smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CCC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O	ZINC000001646023	561678330	/nfs/dbraw/zinc/67/83/30/561678330.db2.gz	UPDSNELJZTZEMR-HKBQPEDESA-N	0	2	557.555	3.940	1	30		KHEFLN
C/C=C/C=C/c1cc2c(F)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O	ZINC000003917861	561685291	/nfs/dbraw/zinc/68/52/91/561685291.db2.gz	AWVCTSCMDRIBAM-MHSJTTIKSA-N	0	2	557.486	3.546	1	30		KHEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(C=NOC(C)C)cc1c2Br)C3=O	ZINC000003917872	561685347	/nfs/dbraw/zinc/68/53/47/561685347.db2.gz	OBTUASGOFXXVNB-TZPHTDROSA-N	0	2	637.395	3.751	1	30		KHEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(=O)c1c(O)[nH]c(C=NOC(C)C)cc-1c2Br)C3=O	ZINC000003917872	561685344	/nfs/dbraw/zinc/68/53/44/561685344.db2.gz	OBTUASGOFXXVNB-TZPHTDROSA-N	0	2	637.395	3.751	1	30		KHEFLN
C#CCN(c1c[nH+]c(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(=O)(=O)c1ccc(F)cc1	ZINC000003926647	561686817	/nfs/dbraw/zinc/68/68/17/561686817.db2.gz	GRDNLKHOGQRLIU-SANMLTNESA-N	0	2	638.722	3.993	1	30		KHEFLN
COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)[C@@H]1C=C[C@]3(C2)C(C(=O)c2c(O)cc(C)cc2[C@@H]3OC(C)=O)C1=O	ZINC000003939965	561689218	/nfs/dbraw/zinc/68/92/18/561689218.db2.gz	OFAIMNXQEZOWPU-RXKIPKFJSA-N	0	2	614.559	3.893	1	30		KHEFLN
CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O	ZINC000005537396	561696080	/nfs/dbraw/zinc/69/60/80/561696080.db2.gz	FOVMYGKWXHMWCU-PMERELPUSA-N	0	2	543.528	3.550	1	30		KHEFLN
CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])c(O)c2)C(=O)[N-]S(=O)(=O)c2cccc(N)c2)c1	ZINC000012338906	561710038	/nfs/dbraw/zinc/71/00/38/561710038.db2.gz	MLPXCKVDBGAVRJ-HSZRJFAPSA-N	0	2	545.593	3.694	1	30	in-vitro	KHEFLN
C=C[C@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658620	561809924	/nfs/dbraw/zinc/80/99/24/561809924.db2.gz	DDFUZAULQGHJAW-GBWGJDFWSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658626	561809937	/nfs/dbraw/zinc/80/99/37/561809937.db2.gz	DDFUZAULQGHJAW-OIZOZAQJSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658631	561809895	/nfs/dbraw/zinc/80/98/95/561809895.db2.gz	DDFUZAULQGHJAW-YURKUJMGSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658637	561809881	/nfs/dbraw/zinc/80/98/81/561809881.db2.gz	DDFUZAULQGHJAW-DHMOZHDMSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660274	561810134	/nfs/dbraw/zinc/81/01/34/561810134.db2.gz	DDFUZAULQGHJAW-CZXWPXCFSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660280	561810143	/nfs/dbraw/zinc/81/01/43/561810143.db2.gz	DDFUZAULQGHJAW-PNVNRILHSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660286	561810171	/nfs/dbraw/zinc/81/01/71/561810171.db2.gz	DDFUZAULQGHJAW-ZZVBWJEVSA-N	0	2	580.682	3.668	1	30		KHEFLN
C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660292	561810153	/nfs/dbraw/zinc/81/01/53/561810153.db2.gz	DDFUZAULQGHJAW-IUKZMPLXSA-N	0	2	580.682	3.668	1	30		KHEFLN
C[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3c(c2)ncn3C)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O	ZINC000026668692	561811752	/nfs/dbraw/zinc/81/17/52/561811752.db2.gz	QFLGSAZLPXRAFJ-JLPAYWOESA-N	0	2	500.636	3.869	1	30		KHEFLN
COc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1	ZINC000026845790	561826566	/nfs/dbraw/zinc/82/65/66/561826566.db2.gz	XUABXVPVVXNKND-UHFFFAOYSA-N	0	2	585.464	3.797	1	30		KHEFLN
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(C[NH+]2CCN(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)CC2)c1	ZINC000027087433	561836598	/nfs/dbraw/zinc/83/65/98/561836598.db2.gz	PGUJHDSFADKOJS-UJQADERRSA-N	0	2	588.734	3.549	1	30		KHEFLN
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(C[NH+]2CCN(C(=O)[C@H]3CS[C@@H](c4cccnc4)N3)CC2)c1	ZINC000027087439	561836616	/nfs/dbraw/zinc/83/66/16/561836616.db2.gz	PGUJHDSFADKOJS-DNPVTLAZSA-N	0	2	588.734	3.549	1	30		KHEFLN
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(C[NH+]2CCN(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)CC2)c1	ZINC000027087445	561836696	/nfs/dbraw/zinc/83/66/96/561836696.db2.gz	PGUJHDSFADKOJS-ACXFOIRZSA-N	0	2	588.734	3.549	1	30		KHEFLN
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(C[NH+]2CCN(C(=O)[C@H]3CS[C@H](c4cccnc4)N3)CC2)c1	ZINC000027087451	561836594	/nfs/dbraw/zinc/83/65/94/561836594.db2.gz	PGUJHDSFADKOJS-MOONJEHMSA-N	0	2	588.734	3.549	1	30		KHEFLN
CCCCOc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OCCCC)cc3)C2C(=O)NO)cc1	ZINC000027184268	561842305	/nfs/dbraw/zinc/84/23/05/561842305.db2.gz	NWAZOLPVSMLDTN-UHFFFAOYSA-N	0	2	597.756	3.597	1	30		KHEFLN
COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1OC	ZINC000027518704	561862482	/nfs/dbraw/zinc/86/24/82/561862482.db2.gz	BSCXBOQQQJHXDL-UHFFFAOYSA-N	0	2	512.953	3.649	1	30		KHEFLN
Cc1ccc(S(=O)(=O)N=C(O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1	ZINC000027891687	561889963	/nfs/dbraw/zinc/88/99/63/561889963.db2.gz	OTTXBZBGRVLYFK-UHFFFAOYSA-N	0	2	506.584	3.874	1	30		KHEFLN
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO	ZINC000028086037	561898993	/nfs/dbraw/zinc/89/89/93/561898993.db2.gz	NXZDWYHCLMUTOJ-UHFFFAOYSA-N	0	2	582.679	3.587	1	30		KHEFLN
CC(C)(C)NC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710489	561951531	/nfs/dbraw/zinc/95/15/31/561951531.db2.gz	CDAXWGJBYYGYEO-UHFFFAOYSA-N	0	2	519.317	3.983	1	30		KHEFLN
CC(C)(C)NC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710493	561951550	/nfs/dbraw/zinc/95/15/50/561951550.db2.gz	MQKSJSWNYYCHSE-UHFFFAOYSA-N	0	2	519.317	3.983	1	30		KHEFLN
CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029552314	562031318	/nfs/dbraw/zinc/03/13/18/562031318.db2.gz	LAXCEGMCMLICAG-KDCSTBCASA-N	0	2	705.635	3.572	1	30		KHEFLN
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C	ZINC000029574213	562035860	/nfs/dbraw/zinc/03/58/60/562035860.db2.gz	OAFUDDXQQZUJGU-XCHJYWCCSA-N	0	2	535.732	3.644	1	30		KHEFLN
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C	ZINC000029574213	562035859	/nfs/dbraw/zinc/03/58/59/562035859.db2.gz	OAFUDDXQQZUJGU-XCHJYWCCSA-N	0	2	535.732	3.644	1	30		KHEFLN
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1	ZINC000035090667	562044768	/nfs/dbraw/zinc/04/47/68/562044768.db2.gz	PYNIUHDPLMKGFJ-UHFFFAOYSA-N	0	2	506.374	3.881	1	30		KHEFLN
CN(C)S(=O)(=O)c1c(O)c(NC(=NC#N)Nc2ccccc2Br)ccc1C(F)(F)F	ZINC000036143851	562048277	/nfs/dbraw/zinc/04/82/77/562048277.db2.gz	CSVHKWZKMWYMAX-UHFFFAOYSA-N	0	2	506.304	3.785	1	30		KHEFLN
Cc1ccc(NC(S)=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865322	562081314	/nfs/dbraw/zinc/08/13/14/562081314.db2.gz	HCRUANGJEQQDTM-UHFFFAOYSA-N	0	2	503.671	3.911	1	30		KHEFLN
COc1ccc(NC(S)=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865324	562081344	/nfs/dbraw/zinc/08/13/44/562081344.db2.gz	YZNAIBNZXOEVIS-UHFFFAOYSA-N	0	2	519.670	3.611	1	30		KHEFLN
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C	ZINC000049590173	562664909	/nfs/dbraw/zinc/66/49/09/562664909.db2.gz	OAFUDDXQQZUJGU-REBNMZDTSA-N	0	2	535.732	3.644	1	30		KHEFLN
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C	ZINC000049590173	562664908	/nfs/dbraw/zinc/66/49/08/562664908.db2.gz	OAFUDDXQQZUJGU-REBNMZDTSA-N	0	2	535.732	3.644	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@H+]3CCC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049680098	562669092	/nfs/dbraw/zinc/66/90/92/562669092.db2.gz	BRPCXPCQFDLQMG-HNEOCMPFSA-N	0	2	717.607	3.890	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@@H+]3CCC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049680098	562669091	/nfs/dbraw/zinc/66/90/91/562669091.db2.gz	BRPCXPCQFDLQMG-HNEOCMPFSA-N	0	2	717.607	3.890	1	30		KHEFLN
CCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000049695512	562670648	/nfs/dbraw/zinc/67/06/48/562670648.db2.gz	LHLSZMBGRSAVJI-UHFFFAOYSA-N	0	2	515.582	3.726	1	30		KHEFLN
O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@@H]2NS(=O)(=O)C(F)(F)F)CC1	ZINC000049757487	562676083	/nfs/dbraw/zinc/67/60/83/562676083.db2.gz	COMCFXWUCFCKJS-SFHVURJKSA-N	0	2	640.577	3.540	1	30		KHEFLN
O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@H]2NS(=O)(=O)C(F)(F)F)CC1	ZINC000049757488	562676081	/nfs/dbraw/zinc/67/60/81/562676081.db2.gz	COMCFXWUCFCKJS-GOSISDBHSA-N	0	2	640.577	3.540	1	30		KHEFLN
O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@@H]2NS(=O)(=O)C(F)(F)F)CC1	ZINC000049761873	562676219	/nfs/dbraw/zinc/67/62/19/562676219.db2.gz	GJJTURBSLPLPOY-SFHVURJKSA-N	0	2	624.578	3.660	1	30		KHEFLN
O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@H]2NS(=O)(=O)C(F)(F)F)CC1	ZINC000049761875	562676224	/nfs/dbraw/zinc/67/62/24/562676224.db2.gz	GJJTURBSLPLPOY-GOSISDBHSA-N	0	2	624.578	3.660	1	30		KHEFLN
C=C1[C@@H](O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c(O)cc(O)cc2o1	ZINC000049762105	562676336	/nfs/dbraw/zinc/67/63/36/562676336.db2.gz	CDTPKMBNMQFXRP-YODCKONBSA-N	0	2	634.722	3.952	1	30		KHEFLN
C=C1[C@@H](O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(O)c2c(=O)cc(O)cc-2o1	ZINC000049762105	562676335	/nfs/dbraw/zinc/67/63/35/562676335.db2.gz	CDTPKMBNMQFXRP-YODCKONBSA-N	0	2	634.722	3.952	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cc[nH+]c3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049763227	562676907	/nfs/dbraw/zinc/67/69/07/562676907.db2.gz	QVHYHKMNKKORNL-NYMACZPPSA-N	0	2	682.546	3.525	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([NH+]3CCSCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049766361	562677003	/nfs/dbraw/zinc/67/70/03/562677003.db2.gz	MUAVLVQNZMLEAP-ICTDUYRTSA-N	0	2	717.657	3.505	1	30		KHEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=C/c4csc(N)n4)cc1c2Br)C3=O	ZINC000049778382	562681234	/nfs/dbraw/zinc/68/12/34/562681234.db2.gz	NUDHJGFJRMQEFH-XRJRIUJQSA-N	0	2	676.457	3.789	1	30		KHEFLN
Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(I)cc(I)c2O)c(O)c1	ZINC000049780680	562682086	/nfs/dbraw/zinc/68/20/86/562682086.db2.gz	WOXQRZVBSDKROY-CPOBKIPGSA-N	0	2	564.161	3.853	1	30		KHEFLN
Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(I)cc(I)c2O)c(O)c1	ZINC000049780681	562682095	/nfs/dbraw/zinc/68/20/95/562682095.db2.gz	WOXQRZVBSDKROY-PQDFQZGZSA-N	0	2	564.161	3.853	1	30		KHEFLN
CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049799829	562685455	/nfs/dbraw/zinc/68/54/55/562685455.db2.gz	LAXCEGMCMLICAG-AZEKOWBBSA-N	0	2	705.635	3.572	1	30		KHEFLN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049841629	562688504	/nfs/dbraw/zinc/68/85/04/562688504.db2.gz	CQKCVPRMUKHPQV-CHQNGUEUSA-N	0	2	649.789	3.919	1	30		KHEFLN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049841629	562688503	/nfs/dbraw/zinc/68/85/03/562688503.db2.gz	CQKCVPRMUKHPQV-CHQNGUEUSA-N	0	2	649.789	3.919	1	30		KHEFLN
CC1CCC(NC(O)=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000049878500	562690640	/nfs/dbraw/zinc/69/06/40/562690640.db2.gz	MNDAULMXDHEBME-UHFFFAOYSA-N	0	2	558.520	3.741	1	30		KHEFLN
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C(F)(F)F	ZINC000071340517	562719750	/nfs/dbraw/zinc/71/97/50/562719750.db2.gz	FMJMGTAGSMLELW-ZUSMLRIVSA-N	0	2	595.486	3.768	1	30		KHEFLN
O=C(NCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O	ZINC000072118704	562723673	/nfs/dbraw/zinc/72/36/73/562723673.db2.gz	VCOPVYRUOYSHRB-CZYCKNNWSA-N	0	2	628.318	3.861	1	30		KHEFLN
CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1	ZINC000072136409	562727952	/nfs/dbraw/zinc/72/79/52/562727952.db2.gz	ALGAPFGAIHDCTQ-YRRMYEEHSA-N	0	2	716.758	3.681	1	30		KHEFLN
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N=NC(C(=O)OCC)C(=O)c3ccccc3)c2)c1-c1ccccc1	ZINC000072136409	562727951	/nfs/dbraw/zinc/72/79/51/562727951.db2.gz	ALGAPFGAIHDCTQ-YRRMYEEHSA-N	0	2	716.758	3.681	1	30		KHEFLN
CCNC(O)=NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC3(CC1)OCc1ccccc13)c2Nc1ccc(F)cc1C	ZINC000072316552	562733127	/nfs/dbraw/zinc/73/31/27/562733127.db2.gz	AOYUKGGFKUUXCA-UHFFFAOYSA-N	0	2	607.668	3.794	1	30		KHEFLN
CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O	ZINC000073333077	562738203	/nfs/dbraw/zinc/73/82/03/562738203.db2.gz	FOVMYGKWXHMWCU-SSEXGKCCSA-N	0	2	543.528	3.550	1	30		KHEFLN
CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CCC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O	ZINC000073372777	562738486	/nfs/dbraw/zinc/73/84/86/562738486.db2.gz	UPDSNELJZTZEMR-WJOKGBTCSA-N	0	2	557.555	3.940	1	30		KHEFLN
C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C2=O	ZINC000095540710	562755968	/nfs/dbraw/zinc/75/59/68/562755968.db2.gz	UMRMUMMVMCOHFF-XEDIZBSOSA-N	0	2	821.921	3.639	1	30		KHEFLN
CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O	ZINC000095548001	562759064	/nfs/dbraw/zinc/75/90/64/562759064.db2.gz	UQYHDSHIIDYSSP-PYYGQVSISA-N	0	2	753.776	3.740	1	30		KHEFLN
CC[C@H](C)[C@H](NC(=O)N(CCC#N)CCN(CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C)C(=O)OC	ZINC000095549349	562759892	/nfs/dbraw/zinc/75/98/92/562759892.db2.gz	HUWGDLMTXXXORX-XGKFQTDJSA-N	0	2	765.909	3.709	1	30		KHEFLN
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1	ZINC000095560545	562763072	/nfs/dbraw/zinc/76/30/72/562763072.db2.gz	UJORNHGKEIZKLD-QGZVFWFLSA-N	0	2	506.584	3.682	1	30		KHEFLN
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1	ZINC000095560546	562763063	/nfs/dbraw/zinc/76/30/63/562763063.db2.gz	UJORNHGKEIZKLD-KRWDZBQOSA-N	0	2	506.584	3.682	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1	ZINC000095581892	562772330	/nfs/dbraw/zinc/77/23/30/562772330.db2.gz	AISRUCCQZNEVRH-UHFFFAOYSA-N	0	2	556.029	3.950	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CCO	ZINC000095582012	562772366	/nfs/dbraw/zinc/77/23/66/562772366.db2.gz	FOCAMJUMUILVSF-UHFFFAOYSA-N	0	2	502.965	3.512	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1	ZINC000095582635	562772636	/nfs/dbraw/zinc/77/26/36/562772636.db2.gz	HJGHHCWTENPLNE-UHFFFAOYSA-N	0	2	556.029	3.950	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1cc[nH]n1	ZINC000095582857	562772738	/nfs/dbraw/zinc/77/27/38/562772738.db2.gz	KEFJCAWLFDABBL-UHFFFAOYSA-N	0	2	550.363	3.998	1	30		KHEFLN
COc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	ZINC000095583092	562772822	/nfs/dbraw/zinc/77/28/22/562772822.db2.gz	UCGAOGGXPLSTAT-RPLLCQBOSA-N	0	2	528.657	3.816	1	30		KHEFLN
COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	ZINC000095583093	562772805	/nfs/dbraw/zinc/77/28/05/562772805.db2.gz	UCGAOGGXPLSTAT-IGKIAQTJSA-N	0	2	528.657	3.816	1	30		KHEFLN
COc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	ZINC000095583094	562772831	/nfs/dbraw/zinc/77/28/31/562772831.db2.gz	UCGAOGGXPLSTAT-SHQCIBLASA-N	0	2	528.657	3.816	1	30		KHEFLN
COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	ZINC000095583095	562772834	/nfs/dbraw/zinc/77/28/34/562772834.db2.gz	UCGAOGGXPLSTAT-SQHAQQRYSA-N	0	2	528.657	3.816	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-n2cc(COC(=O)C(F)(F)F)cn2)cc1	ZINC000095584816	562773388	/nfs/dbraw/zinc/77/33/88/562773388.db2.gz	KORYNMKSMODMPW-UHFFFAOYSA-N	0	2	550.500	3.794	1	30		KHEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1	ZINC000095585240	562773528	/nfs/dbraw/zinc/77/35/28/562773528.db2.gz	CHFCXBXDFRVJNR-UHFFFAOYSA-N	0	2	550.363	3.998	1	30		KHEFLN
Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@](C#N)(C(=O)c2c[nH]c3ccccc32)[C@@]12c1ccccc1NC2=O	ZINC000095586626	562774059	/nfs/dbraw/zinc/77/40/59/562774059.db2.gz	PPEYXYBIICHJPT-DYIKCSJPSA-N	0	2	501.546	3.852	1	30		KHEFLN
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Br)cc(Br)c2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095603186	562780427	/nfs/dbraw/zinc/78/04/27/562780427.db2.gz	UEDCNSXDIJLSEV-VJDMIEPRSA-N	0	2	800.435	3.939	1	30		KHEFLN
C[C@@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C2=CC[C@@H](C4=C[C@H](O)OC4=O)[C@]2(C)C[C@@H]2O[C@@]213	ZINC000096900419	562796878	/nfs/dbraw/zinc/79/68/78/562796878.db2.gz	PFMJYSWUJIOQAK-YQFUZLLUSA-N	0	2	558.627	3.694	1	30		KHEFLN
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132	ZINC000096922411	562801826	/nfs/dbraw/zinc/80/18/26/562801826.db2.gz	OHQWQSGCWXQCSF-VRNONRTLSA-N	0	2	662.732	3.575	1	30		KHEFLN
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132	ZINC000096922412	562801817	/nfs/dbraw/zinc/80/18/17/562801817.db2.gz	OHQWQSGCWXQCSF-QBIMHSCLSA-N	0	2	662.732	3.575	1	30		KHEFLN
O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@@H]2COCC[NH2+]2)cc1)NC1=C(Br)C(=O)C12CCCCC2	ZINC000100077392	562806674	/nfs/dbraw/zinc/80/66/74/562806674.db2.gz	RWWRKXWQTNULEA-SFTDATJTSA-N	0	2	580.483	3.806	1	30		KHEFLN
O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@H]2COCC[NH2+]2)cc1)NC1=C(Br)C(=O)C12CCCCC2	ZINC000100077397	562806660	/nfs/dbraw/zinc/80/66/60/562806660.db2.gz	RWWRKXWQTNULEA-LEWJYISDSA-N	0	2	580.483	3.806	1	30		KHEFLN
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754283	562807503	/nfs/dbraw/zinc/80/75/03/562807503.db2.gz	OQAFAMDVWLVULW-PNFQANMCSA-N	0	2	616.777	3.506	1	30		KHEFLN
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754289	562807545	/nfs/dbraw/zinc/80/75/45/562807545.db2.gz	OQAFAMDVWLVULW-ZKQOWDABSA-N	0	2	616.777	3.506	1	30		KHEFLN
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754295	562807491	/nfs/dbraw/zinc/80/74/91/562807491.db2.gz	OQAFAMDVWLVULW-FFQYFHFASA-N	0	2	616.777	3.506	1	30		KHEFLN
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754300	562807559	/nfs/dbraw/zinc/80/75/59/562807559.db2.gz	OQAFAMDVWLVULW-UZMPCLCSSA-N	0	2	616.777	3.506	1	30		KHEFLN
Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@H]4[C@@]31C(C(=O)C[C@@]4(C)O)C(=O)c1c(O)cccc12	ZINC000101668089	562811635	/nfs/dbraw/zinc/81/16/35/562811635.db2.gz	QHVNYJIFSJQQAS-WDTUAYOASA-N	0	2	552.535	3.863	1	30		KHEFLN
O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1	ZINC000102654110	562813267	/nfs/dbraw/zinc/81/32/67/562813267.db2.gz	LEEJFQBWQHLVBZ-UVVVPPGDSA-N	0	2	504.559	3.581	1	30		KHEFLN
O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1	ZINC000102654116	562813261	/nfs/dbraw/zinc/81/32/61/562813261.db2.gz	LEEJFQBWQHLVBZ-PMZJYKPSSA-N	0	2	504.559	3.581	1	30		KHEFLN
COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1	ZINC000103264448	562821943	/nfs/dbraw/zinc/82/19/43/562821943.db2.gz	DSQJVZCCWLGHTH-UHFFFAOYSA-N	0	2	524.562	3.711	1	30		KHEFLN
CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O	ZINC000150346956	562843220	/nfs/dbraw/zinc/84/32/20/562843220.db2.gz	WRLHYRADHSNDLJ-NKSNWBLISA-N	0	2	708.669	3.515	1	30	in-vitro	KHEFLN
CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)ccc(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O	ZINC000150533066	562843855	/nfs/dbraw/zinc/84/38/55/562843855.db2.gz	YBGFZNDZFDEJRN-NKSNWBLISA-N	0	2	708.669	3.515	1	30		KHEFLN
COC(=O)[C@]12Oc3c(c(O)c(Br)c(C)c3-c3c(C)c(Br)c4c(c3O)C(=O)C3C(=O)CC[C@H](O)[C@@]3(C(=O)OC)O4)C(=O)C1=C(O)CC[C@@H]2O	ZINC000150559312	562844839	/nfs/dbraw/zinc/84/48/39/562844839.db2.gz	BBTVOFIOCKNKFT-DDZKYUDDSA-N	0	2	796.370	3.814	1	30		KHEFLN
COC(=O)[C@]12Oc3c(Br)c(C)c(-c4c(C)c(Br)c(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)CC[C@@H]4O)C5=O)c(O)c3C([O-])=C1C(=O)CC[C@@H]2O	ZINC000150559312	562844838	/nfs/dbraw/zinc/84/48/38/562844838.db2.gz	BBTVOFIOCKNKFT-DDZKYUDDSA-N	0	2	796.370	3.814	1	30		KHEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600142	562847077	/nfs/dbraw/zinc/84/70/77/562847077.db2.gz	OXVSHCXSIPBEIQ-NIIONOSKSA-N	0	2	709.866	3.706	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@H+]3CCC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000169303175	562853170	/nfs/dbraw/zinc/85/31/70/562853170.db2.gz	BRPCXPCQFDLQMG-YXTMZCGESA-N	0	2	717.607	3.890	1	30		KHEFLN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@@H+]3CCC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000169303175	562853169	/nfs/dbraw/zinc/85/31/69/562853169.db2.gz	BRPCXPCQFDLQMG-YXTMZCGESA-N	0	2	717.607	3.890	1	30		KHEFLN
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H](C(=O)C1=C(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(=O)C(C)C(=O)C(=C(O)C=CC=CC)[C@@H]4[C@]3(C)C1=O)[C@H]2C=CC	ZINC000169312514	562855339	/nfs/dbraw/zinc/85/53/39/562855339.db2.gz	WWXHLJLJRIIWQN-NSANNSTHSA-N	0	2	759.849	3.853	1	30		KHEFLN
CC=CC=CC(=O)C1C(=O)C(C)C(=O)[C@@]2(C)O[C@]3(O)[C@@](C)(C(=O)C(C(=O)[C@@H]4[C@@H](/C=C/C)[C@]5(C)C(=O)C(=C(O)C=CC=CC)[C@H]4[C@@](C)(O)C5=O)=C(N)[C@]3(C)O)[C@@H]12	ZINC000169312514	562855338	/nfs/dbraw/zinc/85/53/38/562855338.db2.gz	WWXHLJLJRIIWQN-NSANNSTHSA-N	0	2	759.849	3.853	1	30		KHEFLN
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H](C(=O)C1=C(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(=O)C(C)C(=O)C(=C(O)C=CC=CC)[C@@H]4[C@]3(C)C1=O)[C@H]2/C=C/C	ZINC000169312518	562855335	/nfs/dbraw/zinc/85/53/35/562855335.db2.gz	WWXHLJLJRIIWQN-YDZGOWINSA-N	0	2	759.849	3.853	1	30		KHEFLN
CC=CC=CC(=O)C1C(=O)C(C)C(=O)[C@@]2(C)O[C@]3(O)[C@@](C)(C(=O)C(C(=O)[C@@H]4[C@@H](/C=C/C)[C@]5(C)C(=O)C(=C(O)C=CC=CC)[C@H]4[C@](C)(O)C5=O)=C(N)[C@]3(C)O)[C@@H]12	ZINC000169312518	562855334	/nfs/dbraw/zinc/85/53/34/562855334.db2.gz	WWXHLJLJRIIWQN-YDZGOWINSA-N	0	2	759.849	3.853	1	30		KHEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NC3CCCCC3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347194	562861948	/nfs/dbraw/zinc/86/19/48/562861948.db2.gz	OADXSFDBYMKKOM-OEQORHPLSA-N	0	2	806.906	3.893	1	30		KHEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NCc3ccccc3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347211	562861946	/nfs/dbraw/zinc/86/19/46/562861946.db2.gz	GSKBBVQYOYUEJG-HSPLERAASA-N	0	2	814.885	3.761	1	30		KHEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NCc3ccsc3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347908	562862100	/nfs/dbraw/zinc/86/21/00/562862100.db2.gz	GPGOZMACUGTIEP-GEYVBVRCSA-N	0	2	820.914	3.822	1	30		KHEFLN
Cc1ncnc(N2CCOCC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1	ZINC000169697484	562866487	/nfs/dbraw/zinc/86/64/87/562866487.db2.gz	NVSUKEPZAQDMQI-UHFFFAOYSA-N	0	2	517.533	3.544	1	30		KHEFLN
Cc1ncnc(N(C)C2CCOCC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2F)c1	ZINC000169697487	562866471	/nfs/dbraw/zinc/86/64/71/562866471.db2.gz	QIFVLNYSNFQHND-UHFFFAOYSA-N	0	2	513.570	3.582	1	30		KHEFLN
N#Cc1c[n-]c(C(=O)Oc2ccc(C3CCN(C(=O)CC[NH+]4CCOCC4)CC3)cc2C2=CCCCC2)n1	ZINC000169701491	562868046	/nfs/dbraw/zinc/86/80/46/562868046.db2.gz	XVNSGZNKFBKEAK-UHFFFAOYSA-N	0	2	517.630	3.886	1	30		KHEFLN
COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2ccccn2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O	ZINC000169707591	562870125	/nfs/dbraw/zinc/87/01/25/562870125.db2.gz	IQVXOIZPBCFWIH-XMSQKQJNSA-N	0	2	580.041	3.825	1	30		KHEFLN
COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2ccccn2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O	ZINC000169707592	562870085	/nfs/dbraw/zinc/87/00/85/562870085.db2.gz	IQVXOIZPBCFWIH-GCJKJVERSA-N	0	2	580.041	3.825	1	30		KHEFLN
COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)NCc2ccc(C(=O)[O-])c(N)c2)C1=O	ZINC000169707599	562870127	/nfs/dbraw/zinc/87/01/27/562870127.db2.gz	HKBSZXIBATXCQO-QGZVFWFLSA-N	0	2	601.994	3.800	1	30		KHEFLN
COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)NCc2ccc(C(=O)[O-])c(N)c2)C1=O	ZINC000169707601	562870133	/nfs/dbraw/zinc/87/01/33/562870133.db2.gz	HKBSZXIBATXCQO-KRWDZBQOSA-N	0	2	601.994	3.800	1	30		KHEFLN
CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc43)cc2C#N)CC1	ZINC000220464023	562878544	/nfs/dbraw/zinc/87/85/44/562878544.db2.gz	LCLXYXZPIPLERX-UHFFFAOYSA-N	0	2	529.569	3.705	1	30		KHEFLN
Oc1c(Br)cc(CN=Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br	ZINC000299826942	562884008	/nfs/dbraw/zinc/88/40/08/562884008.db2.gz	MZFGRMKBDACJRY-ZVBGSRNCSA-N	0	2	529.258	3.779	1	30		KHEFLN
CCn1c(C)cc(N=C2C=CC(=[NH+]C([O-])=c3ccc(=C(O)Nc4ccc(Nc5cc(C)n(CC)c(=N)n5)cc4)cc3)C=C2)nc1=N	ZINC000377848842	562896407	/nfs/dbraw/zinc/89/64/07/562896407.db2.gz	JJIHXJWYZMJUDP-UHFFFAOYSA-O	0	2	617.738	3.727	1	30		KHEFLN
CC1=CC(=O)C(C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C(C)C1=O	ZINC000473129141	562900011	/nfs/dbraw/zinc/90/00/11/562900011.db2.gz	GGZNABINTACXIH-UHFFFAOYSA-N	0	2	549.599	3.653	1	30		KHEFLN
N#Cc1ccc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[nH]2)cc1	ZINC000653692687	562906819	/nfs/dbraw/zinc/90/68/19/562906819.db2.gz	BJNNSQLZNZDIMA-UHFFFAOYSA-N	0	2	500.325	3.744	1	30		KHEFLN
CC(=NNc1ccc(C(N)=O)cc1)c1cc2c(C)cc(=O)oc2c(C(C)=NNc2ccc(C(N)=O)cc2)c1O	ZINC000653809980	562913779	/nfs/dbraw/zinc/91/37/79/562913779.db2.gz	HTZKCUQYMJMSIC-IHXWQEJPSA-N	0	2	526.553	3.677	1	30		KHEFLN
CN(C)c1ccc(-c2nc(Sc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)[nH]c(=O)c2C#N)cc1	ZINC000653838495	562914797	/nfs/dbraw/zinc/91/47/97/562914797.db2.gz	DDVMIZILTVQMJB-UHFFFAOYSA-N	0	2	525.641	3.786	1	30		KHEFLN
C#CCN(C[C@H]1[C@H](OC(=O)Nc2c(C)noc2C)[C@H](OC(=O)Nc2c(C)noc2C)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1	ZINC000095603803	562780726	/nfs/dbraw/zinc/78/07/26/562780726.db2.gz	AGZFXUXIFFGVQL-FSJVOCHISA-N	0	2	729.765	3.662	3	30		KHEFLN