smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1Cl)S[C@@H](C(C#N)=C(O)c1ccccc1)NS2(=O)=O	ZINC000003611274	204015664	/nfs/dbraw/zinc/01/56/64/204015664.db2.gz	YDORUSFUMOMLCK-SJCJKPOMSA-N	0	1	392.889	3.381	1	30		GGEFMN
N#Cc1c(=O)[nH]c(N2CCN(c3ccccc3)CC2)nc1-c1ccc(F)cc1	ZINC000003649660	204017000	/nfs/dbraw/zinc/01/70/00/204017000.db2.gz	WMDHSTOYWOYDNC-UHFFFAOYSA-N	0	1	375.407	3.187	1	30		GGEFMN
O=C(NO)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026670691	204846528	/nfs/dbraw/zinc/84/65/28/204846528.db2.gz	YOZFGFQUBUJIAN-UHFFFAOYSA-N	0	1	384.413	3.399	1	30		GGEFMN
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2ccc(OC)cc2[nH]1)C(C)C	ZINC000045484607	205097568	/nfs/dbraw/zinc/09/75/68/205097568.db2.gz	ZBABTKUZXKCXRY-ACJLOTCBSA-N	0	1	390.484	3.087	1	30		GGEFMN
CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)C(=O)C(=O)N2C[C@H](C)O)cc1	ZINC000071297131	222179834	/nfs/dbraw/zinc/17/98/34/222179834.db2.gz	VDUXYEAIYRCQAF-IFXJQAMLSA-N	0	1	380.444	3.164	1	30		GGEFMN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)(/C=C/C=C(\C)CO)[C@@H](C)O3	ZINC000015221972	560229551	/nfs/dbraw/zinc/22/95/51/560229551.db2.gz	KRJVRTQHLJDFAL-RHLQBWKRSA-N	0	1	384.428	3.225	1	30	in-vitro	GGEFMN
CO/N=C/c1c(N)ncnc1Nc1ccc2nc(Cc3cccc(F)c3)[nH]c2c1	ZINC000029044440	581096195	/nfs/dbraw/zinc/09/61/95/581096195.db2.gz	DFXACJCBWLFSNJ-KIBLKLHPSA-N	0	1	391.410	3.389	1	30		GGEFMN
COc1cc(-c2cc(-c3ccc(N)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC	ZINC000000814511	206323608	/nfs/dbraw/zinc/32/36/08/206323608.db2.gz	LTANNCLYGFVVLR-UHFFFAOYSA-N	0	1	377.400	3.189	3	30		GGEFMN
NNC(=NS(=O)(=O)c1cc2ccccc2s1)Nc1ccc(Cl)cc1	ZINC000001656673	206388796	/nfs/dbraw/zinc/38/87/96/206388796.db2.gz	BDJULBXPMRSJFI-UHFFFAOYSA-N	0	1	380.882	3.175	1	30		GGEFMN
N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1	ZINC000002342771	206409898	/nfs/dbraw/zinc/40/98/98/206409898.db2.gz	LDZFLUKAAFJUEB-OAHLLOKOSA-N	0	1	384.486	3.330	3	30		GGEFMN
Cc1cc2c(cc1Cl)S[C@H](C(C#N)=C(O)c1ccccc1)NS2(=O)=O	ZINC000003611280	206489699	/nfs/dbraw/zinc/48/96/99/206489699.db2.gz	YDORUSFUMOMLCK-SJKOYZFVSA-N	0	1	392.889	3.381	1	30		GGEFMN
C[C@]12C=C(C(F)(F)F)NN1C(=N)N=C2Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028821086	207349565	/nfs/dbraw/zinc/34/95/65/207349565.db2.gz	GGBBMNCXWGYSRP-CYBMUJFWSA-N	0	1	388.275	3.318	1	30		GGEFMN
CN1CCN(c2ccc(NC(=O)c3cc(C#N)co3)c(N3CCCCC3)c2)CC1	ZINC000029047573	207353097	/nfs/dbraw/zinc/35/30/97/207353097.db2.gz	JPWRKOPEOOXIMW-UHFFFAOYSA-N	0	1	393.491	3.146	1	30		GGEFMN
COc1cc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)cc(OC)c1OC	ZINC000096937771	208331109	/nfs/dbraw/zinc/33/11/09/208331109.db2.gz	YKVNMIVCSKCNNJ-QPJJXVBHSA-N	0	1	382.368	3.421	1	30		GGEFMN
COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2	ZINC000101658833	208396294	/nfs/dbraw/zinc/39/62/94/208396294.db2.gz	IDNCAECPRUAUFO-SQFISAMPSA-N	0	1	388.301	3.464	1	30		GGEFMN
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1C(=O)[C@H]([C@@H](C)O)N(C)C1=O	ZINC000101829277	208398940	/nfs/dbraw/zinc/39/89/40/208398940.db2.gz	OWLLKWVVYKECIA-KOUQPKEBSA-N	0	1	387.520	3.410	1	30		GGEFMN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)(/C=C/C=C(\C)CO)[C@@H](C)O3	ZINC000015221978	221334196	/nfs/dbraw/zinc/33/41/96/221334196.db2.gz	KRJVRTQHLJDFAL-KCYHBSIOSA-N	0	1	384.428	3.225	1	30	in-vitro	GGEFMN
O=C([O-])[C@@H]1CCC[N@@H+](CCON=C2c3ccccc3CCc3ccccc32)C1	ZINC000013863081	210096193	/nfs/dbraw/zinc/09/61/93/210096193.db2.gz	QAHRRKXCHVXIFM-LJQANCHMSA-N	0	1	378.472	3.351	1	30		GGEFMN
CN1CCC(c2c3c(c(O)cc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1	ZINC000013473132	210062921	/nfs/dbraw/zinc/06/29/21/210062921.db2.gz	ZCUPJNMFZQFHTK-YVLHZVERSA-N	0	1	396.399	3.431	1	30		GGEFMN
O=C(Nc1cccnc1)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	ZINC000100105336	211381576	/nfs/dbraw/zinc/38/15/76/211381576.db2.gz	DBWUCPIIJVVDAG-HNENSFHCSA-N	0	1	382.379	3.306	1	30		GGEFMN
C[C@](N)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000095559872	211277138	/nfs/dbraw/zinc/27/71/38/211277138.db2.gz	CJTZYXUUUDNHPG-SFHVURJKSA-N	0	1	388.349	3.184	1	30		GGEFMN
Cc1cc(NN=Cc2ccc(S(C)(=O)=O)cc2)c2cc3c(cc2n1)OCO3	ZINC000084704184	211174253	/nfs/dbraw/zinc/17/42/53/211174253.db2.gz	SDSAJAQHXHPQHZ-KEBDBYFISA-N	0	1	383.429	3.121	1	30		GGEFMN
CC(C)c1ccc([C@H]2C(C(=O)c3cccnc3)C(=O)C(=O)N2C[C@H](C)O)cc1	ZINC000071297132	211043965	/nfs/dbraw/zinc/04/39/65/211043965.db2.gz	VDUXYEAIYRCQAF-LIRRHRJNSA-N	0	1	380.444	3.164	1	30		GGEFMN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)(/C=C/C=C(\C)CO)[C@H](C)O3	ZINC000015221969	560229547	/nfs/dbraw/zinc/22/95/47/560229547.db2.gz	KRJVRTQHLJDFAL-SDMIDDMJSA-N	0	1	384.428	3.225	1	30	in-vitro	GGEFMN
CCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000219946278	717161312	/nfs/dbraw/zinc/16/13/12/717161312.db2.gz	ZZHOJTIIWHVSBP-GOSISDBHSA-O	0	1	398.501	3.344	1	30	in-vitro	GGEFMN
C=C(C)[C@H](O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	ZINC000084587386	212150070	/nfs/dbraw/zinc/15/00/70/212150070.db2.gz	RSFSMBFMVJOURC-MRXNPFEDSA-N	0	1	384.384	3.196	1	30		GGEFMN
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]32)C1	ZINC000017352962	221383670	/nfs/dbraw/zinc/38/36/70/221383670.db2.gz	LLUBVGAUALLRPJ-NWUJQAFJSA-N	0	1	375.465	3.235	1	30		GGEFMN
Cc1cc(NN=Cc2ccc(NS(C)(=O)=O)cc2)c2cc3c(cc2n1)OCO3	ZINC000084704113	222320754	/nfs/dbraw/zinc/32/07/54/222320754.db2.gz	VAGNLTRQYDHZTQ-KEBDBYFISA-N	0	1	398.444	3.089	1	30		GGEFMN
C=CCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000038791446	717126087	/nfs/dbraw/zinc/12/60/87/717126087.db2.gz	XNDMKOYJBQLIFZ-GOSISDBHSA-O	0	1	396.485	3.120	1	30		GGEFMN
COc1ccc2nc(C)cc(NN=Cc3cc(OC)c(OC)cc3OC)c2c1	ZINC000045188722	205093417	/nfs/dbraw/zinc/09/34/17/205093417.db2.gz	LTIJPUGKPQSJFP-WSDLNYQXSA-N	0	1	381.432	3.446	1	30		GGEFMN
C[C@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000045347583	205095316	/nfs/dbraw/zinc/09/53/16/205095316.db2.gz	YTZHJGKIZPAONK-OQPLESRZSA-N	0	1	378.501	3.171	1	30		GGEFMN
C=C(C)[C@@H](O)Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(OC)cc3)oc1-2	ZINC000059182250	291124203	/nfs/dbraw/zinc/12/42/03/291124203.db2.gz	JTYPGOPRFOHQFJ-AWEZNQCLSA-N	0	1	384.384	3.065	1	30	biogenic,in-vitro	GGEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1	ZINC000085544865	291124235	/nfs/dbraw/zinc/12/42/35/291124235.db2.gz	ZNEISZSMEQFCHD-LBHMLGFGSA-N	0	1	389.580	3.307	1	30	biogenic,in-vitro	GGEFMN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@@H](C)O)CN(C)[C@@H]1C2	ZINC000029487000	206254673	/nfs/dbraw/zinc/25/46/73/206254673.db2.gz	GSTYJRWRSMNLET-OAPZCEPQSA-N	0	1	382.504	3.100	1	30		GGEFMN
CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2	ZINC000028563227	206255753	/nfs/dbraw/zinc/25/57/53/206255753.db2.gz	YBHBMQZXDTYBSG-JOCHJYFZSA-N	0	1	383.438	3.315	1	30		GGEFMN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)CN(C)[C@@H]1C2	ZINC000029487003	206256787	/nfs/dbraw/zinc/25/67/87/206256787.db2.gz	GSTYJRWRSMNLET-COVSOMHOSA-N	0	1	382.504	3.100	1	30		GGEFMN
COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1	ZINC000013813206	206247820	/nfs/dbraw/zinc/24/78/20/206247820.db2.gz	DHGIUNURIAYCCZ-UHFFFAOYSA-N	0	1	375.472	3.171	1	30		GGEFMN
CN(C)CCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C[C@@H](O)[C@H]2C1	ZINC000027191992	207323336	/nfs/dbraw/zinc/32/33/36/207323336.db2.gz	AIISYGZXILMWBQ-OITTWLBUSA-N	0	1	392.584	3.295	1	30		GGEFMN
CCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1	ZINC000028770104	207348275	/nfs/dbraw/zinc/34/82/75/207348275.db2.gz	AHVDOZRFBYRTKI-UHFFFAOYSA-N	0	1	378.392	3.187	1	30		GGEFMN
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1C(=O)[C@H]([C@H](C)O)N(C)C1=O	ZINC000101829289	208398624	/nfs/dbraw/zinc/39/86/24/208398624.db2.gz	OWLLKWVVYKECIA-NBKBZDBKSA-N	0	1	387.520	3.410	1	30		GGEFMN
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]32)C1	ZINC000017352956	210209975	/nfs/dbraw/zinc/20/99/75/210209975.db2.gz	LLUBVGAUALLRPJ-RDNOGQQASA-N	0	1	375.465	3.235	1	30		GGEFMN
CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]32)C1	ZINC000017352958	210209625	/nfs/dbraw/zinc/20/96/25/210209625.db2.gz	LLUBVGAUALLRPJ-HVOFBMEKSA-N	0	1	375.465	3.235	1	30		GGEFMN
COc1cc2[nH]c(=O)[nH]c2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1	ZINC000028224992	209180872	/nfs/dbraw/zinc/18/08/72/209180872.db2.gz	KMRDOZYIDUQFKP-UHFFFAOYSA-N	0	1	393.462	3.310	1	30		GGEFMN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2	ZINC000029487006	209180901	/nfs/dbraw/zinc/18/09/01/209180901.db2.gz	GSTYJRWRSMNLET-UXPGNFPBSA-N	0	1	382.504	3.100	1	30		GGEFMN
CC#Cc1c2n[nH]c(C(=O)c3cc(OC)c(OC)c(OC)c3)c2ccc1OC	ZINC000028604259	209179565	/nfs/dbraw/zinc/17/95/65/209179565.db2.gz	HSNDSZHCCGPCKL-UHFFFAOYSA-N	0	1	380.400	3.200	1	30		GGEFMN
CN(CC#CCN1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1	ZINC000026647266	209178234	/nfs/dbraw/zinc/17/82/34/209178234.db2.gz	FTWQRKWRMDEMFJ-UHFFFAOYSA-N	0	1	382.529	3.190	1	30		GGEFMN
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1C(=O)[C@@H]([C@H](C)O)N(C)C1=O	ZINC000101829295	211405489	/nfs/dbraw/zinc/40/54/89/211405489.db2.gz	OWLLKWVVYKECIA-SPJZPKJUSA-N	0	1	387.520	3.410	1	30		GGEFMN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)(/C=C/C=C(\C)CO)[C@H](C)O3	ZINC000015221975	560229582	/nfs/dbraw/zinc/22/95/82/560229582.db2.gz	KRJVRTQHLJDFAL-DNZFIZMHSA-N	0	1	384.428	3.225	1	30	in-vitro	GGEFMN
COc1cc(C=CC(O)=CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O	ZINC000103544440	291127837	/nfs/dbraw/zinc/12/78/37/291127837.db2.gz	HBIQXNIGKLGXTQ-BMIMBMKZSA-N	0	1	386.400	3.263	1	30	biogenic,in-vitro	GGEFMN
C=C(C)[C@@H](O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	ZINC000084587394	212149946	/nfs/dbraw/zinc/14/99/46/212149946.db2.gz	RSFSMBFMVJOURC-INIZCTEOSA-N	0	1	384.384	3.196	1	30		GGEFMN
C=CCn1cc2c3c1cccc3[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2	ZINC000169312882	212112973	/nfs/dbraw/zinc/11/29/73/212112973.db2.gz	GSTYJRWRSMNLET-MHVGAEQCSA-N	0	1	382.504	3.100	1	30		GGEFMN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@@H]1C2	ZINC000029487009	212109791	/nfs/dbraw/zinc/10/97/91/212109791.db2.gz	GSTYJRWRSMNLET-BQRMZNRMSA-N	0	1	382.504	3.100	1	30		GGEFMN
CO[C@]1(C#CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CN2CCC1CC2	ZINC000028565869	212109236	/nfs/dbraw/zinc/10/92/36/212109236.db2.gz	XBHYDGIWYCSUSE-JOCHJYFZSA-N	0	1	383.438	3.315	1	30		GGEFMN
C=CCN1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1ccc(OC)c(OC)c13	ZINC000028224758	212108799	/nfs/dbraw/zinc/10/87/99/212108799.db2.gz	KDFRJSVRNVMBEI-UEVCKROQSA-N	0	1	385.504	3.286	1	30		GGEFMN
C[C@@H]1CCC[N@@H+](CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1	ZINC000103170756	212081773	/nfs/dbraw/zinc/08/17/73/212081773.db2.gz	SICDEVVHDDYYDI-HXUWFJFHSA-N	0	1	386.499	3.436	1	30		GGEFMN
CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)C(=O)C(=O)N2C[C@@H](C)O)cc1	ZINC000071297129	222180676	/nfs/dbraw/zinc/18/06/76/222180676.db2.gz	VDUXYEAIYRCQAF-AUUYWEPGSA-N	0	1	380.444	3.164	1	30		GGEFMN