smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1OC)C2	ZINC000049171863	519283474	/nfs/dbraw/zinc/28/34/74/519283474.db2.gz	SWRJMVOCFVPSAH-GOTSBHOMSA-N	0	3	431.580	4.754	40	30	biogenic,in-vitro	IJEBHN
C[C@@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2)c1ccccc1	ZINC000020528343	525125336	/nfs/dbraw/zinc/12/53/36/525125336.db2.gz	WKMYSWNNSHHJGM-GOSISDBHSA-N	0	3	442.588	4.578	40	30		IJEBHN
CCCCC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O	ZINC000008828113	556224551	/nfs/dbraw/zinc/22/45/51/556224551.db2.gz	AOURTMNYYPXGMZ-RDCVWBNRSA-N	0	3	428.988	4.785	40	30		IJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000085867278	534452425	/nfs/dbraw/zinc/45/24/25/534452425.db2.gz	QJALQDMFCVLXKM-PDFBARFQSA-N	0	3	438.612	4.520	40	30		IJEBHN
CN1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3cccs3)c2C1	ZINC000020458513	524002140	/nfs/dbraw/zinc/00/21/40/524002140.db2.gz	JGBQFJHYGXREKU-UHFFFAOYSA-N	0	3	435.574	4.505	40	30		IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)n2)CC1	ZINC000072345270	518882464	/nfs/dbraw/zinc/88/24/64/518882464.db2.gz	LMTFPTURDHOLRY-UHFFFAOYSA-N	0	3	440.591	4.579	40	30		IJEBHN
O=C1CCCC2=C1C(c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2	ZINC000030823050	556507204	/nfs/dbraw/zinc/50/72/04/556507204.db2.gz	BGKUPRVMNIPEPS-OAQYLSRUSA-N	0	3	426.519	4.710	40	30		IJEBHN
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1	ZINC000017992475	569283760	/nfs/dbraw/zinc/28/37/60/569283760.db2.gz	AKUJOPCVVSTSBO-UODIDJSMSA-N	0	3	445.478	4.763	40	30		IJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000085889064	534451971	/nfs/dbraw/zinc/45/19/71/534451971.db2.gz	NXYQZNKEFFIDPK-PDFBARFQSA-N	0	3	438.612	4.520	40	30		IJEBHN
CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccc(C#N)c4)C2)C3)cc1	ZINC000020503445	525947839	/nfs/dbraw/zinc/94/78/39/525947839.db2.gz	HFWBAEQZVZJYNF-RBBKRZOGSA-N	0	3	427.573	4.728	40	30	biogenic,in-vitro	IJEBHN
O=C1CCCC2=C1C(c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2	ZINC000030823051	526969088	/nfs/dbraw/zinc/96/90/88/526969088.db2.gz	BGKUPRVMNIPEPS-NRFANRHFSA-N	0	3	426.519	4.710	40	30		IJEBHN
COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000065739555	523940071	/nfs/dbraw/zinc/94/00/71/523940071.db2.gz	AREHFLBSUIDYNI-AREMUKBSSA-N	0	3	440.584	4.703	40	30	in-vitro	IJEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885709	525347978	/nfs/dbraw/zinc/34/79/78/525347978.db2.gz	QCNKAZWHIYYSCC-SDLUQVTBSA-N	0	3	441.999	4.956	40	30		IJEBHN
C#CCOc1cccc(CN2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000057774150	518330728	/nfs/dbraw/zinc/33/07/28/518330728.db2.gz	RFQMMVIMEAYNKJ-OFVILXPXSA-N	0	3	445.588	4.538	40	30		IJEBHN
C#CCOc1cccc(CN2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1	ZINC000019565048	568854703	/nfs/dbraw/zinc/85/47/03/568854703.db2.gz	ZDHONTXWJJBXLY-UHFFFAOYSA-N	0	3	429.442	4.942	40	30		IJEBHN
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000016249449	568874941	/nfs/dbraw/zinc/87/49/41/568874941.db2.gz	HAODWTMRARFJTN-WQRHYEAKSA-N	0	3	441.878	4.833	40	30		IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2cccc(C)n2)CC1	ZINC000072345257	518882290	/nfs/dbraw/zinc/88/22/90/518882290.db2.gz	BVFNREFSCOHQIA-UHFFFAOYSA-N	0	3	440.591	4.579	40	30		IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccccn2)CC1	ZINC000257214121	568921933	/nfs/dbraw/zinc/92/19/33/568921933.db2.gz	CKPLWCPBGCYBBB-UHFFFAOYSA-N	0	3	431.605	4.937	40	30		IJEBHN
CCCCC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O	ZINC000008828114	556224588	/nfs/dbraw/zinc/22/45/88/556224588.db2.gz	AOURTMNYYPXGMZ-BQOWYSNXSA-N	0	3	428.988	4.785	40	30		IJEBHN
Cc1c2ccccc2[nH]c1CN1CCC(c2cc(Nc3ccc(C#N)nc3)nc(C)n2)CC1	ZINC000585294039	568632258	/nfs/dbraw/zinc/63/22/58/568632258.db2.gz	DCJHBKZYMZUBLG-UHFFFAOYSA-N	0	3	437.551	4.965	40	30		IJEBHN
CCN(CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1	ZINC000022059075	520295992	/nfs/dbraw/zinc/29/59/92/520295992.db2.gz	ACFBHRDVWZCUKG-MUUNZHRXSA-N	0	3	449.591	4.532	40	30	in-vitro	IJEBHN
C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccncc2)CC1	ZINC000257234399	568921920	/nfs/dbraw/zinc/92/19/20/568921920.db2.gz	GTIVYPUVIQQHMF-UHFFFAOYSA-N	0	3	431.605	4.937	40	30		IJEBHN
C#CCOc1cccc(CN2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000227306179	569183204	/nfs/dbraw/zinc/18/32/04/569183204.db2.gz	RFQMMVIMEAYNKJ-SQJMNOBHSA-N	0	3	445.588	4.538	40	30		IJEBHN
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccn2)CC1	ZINC000257232266	556709400	/nfs/dbraw/zinc/70/94/00/556709400.db2.gz	GKBPNFSIGMFSTR-UHFFFAOYSA-N	0	3	425.576	4.876	40	30		IJEBHN
Cc1cc2c(c3c1C(=O)/C(=C/c1ccco1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2	ZINC000032502309	569461916	/nfs/dbraw/zinc/46/19/16/569461916.db2.gz	KTDDRKXHYSUAPM-GDWUGHFKSA-N	0	3	434.536	4.621	40	30		IJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000085889069	534451343	/nfs/dbraw/zinc/45/13/43/534451343.db2.gz	NXYQZNKEFFIDPK-UVNKEFLNSA-N	0	3	438.612	4.520	40	30		IJEBHN
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cccc(C#N)c3)C2)cc1	ZINC000020503249	525946962	/nfs/dbraw/zinc/94/69/62/525946962.db2.gz	JYGPRMBZNFBKTI-RBBKRZOGSA-N	0	3	427.573	4.728	40	30	biogenic,in-vitro	IJEBHN
C#CCOc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1	ZINC000019450330	568854115	/nfs/dbraw/zinc/85/41/15/568854115.db2.gz	SJVJPRAUDOANJU-UHFFFAOYSA-N	0	3	441.579	4.751	40	30		IJEBHN
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000016312180	568876729	/nfs/dbraw/zinc/87/67/29/568876729.db2.gz	YAQYPXMAUVTIED-NDENLUEZSA-N	0	3	435.487	4.796	40	30		IJEBHN
CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000016249440	568874898	/nfs/dbraw/zinc/87/48/98/568874898.db2.gz	LTNQHUHSVIYYNZ-WOJGMQOQSA-N	0	3	441.878	4.833	40	30		IJEBHN
C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccccn2)CC1	ZINC000257234100	568921907	/nfs/dbraw/zinc/92/19/07/568921907.db2.gz	GSCXTQYNFLCKCV-UHFFFAOYSA-N	0	3	431.605	4.937	40	30		IJEBHN
CCN(CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1	ZINC000022059071	520296150	/nfs/dbraw/zinc/29/61/50/520296150.db2.gz	ACFBHRDVWZCUKG-NDEPHWFRSA-N	0	3	449.591	4.532	40	30	in-vitro	IJEBHN
CCCCCCCCCCCCCCCCCCOC[C@H](O)CN(CCO)CCO	ZINC000104209395	557322275	/nfs/dbraw/zinc/32/22/75/557322275.db2.gz	NPAFRUVKWZYHBA-RUZDIDTESA-N	0	3	431.702	4.912	40	30		IJEBHN
C#CCOc1ccccc1CN1CCC(c2nc(NC(C)C)ncc2-c2cccnc2)CC1	ZINC000019450342	568854022	/nfs/dbraw/zinc/85/40/22/568854022.db2.gz	CAOIWOYQLDONBM-UHFFFAOYSA-N	0	3	441.579	4.751	40	30		IJEBHN
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccc(OC)cc1)C2	ZINC000049171860	519282071	/nfs/dbraw/zinc/28/20/71/519282071.db2.gz	YMMZNDPQRGEIPV-ZEQRLZLVSA-N	0	3	431.580	4.754	40	30	biogenic,in-vitro	IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccccn2)CC1	ZINC000257305091	556717774	/nfs/dbraw/zinc/71/77/74/556717774.db2.gz	SOKGMSXXDCTFRH-UHFFFAOYSA-N	0	3	425.576	4.876	40	30		IJEBHN
CCc1ccc(S(=O)(=O)/N=C2/SC(c3ccccc3)C(=O)N2c2ccccc2)cc1	ZINC000008834243	524009271	/nfs/dbraw/zinc/00/92/71/524009271.db2.gz	DTDBNDHVRRVYPP-ZGBROZEESA-N	0	3	436.558	4.815	40	30		IJEBHN
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)CC1	ZINC000019700465	569327125	/nfs/dbraw/zinc/32/71/25/569327125.db2.gz	HMMOKICTOFHVFK-UHFFFAOYSA-N	0	3	425.576	4.876	40	30		IJEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1OC)C2	ZINC000049171727	519346762	/nfs/dbraw/zinc/34/67/62/519346762.db2.gz	QWZYJHOZIHZPAZ-ZEQRLZLVSA-N	0	3	443.591	4.591	40	30	biogenic,in-vitro	IJEBHN
CCc1ccc(S(=O)(=O)/N=C2/SC(c3ccccc3)C(=O)N2c2ccccc2)cc1	ZINC000008834244	556225425	/nfs/dbraw/zinc/22/54/25/556225425.db2.gz	DTDBNDHVRRVYPP-VANSDEMISA-N	0	3	436.558	4.815	40	30		IJEBHN
C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OCc1ccccc1	ZINC000409332776	557065781	/nfs/dbraw/zinc/06/57/81/557065781.db2.gz	RTGWXEZFPPCTAK-VAWYXSNFSA-N	0	3	449.463	4.673	40	30		IJEBHN
C=CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC	ZINC000016195410	557470875	/nfs/dbraw/zinc/47/08/75/557470875.db2.gz	NGYDSYWPACEQEW-UHFFFAOYSA-N	0	3	426.300	4.677	40	30		IJEBHN
CCCn1c(C)cc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C	ZINC000585295297	569583907	/nfs/dbraw/zinc/58/39/07/569583907.db2.gz	TZKQPUBOSBSRNT-IBGZPJMESA-N	0	3	434.613	5.361	40	30		IJEBHN
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cnc4ccccc4c3)C2)c1	ZINC000020503308	526694374	/nfs/dbraw/zinc/69/43/74/526694374.db2.gz	FCKLPIYAAGMNOE-XUZZJYLKSA-N	0	3	432.527	4.554	40	30	biogenic,in-vitro	IJEBHN
N#Cc1ccc(Nc2cccc(C3CCN(Cc4cccn4-c4ccccn4)CC3)n2)cn1	ZINC000585294053	568632356	/nfs/dbraw/zinc/63/23/56/568632356.db2.gz	NETCFJRUCDGWGP-UHFFFAOYSA-N	0	3	435.535	4.657	40	30		IJEBHN
C#CCOc1cccc(CN2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000057774155	518331041	/nfs/dbraw/zinc/33/10/41/518331041.db2.gz	RFQMMVIMEAYNKJ-BWKNWUBXSA-N	0	3	445.588	4.538	40	30		IJEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccc(OC)cc1)C2	ZINC000049171725	519347469	/nfs/dbraw/zinc/34/74/69/519347469.db2.gz	VVWASCOIHMFTSY-DQEYMECFSA-N	0	3	443.591	4.591	40	30	biogenic,in-vitro	IJEBHN
C[C@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2)c1ccccc1	ZINC000020528345	524975832	/nfs/dbraw/zinc/97/58/32/524975832.db2.gz	WKMYSWNNSHHJGM-SFHVURJKSA-N	0	3	442.588	4.578	40	30		IJEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885702	525348033	/nfs/dbraw/zinc/34/80/33/525348033.db2.gz	QCNKAZWHIYYSCC-WJXVZKHPSA-N	0	3	441.999	4.956	40	30		IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccncc2)CC1	ZINC000257261865	568921890	/nfs/dbraw/zinc/92/18/90/568921890.db2.gz	LJBHFWQXUZOWBH-UHFFFAOYSA-N	0	3	431.605	4.937	40	30		IJEBHN
CCCn1c(C)cc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C	ZINC000585295298	569583910	/nfs/dbraw/zinc/58/39/10/569583910.db2.gz	TZKQPUBOSBSRNT-LJQANCHMSA-N	0	3	434.613	5.361	40	30		IJEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccncc2)CC1	ZINC000257220580	556707884	/nfs/dbraw/zinc/70/78/84/556707884.db2.gz	DLGYLIXPFJPQEZ-UHFFFAOYSA-N	0	3	425.576	4.876	40	30		IJEBHN
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CN(CCO)CCO	ZINC000104209401	557322224	/nfs/dbraw/zinc/32/22/24/557322224.db2.gz	NPAFRUVKWZYHBA-VWLOTQADSA-N	0	3	431.702	4.912	40	30		IJEBHN
Cc1cc2c(cc1CN1CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC1)OCO2	ZINC000585295185	568632669	/nfs/dbraw/zinc/63/26/69/568632669.db2.gz	OYNJGMDYJIOHHU-UHFFFAOYSA-N	0	3	433.537	4.570	40	30		IJEBHN
Cn1cc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2cc(F)ccc21	ZINC000585294409	569585037	/nfs/dbraw/zinc/58/50/37/569585037.db2.gz	DZRVIQHLJXICBC-UHFFFAOYSA-N	0	3	446.555	5.164	40	30		IJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000085867284	534452181	/nfs/dbraw/zinc/45/21/81/534452181.db2.gz	QJALQDMFCVLXKM-UVNKEFLNSA-N	0	3	438.612	4.520	40	30		IJEBHN
COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000065739557	523941341	/nfs/dbraw/zinc/94/13/41/523941341.db2.gz	AREHFLBSUIDYNI-SANMLTNESA-N	0	3	440.584	4.703	40	30	in-vitro	IJEBHN
C#CCOc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000227306170	569183211	/nfs/dbraw/zinc/18/32/11/569183211.db2.gz	RFQMMVIMEAYNKJ-PXDATVDWSA-N	0	3	445.588	4.538	40	30		IJEBHN