smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)C#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	ZINC000001640777	201358584	/nfs/dbraw/zinc/35/85/84/201358584.db2.gz	GBTXSVZHHMYRNF-ICSRJNTNSA-N	0	3	325.408	2.091	1	30		EEEFHN
N=C(N)NN=C1c2ccccc2C[C@@H]1Sc1nc2ccccc2[nH]1	ZINC000101277709	204004117	/nfs/dbraw/zinc/00/41/17/204004117.db2.gz	OLXDFULPBKAYAM-UGHXVNEISA-N	0	3	336.424	2.257	1	30		EEEFHN
CS(=O)(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=O)NO	ZINC000073310471	203263467	/nfs/dbraw/zinc/26/34/67/203263467.db2.gz	YDXMTRBRIVQRFA-INIZCTEOSA-N	0	3	333.409	2.205	1	30		EEEFHN
CC(C)[C@@](C#N)(CCCN1CCN(CCO)CC1)c1ccccc1	ZINC000022927197	212335800	/nfs/dbraw/zinc/33/58/00/212335800.db2.gz	NSRKKRFXMCQGMY-FQEVSTJZSA-N	0	3	329.488	2.494	1	30		EEEFHN
C=C(C)OC(=O)[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000040848025	213393827	/nfs/dbraw/zinc/39/38/27/213393827.db2.gz	KYNLTFRMKGZMBW-VIQHNZTISA-N	0	3	332.444	2.175	1	30		EEEFHN
CCN(CC)CCC[C@H](C)Nc1ncnc2c1C(=O)C(OC)=CC2=O	ZINC000027523141	212561065	/nfs/dbraw/zinc/56/10/65/212561065.db2.gz	CENAUQJRBYLTJY-LBPRGKRZSA-N	0	3	346.431	2.308	1	30		EEEFHN
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=C[C@@]14O[C@H]4CN3CCC2	ZINC000031719784	560089535	/nfs/dbraw/zinc/08/95/35/560089535.db2.gz	JCKPCZAYDZJZIL-GAZPGATBSA-N	0	3	343.423	2.273	1	30	biogenic,in-vitro	EEEFHN
C=C1C[C@]23CC(=O)[C@@H]4[C@]56CC(=O)C[C@@]4(C)CN(C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36	ZINC000095910365	560058888	/nfs/dbraw/zinc/05/88/88/560058888.db2.gz	MAYJMKOWBZXVIJ-AONQXHEUSA-N	0	3	339.435	2.026	1	30	biogenic,in-vitro	EEEFHN
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@]14O[C@@H]4CN3CCC2	ZINC000095911275	560058243	/nfs/dbraw/zinc/05/82/43/560058243.db2.gz	JCKPCZAYDZJZIL-WEFJBSGNSA-N	0	3	343.423	2.273	1	30	biogenic,in-vitro	EEEFHN
C=C(C)C#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	ZINC000001640778	201359065	/nfs/dbraw/zinc/35/90/65/201359065.db2.gz	GBTXSVZHHMYRNF-UYAOXDASSA-N	0	3	325.408	2.091	1	30		EEEFHN
COc1ccccc1NCCNCc1ccc(/C=C/C(=O)NO)cc1	ZINC000013528188	581100223	/nfs/dbraw/zinc/10/02/23/581100223.db2.gz	NHVFHHKXUUGRHH-ZHACJKMWSA-N	0	3	341.411	2.416	1	30		EEEFHN
C=CCNC[C@@H](O)COc1ccc2c(c1)oc1ccccc1c2=O	ZINC000038691906	213220384	/nfs/dbraw/zinc/22/03/84/213220384.db2.gz	QUAWTSJEZZGHFW-CYBMUJFWSA-N	0	3	325.364	2.462	1	30		EEEFHN
C=CCN1[C@@H]2CC[C@H]1[C@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2	ZINC000036177531	213073927	/nfs/dbraw/zinc/07/39/27/213073927.db2.gz	OLKZDWYIZCZYLB-QZWWFDLISA-N	0	3	329.396	2.424	1	30		EEEFHN
Cc1ccc(/C(=N/O)N2CC[C@@H](N(C)C)C2)c(Oc2cccnc2)n1	ZINC000072101684	216008371	/nfs/dbraw/zinc/00/83/71/216008371.db2.gz	RFNNXGWSOILSGH-GICLCMKGSA-N	0	3	341.415	2.349	1	30		EEEFHN
C=CCCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000103269016	219280649	/nfs/dbraw/zinc/28/06/49/219280649.db2.gz	PGVLINOSQFPUMG-VNTMZGSJSA-N	0	3	341.407	2.349	1	30		EEEFHN
O=C1c2[nH]cc3c2C(=NCC3)C=C1NCCc1ccc2c(c1)OCO2	ZINC000029124219	202181563	/nfs/dbraw/zinc/18/15/63/202181563.db2.gz	IOKQNUTWBDBIMT-UHFFFAOYSA-N	0	3	335.363	2.001	1	30		EEEFHN
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CC1=O	ZINC000014587535	560222534	/nfs/dbraw/zinc/22/25/34/560222534.db2.gz	CQOIKQRNRZTGLJ-NJSLBKSFSA-N	0	3	327.380	2.033	1	30	biogenic,in-vitro	EEEFHN
N#Cc1cccc(-c2ccc(-c3ccccc3)n2CC(=O)[N-]C(N)=[NH2+])c1	ZINC000029039770	202180671	/nfs/dbraw/zinc/18/06/71/202180671.db2.gz	BPSSSXZPLIFAFY-UHFFFAOYSA-N	0	3	343.390	2.494	1	30		EEEFHN
CCCCN[C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000029134717	202182377	/nfs/dbraw/zinc/18/23/77/202182377.db2.gz	PWJHHLDOTFKWMM-KBXCAEBGSA-N	0	3	329.396	2.248	1	30		EEEFHN
CCCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1	ZINC000049881930	214035500	/nfs/dbraw/zinc/03/55/00/214035500.db2.gz	PEMMQZWMTJRCAR-OYSTVDSJSA-N	0	3	345.524	2.103	1	30		EEEFHN
CC(C)(C)C(=O)CC1(NCC(=O)N2[C@@H](C#N)CC[C@H]2C#N)CCCC1	ZINC000036310848	213083564	/nfs/dbraw/zinc/08/35/64/213083564.db2.gz	DXPKEVJIZJQCLD-GASCZTMLSA-N	0	3	344.459	2.301	1	30		EEEFHN
COCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1	ZINC000003956085	210095443	/nfs/dbraw/zinc/09/54/43/210095443.db2.gz	VPJYWROPQZDYKZ-UHFFFAOYSA-N	0	3	341.455	2.409	1	30		EEEFHN
COc1ccc2c(c1O)[C@@]13C=C(OC)C(=O)C[C@H]1[C@@H](C2)N(C)CC3	ZINC000038214211	560086168	/nfs/dbraw/zinc/08/61/68/560086168.db2.gz	OWDQPILTDJLGCN-QUJCMNEKSA-N	0	3	329.396	2.018	1	30	biogenic,in-vitro	EEEFHN
N=C(N)NN=C1c2ccccc2C[C@H]1Sc1nc2ccccc2[nH]1	ZINC000101277711	219121263	/nfs/dbraw/zinc/12/12/63/219121263.db2.gz	OLXDFULPBKAYAM-CVZTXRPJSA-N	0	3	336.424	2.257	1	30		EEEFHN
C=C[C@@]1(O)CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000004097379	210119191	/nfs/dbraw/zinc/11/91/91/210119191.db2.gz	BSRUJCFCZKMFMB-ZNYHDOEXSA-N	0	3	340.423	2.288	1	30	endogenous,in-man	EEEFHN
C=C[C@]1(O)CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000022061177	212274048	/nfs/dbraw/zinc/27/40/48/212274048.db2.gz	BSRUJCFCZKMFMB-YFMMTPMMSA-N	0	3	340.423	2.288	1	30		EEEFHN
COc1ccc2c(CCNC(=N)Nc3nc(C)cc(C)n3)c[nH]c2c1	ZINC000053246714	214172078	/nfs/dbraw/zinc/17/20/78/214172078.db2.gz	MBTYAIBNXXIOCM-UHFFFAOYSA-N	0	3	338.415	2.362	1	30		EEEFHN
CS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1	ZINC000003956071	210095019	/nfs/dbraw/zinc/09/50/19/210095019.db2.gz	GNJRSSDTRIXAPO-UHFFFAOYSA-N	0	3	347.484	2.196	1	30		EEEFHN
CC(C)[C@](C#N)(CCCN1CCN(CCO)CC1)c1ccccc1	ZINC000022927193	212336155	/nfs/dbraw/zinc/33/61/55/212336155.db2.gz	NSRKKRFXMCQGMY-HXUWFJFHSA-N	0	3	329.488	2.494	1	30		EEEFHN
C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1	ZINC000005736020	201361990	/nfs/dbraw/zinc/36/19/90/201361990.db2.gz	VAZMYEINDVOWBR-LKUPVBHCSA-N	0	3	339.435	2.480	1	30		EEEFHN
CS(=O)(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=O)NO	ZINC000073310473	203263358	/nfs/dbraw/zinc/26/33/58/203263358.db2.gz	YDXMTRBRIVQRFA-MRXNPFEDSA-N	0	3	333.409	2.205	1	30		EEEFHN
CC(C)N1CC(=O)N=C1NC(=N)Nc1ccc(Cl)c(Cl)c1	ZINC000072114310	216011754	/nfs/dbraw/zinc/01/17/54/216011754.db2.gz	YOBMLFXWMMTJRV-UHFFFAOYSA-N	0	3	328.203	2.136	1	30		EEEFHN
N#C[C@@H]1CC[C@H](c2ccccc2)N1C(=O)CNC1(CO)CCCC1	ZINC000035949676	213053229	/nfs/dbraw/zinc/05/32/29/213053229.db2.gz	QITGSVUBMFCQQD-DLBZAZTESA-N	0	3	327.428	2.137	1	30		EEEFHN
C=CCNC[C@H](O)COc1ccc2c(c1)oc1ccccc1c2=O	ZINC000038691905	213221097	/nfs/dbraw/zinc/22/10/97/213221097.db2.gz	QUAWTSJEZZGHFW-ZDUSSCGKSA-N	0	3	325.364	2.462	1	30		EEEFHN
CCCCCCCCc1ccc(NC(=O)[C@H]2NC[C@@H](O)[C@@H]2O)cc1	ZINC000049695546	214027963	/nfs/dbraw/zinc/02/79/63/214027963.db2.gz	IHMKXPTZEFZPAS-SQNIBIBYSA-N	0	3	334.460	2.222	1	30		EEEFHN
C=CCN1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2	ZINC000036177527	213074059	/nfs/dbraw/zinc/07/40/59/213074059.db2.gz	OLKZDWYIZCZYLB-LTIDMASMSA-N	0	3	329.396	2.424	1	30		EEEFHN