smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC)cc1[N+](=O)[O-])C2=NO	ZINC000006878878	554560467	/nfs/dbraw/zinc/56/04/67/554560467.db2.gz	YBILDTHFAQJWBV-UHFFFAOYSA-N	0	1	471.429	0.526	50	30		JCEAMN
Nc1ncnc2c1nc(NN=Cc1ccc(OC(=O)c3ccco3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636783	527574857	/nfs/dbraw/zinc/57/48/57/527574857.db2.gz	RCZVONGVPOGWCT-XDLCRJKDSA-N	0	1	495.452	0.278	50	30		JCEAMN
COCCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008818018	554701481	/nfs/dbraw/zinc/70/14/81/554701481.db2.gz	AFXRCIZOTYRZNO-UFWORHAWSA-N	0	1	467.280	0.992	50	30		JCEAMN
Nc1ncnc2c1nc(NN=Cc1ccc(Br)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008818417	554702377	/nfs/dbraw/zinc/70/23/77/554702377.db2.gz	NURMOILNLGAJAV-AMJCTQNPSA-N	0	1	464.280	0.229	50	30	biogenic	JCEAMN
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000008969970	554843535	/nfs/dbraw/zinc/84/35/35/554843535.db2.gz	QOLPBFNYCIQHLN-QIPRVMPFSA-N	0	1	491.504	0.896	50	30		JCEAMN
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009233090	518839865	/nfs/dbraw/zinc/83/98/65/518839865.db2.gz	QOLPBFNYCIQHLN-FXFXYLOPSA-N	0	1	491.504	0.896	50	30		JCEAMN
COc1cc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc(Br)c1O	ZINC000009281341	521996832	/nfs/dbraw/zinc/99/68/32/521996832.db2.gz	BAPFPISIDAZNIT-CNHKJKLMSA-N	0	1	453.253	0.338	50	30		JCEAMN
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Br)c1O	ZINC000009310651	520642149	/nfs/dbraw/zinc/64/21/49/520642149.db2.gz	IFKNESWFOSBEPB-AWQFTUOYSA-N	0	1	481.307	0.739	50	30		JCEAMN
Cn1c2nc(NN=Cc3cc4c(cc3Br)OCO4)n(CCO)c2c(=O)n(C)c1=O	ZINC000009428371	527120375	/nfs/dbraw/zinc/12/03/75/527120375.db2.gz	FNJNRECXPVRMIX-FBCYGCLPSA-N	0	1	465.264	0.363	50	30		JCEAMN
COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009444435	524968370	/nfs/dbraw/zinc/96/83/70/524968370.db2.gz	HMPNPVUXCQLWQQ-YEEYNWEUSA-N	0	1	479.497	0.723	50	30		JCEAMN
COc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009444437	524973022	/nfs/dbraw/zinc/97/30/22/524973022.db2.gz	HMPNPVUXCQLWQQ-KWJLSGNOSA-N	0	1	479.497	0.723	50	30		JCEAMN
Cc1cc(=O)[nH]c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C#N	ZINC000009594117	194792885	/nfs/dbraw/zinc/79/28/85/194792885.db2.gz	XWIDSYKRTKDPOK-UHFFFAOYSA-N	0	1	452.496	0.791	50	30		JCEAMN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)c1	ZINC000012507982	527322685	/nfs/dbraw/zinc/32/26/85/527322685.db2.gz	KKIBQTUFVDJULQ-UHFFFAOYSA-N	0	1	458.543	0.605	50	30		JCEAMN
Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	ZINC000012585918	556083321	/nfs/dbraw/zinc/08/33/21/556083321.db2.gz	QCQCVEANHHTSGG-UHFFFAOYSA-N	0	1	462.553	0.984	50	30		JCEAMN
CC(=[NH+][N-]c1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000013549175	555490792	/nfs/dbraw/zinc/49/07/92/555490792.db2.gz	IKGJGIGNVBFGAX-RWPZCVJISA-N	0	1	480.537	0.430	50	30		JCEAMN
COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000017148735	556226681	/nfs/dbraw/zinc/22/66/81/556226681.db2.gz	GRFGGNPMGJMPKR-YEEYNWEUSA-N	0	1	479.497	0.723	50	30		JCEAMN
COc1ccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000017148738	556226790	/nfs/dbraw/zinc/22/67/90/556226790.db2.gz	GRFGGNPMGJMPKR-KWJLSGNOSA-N	0	1	479.497	0.723	50	30		JCEAMN
N#Cc1ccc(CN2CCCN(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	ZINC000021405635	195301023	/nfs/dbraw/zinc/30/10/23/195301023.db2.gz	XJMMFTRAHUDHKY-JOCHJYFZSA-N	0	1	459.616	0.397	50	30		JCEAMN
C[C@@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@@H](C)O1	ZINC000027506494	556282134	/nfs/dbraw/zinc/28/21/34/556282134.db2.gz	MYKJROMTZHDOSO-RTBURBONSA-N	0	1	463.604	0.480	50	30		JCEAMN
C[C@@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1	ZINC000027506499	556282028	/nfs/dbraw/zinc/28/20/28/556282028.db2.gz	MYKJROMTZHDOSO-KDURUIRLSA-N	0	1	463.604	0.480	50	30		JCEAMN
C[C@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1	ZINC000027506510	556282065	/nfs/dbraw/zinc/28/20/65/556282065.db2.gz	MYKJROMTZHDOSO-OALUTQOASA-N	0	1	463.604	0.480	50	30		JCEAMN
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)c1=O	ZINC000031751583	519165724	/nfs/dbraw/zinc/16/57/24/519165724.db2.gz	ILXRHOIBLDPRJE-LJQANCHMSA-N	0	1	497.508	0.424	50	30		JCEAMN
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2)c1=O	ZINC000031751587	556402659	/nfs/dbraw/zinc/40/26/59/556402659.db2.gz	ILXRHOIBLDPRJE-IBGZPJMESA-N	0	1	497.508	0.424	50	30		JCEAMN
COc1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc([N+](=O)[O-])c1O	ZINC000035979740	521996428	/nfs/dbraw/zinc/99/64/28/521996428.db2.gz	CNRWNQOVMIYVRG-UDWIEESQSA-N	0	1	460.451	0.613	50	30		JCEAMN
COc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000036237481	522972946	/nfs/dbraw/zinc/97/29/46/522972946.db2.gz	VCEACVHPCWFONL-UDWIEESQSA-N	0	1	460.451	0.613	50	30		JCEAMN
COCCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000036640497	522069221	/nfs/dbraw/zinc/06/92/21/522069221.db2.gz	AFXRCIZOTYRZNO-UWVJOHFNSA-N	0	1	467.280	0.992	50	30		JCEAMN
C=CCOC[C@@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056966679	569593764	/nfs/dbraw/zinc/59/37/64/569593764.db2.gz	VZIIVEMIFBCQOY-SFHVURJKSA-N	0	1	454.531	0.309	50	30		JCEAMN
C=CCOC[C@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056966680	569593835	/nfs/dbraw/zinc/59/38/35/569593835.db2.gz	VZIIVEMIFBCQOY-GOSISDBHSA-N	0	1	454.531	0.309	50	30		JCEAMN
C=CCOC[C@@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000170624477	569873352	/nfs/dbraw/zinc/87/33/52/569873352.db2.gz	UNKXPJKZBWQGLV-IBGZPJMESA-N	0	1	468.558	0.319	50	30		JCEAMN
C=CCOC[C@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000170624478	569873318	/nfs/dbraw/zinc/87/33/18/569873318.db2.gz	UNKXPJKZBWQGLV-LJQANCHMSA-N	0	1	468.558	0.319	50	30		JCEAMN
N#Cc1ccc(CN2CCCN(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	ZINC000247692742	570068865	/nfs/dbraw/zinc/06/88/65/570068865.db2.gz	XJMMFTRAHUDHKY-QFIPXVFZSA-N	0	1	459.616	0.397	50	30		JCEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cc(=O)n(C)c(=O)n3C)C1=O)O2	ZINC000253397942	570096134	/nfs/dbraw/zinc/09/61/34/570096134.db2.gz	BTSGTGJSSKMDBQ-JHSVMATKSA-N	0	1	495.488	0.756	50	30	biogenic	JCEAMN
COCCNC(=O)CNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253403362	570096803	/nfs/dbraw/zinc/09/68/03/570096803.db2.gz	HCRLEQVWZMVKCR-LJJIPZOBSA-N	0	1	458.467	0.921	50	30	biogenic	JCEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS(N)(=O)=O)C1=O)O2	ZINC000253405277	570097033	/nfs/dbraw/zinc/09/70/33/570097033.db2.gz	IEUQVYQEWZSJNI-SQSZOCELSA-N	0	1	450.469	0.447	50	30	biogenic	JCEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNC(=O)c3nc(N)n[nH]3)C1=O)O2	ZINC000253409563	570097421	/nfs/dbraw/zinc/09/74/21/570097421.db2.gz	MAPPLUJYMIEPLE-XLIBHFEYSA-N	0	1	496.480	0.289	50	30	biogenic	JCEAMN
CC(C)[C@H]1NC(=O)CCNc2cc(nc(NCc3cc(C4CC4)[nH]n3)n2)CCNC(=O)[C@H](C)NC1=O	ZINC000952856390	1068224919	/nfs/dbraw/zinc/22/49/19/1068224919.db2.gz	BKIZOYNPPGTMLD-LHSJRXKWSA-N	0	1	497.604	0.174	50	30		JCEAMN