979231	/nfs/dbraw/zinc/97/92/31/530979231.db2.gz	HAJIHCNPAIHIAS-LBPRGKRZSA-N	0	1	381.845	1.654	10	30		GDEEMN
COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N/N)cc1	ZINC000105486561	570305004	/nfs/dbraw/zinc/30/50/04/570305004.db2.gz	BOXDKCIUCHWCIB-QIIGAIICSA-N	0	1	382.376	1.147	10	30		GDEEMN
CCc1nc([C@H]2CN(S(=O)(=O)c3cc(C#N)ccc3Cl)CCO2)n[nH]1	ZINC000184966137	530834548	/nfs/dbraw/zinc/83/45/48/530834548.db2.gz	GMUICAKOZMLIHR-GFCCVEGCSA-N	0	1	381.845	1.654	10	30		GDEEMN
N#Cc1ccsc1NC(=O)CCN1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000135673367	531111302	/nfs/dbraw/zinc/11/13/02/531111302.db2.gz	OEQYCCMWBWEECU-AWEZNQCLSA-N	0	1	382.511	1.448	10	30		GDEEMN
CN(C)/C=[NH+]/C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000669385210	570377186	/nfs/dbraw/zinc/37/71/86/570377186.db2.gz	MEBOBLUKSXGASS-SSDVNMTOSA-N	0	1	389.431	1.380	10	30		GDEEMN
CCN1CCC[C@@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)C1	ZINC000328916217	645288501	/nfs/dbraw/zinc/28/85/01/645288501.db2.gz	REOCNBDUTBEVPB-CQSZACIVSA-N	0	1	387.527	1.558	10	30		GDEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	ZINC000102718490	526952447	/nfs/dbraw/zinc/95/24/47/526952447.db2.gz	KEJWKAXRDQLTJD-LAFOYAEKSA-N	0	1	393.443	1.836	10	30		GDEEMN
CO[C@H]1C[C@H](C(=O)NC[C@@H](c2ccsc2)N(C)C)N(S(C)(=O)=O)C1	ZINC000329832950	645331670	/nfs/dbraw/zinc/33/16/70/645331670.db2.gz	GDPVTFSPUJSNQD-MJBXVCDLSA-N	0	1	375.516	1.356	10	30		GDEEMN
CCc1nc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)n[nH]1	ZINC000123113855	530979603	/nfs/dbraw/zinc/97/96/03/530979603.db2.gz	PMKSERWPWIDVQL-GFCCVEGCSA-N	0	1	381.845	1.654	10	30		GDEEMN
C=C(Br)CNC(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1	ZINC000117485905	644651362	/nfs/dbraw/zinc/65/13/62/644651362.db2.gz	STDLHTGQOFNASW-HNNXBMFYSA-N	0	1	389.338	1.331	10	30		GDEEMN
N#Cc1cc(F)c(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1Br	ZINC000289257642	532319533	/nfs/dbraw/zinc/31/95/33/532319533.db2.gz	XXUCNGVRVPJFKC-LLVKDONJSA-N	0	1	388.262	1.929	10	30		GDEEMN
COc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccc(C#N)cc2)c1	ZINC000015864106	207064366	/nfs/dbraw/zinc/06/43/66/207064366.db2.gz	MOLSYBCSCDXOGD-UHFFFAOYSA-N	0	1	392.459	1.641	10	30		GDEEMN
CCc1nc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)n[nH]1	ZINC000180040152	530755481	/nfs/dbraw/zinc/75/54/81/530755481.db2.gz	UEOUUTBPRKVLJD-GFCCVEGCSA-N	0	1	381.845	1.654	10	30		GDEEMN
CN(C)[C@H]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000295728161	531616258	/nfs/dbraw/zinc/61/62/58/531616258.db2.gz	OQGOIJHBIKMIEU-JTQLQIEISA-N	0	1	376.251	1.784	10	30		GDEEMN
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000020609007	520399210	/nfs/dbraw/zinc/39/92/10/520399210.db2.gz	YUPHOKBHLQIUJR-LDADJPATSA-N	0	1	379.423	1.798	10	30		GDEEMN
C/C(Cl)=C/Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000101359571	518475383	/nfs/dbraw/zinc/47/53/83/518475383.db2.gz	WPPZKQXXBGRPCN-OWWWSRORSA-N	0	1	387.831	1.417	10	30		GDEEMN
N#Cc1ccsc1NC(=O)CCN1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000135673414	531111167	/nfs/dbraw/zinc/11/11/67/531111167.db2.gz	OEQYCCMWBWEECU-CQSZACIVSA-N	0	1	382.511	1.448	10	30		GDEEMN
COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000129397677	208101918	/nfs/dbraw/zinc/10/19/18/208101918.db2.gz	DMRVVUBECRDUNA-GFCCVEGCSA-N	0	1	383.380	1.388	10	30		GDEEMN
CN(C)[C@@H]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000295728176	531616429	/nfs/dbraw/zinc/61/64/29/531616429.db2.gz	OQGOIJHBIKMIEU-SNVBAGLBSA-N	0	1	376.251	1.784	10	30		GDEEMN
CCc1nc([C@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)n[nH]1	ZINC000123114285	530979383	/nfs/dbraw/zinc/97/93/83/530979383.db2.gz	HAJIHCNPAIHIAS-GFCCVEGCSA-N	0	1	381.845	1.654	10	30		GDEEMN
N#Cc1ccc(C(=O)N(CCc2ccccc2)CC(=O)N2CCNCC2)cc1	ZINC000033032548	570669506	/nfs/dbraw/zinc/66/95/06/570669506.db2.gz	LMKPDWAEYQDMPW-UHFFFAOYSA-N	0	1	376.460	1.675	10	30		GDEEMN
C=C(Br)CNC(=O)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1	ZINC000117485902	644651338	/nfs/dbraw/zinc/65/13/38/644651338.db2.gz	STDLHTGQOFNASW-OAHLLOKOSA-N	0	1	389.338	1.331	10	30		GDEEMN
CCc1nc([C@@H]2CN(S(=O)(=O)c3cc(C#N)ccc3Cl)CCO2)n[nH]1	ZINC000184966119	530834335	/nfs/dbraw/zinc/83/43/35/530834335.db2.gz	GMUICAKOZMLIHR-LBPRGKRZSA-N	0	1	381.845	1.654	10	30		GDEEMN
CO[C@H]1C[C@H](C(=O)NC[C@H](c2ccsc2)N(C)C)N(S(C)(=O)=O)C1	ZINC000329832949	645331702	/nfs/dbraw/zinc/33/17/02/645331702.db2.gz	GDPVTFSPUJSNQD-BFHYXJOUSA-N	0	1	375.516	1.356	10	30		GDEEMN
S=C(NC[C@H]1CCCO1)N/N=C1/C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3	ZINC000137867436	570494640	/nfs/dbraw/zinc/49/46/40/570494640.db2.gz	DKJVATWZNXCQRC-KZFKPXONSA-N	0	1	399.564	1.185	10	30		GDEEMN
CCc1nc([C@H]2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)n[nH]1	ZINC000173839734	530638647	/nfs/dbraw/zinc/63/86/47/530638647.db2.gz	JATSZSMVDONUCU-CYBMUJFWSA-N	0	1	381.845	1.654	10	30		GDEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	ZINC000005448592	526952378	/nfs/dbraw/zinc/95/23/78/526952378.db2.gz	SLTDCXKLHALABW-HQMFNGAOSA-N	0	1	393.443	1.836	10	30		GDEEMN
COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCC#N	ZINC000013914090	210095341	/nfs/dbraw/zinc/09/53/41/210095341.db2.gz	UCIUQTNPNWBEKJ-WEVVVXLNSA-N	0	1	399.144	1.382	10	30		GDEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000005448636	526953031	/nfs/dbraw/zinc/95/30/31/526953031.db2.gz	SLTDCXKLHALABW-LAFOYAEKSA-N	0	1	393.443	1.836	10	30		GDEEMN
N#Cc1cc(F)c(S(=O)(=O)N2CCN3CCC[C@H]3C2)cc1Br	ZINC000289257651	532319454	/nfs/dbraw/zinc/31/94/54/532319454.db2.gz	XXUCNGVRVPJFKC-NSHDSACASA-N	0	1	388.262	1.929	10	30		GDEEMN
COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N/N)cc1	ZINC000105486564	524591947	/nfs/dbraw/zinc/59/19/47/524591947.db2.gz	BOXDKCIUCHWCIB-JZRFMTABSA-N	0	1	382.376	1.147	10	30		GDEEMN
Fc1ccccc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000033684898	526408424	/nfs/dbraw/zinc/40/84/24/526408424.db2.gz	LXNDPUVGNIMLPV-MOSHPQCFSA-N	0	1	387.419	1.130	10	30		GDEEMN
CCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)n[nH]1	ZINC000180040140	530755475	/nfs/dbraw/zinc/75/54/75/530755475.db2.gz	UEOUUTBPRKVLJD-LBPRGKRZSA-N	0	1	381.845	1.654	10	30		GDEEMN
COc1ccc(C=NNC(N)=[NH2+])cc1C[NH+]1CCN(c2ccc(F)cc2)CC1	ZINC000005738732	570454103	/nfs/dbraw/zinc/45/41/03/570454103.db2.gz	AWRMBRNWMJLQTP-ZMOGYAJESA-N	0	1	384.459	1.973	10	30		GDEEMN
CCN1CCC[C@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)C1	ZINC000328916214	645288486	/nfs/dbraw/zinc/28/84/86/645288486.db2.gz	REOCNBDUTBEVPB-AWEZNQCLSA-N	0	1	387.527	1.558	10	30		GDEEMN
S=C(NC[C@@H]1CCCO1)N/N=C1/C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3	ZINC000103535630	526383826	/nfs/dbraw/zinc/38/38/26/526383826.db2.gz	DKJVATWZNXCQRC-ZJFPNRQMSA-N	0	1	399.564	1.185	10	30		GDEEMN
CCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)n[nH]1	ZINC000123113638	530979194	/nfs/dbraw/zinc/97/91/94/530979194.db2.gz	PMKSERWPWIDVQL-LBPRGKRZSA-N	0	1	381.845	1.654	10	30		GDEEMN
COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000129397461	222525400	/nfs/dbraw/zinc/52/54/00/222525400.db2.gz	DMRVVUBECRDUNA-LBPRGKRZSA-N	0	1	383.380	1.388	10	30		GDEEMN