smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1	ZINC000169347424	206252920	/nfs/dbraw/zinc/25/29/20/206252920.db2.gz	MGOYHCLHZFUGJC-NRFANRHFSA-N	0	3	372.472	3.438	1	30		FGEFHN
CNCCO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000040880924	205084498	/nfs/dbraw/zinc/08/44/98/205084498.db2.gz	FDYCXEVKERKSCU-AGFDQDGJSA-N	0	3	374.525	3.369	1	30		FGEFHN
Cc1cc(C#N)ccc1N1CCc2c1nccc2-n1ccc(-n2cccn2)n1	ZINC000040865872	205083070	/nfs/dbraw/zinc/08/30/70/205083070.db2.gz	XEQFXBXYLSPWAL-UHFFFAOYSA-N	0	3	367.416	3.327	1	30		FGEFHN
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1	ZINC000003956169	204116353	/nfs/dbraw/zinc/11/63/53/204116353.db2.gz	BJGMHUNDRFAFTI-QFIPXVFZSA-N	0	3	362.477	3.025	1	30		FGEFHN
N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2c[nH]cn2)n1	ZINC000028966726	581098520	/nfs/dbraw/zinc/09/85/20/581098520.db2.gz	ZXQRSRUXXGBKRC-ZDUSSCGKSA-N	0	3	361.434	3.119	1	30		FGEFHN
C[C@@H]1C[C@@]2(C)[C@H](C/C1=N/OCCN)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000118920139	209348520	/nfs/dbraw/zinc/34/85/20/209348520.db2.gz	ZFFZVVHQWUFDAX-NEPKHDNPSA-N	0	3	374.525	3.355	1	30		FGEFHN
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N\OCCN)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000040395441	208251265	/nfs/dbraw/zinc/25/12/65/208251265.db2.gz	MPYLDWFDPHRTEG-XMKJKGCFSA-N	0	3	360.498	3.109	1	30		FGEFHN
N#Cc1c2nc3ccccc3n2c(N2CCNCC2)cc1-c1ccccc1	ZINC000072109207	136141895	/nfs/dbraw/zinc/14/18/95/136141895.db2.gz	MBYXDRLTORAXCZ-UHFFFAOYSA-N	0	3	353.429	3.436	1	30		FGEFHN
CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC	ZINC000096129598	222035620	/nfs/dbraw/zinc/03/56/20/222035620.db2.gz	RWGMLJPFNBJBEV-HMMYKYKNSA-N	0	3	352.463	3.379	3	30		FGEFHN
C=CCN1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1cccc(OC)c13	ZINC000028224762	210163361	/nfs/dbraw/zinc/16/33/61/210163361.db2.gz	ZGOGDOMNDGHROQ-CEMLEFRQSA-N	0	3	355.478	3.278	1	30		FGEFHN
CC(C)(O)CN1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000103303295	222333638	/nfs/dbraw/zinc/33/36/38/222333638.db2.gz	IKHACWFDYVNHCT-UHFFFAOYSA-N	0	3	350.466	3.327	1	30		FGEFHN
Nc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1	ZINC000013798589	220094583	/nfs/dbraw/zinc/09/45/83/220094583.db2.gz	DNDXMHMLUZVSPN-UHFFFAOYSA-N	0	3	352.453	3.219	1	30		FGEFHN
C[C@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21	ZINC000013672441	220082062	/nfs/dbraw/zinc/08/20/62/220082062.db2.gz	UIAOKSZMJZKWSO-QMMMGPOBSA-N	0	3	356.773	3.126	1	30		FGEFHN
C[C@]12CC[C@H]3[C@@H](C[C@@]4(CO4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O	ZINC000049799624	221027899	/nfs/dbraw/zinc/02/78/99/221027899.db2.gz	OOZAEOZLPWQGAD-OKZKFVIKSA-N	0	3	374.525	3.308	1	30		FGEFHN
C[C@]12CC[C@H]3[C@@H](C[C@]4(CO4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O	ZINC000049863752	221028107	/nfs/dbraw/zinc/02/81/07/221028107.db2.gz	OOZAEOZLPWQGAD-MAOJJSSYSA-N	0	3	374.525	3.308	1	30		FGEFHN
C[C@H](N)CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000040878207	205084428	/nfs/dbraw/zinc/08/44/28/205084428.db2.gz	FSNLVRWGNBGSEW-JQSAHPDRSA-N	0	3	374.525	3.497	1	30		FGEFHN
N=C(N)NN=C1c2cc(F)ccc2C[C@@H]1Sc1nc2ccccc2s1	ZINC000043065901	205099131	/nfs/dbraw/zinc/09/91/31/205099131.db2.gz	NAVRPCUPSNMMCP-UGHXVNEISA-N	0	3	371.466	3.130	1	30		FGEFHN
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1	ZINC000040933070	205085590	/nfs/dbraw/zinc/08/55/90/205085590.db2.gz	BEQNYRVQFZJHSB-BTVVOGIWSA-N	0	3	356.466	3.007	1	30		FGEFHN
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C(C#N)C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000005941323	207124382	/nfs/dbraw/zinc/12/43/82/207124382.db2.gz	YOKGUUDIKZCAHM-IXOBGGHISA-N	0	3	358.482	3.189	1	30		FGEFHN
C[NH+](C)CCn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccncc2)n1	ZINC000040425407	208252546	/nfs/dbraw/zinc/25/25/46/208252546.db2.gz	FRQZXBWIZAWOLU-HIXSDJFHSA-N	0	3	361.449	3.298	1	30		FGEFHN
COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H](O)CC3)CC2	ZINC000006716248	207155827	/nfs/dbraw/zinc/15/58/27/207155827.db2.gz	KVNUZHZCPXXATF-PPRFWAEMSA-N	0	3	352.434	3.402	1	30		FGEFHN
N#Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CCC5)C[C@H]3N4)cc2)cc1	ZINC000100100054	209208995	/nfs/dbraw/zinc/20/89/95/209208995.db2.gz	DKZWLXOPKKVNHA-ZBYYUNFXSA-N	0	3	357.457	3.292	1	30		FGEFHN
C[C@@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21	ZINC000013672440	220082785	/nfs/dbraw/zinc/08/27/85/220082785.db2.gz	UIAOKSZMJZKWSO-MRVPVSSYSA-N	0	3	356.773	3.126	1	30		FGEFHN
N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1	ZINC000004238125	207008028	/nfs/dbraw/zinc/00/80/28/207008028.db2.gz	QCWPLMOXHOOHDF-UHFFFAOYSA-N	0	3	374.488	3.472	1	30		FGEFHN
N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1ccc2c(c1)OCCNC2	ZINC000095578242	209082022	/nfs/dbraw/zinc/08/20/22/209082022.db2.gz	NGZFJEWGROJIAV-UHFFFAOYSA-N	0	3	372.350	3.460	1	30		FGEFHN
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3ccc(F)cc3)[C@@H]2CC1	ZINC000096910782	209162141	/nfs/dbraw/zinc/16/21/41/209162141.db2.gz	VVVKBYGZVMAHMV-NYNCTCTOSA-N	0	3	371.452	3.361	1	30		FGEFHN
Cc1cccc(-c2ccc(-c3ccc(F)cc3)n2CC(=O)[N-]C(N)=[NH2+])c1	ZINC000029039935	207981868	/nfs/dbraw/zinc/98/18/68/207981868.db2.gz	APKRLOHIVVYGRV-UHFFFAOYSA-N	0	3	350.397	3.070	1	30		FGEFHN
CN[C@H](C)C#Cc1ccc2sc3cc(OC)c(OC)cc3c(=O)c2c1	ZINC000012481993	210140004	/nfs/dbraw/zinc/14/00/04/210140004.db2.gz	CJTKRCUOQILOFN-GFCCVEGCSA-N	0	3	353.443	3.391	3	30		FGEFHN
CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1	ZINC000028825131	210165771	/nfs/dbraw/zinc/16/57/71/210165771.db2.gz	SYDKBCVMFJSWKD-UHFFFAOYSA-N	0	3	368.452	3.411	1	30	in-vitro	FGEFHN
C[C@@H]1/C(=N/OCCN)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@H]12	ZINC000013525373	211037961	/nfs/dbraw/zinc/03/79/61/211037961.db2.gz	YDWCRPBKXOAXDZ-WBKGZHDISA-N	0	3	374.525	3.355	1	30		FGEFHN
N#Cc1sc2ncnc(N3CCNCC3)c2c1-c1ccc(Cl)cc1	ZINC000096922361	132226678	/nfs/dbraw/zinc/22/66/78/132226678.db2.gz	KYOFCVSYKHBWST-UHFFFAOYSA-N	0	3	355.854	3.293	1	30		FGEFHN
CC(C)(C[NH3+])c1nc(-c2ccc3c(c2)CCC3=N[O-])c(-c2ccncc2)[nH]1	ZINC000040918549	581092765	/nfs/dbraw/zinc/09/27/65/581092765.db2.gz	LDEBZDNGSPAYOQ-YZSQISJMSA-N	0	3	361.449	3.500	1	30		FGEFHN
C[C@@H](N)CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000040878211	211763050	/nfs/dbraw/zinc/76/30/50/211763050.db2.gz	FSNLVRWGNBGSEW-GDDVXVRWSA-N	0	3	374.525	3.497	1	30		FGEFHN
C=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O	ZINC000013738800	220091752	/nfs/dbraw/zinc/09/17/52/220091752.db2.gz	ZLXLRGIPBJBSAL-IBGZPJMESA-N	0	3	354.494	3.247	1	30		FGEFHN
CO/N=C1\c2cc(OC)ccc2-c2c1c1ccccc1nc2N1CCNCC1	ZINC000029055521	136153645	/nfs/dbraw/zinc/15/36/45/136153645.db2.gz	SLPVUOVUFXMZLT-NJNXFGOHSA-N	0	3	374.444	3.032	1	30		FGEFHN
N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2c[nH]cn2)n1	ZINC000028966731	581098569	/nfs/dbraw/zinc/09/85/69/581098569.db2.gz	ZXQRSRUXXGBKRC-CYBMUJFWSA-N	0	3	361.434	3.119	1	30		FGEFHN