smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1O/N=C/c1cc(I)c(O)c(I)c1	ZINC000013610932	561721900	/nfs/dbraw/zinc/72/19/00/561721900.db2.gz	PGWMOLLUILBUBV-REZTVBANSA-N	-1	1	509.037	3.713	1	30		KHEFMM
O=C([O-])c1cccc(O/N=C/c2cc(I)c(O)c(I)c2)c1	ZINC000013610965	561721879	/nfs/dbraw/zinc/72/18/79/561721879.db2.gz	HOTXJJRCIKRONG-REZTVBANSA-N	-1	1	509.037	3.713	1	30		KHEFMM
O=C([O-])c1ccc(O/N=C/c2cc(I)c(O)c(I)c2)cc1	ZINC000013610999	561721898	/nfs/dbraw/zinc/72/18/98/561721898.db2.gz	VUNLUQVPOUAIAE-REZTVBANSA-N	-1	1	509.037	3.713	1	30		KHEFMM
CCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)nc(SC)c2C(=O)[O-])cc1	ZINC000013741880	561726174	/nfs/dbraw/zinc/72/61/74/561726174.db2.gz	YLLBIXBDIFABPC-UHFFFAOYSA-N	-1	1	502.618	3.929	1	30		KHEFMM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C2=O	ZINC000013815140	561732004	/nfs/dbraw/zinc/73/20/04/561732004.db2.gz	IYCASXGXWCONCT-BJKOFHAPSA-N	-1	1	511.508	3.737	1	30		KHEFMM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC([O-])=NS(=O)(=O)c1ccc(C)cc1)C2=O	ZINC000013815140	561732003	/nfs/dbraw/zinc/73/20/03/561732003.db2.gz	IYCASXGXWCONCT-BJKOFHAPSA-N	-1	1	511.508	3.737	1	30		KHEFMM
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)[N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000013815148	561731999	/nfs/dbraw/zinc/73/19/99/561731999.db2.gz	PIORVNFUQCHYMH-XZOQPEGZSA-N	-1	1	501.488	3.847	1	30		KHEFMM
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC([O-])=NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000013815148	561731998	/nfs/dbraw/zinc/73/19/98/561731998.db2.gz	PIORVNFUQCHYMH-XZOQPEGZSA-N	-1	1	501.488	3.847	1	30		KHEFMM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C2=O	ZINC000013815151	561731989	/nfs/dbraw/zinc/73/19/89/561731989.db2.gz	YODJAGVPQJFBCG-PKTZIBPZSA-N	-1	1	515.471	3.568	1	30		KHEFMM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC([O-])=NS(=O)(=O)c1ccc(F)cc1)C2=O	ZINC000013815151	561731988	/nfs/dbraw/zinc/73/19/88/561731988.db2.gz	YODJAGVPQJFBCG-PKTZIBPZSA-N	-1	1	515.471	3.568	1	30		KHEFMM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C2=O	ZINC000013815159	561732027	/nfs/dbraw/zinc/73/20/27/561732027.db2.gz	IYCASXGXWCONCT-RPWUZVMVSA-N	-1	1	511.508	3.737	1	30		KHEFMM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC([O-])=NS(=O)(=O)c1ccc(C)cc1)C2=O	ZINC000013815159	561732026	/nfs/dbraw/zinc/73/20/26/561732026.db2.gz	IYCASXGXWCONCT-RPWUZVMVSA-N	-1	1	511.508	3.737	1	30		KHEFMM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C2=O	ZINC000013815163	561732020	/nfs/dbraw/zinc/73/20/20/561732020.db2.gz	YODJAGVPQJFBCG-XZOQPEGZSA-N	-1	1	515.471	3.568	1	30		KHEFMM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC([O-])=NS(=O)(=O)c1ccc(F)cc1)C2=O	ZINC000013815163	561732019	/nfs/dbraw/zinc/73/20/19/561732019.db2.gz	YODJAGVPQJFBCG-XZOQPEGZSA-N	-1	1	515.471	3.568	1	30		KHEFMM
CCCCc1nc([S@@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1	ZINC000026402607	561788768	/nfs/dbraw/zinc/78/87/68/561788768.db2.gz	YGZLBSNXCXQFNJ-QNGWXLTQSA-N	-1	1	560.698	3.979	1	30		KHEFMM
CCCCc1nc([S@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1	ZINC000026402611	561788786	/nfs/dbraw/zinc/78/87/86/561788786.db2.gz	YGZLBSNXCXQFNJ-DIPNUNPCSA-N	-1	1	560.698	3.979	1	30		KHEFMM
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc([N+](=O)[O-])cc3)CC2)=N/O)cc1	ZINC000026404510	561789471	/nfs/dbraw/zinc/78/94/71/561789471.db2.gz	ZKBDYHLEIFSGAK-QCKNELIISA-N	-1	1	575.553	3.745	1	30		KHEFMM
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc([N+](=O)[O-])cc3F)CC2)=N/O)cc1	ZINC000026404591	561789670	/nfs/dbraw/zinc/78/96/70/561789670.db2.gz	LGZAHDCUXHGNTK-FEZSWGLMSA-N	-1	1	593.543	3.884	1	30		KHEFMM
CCCCc1nc(S(C)(=O)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1	ZINC000026472968	561790747	/nfs/dbraw/zinc/79/07/47/561790747.db2.gz	ZRPHEZVXMGLNET-UHFFFAOYSA-N	-1	1	576.697	3.645	1	30		KHEFMM
COc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1	ZINC000026845790	561826564	/nfs/dbraw/zinc/82/65/64/561826564.db2.gz	XUABXVPVVXNKND-UHFFFAOYSA-N	-1	1	585.464	3.797	1	30		KHEFMM
COc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	ZINC000026845790	561826562	/nfs/dbraw/zinc/82/65/62/561826562.db2.gz	XUABXVPVVXNKND-UHFFFAOYSA-N	-1	1	585.464	3.797	1	30		KHEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n(CCC(CCOCc2ccccc2)CCOCc2ccccc2)c1=O	ZINC000027180046	561841651	/nfs/dbraw/zinc/84/16/51/561841651.db2.gz	PSTOAWNFVAVCON-UHFFFAOYSA-N	-1	1	517.630	3.875	1	30		KHEFMM
C#CCN(Cc1ccc2nc(CSc3nccc(=O)[n-]3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	ZINC000027754360	561883521	/nfs/dbraw/zinc/88/35/21/561883521.db2.gz	INTRMVJFHAUUKX-UHFFFAOYSA-N	-1	1	607.652	3.777	1	30		KHEFMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1	ZINC000027891687	561889961	/nfs/dbraw/zinc/88/99/61/561889961.db2.gz	OTTXBZBGRVLYFK-UHFFFAOYSA-N	-1	1	506.584	3.874	1	30		KHEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1	ZINC000027891687	561889959	/nfs/dbraw/zinc/88/99/59/561889959.db2.gz	OTTXBZBGRVLYFK-UHFFFAOYSA-N	-1	1	506.584	3.874	1	30		KHEFMM
COc1ccc(N(C([O-])=NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379054	561919896	/nfs/dbraw/zinc/91/98/96/561919896.db2.gz	AUIMOPBXQWSCMQ-FQEVSTJZSA-N	-1	1	641.150	3.821	1	30		KHEFMM
COc1ccc(N(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379054	561919894	/nfs/dbraw/zinc/91/98/94/561919894.db2.gz	AUIMOPBXQWSCMQ-FQEVSTJZSA-N	-1	1	641.150	3.821	1	30		KHEFMM
COc1ccc(N(C([O-])=NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379061	561919829	/nfs/dbraw/zinc/91/98/29/561919829.db2.gz	AUIMOPBXQWSCMQ-HXUWFJFHSA-N	-1	1	641.150	3.821	1	30		KHEFMM
COc1ccc(N(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379061	561919827	/nfs/dbraw/zinc/91/98/27/561919827.db2.gz	AUIMOPBXQWSCMQ-HXUWFJFHSA-N	-1	1	641.150	3.821	1	30		KHEFMM
CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710489	561951529	/nfs/dbraw/zinc/95/15/29/561951529.db2.gz	CDAXWGJBYYGYEO-UHFFFAOYSA-N	-1	1	519.317	3.983	1	30		KHEFMM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710489	561951527	/nfs/dbraw/zinc/95/15/27/561951527.db2.gz	CDAXWGJBYYGYEO-UHFFFAOYSA-N	-1	1	519.317	3.983	1	30		KHEFMM
CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710493	561951549	/nfs/dbraw/zinc/95/15/49/561951549.db2.gz	MQKSJSWNYYCHSE-UHFFFAOYSA-N	-1	1	519.317	3.983	1	30		KHEFMM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710493	561951547	/nfs/dbraw/zinc/95/15/47/561951547.db2.gz	MQKSJSWNYYCHSE-UHFFFAOYSA-N	-1	1	519.317	3.983	1	30		KHEFMM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=C1C(=O)[C@H](C)N(C)C1=O	ZINC000028972907	561986081	/nfs/dbraw/zinc/98/60/81/561986081.db2.gz	SESJSJKBVQSHHU-OFXORVNMSA-N	-1	1	585.779	3.532	1	30		KHEFMM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])[C@H](C)N(C)C1=O	ZINC000028972907	561986080	/nfs/dbraw/zinc/98/60/80/561986080.db2.gz	SESJSJKBVQSHHU-OFXORVNMSA-N	-1	1	585.779	3.532	1	30		KHEFMM
COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O	ZINC000029228220	562008770	/nfs/dbraw/zinc/00/87/70/562008770.db2.gz	GAPGTEABYQLRSA-NDHGSNPTSA-N	-1	1	545.470	3.821	1	30		KHEFMM
COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O	ZINC000029402099	562019823	/nfs/dbraw/zinc/01/98/23/562019823.db2.gz	GAPGTEABYQLRSA-JPQMIFPKSA-N	-1	1	545.470	3.821	1	30		KHEFMM
O=S(=O)(N=C([S-])Nc1ccc(Cl)cc1)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1	ZINC000040423045	562076143	/nfs/dbraw/zinc/07/61/43/562076143.db2.gz	PKNLLTRFMFCRHG-UHFFFAOYSA-N	-1	1	510.062	3.948	1	30		KHEFMM
O=S(=O)([N-]C(=S)Nc1ccc(Cl)cc1)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1	ZINC000040423045	562076142	/nfs/dbraw/zinc/07/61/42/562076142.db2.gz	PKNLLTRFMFCRHG-UHFFFAOYSA-N	-1	1	510.062	3.948	1	30		KHEFMM
Cc1ccc(NC([S-])=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865322	562081313	/nfs/dbraw/zinc/08/13/13/562081313.db2.gz	HCRUANGJEQQDTM-UHFFFAOYSA-N	-1	1	503.671	3.911	1	30		KHEFMM
Cc1ccc(NC(=S)[N-]S(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865322	562081312	/nfs/dbraw/zinc/08/13/12/562081312.db2.gz	HCRUANGJEQQDTM-UHFFFAOYSA-N	-1	1	503.671	3.911	1	30		KHEFMM
COc1ccc(NC([S-])=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865324	562081343	/nfs/dbraw/zinc/08/13/43/562081343.db2.gz	YZNAIBNZXOEVIS-UHFFFAOYSA-N	-1	1	519.670	3.611	1	30		KHEFMM
COc1ccc(NC(=S)[N-]S(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865324	562081342	/nfs/dbraw/zinc/08/13/42/562081342.db2.gz	YZNAIBNZXOEVIS-UHFFFAOYSA-N	-1	1	519.670	3.611	1	30		KHEFMM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=C1C(=O)[C@@H](C)N(C)C1=O	ZINC000043606505	562650204	/nfs/dbraw/zinc/65/02/04/562650204.db2.gz	SESJSJKBVQSHHU-GIFOAFKPSA-N	-1	1	585.779	3.532	1	30		KHEFMM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])[C@@H](C)N(C)C1=O	ZINC000043606505	562650203	/nfs/dbraw/zinc/65/02/03/562650203.db2.gz	SESJSJKBVQSHHU-GIFOAFKPSA-N	-1	1	585.779	3.532	1	30		KHEFMM
CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCC(=O)[C@H]1CCC(=O)O1	ZINC000043693292	562650819	/nfs/dbraw/zinc/65/08/19/562650819.db2.gz	QUZJPOUPBVGSQC-QGJKYZLESA-N	-1	1	556.766	3.899	1	30		KHEFMM
O=C([N-]CCc1nn[nH]n1)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	562651391	/nfs/dbraw/zinc/65/13/91/562651391.db2.gz	QSVFSHWTOSPRBZ-UHFFFAOYSA-N	-1	1	559.180	3.868	1	30		KHEFMM
C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(NC(C)C)cc(O)c1C2=O	ZINC000044265396	562652787	/nfs/dbraw/zinc/65/27/87/562652787.db2.gz	BVRIPPYPKBDWBV-ASISWNIKSA-N	-1	1	566.566	3.766	1	30		KHEFMM
C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)ccc1O	ZINC000049112129	562664546	/nfs/dbraw/zinc/66/45/46/562664546.db2.gz	ZYJAYPYOIZRNGL-YPZZKDGISA-N	-1	1	503.134	3.702	1	30		KHEFMM
C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)ccc1O	ZINC000049112130	562664549	/nfs/dbraw/zinc/66/45/49/562664549.db2.gz	ZYJAYPYOIZRNGL-KTMXNEEYSA-N	-1	1	503.134	3.702	1	30		KHEFMM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049679096	562668725	/nfs/dbraw/zinc/66/87/25/562668725.db2.gz	MZPKCSOECXTYLC-ICTDUYRTSA-N	-1	1	685.590	3.552	1	30		KHEFMM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049679620	562668932	/nfs/dbraw/zinc/66/89/32/562668932.db2.gz	AEAYDNFPSLYSOA-UIUQJESISA-N	-1	1	699.617	3.942	1	30		KHEFMM
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(N)cc3F)CC2)=N/O)cc1	ZINC000049820240	562686896	/nfs/dbraw/zinc/68/68/96/562686896.db2.gz	NRNDJPQSYSNQMD-IWBSIUBASA-N	-1	1	563.561	3.558	1	30		KHEFMM
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049841629	562688502	/nfs/dbraw/zinc/68/85/02/562688502.db2.gz	CQKCVPRMUKHPQV-CHQNGUEUSA-N	-1	1	649.789	3.919	1	30		KHEFMM
CC1CCC(NC([O-])=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000049878500	562690639	/nfs/dbraw/zinc/69/06/39/562690639.db2.gz	MNDAULMXDHEBME-UHFFFAOYSA-N	-1	1	558.520	3.741	1	30		KHEFMM
CC1CCC(NC(=O)[N-]S(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000049878500	562690638	/nfs/dbraw/zinc/69/06/38/562690638.db2.gz	MNDAULMXDHEBME-UHFFFAOYSA-N	-1	1	558.520	3.741	1	30		KHEFMM
Cc1c(Cl)nc(NC(=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	562699677	/nfs/dbraw/zinc/69/96/77/562699677.db2.gz	DCRCYENALZSKCI-PMACEKPBSA-N	-1	1	608.117	3.875	1	30		KHEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000058592645	562700630	/nfs/dbraw/zinc/70/06/30/562700630.db2.gz	LJFRAHGRNALJIJ-PSUVCQILSA-N	-1	1	636.127	3.660	1	30		KHEFMM
CCO/N=C1\c2ccccc2N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058598806	562700769	/nfs/dbraw/zinc/70/07/69/562700769.db2.gz	VEBMHVVUUGFXGR-AMDTVVDRSA-N	-1	1	587.677	3.731	1	30		KHEFMM
CCO/N=C1\c2cc(F)ccc2N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058602553	562700831	/nfs/dbraw/zinc/70/08/31/562700831.db2.gz	NQIZFASFSAUJHT-QHGJPMBXSA-N	-1	1	605.667	3.870	1	30		KHEFMM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=C1C(=O)[C@@H](C)N(C)C1=O	ZINC000058652750	562701323	/nfs/dbraw/zinc/70/13/23/562701323.db2.gz	SESJSJKBVQSHHU-FAPLLYSJSA-N	-1	1	585.779	3.532	1	30		KHEFMM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])[C@@H](C)N(C)C1=O	ZINC000058652750	562701322	/nfs/dbraw/zinc/70/13/22/562701322.db2.gz	SESJSJKBVQSHHU-FAPLLYSJSA-N	-1	1	585.779	3.532	1	30		KHEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000064361670	562704814	/nfs/dbraw/zinc/70/48/14/562704814.db2.gz	GDRIGOKZLLTQEC-YBPQSNLQSA-N	-1	1	606.101	3.651	1	30		KHEFMM
Cc1c(Cl)nc(NC(=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	562704879	/nfs/dbraw/zinc/70/48/79/562704879.db2.gz	DCRCYENALZSKCI-VQTJNVASSA-N	-1	1	608.117	3.875	1	30		KHEFMM
CS(=O)(=O)[N-]C(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1	ZINC000064548644	562707897	/nfs/dbraw/zinc/70/78/97/562707897.db2.gz	PISWOFOEBOEMFE-UHFFFAOYSA-N	-1	1	531.500	3.910	1	30		KHEFMM
CCO/N=C1\c2ccccc2N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064633779	562708923	/nfs/dbraw/zinc/70/89/23/562708923.db2.gz	VEBMHVVUUGFXGR-NCELHRPSSA-N	-1	1	587.677	3.731	1	30		KHEFMM
CCO/N=C1\c2cc(F)ccc2N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064633806	562708946	/nfs/dbraw/zinc/70/89/46/562708946.db2.gz	NQIZFASFSAUJHT-SYFLCEGRSA-N	-1	1	605.667	3.870	1	30		KHEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000072129318	562726434	/nfs/dbraw/zinc/72/64/34/562726434.db2.gz	LJFRAHGRNALJIJ-ROERJRBBSA-N	-1	1	636.127	3.660	1	30		KHEFMM
CCNC(=O)[N-]S(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC3(CC1)OCc1ccccc13)c2Nc1ccc(F)cc1C	ZINC000072316552	562733126	/nfs/dbraw/zinc/73/31/26/562733126.db2.gz	AOYUKGGFKUUXCA-UHFFFAOYSA-N	-1	1	607.668	3.794	1	30		KHEFMM
CCNC([O-])=NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC3(CC1)OCc1ccccc13)c2Nc1ccc(F)cc1C	ZINC000072316552	562733125	/nfs/dbraw/zinc/73/31/25/562733125.db2.gz	AOYUKGGFKUUXCA-UHFFFAOYSA-N	-1	1	607.668	3.794	1	30		KHEFMM
Cc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073276672	562737303	/nfs/dbraw/zinc/73/73/03/562737303.db2.gz	PSZPSXJSRBAYIG-UHFFFAOYSA-N	-1	1	537.801	3.925	1	30		KHEFMM
Cc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073276672	562737302	/nfs/dbraw/zinc/73/73/02/562737302.db2.gz	PSZPSXJSRBAYIG-UHFFFAOYSA-N	-1	1	537.801	3.925	1	30		KHEFMM
COc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073293196	562737529	/nfs/dbraw/zinc/73/75/29/562737529.db2.gz	MJLJBMHZYBLFAG-UHFFFAOYSA-N	-1	1	553.800	3.625	1	30		KHEFMM
COc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073293196	562737528	/nfs/dbraw/zinc/73/75/28/562737528.db2.gz	MJLJBMHZYBLFAG-UHFFFAOYSA-N	-1	1	553.800	3.625	1	30		KHEFMM
C=C1CC[C@@H]2[C@](C)(COC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	ZINC000084730281	562751639	/nfs/dbraw/zinc/75/16/39/562751639.db2.gz	QAVTXUJMRROXOC-SOIUAIKHSA-N	-1	1	547.670	3.598	1	30		KHEFMM
C=C1CC[C@@H]2[C@](C)(COC([O-])=NS(=O)(=O)c3ccc(C)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	ZINC000084730281	562751638	/nfs/dbraw/zinc/75/16/38/562751638.db2.gz	QAVTXUJMRROXOC-SOIUAIKHSA-N	-1	1	547.670	3.598	1	30		KHEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1	ZINC000095572567	562769464	/nfs/dbraw/zinc/76/94/64/562769464.db2.gz	YEEBLJFZYXYIOQ-UHFFFAOYSA-N	-1	1	502.619	3.529	1	30		KHEFMM
CC(=O)OC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc([O-])c(CC=C(C)C)c4O[C@]123	ZINC000095588223	562774582	/nfs/dbraw/zinc/77/45/82/562774582.db2.gz	XAUUFNQHVHEWRB-DROJVFFZSA-N	-1	1	508.567	3.980	1	30		KHEFMM
C=C(C(=O)[O-])[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1	ZINC000095591029	562775449	/nfs/dbraw/zinc/77/54/49/562775449.db2.gz	VMGFMOIZZDBILY-DMBLRCPMSA-N	-1	1	651.764	3.577	1	30		KHEFMM
CC(=O)OCC1C2COC3(CC=C(C)C)C(=O)C1C=C1C(=O)c4c(O)c(CC=C(C)C)c([O-])cc4OC123	ZINC000095592783	562776033	/nfs/dbraw/zinc/77/60/33/562776033.db2.gz	FJYQZSOKEMDMHD-DROJVFFZSA-N	-1	1	508.567	3.980	1	30		KHEFMM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC	ZINC000096902694	562797568	/nfs/dbraw/zinc/79/75/68/562797568.db2.gz	ZJMHBSMHAVKZSY-FPSDISKKSA-N	-1	1	614.754	3.847	1	30		KHEFMM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC	ZINC000096902915	562797728	/nfs/dbraw/zinc/79/77/28/562797728.db2.gz	ZJMHBSMHAVKZSY-CEXVJZLNSA-N	-1	1	614.754	3.847	1	30		KHEFMM
CC(C)c1c(=O)[nH]c(=O)n(COCCCc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1Cc1ccccc1	ZINC000100794849	562807964	/nfs/dbraw/zinc/80/79/64/562807964.db2.gz	OGPOTOTUCDSLMR-JLPGSUDCSA-N	-1	1	506.555	3.567	1	30		KHEFMM
Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1	ZINC000101110862	562809269	/nfs/dbraw/zinc/80/92/69/562809269.db2.gz	VAILRUBYKONNMR-CFRMEGHHSA-N	-1	1	506.555	3.751	1	30		KHEFMM
COC(=O)c1[n-]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2nc3ccccc3c-2c1C	ZINC000101410679	562810588	/nfs/dbraw/zinc/81/05/88/562810588.db2.gz	GSZSYXXNPJKGNG-UHFFFAOYSA-N	-1	1	523.549	3.647	1	30		KHEFMM
O=C([O-])C(O)=CC(=O)c1cc(NC(=O)C=Cc2ccc(O)c(O)c2)cc(NC(=O)C=Cc2ccc(O)c(O)c2)c1	ZINC000102260052	562813081	/nfs/dbraw/zinc/81/30/81/562813081.db2.gz	YGFYIHHUJRLZGZ-BRQHVMBBSA-N	-1	1	546.488	3.522	1	30		KHEFMM
CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1C=CC([O-])=C1C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C1=O	ZINC000103129000	562814363	/nfs/dbraw/zinc/81/43/63/562814363.db2.gz	GTLDOQDKEMOBRM-HGAUNCBKSA-N	-1	1	516.635	3.879	1	30		KHEFMM
CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1C=CC([O-])=C1C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C1=O	ZINC000103129003	562814372	/nfs/dbraw/zinc/81/43/72/562814372.db2.gz	GTLDOQDKEMOBRM-HVNBBVEWSA-N	-1	1	516.635	3.879	1	30		KHEFMM
CC(C)(C)C#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000103263630	562821757	/nfs/dbraw/zinc/82/17/57/562821757.db2.gz	CMHCVXHGXOKFNA-GOSISDBHSA-N	-1	1	564.552	3.905	1	30		KHEFMM
CC(C)(C)C#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000103263632	562821743	/nfs/dbraw/zinc/82/17/43/562821743.db2.gz	CMHCVXHGXOKFNA-SFHVURJKSA-N	-1	1	564.552	3.905	1	30		KHEFMM
C[C@@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1	ZINC000103268848	562822740	/nfs/dbraw/zinc/82/27/40/562822740.db2.gz	ORSMTWHWNMSKNS-OLZOCXBDSA-N	-1	1	534.495	3.776	1	30		KHEFMM
C[C@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1	ZINC000103268851	562822709	/nfs/dbraw/zinc/82/27/09/562822709.db2.gz	ORSMTWHWNMSKNS-STQMWFEESA-N	-1	1	534.495	3.776	1	30		KHEFMM
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[n-]c(=O)c1[C@H]2c1ccc(F)cc1	ZINC000103278926	562823355	/nfs/dbraw/zinc/82/33/55/562823355.db2.gz	LDKAKRDAYNOKEL-QFIPXVFZSA-N	-1	1	533.585	3.549	1	30		KHEFMM
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[n-]c(=O)c1[C@@H]2c1ccc(F)cc1	ZINC000103278928	562823387	/nfs/dbraw/zinc/82/33/87/562823387.db2.gz	LDKAKRDAYNOKEL-JOCHJYFZSA-N	-1	1	533.585	3.549	1	30		KHEFMM
CC(C)(O)CNC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F	ZINC000116402770	562829378	/nfs/dbraw/zinc/82/93/78/562829378.db2.gz	FQDWDKZDYQQCGX-UHFFFAOYSA-N	-1	1	594.528	3.988	1	30		KHEFMM
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=N[O-])C1	ZINC000142839650	562834350	/nfs/dbraw/zinc/83/43/50/562834350.db2.gz	GAPRVZKWPDRAJA-FGYAAKKASA-N	-1	1	588.752	3.786	1	30		KHEFMM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])[C@H](C)N(C)C1=O	ZINC000169364480	562864393	/nfs/dbraw/zinc/86/43/93/562864393.db2.gz	SESJSJKBVQSHHU-LUGUVARPSA-N	-1	1	585.779	3.532	1	30		KHEFMM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=C1C(=O)[C@H](C)N(C)C1=O	ZINC000169364480	562864392	/nfs/dbraw/zinc/86/43/92/562864392.db2.gz	SESJSJKBVQSHHU-LUGUVARPSA-N	-1	1	585.779	3.532	1	30		KHEFMM
N#Cc1c[n-]c(C(=O)Oc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1	ZINC000169701491	562868043	/nfs/dbraw/zinc/86/80/43/562868043.db2.gz	XVNSGZNKFBKEAK-UHFFFAOYSA-N	-1	1	517.630	3.886	1	30		KHEFMM
COc1cc(-c2nc(SCc3ccc(F)cc3)[n-]c(=NNC(N)=S)c2C#N)cc(OC)c1OC	ZINC000299863923	562893954	/nfs/dbraw/zinc/89/39/54/562893954.db2.gz	QHMXVVUJANHNJP-UHFFFAOYSA-N	-1	1	500.581	3.633	1	30		KHEFMM
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](NC(=O)OCC(F)(F)F)CC1)[N-]S2(=O)=O	ZINC000473114346	562898921	/nfs/dbraw/zinc/89/89/21/562898921.db2.gz	MWGJTTLXQUOTQV-QBNMFFNISA-N	-1	1	525.549	3.903	1	30		KHEFMM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(=O)[n-]2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000473129461	562900033	/nfs/dbraw/zinc/90/00/33/562900033.db2.gz	GUVBGAAMUUDQHR-HQLHNDLESA-N	-1	1	503.665	3.763	1	30		KHEFMM
O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCCC3)ccc1C2=N[O-])N1CCCCCC1	ZINC000474608545	562905500	/nfs/dbraw/zinc/90/55/00/562905500.db2.gz	MOYIFSUTROKLMV-UHFFFAOYSA-N	-1	1	560.698	3.583	1	30		KHEFMM
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2CC3)CC1	ZINC000474609767	562905645	/nfs/dbraw/zinc/90/56/45/562905645.db2.gz	UVDWAKWDRNTTML-UHFFFAOYSA-N	-1	1	545.727	3.853	1	30		KHEFMM
COc1ncc(-c2ccc3nccc(C#CCN(C)CCO)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000653697102	562907076	/nfs/dbraw/zinc/90/70/76/562907076.db2.gz	MQFMOGXEFVZESV-UHFFFAOYSA-N	-1	1	538.576	3.660	1	30		KHEFMM
CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1C(C)C	ZINC000653761927	562911409	/nfs/dbraw/zinc/91/14/09/562911409.db2.gz	XAGXOWPVBMHGEN-HMAPJEAMSA-N	-1	1	520.538	3.977	1	30		KHEFMM
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21	ZINC000653865336	562916219	/nfs/dbraw/zinc/91/62/19/562916219.db2.gz	JQITXIYNEKMBHV-VEHQPJHRSA-N	-1	1	610.715	3.801	1	30		KHEFMM
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21	ZINC000653865336	562916218	/nfs/dbraw/zinc/91/62/18/562916218.db2.gz	JQITXIYNEKMBHV-VEHQPJHRSA-N	-1	1	610.715	3.801	1	30		KHEFMM
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21	ZINC000653865375	562916182	/nfs/dbraw/zinc/91/61/82/562916182.db2.gz	XFVIGNOOIJCYQF-MMEBQRNWSA-N	-1	1	576.698	3.605	1	30		KHEFMM