smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164885	569676789	/nfs/dbraw/zinc/67/67/89/569676789.db2.gz	QGSUVDLLQFXYDH-VWLOTQADSA-N	0	3	497.507	4.906	40	30		JJEBHN
C#CCOc1ccc(CN2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1	ZINC000057774515	195360290	/nfs/dbraw/zinc/36/02/90/195360290.db2.gz	FCOYZLUVGFHLNI-GOSISDBHSA-N	0	3	455.480	4.642	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C1=O)CCCC2	ZINC000012017524	555885219	/nfs/dbraw/zinc/88/52/19/555885219.db2.gz	PEKOAXRGSBGSSR-ACRUOGEOSA-N	0	3	479.945	4.796	40	30		JJEBHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147521	569676208	/nfs/dbraw/zinc/67/62/08/569676208.db2.gz	YOQCHUXYTASYBE-RUZDIDTESA-N	0	3	497.507	4.906	40	30		JJEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102863252	569825278	/nfs/dbraw/zinc/82/52/78/569825278.db2.gz	RGHRGTBKBUTSJT-TZRRMPRUSA-N	0	3	469.566	4.858	40	30		JJEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000102863252	569825279	/nfs/dbraw/zinc/82/52/79/569825279.db2.gz	RGHRGTBKBUTSJT-TZRRMPRUSA-N	0	3	469.566	4.858	40	30		JJEBHN
Cc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1	ZINC000257241581	570120619	/nfs/dbraw/zinc/12/06/19/570120619.db2.gz	HYPNASGOPBJPQC-FQEVSTJZSA-N	0	3	480.638	4.508	40	30		JJEBHN
C#CCOc1cccc(CN2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1	ZINC000057774511	195360298	/nfs/dbraw/zinc/36/02/98/195360298.db2.gz	BGZXHOAAHIDILK-GOSISDBHSA-N	0	3	455.480	4.642	40	30		JJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12	ZINC000035485181	518660311	/nfs/dbraw/zinc/66/03/11/518660311.db2.gz	AYWGUJVWIMXXNN-CMGUKUCRSA-N	0	3	463.618	4.826	40	30		JJEBHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1ccco1	ZINC000033813176	569635585	/nfs/dbraw/zinc/63/55/85/569635585.db2.gz	GAVBWDGHQVMDJA-FQEVSTJZSA-N	0	3	465.575	4.632	40	30		JJEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000102184429	569810843	/nfs/dbraw/zinc/81/08/43/569810843.db2.gz	GRHRDDLVMYFUJB-TZRRMPRUSA-N	0	3	485.565	4.558	40	30		JJEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702492	570022549	/nfs/dbraw/zinc/02/25/49/570022549.db2.gz	FLDBXMUJEZFJCB-HXUWFJFHSA-N	0	3	458.898	4.642	40	30		JJEBHN
Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(C)n1-c1ccncc1	ZINC000409280247	570190960	/nfs/dbraw/zinc/19/09/60/570190960.db2.gz	JWKDZDAMGJPOAS-UHFFFAOYSA-N	0	3	464.367	4.967	40	30		JJEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000017919771	556271723	/nfs/dbraw/zinc/27/17/23/556271723.db2.gz	GRHRDDLVMYFUJB-SGNDLWITSA-N	0	3	485.565	4.558	40	30		JJEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000136133731	569864574	/nfs/dbraw/zinc/86/45/74/569864574.db2.gz	ZPEIYUMLGKDPBB-CCDWMCETSA-N	0	3	499.592	4.867	40	30		JJEBHN
Cc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1	ZINC000257241582	570120673	/nfs/dbraw/zinc/12/06/73/570120673.db2.gz	HYPNASGOPBJPQC-HXUWFJFHSA-N	0	3	480.638	4.508	40	30		JJEBHN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	ZINC000409304466	570197611	/nfs/dbraw/zinc/19/76/11/570197611.db2.gz	RADMPTORASWRFJ-UHFFFAOYSA-N	0	3	464.367	4.796	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C1=O)CCCC2	ZINC000018044833	556279548	/nfs/dbraw/zinc/27/95/48/556279548.db2.gz	XZNBMIFJAYRVKG-VJBWXMMDSA-N	0	3	455.539	4.550	40	30		JJEBHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1ccco1	ZINC000033813175	569635451	/nfs/dbraw/zinc/63/54/51/569635451.db2.gz	GAVBWDGHQVMDJA-HXUWFJFHSA-N	0	3	465.575	4.632	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C1=O)CCCC2	ZINC000090443183	569720771	/nfs/dbraw/zinc/72/07/71/569720771.db2.gz	PEKOAXRGSBGSSR-HKBOAZHASA-N	0	3	479.945	4.796	40	30		JJEBHN
C#CCOc1cccc(CN2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1	ZINC000057774512	195360159	/nfs/dbraw/zinc/36/01/59/195360159.db2.gz	BGZXHOAAHIDILK-SFHVURJKSA-N	0	3	455.480	4.642	40	30		JJEBHN
C#CCOc1ccc(CN2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1	ZINC000057774518	195360342	/nfs/dbraw/zinc/36/03/42/195360342.db2.gz	FCOYZLUVGFHLNI-SFHVURJKSA-N	0	3	455.480	4.642	40	30		JJEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000008741739	554644388	/nfs/dbraw/zinc/64/43/88/554644388.db2.gz	ZPEIYUMLGKDPBB-DSNGMDLFSA-N	0	3	499.592	4.867	40	30		JJEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000100865837	569772799	/nfs/dbraw/zinc/77/27/99/569772799.db2.gz	GRHRDDLVMYFUJB-HJOGWXRNSA-N	0	3	485.565	4.558	40	30		JJEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000137612650	569865051	/nfs/dbraw/zinc/86/50/51/569865051.db2.gz	GRHRDDLVMYFUJB-KMDXXIMOSA-N	0	3	485.565	4.558	40	30		JJEBHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc3nc4ccccc4n3c2C)[C@@H]1c1ccc(C)o1	ZINC000016779476	520660049	/nfs/dbraw/zinc/66/00/49/520660049.db2.gz	RKKMCZLNPFFILL-NRFANRHFSA-N	0	3	492.601	4.679	40	30		JJEBHN
CC1=NN(c2cc(Cl)ccc2[N+](=O)[O-])C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000016249430	520890037	/nfs/dbraw/zinc/89/00/37/520890037.db2.gz	ZSFUMQZBZCKKCW-MHWRWJLKSA-N	0	3	486.875	4.741	40	30		JJEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1	ZINC000008741686	554644424	/nfs/dbraw/zinc/64/44/24/554644424.db2.gz	ODKVWSKHQDRQMD-YPAWHYETSA-N	0	3	475.595	4.920	40	30		JJEBHN
COc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccc(C#N)cc2)Cc2ccc(C#N)cc2)COC1	ZINC000096112398	560060617	/nfs/dbraw/zinc/06/06/17/560060617.db2.gz	IHOISIROZCVBTG-DEOSSOPVSA-N	0	3	463.541	4.562	40	30	biogenic,in-vitro	JJEBHN
CCCCCCCNCc1cc(OCC)c(OCC(N)=O)c(Br)c1Br	ZINC000098046253	569749968	/nfs/dbraw/zinc/74/99/68/569749968.db2.gz	XWDAAYFBGCCLOH-UHFFFAOYSA-N	0	3	480.241	4.534	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2	ZINC000100766285	569769323	/nfs/dbraw/zinc/76/93/23/569769323.db2.gz	XZNBMIFJAYRVKG-ZLNRFVROSA-N	0	3	455.539	4.550	40	30		JJEBHN
CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1	ZINC000329010833	570181528	/nfs/dbraw/zinc/18/15/28/570181528.db2.gz	MCGMAKBUZCSYFQ-UHFFFAOYSA-N	0	3	474.487	5.367	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C1=O)CCCC2	ZINC000090443181	569720783	/nfs/dbraw/zinc/72/07/83/569720783.db2.gz	PEKOAXRGSBGSSR-NJYVYQBISA-N	0	3	479.945	4.796	40	30		JJEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1	ZINC000008741687	554644330	/nfs/dbraw/zinc/64/43/30/554644330.db2.gz	ODKVWSKHQDRQMD-BHIFYINESA-N	0	3	475.595	4.920	40	30		JJEBHN
CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000101247229	569788087	/nfs/dbraw/zinc/78/80/87/569788087.db2.gz	CZXINPNTHRBICH-QKDODKLFSA-N	0	3	497.551	4.797	40	30		JJEBHN
CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000102767408	569823324	/nfs/dbraw/zinc/82/33/24/569823324.db2.gz	CZXINPNTHRBICH-KWXIBIRDSA-N	0	3	497.551	4.797	40	30		JJEBHN
CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000018066685	556282704	/nfs/dbraw/zinc/28/27/04/556282704.db2.gz	CZXINPNTHRBICH-PVHODMMVSA-N	0	3	497.551	4.797	40	30		JJEBHN
CC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000100936134	569776611	/nfs/dbraw/zinc/77/66/11/569776611.db2.gz	FSANMCKFZIBYGJ-WOJGMQOQSA-N	0	3	486.329	4.942	40	30		JJEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702490	570022505	/nfs/dbraw/zinc/02/25/05/570022505.db2.gz	FLDBXMUJEZFJCB-FQEVSTJZSA-N	0	3	458.898	4.642	40	30		JJEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12	ZINC000035485184	518660646	/nfs/dbraw/zinc/66/06/46/518660646.db2.gz	AYWGUJVWIMXXNN-BDTCSUMSSA-N	0	3	463.618	4.826	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C1=O)CCCC2	ZINC000008741545	554643969	/nfs/dbraw/zinc/64/39/69/554643969.db2.gz	XZNBMIFJAYRVKG-ZRBLBEILSA-N	0	3	455.539	4.550	40	30		JJEBHN
CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@@H](CN(C)C)C1=O)O2	ZINC000001588175	553979940	/nfs/dbraw/zinc/97/99/40/553979940.db2.gz	FEHKQTCFKALTRL-GWTOYCKXSA-N	0	3	477.432	4.697	40	30	in-vitro	JJEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1	ZINC000008741717	554644409	/nfs/dbraw/zinc/64/44/09/554644409.db2.gz	DWFDEZFISNNQOH-WXFUMESZSA-N	0	3	469.566	4.858	40	30		JJEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164883	569676865	/nfs/dbraw/zinc/67/68/65/569676865.db2.gz	QGSUVDLLQFXYDH-RUZDIDTESA-N	0	3	497.507	4.906	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2	ZINC000100766292	569769303	/nfs/dbraw/zinc/76/93/03/569769303.db2.gz	XZNBMIFJAYRVKG-VABKMULXSA-N	0	3	455.539	4.550	40	30		JJEBHN
C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OCc1ccc(Cl)cc1	ZINC000409329608	570203556	/nfs/dbraw/zinc/20/35/56/570203556.db2.gz	GEAXVPNMLOPAQE-JXMROGBWSA-N	0	3	469.881	4.936	40	30		JJEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C1=O)CCCC2	ZINC000008741679	554644316	/nfs/dbraw/zinc/64/43/16/554644316.db2.gz	PEKOAXRGSBGSSR-HBMCJLEFSA-N	0	3	479.945	4.796	40	30		JJEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1	ZINC000012017565	555885257	/nfs/dbraw/zinc/88/52/57/555885257.db2.gz	DWFDEZFISNNQOH-TZRRMPRUSA-N	0	3	469.566	4.858	40	30		JJEBHN
C=CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC	ZINC000016195402	556128798	/nfs/dbraw/zinc/12/87/98/556128798.db2.gz	HHKPDZCFRVURGZ-UHFFFAOYSA-N	0	3	470.751	4.786	40	30		JJEBHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147523	569676137	/nfs/dbraw/zinc/67/61/37/569676137.db2.gz	YOQCHUXYTASYBE-VWLOTQADSA-N	0	3	497.507	4.906	40	30		JJEBHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc3nc4ccccc4n3c2C)[C@H]1c1ccc(C)o1	ZINC000016779478	520659346	/nfs/dbraw/zinc/65/93/46/520659346.db2.gz	RKKMCZLNPFFILL-OAQYLSRUSA-N	0	3	492.601	4.679	40	30		JJEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000100766307	569769309	/nfs/dbraw/zinc/76/93/09/569769309.db2.gz	RGHRGTBKBUTSJT-HJOGWXRNSA-N	0	3	469.566	4.858	40	30		JJEBHN
CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000016249433	520891086	/nfs/dbraw/zinc/89/10/86/520891086.db2.gz	ZOYYPOVRAFZILQ-WOJGMQOQSA-N	0	3	486.329	4.942	40	30		JJEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000012017256	555885000	/nfs/dbraw/zinc/88/50/00/555885000.db2.gz	RGHRGTBKBUTSJT-SGNDLWITSA-N	0	3	469.566	4.858	40	30		JJEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102863247	569825275	/nfs/dbraw/zinc/82/52/75/569825275.db2.gz	RGHRGTBKBUTSJT-KMDXXIMOSA-N	0	3	469.566	4.858	40	30		JJEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2)cc1	ZINC000102863247	569825276	/nfs/dbraw/zinc/82/52/76/569825276.db2.gz	RGHRGTBKBUTSJT-KMDXXIMOSA-N	0	3	469.566	4.858	40	30		JJEBHN