smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCN([C@@H]2CCOC3(CCN(C(=O)C4(c5ccccc5)CC4)CC3)C2)CC1	ZINC000581819682	569211415	/nfs/dbraw/zinc/21/14/15/569211415.db2.gz	BMSRHOGAZUUIHM-JOCHJYFZSA-N	0	3	425.573	2.423	10	0		IEAEHN
COc1cc(CN(Cc2nccn2C)C(C)C)ccc1OC[C@H](O)CN1CCC(O)CC1	ZINC000012444508	522361561	/nfs/dbraw/zinc/36/15/61/522361561.db2.gz	FDGAWMKFFNYFNC-OAQYLSRUSA-N	0	3	446.592	2.036	10	0		IEAEHN
NC(=O)Cn1cc(CN2CCC[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21	ZINC000020212396	526913520	/nfs/dbraw/zinc/91/35/20/526913520.db2.gz	QSIWRUDTOYZNDB-KRWDZBQOSA-N	0	3	448.523	2.497	10	0		IEAEHN
COc1ccc(CN(C)Cc2csc(C)n2)cc1OC[C@@H](O)CN1CCCN(C)CC1	ZINC000020821330	524008544	/nfs/dbraw/zinc/00/85/44/524008544.db2.gz	FPHBIIJOQDVLKY-NRFANRHFSA-N	0	3	448.633	2.469	10	0		IEAEHN
CN(C)CCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1	ZINC000299780786	568757188	/nfs/dbraw/zinc/75/71/88/568757188.db2.gz	BGFDEHLJZISOPQ-RBBKRZOGSA-N	0	3	437.028	2.321	10	0		IEAEHN
Cc1ccnc(N2CCC(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)CC2)n1	ZINC000065001745	556830362	/nfs/dbraw/zinc/83/03/62/556830362.db2.gz	RDLSEPXUMJKZJV-UHFFFAOYSA-N	0	3	436.604	2.326	10	0		IEAEHN
O=C(NCCN1CCCCCC1)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1	ZINC000065130130	569108999	/nfs/dbraw/zinc/10/89/99/569108999.db2.gz	LTYGWDKOSSVIPB-UHFFFAOYSA-N	0	3	440.588	2.406	10	0		IEAEHN
OC[C@H](O)Cn1cnc2c1ncnc2N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000031597611	132226166	/nfs/dbraw/zinc/22/61/66/132226166.db2.gz	QLCXMURPOHOVGQ-OAQYLSRUSA-N	0	3	444.539	2.091	10	0		IEAEHN
COc1cc(CN(Cc2nccn2C)C(C)C)ccc1OC[C@@H](O)CN1CCC(O)CC1	ZINC000012444505	522362533	/nfs/dbraw/zinc/36/25/33/522362533.db2.gz	FDGAWMKFFNYFNC-NRFANRHFSA-N	0	3	446.592	2.036	10	0		IEAEHN
CCN(CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2	ZINC000002459368	557225862	/nfs/dbraw/zinc/22/58/62/557225862.db2.gz	BAEVTBIVUXEQJC-GFCCVEGCSA-N	0	3	432.384	2.367	10	0		IEAEHN
NC(=O)Cn1cc(CN2CCC[C@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21	ZINC000020212402	569356385	/nfs/dbraw/zinc/35/63/85/569356385.db2.gz	QSIWRUDTOYZNDB-QGZVFWFLSA-N	0	3	448.523	2.497	10	0		IEAEHN
O=C(c1cn(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nn1)N1CCOCC1	ZINC000012148738	526864577	/nfs/dbraw/zinc/86/45/77/526864577.db2.gz	QTDVYTGCMVUCNE-UHFFFAOYSA-N	0	3	439.438	2.486	10	0		IEAEHN
OC[C@H]1CC[C@@H](NC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)CC1	ZINC000252506129	560041034	/nfs/dbraw/zinc/04/10/34/560041034.db2.gz	QJPDJZLYYUVIMK-OYRHEFFESA-N	0	3	440.588	2.449	10	0	biogenic	IEAEHN
NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCCN4C4CCOCC4)n3)cn2)CC1	ZINC000035425355	526857558	/nfs/dbraw/zinc/85/75/58/526857558.db2.gz	XGCAHELCRIVOHC-SFHVURJKSA-N	0	3	426.521	2.149	10	0		IEAEHN
COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(C4CCCCC4)CC3)nc(C)n12	ZINC000020384578	569362863	/nfs/dbraw/zinc/36/28/63/569362863.db2.gz	AIISUQNSVNUSAW-UHFFFAOYSA-N	0	3	437.544	2.443	10	0		IEAEHN
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	ZINC000255981938	581095645	/nfs/dbraw/zinc/09/56/45/581095645.db2.gz	JUJIMRZGUBTJRV-MBPVOVBZSA-N	0	3	442.604	2.310	10	0		IEAEHN
O[C@H]1CC[C@@H](Cc2cc(CN3CCOCC3)on2)O[C@@H]1CNCc1c[nH]c2ccccc12	ZINC000096296046	291339395	/nfs/dbraw/zinc/33/93/95/291339395.db2.gz	BZJNUWOAWJBSRF-WDJPJFJCSA-N	0	3	440.544	2.229	10	0		IEAEHN
CC(=O)N1CCN([C@H]2CCOC3(CCN(C(=O)C4(c5ccccc5)CC4)CC3)C2)CC1	ZINC000581819683	569211461	/nfs/dbraw/zinc/21/14/61/569211461.db2.gz	BMSRHOGAZUUIHM-QFIPXVFZSA-N	0	3	425.573	2.423	10	0		IEAEHN
Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCN1CCCCCC1	ZINC000009405451	569529922	/nfs/dbraw/zinc/52/99/22/569529922.db2.gz	NPFPXMHLYBUYET-UHFFFAOYSA-N	0	3	430.574	2.382	10	0		IEAEHN
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCN1CCCC1	ZINC000009831268	193898546	/nfs/dbraw/zinc/89/85/46/193898546.db2.gz	ZCRCDDWOXDJZDD-UHFFFAOYSA-N	0	3	444.539	2.237	10	0		IEAEHN
COc1ccc(CN(C)Cc2csc(C)n2)cc1OC[C@H](O)CN1CCCN(C)CC1	ZINC000020821336	524008156	/nfs/dbraw/zinc/00/81/56/524008156.db2.gz	FPHBIIJOQDVLKY-OAQYLSRUSA-N	0	3	448.633	2.469	10	0		IEAEHN
CCc1ccc(CN(C)Cc2ccc(OC)cc2OC[C@@H](O)CN2CCN(C)CC2)nc1	ZINC000019953309	569332338	/nfs/dbraw/zinc/33/23/38/569332338.db2.gz	KAQFDVAMLIXYJD-QHCPKHFHSA-N	0	3	442.604	2.272	10	0		IEAEHN
COc1cc(CNCCSc2nnnn2C)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000013731414	556295898	/nfs/dbraw/zinc/29/58/98/556295898.db2.gz	YWJKDDQOKADUHR-UHFFFAOYSA-N	0	3	442.545	2.427	10	0		IEAEHN
O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc(O)cc2)C1	ZINC000014744881	556440328	/nfs/dbraw/zinc/44/03/28/556440328.db2.gz	WWJJFBXYQFCIOL-VQTJNVASSA-N	0	3	435.528	2.386	10	0		IEAEHN
CN(CCNC(=O)C1CCN(c2nc3ccccc3n(C)c2=O)CC1)Cc1ccccc1	ZINC000064873846	568978649	/nfs/dbraw/zinc/97/86/49/568978649.db2.gz	RXHBOILJFKDDBV-UHFFFAOYSA-N	0	3	433.556	2.398	10	0		IEAEHN
CS(=O)(=O)c1ccc(OC[C@@]2(CNCc3cccc(Cl)c3)C[C@@H](O)[C@@H](O)C2)cc1	ZINC000107430501	291336481	/nfs/dbraw/zinc/33/64/81/291336481.db2.gz	NSTSSPQPBHWJIL-AERCQKQUSA-N	0	3	439.961	2.414	10	0	biogenic	IEAEHN
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	ZINC000012502384	522438495	/nfs/dbraw/zinc/43/84/95/522438495.db2.gz	JUJIMRZGUBTJRV-QYRPDUKASA-N	0	3	442.604	2.310	10	0		IEAEHN
CCN(CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2	ZINC000002459367	557225902	/nfs/dbraw/zinc/22/59/02/557225902.db2.gz	BAEVTBIVUXEQJC-LBPRGKRZSA-N	0	3	432.384	2.367	10	0		IEAEHN
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	ZINC000013581855	562994710	/nfs/dbraw/zinc/99/47/10/562994710.db2.gz	JUJIMRZGUBTJRV-RZXSNQJFSA-N	0	3	442.604	2.310	10	0		IEAEHN
CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@@H]1C)n(C)c(=O)n2C	ZINC000669678977	568937641	/nfs/dbraw/zinc/93/76/41/568937641.db2.gz	WFXIHQFRQPGCCR-INIZCTEOSA-N	0	3	437.544	2.350	10	0		IEAEHN
OC[C@@H](O)Cn1cnc2c1ncnc2N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000031597606	132226204	/nfs/dbraw/zinc/22/62/04/132226204.db2.gz	QLCXMURPOHOVGQ-NRFANRHFSA-N	0	3	444.539	2.091	10	0		IEAEHN
O=c1[nH]c2ccc(S(=O)(=O)NCCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1	ZINC000035536692	527442987	/nfs/dbraw/zinc/44/29/87/527442987.db2.gz	YWSSXORDUDXWIO-UHFFFAOYSA-N	0	3	428.558	2.479	10	0		IEAEHN
CCc1ccc(CN(C)Cc2ccc(OC)cc2OC[C@H](O)CN2CCN(C)CC2)nc1	ZINC000019953314	569332362	/nfs/dbraw/zinc/33/23/62/569332362.db2.gz	KAQFDVAMLIXYJD-HSZRJFAPSA-N	0	3	442.604	2.272	10	0		IEAEHN
COc1cc(Br)cc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OC	ZINC000020933792	522027355	/nfs/dbraw/zinc/02/73/55/522027355.db2.gz	FVJCQHCHFMWDRS-UHFFFAOYSA-N	0	3	429.336	2.446	10	0		IEAEHN
CC1CCN(CCNC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1	ZINC000006918014	569108720	/nfs/dbraw/zinc/10/87/20/569108720.db2.gz	JMQQSSDKPCHXIY-UHFFFAOYSA-N	0	3	426.561	2.344	10	0		IEAEHN
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	ZINC000255981939	581095616	/nfs/dbraw/zinc/09/56/16/581095616.db2.gz	JUJIMRZGUBTJRV-UMSONDCASA-N	0	3	442.604	2.310	10	0		IEAEHN