smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=S)N/N=C1\C[NH+]2CCC1CC2	19536935	343057712	/nfs/dbraw/zinc/05/77/12/343057712.db2.gz	YPJAHWCJAJZMET-JXMROGBWSA-N	1	2	198.295	-0.099	50	30		ABEALO
C[N@@H+]1CCN[C@@H](C#N)C1	68592066	343412241	/nfs/dbraw/zinc/41/22/41/343412241.db2.gz	CWQHAFKSCIBIDU-LURJTMIESA-N	1	2	125.175	-0.586	50	30	in-vitro	ABEALO
C[N@H+]1CCN[C@@H](C#N)C1	68592066	343412242	/nfs/dbraw/zinc/41/22/42/343412242.db2.gz	CWQHAFKSCIBIDU-LURJTMIESA-N	1	2	125.175	-0.586	50	30	in-vitro	ABEALO
C/C(N)=[NH+]/O	12505193	166058218	/nfs/dbraw/zinc/05/82/18/166058218.db2.gz	AEXITZJSLGALNH-UHFFFAOYSA-N	1	2	74.083	-0.247	50	30		ABEALO
C1C[NH+](C[C@@H]2CO2)CCO1	19735111	166095444	/nfs/dbraw/zinc/09/54/44/166095444.db2.gz	KKWQCCPQBCHJBZ-SSDOTTSWSA-N	1	2	143.186	-0.283	50	30	in-vitro	ABEALO
C1C[NH+](C[C@H]2CO2)CCO1	19735112	166096010	/nfs/dbraw/zinc/09/60/10/166096010.db2.gz	KKWQCCPQBCHJBZ-ZETCQYMHSA-N	1	2	143.186	-0.283	50	30	in-vitro	ABEALO
CC(=NN)C(C)=[NH+]N	16978810	166230070	/nfs/dbraw/zinc/23/00/70/166230070.db2.gz	KOOQXRKDBKHOEL-FCXRPNKRSA-N	1	2	114.152	-0.344	50	30		ABEALO
CCNC(C#CCO)[NH2+]CC	98071496	167254923	/nfs/dbraw/zinc/25/49/23/167254923.db2.gz	BNJXKQHFEKODJM-UHFFFAOYSA-N	1	2	156.229	-0.473	50	30		ABEALO
COC[C@@H]([NH3+])C#N	45326644	168182610	/nfs/dbraw/zinc/18/26/10/168182610.db2.gz	RPGPPCHMKDWLRT-BYPYZUCNSA-N	1	2	100.121	-0.516	50	30	in-vitro	ABEALO
COC[C@@](C)([NH3+])C#N	45209296	168184850	/nfs/dbraw/zinc/18/48/50/168184850.db2.gz	ZCDCBMIBQMEIQA-YFKPBYRVSA-N	1	2	114.148	-0.126	50	30	in-vitro	ABEALO
COC[C@H]([NH3+])C#N	45326642	168189045	/nfs/dbraw/zinc/18/90/45/168189045.db2.gz	RPGPPCHMKDWLRT-SCSAIBSYSA-N	1	2	100.121	-0.516	50	30	in-vitro	ABEALO
COC[C@](C)([NH3+])C#N	45209299	168193424	/nfs/dbraw/zinc/19/34/24/168193424.db2.gz	ZCDCBMIBQMEIQA-RXMQYKEDSA-N	1	2	114.148	-0.126	50	30	in-vitro	ABEALO
C[C@@H]([NH3+])C#N	20177345	168358376	/nfs/dbraw/zinc/35/83/76/168358376.db2.gz	UAMZETBJZRERCQ-GSVOUGTGSA-N	1	2	70.095	-0.143	50	30	in-vitro	ABEALO
C[C@H]([NH3+])C#N	20177348	168543198	/nfs/dbraw/zinc/54/31/98/168543198.db2.gz	UAMZETBJZRERCQ-VKHMYHEASA-N	1	2	70.095	-0.143	50	30	in-vitro	ABEALO
Cn1c[nH+]cc1/C=N/NC(=S)NN	6720045	169058274	/nfs/dbraw/zinc/05/82/74/169058274.db2.gz	BQPZYQGNHJGVSJ-YCRREMRBSA-N	1	2	198.255	-0.908	50	30		ABEALO
N#CCC(=O)NCC[NH+]1CCOCC1	19229898	169092448	/nfs/dbraw/zinc/09/24/48/169092448.db2.gz	XTRYMEQPQFHLFW-UHFFFAOYSA-N	1	2	197.238	-0.652	50	30	in-vitro	ABEALO
N#CC[NH3+]	42989589	169095015	/nfs/dbraw/zinc/09/50/15/169095015.db2.gz	DFNYGALUNNFWKJ-UHFFFAOYSA-N	1	2	56.068	-0.531	50	30	in-vitro	ABEALO
N#C[C@@H]1C[NH2+]CCN1	33966373	169107967	/nfs/dbraw/zinc/10/79/67/169107967.db2.gz	FXGJYEBAJZLAJX-RXMQYKEDSA-N	1	2	111.148	-0.929	50	30	in-vitro	ABEALO
N#C[C@@H]1C[NH2+]CCO1	34732645	169108135	/nfs/dbraw/zinc/10/81/35/169108135.db2.gz	HAASCECTXNYFCI-RXMQYKEDSA-N	1	2	112.132	-0.502	50	30	in-vitro	ABEALO
N#C[C@@H]1C[NH2+]CCN1C1CC1	22578931	169108181	/nfs/dbraw/zinc/10/81/81/169108181.db2.gz	HVIXJTLUHJSOIV-MRVPVSSYSA-N	1	2	151.213	-0.054	50	30	in-vitro	ABEALO
N#C[C@@H]1CC[NH2+]1	104727219	169108798	/nfs/dbraw/zinc/10/87/98/169108798.db2.gz	CPFVGUFLDVAAHL-BYPYZUCNSA-N	1	2	82.106	-0.128	50	30		ABEALO
N#C[C@@]1([NH3+])CCOC1	70971075	169110379	/nfs/dbraw/zinc/11/03/79/169110379.db2.gz	DESOQXQPWQVATO-YFKPBYRVSA-N	1	2	112.132	-0.372	50	30	in-vitro	ABEALO
N#C[C@H]1CC[NH2+]1	83317328	169111330	/nfs/dbraw/zinc/11/13/30/169111330.db2.gz	CPFVGUFLDVAAHL-SCSAIBSYSA-N	1	2	82.106	-0.128	50	30		ABEALO
N#C[C@H]1C[NH2+]CCO1	34732649	169112913	/nfs/dbraw/zinc/11/29/13/169112913.db2.gz	HAASCECTXNYFCI-YFKPBYRVSA-N	1	2	112.132	-0.502	50	30	in-vitro	ABEALO
N#C[C@]1([NH3+])CCOC1	70971071	169113207	/nfs/dbraw/zinc/11/32/07/169113207.db2.gz	DESOQXQPWQVATO-RXMQYKEDSA-N	1	2	112.132	-0.372	50	30	in-vitro	ABEALO
N#C[C@H]1C[NH2+]CCN1	33966374	169113509	/nfs/dbraw/zinc/11/35/09/169113509.db2.gz	FXGJYEBAJZLAJX-YFKPBYRVSA-N	1	2	111.148	-0.929	50	30	in-vitro	ABEALO
N#C[C@H]1C[NH2+]CCN1C1CC1	22456809	169113908	/nfs/dbraw/zinc/11/39/08/169113908.db2.gz	HVIXJTLUHJSOIV-QMMMGPOBSA-N	1	2	151.213	-0.054	50	30	in-vitro	ABEALO
[NH2+]=C(Cc1ncn[nH]1)N[C@H]1CC[NH2+]C1	170619035	169132152	/nfs/dbraw/zinc/13/21/52/169132152.db2.gz	MDQHNLLSUYCCDD-LURJTMIESA-N	1	2	194.242	-0.934	50	30		ABEALO
[NH2+]=C(Cc1ncn[nH]1)N[C@@H]1CC[NH2+]C1	170619034	169132444	/nfs/dbraw/zinc/13/24/44/169132444.db2.gz	MDQHNLLSUYCCDD-ZCFIWIBFSA-N	1	2	194.242	-0.934	50	30		ABEALO
N/C(=[NH+]\O)c1ccc(N)c(N)c1	219035838	169132772	/nfs/dbraw/zinc/13/27/72/169132772.db2.gz	OPOKBHCWRPVYFH-UHFFFAOYSA-N	1	2	166.184	-0.055	50	30		ABEALO
N/C(Cn1cc[nH+]c1)=N\O	19505508	169133089	/nfs/dbraw/zinc/13/30/89/169133089.db2.gz	YONIEQVGHSDLRO-UHFFFAOYSA-N	1	2	140.146	-0.371	50	30		ABEALO
N/C(C[NH+]1CCSCC1)=N\O	20257357	169133135	/nfs/dbraw/zinc/13/31/35/169133135.db2.gz	PFBBGROSVHNQRQ-UHFFFAOYSA-N	1	2	175.257	-0.218	50	30	in-vitro	ABEALO
N[NH+]=C(N)c1ccccn1	2004540	169134534	/nfs/dbraw/zinc/13/45/34/169134534.db2.gz	DKTIHEQAQFSEAB-UHFFFAOYSA-N	1	2	136.158	-0.339	50	30	in-vitro	ABEALO
NC(=[NH2+])NN=Cc1ccccc1O	4685302	169167685	/nfs/dbraw/zinc/16/76/85/169167685.db2.gz	RRWSDYNYJQHNKL-VZUCSPMQSA-N	1	2	178.195	-0.001	50	30		ABEALO
NC(N)=[NH+]N1CCSCC1	6691885	169167840	/nfs/dbraw/zinc/16/78/40/169167840.db2.gz	MYRPVDAPPJABCQ-UHFFFAOYSA-N	1	2	160.246	-0.776	50	30		ABEALO
NC(=[NH2+])NN=Cc1ccccn1	6591121	169167951	/nfs/dbraw/zinc/16/79/51/169167951.db2.gz	KSLOKWBVLKXQPC-VZUCSPMQSA-N	1	2	163.184	-0.311	50	30		ABEALO
NC(=[NH2+])NN=Cc1ccco1	31648473	169168256	/nfs/dbraw/zinc/16/82/56/169168256.db2.gz	QIGGLAVEVCQBGA-RUDMXATFSA-N	1	2	152.157	-0.113	50	30		ABEALO
O=C(/C=N/O)NCCCn1cc[nH+]c1	2201395	169316061	/nfs/dbraw/zinc/31/60/61/169316061.db2.gz	LWMFQSCWZHDRNC-IZZDOVSWSA-N	1	2	196.210	-0.151	50	30		ABEALO
O=CCC[NH+]1CCOCC1	38250965	169396855	/nfs/dbraw/zinc/39/68/55/169396855.db2.gz	BNWZAKSMZYYVBQ-UHFFFAOYSA-N	1	2	143.186	-0.092	50	30		ABEALO
O=CN1CC[NH+](C[C@H]2CO2)CC1	36047654	169398339	/nfs/dbraw/zinc/39/83/39/169398339.db2.gz	OTDYIHDCKPWTDO-QMMMGPOBSA-N	1	2	170.212	-0.841	50	30		ABEALO
O=CN1CC[NH+](C[C@@H]2CO2)CC1	36047653	169398688	/nfs/dbraw/zinc/39/86/88/169398688.db2.gz	OTDYIHDCKPWTDO-MRVPVSSYSA-N	1	2	170.212	-0.841	50	30		ABEALO
CS/C(NN)=[NH+]\N	4280916	171012333	/nfs/dbraw/zinc/01/23/33/171012333.db2.gz	FBYUZLDRIBUHAJ-UHFFFAOYSA-N	1	2	120.181	-0.958	50	30	in-vitro	ABEALO
N#C[C@@H]([NH3+])[C@@H]1CCOC1	19261115	171033501	/nfs/dbraw/zinc/03/35/01/171033501.db2.gz	QMPXLKUDDODKEW-PHDIDXHHSA-N	1	2	126.159	-0.126	50	30	in-vitro	ABEALO
N#C[C@@H]([NH3+])[C@H]1CCOC1	19261118	171033548	/nfs/dbraw/zinc/03/35/48/171033548.db2.gz	QMPXLKUDDODKEW-NTSWFWBYSA-N	1	2	126.159	-0.126	50	30	in-vitro	ABEALO
N#C[C@H]([NH3+])[C@H]1CCOC1	19261116	171033721	/nfs/dbraw/zinc/03/37/21/171033721.db2.gz	QMPXLKUDDODKEW-WDSKDSINSA-N	1	2	126.159	-0.126	50	30	in-vitro	ABEALO
C#CC[NH+]1CCOCC1	19205412	171033754	/nfs/dbraw/zinc/03/37/54/171033754.db2.gz	OKDZHAQIKCVKFE-UHFFFAOYSA-N	1	2	125.171	-0.048	50	30	in-vitro	ABEALO
N#C[C@H]([NH3+])[C@@H]1CCOC1	19261113	171033816	/nfs/dbraw/zinc/03/38/16/171033816.db2.gz	QMPXLKUDDODKEW-RITPCOANSA-N	1	2	126.159	-0.126	50	30	in-vitro	ABEALO
N/C(=[NH+]/O)c1[nH]cnc1N	96068573	171141137	/nfs/dbraw/zinc/14/11/37/171141137.db2.gz	XFUFMURAPFNILS-UHFFFAOYSA-N	1	2	141.134	-0.914	50	30		ABEALO
C#CC[NH+]1CCN(C(=O)C=C)CC1	37833797	171153757	/nfs/dbraw/zinc/15/37/57/171153757.db2.gz	MBGLWVIUFBHJMA-UHFFFAOYSA-N	1	2	178.235	-0.050	50	30		ABEALO
C#CC[N@@H+]1CCNC(=O)C1	41634915	171189379	/nfs/dbraw/zinc/18/93/79/171189379.db2.gz	LLADQKTVQKKMJR-UHFFFAOYSA-N	1	2	138.170	-0.949	50	30		ABEALO
C#CC[N@H+]1CCNC(=O)C1	41634915	171189381	/nfs/dbraw/zinc/18/93/81/171189381.db2.gz	LLADQKTVQKKMJR-UHFFFAOYSA-N	1	2	138.170	-0.949	50	30		ABEALO
C#CC[NH+]1CCN(C)CC1	26820235	171212038	/nfs/dbraw/zinc/21/20/38/171212038.db2.gz	NOXAORINZJERRC-UHFFFAOYSA-N	1	2	138.214	-0.133	50	30	in-vitro	ABEALO
Cc1[nH]c[nH+]c1C=NNC(N)=S	367966	342935367	/nfs/dbraw/zinc/93/53/67/342935367.db2.gz	XLBJGGMJIVKHLO-WTDSWWLTSA-N	1	2	183.240	-0.115	50	30		ABEALO
CN(C)/C=[NH+]/C(N)=S	2508416	342973046	/nfs/dbraw/zinc/97/30/46/342973046.db2.gz	OYLKAJRZGTZKKB-ZZXKWVIFSA-N	1	2	131.204	-0.180	50	30		ABEALO
CN(C)/C=[NH+]/n1cnnc1	5046582	342998284	/nfs/dbraw/zinc/99/82/84/342998284.db2.gz	QJKWUTUQKXWROV-VMPITWQZSA-N	1	2	139.162	-0.369	50	30		ABEALO
CC1S/C(=N\C(N)=[NH2+])NC1=O	19819671	343061452	/nfs/dbraw/zinc/06/14/52/343061452.db2.gz	PQBXTUPADJMVTO-UWTATZPHSA-N	1	2	172.213	-0.513	50	30		ABEALO
C[C@H]1S/C(=N\C(N)=[NH2+])NC1=O	19819671	343061456	/nfs/dbraw/zinc/06/14/56/343061456.db2.gz	PQBXTUPADJMVTO-UWTATZPHSA-N	1	2	172.213	-0.513	50	30		ABEALO
C[C@]([NH3+])(C#N)CO	34289470	343115795	/nfs/dbraw/zinc/11/57/95/343115795.db2.gz	FSRLLJVJCVKHQI-BYPYZUCNSA-N	1	2	100.121	-0.780	50	30	in-vitro	ABEALO
CC1(C)C[N@H+](C/C(N)=N\O)CCO1	36232592	343142297	/nfs/dbraw/zinc/14/22/97/343142297.db2.gz	GYQHMOODIBYUAH-UHFFFAOYSA-N	1	2	187.243	-0.156	50	30	in-vitro	ABEALO
CC1(C)C[N@@H+](C/C(N)=N\O)CCO1	36232592	343142298	/nfs/dbraw/zinc/14/22/98/343142298.db2.gz	GYQHMOODIBYUAH-UHFFFAOYSA-N	1	2	187.243	-0.156	50	30	in-vitro	ABEALO
Cc1cccnc1C(N)=[NH+]N	39050434	343193556	/nfs/dbraw/zinc/19/35/56/343193556.db2.gz	XEIPVJRVSCXBKP-UHFFFAOYSA-N	1	2	150.185	-0.031	50	30	in-vitro	ABEALO
Cc1cccc(C(N)=[NH+]N)n1	39136548	343204557	/nfs/dbraw/zinc/20/45/57/343204557.db2.gz	KKTXXWWDCWQZBE-UHFFFAOYSA-N	1	2	150.185	-0.031	50	30	in-vitro	ABEALO
C=C(C)C[N@@H+]1CCNC(=O)C1	39990585	343214747	/nfs/dbraw/zinc/21/47/47/343214747.db2.gz	QFNQXYTYDBCUPR-UHFFFAOYSA-N	1	2	154.213	-0.006	50	30		ABEALO
C=C(C)C[N@H+]1CCNC(=O)C1	39990585	343214749	/nfs/dbraw/zinc/21/47/49/343214749.db2.gz	QFNQXYTYDBCUPR-UHFFFAOYSA-N	1	2	154.213	-0.006	50	30		ABEALO
C#CC[NH+]1CCN(C(C)=O)CC1	41635675	343234946	/nfs/dbraw/zinc/23/49/46/343234946.db2.gz	IUAFKLWCODTXIO-UHFFFAOYSA-N	1	2	166.224	-0.216	50	30		ABEALO
C[NH+](C)C[C@](C)(N)C#N	45175663	343271537	/nfs/dbraw/zinc/27/15/37/343271537.db2.gz	FCAWIDJUWFMBJU-ZCFIWIBFSA-N	1	2	127.191	-0.211	50	30	in-vitro	ABEALO
C[NH+](C)C[C@@](C)(N)C#N	45175661	343271652	/nfs/dbraw/zinc/27/16/52/343271652.db2.gz	FCAWIDJUWFMBJU-LURJTMIESA-N	1	2	127.191	-0.211	50	30	in-vitro	ABEALO
C[N@@H+]1CCN[C@H](C#N)C1	68592061	343412196	/nfs/dbraw/zinc/41/21/96/343412196.db2.gz	CWQHAFKSCIBIDU-ZCFIWIBFSA-N	1	2	125.175	-0.586	50	30	in-vitro	ABEALO
C[N@H+]1CCN[C@H](C#N)C1	68592061	343412197	/nfs/dbraw/zinc/41/21/97/343412197.db2.gz	CWQHAFKSCIBIDU-ZCFIWIBFSA-N	1	2	125.175	-0.586	50	30	in-vitro	ABEALO
CN(C)C1(C#N)C[NH2+]C1	86161386	343649962	/nfs/dbraw/zinc/64/99/62/343649962.db2.gz	DVFPRXOPULMMAL-UHFFFAOYSA-N	1	2	125.175	-0.586	50	30	in-vitro	ABEALO
C#CC1(F)C[NH2+]C1	156382941	344084459	/nfs/dbraw/zinc/08/44/59/344084459.db2.gz	VKFVNORDYUVACW-UHFFFAOYSA-N	1	2	99.108	-0.069	50	30		ABEALO
CN(C)C=[NH+]C(N)=S	254628327	344935844	/nfs/dbraw/zinc/93/58/44/344935844.db2.gz	OYLKAJRZGTZKKB-UHFFFAOYSA-N	1	2	131.204	-0.180	50	30	in-vitro	ABEALO
CC1S/C(=N\C(N)=[NH2+])NC1=O	19819669	351394989	/nfs/dbraw/zinc/39/49/89/351394989.db2.gz	PQBXTUPADJMVTO-REOHCLBHSA-N	1	2	172.213	-0.513	50	30		ABEALO
C[C@@H]1S/C(=N\C(N)=[NH2+])NC1=O	19819669	351394997	/nfs/dbraw/zinc/39/49/97/351394997.db2.gz	PQBXTUPADJMVTO-REOHCLBHSA-N	1	2	172.213	-0.513	50	30		ABEALO
OCCC#CC[NH+]1CCOCC1	19938815	351397897	/nfs/dbraw/zinc/39/78/97/351397897.db2.gz	UXIBWUJUNQVDOE-UHFFFAOYSA-N	1	2	169.224	-0.296	50	30	in-vitro	ABEALO
C[C@@]([NH3+])(C#N)CO	34289471	351437780	/nfs/dbraw/zinc/43/77/80/351437780.db2.gz	FSRLLJVJCVKHQI-SCSAIBSYSA-N	1	2	100.121	-0.780	50	30	in-vitro	ABEALO
NC(=[NH2+])NC(=O)c1ccncc1	71773897	351612776	/nfs/dbraw/zinc/61/27/76/351612776.db2.gz	HCMIDSSYADDADC-UHFFFAOYSA-N	1	2	164.168	-0.505	50	30	in-vitro	ABEALO
C=[NH+]CC(N)=O	72232646	351617955	/nfs/dbraw/zinc/61/79/55/351617955.db2.gz	KHGNVJPRGOEGJR-UHFFFAOYSA-N	1	2	86.094	-0.828	50	30		ABEALO
OCCOCC#CC[NH+]1CCOCC1	19596888	371629077	/nfs/dbraw/zinc/62/90/77/371629077.db2.gz	KBHRJXPYHVQCCB-UHFFFAOYSA-N	1	2	199.250	-0.669	50	30		ABEALO
C[C@]1(C#N)C[NH2+]CCO1	238454141	538254761	/nfs/dbraw/zinc/25/47/61/538254761.db2.gz	FOXNTVLALNNVES-LURJTMIESA-N	1	2	126.159	-0.112	50	30		ABEALO
C[C@@]1(C#N)C[NH2+]CCO1	238473150	538254831	/nfs/dbraw/zinc/25/48/31/538254831.db2.gz	FOXNTVLALNNVES-ZCFIWIBFSA-N	1	2	126.159	-0.112	50	30		ABEALO
N#CCn1c[nH+]c(N)c1	259472326	538290671	/nfs/dbraw/zinc/29/06/71/538290671.db2.gz	BREICQIHCNHMFX-UHFFFAOYSA-N	1	2	122.131	-0.011	50	30		ABEALO
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