smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1ccc2nc(Cl)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001546861	561677320	/nfs/dbraw/zinc/67/73/20/561677320.db2.gz	YLIGHWKUGQLRMA-NRFANRHFSA-N	-2	0	509.946	3.584	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCCCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000004812193	561695436	/nfs/dbraw/zinc/69/54/36/561695436.db2.gz	RZPPBPSLWSZURZ-XMMPIXPASA-N	-2	0	550.587	3.537	1	30		KHEFRL
O=C([O-])c1ccccc1O/N=C/c1cc(I)c([O-])c(I)c1	ZINC000013610932	561721899	/nfs/dbraw/zinc/72/18/99/561721899.db2.gz	PGWMOLLUILBUBV-REZTVBANSA-N	-2	0	509.037	3.713	1	30		KHEFRL
O=C([O-])c1cccc(O/N=C/c2cc(I)c([O-])c(I)c2)c1	ZINC000013610965	561721878	/nfs/dbraw/zinc/72/18/78/561721878.db2.gz	HOTXJJRCIKRONG-REZTVBANSA-N	-2	0	509.037	3.713	1	30		KHEFRL
O=C([O-])c1ccc(O/N=C/c2cc(I)c([O-])c(I)c2)cc1	ZINC000013610999	561721897	/nfs/dbraw/zinc/72/18/97/561721897.db2.gz	VUNLUQVPOUAIAE-REZTVBANSA-N	-2	0	509.037	3.713	1	30		KHEFRL
C#CCN(Cc1ccc2nc(C)cc(SC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726053	561724970	/nfs/dbraw/zinc/72/49/70/561724970.db2.gz	UYGYVMBHYSAQCO-QHCPKHFHSA-N	-2	0	505.596	3.953	1	30		KHEFRL
C#CCN(Cc1ccc2nc(OC)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726098	561724979	/nfs/dbraw/zinc/72/49/79/561724979.db2.gz	SKTNHZBKURQHIS-QFIPXVFZSA-N	-2	0	509.946	3.584	1	30		KHEFRL
CCCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)nc(SC)c2C(=O)[O-])cc1	ZINC000013741880	561726168	/nfs/dbraw/zinc/72/61/68/561726168.db2.gz	YLLBIXBDIFABPC-UHFFFAOYSA-N	-2	0	502.618	3.929	1	30		KHEFRL
CC1=C(C(=O)OCCOCC(=O)[O-])[C@@H](c2ccc(C#N)cc2)N(CC(=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1	ZINC000014210905	561737960	/nfs/dbraw/zinc/73/79/60/561737960.db2.gz	QPQFOGQHBVMKFA-HSZRJFAPSA-N	-2	0	561.469	3.563	1	30		KHEFRL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccccc1	ZINC000014973090	561751659	/nfs/dbraw/zinc/75/16/59/561751659.db2.gz	FLVUHEKLFZXMHW-UIOOFZCWSA-N	-2	0	578.562	3.540	1	30		KHEFRL
COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)c2ccc(C#N)cc2)c1	ZINC000014973097	561751710	/nfs/dbraw/zinc/75/17/10/561751710.db2.gz	SMJGQTJUQHWTMM-SVBPBHIXSA-N	-2	0	608.588	3.549	1	30		KHEFRL
O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(N3CCN(C/C(=N\[O-])c4ccc(F)cc4)CC3)c(F)cc2c1=O	ZINC000026401382	561788509	/nfs/dbraw/zinc/78/85/09/561788509.db2.gz	FBFYEVGYVYWZKR-QFMPWRQOSA-N	-2	0	563.517	3.876	1	30		KHEFRL
CCCCc1nc([S@@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026402607	561788763	/nfs/dbraw/zinc/78/87/63/561788763.db2.gz	YGZLBSNXCXQFNJ-QNGWXLTQSA-N	-2	0	560.698	3.979	1	30		KHEFRL
CCCCc1nc([S@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026402611	561788780	/nfs/dbraw/zinc/78/87/80/561788780.db2.gz	YGZLBSNXCXQFNJ-DIPNUNPCSA-N	-2	0	560.698	3.979	1	30		KHEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccc(Cl)cc4)CC3)c(F)c21	ZINC000026404269	561789352	/nfs/dbraw/zinc/78/93/52/561789352.db2.gz	GFTKQAPIXYLUTN-TURZUDJPSA-N	-2	0	504.921	3.652	1	30		KHEFRL
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc([N+](=O)[O-])cc3)CC2)=N/[O-])cc1	ZINC000026404510	561789469	/nfs/dbraw/zinc/78/94/69/561789469.db2.gz	ZKBDYHLEIFSGAK-QCKNELIISA-N	-2	0	575.553	3.745	1	30		KHEFRL
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc([N+](=O)[O-])cc3F)CC2)=N/[O-])cc1	ZINC000026404591	561789668	/nfs/dbraw/zinc/78/96/68/561789668.db2.gz	LGZAHDCUXHGNTK-FEZSWGLMSA-N	-2	0	593.543	3.884	1	30		KHEFRL
CCCCc1nc(S(C)(=O)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026472968	561790742	/nfs/dbraw/zinc/79/07/42/561790742.db2.gz	ZRPHEZVXMGLNET-UHFFFAOYSA-N	-2	0	576.697	3.645	1	30		KHEFRL
C#CCN(Cc1ccc2nc(NC(C)=O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026662341	561810412	/nfs/dbraw/zinc/81/04/12/561810412.db2.gz	INKNVJWZRZUGME-QHCPKHFHSA-N	-2	0	536.972	3.534	1	30		KHEFRL
C#CCN(Cc1ccc2nc(C)cc(Br)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026663702	561810780	/nfs/dbraw/zinc/81/07/80/561810780.db2.gz	METDXIJFRWGIGY-QHCPKHFHSA-N	-2	0	538.398	3.993	1	30		KHEFRL
CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC	ZINC000026818242	561820682	/nfs/dbraw/zinc/82/06/82/561820682.db2.gz	MUKLVGWLLLQZPD-OAQYLSRUSA-N	-2	0	625.587	3.983	1	30		KHEFRL
CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC	ZINC000026818247	561820605	/nfs/dbraw/zinc/82/06/05/561820605.db2.gz	MUKLVGWLLLQZPD-NRFANRHFSA-N	-2	0	625.587	3.983	1	30		KHEFRL
O=C([N-]S(=O)(=O)c1ccccc1)c1ccc(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccccc3)cn2)nc1	ZINC000027212923	561847548	/nfs/dbraw/zinc/84/75/48/561847548.db2.gz	BMMUDTVXEBTQCE-UHFFFAOYSA-N	-2	0	522.564	3.531	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)[N-]C(=O)c2ccccc2)C(=O)[O-])c(F)c1	ZINC000027299393	561848737	/nfs/dbraw/zinc/84/87/37/561848737.db2.gz	KAELIYIACHZOOI-NDEPHWFRSA-N	-2	0	661.712	3.617	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027300262	561848929	/nfs/dbraw/zinc/84/89/29/561848929.db2.gz	RZPPBPSLWSZURZ-DEOSSOPVSA-N	-2	0	550.587	3.537	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C(=O)[O-])c(F)c1	ZINC000027300587	561848999	/nfs/dbraw/zinc/84/89/99/561848999.db2.gz	QFEQCFQLFPXLAB-NDEPHWFRSA-N	-2	0	661.712	3.936	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)[O-])c(F)c1	ZINC000027303465	561849248	/nfs/dbraw/zinc/84/92/48/561849248.db2.gz	XYXLQRNXFWSKBS-NDEPHWFRSA-N	-2	0	706.709	3.926	1	30		KHEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCC(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)[O-])c(F)c1	ZINC000027303471	561849238	/nfs/dbraw/zinc/84/92/38/561849238.db2.gz	XYXLQRNXFWSKBS-MUUNZHRXSA-N	-2	0	706.709	3.926	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027322514	561852805	/nfs/dbraw/zinc/85/28/05/561852805.db2.gz	VEWKZFMGBFTAOD-AJYVOBLOSA-N	-3	0	722.781	3.718	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027322519	561852808	/nfs/dbraw/zinc/85/28/08/561852808.db2.gz	VEWKZFMGBFTAOD-SCYJUIANSA-N	-3	0	722.781	3.718	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329848	561854511	/nfs/dbraw/zinc/85/45/11/561854511.db2.gz	JGXWWVYYNSCGMC-PLYSXEQLSA-N	-3	0	678.772	3.581	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329853	561854548	/nfs/dbraw/zinc/85/45/48/561854548.db2.gz	JGXWWVYYNSCGMC-GXQNIODFSA-N	-3	0	678.772	3.581	1	30		KHEFRL
C#CCOc1nc(-c2ccnc(-c3nc(=O)o[n-]3)c2)nc([N-]S(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC	ZINC000028005874	561895489	/nfs/dbraw/zinc/89/54/89/561895489.db2.gz	DCVQYDDFMCVONG-UHFFFAOYSA-N	-2	0	587.574	3.611	1	30		KHEFRL
C[C@H]1COc2c(N3CCN(C/C(=N\[O-])c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028712703	561953263	/nfs/dbraw/zinc/95/32/63/561953263.db2.gz	TUXXOBGQADBXME-SNJRSOBTSA-N	-2	0	559.392	3.555	1	30		KHEFRL
N#Cc1ccccc1-c1ccc(CN2CCSC[C@H](NC(=O)c3ccc(OP(=O)([O-])[O-])cc3)C2=O)cc1	ZINC000028756304	561956162	/nfs/dbraw/zinc/95/61/62/561956162.db2.gz	UZDFCZCYSCDZQH-DEOSSOPVSA-N	-2	0	537.534	3.571	1	30		KHEFRL
Cc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)c2ccc(C#N)cc2)c1	ZINC000028821915	561966560	/nfs/dbraw/zinc/96/65/60/561966560.db2.gz	TYMTUVXMOXNVDR-SVBPBHIXSA-N	-2	0	592.589	3.849	1	30		KHEFRL
CN(C)C(=O)Cn1c2cc(C(=O)[N-]S(=O)(=O)CC(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccoc1	ZINC000028949752	561980938	/nfs/dbraw/zinc/98/09/38/561980938.db2.gz	XVYHIMNKFTTZIT-UHFFFAOYSA-N	-2	0	515.588	3.756	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)OCCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000034803489	562042604	/nfs/dbraw/zinc/04/26/04/562042604.db2.gz	NSIRWOKEFASLAP-SNSJSOOVSA-N	-3	0	708.754	3.616	1	30		KHEFRL
CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](S)CCSC(=O)CCC(=O)[O-]	ZINC000036757846	562061282	/nfs/dbraw/zinc/06/12/82/562061282.db2.gz	YVAGASNKSLECAA-VQTJNVASSA-N	-2	0	570.755	3.791	1	30		KHEFRL
CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](S)CCSC(=O)CCC(=O)[O-]	ZINC000036757847	562061263	/nfs/dbraw/zinc/06/12/63/562061263.db2.gz	YVAGASNKSLECAA-PMACEKPBSA-N	-2	0	570.755	3.791	1	30		KHEFRL
CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](S)CCSC(=O)CCC(=O)[O-]	ZINC000036757848	562061313	/nfs/dbraw/zinc/06/13/13/562061313.db2.gz	YVAGASNKSLECAA-WOJBJXKFSA-N	-2	0	570.755	3.791	1	30		KHEFRL
CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](S)CCSC(=O)CCC(=O)[O-]	ZINC000036757849	562061339	/nfs/dbraw/zinc/06/13/39/562061339.db2.gz	YVAGASNKSLECAA-UXHICEINSA-N	-2	0	570.755	3.791	1	30		KHEFRL
Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COP(=O)([O-])[O-])c1=O	ZINC000040919075	562084446	/nfs/dbraw/zinc/08/44/46/562084446.db2.gz	FMDSAXRTQLNIOL-UHFFFAOYSA-N	-2	0	504.798	3.537	1	30		KHEFRL
C=CCOC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)C(=O)N[C@H](C)c1ccc([N+](=O)[O-])cc1	ZINC000042803557	562088197	/nfs/dbraw/zinc/08/81/97/562088197.db2.gz	OPGNLZULFMMEBE-HOYKHHGWSA-N	-2	0	604.572	3.743	1	30		KHEFRL
O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(OP(=O)([O-])[O-])cc([O-])c(Cl)c2C1)N1CCCCC1	ZINC000043022505	562644999	/nfs/dbraw/zinc/64/49/99/562644999.db2.gz	OHPIJYBTEWMHCB-VCKBHWIVSA-N	-3	0	556.936	3.898	1	30		KHEFRL
C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OP(=O)([O-])[O-])cc(O)c2C(=O)O1	ZINC000043070357	562645484	/nfs/dbraw/zinc/64/54/84/562645484.db2.gz	NVYVTXXKUWONCX-SHWGKNIPSA-N	-2	0	536.518	3.633	1	30		KHEFRL
CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000043524294	562649011	/nfs/dbraw/zinc/64/90/11/562649011.db2.gz	DUBNBDOVKSGEIA-SDHOMARFSA-N	-2	0	577.719	3.525	1	30		KHEFRL
O=C([N-]CCc1nnn[n-]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000044005111	562651389	/nfs/dbraw/zinc/65/13/89/562651389.db2.gz	QSVFSHWTOSPRBZ-UHFFFAOYSA-N	-2	0	559.180	3.868	1	30		KHEFRL
COc1c(/C=N/CCC/N=C/c2c([O-])cc3oc(C)cc(=O)c3c2OC)c([O-])cc2oc(C)cc(=O)c21	ZINC000049112869	562664593	/nfs/dbraw/zinc/66/45/93/562664593.db2.gz	XNJIACKCKHWVLE-UUYAOZHUSA-N	-2	0	506.511	3.873	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049649418	562667947	/nfs/dbraw/zinc/66/79/47/562667947.db2.gz	AVPPLLBHFQEYFW-MQPLBWKPSA-N	-3	0	674.740	3.769	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](CC(=O)C=C[C@@H](C)C[C@@H](C)CCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049654635	562668112	/nfs/dbraw/zinc/66/81/12/562668112.db2.gz	LRBXPCGNAQHSIG-LKOBWEQVSA-N	-3	0	702.794	3.937	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049799628	562685364	/nfs/dbraw/zinc/68/53/64/562685364.db2.gz	AVPPLLBHFQEYFW-OFBYWCLJSA-N	-3	0	674.740	3.769	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1n[nH]c(C)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049802050	562685450	/nfs/dbraw/zinc/68/54/50/562685450.db2.gz	VQAZCPUKAYZKST-AJPRYCMWSA-N	-2	0	711.809	3.872	1	30		KHEFRL
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(N)cc3F)CC2)=N/[O-])cc1	ZINC000049820240	562686895	/nfs/dbraw/zinc/68/68/95/562686895.db2.gz	NRNDJPQSYSNQMD-IWBSIUBASA-N	-2	0	563.561	3.558	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnc(NC)o1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049877446	562690144	/nfs/dbraw/zinc/69/01/44/562690144.db2.gz	GHVVQSIIPBBMID-GMSBFNSGSA-N	-2	0	727.808	3.870	1	30		KHEFRL
Cc1c(Cl)nc([N-]C(=O)OC(C)(C)C)c(=O)n1[C@H](C(=O)N[C@@H](CC1CC1)C(=O)[N-]S(=O)(=O)C1CC1)c1ccccc1	ZINC000058576296	562699676	/nfs/dbraw/zinc/69/96/76/562699676.db2.gz	DCRCYENALZSKCI-PMACEKPBSA-N	-2	0	608.117	3.875	1	30		KHEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc([N-]C(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000058592645	562700629	/nfs/dbraw/zinc/70/06/29/562700629.db2.gz	LJFRAHGRNALJIJ-PSUVCQILSA-N	-2	0	636.127	3.660	1	30		KHEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc([N-]C(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000064361670	562704813	/nfs/dbraw/zinc/70/48/13/562704813.db2.gz	GDRIGOKZLLTQEC-YBPQSNLQSA-N	-2	0	606.101	3.651	1	30		KHEFRL
Cc1c(Cl)nc([N-]C(=O)OC(C)(C)C)c(=O)n1[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)[N-]S(=O)(=O)C1CC1)c1ccccc1	ZINC000064379343	562704878	/nfs/dbraw/zinc/70/48/78/562704878.db2.gz	DCRCYENALZSKCI-VQTJNVASSA-N	-2	0	608.117	3.875	1	30		KHEFRL
CS(=O)(=O)[N-]C(=O)C1(c2ccccc2)CCN(c2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)CC1	ZINC000064548644	562707896	/nfs/dbraw/zinc/70/78/96/562707896.db2.gz	PISWOFOEBOEMFE-UHFFFAOYSA-N	-2	0	531.500	3.910	1	30		KHEFRL
C=C(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000066122740	562712371	/nfs/dbraw/zinc/71/23/71/562712371.db2.gz	XQCBYHBROZJKDM-AYBQUGBVSA-N	-2	0	594.789	3.957	1	30		KHEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@@H]4CC[C@H](C(=O)[O-])C[C@@H]4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072111974	562721973	/nfs/dbraw/zinc/72/19/73/562721973.db2.gz	NYXJFBFDAFPUOG-JKFKMHIGSA-N	-2	0	526.542	3.662	1	30		KHEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@@H]4CC[C@@H](C(=O)[O-])C[C@@H]4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072111976	562721997	/nfs/dbraw/zinc/72/19/97/562721997.db2.gz	NYXJFBFDAFPUOG-RVSNTGDXSA-N	-2	0	526.542	3.662	1	30		KHEFRL
O=C(NCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/[O-])/C(Cc1ccc(O)c(Br)c1)=N/[O-]	ZINC000072118704	562723672	/nfs/dbraw/zinc/72/36/72/562723672.db2.gz	VCOPVYRUOYSHRB-CZYCKNNWSA-N	-2	0	628.318	3.861	1	30		KHEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc([N-]C(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000072129318	562726433	/nfs/dbraw/zinc/72/64/33/562726433.db2.gz	LJFRAHGRNALJIJ-ROERJRBBSA-N	-2	0	636.127	3.660	1	30		KHEFRL
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cncc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000073161697	562734120	/nfs/dbraw/zinc/73/41/20/562734120.db2.gz	VUBPQQGAVFBONT-UHFFFAOYSA-N	-2	0	514.368	3.775	1	30		KHEFRL
O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1cncc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000073161701	562734140	/nfs/dbraw/zinc/73/41/40/562734140.db2.gz	WWELQAHDMBIJQD-UHFFFAOYSA-N	-2	0	603.270	3.994	1	30		KHEFRL
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)n1	ZINC000073165409	562734405	/nfs/dbraw/zinc/73/44/05/562734405.db2.gz	XPNFVSVIBZOUIM-UHFFFAOYSA-N	-2	0	514.368	3.775	1	30		KHEFRL
O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1cccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)n1	ZINC000073165412	562734369	/nfs/dbraw/zinc/73/43/69/562734369.db2.gz	LMUWOKDQRWCEQQ-UHFFFAOYSA-N	-2	0	603.270	3.994	1	30		KHEFRL
CCCCCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-]	ZINC000073197611	562735400	/nfs/dbraw/zinc/73/54/00/562735400.db2.gz	AKOKQFUJVXBCED-OALUTQOASA-N	-2	0	575.444	3.757	1	30		KHEFRL
C/C=C1/C(=O)C[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N1C	ZINC000095541472	562756142	/nfs/dbraw/zinc/75/61/42/562756142.db2.gz	YGPFHSIUUSEAMQ-RFFGMVOZSA-N	-2	0	766.933	3.666	1	30		KHEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1OC(=O)OC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000095544703	562757800	/nfs/dbraw/zinc/75/78/00/562757800.db2.gz	JIFNYYBTAGNTED-GMSBFNSGSA-N	-3	0	748.775	3.674	1	30		KHEFRL
CC(C)=C1C[C@@](CO)(COC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCOCCOCCOC(=O)N(CC(=O)[O-])CC(=O)[O-])cc4)cc3)cc2)OC1=O	ZINC000095606985	562782554	/nfs/dbraw/zinc/78/25/54/562782554.db2.gz	GYEOBZKKQGJLEG-VZUYHUTRSA-N	-2	0	797.810	3.677	1	30		KHEFRL
CC(C)=C1C[C@](CO)(COC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCOCCOCCOC(=O)N(CC(=O)[O-])CC(=O)[O-])cc4)cc3)cc2)OC1=O	ZINC000095606986	562782568	/nfs/dbraw/zinc/78/25/68/562782568.db2.gz	GYEOBZKKQGJLEG-QLKFWGTOSA-N	-2	0	797.810	3.677	1	30		KHEFRL
CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccc(Cl)s3)[C@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272845	562794268	/nfs/dbraw/zinc/79/42/68/562794268.db2.gz	JTJZGXVVDAEPIA-CYBMUJFWSA-N	-2	0	624.019	3.522	1	30		KHEFRL
CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccc(Cl)s3)[C@@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272846	562794259	/nfs/dbraw/zinc/79/42/59/562794259.db2.gz	JTJZGXVVDAEPIA-ZDUSSCGKSA-N	-2	0	624.019	3.522	1	30		KHEFRL
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C([O-])=C1C(=O)C=C[C@H](O)[C@]1(C)O3)C([O-])=C1C(=O)C=C[C@H](O)[C@]1(C)O2	ZINC000100091400	562806780	/nfs/dbraw/zinc/80/67/80/562806780.db2.gz	KMDRWTGFZLUZEY-NEUGYGHLSA-N	-2	0	546.528	3.535	1	30	in-vitro	KHEFRL
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C([O-])=C1C(=O)C=C[C@H](O)[C@]1(C)O3)C([O-])=C1C(=O)C=CC(=O)[C@]1(C)O2	ZINC000100091409	562806783	/nfs/dbraw/zinc/80/67/83/562806783.db2.gz	DRYAIORIKWDUCC-AHFZSLFQSA-N	-2	0	544.512	3.743	1	30	in-vitro	KHEFRL
O=C([O-])C(=O)CC(=O)c1cccc(OCc2cccc(COc3cccc(C(=O)CC(=O)C(=O)[O-])c3)c2)c1	ZINC000100837904	562808191	/nfs/dbraw/zinc/80/81/91/562808191.db2.gz	ZPPVQOGDDFBPBF-GACBQCINSA-N	-2	0	518.474	3.950	1	30		KHEFRL
O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccccc2COc2cccc(C(=O)CC(=O)C(=O)[O-])c2)c1	ZINC000100838241	562808218	/nfs/dbraw/zinc/80/82/18/562808218.db2.gz	QZYXVVTWBQELSX-GACBQCINSA-N	-2	0	518.474	3.950	1	30		KHEFRL
O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccc(COc3cccc(C(=O)CC(=O)C(=O)[O-])c3)cc2)c1	ZINC000100839138	562808181	/nfs/dbraw/zinc/80/81/81/562808181.db2.gz	HMWPACMOQISDPS-GACBQCINSA-N	-2	0	518.474	3.950	1	30		KHEFRL
CCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000105522127	562825399	/nfs/dbraw/zinc/82/53/99/562825399.db2.gz	VIHMYQDURXUULI-UFYCRDLUSA-N	-2	0	570.513	3.665	1	30		KHEFRL
CCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	ZINC000105522128	562825402	/nfs/dbraw/zinc/82/54/02/562825402.db2.gz	VIHMYQDURXUULI-AABGKKOBSA-N	-2	0	570.513	3.665	1	30		KHEFRL
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=N[O-])C1	ZINC000142839650	562834349	/nfs/dbraw/zinc/83/43/49/562834349.db2.gz	GAPRVZKWPDRAJA-FGYAAKKASA-N	-2	0	588.752	3.786	1	30		KHEFRL
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	562843217	/nfs/dbraw/zinc/84/32/17/562843217.db2.gz	WRLHYRADHSNDLJ-NKSNWBLISA-N	-2	0	708.669	3.515	1	30	in-vitro	KHEFRL
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	562843852	/nfs/dbraw/zinc/84/38/52/562843852.db2.gz	YBGFZNDZFDEJRN-NKSNWBLISA-N	-2	0	708.669	3.515	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)OCOC(=O)C(C)(C)C)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169307737	562853945	/nfs/dbraw/zinc/85/39/45/562853945.db2.gz	HSQBZGWKSSUMOP-VLHABOICSA-N	-2	0	804.883	3.889	1	30		KHEFRL
Nc1ccc(-c2ccc(N=Nc3c(O)c4c(N)cc(S(=O)(=O)[O-])cc4cc3S(=O)(=O)[O-])c(Cl)c2)cc1Cl	ZINC000169307987	562854001	/nfs/dbraw/zinc/85/40/01/562854001.db2.gz	XEYYBSNVSWTRJJ-HFTWOUSFSA-N	-2	0	583.431	3.965	1	30		KHEFRL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3c(F)c(F)c(-c4c(F)c(F)c(N)c(F)c4F)c(F)c3F)c(O)c12	ZINC000169307992	562853984	/nfs/dbraw/zinc/85/39/84/562853984.db2.gz	REQCUEVODFVEBU-UCMJSZAQSA-N	-2	0	658.461	3.771	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169318699	562856103	/nfs/dbraw/zinc/85/61/03/562856103.db2.gz	JGXWWVYYNSCGMC-DHLQHZAWSA-N	-3	0	678.772	3.581	1	30		KHEFRL
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O	ZINC000169346734	562861841	/nfs/dbraw/zinc/86/18/41/562861841.db2.gz	RVMAILYTHYEMAC-AETYNEKVSA-N	-2	0	532.586	3.947	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169362067	562864236	/nfs/dbraw/zinc/86/42/36/562864236.db2.gz	VEWKZFMGBFTAOD-PMHNSQJTSA-N	-3	0	722.781	3.718	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372081	562864822	/nfs/dbraw/zinc/86/48/22/562864822.db2.gz	FNWMULOHZKTYNX-WPCRSMQUSA-N	-3	0	678.772	3.869	1	30		KHEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372327	562864846	/nfs/dbraw/zinc/86/48/46/562864846.db2.gz	ZMRHSGJMTBTQDN-IQNGOXFBSA-N	-3	0	721.797	3.579	1	30		KHEFRL
COc1ccc(-c2c(C#N)c([S-])n(-c3ccc(S(=O)(=O)[N-]c4onc(C)c4C)cc3)c(=O)c2C#N)cc1	ZINC000299832191	562885757	/nfs/dbraw/zinc/88/57/57/562885757.db2.gz	SLAYETPBNVWXAZ-UHFFFAOYSA-N	-2	0	533.591	3.951	1	30		KHEFRL
C/C(=C\C(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]1C[C@@H]3O	ZINC000299853370	562891135	/nfs/dbraw/zinc/89/11/35/562891135.db2.gz	JIOHDKFTUOCBCY-DCFZXBADSA-N	-2	0	594.723	3.879	1	30		KHEFRL
C/C(=C\C(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]1C[C@@H]3O	ZINC000299853371	562891130	/nfs/dbraw/zinc/89/11/30/562891130.db2.gz	JIOHDKFTUOCBCY-LOZOOSMDSA-N	-2	0	594.723	3.879	1	30		KHEFRL
C/C(=C\C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]1C[C@@H]3O	ZINC000299853372	562891128	/nfs/dbraw/zinc/89/11/28/562891128.db2.gz	JIOHDKFTUOCBCY-UVENDRLPSA-N	-2	0	594.723	3.879	1	30		KHEFRL
C/C(=C\C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]1C[C@@H]3O	ZINC000299853373	562891120	/nfs/dbraw/zinc/89/11/20/562891120.db2.gz	JIOHDKFTUOCBCY-WYUWLNIWSA-N	-2	0	594.723	3.879	1	30		KHEFRL
CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)[O-])C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]12C	ZINC000473088521	562897292	/nfs/dbraw/zinc/89/72/92/562897292.db2.gz	IOWUVXAOWFISEL-PKNWOKOSSA-N	-2	0	716.821	3.762	1	30		KHEFRL
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCCC3)ccc1C2=N[O-])N1CCCCCC1	ZINC000474608545	562905499	/nfs/dbraw/zinc/90/54/99/562905499.db2.gz	MOYIFSUTROKLMV-UHFFFAOYSA-N	-2	0	560.698	3.583	1	30		KHEFRL
O=c1c(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000653726427	562909162	/nfs/dbraw/zinc/90/91/62/562909162.db2.gz	DLCHXTLEDVCSHY-ZXPTYKNPSA-N	-4	0	713.753	3.922	1	30		KHEFRL
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cc(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)c3=O)n2)cc1	ZINC000653726490	562909157	/nfs/dbraw/zinc/90/91/57/562909157.db2.gz	PDGIHDYBRWOGFC-MXNGAVTRSA-N	-4	0	743.779	3.931	1	30		KHEFRL
Cc1[n-]n(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(=O)c1N=Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21	ZINC000653726541	562909143	/nfs/dbraw/zinc/90/91/43/562909143.db2.gz	RGAIASASSNVRHL-OFWBYEQRSA-N	-4	0	719.679	3.913	1	30		KHEFRL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000653728106	562909311	/nfs/dbraw/zinc/90/93/11/562909311.db2.gz	QVYOIFXGFZEAHE-QLYXXIJNSA-N	-3	0	571.618	3.647	1	30		KHEFRL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc5c(c4)cc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])c3=O)n2)cc1	ZINC000653728134	562909321	/nfs/dbraw/zinc/90/93/21/562909321.db2.gz	XLNSPBHFSJIXEG-QYQHSDTDSA-N	-3	0	601.644	3.656	1	30		KHEFRL