smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nnnn1/N=C\c1cc(I)cc(I)c1O	ZINC000008856683	554752760	/nfs/dbraw/zinc/75/27/60/554752760.db2.gz	ZPMUNXWASIAWLZ-BASWHVEKSA-N	0	1	455.985	1.052	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370519	569773500	/nfs/dbraw/zinc/77/35/00/569773500.db2.gz	JKQQHSVDSOCHNW-ZQTIHHSBSA-N	0	1	494.508	1.283	40	30		JDEBMN
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319187	569793321	/nfs/dbraw/zinc/79/33/21/569793321.db2.gz	BUHAREWGAOQDTJ-VCASGEJDSA-N	0	1	469.585	1.544	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414132	521777662	/nfs/dbraw/zinc/77/76/62/521777662.db2.gz	GDXALNBSKWHAAB-BIXBROTJSA-N	0	1	463.498	1.267	40	30		JDEBMN
CCOCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000012559274	556049594	/nfs/dbraw/zinc/04/95/94/556049594.db2.gz	PUDOUTLDEOGKRM-KEBDBYFISA-N	0	1	465.308	1.677	40	30		JDEBMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000101317805	569793072	/nfs/dbraw/zinc/79/30/72/569793072.db2.gz	CVKAHMMUAXDJTK-AAGTZJIKSA-N	0	1	461.306	1.806	40	30		JDEBMN
CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1	ZINC000104277303	569844595	/nfs/dbraw/zinc/84/45/95/569844595.db2.gz	BHIGAJQJWPZXJF-KOUDQNEZSA-N	0	1	498.514	1.149	40	30		JDEBMN
C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376433	569879961	/nfs/dbraw/zinc/87/99/61/569879961.db2.gz	YQJUXTGBQNAGHT-ASHZAFPQSA-N	0	1	490.560	1.770	40	30		JDEBMN
C=CCN1C(=O)[N-]C(=O)[C@@](Cc2ccc(OC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376433	569879962	/nfs/dbraw/zinc/87/99/62/569879962.db2.gz	YQJUXTGBQNAGHT-ASHZAFPQSA-N	0	1	490.560	1.770	40	30		JDEBMN
C=CCN1C(=O)[N-]C(=O)[C@@](Cc2ccc(OC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376433	569879963	/nfs/dbraw/zinc/87/99/63/569879963.db2.gz	YQJUXTGBQNAGHT-ASHZAFPQSA-N	0	1	490.560	1.770	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414134	521780221	/nfs/dbraw/zinc/78/02/21/521780221.db2.gz	JKQQHSVDSOCHNW-XMQIJXBMSA-N	0	1	494.508	1.283	40	30		JDEBMN
Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC([O-])=CSc2nnnn2-c2ccccc2)n1	ZINC000014729884	524577421	/nfs/dbraw/zinc/57/74/21/524577421.db2.gz	VGVFOXFGJHPHIW-UHFFFAOYSA-N	0	1	477.558	1.711	40	30		JDEBMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000101317807	569793076	/nfs/dbraw/zinc/79/30/76/569793076.db2.gz	CVKAHMMUAXDJTK-LWPKIGSASA-N	0	1	461.306	1.806	40	30		JDEBMN
COCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306665	130057295	/nfs/dbraw/zinc/05/72/95/130057295.db2.gz	MYZGDMNAEAFMGC-KEBDBYFISA-N	0	1	465.308	1.297	40	30		JDEBMN
NC(N)=NS(=O)(=O)c1ccc(NN=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000005385074	527124448	/nfs/dbraw/zinc/12/44/48/527124448.db2.gz	UQROFOVIROCKPX-UHFFFAOYSA-N	0	1	477.506	1.412	40	30		JDEBMN
CC(CO)(CO)/N=C/c1cc(I)cc(I)c1O	ZINC000018036324	556278311	/nfs/dbraw/zinc/27/83/11/556278311.db2.gz	BLROBJDNWBFFTJ-LNKIKWGQSA-N	0	1	461.037	1.764	40	30	in-vitro	JDEBMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000101317812	569793085	/nfs/dbraw/zinc/79/30/85/569793085.db2.gz	CVKAHMMUAXDJTK-OXLCNLPBSA-N	0	1	461.306	1.806	40	30		JDEBMN
CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1	ZINC000104277309	569844578	/nfs/dbraw/zinc/84/45/78/569844578.db2.gz	BHIGAJQJWPZXJF-PKYJIOOMSA-N	0	1	498.514	1.149	40	30		JDEBMN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H]([NH3+])CCC(=O)[O-]	ZINC000118913908	569862899	/nfs/dbraw/zinc/86/28/99/569862899.db2.gz	PMBTXCFVSKWSHR-HQSOFLCSSA-N	0	1	491.581	1.525	40	30		JDEBMN
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Br	ZINC000409210739	570169510	/nfs/dbraw/zinc/16/95/10/570169510.db2.gz	GPMBUODHVLUVRH-NDENLUEZSA-N	0	1	493.322	1.662	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414131	521782566	/nfs/dbraw/zinc/78/25/66/521782566.db2.gz	JVOPHGXSSLOAMQ-YTIGJDNKSA-N	0	1	463.498	1.267	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370517	569773491	/nfs/dbraw/zinc/77/34/91/569773491.db2.gz	GDXALNBSKWHAAB-MHBHXDGASA-N	0	1	463.498	1.267	40	30		JDEBMN
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319184	569793256	/nfs/dbraw/zinc/79/32/56/569793256.db2.gz	BUHAREWGAOQDTJ-ABUFQMGBSA-N	0	1	469.585	1.544	40	30		JDEBMN
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000103296014	569834329	/nfs/dbraw/zinc/83/43/29/569834329.db2.gz	KHNQXYZAXDZJCK-BKUYFWCQSA-N	0	1	474.478	1.003	40	30		JDEBMN
C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376353	569879950	/nfs/dbraw/zinc/87/99/50/569879950.db2.gz	YQJUXTGBQNAGHT-VKIDHGPPSA-N	0	1	490.560	1.770	40	30		JDEBMN
C=CCN1C(=O)[N-]C(=O)[C@](Cc2ccc(OC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376353	569879951	/nfs/dbraw/zinc/87/99/51/569879951.db2.gz	YQJUXTGBQNAGHT-VKIDHGPPSA-N	0	1	490.560	1.770	40	30		JDEBMN
C=CCN1C(=O)[N-]C(=O)[C@](Cc2ccc(OC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376353	569879952	/nfs/dbraw/zinc/87/99/52/569879952.db2.gz	YQJUXTGBQNAGHT-VKIDHGPPSA-N	0	1	490.560	1.770	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414130	521777923	/nfs/dbraw/zinc/77/79/23/521777923.db2.gz	JVOPHGXSSLOAMQ-BIXBROTJSA-N	0	1	463.498	1.267	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414133	521781757	/nfs/dbraw/zinc/78/17/57/521781757.db2.gz	GDXALNBSKWHAAB-YTIGJDNKSA-N	0	1	463.498	1.267	40	30		JDEBMN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1	ZINC000009139129	527340033	/nfs/dbraw/zinc/34/00/33/527340033.db2.gz	DKTUDXDJCSXSRE-CJLVFECKSA-N	0	1	475.527	1.898	40	30		JDEBMN
O=c1[nH]cnc2c1nc(NN=Cc1c3ccccc3cc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000016525769	527445977	/nfs/dbraw/zinc/44/59/77/527445977.db2.gz	XRJOUEJMOCCOMC-JASSPIKSSA-N	0	1	486.488	1.484	40	30		JDEBMN
CCOCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012559270	556049741	/nfs/dbraw/zinc/04/97/41/556049741.db2.gz	JFKQXBNDGNHSQZ-SRZZPIQSSA-N	0	1	479.335	1.687	40	30		JDEBMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370515	569773488	/nfs/dbraw/zinc/77/34/88/569773488.db2.gz	JVOPHGXSSLOAMQ-MHBHXDGASA-N	0	1	463.498	1.267	40	30		JDEBMN
CCOc1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc([N+](=O)[O-])c1O	ZINC000059392131	195398509	/nfs/dbraw/zinc/39/85/09/195398509.db2.gz	DTTQUGOEBNZNCE-FYJGNVAPSA-N	0	1	474.478	1.003	40	30		JDEBMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000009278476	527120662	/nfs/dbraw/zinc/12/06/62/527120662.db2.gz	GAHUKWIREKSEIG-AUEPDCJTSA-N	0	1	454.874	1.993	40	30		JDEBMN
COc1c(I)cc(I)cc1CN=Nc1nn[nH]n1	ZINC000006905776	554561484	/nfs/dbraw/zinc/56/14/84/554561484.db2.gz	QYZDAOHUFSJMDS-UUILKARUSA-N	0	1	470.012	1.864	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370518	569773486	/nfs/dbraw/zinc/77/34/86/569773486.db2.gz	JKQQHSVDSOCHNW-LDJYGULRSA-N	0	1	494.508	1.283	40	30		JDEBMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000101317810	569793102	/nfs/dbraw/zinc/79/31/02/569793102.db2.gz	CVKAHMMUAXDJTK-DRYFDLRVSA-N	0	1	461.306	1.806	40	30		JDEBMN
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319192	569793250	/nfs/dbraw/zinc/79/32/50/569793250.db2.gz	BUHAREWGAOQDTJ-PAMSCFNVSA-N	0	1	469.585	1.544	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414135	521782395	/nfs/dbraw/zinc/78/23/95/521782395.db2.gz	JKQQHSVDSOCHNW-LHSRNITLSA-N	0	1	494.508	1.283	40	30		JDEBMN
CN(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1	ZINC000059523032	569606605	/nfs/dbraw/zinc/60/66/05/569606605.db2.gz	OEWONRKEKICFKL-CJLVFECKSA-N	0	1	476.559	1.405	40	30		JDEBMN
CC(=O)N[C@H](CCCNC(=[NH2+])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)[O-]	ZINC000098044059	569749794	/nfs/dbraw/zinc/74/97/94/569749794.db2.gz	DFRJUCRLHBFCFW-QGZVFWFLSA-N	0	1	482.603	1.678	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370514	569773498	/nfs/dbraw/zinc/77/34/98/569773498.db2.gz	JVOPHGXSSLOAMQ-VXHGTMSESA-N	0	1	463.498	1.267	40	30		JDEBMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370516	569773524	/nfs/dbraw/zinc/77/35/24/569773524.db2.gz	GDXALNBSKWHAAB-VXHGTMSESA-N	0	1	463.498	1.267	40	30		JDEBMN
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319190	569793302	/nfs/dbraw/zinc/79/33/02/569793302.db2.gz	BUHAREWGAOQDTJ-XTPAXOCXSA-N	0	1	469.585	1.544	40	30		JDEBMN