smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CN2CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1	ZINC000072347278	558944155	/nfs/dbraw/zinc/94/41/55/558944155.db2.gz	ZMGTZXYOUKQASA-OKILXGFUSA-N	-1	3	400.479	2.068	40	10		HECBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCC(OC)OC	ZINC000112291331	560778137	/nfs/dbraw/zinc/77/81/37/560778137.db2.gz	UICGINCDRJPSNS-BOPFTXTBSA-N	-1	3	418.475	2.045	40	10		HECBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1	ZINC000072347280	558944164	/nfs/dbraw/zinc/94/41/64/558944164.db2.gz	ZMGTZXYOUKQASA-ZIAGYGMSSA-N	-1	3	400.479	2.068	40	10		HECBHM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CN(Cc2ccc(N4CCOCC4)cc2)CC3)C1	ZINC000012117873	132354416	/nfs/dbraw/zinc/35/44/16/132354416.db2.gz	MNBDMIOHUFSCNK-SFHVURJKSA-N	-1	3	423.561	2.401	40	10		HECBHM
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000004580757	560898427	/nfs/dbraw/zinc/89/84/27/560898427.db2.gz	CXSBRJVTNIVWIT-ULMVMLMRSA-N	-1	3	400.818	2.339	40	10		HECBHM
CC1CCN(c2nc3c(c(=O)[n-]2)CN(Cc2ccc(N4CCOCC4)cc2)CC3)CC1	ZINC000012117864	132354384	/nfs/dbraw/zinc/35/43/84/132354384.db2.gz	DMUMIYJFMFKEQL-UHFFFAOYSA-N	-1	3	423.561	2.401	40	10		HECBHM
COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000041084276	521944442	/nfs/dbraw/zinc/94/44/42/521944442.db2.gz	JWKBLHQWACRJPB-JEBRHCKLSA-N	-1	3	409.427	2.472	40	10		HECBHM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CN(Cc2ccc(N4CCOCC4)cc2)CC3)C1	ZINC000012117872	132354308	/nfs/dbraw/zinc/35/43/08/132354308.db2.gz	MNBDMIOHUFSCNK-GOSISDBHSA-N	-1	3	423.561	2.401	40	10		HECBHM
O=C1[N-]C(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCCN1CCCCC1	ZINC000108228427	569353455	/nfs/dbraw/zinc/35/34/55/569353455.db2.gz	LZRSVXPBVFKVHO-QBFSEMIESA-N	-1	3	410.902	2.186	40	10		HECBHM
CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2CN(Cc3ccccc3[O-])CCN21	ZINC000253401194	291203490	/nfs/dbraw/zinc/20/34/90/291203490.db2.gz	MPFKMGJTBDBNOB-IBGZPJMESA-N	-1	3	415.559	2.362	40	10	biogenic,in-vitro	HECBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1	ZINC000072347279	558944234	/nfs/dbraw/zinc/94/42/34/558944234.db2.gz	ZMGTZXYOUKQASA-KBPBESRZSA-N	-1	3	400.479	2.068	40	10		HECBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]cn1	ZINC000018129639	558831806	/nfs/dbraw/zinc/83/18/06/558831806.db2.gz	CHQYABRKEOPDKI-LDADJPATSA-N	-1	3	424.486	2.391	40	10		HECBHM
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000019848800	569431082	/nfs/dbraw/zinc/43/10/82/569431082.db2.gz	CXSBRJVTNIVWIT-QOIOWGMHSA-N	-1	3	400.818	2.339	40	10		HECBHM
CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(Cl)c1	ZINC000019934365	558311451	/nfs/dbraw/zinc/31/14/51/558311451.db2.gz	CBJZWMNPMZTFTN-UHFFFAOYSA-N	-1	3	423.922	2.478	40	10		HECBHM
O=c1[n-]c(N2CCOCC2)nc2c1CCN(Cc1ccc(N3CCCCC3)cc1)C2	ZINC000072347204	558943926	/nfs/dbraw/zinc/94/39/26/558943926.db2.gz	UBJSIFDSNDOUMW-UHFFFAOYSA-N	-1	3	409.534	2.155	40	10		HECBHM
Cc1cc(C(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)c2c(=O)[n-]c(=O)n(C)c2n1	ZINC000019716360	558978136	/nfs/dbraw/zinc/97/81/36/558978136.db2.gz	BZNNRGPIHGIQSH-HNNXBMFYSA-N	-1	3	421.501	2.412	40	10		HECBHM
CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1	ZINC000225304600	568628824	/nfs/dbraw/zinc/62/88/24/568628824.db2.gz	NLYITWKENXLARS-UHFFFAOYSA-N	-1	3	411.553	2.457	40	10		HECBHM
O=c1[n-]c(-c2cccnc2)nc2c1CCN(Cc1ccc(N3CCOCC3)cc1)C2	ZINC000012666194	132365997	/nfs/dbraw/zinc/36/59/97/132365997.db2.gz	JMMPQCWKPFHLCB-UHFFFAOYSA-N	-1	3	403.486	2.227	40	10		HECBHM
O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000604381887	568489222	/nfs/dbraw/zinc/48/92/22/568489222.db2.gz	TUYHXUJZDQTRQT-HXUWFJFHSA-N	-1	3	408.502	2.195	40	10	biogenic,in-vitro	HECBHM
CCN1CCCc2cc(CN3CCc4c(nc(N5CCOCC5)[n-]c4=O)C3)ccc21	ZINC000072347206	558943930	/nfs/dbraw/zinc/94/39/30/558943930.db2.gz	MPOGNFJHYJVYCL-UHFFFAOYSA-N	-1	3	409.534	2.350	40	10		HECBHM
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)c1	ZINC000115715461	559188067	/nfs/dbraw/zinc/18/80/67/559188067.db2.gz	KNGMTOCNLJDIGJ-UHFFFAOYSA-N	-1	3	424.906	2.442	40	10		HECBHM
O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCCCO)ccc(NCCCCO)c21	ZINC000005386601	557650201	/nfs/dbraw/zinc/65/02/01/557650201.db2.gz	LHBFYZKHRRLTFH-UHFFFAOYSA-N	-1	3	414.458	2.242	40	10		HECBHM
COc1ccc(/C=C2/SC(=S)N(CC(=O)[N-]C3=NCCS3)C2=O)cc1OC	ZINC000027530631	569366220	/nfs/dbraw/zinc/36/62/20/569366220.db2.gz	UTSUCWGDEUOVLT-MDWZMJQESA-N	-1	3	423.541	2.124	40	10		HECBHM
S=C(NN=c1nc(N2CCCCC2)nc(N2CCOCC2)[n-]1)Nc1ccccc1	ZINC000408724589	557776992	/nfs/dbraw/zinc/77/69/92/557776992.db2.gz	FUMHMIXYGRYBNF-UHFFFAOYSA-N	-1	3	414.539	2.012	40	10		HECBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1cccnc1	ZINC000017088213	560863240	/nfs/dbraw/zinc/86/32/40/560863240.db2.gz	IZBPAFXZODVOIV-UYRXBGFRSA-N	-1	3	409.402	2.319	40	10		HECBHM
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c([O-])c([C@@H](C)CO)c(O)c3C(=O)C(=O)[C@H]2C1(C)C	ZINC000068601839	558863586	/nfs/dbraw/zinc/86/35/86/558863586.db2.gz	WZANACUCNABDFY-XCEACYCFSA-N	-1	3	420.458	2.290	40	10		HECBHM
Cc1cc(C(=O)NCc2ccc3c(c2)CCCN3C(C)C)c2c(=O)[n-]c(=O)n(C)c2n1	ZINC000019662615	558953650	/nfs/dbraw/zinc/95/36/50/558953650.db2.gz	YUKSJWABDPGDNV-UHFFFAOYSA-N	-1	3	421.501	2.021	40	10		HECBHM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000004580755	560898477	/nfs/dbraw/zinc/89/84/77/560898477.db2.gz	CXSBRJVTNIVWIT-ZKNHNOBHSA-N	-1	3	400.818	2.339	40	10		HECBHM
CCOCCCNC(C)=c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1=CC(=O)OC	ZINC000017082831	560862287	/nfs/dbraw/zinc/86/22/87/560862287.db2.gz	KFAYVUQZNVDAHK-AQTBWJFISA-N	-1	3	404.423	2.151	40	10		HECBHM
COCCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC	ZINC000101834122	559148012	/nfs/dbraw/zinc/14/80/12/559148012.db2.gz	FFAUIDNNTABSPL-SFQUDFHCSA-N	-1	3	402.476	2.462	40	10		HECBHM
O=c1[n-]c(N2CCOCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2	ZINC000019292976	558864715	/nfs/dbraw/zinc/86/47/15/558864715.db2.gz	QNFHJNVUWWZFHP-UHFFFAOYSA-N	-1	3	413.497	2.316	40	10		HECBHM
CCC(NCCOC)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC	ZINC000019894243	558303452	/nfs/dbraw/zinc/30/34/52/558303452.db2.gz	NMYDASOJZPTMET-SFQUDFHCSA-N	-1	3	402.476	2.462	40	10		HECBHM
CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1Cl	ZINC000020450318	558365307	/nfs/dbraw/zinc/36/53/07/558365307.db2.gz	SDUBKGDTQVJKCW-UHFFFAOYSA-N	-1	3	423.922	2.478	40	10		HECBHM
Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(N3CCOCC3)nc2C1	ZINC000072347205	558943798	/nfs/dbraw/zinc/94/37/98/558943798.db2.gz	LTDFEIIIVSYBFX-UHFFFAOYSA-N	-1	3	409.534	2.486	40	10		HECBHM
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c([O-])c([C@H](C)CO)c(O)c3C(=O)C(=O)[C@H]2C1(C)C	ZINC000068601843	558863955	/nfs/dbraw/zinc/86/39/55/558863955.db2.gz	WZANACUCNABDFY-AVRFQRQQSA-N	-1	3	420.458	2.290	40	10		HECBHM
Cc1cc(C(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)c2c(=O)[n-]c(=O)n(C)c2n1	ZINC000019716359	558978112	/nfs/dbraw/zinc/97/81/12/558978112.db2.gz	BZNNRGPIHGIQSH-OAHLLOKOSA-N	-1	3	421.501	2.412	40	10		HECBHM
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1[O-]	ZINC000033338889	568696858	/nfs/dbraw/zinc/69/68/58/568696858.db2.gz	CMQREXITLAMMOC-YHYXMXQVSA-N	-1	3	418.212	2.112	40	10		HECBHM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000019848798	569431037	/nfs/dbraw/zinc/43/10/37/569431037.db2.gz	CXSBRJVTNIVWIT-KSVNGYGVSA-N	-1	3	400.818	2.339	40	10		HECBHM