smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)OC2(CCN(C)CC2)C1=O	ZINC000000011058	166350821	/nfs/dbraw/zinc/35/08/21/166350821.db2.gz	WTZBFOXXTSPHQO-UHFFFAOYSA-N	0	3	224.260	0.616	1	30		BCEFHN
CC(C)C[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N	ZINC000095591671	188320318	/nfs/dbraw/zinc/32/03/18/188320318.db2.gz	LXCASKAHNFUJCS-RCWTZXSCSA-N	0	3	221.304	0.873	1	30		BCEFHN
N=C(NN=CN)C(Cl)(Cl)Cl	ZINC000169323822	181197865	/nfs/dbraw/zinc/19/78/65/181197865.db2.gz	OQQPTAMJWZZDDK-UHFFFAOYSA-N	0	3	203.460	0.825	1	30		BCEFHN
NC(=S)N/N=C/[C@@H]1NCC[C@H]2CCCC[C@@H]21	ZINC000103114776	181317397	/nfs/dbraw/zinc/31/73/97/181317397.db2.gz	HCACKCWRKGRANL-GHPMEUQYSA-N	0	3	240.376	0.974	1	30		BCEFHN
CC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O	ZINC000053119572	188300612	/nfs/dbraw/zinc/30/06/12/188300612.db2.gz	NLYQMOUIZRAOBX-WCABBAIRSA-N	0	3	239.344	0.927	1	30		BCEFHN
N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCC1	ZINC000040896715	181061611	/nfs/dbraw/zinc/06/16/11/181061611.db2.gz	PZKPEQIDDPPZQI-WPRPVWTQSA-N	0	3	225.267	0.591	1	30		BCEFHN
CN1CCN=C1[C@@H]1O[C@@H]1c1cccnc1	ZINC000027527202	187255775	/nfs/dbraw/zinc/25/57/75/187255775.db2.gz	QIJDYMWMHRHUEW-NXEZZACHSA-N	0	3	203.245	0.865	1	30		BCEFHN
C[N+]1=C2C(=C([O-])C(Cl)=C(Cl)C2=O)C=N1	ZINC000100989954	187290998	/nfs/dbraw/zinc/29/09/98/187290998.db2.gz	LMQVVLHLFUAVEP-GSVOUGTGSA-N	0	3	232.046	0.526	1	30		BCEFHN
N#Cc1ccc2nc(N3CCNCC3)cnc2c1	ZINC000025967759	132333329	/nfs/dbraw/zinc/33/33/29/132333329.db2.gz	CJYRCGCHBUJFCY-UHFFFAOYSA-N	0	3	239.282	0.911	1	30		BCEFHN
CC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O	ZINC000053244117	171382856	/nfs/dbraw/zinc/38/28/56/171382856.db2.gz	SVTPKDSKXXOAAJ-DKIAZLNASA-N	0	3	239.344	0.927	1	30		BCEFHN
C[C@H]1CC(=O)N1CC#CCN1CCCC1	ZINC000027655033	177062757	/nfs/dbraw/zinc/06/27/57/177062757.db2.gz	WCBYJIYQSNPEQD-NSHDSACASA-N	0	3	206.289	0.706	1	30		BCEFHN
C=CCn1ccc(N2C[C@H](CN)OC2=O)c1	ZINC000073224153	187359652	/nfs/dbraw/zinc/35/96/52/187359652.db2.gz	AGGQCZYMCYFYPI-JTQLQIEISA-N	0	3	221.260	0.958	1	30		BCEFHN
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCC1	ZINC000026577922	181070977	/nfs/dbraw/zinc/07/09/77/181070977.db2.gz	XPGYYNDOLOUHDM-ZNSHCXBVSA-N	0	3	219.288	0.627	1	30		BCEFHN
CNC(=O)C1(C#N)SCC(N(C)C)CS1	ZINC000103191946	173221141	/nfs/dbraw/zinc/22/11/41/173221141.db2.gz	BHDBSZCWICNRNF-UHFFFAOYSA-N	0	3	245.373	0.362	1	30		BCEFHN
CNC(=O)N(C)[C@H](C)C#CCN1CCCC1	ZINC000013726889	173284370	/nfs/dbraw/zinc/28/43/70/173284370.db2.gz	SECRJGGEIYJCOI-LLVKDONJSA-N	0	3	223.320	0.745	1	30		BCEFHN
CCN(CC)CC#CCN(C(C)=O)C(C)=O	ZINC000027651987	187207757	/nfs/dbraw/zinc/20/77/57/187207757.db2.gz	VQAULZGCVGSZBE-UHFFFAOYSA-N	0	3	224.304	0.727	1	30		BCEFHN
CC(=O)N(C(C)=O)[C@@H](C)C#CCN1CCCC1	ZINC000027647123	188233797	/nfs/dbraw/zinc/23/37/97/188233797.db2.gz	JRNKPQVEBTTXNH-NSHDSACASA-N	0	3	236.315	0.869	1	30		BCEFHN
N=C(N)NN=Cc1cc2ccccc2[nH]1	ZINC000095598678	181322689	/nfs/dbraw/zinc/32/26/89/181322689.db2.gz	SLFPJYVFAIGEKQ-AWNIVKPZSA-N	0	3	201.233	0.775	1	30		BCEFHN
CC(=O)N(CC#CCN1CCCC1)C(C)=O	ZINC000027646771	187207721	/nfs/dbraw/zinc/20/77/21/187207721.db2.gz	YSPKJODQLIOHOF-UHFFFAOYSA-N	0	3	222.288	0.481	1	30		BCEFHN
N#C[C@H]1CC=NN1C(=O)CN[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000028349375	181068059	/nfs/dbraw/zinc/06/80/59/181068059.db2.gz	NDVKWGMPXUTCCN-IRCOFANPSA-N	0	3	246.314	0.875	1	30		BCEFHN
CNC(=O)N(C)[C@@H](C)C#CCN1CCCC1	ZINC000013726886	173284385	/nfs/dbraw/zinc/28/43/85/173284385.db2.gz	SECRJGGEIYJCOI-NSHDSACASA-N	0	3	223.320	0.745	1	30		BCEFHN
COc1ccc2cnn(NC3=NCCN3)c2c1	ZINC000040845363	175226725	/nfs/dbraw/zinc/22/67/25/175226725.db2.gz	GFLZNJWRBDBQQT-UHFFFAOYSA-N	0	3	231.259	0.357	1	30		BCEFHN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCN	ZINC000028130980	178199541	/nfs/dbraw/zinc/19/95/41/178199541.db2.gz	LUHXSUYCFDSMSW-NSHDSACASA-N	0	3	237.303	0.752	1	30		BCEFHN
N#C[C@H]1CC=NN1C(=O)CN[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000028349382	181067717	/nfs/dbraw/zinc/06/77/17/181067717.db2.gz	NDVKWGMPXUTCCN-QCNOEVLYSA-N	0	3	246.314	0.875	1	30		BCEFHN
N#C[C@H](Cc1ccccc1)N1CC[C@H](N)C1=O	ZINC000040828774	181064107	/nfs/dbraw/zinc/06/41/07/181064107.db2.gz	CSCAFYKKDHBFCZ-RYUDHWBXSA-N	0	3	229.283	0.681	1	30		BCEFHN
N#C[C@@H]1CC=NN1C(=O)CNC1CCCC1	ZINC000028367661	181059169	/nfs/dbraw/zinc/05/91/69/181059169.db2.gz	YOOTUXWVZPEHKO-JTQLQIEISA-N	0	3	220.276	0.629	1	30		BCEFHN
N#C[C@@H]1CSCN1C(=O)[C@@H](N)C1CCCC1	ZINC000026653522	181061722	/nfs/dbraw/zinc/06/17/22/181061722.db2.gz	XPEGWELPCYLZOC-ZJUUUORDSA-N	0	3	239.344	0.929	1	30		BCEFHN
N=C(N)NN=Cc1ccc2[nH]ccc2c1	ZINC000095598643	181188347	/nfs/dbraw/zinc/18/83/47/181188347.db2.gz	YREGOSFUPFPQTJ-MKMNVTDBSA-N	0	3	201.233	0.985	1	30		BCEFHN
CC[C@H](C)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N	ZINC000026577796	171393991	/nfs/dbraw/zinc/39/39/91/171393991.db2.gz	LUTFOWIAVZHQKU-DAWVFNFOSA-N	0	3	221.304	0.873	1	30		BCEFHN
CC(=O)N1C(=O)CC[C@@H]1C#CCN1CCCC1	ZINC000027979869	188060181	/nfs/dbraw/zinc/06/01/81/188060181.db2.gz	FKLXWHYPNWTJAG-LBPRGKRZSA-N	0	3	234.299	0.623	1	30		BCEFHN
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCCN1	ZINC000026577757	181070844	/nfs/dbraw/zinc/07/08/44/181070844.db2.gz	MEIRVURVJOLSIQ-ZNSHCXBVSA-N	0	3	219.288	0.641	1	30		BCEFHN
NC(=S)N=Nc1ccc(N=NC(N)N)cc1	ZINC000100494502	181314915	/nfs/dbraw/zinc/31/49/15/181314915.db2.gz	ANZIOUQAFBXNHU-FYWRMAATSA-N	0	3	237.292	0.614	1	30		BCEFHN
C[C@@H]1CC(=O)N1CC#CCN1CCCC1	ZINC000027655030	176049558	/nfs/dbraw/zinc/04/95/58/176049558.db2.gz	WCBYJIYQSNPEQD-LLVKDONJSA-N	0	3	206.289	0.706	1	30		BCEFHN
CC[C@@H](C)[C@@H](N)C(=O)N1N=CC[C@H]1C#N	ZINC000028382213	581094332	/nfs/dbraw/zinc/09/43/32/581094332.db2.gz	WQIOWTVCAGKCLE-HRDYMLBCSA-N	0	3	208.265	0.470	1	30		BCEFHN
CC[C@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@@H]1C#N	ZINC000026578027	171393972	/nfs/dbraw/zinc/39/39/72/171393972.db2.gz	YVPZBTSCIXRSNT-GEVSDDDWSA-N	0	3	221.304	0.730	1	30		BCEFHN
CN(C)C=Nc1cc(=O)[nH]c(=O)n1CC1CC1	ZINC000100438964	172352155	/nfs/dbraw/zinc/35/21/55/172352155.db2.gz	QWWLMJVSKHNDGF-KPKJPENVSA-N	0	3	236.275	0.168	3	30		BCEFHN
CN1CCN(CC#CCN2CCCC2)C1=O	ZINC000001894095	173076500	/nfs/dbraw/zinc/07/65/00/173076500.db2.gz	WSUDGBJNOLZUBI-UHFFFAOYSA-N	0	3	221.304	0.453	1	30		BCEFHN
CN1CCN=C1[C@H]1O[C@@H]1c1cccnc1	ZINC000027527203	188109796	/nfs/dbraw/zinc/10/97/96/188109796.db2.gz	QIJDYMWMHRHUEW-ZJUUUORDSA-N	0	3	203.245	0.865	1	30		BCEFHN
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C1CCC1	ZINC000026577923	181070886	/nfs/dbraw/zinc/07/08/86/181070886.db2.gz	XPGYYNDOLOUHDM-CHWFTXMASA-N	0	3	219.288	0.627	1	30		BCEFHN
CC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@@H]1C#N	ZINC000026577155	581094176	/nfs/dbraw/zinc/09/41/76/581094176.db2.gz	IGRUXQWGUWXGOQ-IMSYWVGJSA-N	0	3	207.277	0.340	1	30		BCEFHN
N#C[C@H]1CC=NN1C(=O)CNC1CCCC1	ZINC000028367655	181067148	/nfs/dbraw/zinc/06/71/48/181067148.db2.gz	YOOTUXWVZPEHKO-SNVBAGLBSA-N	0	3	220.276	0.629	1	30		BCEFHN
N=C(N)NN=Cc1ccc(N2CCOCC2)cc1	ZINC000006189310	132318149	/nfs/dbraw/zinc/31/81/49/132318149.db2.gz	DEKLEPKHEPCFMW-OQLLNIDSSA-N	0	3	247.302	0.131	3	30		BCEFHN
C(#CCN1CCCC1)COC1=NOCC1	ZINC000025985556	166226198	/nfs/dbraw/zinc/22/61/98/166226198.db2.gz	JBWNQBYECBRHET-UHFFFAOYSA-N	0	3	208.261	0.836	1	30		BCEFHN
CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@]21C#N	ZINC000013560878	171394272	/nfs/dbraw/zinc/39/42/72/171394272.db2.gz	VFMGPTHTVPHION-MIZYBKAJSA-N	0	3	221.304	0.874	1	30		BCEFHN
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H]1CCCCN1	ZINC000026577758	181070696	/nfs/dbraw/zinc/07/06/96/181070696.db2.gz	MEIRVURVJOLSIQ-DBIOUOCHSA-N	0	3	219.288	0.641	1	30		BCEFHN
NC(=S)N/N=C/[C@@H]1NCC[C@@H]2CCCC[C@H]12	ZINC000103114774	181317953	/nfs/dbraw/zinc/31/79/53/181317953.db2.gz	HCACKCWRKGRANL-WDRPZZEVSA-N	0	3	240.376	0.974	1	30		BCEFHN
CCCN1CCC(=O)N(CCC#N)CC1	ZINC000036383176	169187495	/nfs/dbraw/zinc/18/74/95/169187495.db2.gz	GMFYZGJTOUHMQT-UHFFFAOYSA-N	0	3	209.293	0.844	1	30		BCEFHN
N#Cc1cc2cccnc2nc1N1CCNCC1	ZINC000028387677	132333923	/nfs/dbraw/zinc/33/39/23/132333923.db2.gz	VOGAEOFLKGBKDH-UHFFFAOYSA-N	0	3	239.282	0.911	1	30		BCEFHN
CC[C@H](C)[C@@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000040829423	171369597	/nfs/dbraw/zinc/36/95/97/171369597.db2.gz	MJBNFAWLBDDEBY-AATLWQCWSA-N	0	3	227.283	0.822	1	30		BCEFHN
CC1=CC2=C(C)C(=O)[C@@](C)(O)[C@@H](O)C2CO1	ZINC000225455561	187494243	/nfs/dbraw/zinc/49/42/43/187494243.db2.gz	CGRHRRPYPFDVGZ-ADEWGFFLSA-N	0	3	224.256	0.548	1	30		BCEFHN
CCn1cc[n+](CCN(C)C)c1C=N[O-]	ZINC000028770049	188110385	/nfs/dbraw/zinc/11/03/85/188110385.db2.gz	KRDUJJXCSPSWRB-UHFFFAOYSA-O	0	3	211.289	0.165	1	30		BCEFHN
N#C[C@@H]1CSCN1C(=O)[C@H](N)C1CCCC1	ZINC000026653527	181061825	/nfs/dbraw/zinc/06/18/25/181061825.db2.gz	XPEGWELPCYLZOC-NXEZZACHSA-N	0	3	239.344	0.929	1	30		BCEFHN
CC[C@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N	ZINC000013560880	171394406	/nfs/dbraw/zinc/39/44/06/171394406.db2.gz	YVPZBTSCIXRSNT-LXUNUROVSA-N	0	3	221.304	0.730	1	30		BCEFHN
CC[C@H](C)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N	ZINC000026577324	171394750	/nfs/dbraw/zinc/39/47/50/171394750.db2.gz	LUTFOWIAVZHQKU-GEVSDDDWSA-N	0	3	221.304	0.873	1	30		BCEFHN
CC[C@@H](C)[C@@H](N)C(=O)N1N=CC[C@@H]1C#N	ZINC000028382201	581094326	/nfs/dbraw/zinc/09/43/26/581094326.db2.gz	WQIOWTVCAGKCLE-IWSPIJDZSA-N	0	3	208.265	0.470	1	30		BCEFHN
CC(=O)C1=COC[C@H]2[C@@H]3C[C@@H](O)[C@H](C[C@@H]12)N3C	ZINC000085642149	188098089	/nfs/dbraw/zinc/09/80/89/188098089.db2.gz	NIEQPQSSTARGLM-XZDSOIIUSA-N	0	3	237.299	0.559	1	30		BCEFHN
COC1=CC(=O)c2c(c(O)c(C)n2C)C1=O	ZINC000013557512	174012579	/nfs/dbraw/zinc/01/25/79/174012579.db2.gz	RVDWUKXFWFQSOH-UHFFFAOYSA-N	0	3	221.212	0.948	1	30		BCEFHN
COc1cccc2c1cnn2NC1=NCCN1	ZINC000040943696	175306487	/nfs/dbraw/zinc/30/64/87/175306487.db2.gz	BRHKHLCRIYVABV-UHFFFAOYSA-N	0	3	231.259	0.357	1	30		BCEFHN