smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(/C=C/C(=O)c2c(O)ccc3ccccc32)c1	ZINC000073220675	191294285	/nfs/dbraw/zinc/29/42/85/191294285.db2.gz	WTEGMUZITYCZNV-PKNBQFBNSA-N	0	1	304.345	4.450	1	30		DIEFMN
CC(N=Nc1ccccc1Cl)c1ccc(-n2ccnc2)cc1	ZINC000005071382	181201230	/nfs/dbraw/zinc/20/12/30/181201230.db2.gz	HKHLPQLYYSHIBN-DEDYPNTBSA-N	0	1	310.788	4.362	3	30		DIEFMN
N=C(N)c1sc2cc(C#Cc3ccccc3)ccc2c1Cl	ZINC000072109863	191037514	/nfs/dbraw/zinc/03/75/14/191037514.db2.gz	PLVCXGUCCWTPEO-UHFFFAOYSA-N	0	1	310.809	4.239	1	30		DIEFMN
COc1ccc(C=NNc2cc(C)nc3cc(OC)ccc32)cc1	ZINC000043059890	183332634	/nfs/dbraw/zinc/33/26/34/183332634.db2.gz	PKNWNJMIYAFCKC-UDWIEESQSA-N	0	1	321.380	4.006	1	30		DIEFMN
CC1(C)CCc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1	ZINC000043121107	183338918	/nfs/dbraw/zinc/33/89/18/183338918.db2.gz	ZQMZJSPYEFUKSJ-XVNBXDOJSA-N	0	1	324.376	4.098	1	30	biogenic,in-vitro	DIEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)C1CCCCC1	ZINC000085544989	560070822	/nfs/dbraw/zinc/07/08/22/560070822.db2.gz	QHKFXHYRWRVXOB-QUNVFRMTSA-N	0	1	315.501	4.338	1	30	biogenic,in-vitro	DIEFMN
C=CCN(CC=C)Cc1cc(=O)oc2ccc3ccccc3c12	ZINC000072141797	191050129	/nfs/dbraw/zinc/05/01/29/191050129.db2.gz	ZEVJZGJVVGVQNY-UHFFFAOYSA-N	0	1	305.377	4.120	3	30		DIEFMN
Cc1[nH]nc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12	ZINC000040405714	183062337	/nfs/dbraw/zinc/06/23/37/183062337.db2.gz	VXGYYFMKSYJDOH-UHFFFAOYSA-N	0	1	308.728	4.060	1	30		DIEFMN
COc1cc(CCC(O)=CC(=O)C=Cc2ccccc2)ccc1O	ZINC000103538367	560052284	/nfs/dbraw/zinc/05/22/84/560052284.db2.gz	VDJKFYMBUNXNKW-FIWBUKDJSA-N	0	1	324.376	4.058	1	30	biogenic,in-vitro	DIEFMN
COc1cc(CCC(=O)C=C(O)C=Cc2ccccc2)ccc1O	ZINC000103538367	560052285	/nfs/dbraw/zinc/05/22/85/560052285.db2.gz	VDJKFYMBUNXNKW-FIWBUKDJSA-N	0	1	324.376	4.058	1	30	biogenic,in-vitro	DIEFMN
CC(C)=CCc1cc(C(=O)/C=C/c2cccc(O)c2)c(O)cc1O	ZINC000073165350	191288505	/nfs/dbraw/zinc/28/85/05/191288505.db2.gz	LJJSSJWLWFWWMA-VQHVLOKHSA-N	0	1	324.376	4.208	1	30		DIEFMN
Fc1ccc(N=NCc2ccc(Br)cc2)c(F)c1	ZINC000004919961	181172956	/nfs/dbraw/zinc/17/29/56/181172956.db2.gz	WYEHMSFAXWNFAQ-CAOOACKPSA-N	0	1	311.129	4.173	1	30		DIEFMN
COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F	ZINC000040936245	183149194	/nfs/dbraw/zinc/14/91/94/183149194.db2.gz	PAHDZYZRIWPTTF-QGMBQPNBSA-N	0	1	309.724	4.059	1	30		DIEFMN
CCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=O)c2C#N)cc1	ZINC000045261565	183491897	/nfs/dbraw/zinc/49/18/97/183491897.db2.gz	UBXKWBSCLURTHA-UHFFFAOYSA-N	0	1	322.389	4.041	1	30		DIEFMN
COc1ccc(/C=C/C(=O)c2coc3cc(F)c(O)cc23)cc1	ZINC000096921272	185391699	/nfs/dbraw/zinc/39/16/99/185391699.db2.gz	ZCJAFSQCYDBQII-QPJJXVBHSA-N	0	1	312.296	4.182	1	30		DIEFMN
C=C1C(=O)C(=C)C([C@@H](c2ccccc2)c2cccnc2)C(=O)C1C	ZINC000043300429	183352138	/nfs/dbraw/zinc/35/21/38/183352138.db2.gz	SGIHYXJMITWKGI-IBGZPJMESA-N	0	1	317.388	4.018	1	30		DIEFMN
CC(C)=CCC[C@]1(C)C=CC2=C(O1)C(=O)c1cc(O)ccc1C2=O	ZINC000033833428	560088120	/nfs/dbraw/zinc/08/81/20/560088120.db2.gz	IDVZSGFQQMFFSF-HXUWFJFHSA-N	0	1	324.376	4.117	1	30	biogenic,in-vitro	DIEFMN
O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O	ZINC000095586211	185381778	/nfs/dbraw/zinc/38/17/78/185381778.db2.gz	KFSHJLWFYLYSAX-ZPUQHVIOSA-N	0	1	300.741	4.204	1	30		DIEFMN
CCCCCCCCCCCCCC[C@H](N)C[NH2+]CC(=O)[O-]	ZINC000043285354	183350637	/nfs/dbraw/zinc/35/06/37/183350637.db2.gz	XAKRXSZNLOFARY-KRWDZBQOSA-N	0	1	314.514	4.079	1	30		DIEFMN
CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1	ZINC000043069427	183333837	/nfs/dbraw/zinc/33/38/37/183333837.db2.gz	TUHJQMZJOMZXJO-XVNBXDOJSA-N	0	1	322.360	4.178	1	30	biogenic,in-vitro	DIEFMN
CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1O	ZINC000096923906	185391771	/nfs/dbraw/zinc/39/17/71/185391771.db2.gz	JKCUWWAEUAAAIM-VQHVLOKHSA-N	0	1	302.757	4.340	1	30		DIEFMN
CCCCCCCCCCCCCC[C@@H](N)C[NH2+]CC(=O)[O-]	ZINC000043285357	183350573	/nfs/dbraw/zinc/35/05/73/183350573.db2.gz	XAKRXSZNLOFARY-QGZVFWFLSA-N	0	1	314.514	4.079	1	30		DIEFMN
Cc1ccc2c(c1)nc(C)cc2NN=Cc1ccc(Cl)cc1	ZINC000064564759	184300248	/nfs/dbraw/zinc/30/02/48/184300248.db2.gz	KITKBKAPZFQFKQ-JAIQZWGSSA-N	0	1	309.800	4.373	1	30		DIEFMN
Cc1ccc2nc(C)cc(NN=Cc3ccccc3Cl)c2c1	ZINC000064608411	184301741	/nfs/dbraw/zinc/30/17/41/184301741.db2.gz	YHJAKZPZWMYCAQ-JAIQZWGSSA-N	0	1	309.800	4.373	1	30		DIEFMN
COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2O)c1	ZINC000073220074	191294365	/nfs/dbraw/zinc/29/43/65/191294365.db2.gz	VLWVNUOUJXQVQQ-FMIVXFBMSA-N	0	1	304.345	4.450	1	30		DIEFMN
COc1ccc2[nH]c(=NN=Cc3sccc3C)cc(C)c2c1	ZINC000005579855	181259626	/nfs/dbraw/zinc/25/96/26/181259626.db2.gz	IPTDWJNJTAFLED-VCHYOVAHSA-N	0	1	311.410	4.368	1	30		DIEFMN
COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)C1=C2	ZINC000085916261	560066424	/nfs/dbraw/zinc/06/64/24/560066424.db2.gz	LEXZEULYIQDNCX-HXUWFJFHSA-N	0	1	314.425	4.148	1	30	biogenic,in-vitro	DIEFMN
COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc32)cc1	ZINC000073223449	191296206	/nfs/dbraw/zinc/29/62/06/191296206.db2.gz	SWAFUBVKLOPFCL-XYOKQWHBSA-N	0	1	304.345	4.450	1	30		DIEFMN
COc1ccc2c(C)cc(N=NCc3sccc3C)nc2c1	ZINC000005579856	181260048	/nfs/dbraw/zinc/26/00/48/181260048.db2.gz	LJJUOEXAPQICEI-VCHYOVAHSA-N	0	1	311.410	4.368	1	30		DIEFMN
CCc1c(C)sc2[nH]cnc(=NN=Cc3cccs3)c12	ZINC000040405527	183062427	/nfs/dbraw/zinc/06/24/27/183062427.db2.gz	LKKXACSVISYPQT-IDUWFGFVSA-N	0	1	302.428	4.070	1	30		DIEFMN
C=C1C(=O)C(=C)C([C@H](c2ccccc2)c2cccnc2)C(=O)C1C	ZINC000043300431	183352790	/nfs/dbraw/zinc/35/27/90/183352790.db2.gz	SGIHYXJMITWKGI-LJQANCHMSA-N	0	1	317.388	4.018	1	30		DIEFMN
Cc1ccc2nc(C)cc(NN=Cc3cccc(Cl)c3)c2c1	ZINC000064245749	184293085	/nfs/dbraw/zinc/29/30/85/184293085.db2.gz	SFENWPWSNUVHRV-JAIQZWGSSA-N	0	1	309.800	4.373	1	30		DIEFMN
C=CCn1cc(C=NNc2nc3ccccc3[nH]2)c2ccccc21	ZINC000015974133	182027178	/nfs/dbraw/zinc/02/71/78/182027178.db2.gz	LOOSKDKKDKXVDK-NDENLUEZSA-N	0	1	315.380	4.150	1	30		DIEFMN
O=C(/C=C/c1cccc(Br)c1)c1ccccc1O	ZINC000005549051	181256262	/nfs/dbraw/zinc/25/62/62/181256262.db2.gz	DCFATOGKCNMAAI-CMDGGOBGSA-N	0	1	303.155	4.051	1	30		DIEFMN
O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccccc1O	ZINC000040955066	183151549	/nfs/dbraw/zinc/15/15/49/183151549.db2.gz	RXOJRLOCWFQLHJ-JXMROGBWSA-N	0	1	308.255	4.187	1	30		DIEFMN
CCCCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1	ZINC000070451061	560049045	/nfs/dbraw/zinc/04/90/45/560049045.db2.gz	QDSRAFNZQKMHPZ-UHFFFAOYSA-N	0	1	320.429	4.222	1	30	endogenous,in-man	DIEFMN
Cc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl	ZINC000096924167	185391757	/nfs/dbraw/zinc/39/17/57/185391757.db2.gz	FPUWYZNOWMNSNO-VOTSOKGWSA-N	0	1	302.757	4.264	1	30		DIEFMN
N#Cc1c(=O)[nH]c(Sc2ccccc2Cl)c2c1CCCC2	ZINC000073142200	191282782	/nfs/dbraw/zinc/28/27/82/191282782.db2.gz	LAMKXQNYFVTWQP-UHFFFAOYSA-N	0	1	316.813	4.342	1	30		DIEFMN
N#Cc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1	ZINC000040392420	183059916	/nfs/dbraw/zinc/05/99/16/183059916.db2.gz	FEFJWCOMSSPTNR-UHFFFAOYSA-N	0	1	303.152	4.485	1	30		DIEFMN
CC(C)=CCc1cc(/C=C\C(=O)c2ccc(O)cc2O)ccc1O	ZINC000095912830	560056953	/nfs/dbraw/zinc/05/69/53/560056953.db2.gz	TVUGLERLRIQATC-YHYXMXQVSA-N	0	1	324.376	4.208	1	30	biogenic,in-vitro	DIEFMN
C=CCN(Cc1coc(-c2ccccc2F)n1)C1CCCC1	ZINC000072180889	191072539	/nfs/dbraw/zinc/07/25/39/191072539.db2.gz	UPSMPUCMIRAYLB-UHFFFAOYSA-N	0	1	300.377	4.411	1	30		DIEFMN
CC1(C)C=Cc2cc(C(=O)/C=C/c3ccccc3)c(O)cc2O1	ZINC000040848307	183141029	/nfs/dbraw/zinc/14/10/29/183141029.db2.gz	KVXNRZVPNCKCNO-CMDGGOBGSA-N	0	1	306.361	4.473	1	30		DIEFMN
COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C2	ZINC000049780686	560083824	/nfs/dbraw/zinc/08/38/24/560083824.db2.gz	AVTKDJHUFWOONG-RBZFPXEDSA-N	0	1	316.441	4.228	1	30	biogenic,in-vitro	DIEFMN
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1	ZINC000014777827	560226223	/nfs/dbraw/zinc/22/62/23/560226223.db2.gz	SFXYAAFUXNWNQF-BJMVGYQFSA-N	0	1	324.376	4.339	1	30	in-vitro	DIEFMN
Cc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(Cl)c1	ZINC000064585931	184300907	/nfs/dbraw/zinc/30/09/07/184300907.db2.gz	QOJFMBDROHPEIJ-JAIQZWGSSA-N	0	1	309.800	4.373	1	30		DIEFMN
CC1(C)C=Cc2cc(/C=C\C(=O)c3ccc(O)cc3O)ccc2O1	ZINC000095485893	560061912	/nfs/dbraw/zinc/06/19/12/560061912.db2.gz	TUHJQMZJOMZXJO-CLTKARDFSA-N	0	1	322.360	4.178	1	30	biogenic,in-vitro	DIEFMN
CCCC[C@]12Cc3c(ccc4[nH]nnc43)C1=C(CC)C(=O)CC2	ZINC000034052304	581093275	/nfs/dbraw/zinc/09/32/75/581093275.db2.gz	PYWHZNIQLVXCCU-IBGZPJMESA-N	0	1	309.413	4.217	1	30		DIEFMN