smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610398	518647751	/nfs/dbraw/zinc/64/77/51/518647751.db2.gz	WNXNTIZSQQFKGZ-INIZCTEOSA-N	-1	3	450.499	1.569	40	30		JDEBHM
Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]cn2)n1	ZINC000014729870	524577617	/nfs/dbraw/zinc/57/76/17/524577617.db2.gz	JUNQJEQQZBJFMN-OAHLLOKOSA-N	-1	3	460.498	1.628	40	30		JDEBHM
Cc1cc(C)n([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)c1C#N	ZINC000054363752	569590309	/nfs/dbraw/zinc/59/03/09/569590309.db2.gz	QGPBJRXFJBUMFT-UHFFFAOYSA-N	-1	3	450.904	1.395	40	30		JDEBHM
COc1c([O-])ccc(C=NNc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000408721322	570026863	/nfs/dbraw/zinc/02/68/63/570026863.db2.gz	OSVNEJIAYQVFHH-UKWGHVSLSA-N	-1	3	451.403	1.672	40	30		JDEBHM
O=C1[N-]C(=O)c2cc(S(=O)(=O)ON3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc21	ZINC000226860147	570039141	/nfs/dbraw/zinc/03/91/41/570039141.db2.gz	YQLMCGYQDXWHGS-UHFFFAOYSA-N	-1	3	467.371	1.548	40	30		JDEBHM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[n-]cc(F)c1=O	ZINC000017104922	556216965	/nfs/dbraw/zinc/21/69/65/556216965.db2.gz	XPZFBPSEAITFLP-RMVRANANSA-N	-1	3	472.513	1.687	40	30		JDEBHM
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2C(=O)Nc3ccccc32)CC1	ZINC000059489836	569605888	/nfs/dbraw/zinc/60/58/88/569605888.db2.gz	PJQGFKAGPMORHA-UHFFFAOYSA-N	-1	3	472.483	1.249	40	30		JDEBHM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1=O	ZINC000100260669	569756547	/nfs/dbraw/zinc/75/65/47/569756547.db2.gz	UZZFEKWDEKFERG-QOCHGBHMSA-N	-1	3	458.500	1.324	40	30		JDEBHM
COc1c([O-])ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1[N+](=O)[O-]	ZINC000408718477	570026079	/nfs/dbraw/zinc/02/60/79/570026079.db2.gz	PYLAOBHFZPCWJM-ZVHZXABRSA-N	-1	3	480.485	1.811	40	30		JDEBHM
CCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000009140562	521731036	/nfs/dbraw/zinc/73/10/36/521731036.db2.gz	VWZTUXCSKMFLCV-QOCHGBHMSA-N	-1	3	459.484	1.798	40	30		JDEBHM
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H]3OC(C)(C)O[C@H]23)cc1	ZINC000005052590	525622696	/nfs/dbraw/zinc/62/26/96/525622696.db2.gz	CFTSWYJTZCVVBQ-JNNRSPCRSA-N	-1	3	462.484	1.251	40	30		JDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccc(O)cc1[O-]	ZINC000016431505	527126496	/nfs/dbraw/zinc/12/64/96/527126496.db2.gz	HHJLNKWWBAOLAS-OPVMPGTRSA-N	-1	3	451.435	1.009	40	30		JDEBHM
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c([O-])c2O)cc1)N1CCOCC1	ZINC000003259044	527277871	/nfs/dbraw/zinc/27/78/71/527277871.db2.gz	UDZPPIOKMXQGHW-YBFXNURJSA-N	-1	3	452.514	1.145	40	30		JDEBHM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1=O	ZINC000100260650	569756512	/nfs/dbraw/zinc/75/65/12/569756512.db2.gz	UAQFZGUDAVRHGD-CLCOLTQESA-N	-1	3	486.510	1.273	40	30		JDEBHM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1cc(F)c(=O)[n-]c1=O	ZINC000118927492	569863796	/nfs/dbraw/zinc/86/37/96/569863796.db2.gz	NWJWZAPAIDGAHR-IHYFZMOFSA-N	-1	3	472.513	1.687	40	30		JDEBHM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[n-]cc(F)c1=O	ZINC000118933728	569864057	/nfs/dbraw/zinc/86/40/57/569864057.db2.gz	XPZFBPSEAITFLP-IHYFZMOFSA-N	-1	3	472.513	1.687	40	30		JDEBHM
O=C1[N-]C(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc21	ZINC000226860177	570039097	/nfs/dbraw/zinc/03/90/97/570039097.db2.gz	CZDBFMGCIZMSPC-UHFFFAOYSA-N	-1	3	450.428	1.725	40	30		JDEBHM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1[O-]	ZINC000408957449	570085087	/nfs/dbraw/zinc/08/50/87/570085087.db2.gz	SZHZSYMBUKCQCK-NBBJKDIKSA-N	-1	3	484.509	1.913	40	30		JDEBHM
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H]3OC(C)(C)O[C@@H]23)cc1	ZINC000005052592	554485953	/nfs/dbraw/zinc/48/59/53/554485953.db2.gz	CFTSWYJTZCVVBQ-FVQSIRDASA-N	-1	3	462.484	1.251	40	30		JDEBHM
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H]3OC(C)(C)O[C@@H]23)cc1	ZINC000005052594	554486035	/nfs/dbraw/zinc/48/60/35/554486035.db2.gz	CFTSWYJTZCVVBQ-QBWPOKONSA-N	-1	3	462.484	1.251	40	30		JDEBHM
CC(C)C[C@@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	ZINC000011688557	555799156	/nfs/dbraw/zinc/79/91/56/555799156.db2.gz	CRCPLBFLOSEABN-YSSFQJQWSA-N	-1	3	456.543	1.415	40	30	in-vitro	JDEBHM
CCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000102983723	569830502	/nfs/dbraw/zinc/83/05/02/569830502.db2.gz	VWZTUXCSKMFLCV-ZBJSNUHESA-N	-1	3	459.484	1.798	40	30		JDEBHM
O=[N+]([O-])c1ccc([O-])c(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c1	ZINC000408718422	570026039	/nfs/dbraw/zinc/02/60/39/570026039.db2.gz	NPTQWPIFDZKLOH-OEAKJJBVSA-N	-1	3	450.459	1.802	40	30		JDEBHM
Cc1cc(C)nc(N=C([N-]C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]cn2)n1	ZINC000014729869	524576445	/nfs/dbraw/zinc/57/64/45/524576445.db2.gz	JUNQJEQQZBJFMN-HNNXBMFYSA-N	-1	3	460.498	1.628	40	30		JDEBHM
O=C1[N-]C(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc21	ZINC000226860166	570039102	/nfs/dbraw/zinc/03/91/02/570039102.db2.gz	CTXXETZLCVHCAA-UHFFFAOYSA-N	-1	3	495.425	1.633	40	30		JDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccc(O)cc1[O-]	ZINC000254381216	570105654	/nfs/dbraw/zinc/10/56/54/570105654.db2.gz	HHJLNKWWBAOLAS-UHFFFAOYSA-N	-1	3	451.435	1.009	40	30		JDEBHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	ZINC000003786507	194361683	/nfs/dbraw/zinc/36/16/83/194361683.db2.gz	CRCPLBFLOSEABN-BEVDRBHNSA-N	-1	3	456.543	1.415	40	30	in-vitro	JDEBHM
O=c1[n-]cnc2c1nc(N=NCc1c3ccccc3cc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000016525769	527445982	/nfs/dbraw/zinc/44/59/82/527445982.db2.gz	XRJOUEJMOCCOMC-JASSPIKSSA-N	-1	3	486.488	1.484	40	30		JDEBHM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1[O-]	ZINC000408957443	570085108	/nfs/dbraw/zinc/08/51/08/570085108.db2.gz	SZHZSYMBUKCQCK-DEHLXGDFSA-N	-1	3	484.509	1.913	40	30		JDEBHM
CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000059392131	195398515	/nfs/dbraw/zinc/39/85/15/195398515.db2.gz	DTTQUGOEBNZNCE-FYJGNVAPSA-N	-1	3	474.478	1.003	40	30		JDEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610396	518647671	/nfs/dbraw/zinc/64/76/71/518647671.db2.gz	WNXNTIZSQQFKGZ-MRXNPFEDSA-N	-1	3	450.499	1.569	40	30		JDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccc(O)cc1[O-]	ZINC000016431508	527125984	/nfs/dbraw/zinc/12/59/84/527125984.db2.gz	HHJLNKWWBAOLAS-PGGKNCGUSA-N	-1	3	451.435	1.009	40	30		JDEBHM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1[O-]	ZINC000408957445	570085090	/nfs/dbraw/zinc/08/50/90/570085090.db2.gz	SZHZSYMBUKCQCK-GZNYDSFXSA-N	-1	3	484.509	1.913	40	30		JDEBHM
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H]3OC(C)(C)O[C@H]23)cc1	ZINC000005052591	525623564	/nfs/dbraw/zinc/62/35/64/525623564.db2.gz	CFTSWYJTZCVVBQ-NQUFMGSDSA-N	-1	3	462.484	1.251	40	30		JDEBHM
[O-]c1cc(O)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Br	ZINC000013475939	555402920	/nfs/dbraw/zinc/40/29/20/555402920.db2.gz	GRIGZOFURNAVSC-RGVLZGJSSA-N	-1	3	480.323	1.165	40	30		JDEBHM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1cc(F)c(=O)[n-]c1=O	ZINC000017104914	556216942	/nfs/dbraw/zinc/21/69/42/556216942.db2.gz	NWJWZAPAIDGAHR-RMVRANANSA-N	-1	3	472.513	1.687	40	30		JDEBHM
COc1c(OC(C)=O)ccc(CN=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000408720706	570026522	/nfs/dbraw/zinc/02/65/22/570026522.db2.gz	CQFHZXIDEKQVTC-YVNNLAQVSA-N	-1	3	493.440	1.892	40	30		JDEBHM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1[O-]	ZINC000408957447	570085153	/nfs/dbraw/zinc/08/51/53/570085153.db2.gz	SZHZSYMBUKCQCK-HNSFORISSA-N	-1	3	484.509	1.913	40	30		JDEBHM