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@H](N)C(=O)Nc1nc(-c2ccc(Br)cc2)c(-c2ccccc2)s1	ZINC000014951966	581095743	/nfs/dbraw/zinc/09/57/43/581095743.db2.gz	LETBSEIOGAQYDW-NSHDSACASA-N	0	3	402.317	4.525	1	0		HJAFHN
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3CN2C1)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](O)C5	ZINC000085510814	291278352	/nfs/dbraw/zinc/27/83/52/291278352.db2.gz	GPOVTJUXVPPEKR-GNQIZWBHSA-N	0	3	413.646	4.627	1	0	biogenic,in-vitro	HJAFHN
CCN(CCCC[C@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC	ZINC000003782787	581095481	/nfs/dbraw/zinc/09/54/81/581095481.db2.gz	INXRDTYXVGUGFN-SFHVURJKSA-N	0	3	411.542	4.760	1	0		HJAFHN
C[C@H]1[C@H]2CC[C@H](C)CN2C[C@H]2[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]12	ZINC000070454877	291278765	/nfs/dbraw/zinc/27/87/65/291278765.db2.gz	NEMWYOKGHGSVSC-XIPLRHLMSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
COc1cccc2cc(C)c([C@H]3C(OC)=CC4=C([C@@H](C)[N@H+](C)[C@@H](C)C4)[C@@H]3OC)c([O-])c21	ZINC000095486020	291275774	/nfs/dbraw/zinc/27/57/74/291275774.db2.gz	DUKVIMHGBJECIJ-MLDPQTPCSA-N	0	3	423.553	4.914	1	0	biogenic,in-vitro	HJAFHN
COc1cccc2cc(C)c([C@H]3C(OC)=CC4=C([C@@H](C)[N@@H+](C)[C@@H](C)C4)[C@@H]3OC)c([O-])c21	ZINC000095486020	291275776	/nfs/dbraw/zinc/27/57/76/291275776.db2.gz	DUKVIMHGBJECIJ-MLDPQTPCSA-N	0	3	423.553	4.914	1	0	biogenic,in-vitro	HJAFHN
C[C@@H]1[C@@H]2CC[C@H]3[C@H](C[C@H]4[C@H]3C[C@@H](O)[C@H]3C[C@H](O)CC[C@]43C)[C@H]2CN2C[C@@H](C)CC[C@@H]12	ZINC000070454567	291278824	/nfs/dbraw/zinc/27/88/24/291278824.db2.gz	NEMWYOKGHGSVSC-CSDQFWCFSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H]4[C@@H]3CN2C1	ZINC000095919066	291278695	/nfs/dbraw/zinc/27/86/95/291278695.db2.gz	NEMWYOKGHGSVSC-QAPPEQSLSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
O=C(NCCCN1CCc2ccccc2C1)C1=Cc2sc3c(c2CS1)CCCC3	ZINC000020557554	527674227	/nfs/dbraw/zinc/67/42/27/527674227.db2.gz	MOKSOYQJIRHAJC-UHFFFAOYSA-N	0	3	424.635	4.779	1	0		HJAFHN
Cc1cccc(Cl)c1Nc1nc2ccc(N3CCCN(C)CC3)cc2n2cncc12	ZINC000013860331	581091987	/nfs/dbraw/zinc/09/19/87/581091987.db2.gz	HIEYQVDWMVWKRZ-UHFFFAOYSA-N	0	3	420.948	4.730	1	0		HJAFHN
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1	ZINC000028953438	581095796	/nfs/dbraw/zinc/09/57/96/581095796.db2.gz	BXOAWISKNWMSMA-DEOSSOPVSA-N	0	3	411.496	4.544	1	0		HJAFHN
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1	ZINC000003834197	581093002	/nfs/dbraw/zinc/09/30/02/581093002.db2.gz	VOYMOBPSYVKQGF-UHFFFAOYSA-N	0	3	404.539	4.990	1	0	in-vivo	HJAFHN
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1CCCC1)c1ccccc1	ZINC000028953440	581095854	/nfs/dbraw/zinc/09/58/54/581095854.db2.gz	BXOAWISKNWMSMA-XMMPIXPASA-N	0	3	411.496	4.544	1	0		HJAFHN
C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3CN2C1	ZINC000095910848	291278326	/nfs/dbraw/zinc/27/83/26/291278326.db2.gz	NEMWYOKGHGSVSC-RJMALNNFSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
N=C(N)c1cc2c(cccc2O[C@H](C(=O)NCc2ccccc2)c2ccccc2)s1	ZINC000045367114	581096638	/nfs/dbraw/zinc/09/66/38/581096638.db2.gz	RPMUVLQJQRPMOJ-QFIPXVFZSA-N	0	3	415.518	4.622	1	0		HJAFHN
C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@H]3CN2C1	ZINC000095914286	291278380	/nfs/dbraw/zinc/27/83/80/291278380.db2.gz	NEMWYOKGHGSVSC-RDSFTFDRSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1	ZINC000038346899	581098993	/nfs/dbraw/zinc/09/89/93/581098993.db2.gz	GIYCUMSDCASBAI-UHFFFAOYSA-N	0	3	421.566	4.718	1	0		HJAFHN
COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cncn12	ZINC000013582009	581097486	/nfs/dbraw/zinc/09/74/86/581097486.db2.gz	XZWDOPOZRGQDBO-UHFFFAOYSA-N	0	3	424.936	4.570	1	0		HJAFHN
COc1cccc(N2CCN(CCCC(=O)Nc3ccc(Cl)cc3Cl)CC2)c1	ZINC000028647008	537123171	/nfs/dbraw/zinc/12/31/71/537123171.db2.gz	NNXFXBWZSUTGEA-UHFFFAOYSA-N	0	3	422.356	4.543	1	0		HJAFHN
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3CN2C1	ZINC000095911526	291278836	/nfs/dbraw/zinc/27/88/36/291278836.db2.gz	NEMWYOKGHGSVSC-ROVNOPEASA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
CCN(CCCC[C@@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC	ZINC000001551807	581095444	/nfs/dbraw/zinc/09/54/44/581095444.db2.gz	INXRDTYXVGUGFN-GOSISDBHSA-N	0	3	411.542	4.760	1	0		HJAFHN
N=C(N)c1cc2c(cccc2O[C@@H](C(=O)NCc2ccccc2)c2ccccc2)s1	ZINC000045367110	581096701	/nfs/dbraw/zinc/09/67/01/581096701.db2.gz	RPMUVLQJQRPMOJ-JOCHJYFZSA-N	0	3	415.518	4.622	1	0		HJAFHN
C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3CN2C1	ZINC000095911928	291278398	/nfs/dbraw/zinc/27/83/98/291278398.db2.gz	NEMWYOKGHGSVSC-UQTPLYSFSA-N	0	3	415.662	4.563	1	0	biogenic,in-vitro	HJAFHN
CCN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc43)cc2)CC1	ZINC000003056484	535748648	/nfs/dbraw/zinc/74/86/48/535748648.db2.gz	PIAUSIUHHGHFFH-UHFFFAOYSA-N	0	3	411.347	4.883	1	0		HJAFHN
O=c1[nH]c(C2=C[C@@H](N3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12	ZINC000028954707	581101193	/nfs/dbraw/zinc/10/11/93/581101193.db2.gz	JEGFQXAJZIUNBP-IBGZPJMESA-N	0	3	403.913	4.912	1	0		HJAFHN