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([N-]C(=O)c1c(F)cccc1F)Nc1cc(F)c(OC(F)(F)F)cc1F	ZINC000103177569	205641428	/nfs/dbraw/zinc/64/14/28/205641428.db2.gz	NXAHHAYBBMTFAZ-UHFFFAOYSA-N	-1	3	396.218	4.104	1	30		GIEFHM
O=C(C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1	ZINC000071335073	205284138	/nfs/dbraw/zinc/28/41/38/205284138.db2.gz	PSGKERPUNLRSLF-LPYMAVHISA-N	-1	3	399.712	4.030	1	30		GIEFHM
O=C(C(N=Nc1ccc([N+](=O)[O-])cc1)=C([O-])c1ccc(Cl)cc1)C(F)(F)F	ZINC000071335073	205284142	/nfs/dbraw/zinc/28/41/42/205284142.db2.gz	PSGKERPUNLRSLF-LPYMAVHISA-N	-1	3	399.712	4.030	1	30		GIEFHM
CC(C)=CC[C@@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000059586755	291135196	/nfs/dbraw/zinc/13/51/96/291135196.db2.gz	IAAWDAYOAXNGPG-JOCHJYFZSA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
CC(C)=CC[C@@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000059586755	291135201	/nfs/dbraw/zinc/13/52/01/291135201.db2.gz	IAAWDAYOAXNGPG-JOCHJYFZSA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
O=C([C@@H]1O[C@H]1c1ccc(Br)cc1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000005540338	204138769	/nfs/dbraw/zinc/13/87/69/204138769.db2.gz	WVPPKANAXCRNKN-KFUVJPJDSA-N	-1	3	377.278	4.380	1	30		GIEFHM
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N([O-])C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169370084	205831603	/nfs/dbraw/zinc/83/16/03/205831603.db2.gz	HHROUKGGPXNOOL-YFPBTILISA-N	-1	3	388.552	4.219	1	30		GIEFHM
O=C([C@H]1O[C@@H]1c1ccc(Br)cc1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000005540340	204138517	/nfs/dbraw/zinc/13/85/17/204138517.db2.gz	WVPPKANAXCRNKN-ZUHLJZGYSA-N	-1	3	377.278	4.380	1	30		GIEFHM
N#Cc1ccc(Nc2nccc(/C(=N\[O-])c3ccc(Br)cc3)n2)cc1	ZINC000049073061	205125244	/nfs/dbraw/zinc/12/52/44/205125244.db2.gz	GCDLDUXDSLUYPV-ULJHMMPZSA-N	-1	3	394.232	4.081	1	30		GIEFHM
CCCCCCCCc1ccc(CC[C@@]([NH3+])(CO)CCCP(=O)([O-])[O-])cc1	ZINC000014163164	207011693	/nfs/dbraw/zinc/01/16/93/207011693.db2.gz	PQADYNLAFBSVRI-OAQYLSRUSA-N	-1	3	399.512	4.170	1	30		GIEFHM
COc1cc(OC)c(C2CCN(C)CC2)c([O-])c1C(=O)/C=C/c1ccccc1C	ZINC000028871180	207348991	/nfs/dbraw/zinc/34/89/91/207348991.db2.gz	WJNVTCDOZFGINI-MDZDMXLPSA-N	-1	3	395.499	4.423	1	30		GIEFHM
COc1cc(OC)c(C2CCN(C)CC2)c([O-])c1C(=O)/C=C/c1ccc(C)cc1	ZINC000028871184	207349213	/nfs/dbraw/zinc/34/92/13/207349213.db2.gz	RQQQNPGUVBHZRD-MDZDMXLPSA-N	-1	3	395.499	4.423	1	30		GIEFHM
C[C@H](Cc1c[nH]cn1)N=C(c1ccccc1)c1ccc(Br)cc1[O-]	ZINC000027406245	207325192	/nfs/dbraw/zinc/32/51/92/207325192.db2.gz	KRLDOOREVNCJOO-AIKVESQPSA-N	-1	3	384.277	4.346	1	30		GIEFHM
[O-]c1nc(NN=Cc2cccs2)sc1Cc1ccc(Cl)c(Cl)c1	ZINC000013137017	527044920	/nfs/dbraw/zinc/04/49/20/527044920.db2.gz	NOIBOMFSKISZPU-KURMNSRBSA-N	-1	3	384.313	4.219	1	30		GIEFHM
CC1=C(CC(=O)N(C)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1	ZINC000013888111	207004339	/nfs/dbraw/zinc/00/43/39/207004339.db2.gz	VMZZQBZRUKKLQF-YGGDZEEMSA-N	-1	3	385.460	4.129	1	30		GIEFHM
CC(C)=CC[C@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000013328107	291135534	/nfs/dbraw/zinc/13/55/34/291135534.db2.gz	OHRCEQTZXISPOL-IBGZPJMESA-N	-1	3	398.455	4.418	1	30	biogenic,in-vitro	GIEFHM
CC(C)=CC[C@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000013328107	291135536	/nfs/dbraw/zinc/13/55/36/291135536.db2.gz	OHRCEQTZXISPOL-IBGZPJMESA-N	-1	3	398.455	4.418	1	30	biogenic,in-vitro	GIEFHM
COc1cc(-c2cc3cc([C@H](C)N([O-])C(C)=O)ccc3o2)cc(OC)c1OC	ZINC000013738947	210086534	/nfs/dbraw/zinc/08/65/34/210086534.db2.gz	HDTXEWOHJMBAJW-LBPRGKRZSA-N	-1	3	385.416	4.424	1	30		GIEFHM
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)[O-])cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000028760298	209181278	/nfs/dbraw/zinc/18/12/78/209181278.db2.gz	AXKYVPUYHSJRKK-STSQHVNTSA-N	-1	3	394.515	4.063	1	30		GIEFHM
O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@H](C(=O)N[O-])c1ccccc1	ZINC000095556179	211277497	/nfs/dbraw/zinc/27/74/97/211277497.db2.gz	UFCVJYSREUYUDT-ZXYASIKESA-N	-1	3	396.446	4.369	1	30		GIEFHM
Cc1ncc(CO)c(CN=Nc2nc(Cl)c(Cl)c(Cl)c2Cl)c1[O-]	ZINC000013556333	210067386	/nfs/dbraw/zinc/06/73/86/210067386.db2.gz	DJZFFNRHLVYPDB-QBROUFQSSA-N	-1	3	396.061	4.043	1	30		GIEFHM
COc1ccc(-c2cs/c(=N\N=C(\C)c3cc4ccccc4oc3=O)[n-]2)cc1	ZINC000066101982	211002530	/nfs/dbraw/zinc/00/25/30/211002530.db2.gz	MBEKRMGBYQLTCE-QRVIBDJDSA-N	-1	3	391.452	4.183	1	30		GIEFHM
CC[C@@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000059588274	291136857	/nfs/dbraw/zinc/13/68/57/291136857.db2.gz	AFCSUOXCXZGHKG-MCMMXHMISA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
CC[C@@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000059588274	291136858	/nfs/dbraw/zinc/13/68/58/291136858.db2.gz	AFCSUOXCXZGHKG-MCMMXHMISA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
C=CCc1c(=O)c2ccccc2[n-]c1C(=O)NCC12CC3CC(CC(C3)C1)C2	ZINC000045301396	212043045	/nfs/dbraw/zinc/04/30/45/212043045.db2.gz	TYEGMNBCGNJPQV-UHFFFAOYSA-N	-1	3	376.500	4.203	1	30		GIEFHM
CC(C)CCc1c(OCCCCCCCC(=O)N[O-])ccc2c1OC(=O)CC2	ZINC000072180712	211081194	/nfs/dbraw/zinc/08/11/94/211081194.db2.gz	LPGGITSJGVLBNZ-UHFFFAOYSA-N	-1	3	391.508	4.352	1	30		GIEFHM
CC/C=C/CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000013740808	210087701	/nfs/dbraw/zinc/08/77/01/210087701.db2.gz	UMQNOZZHHOMJRU-DUMMIQTOSA-N	-1	3	384.428	4.028	1	30		GIEFHM
CC/C=C/CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000013740808	210087704	/nfs/dbraw/zinc/08/77/04/210087704.db2.gz	UMQNOZZHHOMJRU-DUMMIQTOSA-N	-1	3	384.428	4.028	1	30		GIEFHM
CC(C)CCc1c(OCCCCCCC(=O)N[O-])ccc2ccc(=O)oc21	ZINC000072179477	211081647	/nfs/dbraw/zinc/08/16/47/211081647.db2.gz	KEVRYVQWWIUOTN-UHFFFAOYSA-N	-1	3	375.465	4.216	1	30		GIEFHM
CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)CCCP(=O)([O-])[O-])cc1	ZINC000014163168	210105428	/nfs/dbraw/zinc/10/54/28/210105428.db2.gz	PQADYNLAFBSVRI-NRFANRHFSA-N	-1	3	399.512	4.170	1	30		GIEFHM
CC1=C(CC(=O)N(C)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1	ZINC000013294386	210056621	/nfs/dbraw/zinc/05/66/21/210056621.db2.gz	VMZZQBZRUKKLQF-NZVOUSKQSA-N	-1	3	385.460	4.129	1	30		GIEFHM
CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000013740807	221287246	/nfs/dbraw/zinc/28/72/46/221287246.db2.gz	VYCHNOJGHOBLGU-IPLHWJFFSA-N	-1	3	384.428	4.028	1	30		GIEFHM
CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000013740807	221287249	/nfs/dbraw/zinc/28/72/49/221287249.db2.gz	VYCHNOJGHOBLGU-IPLHWJFFSA-N	-1	3	384.428	4.028	1	30		GIEFHM
COc1ccc(/C(Cl)=C(\C=N/[O-])c2ccc(OC)c(OC)c2)cc1OC	ZINC000017217309	221380816	/nfs/dbraw/zinc/38/08/16/221380816.db2.gz	NHKNWQYJZGAGRG-RDEUSQHUSA-N	-1	3	377.824	4.288	1	30		GIEFHM
CC(C)=CC[C@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000085510140	291135579	/nfs/dbraw/zinc/13/55/79/291135579.db2.gz	IAAWDAYOAXNGPG-QFIPXVFZSA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
CC(C)=CC[C@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000085510140	291135582	/nfs/dbraw/zinc/13/55/82/291135582.db2.gz	IAAWDAYOAXNGPG-QFIPXVFZSA-N	-1	3	386.444	4.108	1	30	biogenic,in-vitro	GIEFHM
N#Cc1c(-c2ccccc2)nc(=S)[n-]c1N1CCN(Cc2ccccc2)CC1	ZINC000096910387	136187771	/nfs/dbraw/zinc/18/77/71/136187771.db2.gz	RREGOGDKQPNONJ-UHFFFAOYSA-N	-1	3	387.512	4.000	1	30		GIEFHM
CC(C)(C)O/N=C/c1ccc(NC(=O)[N-]C(=O)c2c(F)cccc2F)c(F)c1	ZINC000058498661	222054889	/nfs/dbraw/zinc/05/48/89/222054889.db2.gz	QVXUHUHSHAJDHY-AUEPDCJTSA-N	-1	3	393.365	4.215	1	30		GIEFHM
O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@@H](C(=O)N[O-])c1ccccc1	ZINC000095556180	222355033	/nfs/dbraw/zinc/35/50/33/222355033.db2.gz	UFCVJYSREUYUDT-DKUDOZJNSA-N	-1	3	396.446	4.369	1	30		GIEFHM
[O-]/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21	ZINC000040430336	581096405	/nfs/dbraw/zinc/09/64/05/581096405.db2.gz	JIGTUWSTWHIQQU-LFADMSOISA-N	-1	3	388.471	4.213	1	30		GIEFHM
CC(C)=CC[C@@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000059587299	291135150	/nfs/dbraw/zinc/13/51/50/291135150.db2.gz	DNCHUVZUHCGZTR-JOCHJYFZSA-N	-1	3	384.428	4.028	1	30	biogenic,in-vitro	GIEFHM
CC(C)=CC[C@@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000059587299	291135154	/nfs/dbraw/zinc/13/51/54/291135154.db2.gz	DNCHUVZUHCGZTR-JOCHJYFZSA-N	-1	3	384.428	4.028	1	30	biogenic,in-vitro	GIEFHM
[O-]c1nc(NN=Cc2cccs2)sc1Cc1ccc(Cl)c(Cl)c1	ZINC000013137016	527044791	/nfs/dbraw/zinc/04/47/91/527044791.db2.gz	NOIBOMFSKISZPU-WUQDTEKSSA-N	-1	3	384.313	4.219	1	30		GIEFHM
C=C(Cl)Cc1c([O-])c2c(c(O)c1CC(=C)Cl)C(=O)c1ccccc1C2=O	ZINC000005600808	212080941	/nfs/dbraw/zinc/08/09/41/212080941.db2.gz	XDWDKXBCZZRODX-UHFFFAOYSA-N	-1	3	389.234	4.463	1	30		GIEFHM