smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)cc1	ZINC000045370366	205120847	/nfs/dbraw/zinc/12/08/47/205120847.db2.gz	FJXXRZZINKGBFV-KRWDZBQOSA-N	0	1	355.394	1.532	1	30		FDEFMN
C=C(C)CN1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000036221172	204301070	/nfs/dbraw/zinc/30/10/70/204301070.db2.gz	XYNMWXGXZKKUFD-JWOSDPRPSA-N	0	1	365.433	1.981	1	30		FDEFMN
NC(=O)c1cc(-c2cc(N)cc3n[nH]cc32)cc2c(C#CCCO)n[nH]c21	ZINC000103236225	222327986	/nfs/dbraw/zinc/32/79/86/222327986.db2.gz	XXGMYLSAQWSVKM-UHFFFAOYSA-N	0	1	360.377	1.521	1	30		FDEFMN
CC(NN)=C1C(=O)N=c2ccc(Br)cc2=C1c1ccccc1	ZINC000036378050	208159128	/nfs/dbraw/zinc/15/91/28/208159128.db2.gz	HDZVZISOMMWSHD-SBUZPKSBSA-N	0	1	356.223	1.759	1	30		FDEFMN
CC(NN)=C1C(=O)N=c2ccc(Br)cc2=C1c1ccccc1	ZINC000036378051	208158995	/nfs/dbraw/zinc/15/89/95/208158995.db2.gz	HDZVZISOMMWSHD-LKKXKRCMSA-N	0	1	356.223	1.759	1	30		FDEFMN
O=C1[C@H]2[C@@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	ZINC000102956386	209243823	/nfs/dbraw/zinc/24/38/23/209243823.db2.gz	PNWCGRZCAGUPRZ-IYBDPMFKSA-N	0	1	351.362	1.620	1	30		FDEFMN
N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])[N@@H+](Cc2ccccc2C#Cc2ccccc2)C1	ZINC000029563189	210165711	/nfs/dbraw/zinc/16/57/11/210165711.db2.gz	DLMCYSYJJKBPGP-WIYYLYMNSA-N	0	1	364.401	1.527	1	30		FDEFMN
O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	ZINC000096909797	222138115	/nfs/dbraw/zinc/13/81/15/222138115.db2.gz	VIRLRFHANVSLSV-IBGZPJMESA-N	0	1	374.400	1.656	1	30		FDEFMN
COc1cc(Cc2c[nH+]c(N)nc2N)cc(C#CCCC(=O)[O-])c1OC	ZINC000103179239	222323344	/nfs/dbraw/zinc/32/33/44/222323344.db2.gz	NTEDBEJGQHMAKR-UHFFFAOYSA-N	0	1	356.382	1.465	1	30		FDEFMN
NC(=S)C(=NNc1c(Cl)cccc1Cl)C(=O)N1CCOCC1	ZINC000004477693	518300130	/nfs/dbraw/zinc/30/01/30/518300130.db2.gz	BSHOSVFPFCLHJW-WOJGMQOQSA-N	0	1	361.254	1.906	2	30		FDEFMN
Cc1ccccc1NC(=O)C1C(=O)N(c2ccccc2C)C(=O)/C1=N\N	ZINC000102915072	222313497	/nfs/dbraw/zinc/31/34/97/222313497.db2.gz	VWTRPSVZHBVGJR-QJIFYWSCSA-N	0	1	350.378	1.746	1	30		FDEFMN
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)C2C=C(CO)[C@@H](O)C[C@@H]21	ZINC000014612334	560223009	/nfs/dbraw/zinc/22/30/09/560223009.db2.gz	SAUXNHFIRMCZCG-DRZSPHRISA-N	0	1	372.373	1.455	1	30	in-vitro	FDEFMN
O=C1[C@H]2[C@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	ZINC000102956389	222314341	/nfs/dbraw/zinc/31/43/41/222314341.db2.gz	PNWCGRZCAGUPRZ-HZPDHXFCSA-N	0	1	351.362	1.620	1	30		FDEFMN
COc1ccc2c3c1O[C@H]1/C(=N/OCC(=O)[O-])CC[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000004215450	204127661	/nfs/dbraw/zinc/12/76/61/204127661.db2.gz	WKJYCUVUZIIMJA-OIBQYEROSA-N	0	1	372.421	1.821	1	30	in-man	FDEFMN
Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1	ZINC000045370892	205121078	/nfs/dbraw/zinc/12/10/78/205121078.db2.gz	ZXVSXNSLJRCINL-KRWDZBQOSA-N	0	1	355.394	1.532	1	30		FDEFMN
C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1	ZINC000038143031	206336400	/nfs/dbraw/zinc/33/64/00/206336400.db2.gz	IMCZMXPKQMIKAV-QGZVFWFLSA-N	0	1	368.499	1.792	3	30		FDEFMN
Cc1ccccc1NC(=O)C1C(=O)N(c2ccccc2C)C(=O)/C1=N\N	ZINC000102915070	209244038	/nfs/dbraw/zinc/24/40/38/209244038.db2.gz	VWTRPSVZHBVGJR-OAZPQLMHSA-N	0	1	350.378	1.746	1	30		FDEFMN
NC(=[NH2+])NCCc1cc(O)ccc1C1Oc2cc([O-])cc(O)c2C(=O)C1=O	ZINC000085569516	291043530	/nfs/dbraw/zinc/04/35/30/291043530.db2.gz	LNOXSRDYKJJJAR-UHFFFAOYSA-N	0	1	371.349	1.098	1	30	biogenic,in-vitro	FDEFMN
O=C1C=C[C@@]2([N+](=O)[O-])[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	ZINC000040442095	208255366	/nfs/dbraw/zinc/25/53/66/208255366.db2.gz	JXCTWWBMCITXIY-KCUHQSDYSA-N	0	1	368.389	1.586	1	30		FDEFMN
CCn1c2cc(CN(C)C)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049126184	581095516	/nfs/dbraw/zinc/09/55/16/581095516.db2.gz	GFWBYAUCYFKBRF-UHFFFAOYSA-N	0	1	369.429	1.267	1	30		FDEFMN
COc1cc(Nc2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC	ZINC000102917803	222313564	/nfs/dbraw/zinc/31/35/64/222313564.db2.gz	CINIAHWRAYVORB-UHFFFAOYSA-N	0	1	368.349	1.748	1	30		FDEFMN
CNS(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	ZINC000102957787	222315320	/nfs/dbraw/zinc/31/53/20/222315320.db2.gz	JDWAWENQUFCHCT-PFONDFGASA-N	0	1	355.375	1.566	1	30		FDEFMN
C=C(C)CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000026721820	210162171	/nfs/dbraw/zinc/16/21/71/210162171.db2.gz	XYNMWXGXZKKUFD-PSOYPTMXSA-N	0	1	365.433	1.981	1	30		FDEFMN
CN1CCN(CCn2cnc3c2nc(C#N)nc3NC2CCCCC2)CC1	ZINC000022932245	211370153	/nfs/dbraw/zinc/37/01/53/211370153.db2.gz	OGODDSLNRULSMM-UHFFFAOYSA-N	0	1	368.489	1.690	1	30	in-vivo	FDEFMN
CCOc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c2c(c3=O)CCCC2)cc1	ZINC000013116658	211024584	/nfs/dbraw/zinc/02/45/84/211024584.db2.gz	YUEWLNJMCQFPCN-QNGOZBTKSA-N	0	1	353.382	1.421	3	30		FDEFMN
O=C1[C@@H]2[C@@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	ZINC000001623750	210362224	/nfs/dbraw/zinc/36/22/24/210362224.db2.gz	PNWCGRZCAGUPRZ-HOTGVXAUSA-N	0	1	351.362	1.620	1	30		FDEFMN
O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO	ZINC000100849882	222255599	/nfs/dbraw/zinc/25/55/99/222255599.db2.gz	IKLORKBSKYBOFG-XCVCLJGOSA-N	0	1	363.351	1.914	1	30		FDEFMN
C[NH+](C)CCO/N=C1\c2ccn(CC[NH+](C)C)c2C(=O)c2cnccc21	ZINC000101427795	222273903	/nfs/dbraw/zinc/27/39/03/222273903.db2.gz	DKNUTKWGKBDFMK-FXBPSFAMSA-N	0	1	355.442	1.320	1	30		FDEFMN
CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)[nH]c4n3)cc2)CC1	ZINC000103269272	132237324	/nfs/dbraw/zinc/23/73/24/132237324.db2.gz	IDTRKKUNALQEBI-UHFFFAOYSA-N	0	1	361.409	1.685	1	30		FDEFMN
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(NS(C)(=O)=O)cc12	ZINC000013741867	220092132	/nfs/dbraw/zinc/09/21/32/220092132.db2.gz	JPVAMXGMEIIYIU-RGVLZGJSSA-N	0	1	364.475	1.968	1	30		FDEFMN