smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C	ZINC000008436989	561705584	/nfs/dbraw/zinc/70/55/84/561705584.db2.gz	OXFYAOOMMKGGAI-JLTOUBQASA-N	0	1	509.684	3.398	1	30	in-vitro	KGEFMN
CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C	ZINC000008436989	561705582	/nfs/dbraw/zinc/70/55/82/561705582.db2.gz	OXFYAOOMMKGGAI-JLTOUBQASA-N	0	1	509.684	3.398	1	30	in-vitro	KGEFMN
C#CCN(Cc1ccc2nc(CNC)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	ZINC000013746454	561726661	/nfs/dbraw/zinc/72/66/61/561726661.db2.gz	ZMKKVZTYZQBAMN-UHFFFAOYSA-N	0	1	510.554	3.121	1	30		KGEFMN
N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1	ZINC000013809192	561731768	/nfs/dbraw/zinc/73/17/68/561731768.db2.gz	QCNCXPPJUJSUHJ-XMMPIXPASA-N	0	1	504.541	3.138	1	30		KGEFMN
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H](N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1	ZINC000013831544	561733405	/nfs/dbraw/zinc/73/34/05/561733405.db2.gz	BAJUDOGQIVHKTI-MRXNPFEDSA-N	0	1	505.950	3.006	1	30		KGEFMN
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000014235732	561738182	/nfs/dbraw/zinc/73/81/82/561738182.db2.gz	IBYMOKAONAMZRG-AAUSAPTBSA-N	0	1	565.748	3.461	1	30		KGEFMN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc([N-]S(=O)(=O)c3ccccc3)cc2Br)[NH2+]1	ZINC000014947604	561744866	/nfs/dbraw/zinc/74/48/66/561744866.db2.gz	ATYBKJSLBVYTSI-LQWHRVPQSA-N	0	1	533.448	3.264	1	30		KGEFMN
COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCN1CCN(C)CC1	ZINC000022451398	561759275	/nfs/dbraw/zinc/75/92/75/561759275.db2.gz	QGGPYEJZCHFGAW-UHFFFAOYSA-N	0	1	534.474	3.064	1	30		KGEFMN
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCN(c4ccccc4)CC3)C(=O)[O-])cc2)cc1	ZINC000026014149	561766153	/nfs/dbraw/zinc/76/61/53/561766153.db2.gz	GVUFJCREUUFMPP-NDEPHWFRSA-N	0	1	533.650	3.309	1	30		KGEFMN
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCN(c4ccccc4)CC3)C(=O)[O-])cc2)cc1	ZINC000026014156	561766129	/nfs/dbraw/zinc/76/61/29/561766129.db2.gz	GVUFJCREUUFMPP-MUUNZHRXSA-N	0	1	533.650	3.309	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(=O)NC	ZINC000026155485	561768117	/nfs/dbraw/zinc/76/81/17/561768117.db2.gz	RIMFTOHBLPPNOM-KRCBVYEFSA-N	0	1	636.838	3.109	1	30		KGEFMN
O=C(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO)NCCCCN1CCOCC1	ZINC000026387137	561784685	/nfs/dbraw/zinc/78/46/85/561784685.db2.gz	ARCVMPXMLFTEBX-PXJZQJOASA-N	0	1	650.261	3.365	1	30		KGEFMN
Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN2CCOCC2)cc1	ZINC000026397998	561787567	/nfs/dbraw/zinc/78/75/67/561787567.db2.gz	RHQDIPUHXQNFIY-IHLOFXLRSA-N	0	1	629.843	3.020	1	30		KGEFMN
COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)c2c(C)cccc2C(=O)NO)cc1	ZINC000026745086	561818623	/nfs/dbraw/zinc/81/86/23/561818623.db2.gz	SDPZKVFCJYXZLE-UHFFFAOYSA-N	0	1	524.643	3.270	1	30		KGEFMN
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1	ZINC000026753288	561820117	/nfs/dbraw/zinc/82/01/17/561820117.db2.gz	NNZVCFWWWKQTDA-UHFFFAOYSA-O	0	1	551.670	3.345	1	30		KGEFMN
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1	ZINC000026823463	581091326	/nfs/dbraw/zinc/09/13/26/581091326.db2.gz	DEOITIKIOZSSRR-UHFFFAOYSA-O	0	1	551.670	3.345	1	30		KGEFMN
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccc(Cl)cc1)C(=O)NO	ZINC000027081306	561835159	/nfs/dbraw/zinc/83/51/59/561835159.db2.gz	FOZOSRMLPGDMBZ-WOGVISRHSA-N	0	1	549.093	3.248	1	30		KGEFMN
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](C[P@](=O)([O-])O)cn1)c1ccc(F)cc1F	ZINC000027185838	561842528	/nfs/dbraw/zinc/84/25/28/561842528.db2.gz	KNMOIBBUGPMCTF-NPMXOYFQSA-O	0	1	532.489	3.271	1	30		KGEFMN
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](C[P@@](=O)([O-])O)cn1)c1ccc(F)cc1F	ZINC000027185838	561842527	/nfs/dbraw/zinc/84/25/27/561842527.db2.gz	KNMOIBBUGPMCTF-NPMXOYFQSA-O	0	1	532.489	3.271	1	30		KGEFMN
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027209131	561846678	/nfs/dbraw/zinc/84/66/78/561846678.db2.gz	AGNVQYRHDFXYKF-JGSPDANKSA-N	0	1	577.681	3.355	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC3=NC(NC(=N)N4CCC(C)CC4)=NC3=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000027210451	561847082	/nfs/dbraw/zinc/84/70/82/561847082.db2.gz	OGYQRGGCLKAOQM-MSWQDXEVSA-N	0	1	693.846	3.050	1	30		KGEFMN
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027210463	561847061	/nfs/dbraw/zinc/84/70/61/561847061.db2.gz	FREGHQKQLWGWHX-UDEADWOUSA-N	0	1	605.735	3.474	1	30		KGEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027210496	561847080	/nfs/dbraw/zinc/84/70/80/561847080.db2.gz	VMXXHKARGFATOU-MUYNKVOUSA-N	0	1	577.681	3.355	1	30		KGEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027210501	561847067	/nfs/dbraw/zinc/84/70/67/561847067.db2.gz	VMXXHKARGFATOU-NVOGRRDMSA-N	0	1	577.681	3.355	1	30		KGEFMN
COc1cc2c(cc1OCCN1CCSCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000027215107	561848111	/nfs/dbraw/zinc/84/81/11/561848111.db2.gz	JPUPKPIMQADTRZ-UHFFFAOYSA-N	0	1	533.658	3.292	1	30		KGEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027304627	561849362	/nfs/dbraw/zinc/84/93/62/561849362.db2.gz	WAXQESJXPPKIIV-AEFWYEPUSA-N	0	1	605.735	3.474	1	30		KGEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027304634	561849400	/nfs/dbraw/zinc/84/94/00/561849400.db2.gz	WAXQESJXPPKIIV-LVGDOYRLSA-N	0	1	605.735	3.474	1	30		KGEFMN
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC#N)C2	ZINC000027317971	561852065	/nfs/dbraw/zinc/85/20/65/561852065.db2.gz	WNJBAMXXDDUSRG-QTRWAJEPSA-N	0	1	512.720	3.238	1	30		KGEFMN
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCC#N)C2	ZINC000027317973	561852082	/nfs/dbraw/zinc/85/20/82/561852082.db2.gz	WNJBAMXXDDUSRG-FFMLRLECSA-N	0	1	512.720	3.238	1	30		KGEFMN
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1	ZINC000027405727	561855450	/nfs/dbraw/zinc/85/54/50/561855450.db2.gz	VKZMULLAGUUFSH-UNFRKHOWSA-N	0	1	577.726	3.053	1	30		KGEFMN
CC(C)(C)NC(=O)[C@H]1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1	ZINC000027405731	561855423	/nfs/dbraw/zinc/85/54/23/561855423.db2.gz	VKZMULLAGUUFSH-GCFVYEKYSA-N	0	1	577.726	3.053	1	30		KGEFMN
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)[C@@H]1c1ccc(F)c(F)c1	ZINC000027527164	561866655	/nfs/dbraw/zinc/86/66/55/561866655.db2.gz	UIJPUNVNCOWEMQ-RUZDIDTESA-N	0	1	552.582	3.272	1	30		KGEFMN
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)[C@H]1c1ccc(F)c(F)c1	ZINC000027527165	561866708	/nfs/dbraw/zinc/86/67/08/561866708.db2.gz	UIJPUNVNCOWEMQ-VWLOTQADSA-N	0	1	552.582	3.272	1	30		KGEFMN
COc1ccc(/C=C/C(=O)c2c(O)cc(OCC(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)cc2O)cc1O	ZINC000027551130	561867977	/nfs/dbraw/zinc/86/79/77/561867977.db2.gz	LCVAEGDZLGHZOT-VMPITWQZSA-N	0	1	608.644	3.457	1	30		KGEFMN
CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C	ZINC000027619225	561872275	/nfs/dbraw/zinc/87/22/75/561872275.db2.gz	KXLSGKXEVCCJPU-BPXGVECKSA-N	0	1	612.772	3.039	1	30		KGEFMN
C#CCN(Cc1ccc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	ZINC000027747717	561883077	/nfs/dbraw/zinc/88/30/77/561883077.db2.gz	PLMYSCHWIBCUFY-UHFFFAOYSA-N	0	1	579.661	3.149	1	30		KGEFMN
C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C	ZINC000027990200	561892999	/nfs/dbraw/zinc/89/29/99/561892999.db2.gz	ZFZUCSZEDBBENP-HPMAGDRPSA-N	0	1	664.848	3.422	1	30		KGEFMN
C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C	ZINC000027991903	561893188	/nfs/dbraw/zinc/89/31/88/561893188.db2.gz	ZFZUCSZEDBBENP-KLLDHOPQSA-N	0	1	664.848	3.422	1	30		KGEFMN
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1	ZINC000028231980	561909170	/nfs/dbraw/zinc/90/91/70/561909170.db2.gz	SOUVKJLYRGDDOT-VPYPWEPUSA-N	0	1	608.646	3.429	1	30		KGEFMN
CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1	ZINC000028331484	561912791	/nfs/dbraw/zinc/91/27/91/561912791.db2.gz	QSOMURLAWOWKJQ-DEOSSOPVSA-N	0	1	610.500	3.114	1	30		KGEFMN
CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1	ZINC000028331491	561912833	/nfs/dbraw/zinc/91/28/33/561912833.db2.gz	QSOMURLAWOWKJQ-XMMPIXPASA-N	0	1	610.500	3.114	1	30		KGEFMN
N#Cc1ccccc1N1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1	ZINC000028646750	561945276	/nfs/dbraw/zinc/94/52/76/561945276.db2.gz	ZPMLRLYIXVMETI-UHFFFAOYSA-N	0	1	523.081	3.287	1	30		KGEFMN
COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1	ZINC000028815992	561963566	/nfs/dbraw/zinc/96/35/66/561963566.db2.gz	ULUSKVQFHGQMCA-RDPSFJRHSA-N	0	1	563.684	3.338	1	30		KGEFMN
COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1	ZINC000028815994	561963652	/nfs/dbraw/zinc/96/36/52/561963652.db2.gz	ULUSKVQFHGQMCA-GBXCKJPGSA-N	0	1	563.684	3.338	1	30		KGEFMN
C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C	ZINC000028816953	561964460	/nfs/dbraw/zinc/96/44/60/561964460.db2.gz	LRLJIVMILJUGBU-ZYADHFCISA-N	0	1	679.862	3.444	1	30		KGEFMN
C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000028816962	561964444	/nfs/dbraw/zinc/96/44/44/561964444.db2.gz	NPLKRVKGYGQWKN-BBACVFHCSA-N	0	1	678.834	3.108	1	30		KGEFMN
C[C@]1(CC2CC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O	ZINC000028882724	561977242	/nfs/dbraw/zinc/97/72/42/561977242.db2.gz	QOTHIWUGEIDJTH-QHCPKHFHSA-N	0	1	501.586	3.181	1	30		KGEFMN
C[C@@]1(CC2CC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O	ZINC000028882730	561977274	/nfs/dbraw/zinc/97/72/74/561977274.db2.gz	QOTHIWUGEIDJTH-HSZRJFAPSA-N	0	1	501.586	3.181	1	30		KGEFMN
COc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)c1	ZINC000029040200	561990506	/nfs/dbraw/zinc/99/05/06/561990506.db2.gz	DDUHDVUYBDCHNW-UHFFFAOYSA-N	0	1	503.584	3.432	1	30		KGEFMN
COC[C@H]1OC(=O)C(CN2CCN(C3CCCCC3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029133967	562003835	/nfs/dbraw/zinc/00/38/35/562003835.db2.gz	ULLYDNVXDPYQCG-XBMOYTETSA-N	0	1	598.737	3.203	1	30		KGEFMN
COC(=O)CCCCCCCCCC(=O)CC(C)=C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000029336676	562014398	/nfs/dbraw/zinc/01/43/98/562014398.db2.gz	GVHRBOUPIQHONH-SXNJSUBRSA-N	0	1	512.684	3.487	1	30		KGEFMN
COC(=O)CCCCCCCCCC(=O)CC(C)=C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000029336680	562014414	/nfs/dbraw/zinc/01/44/14/562014414.db2.gz	GVHRBOUPIQHONH-FWBLWTHKSA-N	0	1	512.684	3.487	1	30		KGEFMN
C=C1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O	ZINC000029338995	562014807	/nfs/dbraw/zinc/01/48/07/562014807.db2.gz	SOWSWTQQDMLKKN-MYHRABSESA-N	0	1	637.778	3.261	1	30		KGEFMN
COC(=O)[C@H](Cc1ccc(OC(=O)C[C@@H](C)CCCC(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000029345473	562016142	/nfs/dbraw/zinc/01/61/42/562016142.db2.gz	LWEDDYPBBDFUAS-KNKUVARMSA-N	0	1	551.750	3.043	1	30		KGEFMN
COC(=O)[C@H](Cc1ccc(OC(=O)C[C@H](C)CCCC(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000029345477	562016101	/nfs/dbraw/zinc/01/61/01/562016101.db2.gz	LWEDDYPBBDFUAS-SXPAWZJZSA-N	0	1	551.750	3.043	1	30		KGEFMN
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1	ZINC000029560262	562032988	/nfs/dbraw/zinc/03/29/88/562032988.db2.gz	SOUVKJLYRGDDOT-TYPXCFOJSA-N	0	1	608.646	3.429	1	30		KGEFMN
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1	ZINC000029560265	562032932	/nfs/dbraw/zinc/03/29/32/562032932.db2.gz	SOUVKJLYRGDDOT-WENCSYSZSA-N	0	1	608.646	3.429	1	30		KGEFMN
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1	ZINC000029561206	562033169	/nfs/dbraw/zinc/03/31/69/562033169.db2.gz	SOUVKJLYRGDDOT-XJGOYTCSSA-N	0	1	608.646	3.429	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@](C)(O)c1ccccc1)C(=O)NCCC(C)C	ZINC000029569186	562035155	/nfs/dbraw/zinc/03/51/55/562035155.db2.gz	CKNFRFMXWDEGTE-CILKRHGOSA-N	0	1	595.785	3.269	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@](C)(O)c1ccccc1)C(=O)NCCC(C)C	ZINC000029569188	562035190	/nfs/dbraw/zinc/03/51/90/562035190.db2.gz	CKNFRFMXWDEGTE-UODPJZIASA-N	0	1	595.785	3.269	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@](C)(O)c1ccccc1)C(=O)NCCC(C)C	ZINC000029569190	562035168	/nfs/dbraw/zinc/03/51/68/562035168.db2.gz	CKNFRFMXWDEGTE-KCIBBDPESA-N	0	1	595.785	3.269	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@](C)(O)c1ccccc1)C(=O)NCCC(C)C	ZINC000029569193	562035177	/nfs/dbraw/zinc/03/51/77/562035177.db2.gz	CKNFRFMXWDEGTE-AGKKXDHOSA-N	0	1	595.785	3.269	1	30		KGEFMN
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NCCC(C)C	ZINC000029571955	562035863	/nfs/dbraw/zinc/03/58/63/562035863.db2.gz	JNEQDLOAUYUGFG-YDPTYEFTSA-N	0	1	636.838	3.109	1	30		KGEFMN
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)N(O)C4=O)O[C@H]1CO	ZINC000038151898	562066967	/nfs/dbraw/zinc/06/69/67/562066967.db2.gz	XAQRFDFZQIYNMK-RRBJNQGOSA-N	0	1	586.384	3.348	1	30		KGEFMN
COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1	ZINC000043569606	562649830	/nfs/dbraw/zinc/64/98/30/562649830.db2.gz	ULUSKVQFHGQMCA-HYBUGGRVSA-N	0	1	563.684	3.338	1	30		KGEFMN
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCN(C)CCc2ccccc2)nn1	ZINC000044307351	562653994	/nfs/dbraw/zinc/65/39/94/562653994.db2.gz	ROJCHVLEDBKAMR-RUJJQNLWSA-N	0	1	576.786	3.262	1	30		KGEFMN
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@H]3CCCO3)CC2)O1)n1cc(C#CCN(C)CCc2ccccc2)nn1	ZINC000044307359	562653985	/nfs/dbraw/zinc/65/39/85/562653985.db2.gz	ROJCHVLEDBKAMR-HNKJZSEPSA-N	0	1	576.786	3.262	1	30		KGEFMN
C=CC(=C[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]12C)C(C)=O	ZINC000044417701	562657145	/nfs/dbraw/zinc/65/71/45/562657145.db2.gz	PHXNLVUWPCOMGG-HSGILHHISA-N	0	1	540.609	3.389	1	30		KGEFMN
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC/C(=N/O)NC1	ZINC000045254030	562659828	/nfs/dbraw/zinc/65/98/28/562659828.db2.gz	MUGPTOFDMJRFRI-XFAFFCHDSA-N	0	1	502.606	3.327	1	30		KGEFMN
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=O)N2CCN(CCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1	ZINC000045352470	562661742	/nfs/dbraw/zinc/66/17/42/562661742.db2.gz	GFVGBXORTTXGMI-UHFFFAOYSA-N	0	1	516.023	3.098	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	ZINC000049637668	562667563	/nfs/dbraw/zinc/66/75/63/562667563.db2.gz	BMKVJAXXBOWJEE-BPFVPZITSA-N	0	1	567.764	3.251	1	30	in-vitro	KGEFMN
N#Cc1cccc(S(=O)(=O)N2C[C@H]([NH+]3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049679767	562668969	/nfs/dbraw/zinc/66/89/69/562668969.db2.gz	ZVYKWIXTSCOLQS-NYMACZPPSA-N	0	1	671.563	3.162	1	30		KGEFMN
CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)[O-])cc4)c3)nn2CCC[NH+]2CCOCC2)C1	ZINC000049695507	562670646	/nfs/dbraw/zinc/67/06/46/562670646.db2.gz	PBRIHCPTNZTDEJ-UHFFFAOYSA-N	0	1	583.110	3.342	1	30		KGEFMN
C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	ZINC000049739409	562673443	/nfs/dbraw/zinc/67/34/43/562673443.db2.gz	JXCXOWJDFSXNQD-LDHOEMRISA-N	0	1	652.826	3.376	1	30		KGEFMN
O=C(NCC/N=C/c1cc(I)cc(I)c1O)c1ccccc1O	ZINC000049756331	562674937	/nfs/dbraw/zinc/67/49/37/562674937.db2.gz	CDKZGNZJYGVGRN-DJKKODMXSA-N	0	1	536.107	3.156	1	30		KGEFMN
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(N)=O	ZINC000049780305	562681574	/nfs/dbraw/zinc/68/15/74/562681574.db2.gz	IHDMWNLIQTVTPU-CHQNGUEUSA-N	0	1	648.805	3.319	1	30		KGEFMN
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)NO	ZINC000049780315	562681583	/nfs/dbraw/zinc/68/15/83/562681583.db2.gz	LLZWUKUGWSBQPG-CHQNGUEUSA-N	0	1	664.804	3.339	1	30		KGEFMN
CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000049780496	562681818	/nfs/dbraw/zinc/68/18/18/562681818.db2.gz	PUYLOEIRYPDFJO-CHQNGUEUSA-N	0	1	651.724	3.031	1	30	in-vitro	KGEFMN
C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	ZINC000049794055	562685372	/nfs/dbraw/zinc/68/53/72/562685372.db2.gz	QOUMTYQPKUYBSJ-YWOIOTBYSA-N	0	1	638.799	3.034	1	30		KGEFMN
CCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2)cc1	ZINC000049872500	562690049	/nfs/dbraw/zinc/69/00/49/562690049.db2.gz	LKIPSYLMJNHCQL-IAPPQJPRSA-N	0	1	554.651	3.137	1	30		KGEFMN
CCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2)cc1	ZINC000049872501	562690091	/nfs/dbraw/zinc/69/00/91/562690091.db2.gz	LKIPSYLMJNHCQL-XCZPVHLTSA-N	0	1	554.651	3.137	1	30		KGEFMN
C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	ZINC000049888617	562691340	/nfs/dbraw/zinc/69/13/40/562691340.db2.gz	QOUMTYQPKUYBSJ-NBQPNFJYSA-N	0	1	638.799	3.034	1	30		KGEFMN
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NS(C)(=O)=O	ZINC000053294273	562697300	/nfs/dbraw/zinc/69/73/00/562697300.db2.gz	WNXZWPZAKWARGG-UHFFFAOYSA-N	0	1	523.663	3.404	1	30		KGEFMN
CO/N=C1\c2ccccc2N(CC[N@@H+](C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058583582	562700117	/nfs/dbraw/zinc/70/01/17/562700117.db2.gz	FZBPCNUFGBSWBC-RJGPGHDHSA-N	0	1	573.650	3.341	1	30		KGEFMN
CO/N=C1\c2cc(F)ccc2N(CC[N@@H+](C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058638890	562701213	/nfs/dbraw/zinc/70/12/13/562701213.db2.gz	SUXIIPMUHXBLRJ-MBVJQJHBSA-N	0	1	591.640	3.480	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	ZINC000060184564	562702637	/nfs/dbraw/zinc/70/26/37/562702637.db2.gz	OBUIQEYZGMZXPJ-NPQHDNJNSA-N	0	1	565.748	3.459	1	30		KGEFMN
CO/N=C1\c2ccccc2N(CC[N@@H+](C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064373306	562704847	/nfs/dbraw/zinc/70/48/47/562704847.db2.gz	FZBPCNUFGBSWBC-HTDYCKGMSA-N	0	1	573.650	3.341	1	30		KGEFMN
CO/N=C1\c2cc(F)ccc2N(CC[N@@H+](C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064436555	562705193	/nfs/dbraw/zinc/70/51/93/562705193.db2.gz	SUXIIPMUHXBLRJ-RFADVIPLSA-N	0	1	591.640	3.480	1	30		KGEFMN
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)OCC)C(=O)OCC)C(=O)[O-]	ZINC000066113568	562712240	/nfs/dbraw/zinc/71/22/40/562712240.db2.gz	SCWXWAKOBNTJAK-ZRBLBEILSA-N	0	1	557.729	3.366	1	30		KGEFMN
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C(=O)OCC)C(=O)OCC)C(=O)[O-]	ZINC000066113571	562712230	/nfs/dbraw/zinc/71/22/30/562712230.db2.gz	SCWXWAKOBNTJAK-YTFSRNRJSA-N	0	1	557.729	3.366	1	30		KGEFMN
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)OCC)C(=O)OCC)C(=O)[O-]	ZINC000066113574	562712221	/nfs/dbraw/zinc/71/22/21/562712221.db2.gz	SCWXWAKOBNTJAK-ZLNRFVROSA-N	0	1	557.729	3.366	1	30		KGEFMN
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H]([NH3+])C(=O)OCC)C(=O)OCC)C(=O)[O-]	ZINC000066113575	562712247	/nfs/dbraw/zinc/71/22/47/562712247.db2.gz	SCWXWAKOBNTJAK-DNVJHFABSA-N	0	1	557.729	3.366	1	30		KGEFMN
COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1	ZINC000068045187	562715729	/nfs/dbraw/zinc/71/57/29/562715729.db2.gz	BJIOETDXHXZDRQ-LEAFIULHSA-N	0	1	506.603	3.267	1	30		KGEFMN
COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1	ZINC000068045191	562715703	/nfs/dbraw/zinc/71/57/03/562715703.db2.gz	OKHKINWJYOOKOF-GGXMVOPNSA-N	0	1	520.630	3.309	1	30		KGEFMN
COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1	ZINC000071295370	562717209	/nfs/dbraw/zinc/71/72/09/562717209.db2.gz	HHHCYGBOSKGTCM-UHFFFAOYSA-N	0	1	582.627	3.262	1	30		KGEFMN
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C	ZINC000071295739	562717310	/nfs/dbraw/zinc/71/73/10/562717310.db2.gz	QQJXFTZFVZPYLG-UHFFFAOYSA-N	0	1	538.574	3.246	1	30		KGEFMN
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C	ZINC000071317452	562718238	/nfs/dbraw/zinc/71/82/38/562718238.db2.gz	JPBNLFIIFNMMLS-WNJJXGMVSA-N	0	1	541.714	3.423	1	30		KGEFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)OCc1ccccc1	ZINC000072175771	562731440	/nfs/dbraw/zinc/73/14/40/562731440.db2.gz	FXYUMIIREBWCBP-FMYROPPKSA-N	0	1	583.714	3.405	1	30		KGEFMN
CN1CCN(Cn2nc(CN3C(=O)CSc4ccccc43)n(/N=C/c3ccc([N+](=O)[O-])cc3)c2=S)CC1	ZINC000072181756	562732801	/nfs/dbraw/zinc/73/28/01/562732801.db2.gz	QATVLXJQWDCFDS-AFUMVMLFSA-N	0	1	538.659	3.048	1	30		KGEFMN
CC[C@H]1OC(=O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000084811191	562753028	/nfs/dbraw/zinc/75/30/28/562753028.db2.gz	IBYMOKAONAMZRG-BILGPGINSA-N	0	1	565.748	3.461	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000095542260	562756598	/nfs/dbraw/zinc/75/65/98/562756598.db2.gz	CWOWLQJMKXVHID-SPLMQCMISA-N	0	1	733.896	3.208	1	30		KGEFMN
O=C(CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C(=O)N1)N1CCNCC1	ZINC000095546500	562758503	/nfs/dbraw/zinc/75/85/03/562758503.db2.gz	LCWWOMJWYGNKJF-IARZGTGTSA-N	0	1	772.744	3.395	1	30		KGEFMN
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cccnn3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C	ZINC000095551672	562760388	/nfs/dbraw/zinc/76/03/88/562760388.db2.gz	PXQRIOKLJDWFMH-IPSKWSHTSA-N	0	1	799.894	3.437	1	30		KGEFMN
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cnc(N)nc3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C	ZINC000095551709	562760414	/nfs/dbraw/zinc/76/04/14/562760414.db2.gz	DJVLOGGDZBEZDU-PTKZZZCPSA-N	0	1	814.909	3.019	1	30		KGEFMN
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3ncccn3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C	ZINC000095551716	562760411	/nfs/dbraw/zinc/76/04/11/562760411.db2.gz	OIAIKCUWBVWYHF-HTHCEACKSA-N	0	1	799.894	3.437	1	30		KGEFMN
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC	ZINC000095559265	562762687	/nfs/dbraw/zinc/76/26/87/562762687.db2.gz	AHOQTHOMZURIQZ-MBTHVWNTSA-N	0	1	565.587	3.032	1	30		KGEFMN
CCOC(=O)c1ccccc1Cn1c(NN=Cc2cc(OCC)c(OCC)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000095559691	562762811	/nfs/dbraw/zinc/76/28/11/562762811.db2.gz	NDOLNKDIKVVLKH-LJUMEUDFSA-N	0	1	592.653	3.301	1	30		KGEFMN
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc(OCC)c1OCC	ZINC000095560404	562763004	/nfs/dbraw/zinc/76/30/04/562763004.db2.gz	BUKVYGDYSCZALQ-MWLSYYOVSA-N	0	1	534.617	3.433	1	30		KGEFMN
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc(OCC)c1OCC	ZINC000095560769	562763154	/nfs/dbraw/zinc/76/31/54/562763154.db2.gz	STRKLZZRUJVFCZ-NTFVMDSBSA-N	0	1	520.590	3.124	1	30		KGEFMN
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2OC)cc(OCC)c1OCC	ZINC000095563150	562763923	/nfs/dbraw/zinc/76/39/23/562763923.db2.gz	OYEJHXDWNLENSY-MWLSYYOVSA-N	0	1	550.616	3.133	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095568030	562766265	/nfs/dbraw/zinc/76/62/65/562766265.db2.gz	AWBBMFXXCINDIY-SBZVUBOMSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095568044	562766297	/nfs/dbraw/zinc/76/62/97/562766297.db2.gz	AWBBMFXXCINDIY-CTWZREHQSA-N	0	1	549.693	3.391	1	30		KGEFMN
Cn1nc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1	ZINC000095581843	562772339	/nfs/dbraw/zinc/77/23/39/562772339.db2.gz	SWWHQLAUNHTMIH-UHFFFAOYSA-N	0	1	512.540	3.207	1	30		KGEFMN
Cn1nc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn21	ZINC000095582600	562772615	/nfs/dbraw/zinc/77/26/15/562772615.db2.gz	QAZSOKNYSVTMPH-UHFFFAOYSA-N	0	1	537.550	3.273	1	30		KGEFMN
Cn1nc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	ZINC000095582613	562772617	/nfs/dbraw/zinc/77/26/17/562772617.db2.gz	KZYSNMDDKMTSHZ-UHFFFAOYSA-N	0	1	537.550	3.273	1	30		KGEFMN
Cn1nc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12	ZINC000095583238	562772865	/nfs/dbraw/zinc/77/28/65/562772865.db2.gz	WCWDBZHYAHZGNZ-UHFFFAOYSA-N	0	1	537.550	3.273	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095598719	562777528	/nfs/dbraw/zinc/77/75/28/562777528.db2.gz	AWBBMFXXCINDIY-SGQNLQFHSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095599063	562777721	/nfs/dbraw/zinc/77/77/21/562777721.db2.gz	SKMQGQQMIDBVBZ-AFKLWXAFSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095603367	562780490	/nfs/dbraw/zinc/78/04/90/562780490.db2.gz	SKMQGQQMIDBVBZ-SBZVUBOMSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095603421	562780540	/nfs/dbraw/zinc/78/05/40/562780540.db2.gz	SKMQGQQMIDBVBZ-SGQNLQFHSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095603740	562780646	/nfs/dbraw/zinc/78/06/46/562780646.db2.gz	AWBBMFXXCINDIY-RLPNJSHFSA-N	0	1	549.693	3.391	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095605416	562781528	/nfs/dbraw/zinc/78/15/28/562781528.db2.gz	AWBBMFXXCINDIY-VDWGHMIBSA-N	0	1	549.693	3.391	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C/[C@H]1CO	ZINC000095606819	562782433	/nfs/dbraw/zinc/78/24/33/562782433.db2.gz	XIINMIRHUOSDMU-CDWNXELZSA-N	0	1	702.886	3.406	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C/[C@@H]1CO	ZINC000095606820	562782442	/nfs/dbraw/zinc/78/24/42/562782442.db2.gz	XIINMIRHUOSDMU-HRVZXDKGSA-N	0	1	702.886	3.406	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/[C@H]1CO	ZINC000095606853	562782458	/nfs/dbraw/zinc/78/24/58/562782458.db2.gz	WVMMMKMDEHZXBV-NOLZVWDPSA-N	0	1	732.912	3.285	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/[C@@H]1CO	ZINC000095606854	562782464	/nfs/dbraw/zinc/78/24/64/562782464.db2.gz	WVMMMKMDEHZXBV-LHZGREBUSA-N	0	1	732.912	3.285	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/[C@H]1CO	ZINC000095612795	562785825	/nfs/dbraw/zinc/78/58/25/562785825.db2.gz	WVMMMKMDEHZXBV-HUUYEZCHSA-N	0	1	732.912	3.285	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/[C@@H]1CO	ZINC000095612796	562785821	/nfs/dbraw/zinc/78/58/21/562785821.db2.gz	WVMMMKMDEHZXBV-JMGAOMCCSA-N	0	1	732.912	3.285	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C/[C@H]1CO	ZINC000095612880	562785877	/nfs/dbraw/zinc/78/58/77/562785877.db2.gz	XIINMIRHUOSDMU-KKVBMCGMSA-N	0	1	702.886	3.406	1	30		KGEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C/[C@@H]1CO	ZINC000095612881	562785884	/nfs/dbraw/zinc/78/58/84/562785884.db2.gz	XIINMIRHUOSDMU-FDUSLTBASA-N	0	1	702.886	3.406	1	30		KGEFMN
COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095735578	562788745	/nfs/dbraw/zinc/78/87/45/562788745.db2.gz	AWBBMFXXCINDIY-AFKLWXAFSA-N	0	1	549.693	3.391	1	30		KGEFMN
C=CC(=C[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]12C)C(C)=O	ZINC000095913940	560056240	/nfs/dbraw/zinc/05/62/40/560056240.db2.gz	PHXNLVUWPCOMGG-MEDRBEFNSA-N	0	1	540.609	3.389	1	30	biogenic,in-vitro	KGEFMN
CN1CCN(CCNC(=O)c2cc3c(NCCNc4ccc(C#N)cn4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1	ZINC000096167597	562790512	/nfs/dbraw/zinc/79/05/12/562790512.db2.gz	XPXISBBLUNSHKM-UHFFFAOYSA-N	0	1	593.523	3.471	1	30		KGEFMN
CN(c1ccccc1C#Cc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)S(C)(=O)=O	ZINC000096169710	562790753	/nfs/dbraw/zinc/79/07/53/562790753.db2.gz	USDFFZWOOPVYAY-UHFFFAOYSA-N	0	1	515.643	3.020	1	30		KGEFMN
CN(c1ccccc1C#Cc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12)S(C)(=O)=O	ZINC000096169712	562790767	/nfs/dbraw/zinc/79/07/67/562790767.db2.gz	CGYGVRWLPAUQAP-UHFFFAOYSA-N	0	1	515.643	3.020	1	30		KGEFMN
CC[C@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269981	562793097	/nfs/dbraw/zinc/79/30/97/562793097.db2.gz	ODSOYVBTFLGOHM-KRWDZBQOSA-N	0	1	503.993	3.119	1	30		KGEFMN
CC[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269982	562793102	/nfs/dbraw/zinc/79/31/02/562793102.db2.gz	ODSOYVBTFLGOHM-QGZVFWFLSA-N	0	1	503.993	3.119	1	30		KGEFMN
C[C@H](Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269985	562793093	/nfs/dbraw/zinc/79/30/93/562793093.db2.gz	YDJOCTZRWDYNJT-JTQLQIEISA-N	0	1	524.411	3.382	1	30		KGEFMN
C[C@@H](Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269986	562793117	/nfs/dbraw/zinc/79/31/17/562793117.db2.gz	YDJOCTZRWDYNJT-SNVBAGLBSA-N	0	1	524.411	3.382	1	30	in-vitro	KGEFMN
C#CCN(Cc1cc2c(cc1Br)nc(CN1CCN(C)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1	ZINC000096283430	562794852	/nfs/dbraw/zinc/79/48/52/562794852.db2.gz	IEPROPISBJVPKK-UHFFFAOYSA-N	0	1	628.575	3.408	1	30		KGEFMN
CC1(C)CC=C(c2cc([C@@]3(O)C[C@]4(CO)C=C[C@](CO)(C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	ZINC000100619435	562807162	/nfs/dbraw/zinc/80/71/62/562807162.db2.gz	XZKAQASUSWAVOC-KUMHGWDASA-N	0	1	504.587	3.157	1	30		KGEFMN
C=CCNC1=C2C[C@@H](C)C[C@H](OC)/C(=N/O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000101179061	562809714	/nfs/dbraw/zinc/80/97/14/562809714.db2.gz	IVFLPHZXVYBNAV-IOYLMVANSA-N	0	1	598.697	3.007	1	30		KGEFMN
COCCN1CCN(CCO/N=C2\c3ccccc3N\C2=C2/C(=O)Nc3cc(Br)ccc32)CC1	ZINC000101182810	562809738	/nfs/dbraw/zinc/80/97/38/562809738.db2.gz	HUDVRTTVWXVPMO-HLDOLBPXSA-N	0	1	526.435	3.223	1	30		KGEFMN
C=CCNc1nccc(-c2nc([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)[nH]c2-c2ccc(F)cc2)n1	ZINC000101346829	562810388	/nfs/dbraw/zinc/81/03/88/562810388.db2.gz	YDLZOFRFZNDZIO-OJBMAJLDSA-N	0	1	508.554	3.181	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(C)C)=C(C[C@@H](C)C[C@H](OC)/C(=N\O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000101489125	562810958	/nfs/dbraw/zinc/81/09/58/562810958.db2.gz	ALUHWHWCGADXIZ-LMDJLJKTSA-N	0	1	600.713	3.229	1	30		KGEFMN
CCOC(=O)[C@H](Cc1ccccc1)NC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000101601256	562811370	/nfs/dbraw/zinc/81/13/70/562811370.db2.gz	AZJFZJNUCHZQTF-DETRERSUSA-N	0	1	519.550	3.333	1	30		KGEFMN
O=C1C(=Nn2c(=S)[nH]nc2CCc2ccccc2)c2cc(Br)ccc2N1CN1CCOCC1	ZINC000103169293	562814772	/nfs/dbraw/zinc/81/47/72/562814772.db2.gz	YGOVFYUDTKSCOJ-MEFGMAGPSA-N	0	1	527.448	3.377	1	30		KGEFMN
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(NN)c1[C@H]2c1ccc(F)cc1	ZINC000103280772	562823530	/nfs/dbraw/zinc/82/35/30/562823530.db2.gz	QRDFQXSXUXGMCB-FQEVSTJZSA-N	0	1	508.579	3.476	1	30		KGEFMN
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(NN)c1[C@@H]2c1ccc(F)cc1	ZINC000103280775	562823520	/nfs/dbraw/zinc/82/35/20/562823520.db2.gz	QRDFQXSXUXGMCB-HXUWFJFHSA-N	0	1	508.579	3.476	1	30		KGEFMN
C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1	ZINC000116815740	562829564	/nfs/dbraw/zinc/82/95/64/562829564.db2.gz	IBLWQMSABLXXHK-XMMPIXPASA-N	0	1	522.049	3.321	1	30		KGEFMN
CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1	ZINC000118155273	562830228	/nfs/dbraw/zinc/83/02/28/562830228.db2.gz	PDYACZOXYJHNLY-UHFFFAOYSA-N	0	1	515.540	3.490	1	30		KGEFMN
CN1CCN([C@@H]2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1	ZINC000141662786	562833700	/nfs/dbraw/zinc/83/37/00/562833700.db2.gz	LDQUSNZOWDCLCI-JOCHJYFZSA-N	0	1	530.654	3.389	1	30		KGEFMN
CN1CCN([C@H]2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1	ZINC000141662993	562833687	/nfs/dbraw/zinc/83/36/87/562833687.db2.gz	LDQUSNZOWDCLCI-QFIPXVFZSA-N	0	1	530.654	3.389	1	30		KGEFMN
CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148726594	562841666	/nfs/dbraw/zinc/84/16/66/562841666.db2.gz	VXSYXESJOLXABR-UHFFFAOYSA-N	0	1	514.605	3.159	1	30		KGEFMN
CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1	ZINC000148975658	562842068	/nfs/dbraw/zinc/84/20/68/562842068.db2.gz	SSAOLUQEPNDEQO-UHFFFAOYSA-N	0	1	526.641	3.028	1	30		KGEFMN
COc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	ZINC000149201922	562842454	/nfs/dbraw/zinc/84/24/54/562842454.db2.gz	WCYXNADXJFLPLU-UHFFFAOYSA-N	0	1	500.559	3.040	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)N(Cc2ccccn2)C2=CC(O)=C(N)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150354815	562843292	/nfs/dbraw/zinc/84/32/92/562843292.db2.gz	DBBNZDGIEHMDIB-QAWIFESGSA-N	0	1	636.746	3.028	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN(C)C)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150542998	562844275	/nfs/dbraw/zinc/84/42/75/562844275.db2.gz	NQXKQKWONPHLNV-YXLCPCIBSA-N	0	1	706.837	3.254	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)c1ccc[nH]1)C2=O	ZINC000150550227	562844547	/nfs/dbraw/zinc/84/45/47/562844547.db2.gz	TUYKSAMBDYYZQM-RDHBKKRVSA-N	0	1	666.816	3.003	1	30		KGEFMN
C=CCO/N=C1\[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H]1OC)C2=O	ZINC000150567603	562845025	/nfs/dbraw/zinc/84/50/25/562845025.db2.gz	SNESYZVYQIKSCU-UXDPHYSRSA-N	0	1	669.820	3.111	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150583286	562845647	/nfs/dbraw/zinc/84/56/47/562845647.db2.gz	JMGSZEXIVUMSFX-IJBYWTDCSA-N	0	1	697.796	3.073	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)N(CC(=O)c2ccccc2)C2=CC(O)=C(N)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150588394	562845976	/nfs/dbraw/zinc/84/59/76/562845976.db2.gz	KSDNJSVPSZWIHX-SMJZNAQXSA-N	0	1	663.768	3.316	1	30		KGEFMN
COc1ccccc1C(=O)CN1C(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C=C2C(=O)C1=CC(O)=C2N	ZINC000150592945	562846361	/nfs/dbraw/zinc/84/63/61/562846361.db2.gz	ZZULGADRSJHFNH-SQHWOLALSA-N	0	1	693.794	3.325	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C2=CC(O)=C(N)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150615347	562848797	/nfs/dbraw/zinc/84/87/97/562848797.db2.gz	VGKFGXFMEABSKJ-IYJGGFDWSA-N	0	1	708.765	3.224	1	30		KGEFMN
COc1ccc(C(=O)CN2C(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C=C3C(=O)C2=CC(O)=C3N)cc1	ZINC000150618208	562848845	/nfs/dbraw/zinc/84/88/45/562848845.db2.gz	UACXMFOFYRXNAC-ORHUXBEASA-N	0	1	693.794	3.325	1	30		KGEFMN
CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C	ZINC000167291803	562850704	/nfs/dbraw/zinc/85/07/04/562850704.db2.gz	FQKXMZUUDWLOCG-UHFFFAOYSA-N	0	1	528.632	3.467	1	30		KGEFMN
CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000167390377	562850750	/nfs/dbraw/zinc/85/07/50/562850750.db2.gz	HZFUJVGFYOVEHB-UHFFFAOYSA-N	0	1	510.642	3.328	1	30		KGEFMN
N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1	ZINC000168609502	562851474	/nfs/dbraw/zinc/85/14/74/562851474.db2.gz	DGHLJYVTMZZXAM-IRXDYDNUSA-N	0	1	540.999	3.357	1	30		KGEFMN
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C)[C@H]1O	ZINC000169309239	562854298	/nfs/dbraw/zinc/85/42/98/562854298.db2.gz	XWFUEZZTOIQGNH-WBQXONPISA-N	0	1	790.860	3.489	1	30		KGEFMN
CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	ZINC000169309272	562854312	/nfs/dbraw/zinc/85/43/12/562854312.db2.gz	CMRLUPNJGYYDEC-HFLUAYLVSA-N	0	1	711.846	3.067	1	30		KGEFMN
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](N(C)C)[C@H]1O	ZINC000169309279	562854316	/nfs/dbraw/zinc/85/43/16/562854316.db2.gz	UZJLWKDRKBTRKX-OAEBRMQMSA-N	0	1	725.873	3.313	1	30		KGEFMN
N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	ZINC000169321193	562856619	/nfs/dbraw/zinc/85/66/19/562856619.db2.gz	WSZIZNDNKSRCPT-FMYROPPKSA-N	0	1	583.714	3.405	1	30		KGEFMN
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C#N)ccc1OCc1cn(CCF)nn1)CC2	ZINC000169344542	562861425	/nfs/dbraw/zinc/86/14/25/562861425.db2.gz	DVMINNFDUQCPAD-UHFFFAOYSA-N	0	1	536.608	3.284	1	30		KGEFMN
COc1cc2c(cc1OC)C[N@@H+](CCCCNC(=O)c1cc(C#N)ccc1OCc1cn(CCF)nn1)CC2	ZINC000169344542	562861424	/nfs/dbraw/zinc/86/14/24/562861424.db2.gz	DVMINNFDUQCPAD-UHFFFAOYSA-N	0	1	536.608	3.284	1	30		KGEFMN
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C	ZINC000169354140	562863621	/nfs/dbraw/zinc/86/36/21/562863621.db2.gz	JPBNLFIIFNMMLS-LITSAYRRSA-N	0	1	541.714	3.423	1	30		KGEFMN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@]12C=CC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@@H]1[N@H+](CC1CC1)CC[C@@]532	ZINC000169371021	562864780	/nfs/dbraw/zinc/86/47/80/562864780.db2.gz	ZJKCEVULTASPKD-XVKKPKLGSA-N	0	1	513.550	3.047	1	30		KGEFMN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc([NH+]3CCCCC3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694105	562865181	/nfs/dbraw/zinc/86/51/81/562865181.db2.gz	OHFHZSYMGYDOPP-JRWQFMTASA-N	0	1	712.914	3.404	1	30		KGEFMN
CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000169697495	562866447	/nfs/dbraw/zinc/86/64/47/562866447.db2.gz	RKESSKDDZCZKCI-UHFFFAOYSA-N	0	1	520.634	3.367	1	30		KGEFMN
COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F	ZINC000169697521	562866473	/nfs/dbraw/zinc/86/64/73/562866473.db2.gz	RQSUKLKCLGXZQU-UHFFFAOYSA-N	0	1	533.532	3.245	1	30		KGEFMN
CCC[C@@H](NC(=O)N1CC(=[NH+]N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707571	562870051	/nfs/dbraw/zinc/87/00/51/562870051.db2.gz	NPZDHLGHZLJYNN-XMSQKQJNSA-N	0	1	559.067	3.346	1	30		KGEFMN
CCC[C@@H](NC(=O)N1CC(=[NH+]N(C)C)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707572	562870053	/nfs/dbraw/zinc/87/00/53/562870053.db2.gz	NPZDHLGHZLJYNN-PGRDOPGGSA-N	0	1	559.067	3.346	1	30		KGEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=C(c3ccccc3)C(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000198957044	562872855	/nfs/dbraw/zinc/87/28/55/562872855.db2.gz	MLMOPACGBHSUFP-OJKXMHDGSA-N	0	1	692.854	3.441	1	30		KGEFMN
N#C[C@H]1C[C@@H](N2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000221149631	562878826	/nfs/dbraw/zinc/87/88/26/562878826.db2.gz	MOKWSWWQPAFYBD-DFHZNHDVSA-N	0	1	528.532	3.296	1	30		KGEFMN
N#C[C@H]1C[C@H](N2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000221149732	562878802	/nfs/dbraw/zinc/87/88/02/562878802.db2.gz	MOKWSWWQPAFYBD-DZASIIFFSA-N	0	1	528.532	3.296	1	30		KGEFMN
N#C[C@H]1C[C@@H](N2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000222976385	562880018	/nfs/dbraw/zinc/88/00/18/562880018.db2.gz	MOKWSWWQPAFYBD-ZLHSVIROSA-N	0	1	528.532	3.296	1	30		KGEFMN
N#C[C@H]1C[C@H](N2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000222976440	562879991	/nfs/dbraw/zinc/87/99/91/562879991.db2.gz	MOKWSWWQPAFYBD-UMHPPVOVSA-N	0	1	528.532	3.296	1	30		KGEFMN
CN1CCN(Cc2cccc(C(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@H]5[C@@H](O)C[C@]43C)c2)CC1	ZINC000253633781	562882086	/nfs/dbraw/zinc/88/20/86/562882086.db2.gz	IPTBIUVHYZODEB-BIVUMOPVSA-N	0	1	576.734	3.170	1	30		KGEFMN
CN1CCN(Cc2cccc(C(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@H]5[C@H](O)C[C@@]43C)c2)CC1	ZINC000253633786	562882106	/nfs/dbraw/zinc/88/21/06/562882106.db2.gz	IPTBIUVHYZODEB-KKNATJEUSA-N	0	1	576.734	3.170	1	30		KGEFMN
CN1CCN(Cc2cccc(C(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@H]5[C@@H](O)C[C@@]43C)c2)CC1	ZINC000253633789	562882100	/nfs/dbraw/zinc/88/21/00/562882100.db2.gz	IPTBIUVHYZODEB-ONUNTGQPSA-N	0	1	576.734	3.170	1	30		KGEFMN
CN1CCN(Cc2cccc(C(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@H]5[C@H](O)C[C@]43C)c2)CC1	ZINC000253633792	562882104	/nfs/dbraw/zinc/88/21/04/562882104.db2.gz	IPTBIUVHYZODEB-RMHLXWNFSA-N	0	1	576.734	3.170	1	30		KGEFMN
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)N(O)C4=O)O[C@H]1CO	ZINC000253648770	562882621	/nfs/dbraw/zinc/88/26/21/562882621.db2.gz	XAQRFDFZQIYNMK-CAISYNGASA-N	0	1	586.384	3.348	1	30		KGEFMN
CO[C@H]1[C@H](O)[C@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)N(O)C4=O)O[C@H]1CO	ZINC000253648776	562882633	/nfs/dbraw/zinc/88/26/33/562882633.db2.gz	XAQRFDFZQIYNMK-OMIPMBFTSA-N	0	1	586.384	3.348	1	30		KGEFMN
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)N(O)C4=O)O[C@H]1CO	ZINC000253648781	562882626	/nfs/dbraw/zinc/88/26/26/562882626.db2.gz	XAQRFDFZQIYNMK-ZIHHNUEISA-N	0	1	586.384	3.348	1	30		KGEFMN
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cncc(F)c3)CC2)cn1	ZINC000299825484	562883557	/nfs/dbraw/zinc/88/35/57/562883557.db2.gz	CWQYZMULMRJRJO-UHFFFAOYSA-N	0	1	580.486	3.083	1	30		KGEFMN
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cnccc3F)CC2)cn1	ZINC000299827423	562884128	/nfs/dbraw/zinc/88/41/28/562884128.db2.gz	JBLAWJGQYWDPGI-UHFFFAOYSA-N	0	1	580.486	3.083	1	30		KGEFMN
Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c(C(F)(F)F)n1	ZINC000299830443	562885270	/nfs/dbraw/zinc/88/52/70/562885270.db2.gz	VLJLOCMHMHDVCX-UHFFFAOYSA-N	0	1	633.497	3.301	1	30		KGEFMN
CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1	ZINC000299835144	562886792	/nfs/dbraw/zinc/88/67/92/562886792.db2.gz	LUHJTZQBKQQNIT-UHFFFAOYSA-N	0	1	519.429	3.464	1	30		KGEFMN
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3c(cccc3F)[nH]2)o1	ZINC000299851167	562890684	/nfs/dbraw/zinc/89/06/84/562890684.db2.gz	AHSNQEQSNWQRDX-HXUWFJFHSA-N	0	1	550.572	3.133	1	30		KGEFMN
COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C#N	ZINC000299855511	562891671	/nfs/dbraw/zinc/89/16/71/562891671.db2.gz	BFVYILGFEODFHY-UHFFFAOYSA-N	0	1	500.559	3.040	1	30		KGEFMN
COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N	ZINC000299860433	562892948	/nfs/dbraw/zinc/89/29/48/562892948.db2.gz	JJAVZBMRFRBWDW-UHFFFAOYSA-N	0	1	500.559	3.040	1	30		KGEFMN
CC=CC=Cc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(OC)cc(O)c1C2=O	ZINC000377842371	562896313	/nfs/dbraw/zinc/89/63/13/562896313.db2.gz	GYMHKAVOBCFPRB-ABUMUNDQSA-N	0	1	539.496	3.367	1	30		KGEFMN
CC=CC=Cc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(OC)cc(O)c1C2=O	ZINC000377842372	562896333	/nfs/dbraw/zinc/89/63/33/562896333.db2.gz	GYMHKAVOBCFPRB-MHSJTTIKSA-N	0	1	539.496	3.367	1	30		KGEFMN
C[C@]12C[C@@](O)(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCC(C)(C)CC4)c3)C[C@](C)(O1)[C@@H](O)[C@H]2O	ZINC000473233299	562904564	/nfs/dbraw/zinc/90/45/64/562904564.db2.gz	OZISNDAKDZFUNQ-GBXCTUMCSA-N	0	1	506.603	3.378	1	30		KGEFMN
N#Cc1ccc(OCCN(CCOc2ccc(C#N)cc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1	ZINC000653775538	562911930	/nfs/dbraw/zinc/91/19/30/562911930.db2.gz	QGYGWUGNRLSVOA-UHFFFAOYSA-N	0	1	521.533	3.144	1	30		KGEFMN
CN(C)c1ccc(-c2nc(NNc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)[nH]c(=O)c2C#N)cc1	ZINC000653836209	562914708	/nfs/dbraw/zinc/91/47/08/562914708.db2.gz	GXEWZHYCWKTGEG-UHFFFAOYSA-N	0	1	523.604	3.073	1	30		KGEFMN
C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(C#Cc3cccnc3)cc2C1=O	ZINC000061922547	562703330	/nfs/dbraw/zinc/70/33/30/562703330.db2.gz	XTWZIVUPDNYJMX-IZVMNLJQSA-N	0	1	502.590	3.368	3	30		KGEFMN
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000061922739	562703412	/nfs/dbraw/zinc/70/34/12/562703412.db2.gz	ZBCREHINDTUCBX-BUEREQSYSA-N	0	1	528.671	3.468	3	30		KGEFMN