smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC#C[C@@](O)(C(=O)OCC1=CCCN(C)C1)c1ccccc1	ZINC000005601276	170118172	/nfs/dbraw/zinc/11/81/72/170118172.db2.gz	QQAMIRKRUWLITC-SFHVURJKSA-N	0	3	299.370	1.703	1	30		CDEFHN
CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	ZINC000026578465	517519378	/nfs/dbraw/zinc/51/93/78/517519378.db2.gz	NNVMGIFWFVGAFC-NDBYEHHHSA-N	0	3	261.369	1.797	1	30		CDEFHN
C#CC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	ZINC000038537912	174145667	/nfs/dbraw/zinc/14/56/67/174145667.db2.gz	DXMZBTUMAXQARJ-AEFFLSMTSA-N	0	3	299.370	1.535	1	30		CDEFHN
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000013551127	560219763	/nfs/dbraw/zinc/21/97/63/560219763.db2.gz	XYYVYLMBEZUESM-VVDPLQPHSA-N	0	3	297.354	1.709	1	30	in-vitro	CDEFHN
C=C(C)CN1Cc2cccc3c2[C@](O)(C[C@@H]1C)C(=O)N3	ZINC000006495285	170207141	/nfs/dbraw/zinc/20/71/41/170207141.db2.gz	HHFCEHFUHAQKOH-MEDUHNTESA-N	0	3	272.348	1.997	1	30		CDEFHN
CCN(CC)C(=O)C1(C#N)SCC(N(C)C)CS1	ZINC000039612626	174170953	/nfs/dbraw/zinc/17/09/53/174170953.db2.gz	UQWAYTODHWYUNH-UHFFFAOYSA-N	0	3	287.454	1.485	1	30		CDEFHN
CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCCC1	ZINC000013560895	170562812	/nfs/dbraw/zinc/56/28/12/170562812.db2.gz	NNVMGIFWFVGAFC-MROQNXINSA-N	0	3	261.369	1.797	1	30		CDEFHN
N#Cc1cnc([N-]c2cc(N3CC[C@@H]([NH3+])C3)ncn2)s1	ZINC000028570673	581096681	/nfs/dbraw/zinc/09/66/81/581096681.db2.gz	FHVQNINHKOYUII-MRVPVSSYSA-N	0	3	287.352	1.086	1	30		CDEFHN
C=C(C)CN1Cc2cccc3c2[C@](O)(C[C@H]1C)C(=O)N3	ZINC000006488664	170205300	/nfs/dbraw/zinc/20/53/00/170205300.db2.gz	HHFCEHFUHAQKOH-BDJLRTHQSA-N	0	3	272.348	1.997	1	30		CDEFHN
O[C@@]1(C#Cc2ccc3cc[nH]c3c2)CN2CCC1CC2	ZINC000062133708	527680707	/nfs/dbraw/zinc/68/07/07/527680707.db2.gz	ZMZVKSDGNKDYJR-KRWDZBQOSA-N	0	3	266.344	1.976	1	30		CDEFHN
O[C@]1(C#Cc2ccc3cc[nH]c3c2)CN2CCC1CC2	ZINC000040408335	174254317	/nfs/dbraw/zinc/25/43/17/174254317.db2.gz	ZMZVKSDGNKDYJR-QGZVFWFLSA-N	0	3	266.344	1.976	1	30		CDEFHN
CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	ZINC000043151637	581094515	/nfs/dbraw/zinc/09/45/15/581094515.db2.gz	WVYPOMDXOXCTJU-MQYQWHSLSA-N	0	3	259.390	1.182	1	30	in-vivo	CDEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCCC1	ZINC000013648739	581091740	/nfs/dbraw/zinc/09/17/40/581091740.db2.gz	VBUZSADDFRYATJ-ZOBORPQBSA-N	0	3	273.380	1.963	1	30		CDEFHN
C=C(C)CN1Cc2cccc3c2[C@@](O)(C[C@H]1C)C(=O)N3	ZINC000006488623	170205504	/nfs/dbraw/zinc/20/55/04/170205504.db2.gz	HHFCEHFUHAQKOH-BZNIZROVSA-N	0	3	272.348	1.997	1	30		CDEFHN
[O-]c1c2c3c(cc1Nc1ccccc1)=[NH+]CCC=3N=N2	ZINC000005593501	170117394	/nfs/dbraw/zinc/11/73/94/170117394.db2.gz	BAEFZMOOUQQNFN-UHFFFAOYSA-N	0	3	264.288	1.947	1	30		CDEFHN
C=CC1([C@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	ZINC000148939899	581091791	/nfs/dbraw/zinc/09/17/91/581091791.db2.gz	XRSXFIGDFPLGOG-UMSGYPCISA-N	0	3	259.353	1.573	1	30		CDEFHN
N#Cc1cnc([N-]c2cc(N3CC[C@H]([NH3+])C3)ncn2)s1	ZINC000028570674	171564720	/nfs/dbraw/zinc/56/47/20/171564720.db2.gz	FHVQNINHKOYUII-QMMMGPOBSA-N	0	3	287.352	1.086	1	30		CDEFHN
C#CCNCCCOc1cccc(C(=O)NC(C)C)c1	ZINC000096934630	185133396	/nfs/dbraw/zinc/13/33/96/185133396.db2.gz	NTZLQZHIFMQEDN-UHFFFAOYSA-N	0	3	274.364	1.817	1	30		CDEFHN
C#CCN[C@@H]1CCc2c1cccc2OC(=O)N(C)C	ZINC000013492283	170556303	/nfs/dbraw/zinc/55/63/03/170556303.db2.gz	ACQQSVLNYFFGER-CYBMUJFWSA-N	0	3	258.321	1.957	1	30		CDEFHN
C#CC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	ZINC000038537914	174145162	/nfs/dbraw/zinc/14/51/62/174145162.db2.gz	DXMZBTUMAXQARJ-FUHWJXTLSA-N	0	3	299.370	1.535	1	30		CDEFHN
Cc1ccc2[nH]c3c(c2c1)CCCC3=NNC(=N)N	ZINC000084739295	260367642	/nfs/dbraw/zinc/36/76/42/260367642.db2.gz	YGQPIDJURRBKNN-LDADJPATSA-N	0	3	255.325	1.790	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	ZINC000148939688	187919654	/nfs/dbraw/zinc/91/96/54/187919654.db2.gz	XRSXFIGDFPLGOG-LOWDOPEQSA-N	0	3	259.353	1.573	1	30		CDEFHN
CCCCCCCCCSC[C@H]1N[C@@H](O)[C@H](O)[C@@H]1O	ZINC000072113178	176317579	/nfs/dbraw/zinc/31/75/79/176317579.db2.gz	STEUXKIHKZOSLK-SYQHCUMBSA-N	0	3	291.457	1.482	1	30		CDEFHN
CCOC(=O)C1(C#N)SCC(N(C)C)CS1	ZINC000039612614	174170724	/nfs/dbraw/zinc/17/07/24/174170724.db2.gz	GWTWIGWMAAEOAP-UHFFFAOYSA-N	0	3	260.384	1.180	1	30		CDEFHN
CC(=N)/C(C#N)=N\Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000038821754	174156521	/nfs/dbraw/zinc/15/65/21/174156521.db2.gz	DOAWQBPHDNNCDY-VYVZAVQRSA-N	0	3	296.334	1.816	1	30		CDEFHN
CC(C)=CCCC1=C2C(=O)[C@@H]3O[C@]3(CO)CC2OC1=O	ZINC000033833242	560088100	/nfs/dbraw/zinc/08/81/00/560088100.db2.gz	KOAZVDFZCVBRBA-XEGUGMAKSA-N	0	3	278.304	1.058	1	30	biogenic,in-vitro	CDEFHN
C#CC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	ZINC000038537916	174145544	/nfs/dbraw/zinc/14/55/44/174145544.db2.gz	DXMZBTUMAXQARJ-WMZOPIPTSA-N	0	3	299.370	1.535	1	30		CDEFHN
CO[C@H](C[C@H](CC[NH+](C)C)C(=O)N[O-])c1ccc(F)cc1	ZINC000064527829	523955873	/nfs/dbraw/zinc/95/58/73/523955873.db2.gz	GFJLMEFPPHUDJE-GXTWGEPZSA-N	0	3	298.358	1.977	1	30		CDEFHN
COC(=O)N[C@H](c1ccccc1)C(C#N)C(=O)OC	ZINC000007992483	170312765	/nfs/dbraw/zinc/31/27/65/170312765.db2.gz	JTJGABOYGFEXJN-WDEREUQCSA-N	0	3	262.265	1.396	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCC1	ZINC000028457299	581091720	/nfs/dbraw/zinc/09/17/20/581091720.db2.gz	XRSXFIGDFPLGOG-VOAKCMCISA-N	0	3	259.353	1.573	1	30		CDEFHN
COC(=O)N[C@@H](c1ccccc1)C(C#N)C(=O)OC	ZINC000007992486	170312894	/nfs/dbraw/zinc/31/28/94/170312894.db2.gz	JTJGABOYGFEXJN-MNOVXSKESA-N	0	3	262.265	1.396	1	30		CDEFHN
C(#C[C@@]12CCC[C@@H]1NCO2)c1ccc2c(c1)OCO2	ZINC000073417604	176471400	/nfs/dbraw/zinc/47/14/00/176471400.db2.gz	YTXLJLFTXGXJNR-GJZGRUSLSA-N	0	3	257.289	1.635	1	30		CDEFHN
CC(C)[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12	ZINC000049089628	519817405	/nfs/dbraw/zinc/81/74/05/519817405.db2.gz	YBEJKUIYNZOLLK-WFASDCNBSA-N	0	3	284.363	1.702	1	30		CDEFHN
C[C@@H](C#N)NC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000014948856	170649859	/nfs/dbraw/zinc/64/98/59/170649859.db2.gz	VYJCLNTYSDMSRS-DNXSLQQOSA-N	0	3	261.369	1.558	1	30		CDEFHN
O=C1c2ncn3c2C(=NCC3)C=C1NCCc1ccccc1	ZINC000028710317	171571434	/nfs/dbraw/zinc/57/14/34/171571434.db2.gz	STRAWHKZWAIIBV-UHFFFAOYSA-N	0	3	292.342	1.598	1	30		CDEFHN
N#Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1	ZINC000045393728	175376198	/nfs/dbraw/zinc/37/61/98/175376198.db2.gz	GIIQRVOSLPMHTH-UHFFFAOYSA-N	0	3	269.308	1.379	1	30		CDEFHN
C#CC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	ZINC000038537909	174145706	/nfs/dbraw/zinc/14/57/06/174145706.db2.gz	DXMZBTUMAXQARJ-SJLPKXTDSA-N	0	3	299.370	1.535	1	30		CDEFHN
N=C(N)NN=C1CCSc2ccc([N+](=O)[O-])cc21	ZINC000096908462	185128110	/nfs/dbraw/zinc/12/81/10/185128110.db2.gz	WJCKQKNNBVTOFB-MDWZMJQESA-N	0	3	265.298	1.278	1	30		CDEFHN
C=CC1([C@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCCC1	ZINC000169347906	581091808	/nfs/dbraw/zinc/09/18/08/581091808.db2.gz	VBUZSADDFRYATJ-REWJHTLYSA-N	0	3	273.380	1.963	1	30		CDEFHN
CC(C)(NCC(=O)N1[C@@H](C#N)CC[C@H]1C#N)c1ccccc1	ZINC000013687389	170578630	/nfs/dbraw/zinc/57/86/30/170578630.db2.gz	HNYKHFDVHONSNU-GASCZTMLSA-N	0	3	296.374	1.918	1	30		CDEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	ZINC000028460569	581091798	/nfs/dbraw/zinc/09/17/98/581091798.db2.gz	VBUZSADDFRYATJ-YIYPIFLZSA-N	0	3	273.380	1.963	1	30		CDEFHN
C#C[C@@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1	ZINC000040575486	174341271	/nfs/dbraw/zinc/34/12/71/174341271.db2.gz	FRGISDJQXAKTDV-RDBSUJKOSA-N	0	3	259.353	1.410	1	30		CDEFHN
c1c2c(cc3c1CN1CCC4=C[C@H]5O[C@H]5[C@@H]3[C@@H]41)OCO2	ZINC000045299604	175355181	/nfs/dbraw/zinc/35/51/81/175355181.db2.gz	SXCATXRKRRTVTM-QKPAOTATSA-N	0	3	269.300	1.794	1	30		CDEFHN
O=C(/C=C/c1ccc(N2CCNCC2)cc1Cl)NO	ZINC000084671234	135034167	/nfs/dbraw/zinc/03/41/67/135034167.db2.gz	CYPAJHONRSWYKF-DUXPYHPUSA-N	0	3	281.743	1.268	1	30		CDEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	ZINC000028457296	581091794	/nfs/dbraw/zinc/09/17/94/581091794.db2.gz	XRSXFIGDFPLGOG-FVCCEPFGSA-N	0	3	259.353	1.573	1	30		CDEFHN
Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1	ZINC000103242334	185819071	/nfs/dbraw/zinc/81/90/71/185819071.db2.gz	ZQOHJGSXRCLPJQ-KBPBESRZSA-N	0	3	257.337	1.379	1	30		CDEFHN
C=C(C)CN1Cc2cccc3c2[C@@](O)(C[C@@H]1C)C(=O)N3	ZINC000006495263	170207072	/nfs/dbraw/zinc/20/70/72/170207072.db2.gz	HHFCEHFUHAQKOH-ZBEGNZNMSA-N	0	3	272.348	1.997	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	ZINC000028460566	171559041	/nfs/dbraw/zinc/55/90/41/171559041.db2.gz	VBUZSADDFRYATJ-MQYQWHSLSA-N	0	3	273.380	1.963	1	30		CDEFHN
COC(=O)N[C@H](c1ccccc1)C(C#N)C(=O)OC	ZINC000007992484	170312724	/nfs/dbraw/zinc/31/27/24/170312724.db2.gz	JTJGABOYGFEXJN-GHMZBOCLSA-N	0	3	262.265	1.396	1	30		CDEFHN
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C	ZINC000043628278	175081843	/nfs/dbraw/zinc/08/18/43/175081843.db2.gz	YWLQOSOXTXXELM-QKPAOTATSA-N	0	3	287.444	1.914	1	30		CDEFHN
CCCCCCCCN1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072177694	176334390	/nfs/dbraw/zinc/33/43/90/176334390.db2.gz	QXNCAZOGNOJFMA-ZNMIVQPWSA-N	0	3	289.416	1.373	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCCCC1	ZINC000169347905	581091758	/nfs/dbraw/zinc/09/17/58/581091758.db2.gz	VBUZSADDFRYATJ-DGAVXFQQSA-N	0	3	273.380	1.963	1	30		CDEFHN
COC(=O)N[C@@H](c1ccccc1)C(C#N)C(=O)OC	ZINC000007992485	170312681	/nfs/dbraw/zinc/31/26/81/170312681.db2.gz	JTJGABOYGFEXJN-QWRGUYRKSA-N	0	3	262.265	1.396	1	30		CDEFHN
CCOc1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1	ZINC000095615533	185016698	/nfs/dbraw/zinc/01/66/98/185016698.db2.gz	NBQXEUVKLXUIMC-KRWDZBQOSA-N	0	3	271.360	1.894	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCCC1	ZINC000028460572	581091826	/nfs/dbraw/zinc/09/18/26/581091826.db2.gz	VBUZSADDFRYATJ-RFGFWPKPSA-N	0	3	273.380	1.963	1	30		CDEFHN
CCCCCCCCCSC[C@H]1N[C@H](O)[C@H](O)[C@@H]1O	ZINC000072113179	176317599	/nfs/dbraw/zinc/31/75/99/176317599.db2.gz	STEUXKIHKZOSLK-AAVRWANBSA-N	0	3	291.457	1.482	1	30		CDEFHN
C/C(=N\O)[C@H](C)NCC(C)(C)CN[C@@H](C)/C(C)=N/O	ZINC000006019925	170169026	/nfs/dbraw/zinc/16/90/26/170169026.db2.gz	BPNZYADGDZPRTK-YMBLUDMBSA-N	0	3	272.393	1.669	1	30	in-man	CDEFHN
O=C1c2ncn3c2C(=NCC3)C=C1NCc1ccccc1	ZINC000028710322	171571492	/nfs/dbraw/zinc/57/14/92/171571492.db2.gz	PAOZVEKTUFEEQI-UHFFFAOYSA-N	0	3	278.315	1.556	1	30		CDEFHN
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	ZINC000028457293	581091771	/nfs/dbraw/zinc/09/17/71/581091771.db2.gz	XRSXFIGDFPLGOG-NDBYEHHHSA-N	0	3	259.353	1.573	1	30		CDEFHN
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCCC1	ZINC000013648737	581091773	/nfs/dbraw/zinc/09/17/73/581091773.db2.gz	XRSXFIGDFPLGOG-MROQNXINSA-N	0	3	259.353	1.573	1	30		CDEFHN