smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)C1	ZINC000035980702	523961489	/nfs/dbraw/zinc/96/14/89/523961489.db2.gz	OOFWQVPRPSNJKI-GQOCTPOGSA-N	0	1	480.561	2.449	40	30		JEEBMN
COc1c(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718019	570025943	/nfs/dbraw/zinc/02/59/43/570025943.db2.gz	CGSLLSLTOKAMPA-WSDLNYQXSA-N	0	1	467.446	2.243	40	30		JEEBMN
COc1c(C=NNc2nc(NCc3ccccc3)nc(N(C)C)n2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718019	570025944	/nfs/dbraw/zinc/02/59/44/570025944.db2.gz	CGSLLSLTOKAMPA-WSDLNYQXSA-N	0	1	467.446	2.243	40	30		JEEBMN
COc1cc(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)ccc1OC(C)=O	ZINC000408718279	570026058	/nfs/dbraw/zinc/02/60/58/570026058.db2.gz	HGBNXCSGWXZQBL-WGOQTCKBSA-N	0	1	477.525	2.122	40	30		JEEBMN
COc1cc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)ccc1OC(C)=O	ZINC000408718279	570026059	/nfs/dbraw/zinc/02/60/59/570026059.db2.gz	HGBNXCSGWXZQBL-WGOQTCKBSA-N	0	1	477.525	2.122	40	30		JEEBMN
COc1c(OC(C)=O)ccc(C=NNc2nc3nonc3nc2Nc2ccc(F)cc2)c1[N+](=O)[O-]	ZINC000408721245	570026857	/nfs/dbraw/zinc/02/68/57/570026857.db2.gz	NKBWOYLJXPUDSL-AFPJDJCSSA-N	0	1	482.388	2.027	40	30		JEEBMN
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	ZINC000409070474	570118082	/nfs/dbraw/zinc/11/80/82/570118082.db2.gz	YEOTYUYHCNTEAT-UHFFFAOYSA-N	0	1	456.476	2.331	40	30		JEEBMN
C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305972	130055507	/nfs/dbraw/zinc/05/55/07/130055507.db2.gz	VVOQRQCRKIRFFQ-KDYSTLNUSA-N	0	1	463.578	2.233	40	30		JEEBMN
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(Cc4ccccc4)CC3)[C@H]2O)c1	ZINC000012483518	526720691	/nfs/dbraw/zinc/72/06/91/526720691.db2.gz	BXTVZBSJMZAZID-UUFXTFJOSA-N	0	1	462.550	2.488	40	30	biogenic,in-vitro	JEEBMN
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(O)=CSc2nnc(N)[nH]2)n1	ZINC000018077330	556284145	/nfs/dbraw/zinc/28/41/45/556284145.db2.gz	FRFFCDCFOYCSAB-UHFFFAOYSA-N	0	1	464.559	2.194	40	30		JEEBMN
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(F)cc23)NC(O)=CSc2nnc(N)[nH]2)n1	ZINC000018088298	556285889	/nfs/dbraw/zinc/28/58/89/556285889.db2.gz	UBZVABPSTKSXLA-UHFFFAOYSA-N	0	1	482.549	2.333	40	30		JEEBMN
C/C(=N\NC(N)=[NH2+])[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841541	556408848	/nfs/dbraw/zinc/40/88/48/556408848.db2.gz	AWLRZHKRHJDGHC-LORZKQMCSA-N	0	1	463.538	2.438	40	30		JEEBMN
C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305973	533276072	/nfs/dbraw/zinc/27/60/72/533276072.db2.gz	VVOQRQCRKIRFFQ-IDISGSTGSA-N	0	1	463.578	2.233	40	30		JEEBMN
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)C1	ZINC000035980699	523962063	/nfs/dbraw/zinc/96/20/63/523962063.db2.gz	OOFWQVPRPSNJKI-QATBIIFWSA-N	0	1	480.561	2.449	40	30		JEEBMN
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)C1	ZINC000016734791	556155835	/nfs/dbraw/zinc/15/58/35/556155835.db2.gz	OOFWQVPRPSNJKI-CODAWKSHSA-N	0	1	480.561	2.449	40	30		JEEBMN
CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319175	569793224	/nfs/dbraw/zinc/79/32/24/569793224.db2.gz	UIMIOOBACKOLPQ-PAMSCFNVSA-N	0	1	453.586	2.307	40	30		JEEBMN
O=C1N=c2ccccc2=C1NNC(=S)N=CC(c1ccccc1)[S@](=O)Cc1ccccc1	ZINC000038169786	569799748	/nfs/dbraw/zinc/79/97/48/569799748.db2.gz	QHOCOHLAXRXRDF-AYZHLXDASA-N	0	1	460.584	2.282	40	30		JEEBMN
C(=Nn1cnnc1N=NCc1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1	ZINC000033395587	518378108	/nfs/dbraw/zinc/37/81/08/518378108.db2.gz	WBRGKJLIIPBGPM-QGDAOSHXSA-N	0	1	460.542	2.280	40	30		JEEBMN
COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C	ZINC000012559316	556049998	/nfs/dbraw/zinc/04/99/98/556049998.db2.gz	RQVMZRQOOWHFNV-ZVBGSRNCSA-N	0	1	463.336	2.307	40	30		JEEBMN
COc1ccc([N+](=O)[O-])cc1C=N[N-]c1nc(N2CCOCC2)nc(NCc2ccccc2)[nH+]1	ZINC000408720525	570026548	/nfs/dbraw/zinc/02/65/48/570026548.db2.gz	SXGJWWRIBCCPME-BUVRLJJBSA-N	0	1	464.486	2.105	40	30		JEEBMN
COc1ccc([N+](=O)[O-])cc1C=N[N-]c1nc(NCc2ccccc2)nc(N2CCOCC2)[nH+]1	ZINC000408720525	570026549	/nfs/dbraw/zinc/02/65/49/570026549.db2.gz	SXGJWWRIBCCPME-BUVRLJJBSA-N	0	1	464.486	2.105	40	30		JEEBMN
Fc1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	ZINC000408732070	570029453	/nfs/dbraw/zinc/02/94/53/570029453.db2.gz	RMKPWXZUWPFEJQ-IWIPYMOSSA-N	0	1	453.478	2.390	40	30		JEEBMN
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409065050	570116086	/nfs/dbraw/zinc/11/60/86/570116086.db2.gz	GVWFJDOCJBCLCG-UHFFFAOYSA-N	0	1	456.476	2.249	40	30		JEEBMN
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000018066915	526443728	/nfs/dbraw/zinc/44/37/28/526443728.db2.gz	UPTACKWVJNZJIM-XGQDGPERSA-N	0	1	486.484	2.118	40	30		JEEBMN
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O	ZINC000020491130	518809577	/nfs/dbraw/zinc/80/95/77/518809577.db2.gz	KFNXCULFCSYXSF-UHFFFAOYSA-N	0	1	487.563	2.482	40	30		JEEBMN
CCCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306591	535138116	/nfs/dbraw/zinc/13/81/16/535138116.db2.gz	RRLANQNMFWWKSW-SRZZPIQSSA-N	0	1	463.336	2.451	40	30		JEEBMN
NN1C(=S)N=NC1NN=Cc1cc(Br)ccc1OCC(=O)NCc1ccccc1	ZINC000013915111	555646581	/nfs/dbraw/zinc/64/65/81/555646581.db2.gz	NHFPSWULOCWSIH-LSHDLFTRSA-N	0	1	476.360	2.184	40	30		JEEBMN
Nn1c(NN=Cc2cc(Br)ccc2OCC(=O)NCc2ccccc2)n[nH]c1=S	ZINC000013915111	555646589	/nfs/dbraw/zinc/64/65/89/555646589.db2.gz	NHFPSWULOCWSIH-LSHDLFTRSA-N	0	1	476.360	2.184	40	30		JEEBMN
O=C1c2ccccc2C(=O)N1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408739835	570031673	/nfs/dbraw/zinc/03/16/73/570031673.db2.gz	AVVOPRGDRCHPLO-SCDDIDHTSA-N	0	1	471.292	2.095	40	30		JEEBMN
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1	ZINC000408743067	570032835	/nfs/dbraw/zinc/03/28/35/570032835.db2.gz	UKJSLEHCIFALPY-OZOTYFBYSA-N	0	1	463.273	2.214	40	30		JEEBMN
N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673349	526498787	/nfs/dbraw/zinc/49/87/87/526498787.db2.gz	QHIGTFGAMGAUTK-XMMPIXPASA-N	0	1	456.594	2.465	40	30		JEEBMN
CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319170	569793298	/nfs/dbraw/zinc/79/32/98/569793298.db2.gz	UIMIOOBACKOLPQ-VCASGEJDSA-N	0	1	453.586	2.307	40	30		JEEBMN
N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673352	526510938	/nfs/dbraw/zinc/51/09/38/526510938.db2.gz	QHIGTFGAMGAUTK-DEOSSOPVSA-N	0	1	456.594	2.465	40	30		JEEBMN
C/C(=N/NC(N)=[NH2+])[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000104295705	569844887	/nfs/dbraw/zinc/84/48/87/569844887.db2.gz	AWLRZHKRHJDGHC-RCPLUNSJSA-N	0	1	463.538	2.438	40	30		JEEBMN
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000104302539	569845025	/nfs/dbraw/zinc/84/50/25/569845025.db2.gz	UPTACKWVJNZJIM-XRXFAXGQSA-N	0	1	486.484	2.118	40	30		JEEBMN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000104302539	569845026	/nfs/dbraw/zinc/84/50/26/569845026.db2.gz	UPTACKWVJNZJIM-XRXFAXGQSA-N	0	1	486.484	2.118	40	30		JEEBMN
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc4ccccc4c3)C(=O)NC2=S)cc1	ZINC000408760625	570036781	/nfs/dbraw/zinc/03/67/81/570036781.db2.gz	BXNZNXBONOAFJH-QMFLXTPQSA-N	0	1	466.544	2.476	40	30		JEEBMN
C/C(Cl)=C/Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006013699	554499439	/nfs/dbraw/zinc/49/94/39/554499439.db2.gz	DQGIEKFHBZJWHD-XFIBDBBJSA-N	0	1	467.711	2.480	40	30		JEEBMN
COc1c(OC(C)=O)ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)c1[N+](=O)[O-]	ZINC000408718415	570026151	/nfs/dbraw/zinc/02/61/51/570026151.db2.gz	NFYZBTCQFUWJPH-ZMOGYAJESA-N	0	1	480.485	2.260	40	30		JEEBMN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000035877233	520499683	/nfs/dbraw/zinc/49/96/83/520499683.db2.gz	IRBCUSYAIJAGSZ-AJPKGMEUSA-N	0	1	474.466	2.485	40	30		JEEBMN
O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	ZINC000013306993	555375443	/nfs/dbraw/zinc/37/54/43/555375443.db2.gz	CFOQJUMTPDYPJM-HAHDFKILSA-N	0	1	480.485	2.159	40	30		JEEBMN
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)C1	ZINC000016734785	556155862	/nfs/dbraw/zinc/15/58/62/556155862.db2.gz	OOFWQVPRPSNJKI-JBUDQFAYSA-N	0	1	480.561	2.449	40	30		JEEBMN
O=C1c2ccccc2C(=O)N1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408739839	570031587	/nfs/dbraw/zinc/03/15/87/570031587.db2.gz	AVVOPRGDRCHPLO-SLSPDHCBSA-N	0	1	471.292	2.095	40	30		JEEBMN
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc4ccccc4c3)C(=O)NC2=S)cc1	ZINC000408760626	570036787	/nfs/dbraw/zinc/03/67/87/570036787.db2.gz	BXNZNXBONOAFJH-QNDYCBLQSA-N	0	1	466.544	2.476	40	30		JEEBMN
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)o1	ZINC000059182348	195393686	/nfs/dbraw/zinc/39/36/86/195393686.db2.gz	UYMCWCYUCBBPGK-LDADJPATSA-N	0	1	456.480	2.457	40	30		JEEBMN
C#C[C@](C)(CC)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305970	130055604	/nfs/dbraw/zinc/05/56/04/130055604.db2.gz	VVOQRQCRKIRFFQ-JIPXPUAJSA-N	0	1	463.578	2.233	40	30		JEEBMN
CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319166	569793234	/nfs/dbraw/zinc/79/32/34/569793234.db2.gz	UIMIOOBACKOLPQ-ABUFQMGBSA-N	0	1	453.586	2.307	40	30		JEEBMN
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000104302533	569845068	/nfs/dbraw/zinc/84/50/68/569845068.db2.gz	UPTACKWVJNZJIM-BCPKBRJFSA-N	0	1	486.484	2.118	40	30		JEEBMN
CC(C)(C)OC(=O)N1CCN(C=NNc2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1	ZINC000253495518	570100110	/nfs/dbraw/zinc/10/01/10/570100110.db2.gz	HNJKBCUKXQUSPJ-KOEQRZSOSA-N	0	1	490.609	2.442	40	30		JEEBMN
CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319173	569793317	/nfs/dbraw/zinc/79/33/17/569793317.db2.gz	UIMIOOBACKOLPQ-XTPAXOCXSA-N	0	1	453.586	2.307	40	30		JEEBMN
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC(O)=CSc3nnc(N)[nH]3)c2c1	ZINC000018077324	556284102	/nfs/dbraw/zinc/28/41/02/556284102.db2.gz	OZOQFFFXPNDBSX-UHFFFAOYSA-N	0	1	494.585	2.203	40	30		JEEBMN
C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305971	533276663	/nfs/dbraw/zinc/27/66/63/533276663.db2.gz	VVOQRQCRKIRFFQ-ZBLYBZFDSA-N	0	1	463.578	2.233	40	30		JEEBMN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000035877234	520501909	/nfs/dbraw/zinc/50/19/09/520501909.db2.gz	IRBCUSYAIJAGSZ-KAWXRDEMSA-N	0	1	474.466	2.485	40	30		JEEBMN
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000104302526	569845040	/nfs/dbraw/zinc/84/50/40/569845040.db2.gz	UPTACKWVJNZJIM-CNNMYXRSSA-N	0	1	486.484	2.118	40	30		JEEBMN
COc1nc(N=NCc2cc(Br)cc(Br)c2O)nc(N2CCOCC2)n1	ZINC000408718486	570026117	/nfs/dbraw/zinc/02/61/17/570026117.db2.gz	QVQSUDXJQKISNH-QGMBQPNBSA-N	0	1	488.140	2.393	40	30		JEEBMN
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1	ZINC000408742965	570032837	/nfs/dbraw/zinc/03/28/37/570032837.db2.gz	UKJSLEHCIFALPY-KEGHGJGQSA-N	0	1	463.273	2.214	40	30		JEEBMN