smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccccc1O[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)C(C)C	ZINC000217139327	484144208	/nfs/dbraw/zinc/14/42/08/484144208.db2.gz	TZTSPPQATGAOFH-ZDUSSCGKSA-N	0	2	304.350	1.126	50	70		DDIALN
COc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3OCC[C@H]23)cc1Cl	ZINC000217192167	201511410	/nfs/dbraw/zinc/51/14/10/201511410.db2.gz	LKYOKAQTRIFNSC-XWIASGKRSA-N	0	2	317.794	1.804	50	70		DDIALN
Cc1noc2ncnc(N3CCCn4nc([C@@H](C)O)cc4C3)c12	ZINC000217172904	201512278	/nfs/dbraw/zinc/51/22/78/201512278.db2.gz	GZQAGDHNUVIHPC-SNVBAGLBSA-N	0	2	314.349	1.586	50	70		DDIALN
COc1ccc([C@@H]([NH3+])CC(=O)NCc2[nH]cc[nH+]2)cc1OC	ZINC000218697973	407521691	/nfs/dbraw/zinc/52/16/91/407521691.db2.gz	RPQQVGMRKMHEFV-NSHDSACASA-N	0	2	304.350	1.133	50	70		DDIALN
C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1n[nH]c(=O)[nH]1	ZINC000217174128	484144032	/nfs/dbraw/zinc/14/40/32/484144032.db2.gz	HYYHYWCMXWTWOI-SNVBAGLBSA-N	0	2	313.361	1.779	50	70		DDIALN
Cc1ccccc1O[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)C(C)C	ZINC000217139315	201511882	/nfs/dbraw/zinc/51/18/82/201511882.db2.gz	TZTSPPQATGAOFH-CYBMUJFWSA-N	0	2	304.350	1.126	50	70		DDIALN
CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1ccccc1F)C2	ZINC000217208972	201512482	/nfs/dbraw/zinc/51/24/82/201512482.db2.gz	SLRFIYIKSGOGFX-KGLIPLIRSA-N	0	2	304.365	1.838	50	70		DDIALN
O=C(CSC12CC3CC(CC(C3)C1)C2)NCc1n[nH]c(=O)[nH]1	ZINC000217596549	303637054	/nfs/dbraw/zinc/63/70/54/303637054.db2.gz	MJHWIDVXQALQBN-UHFFFAOYSA-N	0	2	322.434	1.416	50	70		DDIALN
CCOCCOc1ccccc1C(=O)NCc1nnc(C)o1	ZINC000217174298	201512631	/nfs/dbraw/zinc/51/26/31/201512631.db2.gz	JJKZRRHUTXVTHB-UHFFFAOYSA-N	0	2	305.334	1.723	50	70		DDIALN
O=C(CN1CCOCC1)N1CCOc2ccc(Cl)cc2C1	ZINC000217191790	201511672	/nfs/dbraw/zinc/51/16/72/201511672.db2.gz	KASWYBMJDFDEHF-UHFFFAOYSA-N	0	2	310.781	1.393	50	70		DDIALN
Cc1noc2ncnc(N3CCCn4nc([C@H](C)O)cc4C3)c12	ZINC000217172913	201511603	/nfs/dbraw/zinc/51/16/03/201511603.db2.gz	GZQAGDHNUVIHPC-JTQLQIEISA-N	0	2	314.349	1.586	50	70		DDIALN
CC(C)c1cc(C(=O)NCc2n[nH]c(=O)[nH]2)c(O)c(C(C)C)c1	ZINC000217360622	407502380	/nfs/dbraw/zinc/50/23/80/407502380.db2.gz	GHHPXWHUSOGDQM-UHFFFAOYSA-N	0	2	318.377	1.980	50	70		DDIALN
COc1ccccc1OC(C)(C)C(=O)N[C@H](C)c1n[nH]c(=O)[nH]1	ZINC000217789703	407506811	/nfs/dbraw/zinc/50/68/11/407506811.db2.gz	PJTATPNWLJSWFW-SECBINFHSA-N	0	2	320.349	1.141	50	70		DDIALN
O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccnc1	ZINC000218240707	407514751	/nfs/dbraw/zinc/51/47/51/407514751.db2.gz	UUISUQDISXATBF-UHFFFAOYSA-N	0	2	322.390	1.506	50	70		DDIALN
CC(C)n1cnc(S(=O)(=O)Nc2ccn3nccc3c2)c1	ZINC000217962555	484146850	/nfs/dbraw/zinc/14/68/50/484146850.db2.gz	ZSWUIDNCEYBVDL-UHFFFAOYSA-N	0	2	305.363	1.913	50	70		DDIALN
CN(C)[C@@H](C(=O)N(C)Cc1cnccn1)c1ccccc1F	ZINC000217164992	201512308	/nfs/dbraw/zinc/51/23/08/201512308.db2.gz	WVLMEESBNUDGFQ-OAHLLOKOSA-N	0	2	302.353	1.877	50	70		DDIALN
C[NH+](C)Cc1csc(C[N@@H+]2CCCn3nc(CO)cc3C2)c1	ZINC000217751296	407506867	/nfs/dbraw/zinc/50/68/67/407506867.db2.gz	WCHREXJTEYYIKH-UHFFFAOYSA-N	0	2	320.462	1.904	50	70		DDIALN
COc1ccccc1OC(C)(C)C(=O)N[C@@H](C)c1n[nH]c(=O)[nH]1	ZINC000217789615	407506963	/nfs/dbraw/zinc/50/69/63/407506963.db2.gz	PJTATPNWLJSWFW-VIFPVBQESA-N	0	2	320.349	1.141	50	70		DDIALN
COc1cc(C(=O)N2CCCn3nc([C@H](C)O)cc3C2)ccn1	ZINC000217199468	201512281	/nfs/dbraw/zinc/51/22/81/201512281.db2.gz	ZXWKEIJAOMRYGV-NSHDSACASA-N	0	2	316.361	1.386	50	70		DDIALN
Cc1ccccc1OC[C@H](O)C(=O)NCCc1cccnc1	ZINC000217168065	201511941	/nfs/dbraw/zinc/51/19/41/201511941.db2.gz	QZJIHKAQENMVNO-HNNXBMFYSA-N	0	2	300.358	1.489	50	70		DDIALN
CCCNC(=O)N1CCn2nc([C@H](O)c3ccccc3)cc2C1	ZINC000217179505	201512359	/nfs/dbraw/zinc/51/23/59/201512359.db2.gz	NEGQZERPNFHMEU-MRXNPFEDSA-N	0	2	314.389	1.900	50	70		DDIALN
C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1n[nH]c(=O)[nH]1	ZINC000217174140	484144295	/nfs/dbraw/zinc/14/42/95/484144295.db2.gz	HYYHYWCMXWTWOI-JTQLQIEISA-N	0	2	313.361	1.779	50	70		DDIALN
COc1ccc(C[N@H+]2CCN3CC[NH+](C)C[C@@H]3C2)cc1OC	ZINC000217383041	407500762	/nfs/dbraw/zinc/50/07/62/407500762.db2.gz	NHRONYHMTYHFFU-OAHLLOKOSA-N	0	2	305.422	1.135	50	70		DDIALN
Cc1cc(S(=O)(=O)NC(=O)/C=C/c2ccncn2)c(C)o1	ZINC000159641133	186132658	/nfs/dbraw/zinc/13/26/58/186132658.db2.gz	OBBZHFUCONRRSM-ONEGZZNKSA-N	0	2	307.331	1.205	50	70		DDIALN
O=C(c1cnco1)N1CCn2nc([C@H](O)c3ccccc3)cc2C1	ZINC000217183169	201511849	/nfs/dbraw/zinc/51/18/49/201511849.db2.gz	HFFJLWJGINVLSY-MRXNPFEDSA-N	0	2	324.340	1.609	50	70		DDIALN
COc1cc(C(=O)N2CCCn3nc([C@@H](C)O)cc3C2)ccn1	ZINC000217199461	201512070	/nfs/dbraw/zinc/51/20/70/201512070.db2.gz	ZXWKEIJAOMRYGV-LLVKDONJSA-N	0	2	316.361	1.386	50	70		DDIALN
COc1ccc([C@H]([NH3+])CC(=O)NCc2[nH]cc[nH+]2)cc1OC	ZINC000218698057	407522645	/nfs/dbraw/zinc/52/26/45/407522645.db2.gz	RPQQVGMRKMHEFV-LLVKDONJSA-N	0	2	304.350	1.133	50	70		DDIALN
CC(C)c1nc(CN(C)C(=O)c2nnc3n2CCCCC3)no1	ZINC000217177256	201512479	/nfs/dbraw/zinc/51/24/79/201512479.db2.gz	YYUPDLMTDACEPZ-UHFFFAOYSA-N	0	2	318.381	1.783	50	70		DDIALN
O=C(CCn1cnc2ccccc21)NCc1cnc2cnccn12	ZINC000217210265	201511132	/nfs/dbraw/zinc/51/11/32/201511132.db2.gz	GUZIKNVVRJAIOL-UHFFFAOYSA-N	0	2	320.356	1.786	50	70		DDIALN
Cc1nc(=O)[nH]c(C)c1CCC(=O)N(C)CCc1cnn(C)c1	ZINC000217184448	201511562	/nfs/dbraw/zinc/51/15/62/201511562.db2.gz	FFKMPMVWDGDZQM-UHFFFAOYSA-N	0	2	317.393	1.166	50	70		DDIALN