smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CC[N@@H+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000019225052	518259337	/nfs/dbraw/zinc/25/93/37/518259337.db2.gz	SRSZJCAJVDPURV-FQEVSTJZSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@H+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000019225052	518259342	/nfs/dbraw/zinc/25/93/42/518259342.db2.gz	SRSZJCAJVDPURV-FQEVSTJZSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@@H+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000019225052	518259350	/nfs/dbraw/zinc/25/93/50/518259350.db2.gz	SRSZJCAJVDPURV-FQEVSTJZSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@H+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000019225052	518259356	/nfs/dbraw/zinc/25/93/56/518259356.db2.gz	SRSZJCAJVDPURV-FQEVSTJZSA-N	2	2	387.524	1.304	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1	ZINC000019607713	518589048	/nfs/dbraw/zinc/58/90/48/518589048.db2.gz	KETOJLKCHPAXFF-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1	ZINC000019607713	518589059	/nfs/dbraw/zinc/58/90/59/518589059.db2.gz	KETOJLKCHPAXFF-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1	ZINC000019607713	518589067	/nfs/dbraw/zinc/58/90/67/518589067.db2.gz	KETOJLKCHPAXFF-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1	ZINC000019607713	518589072	/nfs/dbraw/zinc/58/90/72/518589072.db2.gz	KETOJLKCHPAXFF-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1N=NC1C[NH+]2CCC1CC2	ZINC000004663726	527362608	/nfs/dbraw/zinc/36/26/08/527362608.db2.gz	CLTLMDNFZLYZRT-DYTRJAOYSA-N	2	2	388.472	1.203	50	30		GDEALP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000023374886	570300288	/nfs/dbraw/zinc/30/02/88/570300288.db2.gz	PYGWWPDRUUZFGA-FQEVSTJZSA-N	2	2	389.540	1.856	50	30		GDEALP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000023374886	570300290	/nfs/dbraw/zinc/30/02/90/570300290.db2.gz	PYGWWPDRUUZFGA-FQEVSTJZSA-N	2	2	389.540	1.856	50	30		GDEALP
COCCNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1	ZINC000067540504	205248329	/nfs/dbraw/zinc/24/83/29/205248329.db2.gz	FPMRLVKUAAZRHX-HXUWFJFHSA-N	2	2	384.524	1.997	50	30		GDEALP
COCCNC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1	ZINC000067540504	205248333	/nfs/dbraw/zinc/24/83/33/205248333.db2.gz	FPMRLVKUAAZRHX-HXUWFJFHSA-N	2	2	384.524	1.997	50	30		GDEALP
C[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1	ZINC000095505395	523905308	/nfs/dbraw/zinc/90/53/08/523905308.db2.gz	MWECURSVWKTNKS-HXUWFJFHSA-N	2	2	386.540	1.799	50	30		GDEALP
CN1CC[NH+](C[C@@H](O)COc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1	ZINC000095505395	523905319	/nfs/dbraw/zinc/90/53/19/523905319.db2.gz	MWECURSVWKTNKS-HXUWFJFHSA-N	2	2	386.540	1.799	50	30		GDEALP
C=CC[NH+]1CCN(c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)cn2)CC1	ZINC000067588609	570471292	/nfs/dbraw/zinc/47/12/92/570471292.db2.gz	KEPKQJKYDZAJAC-UHFFFAOYSA-N	2	2	399.539	1.326	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000020915569	518588733	/nfs/dbraw/zinc/58/87/33/518588733.db2.gz	VDAPGJIEYYSVDM-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000020915569	518588736	/nfs/dbraw/zinc/58/87/36/518588736.db2.gz	VDAPGJIEYYSVDM-LJQANCHMSA-N	2	2	377.529	1.690	50	30		GDEALP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000023374888	570300009	/nfs/dbraw/zinc/30/00/09/570300009.db2.gz	PYGWWPDRUUZFGA-HXUWFJFHSA-N	2	2	389.540	1.856	50	30		GDEALP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000023374888	570300012	/nfs/dbraw/zinc/30/00/12/570300012.db2.gz	PYGWWPDRUUZFGA-HXUWFJFHSA-N	2	2	389.540	1.856	50	30		GDEALP
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC[NH+](CC)CC)C2	ZINC000097361863	519290045	/nfs/dbraw/zinc/29/00/45/519290045.db2.gz	YWXPQYFFLWMBBW-KRWDZBQOSA-N	2	2	389.544	1.330	50	30		GDEALP
C[N@H+](CCc1ccccn1)[C@@H]1CC[NH+](Cc2cc(C#CCO)cs2)C[C@H]1O	ZINC000012448750	570237736	/nfs/dbraw/zinc/23/77/36/570237736.db2.gz	PWSRBFHSTNQKBB-NHCUHLMSSA-N	2	2	385.533	1.597	50	30		GDEALP
C[N@@H+](CCc1ccccn1)[C@@H]1CC[NH+](Cc2cc(C#CCO)cs2)C[C@H]1O	ZINC000012448750	570237739	/nfs/dbraw/zinc/23/77/39/570237739.db2.gz	PWSRBFHSTNQKBB-NHCUHLMSSA-N	2	2	385.533	1.597	50	30		GDEALP
C[NH+](CCc1ccccn1)[C@@H]1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1O	ZINC000012448750	570237743	/nfs/dbraw/zinc/23/77/43/570237743.db2.gz	PWSRBFHSTNQKBB-NHCUHLMSSA-N	2	2	385.533	1.597	50	30		GDEALP
C[NH+](CCc1ccccn1)[C@@H]1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@H]1O	ZINC000012448750	570237746	/nfs/dbraw/zinc/23/77/46/570237746.db2.gz	PWSRBFHSTNQKBB-NHCUHLMSSA-N	2	2	385.533	1.597	50	30		GDEALP
N#CCCN(CC[NH+]1CCOCC1)C[C@@H]1C[N@H+](Cc2ccccc2)CCCO1	ZINC000225678424	570602087	/nfs/dbraw/zinc/60/20/87/570602087.db2.gz	BWAGMYHJAOEORZ-JOCHJYFZSA-N	2	2	386.540	1.825	50	30		GDEALP
N#CCCN(CC[NH+]1CCOCC1)C[C@@H]1C[N@@H+](Cc2ccccc2)CCCO1	ZINC000225678424	570602092	/nfs/dbraw/zinc/60/20/92/570602092.db2.gz	BWAGMYHJAOEORZ-JOCHJYFZSA-N	2	2	386.540	1.825	50	30		GDEALP
CC(C)[N@@H+]1CCc2c(C#N)c(NCCC[NH+]3CCOCC3)n3cnnc3c2C1	ZINC000020677877	207211123	/nfs/dbraw/zinc/21/11/23/207211123.db2.gz	TZLPNOXCKHVHGV-UHFFFAOYSA-N	2	2	383.500	1.502	50	30		GDEALP
CC(C)[N@H+]1CCc2c(C#N)c(NCCC[NH+]3CCOCC3)n3cnnc3c2C1	ZINC000020677877	207211128	/nfs/dbraw/zinc/21/11/28/207211128.db2.gz	TZLPNOXCKHVHGV-UHFFFAOYSA-N	2	2	383.500	1.502	50	30		GDEALP
CCn1cc(C[N@@H+]2CCn3nc(CN4C[C@@H]5C[C@H]4C[NH+]5C)cc3C2)cc1C#N	ZINC000072148714	570312187	/nfs/dbraw/zinc/31/21/87/570312187.db2.gz	HWIRQWGNLRIDKP-PMACEKPBSA-N	2	2	379.512	1.480	50	30		GDEALP
CCn1cc(C[N@H+]2CCn3nc(CN4C[C@@H]5C[C@H]4C[NH+]5C)cc3C2)cc1C#N	ZINC000072148714	570312189	/nfs/dbraw/zinc/31/21/89/570312189.db2.gz	HWIRQWGNLRIDKP-PMACEKPBSA-N	2	2	379.512	1.480	50	30		GDEALP
N#CCCN(CC[NH+]1CCOCC1)C[C@H]1C[N@H+](Cc2ccccc2)CCCO1	ZINC000225678399	570601791	/nfs/dbraw/zinc/60/17/91/570601791.db2.gz	BWAGMYHJAOEORZ-QFIPXVFZSA-N	2	2	386.540	1.825	50	30		GDEALP
N#CCCN(CC[NH+]1CCOCC1)C[C@H]1C[N@@H+](Cc2ccccc2)CCCO1	ZINC000225678399	570601795	/nfs/dbraw/zinc/60/17/95/570601795.db2.gz	BWAGMYHJAOEORZ-QFIPXVFZSA-N	2	2	386.540	1.825	50	30		GDEALP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(C#Cc4cncnc4)cc3)C[C@H]2O)CC1	ZINC000022851197	523917816	/nfs/dbraw/zinc/91/78/16/523917816.db2.gz	BMPFLMYEMZGSAT-DHIUTWEWSA-N	2	2	391.519	1.059	50	30		GDEALP
C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(C#Cc4cncnc4)cc3)C[C@H]2O)CC1	ZINC000022851197	523917822	/nfs/dbraw/zinc/91/78/22/523917822.db2.gz	BMPFLMYEMZGSAT-DHIUTWEWSA-N	2	2	391.519	1.059	50	30		GDEALP
N#Cc1ccc(N2CC[C@H]([NH+]3CCC(OCC[NH+]4CCOCC4)CC3)C2=O)cc1	ZINC000072309403	570531526	/nfs/dbraw/zinc/53/15/26/570531526.db2.gz	CUCHIHQJJPYIQB-NRFANRHFSA-N	2	2	398.507	1.477	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000020915563	518589537	/nfs/dbraw/zinc/58/95/37/518589537.db2.gz	VDAPGJIEYYSVDM-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000020915563	518589540	/nfs/dbraw/zinc/58/95/40/518589540.db2.gz	VDAPGJIEYYSVDM-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=CCn1nc(C)c(C[NH+]2C[C@H](CO)[C@H](C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)C2)c1C	ZINC000095368137	519290787	/nfs/dbraw/zinc/29/07/87/519290787.db2.gz	RFDQXKHEHBDAKR-WOUAJJJCSA-N	2	2	376.545	1.835	50	30		GDEALP
C=CCn1nc(C)c(C[NH+]2C[C@H](CO)[C@H](C[N@H+]3C[C@@H](C)O[C@@H](C)C3)C2)c1C	ZINC000095368137	519290796	/nfs/dbraw/zinc/29/07/96/519290796.db2.gz	RFDQXKHEHBDAKR-WOUAJJJCSA-N	2	2	376.545	1.835	50	30		GDEALP
C=CCn1nc(C)c(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3C[C@@H](C)O[C@@H](C)C3)C2)c1C	ZINC000095368137	519290802	/nfs/dbraw/zinc/29/08/02/519290802.db2.gz	RFDQXKHEHBDAKR-WOUAJJJCSA-N	2	2	376.545	1.835	50	30		GDEALP
C=CCn1nc(C)c(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3C[C@@H](C)O[C@@H](C)C3)C2)c1C	ZINC000095368137	519290806	/nfs/dbraw/zinc/29/08/06/519290806.db2.gz	RFDQXKHEHBDAKR-WOUAJJJCSA-N	2	2	376.545	1.835	50	30		GDEALP
CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH+]3CCC(C#N)CC3)c2)CC1	ZINC000095523917	571089169	/nfs/dbraw/zinc/08/91/69/571089169.db2.gz	RGXXHJWRIOISJP-NRFANRHFSA-N	2	2	386.540	1.799	50	30		GDEALP
CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH+]3CCC(C#N)CC3)c2)CC1	ZINC000095523918	571089548	/nfs/dbraw/zinc/08/95/48/571089548.db2.gz	RGXXHJWRIOISJP-OAQYLSRUSA-N	2	2	386.540	1.799	50	30		GDEALP
N#Cc1ccc(N2CC[C@@H]([NH+]3CCC(OCC[NH+]4CCOCC4)CC3)C2=O)cc1	ZINC000072309404	570531434	/nfs/dbraw/zinc/53/14/34/570531434.db2.gz	CUCHIHQJJPYIQB-OAQYLSRUSA-N	2	2	398.507	1.477	50	30		GDEALP
O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1N=NC1C[NH+]2CCC1CC2	ZINC000252460194	570960090	/nfs/dbraw/zinc/96/00/90/570960090.db2.gz	CLTLMDNFZLYZRT-UHFFFAOYSA-N	2	2	388.472	1.203	50	30		GDEALP
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC[NH+](CC)CC)C2	ZINC000097361861	519288823	/nfs/dbraw/zinc/28/88/23/519288823.db2.gz	YWXPQYFFLWMBBW-QGZVFWFLSA-N	2	2	389.544	1.330	50	30		GDEALP
C[NH+]1CCN(C[C@H](O)COc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1	ZINC000095505396	523906257	/nfs/dbraw/zinc/90/62/57/523906257.db2.gz	MWECURSVWKTNKS-FQEVSTJZSA-N	2	2	386.540	1.799	50	30		GDEALP
CN1CC[NH+](C[C@H](O)COc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1	ZINC000095505396	523906266	/nfs/dbraw/zinc/90/62/66/523906266.db2.gz	MWECURSVWKTNKS-FQEVSTJZSA-N	2	2	386.540	1.799	50	30		GDEALP
C#CC[N@@H+](CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000019225055	518257745	/nfs/dbraw/zinc/25/77/45/518257745.db2.gz	SRSZJCAJVDPURV-HXUWFJFHSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@H+](CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000019225055	518257758	/nfs/dbraw/zinc/25/77/58/518257758.db2.gz	SRSZJCAJVDPURV-HXUWFJFHSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@@H+](CC=C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000019225055	518257763	/nfs/dbraw/zinc/25/77/63/518257763.db2.gz	SRSZJCAJVDPURV-HXUWFJFHSA-N	2	2	387.524	1.304	50	30		GDEALP
C#CC[N@H+](CC=C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000019225055	518257769	/nfs/dbraw/zinc/25/77/69/518257769.db2.gz	SRSZJCAJVDPURV-HXUWFJFHSA-N	2	2	387.524	1.304	50	30		GDEALP
COCCNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1	ZINC000067540505	222148321	/nfs/dbraw/zinc/14/83/21/222148321.db2.gz	FPMRLVKUAAZRHX-FQEVSTJZSA-N	2	2	384.524	1.997	50	30		GDEALP
COCCNC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1	ZINC000067540505	222148326	/nfs/dbraw/zinc/14/83/26/222148326.db2.gz	FPMRLVKUAAZRHX-FQEVSTJZSA-N	2	2	384.524	1.997	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1	ZINC000019607711	518589368	/nfs/dbraw/zinc/58/93/68/518589368.db2.gz	KETOJLKCHPAXFF-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1	ZINC000019607711	518589379	/nfs/dbraw/zinc/58/93/79/518589379.db2.gz	KETOJLKCHPAXFF-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@@H+](C)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1	ZINC000019607711	518589384	/nfs/dbraw/zinc/58/93/84/518589384.db2.gz	KETOJLKCHPAXFF-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)C[N@H+](C)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1	ZINC000019607711	518589391	/nfs/dbraw/zinc/58/93/91/518589391.db2.gz	KETOJLKCHPAXFF-IBGZPJMESA-N	2	2	377.529	1.690	50	30		GDEALP
C=C(C)[C@@H]1CC=C(C[N@H+](C)CCn2cc(C(=O)N3CC[NH+](C)CC3)nn2)CC1	ZINC000014994001	518641815	/nfs/dbraw/zinc/64/18/15/518641815.db2.gz	HJVKVGLNXSCOCX-LJQANCHMSA-N	2	2	386.544	1.900	50	30		GDEALP
C=C(C)[C@@H]1CC=C(C[N@@H+](C)CCn2cc(C(=O)N3CC[NH+](C)CC3)nn2)CC1	ZINC000014994001	518641819	/nfs/dbraw/zinc/64/18/19/518641819.db2.gz	HJVKVGLNXSCOCX-LJQANCHMSA-N	2	2	386.544	1.900	50	30		GDEALP