smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)S(=O)(=O)c1ccc(NNC(C)=CC(=O)Nc2ccccc2)c([N+](=O)[O-])c1	ZINC000012562094	520798414	/nfs/dbraw/zinc/79/84/14/520798414.db2.gz	LLDJOUSQCZZDRT-PXLXIMEGSA-N	0	0	447.517	3.442	10	30		IGEERN
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccccc1	ZINC000100426299	523805437	/nfs/dbraw/zinc/80/54/37/523805437.db2.gz	XBKJPCKNPNZOTI-MAVBTGMRSA-N	0	0	425.510	3.496	10	30		IGEERN
Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@@H]3C2=O)c1	ZINC000100393489	557259595	/nfs/dbraw/zinc/25/95/95/557259595.db2.gz	CASMQBRWXVWRAC-KCZVDYSFSA-N	0	0	449.466	3.173	10	30		IGEERN
Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@H]3C2=O)c1	ZINC000100393487	557259642	/nfs/dbraw/zinc/25/96/42/557259642.db2.gz	CASMQBRWXVWRAC-TUNNFDKTSA-N	0	0	449.466	3.173	10	30		IGEERN
C#CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCC)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000034928272	518283643	/nfs/dbraw/zinc/28/36/43/518283643.db2.gz	RFBMODLUFQENRW-YADHBBJMSA-N	0	0	436.508	3.153	10	30		IGEERN
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000106383181	520001415	/nfs/dbraw/zinc/00/14/15/520001415.db2.gz	WKLPLHUPPYUENY-QWQGWLCTSA-N	0	0	445.641	3.428	10	30		IGEERN
O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000012524533	527661635	/nfs/dbraw/zinc/66/16/35/527661635.db2.gz	LIZGPZYSTJMLLZ-RWEWTDSWSA-N	0	0	443.463	3.316	10	30		IGEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000019635765	556835027	/nfs/dbraw/zinc/83/50/27/556835027.db2.gz	SPZWUCJBIAZJLF-OYYNGEPBSA-N	0	0	442.468	3.079	10	30		IGEERN
CC(C)(CC1Cc2ccccc2C1)[NH2+]C[C@@H](O)COc1cc(CCC(=O)[O-])ccc1C#N	ZINC000049035321	563136234	/nfs/dbraw/zinc/13/62/34/563136234.db2.gz	NJBFJCJKWWIKRD-HSZRJFAPSA-N	0	0	436.552	3.488	10	30	in-vivo	IGEERN
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(C5CCCC5)n4)CO[C@H]23)c1	ZINC000005434005	291360955	/nfs/dbraw/zinc/36/09/55/291360955.db2.gz	SWRCHSGKIPESMC-DOIPELPJSA-N	0	0	435.484	3.201	10	30		IGEERN
C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)COCc1ccccc1	ZINC000035767045	518745789	/nfs/dbraw/zinc/74/57/89/518745789.db2.gz	SPWZSMCIQKJDBN-QFIPXVFZSA-N	0	0	426.513	3.019	10	30		IGEERN
CCN(CC)c1ccc(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1	ZINC000009615915	520881635	/nfs/dbraw/zinc/88/16/35/520881635.db2.gz	WMXXFHJPSYGPEI-XQNSMLJCSA-N	0	0	447.557	3.019	10	30		IGEERN
O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000020509072	526793667	/nfs/dbraw/zinc/79/36/67/526793667.db2.gz	ASBRYOAUCWNNRL-UHFFFAOYSA-N	0	0	425.470	3.251	10	30		IGEERN
COc1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O	ZINC000001863680	562925157	/nfs/dbraw/zinc/92/51/57/562925157.db2.gz	POWBSRUMKJEPOH-KQQUZDAGSA-N	0	0	428.437	3.387	10	30		IGEERN
C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1	ZINC000036213877	518927936	/nfs/dbraw/zinc/92/79/36/518927936.db2.gz	QTWFXQGYKUQVNP-HXUWFJFHSA-N	0	0	440.569	3.401	10	30		IGEERN
Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1	ZINC000012366830	525623216	/nfs/dbraw/zinc/62/32/16/525623216.db2.gz	ITSLINPVUWRCFB-IBGZPJMESA-N	0	0	449.525	3.337	10	30		IGEERN
Cc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c(I)c1	ZINC000020357152	525077745	/nfs/dbraw/zinc/07/77/45/525077745.db2.gz	IRLPOYHIWFPCIZ-UHFFFAOYSA-N	0	0	449.277	3.051	10	30		IGEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1c(Cl)nc2ccccn21	ZINC000009120616	527338080	/nfs/dbraw/zinc/33/80/80/527338080.db2.gz	VFJGULBBJCTCLB-UDWIEESQSA-N	0	0	448.892	3.126	10	30		IGEERN
CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1	ZINC000167915141	557848156	/nfs/dbraw/zinc/84/81/56/557848156.db2.gz	LQHDJQIMETZMPH-ZBFHGGJFSA-N	0	0	447.465	3.399	10	30	in-vitro	IGEERN
COC(=O)c1cnc(N=NC(C)c2c(OC)cc(OC)cc2OC)nc1C(F)(F)F	ZINC000020615090	569587108	/nfs/dbraw/zinc/58/71/08/569587108.db2.gz	AHASSVPZZOWLHD-PGGKNCGUSA-N	0	0	428.367	3.144	10	30		IGEERN
C#CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCC)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000034928273	518285874	/nfs/dbraw/zinc/28/58/74/518285874.db2.gz	RFBMODLUFQENRW-FCHUYYIVSA-N	0	0	436.508	3.153	10	30		IGEERN
C=CCOc1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1OC	ZINC000041084296	519012362	/nfs/dbraw/zinc/01/23/62/519012362.db2.gz	BMEHMCURFJULNT-CCABQQEXSA-N	0	0	425.514	3.323	10	30		IGEERN
O=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(/C=N/n2cnnc2)c1	ZINC000020478703	527372875	/nfs/dbraw/zinc/37/28/75/527372875.db2.gz	FGGVPWSRDQXHIW-UFFVCSGVSA-N	0	0	432.234	3.289	10	30		IGEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000009139116	518465216	/nfs/dbraw/zinc/46/52/16/518465216.db2.gz	FOAWRJNWTNRUJE-DEDYPNTBSA-N	0	0	438.893	3.105	10	30		IGEERN
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1	ZINC000057531421	518971791	/nfs/dbraw/zinc/97/17/91/518971791.db2.gz	DNZUWCUYWUNJDX-HXUWFJFHSA-N	0	0	445.475	3.203	10	30		IGEERN
COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1	ZINC000009139050	522831626	/nfs/dbraw/zinc/83/16/26/522831626.db2.gz	ROJCSRSPTAAPQP-HZTCSPLSSA-N	0	0	438.509	3.073	10	30		IGEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1	ZINC000083319132	525623090	/nfs/dbraw/zinc/62/30/90/525623090.db2.gz	DFWVLCJRFGIRAK-HRAATJIYSA-N	0	0	449.479	3.202	10	30		IGEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000044699094	518997740	/nfs/dbraw/zinc/99/77/40/518997740.db2.gz	WZVLJDUAASSUFR-IJEZIDCYSA-N	0	0	439.508	3.118	10	30		IGEERN
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NOC(=O)C(C)(C)C	ZINC000020609176	521254064	/nfs/dbraw/zinc/25/40/64/521254064.db2.gz	LIBCYJOLASDGPL-PMACEKPBSA-N	0	0	445.560	3.267	10	30		IGEERN
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)cc1	ZINC000100280820	522117642	/nfs/dbraw/zinc/11/76/42/522117642.db2.gz	LOSNGPRXYPKGJF-IJCFDHGGSA-N	0	0	427.482	3.072	10	30		IGEERN
NS(=O)(=O)c1ccc(N=NC=C(Br)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000012561830	527314446	/nfs/dbraw/zinc/31/44/46/527314446.db2.gz	QXEBWAJQBSWBSG-DVHDXZMDSA-N	0	0	425.264	3.076	10	30		IGEERN
C=CCN1N=C(SCC(=O)Nc2ccc(C(N)=O)cc2)N=C(Oc2ccccc2)[C@@H]1C	ZINC000057401908	518872154	/nfs/dbraw/zinc/87/21/54/518872154.db2.gz	VIPKGRLGDXBREN-HNNXBMFYSA-N	0	0	437.525	3.096	10	30		IGEERN
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1	ZINC000036418700	525623129	/nfs/dbraw/zinc/62/31/29/525623129.db2.gz	DFWVLCJRFGIRAK-IIBYNOLFSA-N	0	0	449.479	3.202	10	30		IGEERN
CCO[C@@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C	ZINC000118914251	557405212	/nfs/dbraw/zinc/40/52/12/557405212.db2.gz	FKRVBKYCWGVEGZ-DDKINCIGSA-N	0	0	444.568	3.371	10	30	in-vitro	IGEERN
Cc1c(NC(=S)NN=CC=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	ZINC000252631353	569204445	/nfs/dbraw/zinc/20/44/45/569204445.db2.gz	VJYBNRBCZAEGCX-FOZBLGBGSA-N	0	0	436.497	3.378	10	30	aggregator	IGEERN
CC(C)(CC1Cc2ccccc2C1)[NH2+]C[C@H](O)COc1cc(CCC(=O)[O-])ccc1C#N	ZINC000038399386	569209565	/nfs/dbraw/zinc/20/95/65/569209565.db2.gz	NJBFJCJKWWIKRD-QHCPKHFHSA-N	0	0	436.552	3.488	10	30		IGEERN
C#CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1	ZINC000096193512	518295459	/nfs/dbraw/zinc/29/54/59/518295459.db2.gz	RTWUVUAKQTUCSY-UHFFFAOYSA-N	0	0	432.436	3.391	10	30		IGEERN
C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1	ZINC000036213875	518917452	/nfs/dbraw/zinc/91/74/52/518917452.db2.gz	QTWFXQGYKUQVNP-FQEVSTJZSA-N	0	0	440.569	3.401	10	30		IGEERN
CCOc1ccc(N=C2SCCCN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1	ZINC000012921064	520859608	/nfs/dbraw/zinc/85/96/08/520859608.db2.gz	PVJMHLMBEBNKDJ-XTQSDGFTSA-N	0	0	444.557	3.293	10	30		IGEERN
COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ncccc2C)cc(OC)c1	ZINC000082056135	522387010	/nfs/dbraw/zinc/38/70/10/522387010.db2.gz	IKAPNLGFCZTPFS-NRFANRHFSA-N	0	0	426.517	3.137	10	30		IGEERN
CC1(C)CC(=O)C(=CNc2ccc(O)c(NC=C3C(=O)CC(C)(C)CC3=O)n2)C(=O)C1	ZINC000003172038	555893909	/nfs/dbraw/zinc/89/39/09/555893909.db2.gz	NTIZVZPPYPSDPE-UHFFFAOYSA-N	0	0	425.485	3.295	10	30		IGEERN
COc1cc(C=NNc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]2)ccc1O	ZINC000020418152	557014770	/nfs/dbraw/zinc/01/47/70/557014770.db2.gz	OQBBTOYICJYKNY-UFFVCSGVSA-N	0	0	426.502	3.313	10	30		IGEERN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(C(F)(F)F)c1	ZINC000003209550	562932775	/nfs/dbraw/zinc/93/27/75/562932775.db2.gz	WGEIPVLPEMLNKC-HNNXBMFYSA-N	0	0	439.393	3.268	10	30		IGEERN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1cccc(OC)c1	ZINC000020274412	568855727	/nfs/dbraw/zinc/85/57/27/568855727.db2.gz	AKZKDZJAVDEXKU-UHFFFAOYSA-N	0	0	449.540	3.387	10	30		IGEERN
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NOC(=O)C(C)(C)C	ZINC000020609173	521066087	/nfs/dbraw/zinc/06/60/87/521066087.db2.gz	LIBCYJOLASDGPL-WOJBJXKFSA-N	0	0	445.560	3.267	10	30		IGEERN
COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ncccc2C)cc(OC)c1	ZINC000082056134	522386046	/nfs/dbraw/zinc/38/60/46/522386046.db2.gz	IKAPNLGFCZTPFS-OAQYLSRUSA-N	0	0	426.517	3.137	10	30		IGEERN
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)cc1	ZINC000001052199	525514567	/nfs/dbraw/zinc/51/45/67/525514567.db2.gz	WUTDVAHJDNXTLR-HYARGMPZSA-N	0	0	439.449	3.435	10	30		IGEERN
CC(C)(CSc1nncn1/N=C/c1ccco1)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000003227126	562933073	/nfs/dbraw/zinc/93/30/73/562933073.db2.gz	PCOZLRCEWXUMSC-KEBDBYFISA-N	0	0	439.950	3.256	10	30		IGEERN
C#CCOC(=O)/C=C/c1cc(I)c(OCc2cccnc2)c(OC)c1	ZINC000226337576	518293758	/nfs/dbraw/zinc/29/37/58/518293758.db2.gz	QTSLRMUAVPCVSA-VOTSOKGWSA-N	0	0	449.244	3.463	10	30		IGEERN
C=CCNC(=O)[C@@H](C)Sc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)cc(C)c1	ZINC000012774693	518916268	/nfs/dbraw/zinc/91/62/68/518916268.db2.gz	FCKSXDBDOMSTPG-MRXNPFEDSA-N	0	0	433.537	3.433	10	30		IGEERN
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc2c(c1)OCO2	ZINC000083309522	521522800	/nfs/dbraw/zinc/52/28/00/521522800.db2.gz	PHOBIOYGIJRDAP-QCLNCQLRSA-N	0	0	427.482	3.404	10	30		IGEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000059636883	519992833	/nfs/dbraw/zinc/99/28/33/519992833.db2.gz	KEFRSFBGIAUBNZ-CBJLPSGESA-N	0	0	448.641	3.227	10	30		IGEERN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC(OC)OC)c2)ccc1O	ZINC000098091852	521977709	/nfs/dbraw/zinc/97/77/09/521977709.db2.gz	JJATURCWNDKGTJ-MVTUOISNSA-N	0	0	428.437	3.317	10	30		IGEERN
CCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000044405722	563122148	/nfs/dbraw/zinc/12/21/48/563122148.db2.gz	OZRAIUXQMKVTIQ-GOSISDBHSA-O	0	0	426.511	3.261	10	30		IGEERN
C#CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCC)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000034928274	518285418	/nfs/dbraw/zinc/28/54/18/518285418.db2.gz	RFBMODLUFQENRW-VXKWHMMOSA-N	0	0	436.508	3.153	10	30		IGEERN
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000059258136	519971634	/nfs/dbraw/zinc/97/16/34/519971634.db2.gz	LUXUAZKGQZPOBZ-NHMFXNIFSA-N	0	0	444.609	3.367	10	30		IGEERN
N#Cc1c(=O)c2nc(NCCc3c[nH]c4ccccc34)ncc2n2c(=O)c3ccccc3[nH]c12	ZINC000013015028	569307047	/nfs/dbraw/zinc/30/70/47/569307047.db2.gz	CFNLTRQNSZFRDY-UHFFFAOYSA-N	0	0	447.458	3.092	10	30		IGEERN
C=CCN1C(=O)/C(=C\c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S	ZINC000033350052	518830611	/nfs/dbraw/zinc/83/06/11/518830611.db2.gz	DFVYHIPACXALCQ-DTQAZKPQSA-N	0	0	444.582	3.229	10	30		IGEERN
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2ccc(S(N)(=O)=O)cc2)N=C1C	ZINC000096193276	519036021	/nfs/dbraw/zinc/03/60/21/519036021.db2.gz	LZRIFXNHMRSTJN-PDGQHHTCSA-N	0	0	431.901	3.358	10	30		IGEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc2c(c1)OCO2	ZINC000009373114	520786177	/nfs/dbraw/zinc/78/61/77/520786177.db2.gz	JCPNJLWRVMVHTA-DEDYPNTBSA-N	0	0	434.474	3.190	10	30		IGEERN
COc1ccc(OC)c(/N=C2/SCCCN2C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1	ZINC000012868468	524803080	/nfs/dbraw/zinc/80/30/80/524803080.db2.gz	DDTMYDDOKYUTOT-JLAGTDFUSA-N	0	0	435.571	3.111	10	30		IGEERN
CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004214176	562942709	/nfs/dbraw/zinc/94/27/09/562942709.db2.gz	BOFKYYWJAOZDPB-FZNHGJLXSA-N	0	0	444.568	3.299	10	30	in-man	IGEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)s1	ZINC000012574036	518465521	/nfs/dbraw/zinc/46/55/21/518465521.db2.gz	DYNIFAFTRQYVPM-WOJGMQOQSA-N	0	0	444.922	3.167	10	30		IGEERN
C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)COCc1ccccc1	ZINC000035767047	518745942	/nfs/dbraw/zinc/74/59/42/518745942.db2.gz	SPWZSMCIQKJDBN-JOCHJYFZSA-N	0	0	426.513	3.019	10	30		IGEERN
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C53CC3)o2)c([N+](=O)[O-])c1	ZINC000016667425	523127961	/nfs/dbraw/zinc/12/79/61/523127961.db2.gz	GZZOOFZGMZQBOK-DDHDZHABSA-N	0	0	433.420	3.395	10	30		IGEERN
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C53CC3)o2)c([N+](=O)[O-])c1	ZINC000002898273	555860577	/nfs/dbraw/zinc/86/05/77/555860577.db2.gz	GZZOOFZGMZQBOK-RWNGXKJBSA-N	0	0	433.420	3.395	10	30		IGEERN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(C)(C)C)c1C3	ZINC000003993519	562940635	/nfs/dbraw/zinc/94/06/35/562940635.db2.gz	UIVFUQKYVFCEKJ-OPTOVBNMSA-N	0	0	447.491	3.229	10	30	in-man	IGEERN
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)c1	ZINC000005397086	291360820	/nfs/dbraw/zinc/36/08/20/291360820.db2.gz	IHTZHKOGALBSFL-PZJWPPBQSA-N	0	0	425.488	3.412	10	30		IGEERN
CCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	ZINC000044430599	519983397	/nfs/dbraw/zinc/98/33/97/519983397.db2.gz	SMLBNGQUSUEUEO-GSHUGGBRSA-N	0	0	433.553	3.326	10	30	in-vitro	IGEERN
COc1cc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccncc2)cc(OC)c1	ZINC000021152684	522630156	/nfs/dbraw/zinc/63/01/56/522630156.db2.gz	PVAJLEKYVHZORA-UHFFFAOYSA-N	0	0	447.495	3.455	10	30		IGEERN
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N(C)C)cc1	ZINC000020215654	556999508	/nfs/dbraw/zinc/99/95/08/556999508.db2.gz	CUHZQCQULXWCBR-CJLVFECKSA-N	0	0	443.529	3.470	10	30		IGEERN
COc1ccc(C=NNC(=N)c2nonc2N)cc1COc1cc(C)c(Cl)c(C)c1	ZINC000020352305	557009137	/nfs/dbraw/zinc/00/91/37/557009137.db2.gz	AAZPKPIPKNZSGA-PGGKNCGUSA-N	0	0	428.880	3.249	10	30		IGEERN
Cc1c(C)c2c(c(C)c1O[C@@H]1CCCCO1)CC[C@](C)(C(=O)ON1C(=O)CCC1=O)O2	ZINC000100006042	557236884	/nfs/dbraw/zinc/23/68/84/557236884.db2.gz	WDEFWOPTRFWZLM-AUSIDOKSSA-N	0	0	431.485	3.208	10	30		IGEERN
COC1=C(OC)[C@]23COc4c5c(cc(c42)[C@H](OC(C)=O)[C@H](C)[C@H](C)CC3=CC1=O)OCO5	ZINC000013433048	291356324	/nfs/dbraw/zinc/35/63/24/291356324.db2.gz	NYEXLGIZLUIIRN-RRKJVJHVSA-N	0	0	442.464	3.339	10	30	biogenic,in-vitro	IGEERN
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2	ZINC000012455059	518999346	/nfs/dbraw/zinc/99/93/46/518999346.db2.gz	WBWGVFWGZQUEHB-YADHBBJMSA-N	0	0	440.565	3.311	10	30		IGEERN
CCO[C@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C	ZINC000065740869	520469258	/nfs/dbraw/zinc/46/92/58/520469258.db2.gz	FKRVBKYCWGVEGZ-BRDHKOCHSA-N	0	0	444.568	3.371	10	30	in-vitro	IGEERN
O=c1c(C=NNc2ccccc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21	ZINC000013139004	527449895	/nfs/dbraw/zinc/44/98/95/527449895.db2.gz	NUZCQVYXCNJURP-HZHRSRAPSA-N	0	0	440.492	3.267	10	30		IGEERN
CCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000102189739	717145507	/nfs/dbraw/zinc/14/55/07/717145507.db2.gz	OZRAIUXQMKVTIQ-SFHVURJKSA-O	0	0	426.511	3.261	10	30		IGEERN
C#CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCC)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000034928271	518283519	/nfs/dbraw/zinc/28/35/19/518283519.db2.gz	RFBMODLUFQENRW-FGZHOGPDSA-N	0	0	436.508	3.153	10	30		IGEERN
CCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O	ZINC000077301781	519983382	/nfs/dbraw/zinc/98/33/82/519983382.db2.gz	SMLBNGQUSUEUEO-PNLZDCPESA-N	0	0	433.553	3.326	10	30	in-vitro	IGEERN
Oc1ccccc1CN=Nc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1	ZINC000020494529	526370470	/nfs/dbraw/zinc/37/04/70/526370470.db2.gz	NUJNBCRLTULLLY-LPYMAVHISA-N	0	0	425.880	3.257	10	30		IGEERN
NC(=O)COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	ZINC000033880184	526890221	/nfs/dbraw/zinc/89/02/21/526890221.db2.gz	ZNSVGYQTWKGMAU-HIOIKPADSA-N	0	0	437.521	3.334	10	30		IGEERN
O=CCc1c(I)n(S(=O)(=O)c2ccccc2)c2ccccc21	ZINC000038309268	527139851	/nfs/dbraw/zinc/13/98/51/527139851.db2.gz	OJXUZQPEYUTCQQ-UHFFFAOYSA-N	0	0	425.247	3.224	10	30		IGEERN
COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C	ZINC000009661758	562974819	/nfs/dbraw/zinc/97/48/19/562974819.db2.gz	VBFFJWNXNVBUCF-UFFVCSGVSA-N	0	0	446.305	3.247	10	30		IGEERN
COC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000038194911	522739724	/nfs/dbraw/zinc/73/97/24/522739724.db2.gz	VCWHAXRRYTVDPE-XLNRJJMWSA-N	0	0	442.457	3.090	10	30		IGEERN
COCCN=C1Nc2ccccc2N[C@]12CCCN(S(=O)(=O)c1cccc(Cl)c1)C2	ZINC000096309653	522828681	/nfs/dbraw/zinc/82/86/81/522828681.db2.gz	ZNXDVAGGLFSASR-NRFANRHFSA-N	0	0	448.976	3.446	10	30		IGEERN
COc1ccc(OC)c(/N=C2/SCCCN2C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1	ZINC000012868482	524802103	/nfs/dbraw/zinc/80/21/03/524802103.db2.gz	DDTMYDDOKYUTOT-QPUDZLQSSA-N	0	0	435.571	3.111	10	30		IGEERN
Cc1c(NC(=S)NN=CC=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	ZINC000252631354	569204417	/nfs/dbraw/zinc/20/44/17/569204417.db2.gz	VJYBNRBCZAEGCX-MYDKQXEUSA-N	0	0	436.497	3.378	10	30		IGEERN
Oc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(Br)c2)cc1O	ZINC000020073598	569333730	/nfs/dbraw/zinc/33/37/30/569333730.db2.gz	VDCUYHCYJUWJOO-UFWORHAWSA-N	0	0	442.233	3.376	10	30		IGEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000043080391	519967737	/nfs/dbraw/zinc/96/77/37/519967737.db2.gz	WERKSKAQRVDLDW-MGMRWDBRSA-N	0	0	446.625	3.003	10	30		IGEERN
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NOC(=O)C(C)(C)C	ZINC000020609174	521254461	/nfs/dbraw/zinc/25/44/61/521254461.db2.gz	LIBCYJOLASDGPL-UXHICEINSA-N	0	0	445.560	3.267	10	30		IGEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000044699096	518998015	/nfs/dbraw/zinc/99/80/15/518998015.db2.gz	WZVLJDUAASSUFR-CRNSPECLSA-N	0	0	439.508	3.118	10	30	in-vitro	IGEERN
C=CCc1ccccc1OCc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1	ZINC000027984010	519146443	/nfs/dbraw/zinc/14/64/43/519146443.db2.gz	XKQHRLSXUJUNTB-UHFFFAOYSA-N	0	0	426.494	3.165	10	30		IGEERN
C#CCOc1c(Br)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC	ZINC000096193449	518315472	/nfs/dbraw/zinc/31/54/72/518315472.db2.gz	OVMCIGNSLICJMO-UHFFFAOYSA-N	0	0	447.289	3.124	10	30		IGEERN
C=CCN1N=C(SCC(=O)Nc2ccc(C(N)=O)cc2)N=C(Oc2ccccc2)[C@H]1C	ZINC000057401905	518872690	/nfs/dbraw/zinc/87/26/90/518872690.db2.gz	VIPKGRLGDXBREN-OAHLLOKOSA-N	0	0	437.525	3.096	10	30		IGEERN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1	ZINC000103864486	525514923	/nfs/dbraw/zinc/51/49/23/525514923.db2.gz	DIAXDLJRKHQXKY-USMXPZIVSA-N	0	0	444.491	3.114	10	30		IGEERN
COc1cccc(C(C)=NNc2nnc(SCC(=O)c3ccc4c(c3)OCO4)[nH]2)c1	ZINC000035669223	525757784	/nfs/dbraw/zinc/75/77/84/525757784.db2.gz	SOMGSGOZQKRXPR-UUYOSTAYSA-N	0	0	425.470	3.353	10	30		IGEERN
Cc1cc(C)n(C(=O)CSc2nnc(NN=Cc3cccc(Br)c3)[nH]2)n1	ZINC000020352966	557009477	/nfs/dbraw/zinc/00/94/77/557009477.db2.gz	XJNFOTXOJLDIMS-QGMBQPNBSA-N	0	0	434.323	3.259	10	30		IGEERN
Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@H]3C2=O)c1	ZINC000100393483	557259621	/nfs/dbraw/zinc/25/96/21/557259621.db2.gz	CASMQBRWXVWRAC-VWPQPMDRSA-N	0	0	449.466	3.173	10	30		IGEERN
C[N+](C)(C)CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000111415470	717148062	/nfs/dbraw/zinc/14/80/62/717148062.db2.gz	CFFXMGKYQIYDHJ-UHFFFAOYSA-N	0	0	449.306	3.063	10	30		IGEERN
C=CCOc1ccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OCC	ZINC000096193311	519013068	/nfs/dbraw/zinc/01/30/68/519013068.db2.gz	PJXAERSHAJRMMN-UYRXBGFRSA-N	0	0	441.509	3.104	10	30		IGEERN
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)Nc1nccs1	ZINC000020436762	557016549	/nfs/dbraw/zinc/01/65/49/557016549.db2.gz	HVKUQAMUDNQAGV-REZTVBANSA-N	0	0	438.336	3.201	10	30		IGEERN
C#Cc1cccc(N(C(C)=O)c2ncnc3cc(OCCOC)c(OCCOC)cc32)c1	ZINC000584907175	557055642	/nfs/dbraw/zinc/05/56/42/557055642.db2.gz	DVCZBEREXRTXCP-UHFFFAOYSA-N	0	0	435.480	3.346	10	30		IGEERN
Cc1c(C)c2c(c(C)c1O[C@H]1CCCCO1)CC[C@](C)(C(=O)ON1C(=O)CCC1=O)O2	ZINC000100006045	557236970	/nfs/dbraw/zinc/23/69/70/557236970.db2.gz	WDEFWOPTRFWZLM-WMZHIEFXSA-N	0	0	431.485	3.208	10	30		IGEERN
NS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000049780184	563139521	/nfs/dbraw/zinc/13/95/21/563139521.db2.gz	SQAFCSVGKMMETM-UHFFFAOYSA-N	0	0	427.182	3.404	10	30		IGEERN
Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@@H]3C2=O)c1	ZINC000100393485	557259653	/nfs/dbraw/zinc/25/96/53/557259653.db2.gz	CASMQBRWXVWRAC-SJBKTWHCSA-N	0	0	449.466	3.173	10	30		IGEERN
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000059258138	519970545	/nfs/dbraw/zinc/97/05/45/519970545.db2.gz	LUXUAZKGQZPOBZ-UMEYEZRASA-N	0	0	444.609	3.367	10	30		IGEERN
C[C@@H]1C=C(OS(=O)(=O)c2ccc(I)cc2)N(c2ccccc2)N1	ZINC000011691670	526209349	/nfs/dbraw/zinc/20/93/49/526209349.db2.gz	RHBDRONDPUXZOT-GFCCVEGCSA-N	0	0	442.278	3.251	10	30		IGEERN
N#CCCN(C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n21)c1ccccc1	ZINC000041108698	526450469	/nfs/dbraw/zinc/45/04/69/526450469.db2.gz	LHBWVZIVJNCNSJ-UHFFFAOYSA-N	0	0	448.483	3.263	10	30		IGEERN
C=CCN1C2=C(C(=O)N(CC(=O)N(CCC)CCC)C2)[C@H](c2cccc(Cl)c2)NC1=O	ZINC000034792282	555916622	/nfs/dbraw/zinc/91/66/22/555916622.db2.gz	CVQBUHWRUBEWJG-NRFANRHFSA-N	0	0	444.963	3.337	10	30		IGEERN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(C(F)(F)F)c1	ZINC000003209551	562932772	/nfs/dbraw/zinc/93/27/72/562932772.db2.gz	WGEIPVLPEMLNKC-OAHLLOKOSA-N	0	0	439.393	3.268	10	30		IGEERN
C=CCNC(=O)[C@H](C)Sc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)cc(C)c1	ZINC000012774698	518926633	/nfs/dbraw/zinc/92/66/33/518926633.db2.gz	FCKSXDBDOMSTPG-INIZCTEOSA-N	0	0	433.537	3.433	10	30		IGEERN
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000100052884	520000786	/nfs/dbraw/zinc/00/07/86/520000786.db2.gz	WKLPLHUPPYUENY-MRKXFKPJSA-N	0	0	445.641	3.428	10	30		IGEERN
O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012729248	527661849	/nfs/dbraw/zinc/66/18/49/527661849.db2.gz	BPGLFOBCTJGGAP-RWEWTDSWSA-N	0	0	446.532	3.356	10	30		IGEERN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	ZINC000008801795	562964280	/nfs/dbraw/zinc/96/42/80/562964280.db2.gz	BXIVPWPUYVLVEQ-DEDYPNTBSA-N	0	0	434.474	3.190	10	30		IGEERN
CC(=O)Nc1cccc(C(C)N=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1	ZINC000009661771	519735854	/nfs/dbraw/zinc/73/58/54/519735854.db2.gz	ODOUPPSEOQFJOU-HYARGMPZSA-N	0	0	445.501	3.174	10	30		IGEERN
COc1ccccc1OCCOc1ccc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000041082720	524676402	/nfs/dbraw/zinc/67/64/02/524676402.db2.gz	OCFYPTIUEJILDX-CIAFOILYSA-N	0	0	432.523	3.356	10	30		IGEERN
C=CCN1C2=C(C(=O)N(CC(=O)N(CCC)CCC)C2)[C@@H](c2cccc(Cl)c2)NC1=O	ZINC000034792285	555916615	/nfs/dbraw/zinc/91/66/15/555916615.db2.gz	CVQBUHWRUBEWJG-OAQYLSRUSA-N	0	0	444.963	3.337	10	30		IGEERN
COC(=O)c1cc(OC)c(OC)cc1/N=C/Nc1cc(OC)c(OC)cc1C(=O)OC	ZINC000020228014	557001009	/nfs/dbraw/zinc/00/10/09/557001009.db2.gz	OTHALGODMJZCPT-UHFFFAOYSA-N	0	0	432.429	3.066	10	30		IGEERN
Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ncccn3)CC2)cc1	ZINC000046021979	557021692	/nfs/dbraw/zinc/02/16/92/557021692.db2.gz	CROCTCGKMYZSET-UHFFFAOYSA-N	0	0	430.512	3.274	10	30		IGEERN
C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c1ncnc2N	ZINC000006733279	562948255	/nfs/dbraw/zinc/94/82/55/562948255.db2.gz	VNEZLWWMNFSDNW-UHFFFAOYSA-N	0	0	432.303	3.464	10	30		IGEERN
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1	ZINC000057531420	518972363	/nfs/dbraw/zinc/97/23/63/518972363.db2.gz	DNZUWCUYWUNJDX-FQEVSTJZSA-N	0	0	445.475	3.203	10	30		IGEERN
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NOC(=O)C(C)(C)C	ZINC000020609175	521066784	/nfs/dbraw/zinc/06/67/84/521066784.db2.gz	LIBCYJOLASDGPL-VQTJNVASSA-N	0	0	445.560	3.267	10	30		IGEERN
O=S(=O)(Oc1ccccc1/C=N/NC(=S)NCc1ccccc1)c1ccccc1	ZINC000020522692	527262263	/nfs/dbraw/zinc/26/22/63/527262263.db2.gz	GFJBCZRBUIPMKA-XQNSMLJCSA-N	0	0	425.535	3.453	10	30		IGEERN
CC(=O)Nc1ccccc1NC(=O)CSc1nnc(NN=C(C)c2cccs2)[nH]1	ZINC000020159929	556993365	/nfs/dbraw/zinc/99/33/65/556993365.db2.gz	AHDFOTGLTPVVLZ-SSDVNMTOSA-N	0	0	429.531	3.392	10	30		IGEERN