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@H](c1ccccc1Cl)[NH+]1CCN(C(=O)NCCc2cscn2)CC1 ZINC000159510178 565208297 /nfs/dbraw/zinc/20/82/97/565208297.db2.gz ZWUJNYXCVXEEHI-CQSZACIVSA-N 1 2 378.929 3.427 10 70 GGIELO NC(=O)CC[N@H+](Cc1nc2ccc(Br)cc2[nH]1)Cc1ccccc1 ZINC000160338010 565241456 /nfs/dbraw/zinc/24/14/56/565241456.db2.gz QKXWUZKYRKLNJW-UHFFFAOYSA-N 1 2 387.281 3.203 10 70 GGIELO NC(=O)CC[N@@H+](Cc1nc2ccc(Br)cc2[nH]1)Cc1ccccc1 ZINC000160338010 565241459 /nfs/dbraw/zinc/24/14/59/565241459.db2.gz QKXWUZKYRKLNJW-UHFFFAOYSA-N 1 2 387.281 3.203 10 70 GGIELO C[C@H](C(=O)Nc1ccccc1Br)[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160651555 565254702 /nfs/dbraw/zinc/25/47/02/565254702.db2.gz UTYWCYDGXQAMAS-HBUWYVDXSA-N 1 2 381.314 3.403 10 70 GGIELO C[C@H](C(=O)Nc1ccccc1Br)[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160651555 565254706 /nfs/dbraw/zinc/25/47/06/565254706.db2.gz UTYWCYDGXQAMAS-HBUWYVDXSA-N 1 2 381.314 3.403 10 70 GGIELO CCC[N@H+](Cc1c(Cl)n(C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000161112078 565273828 /nfs/dbraw/zinc/27/38/28/565273828.db2.gz FYFPURHHRUVBSO-HNNXBMFYSA-N 1 2 381.929 3.140 10 70 GGIELO CCC[N@@H+](Cc1c(Cl)n(C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000161112078 565273831 /nfs/dbraw/zinc/27/38/31/565273831.db2.gz FYFPURHHRUVBSO-HNNXBMFYSA-N 1 2 381.929 3.140 10 70 GGIELO C[C@@H](c1ccccc1Cl)[NH+]1CCN(C(=O)NCCc2cscn2)CC1 ZINC000159510021 565207704 /nfs/dbraw/zinc/20/77/04/565207704.db2.gz ZWUJNYXCVXEEHI-AWEZNQCLSA-N 1 2 378.929 3.427 10 70 GGIELO C[N@H+](CCc1ccc(F)cc1)[C@@H](C(N)=O)c1ccc(Br)cc1F ZINC000159561592 565210116 /nfs/dbraw/zinc/21/01/16/565210116.db2.gz MKUPNDUOBFPMMK-MRXNPFEDSA-N 1 2 383.236 3.428 10 70 GGIELO C[N@@H+](CCc1ccc(F)cc1)[C@@H](C(N)=O)c1ccc(Br)cc1F ZINC000159561592 565210122 /nfs/dbraw/zinc/21/01/22/565210122.db2.gz MKUPNDUOBFPMMK-MRXNPFEDSA-N 1 2 383.236 3.428 10 70 GGIELO Brc1ccccc1-c1nnc(CSCC[NH+]2CCOCC2)o1 ZINC000160005171 565227421 /nfs/dbraw/zinc/22/74/21/565227421.db2.gz ATSDNCBABJHSKO-UHFFFAOYSA-N 1 2 384.299 3.065 10 70 GGIELO Cc1cc(C)c(Br)c(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)c1 ZINC000160240863 565237870 /nfs/dbraw/zinc/23/78/70/565237870.db2.gz KQGXAATXOMZSEF-INIZCTEOSA-N 1 2 395.341 3.393 10 70 GGIELO CC(C)(C)CNC(=O)C(C)(C)[NH2+]Cc1nc2ccc(Br)cc2[nH]1 ZINC000161349522 565282156 /nfs/dbraw/zinc/28/21/56/565282156.db2.gz IVRBRXOHDIGLJM-UHFFFAOYSA-N 1 2 381.318 3.356 10 70 GGIELO CCCn1c(C)nnc1CN1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000161401850 565284551 /nfs/dbraw/zinc/28/45/51/565284551.db2.gz KVFOHDRQPIRJRG-UHFFFAOYSA-N 1 2 392.345 3.077 10 70 GGIELO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)c1ccc(Cl)c(Cl)c1O ZINC000159444259 565206836 /nfs/dbraw/zinc/20/68/36/565206836.db2.gz RADDWGQWYIBOSO-CABCVRRESA-N 1 2 387.307 3.197 10 70 GGIELO C[N@H+](CCc1ccc(F)cc1)[C@H](C(N)=O)c1ccc(Br)cc1F ZINC000159561460 565210019 /nfs/dbraw/zinc/21/00/19/565210019.db2.gz MKUPNDUOBFPMMK-INIZCTEOSA-N 1 2 383.236 3.428 10 70 GGIELO C[N@@H+](CCc1ccc(F)cc1)[C@H](C(N)=O)c1ccc(Br)cc1F ZINC000159561460 565210023 /nfs/dbraw/zinc/21/00/23/565210023.db2.gz MKUPNDUOBFPMMK-INIZCTEOSA-N 1 2 383.236 3.428 10 70 GGIELO O=C(NCCn1cc[nH+]c1)NCc1ccc(Br)cc1C(F)(F)F ZINC000160744011 565257659 /nfs/dbraw/zinc/25/76/59/565257659.db2.gz GCMMQXLZDHBSLM-UHFFFAOYSA-N 1 2 391.191 3.164 10 70 GGIELO Brc1ccc2nc(C[NH+]3CCC(OC[C@H]4CCOC4)CC3)[nH]c2c1 ZINC000161206808 565276167 /nfs/dbraw/zinc/27/61/67/565276167.db2.gz OAVRBAYRNCJBFK-ZDUSSCGKSA-N 1 2 394.313 3.343 10 70 GGIELO O=C(NC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1)c1ccc(Cl)c(Cl)c1O ZINC000159444407 565206410 /nfs/dbraw/zinc/20/64/10/565206410.db2.gz RADDWGQWYIBOSO-GJZGRUSLSA-N 1 2 387.307 3.197 10 70 GGIELO O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)c1ccc(Cl)c(Cl)c1O ZINC000159444545 565207078 /nfs/dbraw/zinc/20/70/78/565207078.db2.gz RADDWGQWYIBOSO-HUUCEWRRSA-N 1 2 387.307 3.197 10 70 GGIELO Cc1cc(C)c(Br)c(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)c1 ZINC000160240743 565237330 /nfs/dbraw/zinc/23/73/30/565237330.db2.gz KQGXAATXOMZSEF-MRXNPFEDSA-N 1 2 395.341 3.393 10 70 GGIELO Cn1ccc(NC(=O)N2CC[NH+](CCc3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000160750945 565257739 /nfs/dbraw/zinc/25/77/39/565257739.db2.gz ALBLLGXRAXGWKC-UHFFFAOYSA-N 1 2 382.295 3.119 10 70 GGIELO Brc1ccc2nc(C[NH+]3CCC(OC[C@@H]4CCOC4)CC3)[nH]c2c1 ZINC000161206700 565276462 /nfs/dbraw/zinc/27/64/62/565276462.db2.gz OAVRBAYRNCJBFK-CYBMUJFWSA-N 1 2 394.313 3.343 10 70 GGIELO CC(C)S(=O)(=O)CCC[N@@H+]1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161181169 565276618 /nfs/dbraw/zinc/27/66/18/565276618.db2.gz FOFQJGQBBIEJAZ-JKSUJKDBSA-N 1 2 379.444 3.026 10 70 GGIELO CC(C)S(=O)(=O)CCC[N@H+]1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161181169 565276622 /nfs/dbraw/zinc/27/66/22/565276622.db2.gz FOFQJGQBBIEJAZ-JKSUJKDBSA-N 1 2 379.444 3.026 10 70 GGIELO O=C(NCc1ccnc(-n2cc[nH+]c2)c1)c1cc2c(cccc2Br)[nH]1 ZINC000161459427 565285050 /nfs/dbraw/zinc/28/50/50/565285050.db2.gz RLBUWISEZLSHII-UHFFFAOYSA-N 1 2 396.248 3.441 10 70 GGIELO Cc1cc[nH+]c(N2CCN(Cc3nc4cc(Br)ccc4[nH]3)CC2)c1 ZINC000160295541 565240397 /nfs/dbraw/zinc/24/03/97/565240397.db2.gz LLDRNMVOXCSUAC-UHFFFAOYSA-N 1 2 386.297 3.351 10 70 GGIELO CC[NH+](CC)[C@H](CNC(=O)c1cc(S(C)(=O)=O)cs1)c1ccsc1 ZINC000160363041 565241683 /nfs/dbraw/zinc/24/16/83/565241683.db2.gz JGSYLVXMUQYNFK-CQSZACIVSA-N 1 2 386.564 3.026 10 70 GGIELO CN(Cc1nc2cc(Br)ccc2[nH]1)CC(C)(C)C[NH+]1CCOCC1 ZINC000160991456 565267995 /nfs/dbraw/zinc/26/79/95/565267995.db2.gz CDGOUNAMKQMZAE-UHFFFAOYSA-N 1 2 395.345 3.116 10 70 GGIELO C[N@H+](Cc1nc2cc(Br)ccc2[nH]1)CC(C)(C)CN1CCOCC1 ZINC000160991456 565267999 /nfs/dbraw/zinc/26/79/99/565267999.db2.gz CDGOUNAMKQMZAE-UHFFFAOYSA-N 1 2 395.345 3.116 10 70 GGIELO C[N@@H+](Cc1nc2cc(Br)ccc2[nH]1)CC(C)(C)CN1CCOCC1 ZINC000160991456 565268001 /nfs/dbraw/zinc/26/80/01/565268001.db2.gz CDGOUNAMKQMZAE-UHFFFAOYSA-N 1 2 395.345 3.116 10 70 GGIELO Brc1ccc2[nH]c(CN3CC[NH+](Cc4cccnc4)CC3)nc2c1 ZINC000161162949 565275275 /nfs/dbraw/zinc/27/52/75/565275275.db2.gz WLAHBIACAUYXEJ-UHFFFAOYSA-N 1 2 386.297 3.038 10 70 GGIELO Brc1ccc2nc(CN3CC[NH+](Cc4cccnc4)CC3)[nH]c2c1 ZINC000161162949 565275279 /nfs/dbraw/zinc/27/52/79/565275279.db2.gz WLAHBIACAUYXEJ-UHFFFAOYSA-N 1 2 386.297 3.038 10 70 GGIELO O=C(Nc1ccc(Br)c(Cl)c1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000161355693 565283159 /nfs/dbraw/zinc/28/31/59/565283159.db2.gz ZHRJROJJMBDAFW-GFCCVEGCSA-N 1 2 388.693 3.041 10 70 GGIELO O=C(NC1CCN(c2cccc[nH+]2)CC1)[C@@H](O)c1cc(Cl)cc(Cl)c1 ZINC000159529475 565208766 /nfs/dbraw/zinc/20/87/66/565208766.db2.gz FORCSZZIQFOXIQ-KRWDZBQOSA-N 1 2 380.275 3.207 10 70 GGIELO COCCCOC1CC[NH+](Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000159802433 565219399 /nfs/dbraw/zinc/21/93/99/565219399.db2.gz UZRZKGDKEGMZGJ-UHFFFAOYSA-N 1 2 382.302 3.343 10 70 GGIELO O=C(NCc1cn2cc(Cl)ccc2[nH+]1)N1CCO[C@@H](c2ccsc2)C1 ZINC000159867337 565221310 /nfs/dbraw/zinc/22/13/10/565221310.db2.gz FNEAOOMKTPWPBZ-OAHLLOKOSA-N 1 2 376.869 3.332 10 70 GGIELO Cc1nc(C)c(C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)s1 ZINC000159413162 565205959 /nfs/dbraw/zinc/20/59/59/565205959.db2.gz SYPNQELSNXTUMF-UHFFFAOYSA-N 1 2 379.913 3.137 10 70 GGIELO O=C(NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1)c1ccc(Cl)c(Cl)c1O ZINC000159444683 565207109 /nfs/dbraw/zinc/20/71/09/565207109.db2.gz RADDWGQWYIBOSO-LSDHHAIUSA-N 1 2 387.307 3.197 10 70 GGIELO CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2c(Cl)cc(F)cc2Br)C1 ZINC000160095051 565230510 /nfs/dbraw/zinc/23/05/10/565230510.db2.gz AYRVTWVJZVJWCZ-SNVBAGLBSA-N 1 2 399.713 3.004 10 70 GGIELO O=C1CCCCN1C1CC[NH+](Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000160273897 565238645 /nfs/dbraw/zinc/23/86/45/565238645.db2.gz KQWBPSPWOKXYMS-UHFFFAOYSA-N 1 2 391.313 3.302 10 70 GGIELO O=C1CCCCN1C1CC[NH+](Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000160273897 565238649 /nfs/dbraw/zinc/23/86/49/565238649.db2.gz KQWBPSPWOKXYMS-UHFFFAOYSA-N 1 2 391.313 3.302 10 70 GGIELO CC[NH+](CC)[C@@H](CNC(=O)c1cc(S(C)(=O)=O)cs1)c1ccsc1 ZINC000160362908 565241348 /nfs/dbraw/zinc/24/13/48/565241348.db2.gz JGSYLVXMUQYNFK-AWEZNQCLSA-N 1 2 386.564 3.026 10 70 GGIELO COc1ccc(Br)c(CC(=O)NCc2[nH+]ccn2CC(C)C)c1 ZINC000160664938 565255108 /nfs/dbraw/zinc/25/51/08/565255108.db2.gz NOKFMFVQOBIPIG-UHFFFAOYSA-N 1 2 380.286 3.169 10 70 GGIELO Brc1ccc2[nH]c(CN3CC[NH+](Cc4ccncc4)CC3)nc2c1 ZINC000161154095 565274673 /nfs/dbraw/zinc/27/46/73/565274673.db2.gz AYTIAKCIRMFHSV-UHFFFAOYSA-N 1 2 386.297 3.038 10 70 GGIELO Brc1ccc2nc(CN3CC[NH+](Cc4ccncc4)CC3)[nH]c2c1 ZINC000161154095 565274677 /nfs/dbraw/zinc/27/46/77/565274677.db2.gz AYTIAKCIRMFHSV-UHFFFAOYSA-N 1 2 386.297 3.038 10 70 GGIELO CC(C)S(=O)(=O)CCC[N@@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161181040 565276710 /nfs/dbraw/zinc/27/67/10/565276710.db2.gz FOFQJGQBBIEJAZ-HZPDHXFCSA-N 1 2 379.444 3.026 10 70 GGIELO CC(C)S(=O)(=O)CCC[N@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161181040 565276713 /nfs/dbraw/zinc/27/67/13/565276713.db2.gz FOFQJGQBBIEJAZ-HZPDHXFCSA-N 1 2 379.444 3.026 10 70 GGIELO CCn1cnnc1C1CC[NH+](Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000159501876 565207860 /nfs/dbraw/zinc/20/78/60/565207860.db2.gz HXXPSMNZDUHBQV-UHFFFAOYSA-N 1 2 389.301 3.316 10 70 GGIELO CCn1cnnc1C1CC[NH+](Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000159501876 565207863 /nfs/dbraw/zinc/20/78/63/565207863.db2.gz HXXPSMNZDUHBQV-UHFFFAOYSA-N 1 2 389.301 3.316 10 70 GGIELO O=C(NC1CCN(c2cccc[nH+]2)CC1)[C@H](O)c1cc(Cl)cc(Cl)c1 ZINC000159529366 565208832 /nfs/dbraw/zinc/20/88/32/565208832.db2.gz FORCSZZIQFOXIQ-QGZVFWFLSA-N 1 2 380.275 3.207 10 70 GGIELO O=C(NCc1cn2cc(Cl)ccc2[nH+]1)N1CCO[C@H](c2ccsc2)C1 ZINC000159867216 565221651 /nfs/dbraw/zinc/22/16/51/565221651.db2.gz FNEAOOMKTPWPBZ-HNNXBMFYSA-N 1 2 376.869 3.332 10 70 GGIELO CC[N@@H+]1CCC[C@H](NS(=O)(=O)c2c(Cl)cc(F)cc2Br)C1 ZINC000160094908 565230364 /nfs/dbraw/zinc/23/03/64/565230364.db2.gz AYRVTWVJZVJWCZ-JTQLQIEISA-N 1 2 399.713 3.004 10 70 GGIELO CCC[N@H+](Cc1c(Cl)n(C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000161111923 565274075 /nfs/dbraw/zinc/27/40/75/565274075.db2.gz FYFPURHHRUVBSO-OAHLLOKOSA-N 1 2 381.929 3.140 10 70 GGIELO CCC[N@@H+](Cc1c(Cl)n(C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000161111923 565274079 /nfs/dbraw/zinc/27/40/79/565274079.db2.gz FYFPURHHRUVBSO-OAHLLOKOSA-N 1 2 381.929 3.140 10 70 GGIELO OC1(C(F)(F)F)CC[NH+](Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000161181139 565276838 /nfs/dbraw/zinc/27/68/38/565276838.db2.gz OBOUWIQXSRCXLM-UHFFFAOYSA-N 1 2 378.192 3.215 10 70 GGIELO O=C(Nc1ccc(Br)c(Cl)c1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000161355571 565283198 /nfs/dbraw/zinc/28/31/98/565283198.db2.gz ZHRJROJJMBDAFW-LBPRGKRZSA-N 1 2 388.693 3.041 10 70 GGIELO