smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(C)cc2)CC1	ZINC000036210490	518917770	/nfs/dbraw/zinc/91/77/70/518917770.db2.gz	LLVCSCZDDLJZGL-QHCPKHFHSA-N	0	0	449.551	2.957	10	30		IFEERN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)C1	ZINC000021710498	518919338	/nfs/dbraw/zinc/91/93/38/518919338.db2.gz	WKASNKAWUVTZHI-LJQANCHMSA-N	0	0	441.553	2.950	10	30		IFEERN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)C1	ZINC000021710502	518929834	/nfs/dbraw/zinc/92/98/34/518929834.db2.gz	WKASNKAWUVTZHI-IBGZPJMESA-N	0	0	441.553	2.950	10	30		IFEERN
C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000044166927	518998740	/nfs/dbraw/zinc/99/87/40/518998740.db2.gz	RLMTZCLXZGAZDY-AZCFJWIISA-N	0	0	448.537	2.963	10	30		IFEERN
C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(F)ccc2F)c1	ZINC000002650261	519282739	/nfs/dbraw/zinc/28/27/39/519282739.db2.gz	ZUBQTFVTLQSIAE-UHFFFAOYSA-N	0	0	428.444	2.973	10	30		IFEERN
CC(C)Oc1ccccc1CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012650115	519783798	/nfs/dbraw/zinc/78/37/98/519783798.db2.gz	XWXIJCCTYOQUOJ-KGENOOAVSA-N	0	0	448.501	2.849	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000003631436	555941807	/nfs/dbraw/zinc/94/18/07/555941807.db2.gz	IDJQZNDBBBHWMN-SDDDUWNISA-N	0	0	428.441	2.771	10	30		IFEERN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	ZINC000118920904	557406255	/nfs/dbraw/zinc/40/62/55/557406255.db2.gz	CBVIEVGPVMSOTN-YHLBOJCYSA-N	0	0	448.556	2.767	10	30		IFEERN
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1	ZINC000028642701	563060525	/nfs/dbraw/zinc/06/05/25/563060525.db2.gz	UAODFZQNTNWKTN-VDGAXYAQSA-N	0	0	434.602	2.957	10	30		IFEERN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000257519888	569281098	/nfs/dbraw/zinc/28/10/98/569281098.db2.gz	QDLHCMPXEPAAMD-KUNRFIKPSA-N	0	0	428.437	2.536	10	30		IFEERN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1	ZINC000021710455	518919372	/nfs/dbraw/zinc/91/93/72/518919372.db2.gz	NCKFASPCRNRVSE-QGZVFWFLSA-N	0	0	445.516	2.781	10	30		IFEERN
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3c[nH]cn3)CC2)C1=O	ZINC000012241915	519339923	/nfs/dbraw/zinc/33/99/23/519339923.db2.gz	AKPZZIWRQGBDHU-RUZDIDTESA-N	0	0	447.539	2.599	10	30		IFEERN
CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000036403641	521231650	/nfs/dbraw/zinc/23/16/50/521231650.db2.gz	ALINSFFSOAHJII-OCUNRLNVSA-N	0	0	448.531	2.857	10	30	in-vitro	IFEERN
CC(=O)O[C@@H](C)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000004213360	555976427	/nfs/dbraw/zinc/97/64/27/555976427.db2.gz	HHPZZKDXAFJLOH-QZIXMDIESA-N	0	0	434.504	2.609	10	30	in-man	IFEERN
COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)c1	ZINC000020247659	557003104	/nfs/dbraw/zinc/00/31/04/557003104.db2.gz	PYOIHDCMFKOCHJ-FYJGNVAPSA-N	0	0	430.438	2.828	10	30		IFEERN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C	ZINC000101794444	518472512	/nfs/dbraw/zinc/47/25/12/518472512.db2.gz	RBASZMJXXJGRCV-DTBMRADHSA-N	0	0	435.571	2.763	10	30		IFEERN
C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)CC1	ZINC000013357135	518883841	/nfs/dbraw/zinc/88/38/41/518883841.db2.gz	VYZFJYFPCZKYEB-UHFFFAOYSA-N	0	0	441.553	2.950	10	30		IFEERN
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3c[nH]cn3)CC2)C1=O	ZINC000012241913	519338660	/nfs/dbraw/zinc/33/86/60/519338660.db2.gz	AKPZZIWRQGBDHU-VWLOTQADSA-N	0	0	447.539	2.599	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020609412	520500547	/nfs/dbraw/zinc/50/05/47/520500547.db2.gz	DTYKYOVCJZYUAE-SDDDUWNISA-N	0	0	428.441	2.771	10	30		IFEERN
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3cc(OC)ccc3OC)CC2)C1=O	ZINC000011788489	556655293	/nfs/dbraw/zinc/65/52/93/556655293.db2.gz	SVZJZDMIAVCQLM-XMMPIXPASA-N	0	0	443.544	2.762	10	30		IFEERN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	ZINC000020367993	557012173	/nfs/dbraw/zinc/01/21/73/557012173.db2.gz	HCSPVCJVBYYFAZ-DYTRJAOYSA-N	0	0	435.571	2.765	10	30		IFEERN
CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000100032438	557237839	/nfs/dbraw/zinc/23/78/39/557237839.db2.gz	YUXNZXKOYFVBGF-VGAXUYSNSA-N	0	0	435.517	2.595	10	30		IFEERN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1	ZINC000009137243	562967736	/nfs/dbraw/zinc/96/77/36/562967736.db2.gz	SBZTVYDRWVPMTK-SZXQPVLSSA-N	0	0	427.464	2.607	10	30		IFEERN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(-n3cccn3)cc2)c1=O	ZINC000014987006	518944893	/nfs/dbraw/zinc/94/48/93/518944893.db2.gz	CLJVRJHITHOBTH-UHFFFAOYSA-N	0	0	445.523	2.995	10	30		IFEERN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)nc1	ZINC000097991976	520796728	/nfs/dbraw/zinc/79/67/28/520796728.db2.gz	ZWCIWLZRPPXBJH-HMAPJEAMSA-N	0	0	436.534	2.974	10	30		IFEERN
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)C=O)O1	ZINC000077286586	520896744	/nfs/dbraw/zinc/89/67/44/520896744.db2.gz	UHEOYIKQUMWUPY-VXKMTNQYSA-N	0	0	428.525	2.923	10	30	in-vitro	IFEERN
CCS(=O)(=O)/N=C1\C=C(Br)C(=O)C(Br)=C1Br	ZINC000035686181	521629250	/nfs/dbraw/zinc/62/92/50/521629250.db2.gz	NUZVNZFZTXKTPT-LFYBBSHMSA-N	0	0	435.919	2.640	10	30		IFEERN
N#Cc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCOCC5)c4c3)CC2)cc1	ZINC000064761628	556484025	/nfs/dbraw/zinc/48/40/25/556484025.db2.gz	UGINKLQZVJBXHB-UHFFFAOYSA-N	0	0	443.507	2.698	10	30		IFEERN
COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)[nH]2)c1	ZINC000020228847	557001378	/nfs/dbraw/zinc/00/13/78/557001378.db2.gz	GZFIBOQOMBLQDQ-ODCIPOBUSA-N	0	0	434.428	2.974	10	30		IFEERN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]1OC(C)=O	ZINC000144119389	557839481	/nfs/dbraw/zinc/83/94/81/557839481.db2.gz	QDLHCMPXEPAAMD-NQVLYOLASA-N	0	0	428.437	2.536	10	30		IFEERN
COCCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccccc2Cl)c1=O	ZINC000034694430	557848831	/nfs/dbraw/zinc/84/88/31/557848831.db2.gz	QIXCUOQXGDUXIJ-UHFFFAOYSA-N	0	0	435.871	2.569	10	30		IFEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@H](C)c1nnnn1-c1ccccc1	ZINC000328606254	569318296	/nfs/dbraw/zinc/31/82/96/569318296.db2.gz	QVOSBHNUPKHLDO-AYBZRNKSSA-N	0	0	425.493	2.691	10	30		IFEERN
C=CCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccccc2)CC1	ZINC000036210488	518917563	/nfs/dbraw/zinc/91/75/63/518917563.db2.gz	WGDZZZLBHPEXOW-QFIPXVFZSA-N	0	0	435.524	2.648	10	30		IFEERN
CC1(C)O[C@]2(C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000071789480	520615375	/nfs/dbraw/zinc/61/53/75/520615375.db2.gz	AQHGWXVUEMZKGW-CUTCFBEHSA-N	0	0	448.531	2.665	10	30		IFEERN
COc1ccc(C(O)=C2[C@@H](c3ccc(C#N)cc3)NC(=S)N[C@]2(O)C(F)(F)F)cc1	ZINC000035023270	523776840	/nfs/dbraw/zinc/77/68/40/523776840.db2.gz	VABPXYAAUKEZDI-FRQCXROJSA-N	0	0	435.427	2.836	10	30		IFEERN
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCS/C1=N/c1ccccc1Cl	ZINC000013095969	526272436	/nfs/dbraw/zinc/27/24/36/526272436.db2.gz	JRISINSPVUUTSV-CZIZESTLSA-N	0	0	436.946	2.791	10	30		IFEERN
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1cccs1	ZINC000008295832	527015256	/nfs/dbraw/zinc/01/52/56/527015256.db2.gz	TXQHAWJPPKTXEJ-RGZUMSHDSA-N	0	0	437.974	2.602	10	30		IFEERN
Cn1c2[nH]c(=NN=Cc3ccc(F)cc3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O	ZINC000012559289	527120517	/nfs/dbraw/zinc/12/05/17/527120517.db2.gz	JCDPAFUFBMDGTO-AUEPDCJTSA-N	0	0	426.839	2.710	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	ZINC000019633609	556833695	/nfs/dbraw/zinc/83/36/95/556833695.db2.gz	KKZINGQNQKZVKV-FOPRYUNUSA-N	0	0	441.480	2.788	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000019633636	556833816	/nfs/dbraw/zinc/83/38/16/556833816.db2.gz	GZSFKJPQRLRXNY-OYYNGEPBSA-N	0	0	441.480	2.649	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000020028936	556967856	/nfs/dbraw/zinc/96/78/56/556967856.db2.gz	CNLXETIZSUIMJV-YHJVDBJQSA-N	0	0	426.513	2.929	10	30		IFEERN
CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](O)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000100032429	557237860	/nfs/dbraw/zinc/23/78/60/557237860.db2.gz	YUXNZXKOYFVBGF-CQLUJISMSA-N	0	0	435.517	2.595	10	30		IFEERN
C=CCNC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2cccs2)CC1	ZINC000101258293	518917187	/nfs/dbraw/zinc/91/71/87/518917187.db2.gz	HISOLQLBOAESIP-FQEVSTJZSA-N	0	0	441.553	2.710	10	30		IFEERN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1	ZINC000021710458	518929202	/nfs/dbraw/zinc/92/92/02/518929202.db2.gz	NCKFASPCRNRVSE-KRWDZBQOSA-N	0	0	445.516	2.781	10	30		IFEERN
CCC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	ZINC000253622643	521232852	/nfs/dbraw/zinc/23/28/52/521232852.db2.gz	ALINSFFSOAHJII-KTOPVRSPSA-N	0	0	448.531	2.857	10	30		IFEERN
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3cc(OC)ccc3OC)CC2)C1=O	ZINC000011788488	556655300	/nfs/dbraw/zinc/65/53/00/556655300.db2.gz	SVZJZDMIAVCQLM-DEOSSOPVSA-N	0	0	443.544	2.762	10	30		IFEERN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O	ZINC000008035078	562949017	/nfs/dbraw/zinc/94/90/17/562949017.db2.gz	QDLHCMPXEPAAMD-MOGFHJEASA-N	0	0	428.437	2.536	10	30		IFEERN
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)c1ccc(CC(C)C)cc1	ZINC000028639622	563060100	/nfs/dbraw/zinc/06/01/00/563060100.db2.gz	UAODFZQNTNWKTN-UXPWSPDFSA-N	0	0	434.602	2.957	10	30		IFEERN
COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1	ZINC000113561138	569253668	/nfs/dbraw/zinc/25/36/68/569253668.db2.gz	CESPBYKHQFWTEN-UHFFFAOYSA-N	0	0	434.474	2.962	10	30		IFEERN
CCCCCCCC(=O)N(CCCOC)CC(=O)NCC(=O)Nc1ccc(OC)cc1	ZINC000102991458	519961290	/nfs/dbraw/zinc/96/12/90/519961290.db2.gz	RJOJSAFTYAJXGN-UHFFFAOYSA-N	0	0	435.565	2.976	10	30		IFEERN
CCOC(=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	ZINC000031416072	520998188	/nfs/dbraw/zinc/99/81/88/520998188.db2.gz	CWVNDXWCEADDCU-ZJUZSDNKSA-N	0	0	432.513	2.738	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000019638171	556836151	/nfs/dbraw/zinc/83/61/51/556836151.db2.gz	ZTTUZRARXLILAA-FOPRYUNUSA-N	0	0	443.496	2.880	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000020028966	556967881	/nfs/dbraw/zinc/96/78/81/556967881.db2.gz	PGJRKXDZAYCQCM-WOVYWWTOSA-N	0	0	427.453	2.591	10	30		IFEERN
C/C(=N/OCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2	ZINC000059485793	518455706	/nfs/dbraw/zinc/45/57/06/518455706.db2.gz	AHFXNGIYGNIPRF-MSXFZWOLSA-N	0	0	436.367	2.939	10	30		IFEERN
C=CCO[C@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@H]1O	ZINC000035636405	518999195	/nfs/dbraw/zinc/99/91/95/518999195.db2.gz	PVXYTEIQFPXSSW-QVXKZJQXSA-N	0	0	441.524	2.582	10	30		IFEERN
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1	ZINC000012164956	519107231	/nfs/dbraw/zinc/10/72/31/519107231.db2.gz	JXECYQZHJXOZHK-WOJBJXKFSA-N	0	0	434.544	2.699	10	30		IFEERN
CC(C)c1nnc(NC(=O)CSc2nnc3n(/N=C/c4ccccc4F)cnn23)s1	ZINC000020550485	519889941	/nfs/dbraw/zinc/88/99/41/519889941.db2.gz	AFCKJJVIMFOGCB-FBCYGCLPSA-N	0	0	445.509	2.653	10	30		IFEERN
CCN(CC)C(=O)C=C(C)NNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]	ZINC000009096782	520440137	/nfs/dbraw/zinc/44/01/37/520440137.db2.gz	ULZKQJJJLNVXCU-XMHGGMMESA-N	0	0	427.527	2.672	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000035877273	520500049	/nfs/dbraw/zinc/50/00/49/520500049.db2.gz	HWWYTVYXWNZAKO-DPZKZMLUSA-N	0	0	428.441	2.771	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000035877274	520501993	/nfs/dbraw/zinc/50/19/93/520501993.db2.gz	HWWYTVYXWNZAKO-VOZBZGINSA-N	0	0	428.441	2.771	10	30		IFEERN
N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F	ZINC000003307175	526453292	/nfs/dbraw/zinc/45/32/92/526453292.db2.gz	RQNZPWRUWGTZPF-UHFFFAOYSA-N	0	0	448.545	2.964	10	30		IFEERN
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000613815571	556827573	/nfs/dbraw/zinc/82/75/73/556827573.db2.gz	VOVIALXJUBGFJZ-SRPLSARGSA-N	0	0	430.541	2.717	10	30		IFEERN
C[C@](O)(CS(=O)(=O)c1cccc(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000139070217	569138246	/nfs/dbraw/zinc/13/82/46/569138246.db2.gz	JNUHKUUHIXCACT-KRWDZBQOSA-N	0	0	430.379	2.880	10	30		IFEERN
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O	ZINC000036445140	518998725	/nfs/dbraw/zinc/99/87/25/518998725.db2.gz	CCGROPIGBZKSGI-FXEFVXDJSA-N	0	0	441.524	2.582	10	30	in-vitro	IFEERN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)CSC)CC2)C1=O	ZINC000012156996	519342319	/nfs/dbraw/zinc/34/23/19/519342319.db2.gz	VRXJFBJWFPIBSK-HSZRJFAPSA-N	0	0	427.570	2.535	10	30		IFEERN
CCC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	ZINC000253622645	521232296	/nfs/dbraw/zinc/23/22/96/521232296.db2.gz	ALINSFFSOAHJII-YDZRIDJMSA-N	0	0	448.531	2.857	10	30		IFEERN
CCOC(=O)c1ccc(N(C)Cc2cnc3nc(NC(C)=O)nc(NC(C)=O)c3n2)cc1	ZINC000065740052	521478677	/nfs/dbraw/zinc/47/86/77/521478677.db2.gz	IDLWDJJUFDRRHX-UHFFFAOYSA-N	0	0	437.460	2.799	10	30	in-vitro	IFEERN
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000095116729	524170542	/nfs/dbraw/zinc/17/05/42/524170542.db2.gz	QEHLGPIGDMUDTE-FQEVSTJZSA-N	0	0	435.484	2.900	10	30		IFEERN
Cc1cccn2c1nc(Sc1nc3ccccc3s1)c(/C=N/NC(N)=S)c2=O	ZINC000013304883	525466853	/nfs/dbraw/zinc/46/68/53/525466853.db2.gz	POLCKDXWLMSWNR-AWQFTUOYSA-N	0	0	426.552	2.931	10	30		IFEERN
O=C(CSc1nnc(NN=Cc2ccc(O)cc2O)[nH]1)NCc1ccc(Cl)cc1	ZINC000020457870	527048737	/nfs/dbraw/zinc/04/87/37/527048737.db2.gz	KZBVWASEGIFRHW-ZVBGSRNCSA-N	0	0	432.893	2.724	10	30		IFEERN
O=C1c2cccc3cccc(c32)C(=O)N1CCOS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000226862822	527127755	/nfs/dbraw/zinc/12/77/55/527127755.db2.gz	IAFFWFJTRYFQBW-UHFFFAOYSA-N	0	0	444.396	2.889	10	30		IFEERN
COc1cccc(C=NNC(=N)c2nonc2N)c1OCc1ccc(Br)cc1	ZINC000020274615	557005040	/nfs/dbraw/zinc/00/50/40/557005040.db2.gz	SREAALFLQCKWEJ-LSFURLLWSA-N	0	0	445.277	2.741	10	30		IFEERN
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003817204	562938624	/nfs/dbraw/zinc/93/86/24/562938624.db2.gz	RHKVTWOHZUDRRL-RBBKRZOGSA-N	0	0	435.480	2.763	10	30		IFEERN
CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O	ZINC000008926333	569487245	/nfs/dbraw/zinc/48/72/45/569487245.db2.gz	XXXASMCHIAWNMS-ROTLSHHCSA-N	0	0	438.875	2.667	10	30		IFEERN
C/C(=N/OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cnn(C)c1	ZINC000062581521	518455961	/nfs/dbraw/zinc/45/59/61/518455961.db2.gz	AUQULNOOKBVXMC-JLPGSUDCSA-N	0	0	441.513	2.625	10	30		IFEERN
C=C(C)CN(CC)C(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1	ZINC000011967910	518591457	/nfs/dbraw/zinc/59/14/57/518591457.db2.gz	QAUVOYZBGUAKMP-UHFFFAOYSA-N	0	0	430.574	2.983	10	30		IFEERN
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1	ZINC000012098957	518766638	/nfs/dbraw/zinc/76/66/38/518766638.db2.gz	VIWXXPVRNOCZSB-KRWDZBQOSA-N	0	0	428.558	2.759	10	30		IFEERN
C=CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1	ZINC000036208854	518917200	/nfs/dbraw/zinc/91/72/00/518917200.db2.gz	SKOQKJKYVPCNCZ-NRFANRHFSA-N	0	0	441.478	2.918	10	30		IFEERN
COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2C)cc1OC	ZINC000046133610	557040535	/nfs/dbraw/zinc/04/05/35/557040535.db2.gz	QNZSTHIYPRZXRQ-UHFFFAOYSA-N	0	0	426.517	2.542	10	30		IFEERN
COCCN=C1Nc2ccccc2CN[C@@]12CCN(C(=O)Cc1c[nH]c3ccccc13)C2	ZINC000097086833	557832029	/nfs/dbraw/zinc/83/20/29/557832029.db2.gz	MPORFFPZJBNPTB-RUZDIDTESA-N	0	0	431.540	2.942	10	30		IFEERN
COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)Cc1c[nH]c3ccccc13)C2	ZINC000097086834	557832039	/nfs/dbraw/zinc/83/20/39/557832039.db2.gz	MPORFFPZJBNPTB-VWLOTQADSA-N	0	0	431.540	2.942	10	30		IFEERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(C#N)cc2)CCO1	ZINC000027706721	563045598	/nfs/dbraw/zinc/04/55/98/563045598.db2.gz	ZBGVGPPNOOBVQH-QGZVFWFLSA-N	0	0	428.920	2.823	10	30		IFEERN
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O	ZINC000033932274	518964854	/nfs/dbraw/zinc/96/48/54/518964854.db2.gz	NFBBLOXAROHAIQ-LUYJPIOASA-N	0	0	442.566	2.981	10	30		IFEERN
CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000065734802	521231620	/nfs/dbraw/zinc/23/16/20/521231620.db2.gz	ALINSFFSOAHJII-XGQKBEPLSA-N	0	0	448.531	2.857	10	30	in-vitro	IFEERN
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)C=O)O1	ZINC000077286589	521255200	/nfs/dbraw/zinc/25/52/00/521255200.db2.gz	UHEOYIKQUMWUPY-AMTWPJRWSA-N	0	0	428.525	2.923	10	30	in-vitro	IFEERN
O=C(N[C@@H](CSc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	ZINC000100454529	526863330	/nfs/dbraw/zinc/86/33/30/526863330.db2.gz	VSLRVFRDBZJFLF-KRWDZBQOSA-N	0	0	428.466	2.681	10	30		IFEERN
CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000031333867	556522195	/nfs/dbraw/zinc/52/21/95/556522195.db2.gz	ITYMTTQVNYAJAA-XGQKBEPLSA-N	0	0	448.531	2.857	10	30	in-vitro	IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000020351152	557008997	/nfs/dbraw/zinc/00/89/97/557008997.db2.gz	HWWYTVYXWNZAKO-SDDDUWNISA-N	0	0	428.441	2.771	10	30		IFEERN
CCOC(=O)Cn1ncc([C@H](C#N)c2ccc3ccccc3n2)c(Br)c1=O	ZINC000026511265	520920484	/nfs/dbraw/zinc/92/04/84/520920484.db2.gz	HZEPVTORAJZLCK-ZDUSSCGKSA-N	0	0	427.258	2.773	10	30		IFEERN
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	ZINC000006286918	521999884	/nfs/dbraw/zinc/99/98/84/521999884.db2.gz	CSPKBGPFSLFHSQ-ZYZAVJBWSA-N	0	0	433.515	2.831	10	30		IFEERN
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000095116728	524108877	/nfs/dbraw/zinc/10/88/77/524108877.db2.gz	QEHLGPIGDMUDTE-HXUWFJFHSA-N	0	0	435.484	2.900	10	30		IFEERN
NS(=O)(=O)c1ccc(N=NCc2c[nH]c3ccc(Br)cc23)c([N+](=O)[O-])c1	ZINC000012500058	527314501	/nfs/dbraw/zinc/31/45/01/527314501.db2.gz	UAXJNEIGPGENCY-UFWORHAWSA-N	0	0	438.263	2.932	10	30		IFEERN
Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N\[O-])c3ccc(F)cc3O)CC1)CCCC2	ZINC000103563506	557316435	/nfs/dbraw/zinc/31/64/35/557316435.db2.gz	QGINLGWKFUKWBV-XTCLZLMSSA-N	0	0	428.508	2.866	10	30	in-vitro	IFEERN
COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1	ZINC000026608562	568902763	/nfs/dbraw/zinc/90/27/63/568902763.db2.gz	TWTZMKOLRMGVRW-YSMPRRRNSA-N	0	0	432.484	2.625	10	30		IFEERN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O	ZINC000105482682	569587028	/nfs/dbraw/zinc/58/70/28/569587028.db2.gz	QDLHCMPXEPAAMD-KJBXARBISA-N	0	0	428.437	2.536	10	30		IFEERN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)C1CCC1	ZINC000036005761	518757478	/nfs/dbraw/zinc/75/74/78/518757478.db2.gz	XORPDJKPKZMMIA-UHFFFAOYSA-N	0	0	441.576	2.680	10	30		IFEERN
C=CCNC(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1	ZINC000036208852	518927480	/nfs/dbraw/zinc/92/74/80/518927480.db2.gz	SKOQKJKYVPCNCZ-OAQYLSRUSA-N	0	0	441.478	2.918	10	30		IFEERN
C=CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(C)cc2)CC1	ZINC000036210491	518928057	/nfs/dbraw/zinc/92/80/57/518928057.db2.gz	LLVCSCZDDLJZGL-HSZRJFAPSA-N	0	0	449.551	2.957	10	30		IFEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O	ZINC000038250037	518997566	/nfs/dbraw/zinc/99/75/66/518997566.db2.gz	PVXYTEIQFPXSSW-JYSSUKAJSA-N	0	0	441.524	2.582	10	30	in-vitro	IFEERN
C[C@@H]1CSC(=NNC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C	ZINC000035861659	525165513	/nfs/dbraw/zinc/16/55/13/525165513.db2.gz	BTZCSXIUAFVRTE-CHGLIHOBSA-N	0	0	438.594	2.732	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000019638185	556836170	/nfs/dbraw/zinc/83/61/70/556836170.db2.gz	FWSHVILWFZJKJE-FOPRYUNUSA-N	0	0	443.496	2.880	10	30		IFEERN
C[C@@](O)(CS(=O)(=O)c1cccc(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000139070093	569138256	/nfs/dbraw/zinc/13/82/56/569138256.db2.gz	JNUHKUUHIXCACT-QGZVFWFLSA-N	0	0	430.379	2.880	10	30		IFEERN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O	ZINC000257519889	569281065	/nfs/dbraw/zinc/28/10/65/569281065.db2.gz	QDLHCMPXEPAAMD-MIRUGETGSA-N	0	0	428.437	2.536	10	30		IFEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1nnnn1-c1ccccc1	ZINC000328606258	569318318	/nfs/dbraw/zinc/31/83/18/569318318.db2.gz	QVOSBHNUPKHLDO-IEZWGBDMSA-N	0	0	425.493	2.691	10	30		IFEERN
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1	ZINC000012098956	518767116	/nfs/dbraw/zinc/76/71/16/518767116.db2.gz	VIWXXPVRNOCZSB-QGZVFWFLSA-N	0	0	428.558	2.759	10	30		IFEERN
C=CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccccc2)CC1	ZINC000036210489	518927896	/nfs/dbraw/zinc/92/78/96/518927896.db2.gz	WGDZZZLBHPEXOW-JOCHJYFZSA-N	0	0	435.524	2.648	10	30		IFEERN
C=CCO[C@@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O	ZINC000035636407	518997665	/nfs/dbraw/zinc/99/76/65/518997665.db2.gz	PVXYTEIQFPXSSW-GIDFYXQGSA-N	0	0	441.524	2.582	10	30		IFEERN
CCOP(=O)(OCC)OC(=O)/C(=N\OCC(=O)OC(C)(C)C)c1csc(N)n1	ZINC000021992442	520242957	/nfs/dbraw/zinc/24/29/57/520242957.db2.gz	BXFSLSJYAWNUBY-PDGQHHTCSA-N	0	0	437.411	2.512	10	30		IFEERN
CC1(C)[C@@H](OS(C)(=O)=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000040442581	520639402	/nfs/dbraw/zinc/63/94/02/520639402.db2.gz	IIDJZUOVFPMGGB-DBXWQHBBSA-N	0	0	448.493	2.796	10	30		IFEERN
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccccc2)c(=O)n1-c1ccccc1	ZINC000012558267	526428804	/nfs/dbraw/zinc/42/88/04/526428804.db2.gz	BHRHAYFITUXFQJ-VQABENCTSA-N	0	0	439.544	2.768	10	30		IFEERN
O=S(=O)(c1ccc(/N=C\c2cc(Br)ccc2O)cc1)N1CCOCC1	ZINC000012572935	527269370	/nfs/dbraw/zinc/26/93/70/527269370.db2.gz	ARPWKYWWFGLAEH-UNOMPAQXSA-N	0	0	425.304	2.926	10	30		IFEERN
Cc1ccc(NC(=O)CSc2nnc3n(/N=C/c4ccccc4[N+](=O)[O-])cnn23)cc1	ZINC000020367756	557012263	/nfs/dbraw/zinc/01/22/63/557012263.db2.gz	PPQAJSBTPUSHPA-KEBDBYFISA-N	0	0	436.457	2.755	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000136363729	520500286	/nfs/dbraw/zinc/50/02/86/520500286.db2.gz	DWADMOHZQICJOL-WOVYWWTOSA-N	0	0	429.469	2.577	10	30		IFEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(C(=O)OC)cc1	ZINC000020755217	520785261	/nfs/dbraw/zinc/78/52/61/520785261.db2.gz	XFUCMONLISOJFZ-DEDYPNTBSA-N	0	0	434.474	2.858	10	30		IFEERN
Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000012561277	527547847	/nfs/dbraw/zinc/54/78/47/527547847.db2.gz	GYYPXRKEMFJTGD-KEBDBYFISA-N	0	0	434.865	2.836	10	30		IFEERN
CCOC(=O)C(=C(C)N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1	ZINC000101151629	557120729	/nfs/dbraw/zinc/12/07/29/557120729.db2.gz	DDXNFPFCXBWIML-HMMYKYKNSA-N	0	0	437.521	2.902	10	30		IFEERN
COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1	ZINC000009403180	562970027	/nfs/dbraw/zinc/97/00/27/562970027.db2.gz	GJXISYGVUGEBOP-YDZHTSKRSA-N	0	0	431.514	2.505	10	30		IFEERN
C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1	ZINC000033965063	563085071	/nfs/dbraw/zinc/08/50/71/563085071.db2.gz	WXNWNNKHEJMQOM-UHFFFAOYSA-N	0	0	430.551	2.585	10	30		IFEERN
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000031502513	291344203	/nfs/dbraw/zinc/34/42/03/291344203.db2.gz	JFFUKRBVELYCPJ-FIKFPIMESA-N	0	0	434.529	2.912	10	30	biogenic,in-vitro	IFEERN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CSC)CC2)C1=O	ZINC000012156999	519339367	/nfs/dbraw/zinc/33/93/67/519339367.db2.gz	VRXJFBJWFPIBSK-QHCPKHFHSA-N	0	0	427.570	2.535	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000136363786	520499803	/nfs/dbraw/zinc/49/98/03/520499803.db2.gz	RMTIAZBHHSEAFY-WOVYWWTOSA-N	0	0	429.469	2.577	10	30		IFEERN
CCN1CCN(C(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)CC1	ZINC000064838367	521671010	/nfs/dbraw/zinc/67/10/10/521671010.db2.gz	HKMMWXYSOHNAPA-UHFFFAOYSA-N	0	0	447.564	2.791	10	30		IFEERN
COc1ccc(C(O)=C2[C@H](c3ccc(C#N)cc3)NC(=S)N[C@]2(O)C(F)(F)F)cc1	ZINC000035023264	523778837	/nfs/dbraw/zinc/77/88/37/523778837.db2.gz	VABPXYAAUKEZDI-TXPKVOOTSA-N	0	0	435.427	2.836	10	30		IFEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000019638098	556836202	/nfs/dbraw/zinc/83/62/02/556836202.db2.gz	AOGIKVKQUUQERL-OYYNGEPBSA-N	0	0	443.496	2.880	10	30		IFEERN
Cc1c(/N=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000020293731	557005938	/nfs/dbraw/zinc/00/59/38/557005938.db2.gz	HIJYXDUBNZDGMH-LFVJCYFKSA-N	0	0	434.500	2.895	10	30		IFEERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(C#N)cc2)CCO1	ZINC000027706727	563045582	/nfs/dbraw/zinc/04/55/82/563045582.db2.gz	ZBGVGPPNOOBVQH-KRWDZBQOSA-N	0	0	428.920	2.823	10	30		IFEERN