smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(Cc2ccccc2)CC1	ZINC000020111355	560880616	/nfs/dbraw/zinc/88/06/16/560880616.db2.gz	GYITWWJGOHLJSX-WJXVZKHPSA-N	0	3	424.585	3.331	40	30		HGEBHN
C#CCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1OC	ZINC000019550174	569018185	/nfs/dbraw/zinc/01/81/85/569018185.db2.gz	BIWBVTWLSWGHTK-GCJKJVERSA-N	0	3	400.425	3.095	40	30		HGEBHN
C#CCOc1ccc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	ZINC000019532189	569018222	/nfs/dbraw/zinc/01/82/22/569018222.db2.gz	OIROYZCNVXIBDS-LJQANCHMSA-N	0	3	419.529	3.410	40	30		HGEBHN
Cc1cc(C)cc(CN2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139147	569386117	/nfs/dbraw/zinc/38/61/17/569386117.db2.gz	SQLOUECKOJOVJP-UPVQGACJSA-N	0	3	406.530	3.432	40	30		HGEBHN
C#CCNC(=O)[C@@H]1Cc2cn(Cc3ccncc3)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171651	518283774	/nfs/dbraw/zinc/28/37/74/518283774.db2.gz	UCAMSIWTHVHZGD-VXKWHMMOSA-N	0	3	400.526	3.436	40	30	biogenic,in-vitro	HGEBHN
COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	ZINC000072352770	558949431	/nfs/dbraw/zinc/94/94/31/558949431.db2.gz	ZUYFWTUJWDIYOK-KRWDZBQOSA-N	0	3	409.486	3.430	40	30		HGEBHN
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	ZINC000030880354	291233655	/nfs/dbraw/zinc/23/36/55/291233655.db2.gz	CJVZUINNBHLMTE-VABKMULXSA-N	0	3	424.589	3.211	40	30	biogenic,in-vitro	HGEBHN
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171926	518283634	/nfs/dbraw/zinc/28/36/34/518283634.db2.gz	RBGYVCZLDVAPIH-SFTDATJTSA-N	0	3	404.514	3.337	40	30	biogenic,in-vitro	HGEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C)CC1)C2	ZINC000049171729	519346163	/nfs/dbraw/zinc/34/61/63/519346163.db2.gz	DWECYCKNQYQFHV-VXKWHMMOSA-N	0	3	406.574	3.040	40	30	biogenic,in-vitro	HGEBHN
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[n-]c(N4CCCC4)n3)CC2)cc1OC	ZINC000019550151	569018094	/nfs/dbraw/zinc/01/80/94/569018094.db2.gz	GBKHNCNISAZTIH-UHFFFAOYSA-N	0	3	422.529	3.183	40	30		HGEBHN
CN(C)CCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1	ZINC000329043678	568974300	/nfs/dbraw/zinc/97/43/00/568974300.db2.gz	STTMHTCWAOGEOJ-UHFFFAOYSA-N	0	3	411.325	3.214	40	30		HGEBHN
N#Cc1ccc(CN2CCC[C@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1	ZINC000306134469	569386131	/nfs/dbraw/zinc/38/61/31/569386131.db2.gz	NOTIEWUSKDLBAX-FQEVSTJZSA-N	0	3	414.513	3.217	40	30		HGEBHN
CCOC(=O)C=C([N-]C(=S)Nc1ccccc1)[NH2+]Nc1ccccc1[N+](=O)[O-]	ZINC000016682261	558799532	/nfs/dbraw/zinc/79/95/32/558799532.db2.gz	NAOGOOGOFBRQSL-UHFFFAOYSA-N	0	3	401.448	3.260	40	30		HGEBHN
CCOC(=O)C=C(NNc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccccc1	ZINC000016682261	558799534	/nfs/dbraw/zinc/79/95/34/558799534.db2.gz	NAOGOOGOFBRQSL-UHFFFAOYSA-N	0	3	401.448	3.260	40	30		HGEBHN
COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	ZINC000072352771	558949488	/nfs/dbraw/zinc/94/94/88/558949488.db2.gz	ZUYFWTUJWDIYOK-QGZVFWFLSA-N	0	3	409.486	3.430	40	30		HGEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C2CCCCC2)CC1	ZINC000020611908	568457831	/nfs/dbraw/zinc/45/78/31/568457831.db2.gz	SCGHGLMSEZUDQE-NONZBCKQSA-N	0	3	416.606	3.464	40	30		HGEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000059415318	568454346	/nfs/dbraw/zinc/45/43/46/568454346.db2.gz	HZXWBBKUNZOOBZ-NONZBCKQSA-N	0	3	410.558	3.336	40	30		HGEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000059415313	568454393	/nfs/dbraw/zinc/45/43/93/568454393.db2.gz	HZXWBBKUNZOOBZ-RAEUIGNCSA-N	0	3	410.558	3.336	40	30		HGEBHN
C#CCOc1ccc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	ZINC000019532191	569018216	/nfs/dbraw/zinc/01/82/16/569018216.db2.gz	OIROYZCNVXIBDS-IBGZPJMESA-N	0	3	419.529	3.410	40	30		HGEBHN
C#CCOc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397130	568920122	/nfs/dbraw/zinc/92/01/22/568920122.db2.gz	BOGSHXDRVUKYEV-HXUWFJFHSA-N	0	3	400.482	3.224	40	30		HGEBHN
C#CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397130	568920124	/nfs/dbraw/zinc/92/01/24/568920124.db2.gz	BOGSHXDRVUKYEV-HXUWFJFHSA-N	0	3	400.482	3.224	40	30		HGEBHN
Oc1ccccc1/C=N/CCCN1CCN(CCC/N=C/c2ccccc2O)CC1	ZINC000104067835	559157593	/nfs/dbraw/zinc/15/75/93/559157593.db2.gz	AJDOIPXSGKUXJL-FQHZWJPGSA-N	0	3	408.546	3.034	40	30		HGEBHN
C=CCc1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	ZINC000012185951	568993795	/nfs/dbraw/zinc/99/37/95/568993795.db2.gz	FRNIANLGIASSDV-SFHVURJKSA-N	0	3	407.518	3.442	40	30		HGEBHN
C#CCOc1ccccc1C[NH+]1CCC(c2cc(=O)[n-]c(-c3ccncc3)n2)CC1	ZINC000019014302	569017701	/nfs/dbraw/zinc/01/77/01/569017701.db2.gz	HRHDAUBRIBTMFT-UHFFFAOYSA-N	0	3	400.482	3.224	40	30		HGEBHN
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)cccc1OC	ZINC000019568251	569018152	/nfs/dbraw/zinc/01/81/52/569018152.db2.gz	UWBSWBJJLRJJKE-RJGXRXQPSA-N	0	3	408.542	3.122	40	30		HGEBHN
CN1CCN(CCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1	ZINC000019590015	569018198	/nfs/dbraw/zinc/01/81/98/569018198.db2.gz	YUQRZGZEFNNLCD-UHFFFAOYSA-N	0	3	404.558	3.043	40	30		HGEBHN
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(CO)o4)C2)C3)c1	ZINC000020503500	575369883	/nfs/dbraw/zinc/36/98/83/575369883.db2.gz	LAKZAZILQXYYEF-PKOBYXMFSA-N	0	3	401.466	3.092	40	30	biogenic,in-vitro	HGEBHN
CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@@H](CN(C)C)C1=O)O2	ZINC000001588697	557274798	/nfs/dbraw/zinc/27/47/98/557274798.db2.gz	UHGWCFNLGNUBPD-HTZLVSCSSA-N	0	3	408.542	3.390	40	30		HGEBHN
Oc1ccccc1/C=N\CCCN1CCN(CCC/N=C\c2ccccc2O)CC1	ZINC000104067829	559157616	/nfs/dbraw/zinc/15/76/16/559157616.db2.gz	AJDOIPXSGKUXJL-DQIQZUARSA-N	0	3	408.546	3.034	40	30		HGEBHN
N#Cc1ccc(CN2CCC[C@@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1	ZINC000306134470	569386309	/nfs/dbraw/zinc/38/63/09/569386309.db2.gz	NOTIEWUSKDLBAX-HXUWFJFHSA-N	0	3	414.513	3.217	40	30		HGEBHN
CN(C)C[C@@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@@H](CN(C)C)C1=O)O2	ZINC000001588698	557274784	/nfs/dbraw/zinc/27/47/84/557274784.db2.gz	UHGWCFNLGNUBPD-ROUUACIJSA-N	0	3	408.542	3.390	40	30		HGEBHN
Cc1cc(C)cc(CN2CCOC[C@@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139146	569386170	/nfs/dbraw/zinc/38/61/70/569386170.db2.gz	SQLOUECKOJOVJP-LADGPHEKSA-N	0	3	406.530	3.432	40	30		HGEBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1ccc(C#N)cc1	ZINC000408605964	569385998	/nfs/dbraw/zinc/38/59/98/569385998.db2.gz	NSGXNEREAHYJLM-VQHVLOKHSA-N	0	3	420.381	3.426	40	30		HGEBHN
CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@H](CN(C)C)C1=O)O2	ZINC000001588699	557274743	/nfs/dbraw/zinc/27/47/43/557274743.db2.gz	UHGWCFNLGNUBPD-QZTJIDSGSA-N	0	3	408.542	3.390	40	30		HGEBHN
C=CCN1CCC[C@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	ZINC000072394469	568920085	/nfs/dbraw/zinc/92/00/85/568920085.db2.gz	WJJHAHVIANXOPK-VWLOTQADSA-N	0	3	421.541	3.437	40	30		HGEBHN
C=CCN1CCC[C@@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	ZINC000072394470	568920076	/nfs/dbraw/zinc/92/00/76/568920076.db2.gz	WJJHAHVIANXOPK-RUZDIDTESA-N	0	3	421.541	3.437	40	30		HGEBHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	ZINC000022078865	524054992	/nfs/dbraw/zinc/05/49/92/524054992.db2.gz	WGZNPZVSKSHRSN-OAQYLSRUSA-N	0	3	407.514	3.283	40	30		HGEBHN
C#CCOc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397129	568920392	/nfs/dbraw/zinc/92/03/92/568920392.db2.gz	BOGSHXDRVUKYEV-FQEVSTJZSA-N	0	3	400.482	3.224	40	30		HGEBHN
C#CCOc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397129	568920394	/nfs/dbraw/zinc/92/03/94/568920394.db2.gz	BOGSHXDRVUKYEV-FQEVSTJZSA-N	0	3	400.482	3.224	40	30		HGEBHN
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171598	518283710	/nfs/dbraw/zinc/28/37/10/518283710.db2.gz	WLHHKKJPJBKZPW-VXKWHMMOSA-N	0	3	400.526	3.436	40	30	biogenic,in-vitro	HGEBHN
C=CCOC(=O)[C@H](CCCC(N)N)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000299803684	558842797	/nfs/dbraw/zinc/84/27/97/558842797.db2.gz	RBCBFHLEUVQURF-NRFANRHFSA-N	0	3	423.513	3.037	40	30		HGEBHN
C#CCOc1ccccc1CN1CCC(c2nc(C)c(C)c(N3CCOCC3)n2)CC1	ZINC000019555316	569018088	/nfs/dbraw/zinc/01/80/88/569018088.db2.gz	WYQIEJWVCOHKOA-UHFFFAOYSA-N	0	3	420.557	3.322	40	30		HGEBHN
C=CCc1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	ZINC000012185947	568993648	/nfs/dbraw/zinc/99/36/48/568993648.db2.gz	FRNIANLGIASSDV-GOSISDBHSA-N	0	3	407.518	3.442	40	30		HGEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCC(O)CC1)C2	ZINC000049171987	519346104	/nfs/dbraw/zinc/34/61/04/519346104.db2.gz	TVZFOGAPBUKDII-VXKWHMMOSA-N	0	3	407.558	3.249	40	30	biogenic,in-vitro	HGEBHN
CCCN1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1	ZINC000005793341	568453984	/nfs/dbraw/zinc/45/39/84/568453984.db2.gz	RSYRKAJCZMSMRF-OFNKIYASSA-N	0	3	404.514	3.495	40	30		HGEBHN
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)cccc1OC	ZINC000019568253	569018113	/nfs/dbraw/zinc/01/81/13/569018113.db2.gz	UWBSWBJJLRJJKE-XPWALMASSA-N	0	3	408.542	3.122	40	30		HGEBHN
Cc1cc(C)cc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139145	569386102	/nfs/dbraw/zinc/38/61/02/569386102.db2.gz	SQLOUECKOJOVJP-ISKFKSNPSA-N	0	3	406.530	3.432	40	30		HGEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C2CCCCC2)CC1	ZINC000020611905	568457789	/nfs/dbraw/zinc/45/77/89/568457789.db2.gz	SCGHGLMSEZUDQE-RAEUIGNCSA-N	0	3	416.606	3.464	40	30		HGEBHN
C#CCOc1ccc(CN2CCC(c3cc(N)n4nc(C)cc4n3)CC2)cc1OCC	ZINC000072337315	518323892	/nfs/dbraw/zinc/32/38/92/518323892.db2.gz	IPUOOLLPGYSSCL-UHFFFAOYSA-N	0	3	419.529	3.410	40	30		HGEBHN
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2	ZINC000022785930	520639888	/nfs/dbraw/zinc/63/98/88/520639888.db2.gz	OYORAXCOEWWKBH-SVOOZFBESA-N	0	3	413.606	3.426	40	30		HGEBHN
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(CO)o3)C2)c1	ZINC000020503310	575369803	/nfs/dbraw/zinc/36/98/03/575369803.db2.gz	BQSXSJOMIHEFEA-PKOBYXMFSA-N	0	3	401.466	3.092	40	30	biogenic,in-vitro	HGEBHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000022078862	524054860	/nfs/dbraw/zinc/05/48/60/524054860.db2.gz	WGZNPZVSKSHRSN-NRFANRHFSA-N	0	3	407.514	3.283	40	30		HGEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(Cc2ccccc2)CC1	ZINC000020111359	560880606	/nfs/dbraw/zinc/88/06/06/560880606.db2.gz	GYITWWJGOHLJSX-SDLUQVTBSA-N	0	3	424.585	3.331	40	30		HGEBHN
N#Cc1ccc2[nH]cc(CN3CC[C@]4(C3)COCc3cnc(NC5CC5)nc34)c2c1	ZINC000306138273	569386279	/nfs/dbraw/zinc/38/62/79/569386279.db2.gz	RTYCSUHWILYUQL-QHCPKHFHSA-N	0	3	400.486	3.078	40	30		HGEBHN
C=CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171747	518920926	/nfs/dbraw/zinc/92/09/26/518920926.db2.gz	SZAWQSAXSLIPIG-PMACEKPBSA-N	0	3	405.546	3.327	40	30	biogenic,in-vitro	HGEBHN
Cc1cc(C)cc(CN2CCOC[C@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139148	569386249	/nfs/dbraw/zinc/38/62/49/569386249.db2.gz	SQLOUECKOJOVJP-VWNXMTODSA-N	0	3	406.530	3.432	40	30		HGEBHN
C#CCOc1cccc(CN2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)c1	ZINC000072395704	568920403	/nfs/dbraw/zinc/92/04/03/568920403.db2.gz	IAHQSVCMTUHJCO-RBUKOAKNSA-N	0	3	419.451	3.490	40	30		HGEBHN