smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1-c1ccc(-c2cccc(C)c2)n1CC(=O)[N-]C(N)=[NH2+]	ZINC000029039668	204894204	/nfs/dbraw/zinc/89/42/04/204894204.db2.gz	MVACMMFPHKYNLW-UHFFFAOYSA-N	0	3	362.433	2.939	1	30		FFEFHN
N=C(N)NN=C1c2ccc(Cl)cc2C[C@@H]1Sc1nc2ccccc2[nH]1	ZINC000043061675	205100186	/nfs/dbraw/zinc/10/01/86/205100186.db2.gz	SURCNDDIUIUQIF-UJLHSTPFSA-N	0	3	370.869	2.911	1	30		FFEFHN
C=C1C(=O)[C@@]23CC[C@@H](C[C@H]2[C@@]24CCC[C@@](C)(CN(CCO)C2)[C@@H]14)C(=C)[C@@H]3O	ZINC000169312939	206250825	/nfs/dbraw/zinc/25/08/25/206250825.db2.gz	FZNNEIQUFNWDGY-CZFZXOLSSA-N	0	3	371.521	2.559	1	30		FFEFHN
CS(=O)(=O)OC1CCN(C2(c3cccc(O)c3)CCCCC2)CC1	ZINC000001657642	204016376	/nfs/dbraw/zinc/01/63/76/204016376.db2.gz	QFDXGUYWRBZUJX-UHFFFAOYSA-N	0	3	353.484	2.992	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159304	581094593	/nfs/dbraw/zinc/09/45/93/581094593.db2.gz	KTOLGXCFHYGVKF-BQJUDKOJSA-N	0	3	371.562	2.661	1	30		FFEFHN
C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CC[C@H]2O	ZINC000118920038	206104053	/nfs/dbraw/zinc/10/40/53/206104053.db2.gz	MFALJONTJHRQDF-KNDWJHPBSA-N	0	3	364.530	2.692	1	30		FFEFHN
COc1ccc(C#Cc2nc3ncccc3nc2OCCN(C)C)c(C)c1	ZINC000072181270	206677582	/nfs/dbraw/zinc/67/75/82/206677582.db2.gz	UIVRKEIOJBQOQC-UHFFFAOYSA-N	0	3	362.433	2.682	1	30		FFEFHN
N[C@H](CCc1ccccc1)C(=O)Nc1ccc2cc(C(=O)NO)sc2c1	ZINC000096924314	209162051	/nfs/dbraw/zinc/16/20/51/209162051.db2.gz	UYXOWHRMTBMFHS-OAHLLOKOSA-N	0	3	369.446	2.919	1	30		FFEFHN
N#CC1CC2Cc3n[nH]cc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000118243233	209348628	/nfs/dbraw/zinc/34/86/28/209348628.db2.gz	SKKNGTJHVDVDQB-KNHMANMVSA-N	0	3	362.842	2.653	1	30		FFEFHN
N=C(N)NN=C1c2ccc(Cl)cc2C[C@H]1Sc1nc2ccccc2[nH]1	ZINC000043061671	208300239	/nfs/dbraw/zinc/30/02/39/208300239.db2.gz	SURCNDDIUIUQIF-MGONWTETSA-N	0	3	370.869	2.911	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159293	581094659	/nfs/dbraw/zinc/09/46/59/581094659.db2.gz	KTOLGXCFHYGVKF-BURNTYAHSA-N	0	3	371.562	2.661	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169341053	581094662	/nfs/dbraw/zinc/09/46/62/581094662.db2.gz	KTOLGXCFHYGVKF-DOIPELPJSA-N	0	3	371.562	2.661	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000058533856	581094641	/nfs/dbraw/zinc/09/46/41/581094641.db2.gz	KTOLGXCFHYGVKF-IVAOSVALSA-N	0	3	371.562	2.661	1	30		FFEFHN
O=c1n(CC#CCN2CCCC2)nc(-c2ccccc2)n1-c1ccccc1	ZINC000103170761	210108343	/nfs/dbraw/zinc/10/83/43/210108343.db2.gz	QUUOPXQZLNZKCL-UHFFFAOYSA-N	0	3	358.445	2.800	1	30		FFEFHN
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC#CCN1CCCC1	ZINC000028105836	210162782	/nfs/dbraw/zinc/16/27/82/210162782.db2.gz	LFYOFNAHUKMYKZ-UHFFFAOYSA-N	0	3	373.456	2.581	1	30		FFEFHN
COc1cccc2c1OC[C@H](NCc1ccc(C#CC(C)(C)O)cc1)C2	ZINC000023340537	210159111	/nfs/dbraw/zinc/15/91/11/210159111.db2.gz	ICXIHPMAXXKIKV-LJQANCHMSA-N	0	3	351.446	2.911	1	30		FFEFHN
CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000028565857	581095188	/nfs/dbraw/zinc/09/51/88/581095188.db2.gz	BJXIVQVJSPSKQE-YESZJQIVSA-N	0	3	363.502	2.921	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159299	581094543	/nfs/dbraw/zinc/09/45/43/581094543.db2.gz	KTOLGXCFHYGVKF-NCYKPQTJSA-N	0	3	371.562	2.661	1	30		FFEFHN
COc1cc(CN2CCCC2)ccc1NC(=O)Nc1cnc(C#N)cn1	ZINC000014956222	211106677	/nfs/dbraw/zinc/10/66/77/211106677.db2.gz	LMRAKNQIWRVVMJ-UHFFFAOYSA-N	0	3	352.398	2.597	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169341052	581094598	/nfs/dbraw/zinc/09/45/98/581094598.db2.gz	KTOLGXCFHYGVKF-XRXFAXGQSA-N	0	3	371.562	2.661	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169341055	581094681	/nfs/dbraw/zinc/09/46/81/581094681.db2.gz	KTOLGXCFHYGVKF-PLACYPQZSA-N	0	3	371.562	2.661	1	30		FFEFHN
CN1CCC[C@@H]2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)[C@@H]2C1	ZINC000169307783	206249156	/nfs/dbraw/zinc/24/91/56/206249156.db2.gz	DYLPCDNAHCLYIV-FUHWJXTLSA-N	0	3	367.493	2.959	1	30		FFEFHN
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CC[C@H]2O	ZINC000058497834	205275625	/nfs/dbraw/zinc/27/56/25/205275625.db2.gz	MFALJONTJHRQDF-LMTVCWFTSA-N	0	3	364.530	2.692	1	30		FFEFHN
N[C@H](Cc1ccccc1)C(=O)Nc1ccc2cc(C(=O)NO)sc2c1	ZINC000096924312	209161193	/nfs/dbraw/zinc/16/11/93/209161193.db2.gz	RDMSSJBRELHHOT-CQSZACIVSA-N	0	3	355.419	2.529	1	30		FFEFHN
N#CCSc1nc2n[n-]cc2c(=O)n1-c1ccccc1Br	ZINC000101617205	209227826	/nfs/dbraw/zinc/22/78/26/209227826.db2.gz	CSYKWQGRWOVLDG-UHFFFAOYSA-N	0	3	362.212	2.851	1	30		FFEFHN
N=C(N)NN=C1c2cc(Cl)ccc2C[C@H]1Sc1nc2ccccc2[nH]1	ZINC000043013366	208299844	/nfs/dbraw/zinc/29/98/44/208299844.db2.gz	MTQXOLRGXLADOG-MGONWTETSA-N	0	3	370.869	2.911	1	30		FFEFHN
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CC[C@@H]2O	ZINC000013525407	211038426	/nfs/dbraw/zinc/03/84/26/211038426.db2.gz	MFALJONTJHRQDF-VVJGTHBYSA-N	0	3	364.530	2.692	1	30		FFEFHN
C=CCc1cc(CCC(=O)OCC)ccc1C#C[C@]1(O)CN2CCC1CC2	ZINC000003809404	210103553	/nfs/dbraw/zinc/10/35/53/210103553.db2.gz	FBPJEWKDFUWVKV-QHCPKHFHSA-N	0	3	367.489	2.719	1	30	in-vitro	FFEFHN
C[C@H](CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000013643227	211045995	/nfs/dbraw/zinc/04/59/95/211045995.db2.gz	IODANOYNIPFWFE-LLVKDONJSA-N	0	3	374.832	2.975	1	30		FFEFHN
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccncc3)c2C)C1=O	ZINC000095591569	221966312	/nfs/dbraw/zinc/96/63/12/221966312.db2.gz	WYEPJYGJDSFITH-GZTJUZNOSA-N	0	3	351.406	2.839	1	30		FFEFHN
C#CCNCCC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1	ZINC000071316409	210064186	/nfs/dbraw/zinc/06/41/86/210064186.db2.gz	FBBPVDVSEJCFIE-UHFFFAOYSA-N	0	3	360.417	2.898	1	30		FFEFHN
COc1cc(CN2CCCCC2)ccc1NC(=O)Nc1cnc(C#N)cn1	ZINC000014956210	211107038	/nfs/dbraw/zinc/10/70/38/211107038.db2.gz	LGVKFJFYXUDITJ-UHFFFAOYSA-N	0	3	366.425	2.987	1	30		FFEFHN
Cc1ccc(C[NH2+]CCCCNC(=O)CCCCCCC(=O)N[O-])cc1	ZINC000013674154	220083377	/nfs/dbraw/zinc/08/33/77/220083377.db2.gz	KFZVJPHUUNVKTN-UHFFFAOYSA-N	0	3	363.502	2.827	1	30		FFEFHN
COc1ccc(-c2ccc(-c3cccc(C#N)c3)n2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000029039790	211502606	/nfs/dbraw/zinc/50/26/06/211502606.db2.gz	SGMMPSHIGDHPRW-UHFFFAOYSA-N	0	3	373.416	2.502	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159288	581094656	/nfs/dbraw/zinc/09/46/56/581094656.db2.gz	KTOLGXCFHYGVKF-MHTWAQMVSA-N	0	3	371.562	2.661	1	30		FFEFHN
C[C@@H](CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000013643225	220080259	/nfs/dbraw/zinc/08/02/59/220080259.db2.gz	IODANOYNIPFWFE-NSHDSACASA-N	0	3	374.832	2.975	1	30		FFEFHN
Cc1nc2ccccc2n1CCNCc1ccc(/C=C/C(=O)NO)cc1	ZINC000013528196	581094552	/nfs/dbraw/zinc/09/45/52/581094552.db2.gz	ILDVDKBLPNWYHI-ZHACJKMWSA-N	0	3	350.422	2.653	1	30		FFEFHN
CCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000253637737	581094576	/nfs/dbraw/zinc/09/45/76/581094576.db2.gz	KTOLGXCFHYGVKF-ANULTFPQSA-N	0	3	371.562	2.661	1	30		FFEFHN
C=CCc1cc(CCCC(=O)OC)ccc1C#C[C@@]1(O)CN2CCC1CC2	ZINC000013905951	220099167	/nfs/dbraw/zinc/09/91/67/220099167.db2.gz	HHTIXSHHLJGQCQ-HSZRJFAPSA-N	0	3	367.489	2.719	1	30	in-vitro	FFEFHN
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)NCc3ccccc3)c2c1C#N	ZINC000066252263	221242329	/nfs/dbraw/zinc/24/23/29/221242329.db2.gz	QJUIMFCDULHCTQ-FQEVSTJZSA-N	0	3	372.428	2.543	1	30		FFEFHN
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000013525411	220070467	/nfs/dbraw/zinc/07/04/67/220070467.db2.gz	YFXRIQXHJOWDIA-ZSEDVCGKSA-N	0	3	362.514	2.900	1	30		FFEFHN
C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CC[C@@H]2O	ZINC000013525389	220070746	/nfs/dbraw/zinc/07/07/46/220070746.db2.gz	MFALJONTJHRQDF-MPOHBBKHSA-N	0	3	364.530	2.692	1	30		FFEFHN
N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2cc(C(=O)NO)sc2c1	ZINC000096924313	222140523	/nfs/dbraw/zinc/14/05/23/222140523.db2.gz	RDMSSJBRELHHOT-AWEZNQCLSA-N	0	3	355.419	2.529	1	30		FFEFHN
C=CCc1cc(CCCC(=O)OC)ccc1C#C[C@]1(O)CN2CCC1CC2	ZINC000003809406	560189739	/nfs/dbraw/zinc/18/97/39/560189739.db2.gz	HHTIXSHHLJGQCQ-QHCPKHFHSA-N	0	3	367.489	2.719	1	30	in-vitro	FFEFHN
CCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169341056	581094566	/nfs/dbraw/zinc/09/45/66/581094566.db2.gz	KTOLGXCFHYGVKF-UWHLTILDSA-N	0	3	371.562	2.661	1	30		FFEFHN
CCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1	ZINC000058523732	221120313	/nfs/dbraw/zinc/12/03/13/221120313.db2.gz	LHCNKWTWAXQMLW-WMZOPIPTSA-N	0	3	372.469	2.911	1	30		FFEFHN
CN1CCC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)CC1	ZINC000096273015	222107009	/nfs/dbraw/zinc/10/70/09/222107009.db2.gz	LWSXGYHHSXDFIC-UHFFFAOYSA-N	0	3	365.502	2.769	1	30		FFEFHN
CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C	ZINC000004102288	560196810	/nfs/dbraw/zinc/19/68/10/560196810.db2.gz	YFFOFFWSBYZSOI-HQWJGCFGSA-N	0	3	352.471	2.948	1	30	in-vitro	FFEFHN