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(=N\OCCN)c1ccc(Nc2c3c(Cl)coc3nc3ccccc32)cc1	ZINC000072109227	205305360	/nfs/dbraw/zinc/30/53/60/205305360.db2.gz	SGHMFOPFSUYWJH-LGJNPRDNSA-N	0	3	394.862	5.077	1	30		GKEFHN
CCOC(=O)C(C#N)[C@H](c1cccc2ccccc21)c1ccnc2ccccc21	ZINC000028865679	207349475	/nfs/dbraw/zinc/34/94/75/207349475.db2.gz	JQLVEVVYMMZDNU-ISKFKSNPSA-N	0	3	380.447	5.223	1	30		GKEFHN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN(C)C)cc1	ZINC000045323181	207653917	/nfs/dbraw/zinc/65/39/17/207653917.db2.gz	DEAHYBLYNUJAIJ-UHFFFAOYSA-N	0	3	381.483	5.215	1	30		GKEFHN
C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	ZINC000058537954	222053611	/nfs/dbraw/zinc/05/36/11/222053611.db2.gz	NRZOLJOHWDCBKY-QBVSUAIGSA-N	0	3	389.326	6.016	1	30		GKEFHN
CCCCCCCCCCCn1c(N)ncc1-c1ccc(-c2ccccc2)cc1	ZINC000066113382	222137109	/nfs/dbraw/zinc/13/71/09/222137109.db2.gz	GPLVONGJNMXTEQ-UHFFFAOYSA-N	0	3	389.587	7.330	1	30		GKEFHN
CC1=C2C[C@]34CC[C@H]5CCCC[C@]3(CC#CC[C@@H]3CCC[C@@]36CN6C4)[C@@]25CC1	ZINC000085548188	291145983	/nfs/dbraw/zinc/14/59/83/291145983.db2.gz	ZBMKLGHAVKTDIG-DWDJMIJKSA-N	0	3	375.600	6.095	1	30	biogenic,in-vitro	GKEFHN
c1ccc(CON=C2[C@@H]3CCC[C@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1	ZINC000058538311	222054293	/nfs/dbraw/zinc/05/42/93/222054293.db2.gz	HLFBNIXRCOXEDP-XDZVQPMWSA-N	0	3	396.534	6.061	1	30		GKEFHN
C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000195502646	222567261	/nfs/dbraw/zinc/56/72/61/222567261.db2.gz	BGAQWBJJHICOJW-KYVQNOJUSA-N	0	3	384.523	5.917	1	30		GKEFHN
C=C(c1ccccc1)[C@@]1(O)CCCC[C@H]1NC(c1ccccc1)c1ccccc1	ZINC000001613229	209169802	/nfs/dbraw/zinc/16/98/02/209169802.db2.gz	JHDLRFWEWSYBQD-VPUSJEBWSA-N	0	3	383.535	5.753	1	30		GKEFHN
C#Cc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1	ZINC000013740236	206246887	/nfs/dbraw/zinc/24/68/87/206246887.db2.gz	FMIDNPGEFXIEDY-DQSJHHFOSA-N	0	3	395.546	5.977	1	30		GKEFHN
CCCCCCCCCCCCCCn1c(N)ncc1-c1ccc(Cl)cc1	ZINC000066103336	222138066	/nfs/dbraw/zinc/13/80/66/222138066.db2.gz	CIOGMKPOICVPSN-UHFFFAOYSA-N	0	3	390.015	7.487	1	30		GKEFHN
N#CC(CCN1CC=C(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	ZINC000095558612	222354130	/nfs/dbraw/zinc/35/41/30/222354130.db2.gz	IFQNYCVYXFNQND-UHFFFAOYSA-N	0	3	378.519	5.676	1	30		GKEFHN
CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl	ZINC000043060893	205082002	/nfs/dbraw/zinc/08/20/02/205082002.db2.gz	OUIVFISFLXIBIU-GOSISDBHSA-N	0	3	398.742	6.769	1	30		GKEFHN
C[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	ZINC000169316317	205826895	/nfs/dbraw/zinc/82/68/95/205826895.db2.gz	KCMBZZIDKUGKLJ-LFSWXEOUSA-N	0	3	384.523	6.013	1	30		GKEFHN
CCCCCCCCCCn1c(N)ncc1-c1ccc(-c2ccccc2)cc1	ZINC000066113381	211002408	/nfs/dbraw/zinc/00/24/08/211002408.db2.gz	SVBXQQMNBLLUHH-UHFFFAOYSA-N	0	3	375.560	6.940	1	30		GKEFHN
COc1cccc2c1CN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2	ZINC000100890125	208382872	/nfs/dbraw/zinc/38/28/72/208382872.db2.gz	XBBDUHCKEUBCPR-BGYRXZFFSA-N	0	3	385.511	5.133	1	30		GKEFHN
CCCCN(CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)CCC	ZINC000026831394	212108163	/nfs/dbraw/zinc/10/81/63/212108163.db2.gz	KRXAPJACJRXRGS-AREMUKBSSA-N	0	3	397.603	5.319	1	30		GKEFHN
C=CC[C@@H](NCc1ccc(Cl)cc1)c1cn(C(=O)OCC)c2ccccc12	ZINC000028646649	203785605	/nfs/dbraw/zinc/78/56/05/203785605.db2.gz	JXQCMLLJPQTCRP-HXUWFJFHSA-N	0	3	382.891	5.706	1	30		GKEFHN
CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl	ZINC000043060890	205081899	/nfs/dbraw/zinc/08/18/99/205081899.db2.gz	OUIVFISFLXIBIU-SFHVURJKSA-N	0	3	398.742	6.769	1	30		GKEFHN
CCCCCCCC1CCN(C[C@H](O)c2ccnc3ccc(OC)cc32)CC1	ZINC000049605493	205129857	/nfs/dbraw/zinc/12/98/57/205129857.db2.gz	MQOMMSAENHQKHD-DEOSSOPVSA-N	0	3	384.564	5.349	1	30		GKEFHN
COc1ccc(C=NNc2c3ccccc3nc3ccccc32)c2ccccc12	ZINC000064599962	205191617	/nfs/dbraw/zinc/19/16/17/205191617.db2.gz	CQQNMMMRKUUKGI-QQXSKIMKSA-N	0	3	377.447	5.418	1	30		GKEFHN
CCCCN(CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)CCC	ZINC000026831391	206253535	/nfs/dbraw/zinc/25/35/35/206253535.db2.gz	KRXAPJACJRXRGS-SANMLTNESA-N	0	3	397.603	5.319	1	30		GKEFHN
C=CC[C@H](NCc1ccc(Cl)cc1)c1cn(C(=O)OCC)c2ccccc12	ZINC000028646652	209180558	/nfs/dbraw/zinc/18/05/58/209180558.db2.gz	JXQCMLLJPQTCRP-FQEVSTJZSA-N	0	3	382.891	5.706	1	30		GKEFHN
CCCCCCCCCCCCCCCCc1cccc([C@@H](O)[C@@H](N)CO)n1	ZINC000036079863	205003779	/nfs/dbraw/zinc/00/37/79/205003779.db2.gz	XKNYHAVTIFPMNE-UPVQGACJSA-N	0	3	392.628	5.458	1	30		GKEFHN
CCOC(=O)C(C#N)[C@H](c1ccccc1SC)c1cccc2ccccc21	ZINC000028865708	207349963	/nfs/dbraw/zinc/34/99/63/207349963.db2.gz	UKJBHLYMJLKGGB-UNMCSNQZSA-N	0	3	375.493	5.396	1	30		GKEFHN
CCc1ccc([C@@H]2N[C@H](c3ccc(CC)cc3)[C@@H]3CCC[C@H]2C3=NOC)cc1	ZINC000071329944	222182262	/nfs/dbraw/zinc/18/22/62/222182262.db2.gz	JEBRIJKLISYTST-NVPYSNMXSA-N	0	3	376.544	5.616	1	30		GKEFHN
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)csc21	ZINC000027766290	209243950	/nfs/dbraw/zinc/24/39/50/209243950.db2.gz	DAZRNHYOEJNLNI-FNORWQNLSA-N	0	3	376.363	5.701	1	30		GKEFHN
C[C@@H]1C(=NOCc2ccccc2)[C@@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000043062013	205082141	/nfs/dbraw/zinc/08/21/41/205082141.db2.gz	BGAQWBJJHICOJW-RGOSMPGBSA-N	0	3	384.523	5.917	1	30		GKEFHN
Cc1ccc([C@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1	ZINC000043120428	205082648	/nfs/dbraw/zinc/08/26/48/205082648.db2.gz	DXXNLEIMZJWKNX-AEQCMLFTSA-N	0	3	398.550	6.288	1	30		GKEFHN
COc1cccc2c1CN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2	ZINC000100807490	208380880	/nfs/dbraw/zinc/38/08/80/208380880.db2.gz	XBBDUHCKEUBCPR-MXVIHJGJSA-N	0	3	385.511	5.133	1	30		GKEFHN
CC1=C2C[C@@]34CN5C[C@@]56CCC[C@H]6CC#CC[C@]35CCC[C@H]4C[C@@H](C)[C@]25CC1	ZINC000085548163	291145960	/nfs/dbraw/zinc/14/59/60/291145960.db2.gz	JOEZJAIALYZALF-ITNZUFPXSA-N	0	3	375.600	5.951	1	30	biogenic,in-vitro	GKEFHN
CCOC(=O)C(C#N)[C@H](c1cccc2ccccc21)c1ccccc1C(F)(F)F	ZINC000028865682	204882424	/nfs/dbraw/zinc/88/24/24/204882424.db2.gz	QSQIOLZIBXSXMS-PZJWPPBQSA-N	0	3	397.396	5.693	1	30		GKEFHN
CSC(=N)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1	ZINC000040877634	205073799	/nfs/dbraw/zinc/07/37/99/205073799.db2.gz	RDLXQWSXSUYJPA-UHFFFAOYSA-N	0	3	375.497	5.183	1	30		GKEFHN
FC(F)(F)c1ccc([C@@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1	ZINC000066114008	211002777	/nfs/dbraw/zinc/00/27/77/211002777.db2.gz	RIISFISZNKVXOC-FLARGELVSA-N	0	3	382.813	5.009	1	30		GKEFHN
CCOC(=O)C(C#N)[C@@H](c1cccc2ccccc21)c1ccnc2ccccc21	ZINC000028865673	207349578	/nfs/dbraw/zinc/34/95/78/207349578.db2.gz	JQLVEVVYMMZDNU-VWNXMTODSA-N	0	3	380.447	5.223	1	30		GKEFHN
FC(F)(F)c1ccc([C@@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1	ZINC000066114011	222138131	/nfs/dbraw/zinc/13/81/31/222138131.db2.gz	RIISFISZNKVXOC-CZAKTJCCSA-N	0	3	382.813	5.009	1	30		GKEFHN