smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@H]1C[C@@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000001489372	204009392	/nfs/dbraw/zinc/00/93/92/204009392.db2.gz	URRAHSMDPCMOTH-LMMKCTJWSA-N	0	1	373.378	2.887	1	30		FFEFMN
COc1ccc2c(c1)/C(=N\[O-])c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000029055531	136153642	/nfs/dbraw/zinc/15/36/42/136153642.db2.gz	GQCBXEXLEOQUIJ-HIXSDJFHSA-N	0	1	360.417	2.860	1	30		FFEFMN
C[C@@H]1C[C@H]2O[C@@H]2C/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000169297161	206248650	/nfs/dbraw/zinc/24/86/50/206248650.db2.gz	HNHYYJJQMKGVLZ-NQWNXEPXSA-N	0	1	366.797	2.916	1	30		FFEFMN
O=C1CNC(=S)N1N=C1C[C@@H](c2ccccc2)N[C@H](c2ccccc2)C1	ZINC000045392749	208333754	/nfs/dbraw/zinc/33/37/54/208333754.db2.gz	OZUGGXVWYPIQJZ-ROUUACIJSA-N	0	1	364.474	2.925	1	30		FFEFMN
CN1CCN(c2ccc(-c3ccc(/C=C/C(=O)NO)c(Cl)c3)cn2)CC1	ZINC000084652814	132199238	/nfs/dbraw/zinc/19/92/38/132199238.db2.gz	FLGPYKQRTNDTJH-FNORWQNLSA-N	0	1	372.856	2.672	1	30		FFEFMN
CSCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O	ZINC000095577416	209081835	/nfs/dbraw/zinc/08/18/35/209081835.db2.gz	DUOGZXWSRFMMEW-QGOAFFKASA-N	0	1	370.272	2.782	1	30		FFEFMN
CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C(F)(F)F	ZINC000103254753	209250746	/nfs/dbraw/zinc/25/07/46/209250746.db2.gz	GZDXGHPRJHFTAV-UHFFFAOYSA-N	0	1	352.316	2.944	1	30		FFEFMN
C=C1[C@@H](O)[C@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@@H]1O[C@@H]3C[C@H]42	ZINC000085487136	291056641	/nfs/dbraw/zinc/05/66/41/291056641.db2.gz	RLXRCZIALRMBJR-PPLCBKLDSA-N	0	1	359.510	2.549	1	30	biogenic,in-vitro	FFEFMN
C[C@@H]1C[C@H]2O[C@@H]2C/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000096903139	222138218	/nfs/dbraw/zinc/13/82/18/222138218.db2.gz	HNHYYJJQMKGVLZ-UQXCUPQXSA-N	0	1	366.797	2.916	1	30		FFEFMN
C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000015952998	211150969	/nfs/dbraw/zinc/15/09/69/211150969.db2.gz	WYZWZEOGROVVHK-OHVGLYMRSA-N	0	1	364.781	2.692	1	30		FFEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)n1	ZINC000103281337	222331807	/nfs/dbraw/zinc/33/18/07/222331807.db2.gz	VMGGYSQUCLDMQG-UHFFFAOYSA-N	0	1	363.421	2.909	1	30		FFEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(Cc3nn[nH]n3)cc2C2=CCCCC2)n1	ZINC000103281354	222332660	/nfs/dbraw/zinc/33/26/60/222332660.db2.gz	CQSWZTZGMHRGQZ-UHFFFAOYSA-N	0	1	374.408	2.595	1	30		FFEFMN
CC(=S)NC[C@H]1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1	ZINC000003963828	533419451	/nfs/dbraw/zinc/41/94/51/533419451.db2.gz	OZORNYDGNLNQJZ-GFCCVEGCSA-N	0	1	355.410	2.643	1	30		FFEFMN
C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000109561921	210245593	/nfs/dbraw/zinc/24/55/93/210245593.db2.gz	WYZWZEOGROVVHK-WMTOKCINSA-N	0	1	364.781	2.692	1	30		FFEFMN
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2	ZINC000028567860	210165649	/nfs/dbraw/zinc/16/56/49/210165649.db2.gz	RTMQZXMBCBMCJK-FGZHOGPDSA-N	0	1	366.436	2.571	1	30		FFEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3nn[nH]n3)cc2C2=CCCCC2)n1	ZINC000103285591	222332321	/nfs/dbraw/zinc/33/23/21/222332321.db2.gz	FHWKQNIXAZKSEV-UHFFFAOYSA-N	0	1	360.381	2.671	1	30		FFEFMN
O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1)NO	ZINC000013493382	210233941	/nfs/dbraw/zinc/23/39/41/210233941.db2.gz	KNLUVNRRWMZLEB-DHZHZOJOSA-N	0	1	369.402	2.554	1	30		FFEFMN
COc1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1	ZINC000013142536	211026244	/nfs/dbraw/zinc/02/62/44/211026244.db2.gz	DIQRPUKLLTXJAM-HKOYGPOVSA-N	0	1	350.422	2.772	3	30		FFEFMN
COc1cc2c3c(c1[O-])-c1c(O)c(OC)ccc1C[C@@H]3[N+](C)(C)CC2=O	ZINC000238773675	717163164	/nfs/dbraw/zinc/16/31/64/717163164.db2.gz	LQWPWWQQRDNWAH-LBPRGKRZSA-O	0	1	356.398	2.652	1	30		FFEFMN
COc1ccc(-c2nc3ccc(C(C)=NNC(N)=S)cc3[nH]2)c(OC)c1	ZINC000084727588	221731272	/nfs/dbraw/zinc/73/12/72/221731272.db2.gz	GAYPWMYYIGMGBV-LSHDLFTRSA-N	0	1	369.450	2.804	1	30		FFEFMN
CNc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000040955329	205086408	/nfs/dbraw/zinc/08/64/08/205086408.db2.gz	NZQGAGXQETXNSM-UHFFFAOYSA-N	0	1	364.430	2.885	1	30		FFEFMN
O=C1CNC(=S)N1N=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)C1	ZINC000045392741	205121307	/nfs/dbraw/zinc/12/13/07/205121307.db2.gz	OZUGGXVWYPIQJZ-HDICACEKSA-N	0	1	364.474	2.925	1	30		FFEFMN
C=CCN1CC[C@@]23CC(=O)CC[C@@]2(OC)[C@@H]1Cc1ccc(O)c(OC)c13	ZINC000036221221	204296841	/nfs/dbraw/zinc/29/68/41/204296841.db2.gz	MOUUUMWXJMHUKI-DZFGPLHGSA-N	0	1	357.450	2.593	1	30		FFEFMN
C[C@H]1C/C=C\[C@@H](O)CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000148973325	209382615	/nfs/dbraw/zinc/38/26/15/209382615.db2.gz	QYXOHVDWSBSNSN-FJYZVHLFSA-N	0	1	366.797	2.675	1	30		FFEFMN
CCCCCCCCCNC(=O)O[C@H](C[N+](C)(C)C)C[P@](=O)([O-])O	ZINC000043278549	717128485	/nfs/dbraw/zinc/12/84/85/717128485.db2.gz	SOWOAKRIRMZKBF-OAHLLOKOSA-O	0	1	367.447	2.716	1	30		FFEFMN
Cc1cc(N)nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1	ZINC000096258209	209145773	/nfs/dbraw/zinc/14/57/73/209145773.db2.gz	XRGIKGDSURWPTL-UHFFFAOYSA-N	0	1	364.430	2.734	1	30		FFEFMN
CCCCCCCOc1c(O)cc(CN2CCN(CCO)CC2)cc1O	ZINC000043058888	211787070	/nfs/dbraw/zinc/78/70/70/211787070.db2.gz	UQLMVZPWVIDCMI-UHFFFAOYSA-N	0	1	366.502	2.557	1	30		FFEFMN
C[C@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000100031525	222233021	/nfs/dbraw/zinc/23/30/21/222233021.db2.gz	WYZWZEOGROVVHK-NBGSIZAISA-N	0	1	364.781	2.692	1	30		FFEFMN
COc1cc(C)c2c(c1)oc1cc3c(c([O-])c1c2=O)C(=O)C=C(OC)C3=O	ZINC000013376984	210181132	/nfs/dbraw/zinc/18/11/32/210181132.db2.gz	JZXLAKYPIMLXFU-UHFFFAOYSA-N	0	1	366.325	2.878	1	30		FFEFMN
COc1cc(C)c2c(c1)oc1cc3c(c(O)c1c2=O)C(=O)C=C(OC)C3=O	ZINC000013376984	210181134	/nfs/dbraw/zinc/18/11/34/210181134.db2.gz	JZXLAKYPIMLXFU-UHFFFAOYSA-N	0	1	366.325	2.878	1	30		FFEFMN
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2ccc(F)nc2)CN2CCC1CC2	ZINC000028566867	210165835	/nfs/dbraw/zinc/16/58/35/210165835.db2.gz	NHSNVFUDXZEPFP-FGZHOGPDSA-N	0	1	366.436	2.571	1	30		FFEFMN
C#Cc1c2n[nH]c(C(=O)c3cc(OC)c(OC)c(OC)c3)c2ccc1OC	ZINC000028604083	210166114	/nfs/dbraw/zinc/16/61/14/210166114.db2.gz	ZAAHAKHHZPIQRS-UHFFFAOYSA-N	0	1	366.373	2.810	1	30		FFEFMN
CCCCCCCCCNC(=O)O[C@@H](C[N+](C)(C)C)C[P@](=O)([O-])O	ZINC000043278547	717128515	/nfs/dbraw/zinc/12/85/15/717128515.db2.gz	SOWOAKRIRMZKBF-HNNXBMFYSA-O	0	1	367.447	2.716	1	30		FFEFMN
CC1(C)Oc2ccc(C#N)cc2[C@H](N(CCO)Cc2ccccc2)[C@H]1O	ZINC000096941837	222145108	/nfs/dbraw/zinc/14/51/08/222145108.db2.gz	OZPABPZMHGCHQW-VQTJNVASSA-N	0	1	352.434	2.626	1	30		FFEFMN
O=C1Nc2c(cccc2Br)/C1=C1/Nc2ccc(CO)cc2C1=O	ZINC000101658883	222280565	/nfs/dbraw/zinc/28/05/65/222280565.db2.gz	VUVJAZSCCQYIRV-SQFISAMPSA-N	0	1	371.190	2.913	1	30		FFEFMN
N#C[C@@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1	ZINC000013730930	132870535	/nfs/dbraw/zinc/87/05/35/132870535.db2.gz	PLLXGFQSUXATSU-MRXNPFEDSA-N	0	1	357.408	2.964	1	30		FFEFMN
C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	ZINC000013515667	220070504	/nfs/dbraw/zinc/07/05/04/220070504.db2.gz	WYZWZEOGROVVHK-DRBATMSASA-N	0	1	364.781	2.692	1	30		FFEFMN
C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1ccc(O)c(OC)c13	ZINC000013742490	220092419	/nfs/dbraw/zinc/09/24/19/220092419.db2.gz	MOUUUMWXJMHUKI-DUXKGJEZSA-N	0	1	357.450	2.593	1	30		FFEFMN
O=[N+]([O-])c1cc2c(cc1C=Nn1c(=S)[nH]nc1-c1ccccn1)OCO2	ZINC000012485488	220000493	/nfs/dbraw/zinc/00/04/93/220000493.db2.gz	HHUIEVIKOSGJDI-IDUWFGFVSA-N	0	1	370.350	2.522	1	30		FFEFMN