smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000021983194	182301742	/nfs/dbraw/zinc/30/17/42/182301742.db2.gz	QFVOYBUQQBFCRH-NPYRMBCDSA-N	-1	0	318.457	4.155	10	30	endogenous,in-man	DIEERM
N#Cc1cccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1F	ZINC000065350593	184326630	/nfs/dbraw/zinc/32/66/30/184326630.db2.gz	FCNKOVZLHPTKPA-UHFFFAOYSA-N	-1	0	309.218	4.081	10	30		DIEERM
C=C(C(=O)[O-])[C@H](C)c1ccc(OCc2ccc(OC)cc2)cc1	ZINC000584596207	337374230	/nfs/dbraw/zinc/37/42/30/337374230.db2.gz	AZMVLRNLSDSVLD-ZDUSSCGKSA-N	-1	0	312.365	4.019	10	30		DIEERM
CCCCCCCC1=Nc2cc(Cl)ccc2S(=O)(=O)[N-]1	ZINC000584625547	337375491	/nfs/dbraw/zinc/37/54/91/337375491.db2.gz	RPUJHNMHSMHQRB-UHFFFAOYSA-N	-1	0	314.838	4.022	10	30		DIEERM
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])ccc1O	ZINC000014819147	571724764	/nfs/dbraw/zinc/72/47/64/571724764.db2.gz	TVUGLERLRIQATC-BJMVGYQFSA-N	-1	0	324.376	4.208	10	30	endogenous,in-man	DIEERM
CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)cc3)c([O-])cc2O1	ZINC000013375725	563909653	/nfs/dbraw/zinc/90/96/53/563909653.db2.gz	LYPURLGLYLCBSU-VMPITWQZSA-N	-1	0	322.360	4.178	10	30	biogenic,in-vitro	DIEERM
Cc1ccc(/N=C/c2c([O-])c3ccccc3oc2=O)cc1Cl	ZINC000006278457	181325537	/nfs/dbraw/zinc/32/55/37/181325537.db2.gz	UKUVVYYYVZVRDU-DJKKODMXSA-N	-1	0	313.740	4.211	10	30		DIEERM
O=[N+]([O-])c1ccc(OCc2cccc3ccccc32)c(/C=N/[O-])c1	ZINC000253566199	333776378	/nfs/dbraw/zinc/77/63/78/333776378.db2.gz	IQVDHVIDURBOIB-YBFXNURJSA-N	-1	0	322.320	4.135	10	30		DIEERM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1CC3	ZINC000256428801	574422414	/nfs/dbraw/zinc/42/24/14/574422414.db2.gz	GVGJRXSJJHLPGZ-AFJLWXLSSA-N	-1	0	318.457	4.011	10	30	endogenous,in-man	DIEERM
CCCCCCCC/C=C\[C@H](O)[C@H](O)CCCCCC(=O)[O-]	ZINC000008220803	560207552	/nfs/dbraw/zinc/20/75/52/560207552.db2.gz	WBZXABQRBWTVNN-JINBKUQRSA-N	-1	0	314.466	4.050	10	30	in-vitro	DIEERM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000098214427	563890269	/nfs/dbraw/zinc/89/02/69/563890269.db2.gz	GVGJRXSJJHLPGZ-IDRWLXGUSA-N	-1	0	318.457	4.011	10	30		DIEERM
C=C[C@H](CC(=O)[O-])c1ccc(OCc2ccc(OC)cc2)cc1	ZINC000073220026	191294542	/nfs/dbraw/zinc/29/45/42/191294542.db2.gz	JOXBBRNZEQLISN-OAHLLOKOSA-N	-1	0	312.365	4.019	10	30		DIEERM
Fc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1	ZINC000013115281	181829570	/nfs/dbraw/zinc/82/95/70/181829570.db2.gz	UKCFOMQAMHSBGE-YVLHZVERSA-N	-1	0	304.394	4.010	10	30		DIEERM
Cc1ccccc1-c1ccc(-c2cc(C(=O)[O-])ccn2)cc1C#N	ZINC000584636572	337379304	/nfs/dbraw/zinc/37/93/04/337379304.db2.gz	ASJGLNAQDZCGDW-UHFFFAOYSA-N	-1	0	314.344	4.294	10	30		DIEERM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000021983196	337385384	/nfs/dbraw/zinc/38/53/84/337385384.db2.gz	QFVOYBUQQBFCRH-MSPXFKQSSA-N	-1	0	318.457	4.155	10	30		DIEERM
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@H]3CC2)[C@@H]1O	ZINC000098214426	563823603	/nfs/dbraw/zinc/82/36/03/563823603.db2.gz	GVGJRXSJJHLPGZ-WTPAFRAOSA-N	-1	0	318.457	4.011	10	30		DIEERM
CC(C)=CCc1cc(C(=O)/C=C\c2ccc(O)cc2)c([O-])cc1O	ZINC000032049994	290929831	/nfs/dbraw/zinc/92/98/31/290929831.db2.gz	BLZGPHNVMRXDCB-POHAHGRESA-N	-1	0	324.376	4.208	10	30	biogenic,in-vitro	DIEERM
CC(C)C[C@H]1CC(=O)C(C(=S)Nc2ccccc2)=C([O-])C1	ZINC000584616388	337372920	/nfs/dbraw/zinc/37/29/20/337372920.db2.gz	CTNPBLOLWJMISE-LBPRGKRZSA-N	-1	0	303.427	4.263	10	30		DIEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C=O	ZINC000004097023	560194375	/nfs/dbraw/zinc/19/43/75/560194375.db2.gz	ZCTUNYRXJKLWPY-LLCOKINKSA-N	-1	0	316.441	4.075	10	30	in-vitro	DIEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@@H]3C=O	ZINC000004097022	560194416	/nfs/dbraw/zinc/19/44/16/560194416.db2.gz	ZCTUNYRXJKLWPY-LODOXEDVSA-N	-1	0	316.441	4.075	10	30	in-vitro	DIEERM
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000031460141	563916811	/nfs/dbraw/zinc/91/68/11/563916811.db2.gz	GVGJRXSJJHLPGZ-DZAVYMGKSA-N	-1	0	318.457	4.011	10	30	biogenic,in-vitro	DIEERM
C=C1[C@@H]2C[C@]3(CC[C@H]4[C@@](C)(C(=O)[O-])CCC[C@@]4(C)[C@H]3CC2)[C@H]1O	ZINC000005706477	574412557	/nfs/dbraw/zinc/41/25/57/574412557.db2.gz	GVGJRXSJJHLPGZ-LWZJPHJSSA-N	-1	0	318.457	4.011	10	30	endogenous,in-man	DIEERM
C=C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(OC)cc2)cc1	ZINC000073220028	191295126	/nfs/dbraw/zinc/29/51/26/191295126.db2.gz	JOXBBRNZEQLISN-HNNXBMFYSA-N	-1	0	312.365	4.019	10	30		DIEERM
O=C(/C=C\c1cccs1)c1cc(Br)ccc1[O-]	ZINC000033448002	527659334	/nfs/dbraw/zinc/65/93/34/527659334.db2.gz	HXCSYQIVFFLNNV-XQRVVYSFSA-N	-1	0	309.184	4.112	10	30		DIEERM
O=C([O-])c1cccc(NN=Cc2ccc(-c3ccccc3)cc2)c1	ZINC000005416121	181240775	/nfs/dbraw/zinc/24/07/75/181240775.db2.gz	DHWZXCBSGHBBHU-KGENOOAVSA-N	-1	0	316.360	4.498	10	30		DIEERM
CN(c1ccc(/C=N\c2ccc(C(=O)[O-])cc2)o1)c1ccccc1	ZINC000039126934	183014366	/nfs/dbraw/zinc/01/43/66/183014366.db2.gz	UKFIVVKWPHSONT-MOSHPQCFSA-N	-1	0	320.348	4.496	10	30		DIEERM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@H]3CC2)[C@@H]1O	ZINC000098214425	563823484	/nfs/dbraw/zinc/82/34/84/563823484.db2.gz	GVGJRXSJJHLPGZ-WLRKVJHYSA-N	-1	0	318.457	4.011	10	30		DIEERM
O=[N+]([O-])c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1[O-]	ZINC000005344632	181232547	/nfs/dbraw/zinc/23/25/47/181232547.db2.gz	BNCHSOJPHNTVRM-APSNUPSMSA-N	-1	0	311.124	4.358	10	30		DIEERM
CC(C)(C)/C(=N/C(=O)[N-]C(=O)c1ccccc1)c1ccccc1	ZINC000211747813	333364276	/nfs/dbraw/zinc/36/42/76/333364276.db2.gz	KBQXFULGJCRNSV-CAPFRKAQSA-N	-1	0	308.381	4.072	10	30		DIEERM
O=[N+]([O-])c1ccc([O-])c(/C=N\c2cc(Cl)cc(Cl)c2)c1	ZINC000083328113	185222035	/nfs/dbraw/zinc/22/20/35/185222035.db2.gz	KKIFYNWMVTYQAC-APSNUPSMSA-N	-1	0	311.124	4.358	10	30		DIEERM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000006491267	181345150	/nfs/dbraw/zinc/34/51/50/181345150.db2.gz	QFVOYBUQQBFCRH-UAMWHYHDSA-N	-1	0	318.457	4.155	10	30		DIEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1C[C@@H]3O	ZINC000261493078	203073684	/nfs/dbraw/zinc/07/36/84/203073684.db2.gz	KMLXVEXJZSTMBV-HNFSSWLOSA-N	-1	0	318.457	4.011	10	30	biogenic	DIEERM
Cc1ccc(-c2n[n-]c(=O)c(C#N)c2-c2ccc(C)cc2)cc1	ZINC000017174697	182078901	/nfs/dbraw/zinc/07/89/01/182078901.db2.gz	XUJIGBQTLGXGRD-UHFFFAOYSA-N	-1	0	301.349	4.005	10	30		DIEERM
C=C1[C@@H]2C[C@]3(CC[C@@H]4[C@@](C)(C(=O)[O-])CCC[C@@]4(C)[C@H]3CC2)[C@H]1O	ZINC000256428815	574422417	/nfs/dbraw/zinc/42/24/17/574422417.db2.gz	GVGJRXSJJHLPGZ-XWEKQSDMSA-N	-1	0	318.457	4.011	10	30	endogenous,in-man	DIEERM
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000005339521	181231589	/nfs/dbraw/zinc/23/15/89/181231589.db2.gz	QFVOYBUQQBFCRH-FMPVVUMJSA-N	-1	0	318.457	4.155	10	30	in-man	DIEERM
O=[N+]([O-])c1ccc(/N=C/c2ccc(Cl)cc2Cl)c([O-])c1	ZINC000017024378	182068221	/nfs/dbraw/zinc/06/82/21/182068221.db2.gz	ACXNOFIKMILEHH-FRKPEAEDSA-N	-1	0	311.124	4.358	10	30		DIEERM
CC(C)C[C@@H]1CC(=O)C(C(=S)Nc2ccccc2)=C([O-])C1	ZINC000584616387	337372877	/nfs/dbraw/zinc/37/28/77/337372877.db2.gz	CTNPBLOLWJMISE-GFCCVEGCSA-N	-1	0	303.427	4.263	10	30		DIEERM
C=C(C(=O)[O-])[C@@H](C)c1ccc(OCc2ccc(OC)cc2)cc1	ZINC000584596206	337374241	/nfs/dbraw/zinc/37/42/41/337374241.db2.gz	AZMVLRNLSDSVLD-CYBMUJFWSA-N	-1	0	312.365	4.019	10	30		DIEERM
N#Cc1cc(-c2cc(C(=O)[O-])ccn2)ccc1-c1ccc(F)cc1	ZINC000584636915	337379397	/nfs/dbraw/zinc/37/93/97/337379397.db2.gz	YNUPPBAXMMIABU-UHFFFAOYSA-N	-1	0	318.307	4.125	10	30		DIEERM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000256428809	574422415	/nfs/dbraw/zinc/42/24/15/574422415.db2.gz	GVGJRXSJJHLPGZ-FDVPAGPLSA-N	-1	0	318.457	4.011	10	30	endogenous,in-man	DIEERM
CC(C)C1=CC(=Nc2cccc(C(=O)[O-])c2)C=C(C(C)C)C1=O	ZINC000004269589	181090060	/nfs/dbraw/zinc/09/00/60/181090060.db2.gz	CPJZSLDQPFEZDB-UHFFFAOYSA-N	-1	0	311.381	4.205	10	30		DIEERM
C=C1C[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000014486013	181955354	/nfs/dbraw/zinc/95/53/54/181955354.db2.gz	GQFVICMVZLJUEP-ABWGISGVSA-N	-1	0	318.457	4.155	10	30		DIEERM
Cc1cc(O)c(/C=N/c2ccc(C(=O)[O-])cc2)c(C)c1Cl	ZINC000020075406	182185192	/nfs/dbraw/zinc/18/51/92/182185192.db2.gz	CAUQABNMTCNPDI-QGMBQPNBSA-N	-1	0	303.745	4.111	10	30		DIEERM
CCCCCCC#CCOCc1cccc(CCC(=O)[O-])c1	ZINC000043397017	183359221	/nfs/dbraw/zinc/35/92/21/183359221.db2.gz	UWVJJGFPOOBXJW-UHFFFAOYSA-N	-1	0	302.414	4.194	10	30		DIEERM
CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)[O-])cc3)oc21	ZINC000072233086	191079193	/nfs/dbraw/zinc/07/91/93/191079193.db2.gz	DAOQXJMMMMXFAZ-UHFFFAOYSA-N	-1	0	306.321	4.188	10	30		DIEERM
CSc1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc1	ZINC000004922011	181173163	/nfs/dbraw/zinc/17/31/63/181173163.db2.gz	PBHIPKHFSRFQAE-RQZCQDPDSA-N	-1	0	320.801	4.206	10	30		DIEERM
Cc1ccc(C)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000005578290	181260098	/nfs/dbraw/zinc/26/00/98/181260098.db2.gz	MAAXWOLGQUJJJM-CAOOACKPSA-N	-1	0	304.733	4.321	10	30		DIEERM
Cc1cccc(-c2ccc(-c3cc(C(=O)[O-])ccn3)cc2C#N)c1	ZINC000584636632	337379275	/nfs/dbraw/zinc/37/92/75/337379275.db2.gz	HWZRNUWURVOUDZ-UHFFFAOYSA-N	-1	0	314.344	4.294	10	30		DIEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O	ZINC000004102258	560196686	/nfs/dbraw/zinc/19/66/86/560196686.db2.gz	KMLXVEXJZSTMBV-YDIYEOSVSA-N	-1	0	318.457	4.011	10	30	in-vitro	DIEERM
CC(C)c1nc2cc(N=Cc3cc([N+](=O)[O-])ccc3[O-])ccc2[nH]1	ZINC000005911470	181295774	/nfs/dbraw/zinc/29/57/74/181295774.db2.gz	FBHDLSCQTPOLKJ-GIJQJNRQSA-N	-1	0	324.340	4.051	10	30		DIEERM
O=C(/C=C/c1cc(Cl)ccc1O)c1cc(Cl)ccc1[O-]	ZINC000073635049	527603070	/nfs/dbraw/zinc/60/30/70/527603070.db2.gz	VCTUEIVUGZTRIK-DAFODLJHSA-N	-1	0	309.148	4.301	10	30		DIEERM
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000084154227	563889460	/nfs/dbraw/zinc/88/94/60/563889460.db2.gz	GVGJRXSJJHLPGZ-JXNMKVQOSA-N	-1	0	318.457	4.011	10	30	biogenic,in-vitro	DIEERM