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(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1	ZINC000001494141	561676468	/nfs/dbraw/zinc/67/64/68/561676468.db2.gz	NBRBWZJMBITNBC-UHFFFAOYSA-N	0	0	500.495	3.654	10	30		KHEERN
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@@]12OC(c1ccc(Cl)cc1)=CC2=O	ZINC000001651672	561678667	/nfs/dbraw/zinc/67/86/67/561678667.db2.gz	FHEXWFBUXUHTOJ-MNHALERFSA-N	0	0	529.328	3.644	10	30		KHEERN
CC[C@@H](C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OC(=O)Cc1ccccc1	ZINC000004097878	565087069	/nfs/dbraw/zinc/08/70/69/565087069.db2.gz	RWBRLONUEAWHRE-ALSVDESPSA-N	0	0	608.728	3.893	10	30	biogenic,in-vitro	KHEERN
CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000004212867	561694271	/nfs/dbraw/zinc/69/42/71/561694271.db2.gz	DDIWRLSEGOVQQD-BJRLRHTOSA-N	0	0	528.573	3.924	10	30	in-man	KHEERN
COc1c2[nH]c(C(=O)N3CCc4c5cc(C(=O)N6C[C@H]7C[C@]78c7c(C)c[nH]c7C(=O)C=C68)[nH]c5c(OC)c(O)c43)cc2c2c(c1O)N(C(N)=O)CC2	ZINC000004214250	561694281	/nfs/dbraw/zinc/69/42/81/561694281.db2.gz	UOWVMDUEMSNCAV-WYENRQIDSA-N	0	0	703.712	3.852	10	30	in-vitro	KHEERN
C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCC(C)CC1	ZINC000004237020	552452388	/nfs/dbraw/zinc/45/23/88/552452388.db2.gz	LYVNDCBHKGWDCT-BTMGPYGNSA-N	0	0	505.681	3.942	10	30	biogenic	KHEERN
C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1	ZINC000008214396	561705113	/nfs/dbraw/zinc/70/51/13/561705113.db2.gz	CGSGRJNIABXQJQ-NSCQCFIPSA-N	0	0	648.749	3.704	10	30		KHEERN
[O-]c1c(I)cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)cc1I	ZINC000008398825	552999794	/nfs/dbraw/zinc/99/97/94/552999794.db2.gz	WJFBCONSAHYRGH-SRZZPIQSSA-N	0	0	533.151	3.762	10	30		KHEERN
COc1cc(CN=Nc2n[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c([N+](=O)[O-])cc1O	ZINC000020228001	553616448	/nfs/dbraw/zinc/61/64/48/553616448.db2.gz	YCEUPVCPFQCHKA-LIMNOBDPSA-N	0	0	511.442	3.623	10	30		KHEERN
CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1	ZINC000020608684	553678107	/nfs/dbraw/zinc/67/81/07/553678107.db2.gz	XEPDTJURMVQOFY-XQNSMLJCSA-N	0	0	504.569	3.970	10	30		KHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	ZINC000020609369	553678407	/nfs/dbraw/zinc/67/84/07/553678407.db2.gz	WDNBHSVPAFOFDJ-WOVYWWTOSA-N	0	0	522.392	3.642	10	30		KHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	ZINC000020609380	553678422	/nfs/dbraw/zinc/67/84/22/553678422.db2.gz	MYGMDXLQIZRDEE-CKBSFLJSSA-N	0	0	522.392	3.642	10	30		KHEERN
N#Cc1cnn2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)CC=C2c1cccc(C(F)(F)F)c1	ZINC000022442861	553742357	/nfs/dbraw/zinc/74/23/57/553742357.db2.gz	KVRVFYBZHKPBDB-UHFFFAOYSA-N	0	0	506.532	3.827	10	30	investigational	KHEERN
CCC/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O	ZINC000030726781	562036089	/nfs/dbraw/zinc/03/60/89/562036089.db2.gz	ALKHEZOKTHCOBM-MGZHOKCZSA-N	0	0	512.643	3.849	10	30	biogenic,in-vitro	KHEERN
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1ccccc1	ZINC000038578848	562072162	/nfs/dbraw/zinc/07/21/62/562072162.db2.gz	LIOIGKLWXFXXEG-ZNZIZOMTSA-N	0	0	509.647	3.785	10	30		KHEERN
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1C(=O)NC(=O)C1O	ZINC000040682934	562078952	/nfs/dbraw/zinc/07/89/52/562078952.db2.gz	UEEPXKQHXIKFJU-FIQDUBKJSA-N	0	0	501.664	3.577	10	30		KHEERN
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1	ZINC000042804888	554296686	/nfs/dbraw/zinc/29/66/86/554296686.db2.gz	PFRKTXMXGDERHT-UCDUEDMDSA-N	0	0	598.822	3.646	10	30	in-vitro	KHEERN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](N)C(C)C	ZINC000044360354	562655592	/nfs/dbraw/zinc/65/55/92/562655592.db2.gz	RVFUPBDRJITFOE-ILTOYGKPSA-N	0	0	566.651	3.736	10	30		KHEERN
O=C1c2cccc3cc(OS(=O)(=O)c4ccccc4)cc(c32)C(=O)N1OS(=O)(=O)c1ccccc1	ZINC000048524109	554322024	/nfs/dbraw/zinc/32/20/24/554322024.db2.gz	ONDBGQGJUSOKSG-UHFFFAOYSA-N	0	0	509.517	3.524	10	30		KHEERN
COCCOCCOCCOCCOC(=O)OCn1ccc(=NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1	ZINC000056898867	562697862	/nfs/dbraw/zinc/69/78/62/562697862.db2.gz	RXXJCNMVVRGOJB-UHFFFAOYSA-N	0	0	636.146	3.915	10	30	in-man	KHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000059064499	554371754	/nfs/dbraw/zinc/37/17/54/554371754.db2.gz	NHOIBRJOQAYBJT-YKAYWHEFSA-N	0	0	540.609	3.922	10	30	in-vitro	KHEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000059245735	554386327	/nfs/dbraw/zinc/38/63/27/554386327.db2.gz	UJDJLZINFVKBBH-XZOQPEGZSA-N	0	0	579.718	3.554	10	30		KHEERN
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000059245736	554386340	/nfs/dbraw/zinc/38/63/40/554386340.db2.gz	UJDJLZINFVKBBH-PKTZIBPZSA-N	0	0	579.718	3.554	10	30		KHEERN
C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	ZINC000068056958	554538136	/nfs/dbraw/zinc/53/81/36/554538136.db2.gz	CVBALRXHSITZGC-PVGNLWKZSA-N	0	0	602.809	3.927	10	30	biogenic	KHEERN
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	ZINC000072332862	553650297	/nfs/dbraw/zinc/65/02/97/553650297.db2.gz	GHZYCHXISZLQFT-NNNBRRCSSA-N	0	0	584.750	3.719	10	30	biogenic	KHEERN
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000072332863	553650337	/nfs/dbraw/zinc/65/03/37/553650337.db2.gz	GHZYCHXISZLQFT-IOHKBZQQSA-N	0	0	584.750	3.719	10	30	biogenic	KHEERN
C#C[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)ccc4[C@H]3CC[C@@]21C	ZINC000077292090	553659313	/nfs/dbraw/zinc/65/93/13/553659313.db2.gz	ZXMVMOYDVQLQJF-IFWVSRNCSA-N	0	0	654.709	3.550	10	30	in-vitro	KHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C=O)C=CC(=O)[C@]12C	ZINC000077311551	553662702	/nfs/dbraw/zinc/66/27/02/553662702.db2.gz	KTZMJZLZKQMODA-AGKCECBESA-N	0	0	510.583	3.948	10	30	in-vitro	KHEERN
C#C[C@@]1(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C	ZINC000077313341	553664553	/nfs/dbraw/zinc/66/45/53/553664553.db2.gz	WSARSYAEMGZMDS-VHPSLLQTSA-N	0	0	654.709	3.550	10	30	in-vitro	KHEERN
COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	ZINC000085594316	553684861	/nfs/dbraw/zinc/68/48/61/553684861.db2.gz	KXYWXCIDKNDYTK-AGQWPSIZSA-N	0	0	586.722	3.970	10	30	biogenic	KHEERN
COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	ZINC000085594318	553685105	/nfs/dbraw/zinc/68/51/05/553685105.db2.gz	KXYWXCIDKNDYTK-ONCCNQNUSA-N	0	0	586.722	3.970	10	30	biogenic	KHEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000094303160	553695841	/nfs/dbraw/zinc/69/58/41/553695841.db2.gz	KMEDRLKZJVKQTB-YEVXLQQISA-N	0	0	777.864	3.772	10	30	in-vitro	KHEERN
C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](O)[C@H]1OC(C)=O	ZINC000095610375	562784344	/nfs/dbraw/zinc/78/43/44/562784344.db2.gz	GLYDSECXZWCLMS-RWMROPJHSA-N	0	0	779.836	3.850	10	30		KHEERN
C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1	ZINC000095613658	291799916	/nfs/dbraw/zinc/79/99/16/291799916.db2.gz	QSCIDKJZGZYKSP-KCCIQLONSA-N	0	0	816.853	3.887	10	30		KHEERN
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	ZINC000095627837	553706195	/nfs/dbraw/zinc/70/61/95/553706195.db2.gz	ANZJBCHSOXCCRQ-FKUXLPTCSA-N	0	0	738.300	3.834	10	30	in-vitro	KHEERN
COC(=C1C(=O)C(OC)=C(OC)C1=O)C1C(OC)=C[C@H](c2ccccc2)C2(C(=O)C(OC)=C(OC)C2=O)[C@@H]1c1ccccc1	ZINC000096023909	553723581	/nfs/dbraw/zinc/72/35/81/553723581.db2.gz	LCIXMPUYUMOMIA-JCTONOIOSA-N	0	0	600.620	3.913	10	30	biogenic	KHEERN
Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])CCCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)ccc12	ZINC000096307253	553749435	/nfs/dbraw/zinc/74/94/35/553749435.db2.gz	TUBIJMCTIUBMPU-SFHVURJKSA-N	0	0	531.610	3.757	10	30		KHEERN
CCCS(=O)(=O)N1CCN(c2nc(CC#N)nc(C(F)(F)F)c2Cc2cccc(Cl)c2)CC1	ZINC000096316749	553749847	/nfs/dbraw/zinc/74/98/47/553749847.db2.gz	PSPZGJYKEFTKBT-UHFFFAOYSA-N	0	0	501.962	3.667	10	30		KHEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC[C@H](O)CO)OC[C@H](O)CO	ZINC000100043555	554192920	/nfs/dbraw/zinc/19/29/20/554192920.db2.gz	DDGZYFYNZJZWRV-TWJOJJKGSA-N	0	0	506.721	3.899	10	30		KHEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@H](O)CO)OC[C@H](O)CO	ZINC000100043558	554192876	/nfs/dbraw/zinc/19/28/76/554192876.db2.gz	DDGZYFYNZJZWRV-CYXNTTPDSA-N	0	0	506.721	3.899	10	30		KHEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC[C@@H](O)CO)OC[C@H](O)CO	ZINC000100043562	554192894	/nfs/dbraw/zinc/19/28/94/554192894.db2.gz	DDGZYFYNZJZWRV-JIMJEQGWSA-N	0	0	506.721	3.899	10	30		KHEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@@H](O)CO)OC[C@H](O)CO	ZINC000100043568	554192926	/nfs/dbraw/zinc/19/29/26/554192926.db2.gz	DDGZYFYNZJZWRV-NXCFDTQHSA-N	0	0	506.721	3.899	10	30		KHEERN
COC1=C(OC)C(=O)C2(C1=O)C(OC)=C[C@H](c1ccccc1)C1(C(=O)C(OC)=C(OC)C1=O)C(OC)=C[C@@H]2c1ccccc1	ZINC000100059438	554197941	/nfs/dbraw/zinc/19/79/41/554197941.db2.gz	OASRMBZSJNAYKB-FGZHOGPDSA-N	0	0	600.620	3.913	10	30	biogenic	KHEERN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2[C@H](c2ccccn2)N1	ZINC000100393492	554368001	/nfs/dbraw/zinc/36/80/01/554368001.db2.gz	FYOYVFZYPSNUBX-ZJOUEHCJSA-N	0	0	519.435	3.764	10	30		KHEERN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2[C@H](c2ccccn2)N1	ZINC000100393497	554367953	/nfs/dbraw/zinc/36/79/53/554367953.db2.gz	FYOYVFZYPSNUBX-ZVDOUQERSA-N	0	0	519.435	3.764	10	30		KHEERN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2[C@H](c2ccccn2)N1	ZINC000100393501	554367969	/nfs/dbraw/zinc/36/79/69/554367969.db2.gz	FYOYVFZYPSNUBX-DYXWJJEUSA-N	0	0	519.435	3.764	10	30		KHEERN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2[C@H](c2ccccn2)N1	ZINC000100393506	554367925	/nfs/dbraw/zinc/36/79/25/554367925.db2.gz	FYOYVFZYPSNUBX-SBHAEUEKSA-N	0	0	519.435	3.764	10	30		KHEERN
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000100942971	554533038	/nfs/dbraw/zinc/53/30/38/554533038.db2.gz	UJDJLZINFVKBBH-DHIUTWEWSA-N	0	0	579.718	3.554	10	30		KHEERN
C=CCN(C(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1)c1ccccc1	ZINC000101325898	554728928	/nfs/dbraw/zinc/72/89/28/554728928.db2.gz	WTXVXCDSBCYHDS-UHFFFAOYSA-N	0	0	546.487	3.978	10	30		KHEERN
COc1ccc(C(NCCc2c(C)[nH]c3ccc(Br)cc32)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	ZINC000101381411	554748401	/nfs/dbraw/zinc/74/84/01/554748401.db2.gz	YDATUONCTPLYHN-QYQHSDTDSA-N	0	0	525.403	3.946	10	30		KHEERN
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2C#N)cc(OC)c1OC	ZINC000103551046	555443769	/nfs/dbraw/zinc/44/37/69/555443769.db2.gz	XHODNUXZCXULPU-UHFFFAOYSA-N	0	0	562.627	3.680	10	30		KHEERN
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(I)cc2)C1	ZINC000103621497	555456725	/nfs/dbraw/zinc/45/67/25/555456725.db2.gz	OGBNLNIMKVAVHR-BFTFCADCSA-N	0	0	613.478	3.915	10	30		KHEERN
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(I)cc2)C1	ZINC000103621499	555456717	/nfs/dbraw/zinc/45/67/17/555456717.db2.gz	OGBNLNIMKVAVHR-BIKZULFDSA-N	0	0	613.478	3.915	10	30		KHEERN
N#CC1=c2oc(=O)/c(=C\c3cccc(C(F)(F)F)c3)n2-c2oc(N)nc2[C@H]1c1cccc(C(F)(F)F)c1	ZINC000105220148	571391995	/nfs/dbraw/zinc/39/19/95/571391995.db2.gz	UTZXKLIMYWNNLB-BDBSJLECSA-N	0	0	518.373	3.687	10	30		KHEERN
N#CC1=c2oc(=O)/c(=C\c3cccc(C(F)(F)F)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000105220153	571392032	/nfs/dbraw/zinc/39/20/32/571392032.db2.gz	UTZXKLIMYWNNLB-QLGNDSFESA-N	0	0	518.373	3.687	10	30		KHEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000105278149	571392503	/nfs/dbraw/zinc/39/25/03/571392503.db2.gz	UJDJLZINFVKBBH-GOTSBHOMSA-N	0	0	579.718	3.554	10	30		KHEERN
CNN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NNC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1	ZINC000105756344	571408416	/nfs/dbraw/zinc/40/84/16/571408416.db2.gz	FGORURFHVFUSJQ-AIZJYWRMSA-N	0	0	607.458	3.605	10	30		KHEERN
CNN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NNC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1	ZINC000105756356	571408374	/nfs/dbraw/zinc/40/83/74/571408374.db2.gz	FGORURFHVFUSJQ-YSYIAIDGSA-N	0	0	607.458	3.605	10	30		KHEERN
CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1	ZINC000106842866	562825421	/nfs/dbraw/zinc/82/54/21/562825421.db2.gz	LIOIGKLWXFXXEG-CYXNTTPDSA-N	0	0	509.647	3.785	10	30		KHEERN
Cc1nc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(/C=C/c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S	ZINC000109703698	571429875	/nfs/dbraw/zinc/42/98/75/571429875.db2.gz	CPOULHLCMZUFJT-KFWSDGIMSA-N	0	0	570.638	3.645	10	30		KHEERN
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]	ZINC000111423160	717148103	/nfs/dbraw/zinc/14/81/03/717148103.db2.gz	OKOCIUJVPQKDLL-UHFFFAOYSA-O	0	0	571.376	3.586	10	30		KHEERN
CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C	ZINC000114794532	562828484	/nfs/dbraw/zinc/82/84/84/562828484.db2.gz	YJFFPVQHOKPCRV-LKSXOGJWSA-N	0	0	518.691	3.622	10	30		KHEERN
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4	ZINC000150584684	562845743	/nfs/dbraw/zinc/84/57/43/562845743.db2.gz	BGFXHQYUWCGGLL-QWIBJBKUSA-N	0	0	770.861	3.987	10	30		KHEERN
COc1cc(OC)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)cc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c32)C1=O	ZINC000150656834	571526930	/nfs/dbraw/zinc/52/69/30/571526930.db2.gz	PDLFFCLZNWYJPO-UHFFFAOYSA-N	0	0	688.648	3.843	10	30		KHEERN
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	ZINC000253916950	572302037	/nfs/dbraw/zinc/30/20/37/572302037.db2.gz	ANZJBCHSOXCCRQ-GJKWZQIZSA-N	0	0	738.300	3.834	10	30		KHEERN
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	ZINC000253916962	572301958	/nfs/dbraw/zinc/30/19/58/572301958.db2.gz	ANZJBCHSOXCCRQ-MWFAWWIXSA-N	0	0	738.300	3.834	10	30		KHEERN
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	ZINC000253916967	572302003	/nfs/dbraw/zinc/30/20/03/572302003.db2.gz	ANZJBCHSOXCCRQ-RZSYICDBSA-N	0	0	738.300	3.834	10	30		KHEERN
COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	ZINC000255218194	291510776	/nfs/dbraw/zinc/51/07/76/291510776.db2.gz	HPSVQEWDZSDXRG-ZMMZJDKESA-N	0	0	648.878	3.934	10	30		KHEERN
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H](C#N)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@@H]21)N3C)OCO4	ZINC000257385337	572322423	/nfs/dbraw/zinc/32/24/23/572322423.db2.gz	BGFXHQYUWCGGLL-GCUXOJGCSA-N	0	0	770.861	3.987	10	30		KHEERN
C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	ZINC000257450028	572322439	/nfs/dbraw/zinc/32/24/39/572322439.db2.gz	IXFPJGBNCFXKPI-NKGJLGFESA-N	0	0	650.762	3.928	10	30		KHEERN
C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@H]2OC(=O)[C@@]1(C)O	ZINC000257450029	572322450	/nfs/dbraw/zinc/32/24/50/572322450.db2.gz	IXFPJGBNCFXKPI-PYZOSKISSA-N	0	0	650.762	3.928	10	30		KHEERN
C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	ZINC000257450030	572322433	/nfs/dbraw/zinc/32/24/33/572322433.db2.gz	IXFPJGBNCFXKPI-UKABGPDLSA-N	0	0	650.762	3.928	10	30		KHEERN
C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@H]2OC(=O)[C@]1(C)O	ZINC000257450031	572322458	/nfs/dbraw/zinc/32/24/58/572322458.db2.gz	IXFPJGBNCFXKPI-UTOWSHLRSA-N	0	0	650.762	3.928	10	30		KHEERN
COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	ZINC000299817609	572139634	/nfs/dbraw/zinc/13/96/34/572139634.db2.gz	KXYWXCIDKNDYTK-UNGARRSLSA-N	0	0	586.722	3.970	10	30		KHEERN
CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1	ZINC000504786914	562905813	/nfs/dbraw/zinc/90/58/13/562905813.db2.gz	OTTJIRVZJJGFTK-GOSISDBHSA-N	0	0	525.343	3.773	10	30		KHEERN