smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O	ZINC000005823010	562944915	/nfs/dbraw/zinc/94/49/15/562944915.db2.gz	HTTHJURVFGZQDY-FGCLDBPISA-N	0	0	428.423	-2.452	1	30		IAEFRN
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO)cc2)C1=O	ZINC000005823012	562944959	/nfs/dbraw/zinc/94/49/59/562944959.db2.gz	HTTHJURVFGZQDY-DWPCORRSSA-N	0	0	428.423	-2.452	1	30		IAEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC(OCC)OCC)nc3N)[C@H](O)[C@@H]1O	ZINC000012405629	562981933	/nfs/dbraw/zinc/98/19/33/562981933.db2.gz	IPFRPKXUAIHVKV-QCUYGVNKSA-N	0	0	434.453	-1.086	1	30		IAEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCN2CCOCC2)nc3N)[C@H](O)[C@@H]1O	ZINC000012405849	562982053	/nfs/dbraw/zinc/98/20/53/562982053.db2.gz	OSURUMIJMIIULD-QCUYGVNKSA-N	0	0	431.453	-2.153	1	30		IAEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCN2CCSCC2)nc3N)[C@H](O)[C@@H]1O	ZINC000012405850	562982007	/nfs/dbraw/zinc/98/20/07/562982007.db2.gz	GJOQEINPYFPVGM-QCUYGVNKSA-N	0	0	447.521	-1.436	1	30		IAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O	ZINC000013542769	562992745	/nfs/dbraw/zinc/99/27/45/562992745.db2.gz	LKVJEMXWEODCAY-JVEUSOJLSA-N	0	0	443.442	-2.002	1	30	in-vivo	IAEFRN
C[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000022613617	563025741	/nfs/dbraw/zinc/02/57/41/563025741.db2.gz	MEKHECOZPWYBAR-WRBNWDBCSA-N	0	0	446.456	-1.183	1	30		IAEFRN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H](OC)[C@H](O)[C@@H](CO)O[C@H]23)O[C@H](C)[C@@H]1C	ZINC000026182014	563029610	/nfs/dbraw/zinc/02/96/10/563029610.db2.gz	MCZXTZIIMNQSRN-KERYRKMBSA-N	0	0	447.481	-1.358	1	30		IAEFRN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)[C@H](O)[C@@H](CO)O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000026182023	563029689	/nfs/dbraw/zinc/02/96/89/563029689.db2.gz	MCZXTZIIMNQSRN-WRTFHZHRSA-N	0	0	447.481	-1.358	1	30		IAEFRN
C=CCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000026268240	563030374	/nfs/dbraw/zinc/03/03/74/563030374.db2.gz	NHWDWMDANWRCQV-BFHYXJOUSA-N	0	0	431.453	-1.590	1	30		IAEFRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000027522274	291301820	/nfs/dbraw/zinc/30/18/20/291301820.db2.gz	YLWQKYSDNGHLAO-PWRINDRCSA-N	0	0	438.429	-1.000	1	30	biogenic,in-vitro	IAEFRN
C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O	ZINC000027548922	563043456	/nfs/dbraw/zinc/04/34/56/563043456.db2.gz	ICSUPTZKVJGDQG-XDQVBPFNSA-N	0	0	425.486	-1.059	1	30		IAEFRN
CC[C@@H](C)[C@H]([NH2+]C[C@@H](S)[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561386	563044188	/nfs/dbraw/zinc/04/41/88/563044188.db2.gz	VGZDDFYZZJFSCX-LNSPPBFMSA-N	0	0	442.560	-1.661	1	30		IAEFRN
CC[C@@H](C)[C@H]([NH2+]C[C@H](S)[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561388	563044231	/nfs/dbraw/zinc/04/42/31/563044231.db2.gz	VGZDDFYZZJFSCX-XPCJQDJLSA-N	0	0	442.560	-1.661	1	30		IAEFRN
CC[C@@H](C)[C@H]([NH2+]C[C@@H](S)[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561390	563044251	/nfs/dbraw/zinc/04/42/51/563044251.db2.gz	VGZDDFYZZJFSCX-HMUNZLOLSA-N	0	0	442.560	-1.661	1	30		IAEFRN
CC[C@@H](C)[C@H]([NH2+]C[C@H](S)[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561392	563044211	/nfs/dbraw/zinc/04/42/11/563044211.db2.gz	VGZDDFYZZJFSCX-IIEKFROSSA-N	0	0	442.560	-1.661	1	30		IAEFRN
CC(C)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000027656909	563045316	/nfs/dbraw/zinc/04/53/16/563045316.db2.gz	MDNRBNZIOBQHHK-OUJBWJOFSA-N	0	0	445.477	-3.332	1	30		IAEFRN
CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C#N	ZINC000031830099	563083545	/nfs/dbraw/zinc/08/35/45/563083545.db2.gz	UFKDCMAMQUXQLZ-UHFFFAOYSA-N	0	0	436.429	-1.419	1	30		IAEFRN
CON=c1nc(C#Cc2ccc(C(N)=O)cc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000034800883	563087370	/nfs/dbraw/zinc/08/73/70/563087370.db2.gz	FTCVSTIHSVFDEB-VXHCAWKWSA-N	0	0	440.416	-1.090	1	30		IAEFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccccn2)nc3=NOC)[C@H](O)[C@@H]1O	ZINC000034800895	563087355	/nfs/dbraw/zinc/08/73/55/563087355.db2.gz	MYYKMRQUGDDSHS-QCUYGVNKSA-N	0	0	425.405	-1.040	1	30		IAEFRN
C=C[C@@H]1[C@H](/C=C/CC(=O)OC)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038300198	291299484	/nfs/dbraw/zinc/29/94/84/291299484.db2.gz	ZSQNSOMLDLXYKB-GBIRRNSISA-N	0	0	444.433	-1.246	1	30	biogenic,in-vitro	IAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+]2)[C@@H](O)[C@H]1O	ZINC000040424233	563102893	/nfs/dbraw/zinc/10/28/93/563102893.db2.gz	DQFRXHHGQUUTOL-XLZJSAHRSA-N	0	0	429.415	-2.393	1	30		IAEFRN
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000040646116	563105869	/nfs/dbraw/zinc/10/58/69/563105869.db2.gz	SESOJBLVICGNTL-GOJBZQMRSA-N	0	0	446.456	-1.049	1	30		IAEFRN
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000040646118	563105858	/nfs/dbraw/zinc/10/58/58/563105858.db2.gz	SESOJBLVICGNTL-IDUKSPCFSA-N	0	0	446.456	-1.049	1	30		IAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1F	ZINC000040975207	563115210	/nfs/dbraw/zinc/11/52/10/563115210.db2.gz	PEYAILYYOUMYRA-IEUWZBGXSA-N	0	0	445.433	-1.025	1	30		IAEFRN
CC(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3(CO3)[C@@]1(C)[C@H]2O	ZINC000042834074	563115758	/nfs/dbraw/zinc/11/57/58/563115758.db2.gz	VDOXHFZQCMWZFW-MZUJOSMLSA-N	0	0	444.477	-1.845	1	30		IAEFRN
C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](C)C(=O)O[C@H]21	ZINC000044404868	563122060	/nfs/dbraw/zinc/12/20/60/563122060.db2.gz	FPYNOEOJFQHIMK-YIYJKGBESA-N	0	0	426.462	-1.138	1	30		IAEFRN
C#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1	ZINC000045337070	563131576	/nfs/dbraw/zinc/13/15/76/563131576.db2.gz	AAWCULUAQOJFJX-HGIWEUDGSA-N	0	0	434.489	-1.073	1	30	in-vivo	IAEFRN
COc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO)cc1	ZINC000045365603	563132961	/nfs/dbraw/zinc/13/29/61/563132961.db2.gz	QHCIIJUTJLVXGC-GWCFXTLKSA-N	0	0	439.429	-1.320	1	30		IAEFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#CCN2CCSCC2)nc3N)[C@H](O)[C@@H]1O	ZINC000048998067	563135012	/nfs/dbraw/zinc/13/50/12/563135012.db2.gz	GJOQEINPYFPVGM-YGTYGHESSA-N	0	0	447.521	-1.436	1	30		IAEFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#CCN2CCOCC2)nc3N)[C@H](O)[C@@H]1O	ZINC000048998461	563135021	/nfs/dbraw/zinc/13/50/21/563135021.db2.gz	OSURUMIJMIIULD-YGTYGHESSA-N	0	0	431.453	-2.153	1	30		IAEFRN
C=C1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058614476	563145879	/nfs/dbraw/zinc/14/58/79/563145879.db2.gz	OWJANFORWMMHIA-LMPMTGHXSA-N	0	0	444.440	-1.273	1	30		IAEFRN
C=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	ZINC000059585998	291299488	/nfs/dbraw/zinc/29/94/88/291299488.db2.gz	LLVMMJBRSVVJIP-NDAKAKDJSA-N	0	0	432.422	-1.412	1	30	biogenic,in-vitro	IAEFRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)O[C@H](O)[C@]13[C@@H]2[C@@H](O)[C@@H]4O	ZINC000070450915	291301172	/nfs/dbraw/zinc/30/11/72/291301172.db2.gz	WYMLQUXVTATHIE-AGLSRPHKSA-N	0	0	426.418	-2.635	1	30	biogenic,in-vitro	IAEFRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	ZINC000070457347	291301166	/nfs/dbraw/zinc/30/11/66/291301166.db2.gz	QXKKRGMRXXMDDP-JVDXBALSSA-N	0	0	426.418	-2.981	1	30	biogenic,in-vitro	IAEFRN
CC1(COS(=O)(=O)OCC2(C)COS(=O)(=O)OC2)COS(=O)(=O)OC1	ZINC000073333717	563172472	/nfs/dbraw/zinc/17/24/72/563172472.db2.gz	OGJMCYIMYPHSFT-UHFFFAOYSA-N	0	0	426.443	-1.140	1	30		IAEFRN
CC(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@H]1C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]3(CO3)[C@@]1(C)[C@H]2O	ZINC000095910410	291300766	/nfs/dbraw/zinc/30/07/66/291300766.db2.gz	VDOXHFZQCMWZFW-JIGBQXPUSA-N	0	0	444.477	-1.845	1	30	biogenic,in-vitro	IAEFRN
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C=C[C@]2(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095910702	291299446	/nfs/dbraw/zinc/29/94/46/291299446.db2.gz	RPQTUGURKSFZTM-MHMJNRRMSA-N	0	0	426.462	-1.136	1	30	biogenic,in-vitro	IAEFRN
C=C1[C@H]2[C@@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=C)[C@H](O)C[C@H]1[C@H](C)C(=O)O[C@H]21	ZINC000095912024	291299441	/nfs/dbraw/zinc/29/94/41/291299441.db2.gz	GHVUDSYPMZZROW-HFZQJYPVSA-N	0	0	426.462	-1.138	1	30	biogenic,in-vitro	IAEFRN
CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@](C)(O)[C@H]4O	ZINC000095914216	291301174	/nfs/dbraw/zinc/30/11/74/291301174.db2.gz	BYYBWPVSIOZRSD-RGWBLQLMSA-N	0	0	426.418	-2.633	1	30	biogenic,in-vitro	IAEFRN
CC1=CC(=O)C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](OC(=O)[C@]3(C)O)[C@@H]12	ZINC000095918880	291301171	/nfs/dbraw/zinc/30/11/71/291301171.db2.gz	FWVFDSSONHZOLQ-PJYHGTLHSA-N	0	0	440.445	-1.671	1	30	biogenic,in-vitro	IAEFRN
C=C1[C@H]2[C@@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@H](O)C[C@H]1[C@H](C)C(=O)O[C@H]21	ZINC000146799791	560044598	/nfs/dbraw/zinc/04/45/98/560044598.db2.gz	GHVUDSYPMZZROW-NOYJVBPASA-N	0	0	426.462	-1.138	1	30	biogenic	IAEFRN
N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)cc1	ZINC000061945123	563151088	/nfs/dbraw/zinc/15/10/88/563151088.db2.gz	DVUCNECCLXCVFX-LSCFUAHRSA-N	0	0	431.434	-1.122	3	30		IAEFRN
C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@H]2C	ZINC000072134914	563164055	/nfs/dbraw/zinc/16/40/55/563164055.db2.gz	BOYYQYRAKVYWCI-JSBOQLKZSA-N	0	0	428.478	-1.058	3	30		IAEFRN
C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@H](O)[C@H]2C	ZINC000072138412	563164265	/nfs/dbraw/zinc/16/42/65/563164265.db2.gz	BOYYQYRAKVYWCI-WCRLOTECSA-N	0	0	428.478	-1.058	3	30		IAEFRN