smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@H](C(=O)[O-])[C@@H]1[C@@H](NS(C)(=O)=O)CCN1C(=O)c1coc(C[NH+]2CCCC2)n1	ZINC000003581407	560188893	/nfs/dbraw/zinc/18/88/93/560188893.db2.gz	PWBJTGRBTWYVSH-JQFCIGGWSA-N	0	2	442.538	0.760	1	0	in-vitro	ICAFLN
Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br	ZINC000013520201	562991260	/nfs/dbraw/zinc/99/12/60/562991260.db2.gz	KHBWKBINDOFBGN-UHFFFAOYSA-N	0	2	432.278	0.470	1	0		ICAFLN
Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br	ZINC000013520213	562991284	/nfs/dbraw/zinc/99/12/84/562991284.db2.gz	PUGUGQZVQLLOFL-UHFFFAOYSA-N	0	2	448.733	0.984	1	0		ICAFLN
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000013604559	562997124	/nfs/dbraw/zinc/99/71/24/562997124.db2.gz	FKVRTWTUJJKJFM-AWEZNQCLSA-N	0	2	449.431	0.056	1	0		ICAFLN
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](Cc4c[nH+]c[nH]4)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000013604559	562997123	/nfs/dbraw/zinc/99/71/23/562997123.db2.gz	FKVRTWTUJJKJFM-AWEZNQCLSA-N	0	2	449.431	0.056	1	0		ICAFLN
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)[O-])cc3)cc2n(CC[NH+]2CCOCC2)c1=O	ZINC000013679021	563000771	/nfs/dbraw/zinc/00/07/71/563000771.db2.gz	VBGPJSSMTKOSHT-UHFFFAOYSA-N	0	2	428.445	0.491	1	0		ICAFLN
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000015721744	563017932	/nfs/dbraw/zinc/01/79/32/563017932.db2.gz	IJSCGKNXGRMPHS-FHWLQOOXSA-N	0	2	441.488	0.260	1	0		ICAFLN
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000015721744	563017930	/nfs/dbraw/zinc/01/79/30/563017930.db2.gz	IJSCGKNXGRMPHS-FHWLQOOXSA-N	0	2	441.488	0.260	1	0		ICAFLN
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)CC1	ZINC000026024721	563028747	/nfs/dbraw/zinc/02/87/47/563028747.db2.gz	CMTGIRFLICSHKD-UHFFFAOYSA-N	0	2	443.869	0.037	1	0		ICAFLN
C[C@@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1	ZINC000026376654	563031147	/nfs/dbraw/zinc/03/11/47/563031147.db2.gz	PBFYZPDIXDXMIS-UXEPBGEESA-N	0	2	448.419	0.911	1	0		ICAFLN
CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000026379247	563031365	/nfs/dbraw/zinc/03/13/65/563031365.db2.gz	DCCSQIKGNBZCFZ-NTZNESFSSA-N	0	2	434.392	0.521	1	0		ICAFLN
CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000026381914	563031445	/nfs/dbraw/zinc/03/14/45/563031445.db2.gz	DCCSQIKGNBZCFZ-GMXVVIOVSA-N	0	2	434.392	0.521	1	0		ICAFLN
O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](C(CO)(CO)CO)CC3)c(F)cc2c1=O	ZINC000026944613	563037966	/nfs/dbraw/zinc/03/79/66/563037966.db2.gz	TZHUZTWTURULJX-UHFFFAOYSA-N	0	2	435.452	0.011	1	0		ICAFLN
Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](Cc4c[nH]c[nH+]4)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000027432072	563042381	/nfs/dbraw/zinc/04/23/81/563042381.db2.gz	FKVRTWTUJJKJFM-CQSZACIVSA-N	0	2	449.431	0.056	1	0		ICAFLN
Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](Cc4c[nH+]c[nH]4)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000027432072	563042379	/nfs/dbraw/zinc/04/23/79/563042379.db2.gz	FKVRTWTUJJKJFM-CQSZACIVSA-N	0	2	449.431	0.056	1	0		ICAFLN
COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc1OC	ZINC000028009322	563049592	/nfs/dbraw/zinc/04/95/92/563049592.db2.gz	IKTHRERUSYOAGA-SRKDFGFSSA-N	0	2	440.452	0.764	1	0		ICAFLN
COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3ccc(OC)c(OC)c3)[nH]c2=O)c(OC)c1	ZINC000028010420	563049670	/nfs/dbraw/zinc/04/96/70/563049670.db2.gz	KEXKQMCLCZUDLV-BZFPRQMESA-N	0	2	440.452	0.764	1	0		ICAFLN
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc(OC)c1	ZINC000028020440	563050066	/nfs/dbraw/zinc/05/00/66/563050066.db2.gz	BWXCCOQGLRZQAH-PEMJCMRISA-N	0	2	440.452	0.764	1	0		ICAFLN
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3c(OC)cc(OC)cc3OC)[nH]c2=O)cc(OC)c1	ZINC000028020571	563050019	/nfs/dbraw/zinc/05/00/19/563050019.db2.gz	HSHYBBXELSGITB-WFPDFGJGSA-N	0	2	440.452	0.764	1	0		ICAFLN
O=C([O-])Cn1c(=O)c2ccccc2n(Cc2[nH+]c3ccccc3n2CCn2cnnn2)c1=O	ZINC000028824526	563066155	/nfs/dbraw/zinc/06/61/55/563066155.db2.gz	NWEONOGQPKPBJU-UHFFFAOYSA-N	0	2	446.427	0.333	1	0		ICAFLN
Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H]([NH3+])CCC(=O)[O-])cc3)cnc2n1	ZINC000029224646	563076927	/nfs/dbraw/zinc/07/69/27/563076927.db2.gz	ULAKSKJGSNQDHB-CQSZACIVSA-N	0	2	438.448	0.250	1	0		ICAFLN
CCCc1c(O)n(Cc2ccc(OC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090833	563085543	/nfs/dbraw/zinc/08/55/43/563085543.db2.gz	NYJNMTLNFOMLBZ-UHFFFAOYSA-N	0	2	425.445	0.762	1	0		ICAFLN
CCOCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090841	563085560	/nfs/dbraw/zinc/08/55/60/563085560.db2.gz	RYVVANMQHICBLJ-UHFFFAOYSA-N	0	2	425.445	0.380	1	0		ICAFLN
CCOC(=O)Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C	ZINC000034168929	563085739	/nfs/dbraw/zinc/08/57/39/563085739.db2.gz	LVOSUQLYUCYKGQ-UHFFFAOYSA-N	0	2	425.445	0.835	1	0		ICAFLN
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1nn[nH]n1	ZINC000036518548	563095625	/nfs/dbraw/zinc/09/56/25/563095625.db2.gz	SZMXBVLFEKAFCW-UHFFFAOYSA-N	0	2	428.428	0.282	1	0		ICAFLN
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1c[nH]nn1	ZINC000036519989	563095716	/nfs/dbraw/zinc/09/57/16/563095716.db2.gz	ZHXKMYZORWGULJ-UHFFFAOYSA-N	0	2	427.440	0.887	1	0		ICAFLN
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)[nH]1	ZINC000036925337	563095814	/nfs/dbraw/zinc/09/58/14/563095814.db2.gz	JCPFQCVHVNAMDF-UHFFFAOYSA-N	0	2	443.439	0.647	1	0		ICAFLN
COc1ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2=O)cc1	ZINC000095913692	291313788	/nfs/dbraw/zinc/31/37/88/291313788.db2.gz	UWRLUNPRLSNXRR-GTVLSUKOSA-N	0	2	430.409	0.689	1	0	biogenic,in-vitro	ICAFLN