smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCNC(=O)[C@@H](N)CN	ZINC000043833302	175115027	/nfs/dbraw/zinc/11/50/27/175115027.db2.gz	IQDZZBWWEUBXEU-AWEZNQCLSA-N	0	3	271.449	2.310	1	30		CEEFHN
CN(C)C[C@@H]1CC/C(=C\c2ccc3c(c2)OCO3)C1=O	ZINC000006371990	170195869	/nfs/dbraw/zinc/19/58/69/170195869.db2.gz	OKRBFQOAHNCZGH-WHGQRRHOSA-N	0	3	273.332	2.339	1	30		CEEFHN
COc1ccc(C(=O)C(=C(SC)SC)[C@H](N)O)cc1	ZINC000086861292	327159180	/nfs/dbraw/zinc/15/91/80/327159180.db2.gz	XUVIDSSRWVJYKF-GFCCVEGCSA-N	0	3	299.417	2.093	2	30		CEEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCCCC1	ZINC000028464962	581093366	/nfs/dbraw/zinc/09/33/66/581093366.db2.gz	XQMMRCARCWKOAK-QPSCCSFWSA-N	0	3	287.407	2.353	1	30		CEEFHN
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1CC	ZINC000006412147	170199651	/nfs/dbraw/zinc/19/96/51/170199651.db2.gz	AYMAGGCHYFJDCB-CYBMUJFWSA-N	0	3	271.364	2.500	1	30		CEEFHN
CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC#N	ZINC000005810986	170142025	/nfs/dbraw/zinc/14/20/25/170142025.db2.gz	IMNLQMSFODLWLY-CQSZACIVSA-N	0	3	298.342	2.396	1	30		CEEFHN
CCC(CC)(CC)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N	ZINC000028463684	171559359	/nfs/dbraw/zinc/55/93/59/171559359.db2.gz	KEEKHXGAOQTHNV-FVCCEPFGSA-N	0	3	263.385	2.043	1	30		CEEFHN
CCCCCCCCCCCCNC(=O)[C@H](N)CN	ZINC000043833296	175115022	/nfs/dbraw/zinc/11/50/22/175115022.db2.gz	IQDZZBWWEUBXEU-CQSZACIVSA-N	0	3	271.449	2.310	1	30		CEEFHN
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000003964520	279487398	/nfs/dbraw/zinc/48/73/98/279487398.db2.gz	CNEBXOWFQASQAR-FTDXYOEWSA-N	0	3	299.418	2.043	1	30		CEEFHN
C=CCOC(=O)N[C@@H](c1ccccc1)C(C)[N+](=O)[O-]	ZINC000072136851	176322191	/nfs/dbraw/zinc/32/21/91/176322191.db2.gz	QOVZYGNZEUJFOB-CMPLNLGQSA-N	0	3	264.281	2.305	1	30		CEEFHN
CC(C)CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	ZINC000096063830	185083714	/nfs/dbraw/zinc/08/37/14/185083714.db2.gz	ILQJANXGEUTJOO-DLBZAZTESA-N	0	3	297.402	2.389	1	30		CEEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCCCC1	ZINC000013648741	581093317	/nfs/dbraw/zinc/09/33/17/581093317.db2.gz	XQMMRCARCWKOAK-CBBWQLFWSA-N	0	3	287.407	2.353	1	30		CEEFHN
N#Cc1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1	ZINC000027559560	171521651	/nfs/dbraw/zinc/52/16/51/171521651.db2.gz	NYKHWUCIZYMQBG-UHFFFAOYSA-N	0	3	280.287	2.083	1	30		CEEFHN
Cc1cc(C)cc(C#C[C@]2(O)CN3CCC2CC3)c1	ZINC000040379089	174249969	/nfs/dbraw/zinc/24/99/69/174249969.db2.gz	WPPWBPLDPXINDN-KRWDZBQOSA-N	0	3	255.361	2.112	1	30		CEEFHN
C=CCOC(=O)N[C@H](c1ccccc1)C(C)[N+](=O)[O-]	ZINC000072136849	176322164	/nfs/dbraw/zinc/32/21/64/176322164.db2.gz	QOVZYGNZEUJFOB-JQWIXIFHSA-N	0	3	264.281	2.305	1	30		CEEFHN
C=CCc1cc(N2CCNCC2)nc2ccc([N+](=O)[O-])cc12	ZINC000013439737	534417136	/nfs/dbraw/zinc/41/71/36/534417136.db2.gz	MQKUUUQECTZPIV-UHFFFAOYSA-N	0	3	298.346	2.281	1	30	in-vivo	CEEFHN
C=CC1([C@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCCCC1	ZINC000169348685	581093277	/nfs/dbraw/zinc/09/32/77/581093277.db2.gz	XQMMRCARCWKOAK-GBJTYRQASA-N	0	3	287.407	2.353	1	30		CEEFHN
Cc1ccc(COC[n+]2ccc(/C=N/[O-])cc2)cc1	ZINC000103181830	185814194	/nfs/dbraw/zinc/81/41/94/185814194.db2.gz	PQTUROQCEHMBIX-UHFFFAOYSA-O	0	3	257.313	2.265	1	30		CEEFHN
CCC(CC)(CC)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N	ZINC000169360335	188660907	/nfs/dbraw/zinc/66/09/07/188660907.db2.gz	KEEKHXGAOQTHNV-UMSGYPCISA-N	0	3	263.385	2.043	1	30		CEEFHN
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cccs1	ZINC000040892165	581095130	/nfs/dbraw/zinc/09/51/30/581095130.db2.gz	HBJWZGFYXRRNDE-QWRGUYRKSA-N	0	3	295.383	2.035	1	30		CEEFHN
C#CCCN1CC[C@]2(O)c3cc(O)ccc3C[C@H]1C2(C)C	ZINC000005765454	170138417	/nfs/dbraw/zinc/13/84/17/170138417.db2.gz	YEFFVIUQXXNVGG-WMZOPIPTSA-N	0	3	285.387	2.260	1	30	in-man	CEEFHN
COc1cc2c3c(c1OC)[C@]1(C=CC(=O)CC1)C[C@H]3NCC2	ZINC000013411112	290843535	/nfs/dbraw/zinc/84/35/35/290843535.db2.gz	WQKRIBXUPQCEGV-ACJLOTCBSA-N	0	3	299.370	2.451	1	30	biogenic,in-vitro	CEEFHN
CC(C)(S)CN1CCN(CC(C)(C)S)CC1	ZINC000029392726	171596435	/nfs/dbraw/zinc/59/64/35/171596435.db2.gz	YFQFJYPGGDNOIQ-UHFFFAOYSA-N	0	3	262.488	2.021	1	30		CEEFHN
CCC(CC)(CC)[C@@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N	ZINC000058662478	521402957	/nfs/dbraw/zinc/40/29/57/521402957.db2.gz	KEEKHXGAOQTHNV-LOWDOPEQSA-N	0	3	263.385	2.043	1	30		CEEFHN
CSC(SC)=C(C(=O)c1cccc(C)c1)[C@@H](N)O	ZINC000086861277	327159160	/nfs/dbraw/zinc/15/91/60/327159160.db2.gz	ZINNBEKVSYOYBR-LBPRGKRZSA-N	0	3	283.418	2.392	2	30		CEEFHN
COc1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1	ZINC000095588770	185011747	/nfs/dbraw/zinc/01/17/47/185011747.db2.gz	VIGKNQGROCRYOG-BMANGOCTSA-N	0	3	260.337	2.140	1	30		CEEFHN
CCC(CC)(CC)[C@@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N	ZINC000028463681	171559070	/nfs/dbraw/zinc/55/90/70/171559070.db2.gz	KEEKHXGAOQTHNV-NDBYEHHHSA-N	0	3	263.385	2.043	1	30		CEEFHN
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000028458834	171559076	/nfs/dbraw/zinc/55/90/76/171559076.db2.gz	CNEBXOWFQASQAR-FXLQCYDMSA-N	0	3	299.418	2.043	1	30		CEEFHN
C=CCOC(=O)N[C@H](c1ccccc1)C(C)[N+](=O)[O-]	ZINC000072136850	176322130	/nfs/dbraw/zinc/32/21/30/176322130.db2.gz	QOVZYGNZEUJFOB-PWSUYJOCSA-N	0	3	264.281	2.305	1	30		CEEFHN
C#CCNC[C@H](O)COc1ccccc1-c1ccccc1	ZINC000096934636	185133366	/nfs/dbraw/zinc/13/33/66/185133366.db2.gz	OZLDJHAVXHELRB-INIZCTEOSA-N	0	3	281.355	2.316	1	30		CEEFHN
CSC(SC)=C(C(=O)c1cccc(C)c1)[C@H](N)O	ZINC000086861278	327159171	/nfs/dbraw/zinc/15/91/71/327159171.db2.gz	ZINNBEKVSYOYBR-GFCCVEGCSA-N	0	3	283.418	2.392	2	30		CEEFHN
C=CC1([C@@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCCCC1	ZINC000169348683	581093258	/nfs/dbraw/zinc/09/32/58/581093258.db2.gz	XQMMRCARCWKOAK-YJNKXOJESA-N	0	3	287.407	2.353	1	30		CEEFHN
COc1ccc(C(=O)C(=C(SC)SC)[C@@H](N)O)cc1	ZINC000086861290	327159270	/nfs/dbraw/zinc/15/92/70/327159270.db2.gz	XUVIDSSRWVJYKF-LBPRGKRZSA-N	0	3	299.417	2.093	2	30		CEEFHN
N=C(N)NN=C1C[C@@H](c2ccccc2)Oc2ccccc21	ZINC000013474657	170553611	/nfs/dbraw/zinc/55/36/11/170553611.db2.gz	UVKAJPXGNFZMFH-SJPXOZHESA-N	0	3	280.331	2.398	1	30		CEEFHN
COc1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1	ZINC000095588769	185012427	/nfs/dbraw/zinc/01/24/27/185012427.db2.gz	VIGKNQGROCRYOG-VGVSSDJJSA-N	0	3	260.337	2.140	1	30		CEEFHN
CCCCCCC[C@@H]1OC2=C(C(=O)C(C)O2)[C@H](O)[C@@]1(C)O	ZINC000044280455	175158757	/nfs/dbraw/zinc/15/87/57/175158757.db2.gz	YVCGKKHYXVEPMA-KHJVZFFJSA-N	0	3	298.379	2.057	1	30		CEEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCCC1	ZINC000028464952	581093261	/nfs/dbraw/zinc/09/32/61/581093261.db2.gz	XQMMRCARCWKOAK-KBXIAJHMSA-N	0	3	287.407	2.353	1	30		CEEFHN
C#CCn1c(CNCC)nc2c1cnc1ccccc21	ZINC000072170658	176333034	/nfs/dbraw/zinc/33/30/34/176333034.db2.gz	DRAUKPUCIABPJF-UHFFFAOYSA-N	0	3	264.332	2.327	1	30		CEEFHN
N=C(N)NN=C1C[C@H](c2ccccc2)Oc2ccccc21	ZINC000013474658	170553621	/nfs/dbraw/zinc/55/36/21/170553621.db2.gz	UVKAJPXGNFZMFH-DQPIFXJKSA-N	0	3	280.331	2.398	1	30		CEEFHN
CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC#N	ZINC000102953147	185800539	/nfs/dbraw/zinc/80/05/39/185800539.db2.gz	IMNLQMSFODLWLY-AWEZNQCLSA-N	0	3	298.342	2.396	1	30		CEEFHN
Cc1cc(C)cc(C#C[C@@]2(O)CN3CCC2CC3)c1	ZINC000040379090	174249861	/nfs/dbraw/zinc/24/98/61/174249861.db2.gz	WPPWBPLDPXINDN-QGZVFWFLSA-N	0	3	255.361	2.112	1	30		CEEFHN
C#CCNC[C@H](O)CN(C)c1ccc(-c2ccccc2)cc1	ZINC000096934876	185133172	/nfs/dbraw/zinc/13/31/72/185133172.db2.gz	DMLHVHNPRLMTMM-IBGZPJMESA-N	0	3	294.398	2.374	1	30		CEEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCCC1	ZINC000028464957	581093326	/nfs/dbraw/zinc/09/33/26/581093326.db2.gz	XQMMRCARCWKOAK-APIJFGDWSA-N	0	3	287.407	2.353	1	30		CEEFHN
C#CCNC[C@@H](O)CN(C)c1ccc(-c2ccccc2)cc1	ZINC000096934875	185132982	/nfs/dbraw/zinc/13/29/82/185132982.db2.gz	DMLHVHNPRLMTMM-LJQANCHMSA-N	0	3	294.398	2.374	1	30		CEEFHN
C#CCNC[C@@H](O)COc1ccccc1-c1ccccc1	ZINC000096934637	185132955	/nfs/dbraw/zinc/13/29/55/185132955.db2.gz	OZLDJHAVXHELRB-MRXNPFEDSA-N	0	3	281.355	2.316	1	30		CEEFHN
C=CCOC(=O)N[C@@H](c1ccccc1)C(C)[N+](=O)[O-]	ZINC000008689921	170345936	/nfs/dbraw/zinc/34/59/36/170345936.db2.gz	QOVZYGNZEUJFOB-ZYHUDNBSSA-N	0	3	264.281	2.305	1	30		CEEFHN
CC(C)(Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N	ZINC000013522938	581093291	/nfs/dbraw/zinc/09/32/91/581093291.db2.gz	OJMOEYSKCJLXLI-HNNXBMFYSA-N	0	3	285.391	2.112	1	30		CEEFHN
COc1ccccc1/C=N/O[C@H]1CN2CCC1CC2	ZINC000095589187	185013511	/nfs/dbraw/zinc/01/35/11/185013511.db2.gz	WPBAMYVYMIMGSA-BMANGOCTSA-N	0	3	260.337	2.140	1	30		CEEFHN
N=C(N)NN=Cc1ccc(Cl)c(C(F)(F)F)c1	ZINC000045315590	175358170	/nfs/dbraw/zinc/35/81/70/175358170.db2.gz	SYKKEBRXRXCNEC-AYSLTRBKSA-N	0	3	264.638	2.176	1	30		CEEFHN
COc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2	ZINC000095589186	185014735	/nfs/dbraw/zinc/01/47/35/185014735.db2.gz	WPBAMYVYMIMGSA-VGVSSDJJSA-N	0	3	260.337	2.140	1	30		CEEFHN
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000028458831	171559172	/nfs/dbraw/zinc/55/91/72/171559172.db2.gz	CNEBXOWFQASQAR-NDBHLBKRSA-N	0	3	299.418	2.043	1	30		CEEFHN
CC(C)(C)N(CCO)CCC(=O)c1ccc(C#N)cc1	ZINC000045386255	175372084	/nfs/dbraw/zinc/37/20/84/175372084.db2.gz	YZZMALYLDXYKQQ-UHFFFAOYSA-N	0	3	274.364	2.224	1	30		CEEFHN