smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCNC(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	ZINC000585293166	570262318	/nfs/dbraw/zinc/26/23/18/570262318.db2.gz	CWBNAQXIMMOOIO-MRXNPFEDSA-N	0	3	399.524	2.234	40	30		GEEBHN
N#Cc1cccc(CN2CC[C@@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134672	206203099	/nfs/dbraw/zinc/20/30/99/206203099.db2.gz	NVBMEBOZOJPKOP-JOCHJYFZSA-N	0	3	391.475	2.238	40	30		GEEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	ZINC000008299614	291113885	/nfs/dbraw/zinc/11/38/85/291113885.db2.gz	JJMFDTCEBJBJFZ-SUMDDJOVSA-N	0	3	381.480	2.006	40	30	biogenic,in-vitro	GEEBHN
C#CCn1cc(CN2CCC(O)(Cn3nc(C)ccc3=O)CC2)c2ccccc21	ZINC000019131382	570282085	/nfs/dbraw/zinc/28/20/85/570282085.db2.gz	XDDMGWMZCXHIIG-UHFFFAOYSA-N	0	3	390.487	2.167	40	30		GEEBHN
C=CCc1ccccc1OC[C@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217435452	570369635	/nfs/dbraw/zinc/36/96/35/570369635.db2.gz	DVYHLTNLJQXMEO-DFQSSKMNSA-N	0	3	380.488	2.436	40	30		GEEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	ZINC000020503945	291112329	/nfs/dbraw/zinc/11/23/29/291112329.db2.gz	ADNSLTKJIBQBGF-BBTUJRGHSA-N	0	3	399.608	2.314	40	30	biogenic,in-vitro	GEEBHN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[n-]c1=O	ZINC000020555644	570277694	/nfs/dbraw/zinc/27/76/94/570277694.db2.gz	OWSQDYDAZZCXHD-UHFFFAOYSA-N	0	3	377.832	2.286	40	30		GEEBHN
C=C(C)CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	ZINC000023089284	570297631	/nfs/dbraw/zinc/29/76/31/570297631.db2.gz	JVWWBGHYYOSEOF-UHFFFAOYSA-N	0	3	396.535	2.194	40	30		GEEBHN
C#CCCN1CCN(Cc2c(C)n(CC(=O)NC3CC3)c3ccccc23)CC1	ZINC000019581893	518248235	/nfs/dbraw/zinc/24/82/35/518248235.db2.gz	IPLFEOOYHUWNSX-UHFFFAOYSA-N	0	3	378.520	2.369	40	30		GEEBHN
CN(C)CCNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccnc2)n1	ZINC000329005864	206241261	/nfs/dbraw/zinc/24/12/61/206241261.db2.gz	KZQDNMXNKWHWPN-UHFFFAOYSA-N	0	3	377.427	2.110	40	30		GEEBHN
C=CCc1ccccc1OC[C@@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217435529	570369760	/nfs/dbraw/zinc/36/97/60/570369760.db2.gz	DVYHLTNLJQXMEO-SXLOBPIMSA-N	0	3	380.488	2.436	40	30		GEEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12	ZINC000035361883	570475637	/nfs/dbraw/zinc/47/56/37/570475637.db2.gz	UMIIIYBLSXDHMJ-ASZLNGMRSA-N	0	3	381.538	2.467	40	30		GEEBHN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059489982	570659174	/nfs/dbraw/zinc/65/91/74/570659174.db2.gz	ZHOAASPKZDFIAW-UHFFFAOYSA-N	0	3	383.474	2.119	40	30		GEEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12	ZINC000012661761	518662003	/nfs/dbraw/zinc/66/20/03/518662003.db2.gz	UMIIIYBLSXDHMJ-ZHRPLEGYSA-N	0	3	381.538	2.467	40	30		GEEBHN
C#CCCN1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	ZINC000022588804	518248458	/nfs/dbraw/zinc/24/84/58/518248458.db2.gz	HZHORFKMNWWWNR-UHFFFAOYSA-N	0	3	378.520	2.405	40	30		GEEBHN
CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)CC1	ZINC000059489987	570659163	/nfs/dbraw/zinc/65/91/63/570659163.db2.gz	NQLJRRYTUWXTSD-UHFFFAOYSA-N	0	3	395.485	2.263	40	30		GEEBHN
Cn1cc(CN2CCC3(C[C@@H](C(=O)NCCC#N)c4ccccc43)CC2)cn1	ZINC000096079343	211300797	/nfs/dbraw/zinc/30/07/97/211300797.db2.gz	BYDNSOVKJOZXOU-LJQANCHMSA-N	0	3	377.492	2.471	40	30		GEEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	ZINC000003838667	565086141	/nfs/dbraw/zinc/08/61/41/565086141.db2.gz	YMLMDCKVUGSVTN-QFUCXCTJSA-N	0	3	395.507	2.212	40	30	biogenic,in-vitro	GEEBHN
N#Cc1cccc(CN2CC[C@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134673	212051953	/nfs/dbraw/zinc/05/19/53/212051953.db2.gz	NVBMEBOZOJPKOP-QFIPXVFZSA-N	0	3	391.475	2.238	40	30		GEEBHN
N#Cc1ccc(CN2CCC3(CC[C@@H]4ON=C(C(=O)N5CC(F)C5)[C@@H]43)CC2)cc1	ZINC000306129477	212047469	/nfs/dbraw/zinc/04/74/69/212047469.db2.gz	IEICVGKLLHIODM-RBUKOAKNSA-N	0	3	396.466	2.486	40	30		GEEBHN
CN(C)CCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	ZINC000585293155	570262180	/nfs/dbraw/zinc/26/21/80/570262180.db2.gz	CWBNAQXIMMOOIO-INIZCTEOSA-N	0	3	399.524	2.234	40	30		GEEBHN
O=C(NCCN1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000019337251	526306693	/nfs/dbraw/zinc/30/66/93/526306693.db2.gz	LUMRYHGJBGFNMQ-UHFFFAOYSA-N	0	3	385.471	2.493	40	30		GEEBHN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(Cl)c2)[n-]c1=O	ZINC000020555662	570277685	/nfs/dbraw/zinc/27/76/85/570277685.db2.gz	BCACUWYNHHTQCE-UHFFFAOYSA-N	0	3	377.832	2.286	40	30		GEEBHN
C=CCN(c1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224375572	570398865	/nfs/dbraw/zinc/39/88/65/570398865.db2.gz	GBGKSCDMAWNAQX-UHFFFAOYSA-N	0	3	387.505	2.359	40	30		GEEBHN
CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2cccc(C#N)c2)n1	ZINC000067902048	222167409	/nfs/dbraw/zinc/16/74/09/222167409.db2.gz	HVDWECQAMKGAKX-RAUXBKROSA-N	0	3	393.491	2.382	40	30	biogenic,in-vitro	GEEBHN
CN(N=C1CCN(C)CC1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000008091669	570522185	/nfs/dbraw/zinc/52/21/85/570522185.db2.gz	PADDPSSIGXAOAE-UHFFFAOYSA-N	0	3	386.548	2.370	40	30		GEEBHN
C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1OC	ZINC000019291458	212104393	/nfs/dbraw/zinc/10/43/93/212104393.db2.gz	XTCGLBBQXATSQB-VSOVRNOCSA-N	0	3	381.476	2.455	40	30		GEEBHN
Cn1cc(CN2CCC3(C[C@H](C(=O)NCCC#N)c4ccccc43)CC2)cn1	ZINC000096079342	222377050	/nfs/dbraw/zinc/37/70/50/222377050.db2.gz	BYDNSOVKJOZXOU-IBGZPJMESA-N	0	3	377.492	2.471	40	30		GEEBHN