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+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1	ZINC000067870674	518743379	/nfs/dbraw/zinc/74/33/79/518743379.db2.gz	PHHDTGRXNWWZOH-XYJFISCASA-N	1	0	397.972	2.447	40	30	biogenic,in-vitro	GEEBRO
C=CCN(c1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000216939906	203787386	/nfs/dbraw/zinc/78/73/86/203787386.db2.gz	ZBZNNVGEFDFYEO-UHFFFAOYSA-N	1	0	379.526	2.100	40	30		GEEBRO
CN(C)c1ccc(C=C2SC(=[N+]3CCOCC3)N=C2N2CCOCC2)cc1	ZINC000016248919	525358553	/nfs/dbraw/zinc/35/85/53/525358553.db2.gz	YWMMYSUTPIMCGV-UHFFFAOYSA-N	1	0	387.529	2.039	40	30		GEEBRO
COc1cccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)c1	ZINC000022607459	526183061	/nfs/dbraw/zinc/18/30/61/526183061.db2.gz	HOKYPEYDSAPYET-INIZCTEOSA-N	1	0	394.435	2.263	40	30		GEEBRO
C[NH+](C)CCNC(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	ZINC000585293166	570262315	/nfs/dbraw/zinc/26/23/15/570262315.db2.gz	CWBNAQXIMMOOIO-MRXNPFEDSA-N	1	0	399.524	2.234	40	30		GEEBRO
C=CCNC(=O)C[N@H+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)C1CC1	ZINC000019016052	570282138	/nfs/dbraw/zinc/28/21/38/570282138.db2.gz	NAOZFCSIJPUPGG-VAMGGRTRSA-N	1	0	385.483	2.154	40	30		GEEBRO
N#Cc1cccc(C[N@H+]2CC[C@@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134672	206203092	/nfs/dbraw/zinc/20/30/92/206203092.db2.gz	NVBMEBOZOJPKOP-JOCHJYFZSA-N	1	0	391.475	2.238	40	30		GEEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	ZINC000008299614	291113883	/nfs/dbraw/zinc/11/38/83/291113883.db2.gz	JJMFDTCEBJBJFZ-SUMDDJOVSA-N	1	0	381.480	2.006	40	30	biogenic,in-vitro	GEEBRO
CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	ZINC000002807188	521731176	/nfs/dbraw/zinc/73/11/76/521731176.db2.gz	KLMLOPZVOIUQBC-MRXNPFEDSA-N	1	0	393.509	2.092	40	30		GEEBRO
C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@H+](Cc2ccccc2)CC1	ZINC000072341158	570971954	/nfs/dbraw/zinc/97/19/54/570971954.db2.gz	NPRFBTDYOCMBDL-UHFFFAOYSA-N	1	0	388.471	2.371	40	30		GEEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2)cc1	ZINC000022607426	525965662	/nfs/dbraw/zinc/96/56/62/525965662.db2.gz	NOAAJQHHGVIAEV-HNNXBMFYSA-N	1	0	382.399	2.393	40	30		GEEBRO
C#CCn1cc(C[NH+]2CCC(O)(Cn3nc(C)ccc3=O)CC2)c2ccccc21	ZINC000019131382	570282082	/nfs/dbraw/zinc/28/20/82/570282082.db2.gz	XDDMGWMZCXHIIG-UHFFFAOYSA-N	1	0	390.487	2.167	40	30		GEEBRO
C=C[C@H]1C[N@H+]2CC[C@]3(c4ccccc4NC3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033754036	206101188	/nfs/dbraw/zinc/10/11/88/206101188.db2.gz	MUVGVMUWMAGNSY-VKCGGMIFSA-N	1	0	382.460	2.476	40	30	biogenic,in-vitro	GEEBRO
CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1Cl	ZINC000020026949	519369243	/nfs/dbraw/zinc/36/92/43/519369243.db2.gz	YIGPLWPKNIOTKS-HNNXBMFYSA-N	1	0	387.263	2.250	40	30		GEEBRO
CCOC(=O)C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000017064285	520902348	/nfs/dbraw/zinc/90/23/48/520902348.db2.gz	CNPNVSDSDCJEOU-OTCAOZHYSA-N	1	0	376.473	2.009	40	30		GEEBRO
C=CCc1ccccc1OC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217435452	570369625	/nfs/dbraw/zinc/36/96/25/570369625.db2.gz	DVYHLTNLJQXMEO-DFQSSKMNSA-N	1	0	380.488	2.436	40	30		GEEBRO
C[N@@H+]1C[C@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102781	570931061	/nfs/dbraw/zinc/93/10/61/570931061.db2.gz	HLPKBRXZDZOAKG-DENIHFKCSA-N	1	0	382.508	2.462	40	30		GEEBRO
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	ZINC000020503945	291112303	/nfs/dbraw/zinc/11/23/03/291112303.db2.gz	ADNSLTKJIBQBGF-BBTUJRGHSA-N	1	0	399.608	2.314	40	30	biogenic,in-vitro	GEEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH]c1=O	ZINC000020555644	570277691	/nfs/dbraw/zinc/27/76/91/570277691.db2.gz	OWSQDYDAZZCXHD-UHFFFAOYSA-N	1	0	377.832	2.286	40	30		GEEBRO
C=C(C)C[NH+]1CCN(Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	ZINC000023089284	570297622	/nfs/dbraw/zinc/29/76/22/570297622.db2.gz	JVWWBGHYYOSEOF-UHFFFAOYSA-N	1	0	396.535	2.194	40	30		GEEBRO
C[N@@H+]1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102782	570931044	/nfs/dbraw/zinc/93/10/44/570931044.db2.gz	HLPKBRXZDZOAKG-SIKLNZKXSA-N	1	0	382.508	2.462	40	30		GEEBRO
COc1cccc(C=NOC[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1	ZINC000299888621	533442401	/nfs/dbraw/zinc/44/24/01/533442401.db2.gz	QSOFMSXQETVQGE-IBGZPJMESA-N	1	0	399.491	2.237	40	30		GEEBRO
C#CCCN1CC[NH+](Cc2c(C)n(CC(=O)NC3CC3)c3ccccc23)CC1	ZINC000019581893	518248209	/nfs/dbraw/zinc/24/82/09/518248209.db2.gz	IPLFEOOYHUWNSX-UHFFFAOYSA-N	1	0	378.520	2.369	40	30		GEEBRO
C[NH+](C)CCNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccnc2)n1	ZINC000329005864	206241256	/nfs/dbraw/zinc/24/12/56/206241256.db2.gz	KZQDNMXNKWHWPN-UHFFFAOYSA-N	1	0	377.427	2.110	40	30		GEEBRO
C=CCc1ccccc1OC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217435529	570369750	/nfs/dbraw/zinc/36/97/50/570369750.db2.gz	DVYHLTNLJQXMEO-SXLOBPIMSA-N	1	0	380.488	2.436	40	30		GEEBRO
COc1cccc(/C=N/OC[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1	ZINC000026892437	525771819	/nfs/dbraw/zinc/77/18/19/525771819.db2.gz	QSOFMSXQETVQGE-CKMDTHJYSA-N	1	0	399.491	2.237	40	30	in-man	GEEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12	ZINC000035361883	570475632	/nfs/dbraw/zinc/47/56/32/570475632.db2.gz	UMIIIYBLSXDHMJ-ASZLNGMRSA-N	1	0	381.538	2.467	40	30		GEEBRO
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1	ZINC000059489982	570659173	/nfs/dbraw/zinc/65/91/73/570659173.db2.gz	ZHOAASPKZDFIAW-UHFFFAOYSA-N	1	0	383.474	2.119	40	30		GEEBRO
Cc1noc(C)c1CN1C[C@@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2	ZINC000585104531	570710772	/nfs/dbraw/zinc/71/07/72/570710772.db2.gz	PCBSEFXLIBQLMN-QFIPXVFZSA-N	1	0	394.475	2.414	40	30		GEEBRO
C[N@@H+]1C[C@@H](COCc2ccccn2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102654	570931117	/nfs/dbraw/zinc/93/11/17/570931117.db2.gz	DZJXOEFEJYMPLK-PGRDOPGGSA-N	1	0	382.508	2.462	40	30		GEEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12	ZINC000012661761	518661987	/nfs/dbraw/zinc/66/19/87/518661987.db2.gz	UMIIIYBLSXDHMJ-ZHRPLEGYSA-N	1	0	381.538	2.467	40	30		GEEBRO
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1	ZINC000020503814	518743002	/nfs/dbraw/zinc/74/30/02/518743002.db2.gz	AJDLTCMJPYUEEH-GBESFXJTSA-N	1	0	377.554	2.102	40	30	biogenic,in-vitro	GEEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2)cc1	ZINC000022607428	525965598	/nfs/dbraw/zinc/96/55/98/525965598.db2.gz	NOAAJQHHGVIAEV-OAHLLOKOSA-N	1	0	382.399	2.393	40	30		GEEBRO
C#CCC[NH+]1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	ZINC000022588804	518248433	/nfs/dbraw/zinc/24/84/33/518248433.db2.gz	HZHORFKMNWWWNR-UHFFFAOYSA-N	1	0	378.520	2.405	40	30		GEEBRO
CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000020026947	519368548	/nfs/dbraw/zinc/36/85/48/519368548.db2.gz	YIGPLWPKNIOTKS-OAHLLOKOSA-N	1	0	387.263	2.250	40	30		GEEBRO
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)SCc1ccccc1	ZINC000213080322	570213449	/nfs/dbraw/zinc/21/34/49/570213449.db2.gz	SBZYLEONJJSPLZ-CQSZACIVSA-N	1	0	380.514	2.393	40	30		GEEBRO
N#Cc1ccc(C[N@H+]2CCOC[C@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	ZINC000585103385	570710727	/nfs/dbraw/zinc/71/07/27/570710727.db2.gz	DTJPLLGBKQMXRC-HXUWFJFHSA-N	1	0	382.489	2.266	40	30		GEEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)CC1	ZINC000059489987	570659160	/nfs/dbraw/zinc/65/91/60/570659160.db2.gz	NQLJRRYTUWXTSD-UHFFFAOYSA-N	1	0	395.485	2.263	40	30		GEEBRO
N#Cc1ccc(C[N@H+]2CCOC[C@@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	ZINC000585103375	570711003	/nfs/dbraw/zinc/71/10/03/570711003.db2.gz	DTJPLLGBKQMXRC-FQEVSTJZSA-N	1	0	382.489	2.266	40	30		GEEBRO
Cn1cc(C[NH+]2CCC3(C[C@@H](C(=O)NCCC#N)c4ccccc43)CC2)cn1	ZINC000096079343	211300791	/nfs/dbraw/zinc/30/07/91/211300791.db2.gz	BYDNSOVKJOZXOU-LJQANCHMSA-N	1	0	377.492	2.471	40	30		GEEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCCN1CCCC1=O	ZINC000004084931	570615226	/nfs/dbraw/zinc/61/52/26/570615226.db2.gz	CJEKKUBDDHSHLX-HLDKGHONSA-N	1	0	390.524	2.116	40	30		GEEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	ZINC000003838667	565086102	/nfs/dbraw/zinc/08/61/02/565086102.db2.gz	YMLMDCKVUGSVTN-QFUCXCTJSA-N	1	0	395.507	2.212	40	30	biogenic,in-vitro	GEEBRO
C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@H]1Nc1ccccc12	ZINC000105368662	570426559	/nfs/dbraw/zinc/42/65/59/570426559.db2.gz	SPWSUFUPTSJWNG-OPBYXSDOSA-N	1	0	389.459	2.383	40	30	endogenous,in-man	GEEBRO
N#Cc1cccc(C[N@H+]2CC[C@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134673	212051946	/nfs/dbraw/zinc/05/19/46/212051946.db2.gz	NVBMEBOZOJPKOP-QFIPXVFZSA-N	1	0	391.475	2.238	40	30		GEEBRO
N#Cc1ccc(C[NH+]2CCC3(CC[C@@H]4ON=C(C(=O)N5CC(F)C5)[C@@H]43)CC2)cc1	ZINC000306129477	212047465	/nfs/dbraw/zinc/04/74/65/212047465.db2.gz	IEICVGKLLHIODM-RBUKOAKNSA-N	1	0	396.466	2.486	40	30		GEEBRO
C[NH+](C)CC(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	ZINC000019581798	524044213	/nfs/dbraw/zinc/04/42/13/524044213.db2.gz	CVJVIMNXWMEHBR-UHFFFAOYSA-N	1	0	382.508	2.050	40	30		GEEBRO
C[NH+](C)CCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	ZINC000585293155	570262177	/nfs/dbraw/zinc/26/21/77/570262177.db2.gz	CWBNAQXIMMOOIO-INIZCTEOSA-N	1	0	399.524	2.234	40	30		GEEBRO
Cc1noc(C)c1CN1C[C@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2	ZINC000585104530	570710684	/nfs/dbraw/zinc/71/06/84/570710684.db2.gz	PCBSEFXLIBQLMN-JOCHJYFZSA-N	1	0	394.475	2.414	40	30		GEEBRO
Cn1ccnc1Cn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1	ZINC000225872027	231036455	/nfs/dbraw/zinc/03/64/55/231036455.db2.gz	ZMGIVUFIBXSGKU-UHFFFAOYSA-N	1	0	375.480	2.046	40	30		GEEBRO
CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(C)N(O)C(C)(C)C(C)[N+]1=O	ZINC000009958542	209162432	/nfs/dbraw/zinc/16/24/32/209162432.db2.gz	LQBDFTRTVJIICL-INQNZLQJSA-N	1	0	380.361	2.462	40	30		GEEBRO
COc1cccc(C=NOC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1	ZINC000299888622	533442514	/nfs/dbraw/zinc/44/25/14/533442514.db2.gz	QSOFMSXQETVQGE-LJQANCHMSA-N	1	0	399.491	2.237	40	30		GEEBRO
O=C(NCC[NH+]1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000019337251	526306686	/nfs/dbraw/zinc/30/66/86/526306686.db2.gz	LUMRYHGJBGFNMQ-UHFFFAOYSA-N	1	0	385.471	2.493	40	30		GEEBRO
C=CCN(c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(C)(=O)=O	ZINC000010278864	518806944	/nfs/dbraw/zinc/80/69/44/518806944.db2.gz	ZZUMNHGZGUOYNA-UHFFFAOYSA-N	1	0	379.526	2.244	40	30		GEEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(Cl)c2)[nH]c1=O	ZINC000020555662	570277682	/nfs/dbraw/zinc/27/76/82/570277682.db2.gz	BCACUWYNHHTQCE-UHFFFAOYSA-N	1	0	377.832	2.286	40	30		GEEBRO
C=CCN(c1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224375572	570398854	/nfs/dbraw/zinc/39/88/54/570398854.db2.gz	GBGKSCDMAWNAQX-UHFFFAOYSA-N	1	0	387.505	2.359	40	30		GEEBRO
CCN/C(=[NH+]/CC)S[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	ZINC000005455763	520204695	/nfs/dbraw/zinc/20/46/95/520204695.db2.gz	KLMLOPZVOIUQBC-INIZCTEOSA-N	1	0	393.509	2.092	40	30		GEEBRO
CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)n1	ZINC000067902048	222167403	/nfs/dbraw/zinc/16/74/03/222167403.db2.gz	HVDWECQAMKGAKX-RAUXBKROSA-N	1	0	393.491	2.382	40	30	biogenic,in-vitro	GEEBRO
COc1cccc(/C=N/OC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1	ZINC000026892442	525772822	/nfs/dbraw/zinc/77/28/22/525772822.db2.gz	QSOFMSXQETVQGE-SYVPYPDPSA-N	1	0	399.491	2.237	40	30	in-man	GEEBRO
CN(N=C1CC[NH+](C)CC1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000008091669	570522183	/nfs/dbraw/zinc/52/21/83/570522183.db2.gz	PADDPSSIGXAOAE-UHFFFAOYSA-N	1	0	386.548	2.370	40	30		GEEBRO
C=C[C@H]1C[N@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033830335	212110652	/nfs/dbraw/zinc/11/06/52/212110652.db2.gz	MUVGVMUWMAGNSY-KAXDATADSA-N	1	0	382.460	2.476	40	30	biogenic,in-vitro	GEEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCCN1CCCC1=O	ZINC000004084929	570615318	/nfs/dbraw/zinc/61/53/18/570615318.db2.gz	CJEKKUBDDHSHLX-GARQETNWSA-N	1	0	390.524	2.116	40	30		GEEBRO
C#CCOc1ccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1OC	ZINC000019291458	212104383	/nfs/dbraw/zinc/10/43/83/212104383.db2.gz	XTCGLBBQXATSQB-VSOVRNOCSA-N	1	0	381.476	2.455	40	30		GEEBRO
COc1cccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)c1	ZINC000022607461	526181831	/nfs/dbraw/zinc/18/18/31/526181831.db2.gz	HOKYPEYDSAPYET-MRXNPFEDSA-N	1	0	394.435	2.263	40	30		GEEBRO
Cc1c(CCO)sc[n+]1CC(=O)c1ccc(I)cc1	ZINC000001667432	212251900	/nfs/dbraw/zinc/25/19/00/212251900.db2.gz	VGEFLUONNBVMRN-UHFFFAOYSA-N	1	0	388.250	2.366	40	30		GEEBRO
C[NH+](C)CCCNc1nc(Nc2cccc(F)c2C#N)cc(C(F)(F)F)n1	ZINC000328996731	212091960	/nfs/dbraw/zinc/09/19/60/212091960.db2.gz	JMROSFSERWDDAC-UHFFFAOYSA-N	1	0	382.365	2.457	40	30		GEEBRO
Cn1cc(C[NH+]2CCC3(C[C@H](C(=O)NCCC#N)c4ccccc43)CC2)cn1	ZINC000096079342	222377046	/nfs/dbraw/zinc/37/70/46/222377046.db2.gz	BYDNSOVKJOZXOU-IBGZPJMESA-N	1	0	377.492	2.471	40	30		GEEBRO