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(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC	ZINC000013730981	563001766	/nfs/dbraw/zinc/00/17/66/563001766.db2.gz	CLLKOUBFCBEXLC-CKZJNZIISA-N	0	3	439.508	1.928	1	30		IDEFHN
N#Cc1ccccc1OC[C@@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1	ZINC000027109223	563040020	/nfs/dbraw/zinc/04/00/20/563040020.db2.gz	CGENWDOYYQOAHX-IBGZPJMESA-N	0	3	435.484	1.530	1	30		IDEFHN
CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21	ZINC000029045036	563072483	/nfs/dbraw/zinc/07/24/83/563072483.db2.gz	KCLCDRRJZBNLBW-UHFFFAOYSA-N	0	3	428.500	1.326	1	30		IDEFHN
CO[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O	ZINC000033989718	563085227	/nfs/dbraw/zinc/08/52/27/563085227.db2.gz	NDEOTZXSBKCQLS-DGWZTRNLSA-N	0	3	433.552	1.677	1	30		IDEFHN
COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC	ZINC000040900691	563110941	/nfs/dbraw/zinc/11/09/41/563110941.db2.gz	ABIMHEGUHGJRNG-KSZLIROESA-N	0	3	428.533	1.949	1	30		IDEFHN
CC[NH+](CC)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)N[O-])ccc21	ZINC000049045286	563136571	/nfs/dbraw/zinc/13/65/71/563136571.db2.gz	MZMRHGDCPYWCCN-UHFFFAOYSA-N	0	3	432.525	1.883	1	30		IDEFHN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN(C)C	ZINC000027086499	563039171	/nfs/dbraw/zinc/03/91/71/563039171.db2.gz	ZSIVINXRWAOYGT-UZLBHIALSA-N	0	3	445.564	1.431	1	30		IDEFHN
N#Cc1ccccc1OC[C@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1	ZINC000027109226	563040000	/nfs/dbraw/zinc/04/00/00/563040000.db2.gz	CGENWDOYYQOAHX-LJQANCHMSA-N	0	3	435.484	1.530	1	30		IDEFHN
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(/C=N/OCCN)cccc2nc1-3	ZINC000029048164	563072767	/nfs/dbraw/zinc/07/27/67/563072767.db2.gz	JPNPLZAHDZEGPI-UVOOVGFISA-N	0	3	434.452	1.389	1	30		IDEFHN
COc1cc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc(OC)c1OC	ZINC000043019588	563117114	/nfs/dbraw/zinc/11/71/14/563117114.db2.gz	QFZXJLLJUFNYDK-OAHLLOKOSA-N	0	3	431.493	1.059	1	30		IDEFHN
CN(C)CCNC(=O)c1cccc2c(N[C@H](CS)C(=O)[O-])c3ccccc3[n+](C)c12	ZINC000005579275	562944237	/nfs/dbraw/zinc/94/42/37/562944237.db2.gz	SCAXZHPRONEUOU-QGZVFWFLSA-O	0	3	427.550	1.904	1	30		IDEFHN
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCC[NH3+])cc2)[C@H]1C(=O)N[O-]	ZINC000028572059	563059490	/nfs/dbraw/zinc/05/94/90/563059490.db2.gz	YTTGWCXMRQNZJI-KRWDZBQOSA-N	0	3	441.575	1.198	1	30		IDEFHN
CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1	ZINC000040565255	563104802	/nfs/dbraw/zinc/10/48/02/563104802.db2.gz	XASWSMLSSWHAIQ-ZDUSSCGKSA-N	0	3	442.492	1.716	1	30		IDEFHN
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)N[O-])c2ccc(OCC[NH2+]C)cc2)cc1	ZINC000013537421	562992521	/nfs/dbraw/zinc/99/25/21/562992521.db2.gz	BTZMVJPRQAIPRP-HXUWFJFHSA-N	0	3	447.513	1.212	1	30		IDEFHN
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH2+])C=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000058500353	563143674	/nfs/dbraw/zinc/14/36/74/563143674.db2.gz	HAVDJBAPXOBCGN-RQPRICHHSA-N	0	3	425.445	1.320	1	30		IDEFHN
COCCOCCOCCOCCOCC#Cc1cncc(OC[C@@H]2CCCN2C)c1	ZINC000071295963	563161702	/nfs/dbraw/zinc/16/17/02/563161702.db2.gz	QSUHYQMUTYGVPW-QFIPXVFZSA-N	0	3	436.549	1.619	1	30		IDEFHN
C[NH+](C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	ZINC000026674396	563035465	/nfs/dbraw/zinc/03/54/65/563035465.db2.gz	CPGLTYYWBQEXEK-PMACEKPBSA-N	0	3	426.517	1.104	1	30		IDEFHN
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH2+])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053074423	563141066	/nfs/dbraw/zinc/14/10/66/563141066.db2.gz	HAVDJBAPXOBCGN-PGDDNOQISA-N	0	3	425.445	1.320	1	30		IDEFHN
CN(C)CCNC(=O)c1cccc2c(N[C@@H](CS)C(=O)[O-])c3ccccc3[n+](C)c12	ZINC000073417940	563172906	/nfs/dbraw/zinc/17/29/06/563172906.db2.gz	SCAXZHPRONEUOU-KRWDZBQOSA-O	0	3	427.550	1.904	1	30		IDEFHN
CS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1	ZINC000095873957	563194707	/nfs/dbraw/zinc/19/47/07/563194707.db2.gz	MFFJSVCEPIVAEO-VJBWXMMDSA-N	0	3	425.554	1.666	1	30		IDEFHN
C=C1[C@@H](O)[C@]23C[C@H]4[C@@H]5[C@]6(C)CN4[C@@H]4[C@H]2C[C@H]1C[C@@]3(O)[C@@]45C[C@@H](OC(=O)c1ccccc1)[C@@H]6O	ZINC000095912311	291319299	/nfs/dbraw/zinc/31/92/99/291319299.db2.gz	FOIZZXKAYVIZQC-GRPOQJKGSA-N	0	3	449.547	1.744	1	30	biogenic,in-vitro	IDEFHN
C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027102882	563039704	/nfs/dbraw/zinc/03/97/04/563039704.db2.gz	JRTNRTZKJHSBIW-OXQOHEQNSA-N	0	3	449.511	1.776	1	30		IDEFHN
CCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2	ZINC000040409142	563101495	/nfs/dbraw/zinc/10/14/95/563101495.db2.gz	HYPUHSGNLALOQK-HIXSDJFHSA-N	0	3	443.548	1.864	1	30		IDEFHN
C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(N3CC[NH2+]CC3)cc(O)c2C(=O)O[C@H]1C	ZINC000049114756	563138693	/nfs/dbraw/zinc/13/86/93/563138693.db2.gz	BIVFOFJBHNICBI-QLELARBRSA-N	0	3	430.501	1.247	1	30		IDEFHN
C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(N3CC[NH2+]CC3)cc(O)c2C(=O)O[C@H]1C	ZINC000049114756	563138694	/nfs/dbraw/zinc/13/86/94/563138694.db2.gz	BIVFOFJBHNICBI-QLELARBRSA-N	0	3	430.501	1.247	1	30		IDEFHN
Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(C(C)(C)C)nn21	ZINC000073199450	563170238	/nfs/dbraw/zinc/17/02/38/563170238.db2.gz	ONEZBKYGJZWXCN-INIZCTEOSA-N	0	3	439.564	1.948	1	30		IDEFHN
CCc1c2c(nc3cnc(C#CCN)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	ZINC000013740835	563003143	/nfs/dbraw/zinc/00/31/43/563003143.db2.gz	ZYJYFNOPNQCWNY-DEOSSOPVSA-N	0	3	430.464	1.347	1	30		IDEFHN
CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C(=O)N[O-])cc1	ZINC000029038013	563071698	/nfs/dbraw/zinc/07/16/98/563071698.db2.gz	XUGIQJJECDDGBH-DOTOQJQBSA-N	0	3	425.514	1.630	1	30		IDEFHN
CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O	ZINC000029055810	563073358	/nfs/dbraw/zinc/07/33/58/563073358.db2.gz	NDEOTZXSBKCQLS-RMTZWNOUSA-N	0	3	433.552	1.677	1	30	in-vitro	IDEFHN
COc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2	ZINC000040901241	563111027	/nfs/dbraw/zinc/11/10/27/563111027.db2.gz	BCCHQHOOYJQSLX-FCDQGJHFSA-N	0	3	429.521	1.474	1	30		IDEFHN
C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027102886	563039664	/nfs/dbraw/zinc/03/96/64/563039664.db2.gz	JRTNRTZKJHSBIW-OXJNMPFZSA-N	0	3	449.511	1.776	1	30		IDEFHN
C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccccc2C#N)cc1	ZINC000027102890	563039671	/nfs/dbraw/zinc/03/96/71/563039671.db2.gz	JRTNRTZKJHSBIW-UZLBHIALSA-N	0	3	449.511	1.776	1	30		IDEFHN
C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccccc2C#N)cc1	ZINC000027102894	563039685	/nfs/dbraw/zinc/03/96/85/563039685.db2.gz	JRTNRTZKJHSBIW-JXFKEZNVSA-N	0	3	449.511	1.776	1	30		IDEFHN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccncc4)CC3)CC2)cc1	ZINC000027553599	563043540	/nfs/dbraw/zinc/04/35/40/563043540.db2.gz	RJLTZDMTABCJHV-UHFFFAOYSA-N	0	3	439.541	1.703	1	30		IDEFHN
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1cnc(Br)cn1	ZINC000084617586	563174431	/nfs/dbraw/zinc/17/44/31/563174431.db2.gz	OWLRIBBEFTWDIB-ZDUSSCGKSA-N	0	3	435.282	1.262	1	30		IDEFHN
COC(=O)[C@H](CC(C)C)NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1	ZINC000013490183	562990163	/nfs/dbraw/zinc/99/01/63/562990163.db2.gz	QMCCVNYWKLFKCQ-ROUUACIJSA-N	0	3	435.590	1.508	1	30		IDEFHN
CC(C)C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	ZINC000072106565	563163040	/nfs/dbraw/zinc/16/30/40/563163040.db2.gz	NBGWGRQEAYHRTC-GJZGRUSLSA-N	0	3	446.639	1.319	1	30		IDEFHN
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1[C@@H](O)CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132	ZINC000070454821	291323037	/nfs/dbraw/zinc/32/30/37/291323037.db2.gz	ZNAQDRGQMUIKMM-HSHQEBPHSA-N	0	3	431.485	1.411	1	30	biogenic,in-vitro	IDEFHN
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1/C=N\OCCN	ZINC000038155708	563096770	/nfs/dbraw/zinc/09/67/70/563096770.db2.gz	IBTISPLPBBHVSU-TYSFLOMESA-N	0	3	434.452	1.389	1	30		IDEFHN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)N[O-])C2CC[NH2+]CC2)cc1	ZINC000028003763	563049397	/nfs/dbraw/zinc/04/93/97/563049397.db2.gz	VCYINWSCVBPDFN-HXUWFJFHSA-N	0	3	433.530	1.760	1	30		IDEFHN
COC(=S)NC[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1	ZINC000040565664	563104891	/nfs/dbraw/zinc/10/48/91/563104891.db2.gz	LXUNRNSKMYGRHP-ZDUSSCGKSA-N	0	3	440.501	1.161	1	30		IDEFHN
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@H](NCC1CC1)C(=O)NO	ZINC000052957190	563140922	/nfs/dbraw/zinc/14/09/22/563140922.db2.gz	UACUZULRKJKTHE-CZYKHXBRSA-N	0	3	439.512	1.199	1	30	in-vitro	IDEFHN
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH2+])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053074420	563141041	/nfs/dbraw/zinc/14/10/41/563141041.db2.gz	HAVDJBAPXOBCGN-SKVLZSBVSA-N	0	3	425.445	1.320	1	30		IDEFHN
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1	ZINC000013679155	563000776	/nfs/dbraw/zinc/00/07/76/563000776.db2.gz	JYDWWAAZBXIGRQ-INIZCTEOSA-N	0	3	426.546	1.439	1	30		IDEFHN
CO[C@]12[C@H]3N[C@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH2+])C=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000038150260	563096609	/nfs/dbraw/zinc/09/66/09/563096609.db2.gz	HAVDJBAPXOBCGN-YDBSYXHISA-N	0	3	425.445	1.320	1	30		IDEFHN