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]1CC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000013834515 563012070 /nfs/dbraw/zinc/01/20/70/563012070.db2.gz CYMDODRBHNOOOT-GLDPYIMESA-N 2 1 434.584 4.480 1 0 IIAFMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000028475388 563055726 /nfs/dbraw/zinc/05/57/26/563055726.db2.gz KECQCXBFPDGSOO-NRFANRHFSA-N 2 1 449.517 4.040 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2c[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095575444 563185718 /nfs/dbraw/zinc/18/57/18/563185718.db2.gz UHRDDHPBSKWWGI-DEOSSOPVSA-N 2 1 446.639 4.261 1 0 IIAFMP CN(c1ccccc1)c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCC[N@@H+](C)CC3)CC2)cc1 ZINC000011913380 562979753 /nfs/dbraw/zinc/97/97/53/562979753.db2.gz FNXCZOSXGTZKRR-AREMUKBSSA-N 2 1 446.639 4.221 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(SC)cc1 ZINC000029129271 563075414 /nfs/dbraw/zinc/07/54/14/563075414.db2.gz DGRXLTADUFHHBN-UHFFFAOYSA-N 2 1 425.598 4.231 1 0 IIAFMP O=C(Cc1cccc(Cl)c1)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045321781 563130316 /nfs/dbraw/zinc/13/03/16/563130316.db2.gz CFIOKEDHDZOKDR-NRFANRHFSA-N 2 1 446.982 4.304 1 0 IIAFMP O=C(Cc1cccc(Cl)c1)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045321781 563130317 /nfs/dbraw/zinc/13/03/17/563130317.db2.gz CFIOKEDHDZOKDR-NRFANRHFSA-N 2 1 446.982 4.304 1 0 IIAFMP Cc1ccccc1C[NH+]1CCC([NH+]2C[C@@H]3CC(n4c5ccccc5[nH]c4=O)C[C@H]3C2)CC1 ZINC000095596227 563191441 /nfs/dbraw/zinc/19/14/41/563191441.db2.gz QRRQQYRPTIHQKL-VXKWHMMOSA-N 2 1 430.596 4.186 1 0 IIAFMP OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1 ZINC000013802572 563007995 /nfs/dbraw/zinc/00/79/95/563007995.db2.gz ZLFLXBCKFALASU-MHZLTWQESA-N 2 1 443.595 4.074 1 0 IIAFMP CCOc1c(Br)cc(OC)cc1C[NH2+]CCCNc1[nH]c2ccccc2[nH+]1 ZINC000028365196 563053596 /nfs/dbraw/zinc/05/35/96/563053596.db2.gz IJQKHAWQHJYRRF-UHFFFAOYSA-N 2 1 433.350 4.325 1 0 IIAFMP C[C@H]1C[NH+](CCCn2c3ccccc3c3ccc(C(=O)CCC[NH+](C)C)cc32)C[C@H](C)N1 ZINC000045168314 563122561 /nfs/dbraw/zinc/12/25/61/563122561.db2.gz RUPOZJBDSZREHC-SFTDATJTSA-N 2 1 434.628 4.391 1 0 IIAFMP CCc1[nH+]c2ccc(C(=O)N(C)CC[NH+](C)C)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061907963 563148884 /nfs/dbraw/zinc/14/88/84/563148884.db2.gz GJVWIVLQXMOHGK-UHFFFAOYSA-N 2 1 449.624 4.381 3 0 IIAFMP Cc1ccccc1C[NH+]1CCC([NH+]2C[C@H]3CC(n4c5ccccc5[nH]c4=O)C[C@@H]3C2)CC1 ZINC000095596226 563191437 /nfs/dbraw/zinc/19/14/37/563191437.db2.gz QRRQQYRPTIHQKL-FGZHOGPDSA-N 2 1 430.596 4.186 1 0 IIAFMP C[NH+](C)CCNc1nc(NC2CCCCCC2)[nH+]c(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038892 563071808 /nfs/dbraw/zinc/07/18/08/563071808.db2.gz SLNSJYYTYZZEFE-UHFFFAOYSA-N 2 1 427.641 4.361 1 0 IIAFMP C[NH+]1CCC([NH2+]Cc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1 ZINC000045229558 563126012 /nfs/dbraw/zinc/12/60/12/563126012.db2.gz VAQFCHIVCFTIMH-UHFFFAOYSA-N 2 1 449.620 4.016 1 0 IIAFMP c1[nH]c2cnccc2c1C[NH+]1CCC2(CC1)C[N@@H+](CC1CCOCC1)Cc1ccccc1O2 ZINC000045323230 563130625 /nfs/dbraw/zinc/13/06/25/563130625.db2.gz AQUCOIQMWNBJFT-UHFFFAOYSA-N 2 1 446.595 4.219 1 0 IIAFMP O=C(c1cc2ccccc2o1)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000058583232 563145261 /nfs/dbraw/zinc/14/52/61/563145261.db2.gz QQFUXASKPHTHSX-FQEVSTJZSA-N 2 1 438.531 4.468 1 0 IIAFMP O=C(c1cc2ccccc2o1)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000058583232 563145262 /nfs/dbraw/zinc/14/52/62/563145262.db2.gz QQFUXASKPHTHSX-FQEVSTJZSA-N 2 1 438.531 4.468 1 0 IIAFMP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1 ZINC000013740724 563003147 /nfs/dbraw/zinc/00/31/47/563003147.db2.gz MMMVJJCCSPZNKF-UHFFFAOYSA-N 2 1 449.477 4.129 1 0 IIAFMP C[N@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1 ZINC000045188623 563123079 /nfs/dbraw/zinc/12/30/79/563123079.db2.gz YWKXMSNIQNOJPO-UHFFFAOYSA-N 2 1 434.515 4.279 1 0 IIAFMP C[N@@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1 ZINC000045188623 563123080 /nfs/dbraw/zinc/12/30/80/563123080.db2.gz YWKXMSNIQNOJPO-UHFFFAOYSA-N 2 1 434.515 4.279 1 0 IIAFMP Cc1cccc(C(=O)Nc2cc[nH+]c(N3CCC([N@H+](C)Cc4cccc(O)c4)CC3)c2)c1 ZINC000045190218 563123441 /nfs/dbraw/zinc/12/34/41/563123441.db2.gz PECONGKJKFKUKM-UHFFFAOYSA-N 2 1 430.552 4.449 1 0 IIAFMP Cc1cccc(C(=O)Nc2cc[nH+]c(N3CCC([N@@H+](C)Cc4cccc(O)c4)CC3)c2)c1 ZINC000045190218 563123443 /nfs/dbraw/zinc/12/34/43/563123443.db2.gz PECONGKJKFKUKM-UHFFFAOYSA-N 2 1 430.552 4.449 1 0 IIAFMP Fc1ccc2nc(-c3cccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)c3)[nH]c2c1 ZINC000045191971 563123715 /nfs/dbraw/zinc/12/37/15/563123715.db2.gz RHBOENSNEMRCLJ-UHFFFAOYSA-N 2 1 429.543 4.031 1 0 IIAFMP CCC[N@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574129 563185222 /nfs/dbraw/zinc/18/52/22/563185222.db2.gz ZJEOOWHLNQLCFZ-RUZDIDTESA-N 2 1 446.639 4.261 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574129 563185223 /nfs/dbraw/zinc/18/52/23/563185223.db2.gz ZJEOOWHLNQLCFZ-RUZDIDTESA-N 2 1 446.639 4.261 1 0 IIAFMP OCCn1c(C[NH2+]CCCNc2[nH]c3ccccc3[nH+]2)cc2c1cc(Cl)cc2Cl ZINC000001549757 562922838 /nfs/dbraw/zinc/92/28/38/562922838.db2.gz JCEOIIIPEPYSSD-UHFFFAOYSA-N 2 1 432.355 4.409 1 0 IIAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCN1c2ccccc2O[C@@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000013834513 563011963 /nfs/dbraw/zinc/01/19/63/563011963.db2.gz BRWFSWSBQBVMOE-GLDPYIMESA-N 2 1 434.584 4.480 1 0 IIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000045368361 563133249 /nfs/dbraw/zinc/13/32/49/563133249.db2.gz MDTYNDPHGHTQTJ-QHCPKHFHSA-N 2 1 444.623 4.332 1 0 IIAFMP C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112567 /nfs/dbraw/zinc/11/25/67/563112567.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 2 1 448.394 4.081 1 0 IIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112568 /nfs/dbraw/zinc/11/25/68/563112568.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 2 1 448.394 4.081 1 0 IIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112569 /nfs/dbraw/zinc/11/25/69/563112569.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 2 1 448.394 4.081 1 0 IIAFMP O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000013679976 563000899 /nfs/dbraw/zinc/00/08/99/563000899.db2.gz SXKJNRIJMAGHAV-AREMUKBSSA-N 2 1 431.624 4.137 1 0 IIAFMP CC[NH+](CC)CCC[C@@H]1CCCC[N@H+]1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029467420 563080381 /nfs/dbraw/zinc/08/03/81/563080381.db2.gz ZFVKZZQPKVTHKF-FQEVSTJZSA-N 2 1 449.599 4.289 1 0 IIAFMP [NH3+][C@@H]1CCN(CC[NH2+]Cc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1 ZINC000045187802 563122980 /nfs/dbraw/zinc/12/29/80/563122980.db2.gz RYIGIJLEJANSQB-HSZRJFAPSA-N 2 1 429.543 4.159 1 0 IIAFMP [NH3+][C@H]1CCN(CC[NH2+]Cc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1 ZINC000045187799 563122982 /nfs/dbraw/zinc/12/29/82/563122982.db2.gz RYIGIJLEJANSQB-QHCPKHFHSA-N 2 1 429.543 4.159 1 0 IIAFMP CCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324600 563130872 /nfs/dbraw/zinc/13/08/72/563130872.db2.gz FFWOCZDRJNMDMO-FQEVSTJZSA-N 2 1 442.563 4.121 1 0 IIAFMP CCOc1ccccc1C(=O)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324600 563130874 /nfs/dbraw/zinc/13/08/74/563130874.db2.gz FFWOCZDRJNMDMO-FQEVSTJZSA-N 2 1 442.563 4.121 1 0 IIAFMP CCOc1ccccc1C(=O)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324600 563130877 /nfs/dbraw/zinc/13/08/77/563130877.db2.gz FFWOCZDRJNMDMO-FQEVSTJZSA-N 2 1 442.563 4.121 1 0 IIAFMP O=C(c1c2c[nH+]ccc2n(-c2ccccc2)c1Cc1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000072180412 563166852 /nfs/dbraw/zinc/16/68/52/563166852.db2.gz CQCKANIIWHCLDP-UHFFFAOYSA-N 2 1 448.929 4.454 1 0 IIAFMP C[N@H+](Cc1ccccc1)C[C@@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794034 563007021 /nfs/dbraw/zinc/00/70/21/563007021.db2.gz FEUQZNJJBAXHIW-QFIPXVFZSA-N 2 1 428.584 4.135 1 0 IIAFMP C[NH+](Cc1ccccc1)C[C@@H]1CC[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794034 563007022 /nfs/dbraw/zinc/00/70/22/563007022.db2.gz FEUQZNJJBAXHIW-QFIPXVFZSA-N 2 1 428.584 4.135 1 0 IIAFMP C[NH+](Cc1ccccc1)C[C@@H]1CC[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794034 563007023 /nfs/dbraw/zinc/00/70/23/563007023.db2.gz FEUQZNJJBAXHIW-QFIPXVFZSA-N 2 1 428.584 4.135 1 0 IIAFMP CCCC[N@@H+](Cc1cn2c(cccc2N2CC[NH+](C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038239829 563097166 /nfs/dbraw/zinc/09/71/66/563097166.db2.gz SGMXLHJXSIULNM-QHCPKHFHSA-N 2 1 432.616 4.161 1 0 IIAFMP Cc1cccc2nc(-c3cccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)c3)[nH]c21 ZINC000045190161 563123430 /nfs/dbraw/zinc/12/34/30/563123430.db2.gz MEVILRZVFPPRAZ-UHFFFAOYSA-N 2 1 425.580 4.200 1 0 IIAFMP C[NH+]1CCC([NH2+]Cc2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2)CC1 ZINC000045334930 563131169 /nfs/dbraw/zinc/13/11/69/563131169.db2.gz SISFAEMTKGVYHB-UHFFFAOYSA-N 2 1 449.620 4.016 1 0 IIAFMP NC(=[NH2+])c1ccc(OCCCCOc2ccc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)cc2)cc1 ZINC000026753114 563036609 /nfs/dbraw/zinc/03/66/09/563036609.db2.gz PIEICFYJERYGJK-UHFFFAOYSA-N 2 1 442.523 4.036 1 0 IIAFMP CC[NH+](CC)CCC[C@H]1CCCC[N@H+]1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029467423 563080393 /nfs/dbraw/zinc/08/03/93/563080393.db2.gz ZFVKZZQPKVTHKF-HXUWFJFHSA-N 2 1 449.599 4.289 1 0 IIAFMP COCCCOc1cc(C[N@@H+](C[C@H]2C[NH2+]C[C@@H]2Cc2ccccc2)C(C)C)ccc1OC ZINC000034661950 563086853 /nfs/dbraw/zinc/08/68/53/563086853.db2.gz VIWDMAIINMWKQU-LOSJGSFVSA-N 2 1 440.628 4.399 1 0 IIAFMP Cc1cccc(S(=O)(=O)Nc2cccc(CC[NH+]3CCC([NH+]4CCCCC4)CC3)c2)c1 ZINC000045301788 563129275 /nfs/dbraw/zinc/12/92/75/563129275.db2.gz VGOOVXYJFLKAGW-UHFFFAOYSA-N 2 1 441.641 4.289 1 0 IIAFMP CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)[N@@H+](C)[C@H]2[C@]31CC[NH+](C)[C@H]4Cc2ccc(O)cc21 ZINC000058597122 563145705 /nfs/dbraw/zinc/14/57/05/563145705.db2.gz VAZGOUQKUKGVDX-ZCARXFPJSA-N 2 1 442.603 4.297 1 0 IIAFMP CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)[NH+](C)[C@H]2[C@]31CC[N@H+](C)[C@H]4Cc2ccc(O)cc21 ZINC000058597122 563145706 /nfs/dbraw/zinc/14/57/06/563145706.db2.gz VAZGOUQKUKGVDX-ZCARXFPJSA-N 2 1 442.603 4.297 1 0 IIAFMP CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)[NH+](C)[C@H]2[C@]31CC[N@@H+](C)[C@H]4Cc2ccc(O)cc21 ZINC000058597122 563145707 /nfs/dbraw/zinc/14/57/07/563145707.db2.gz VAZGOUQKUKGVDX-ZCARXFPJSA-N 2 1 442.603 4.297 1 0 IIAFMP Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c[nH+]ccc2n1-c1ccccc1 ZINC000072179966 563166717 /nfs/dbraw/zinc/16/67/17/563166717.db2.gz CNDQNTONAJHECD-UHFFFAOYSA-N 2 1 428.511 4.109 1 0 IIAFMP COc1ccc(CNc2cc[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)n2)cc1OC ZINC000084758032 563179568 /nfs/dbraw/zinc/17/95/68/563179568.db2.gz RSFRMMSXJWXLBM-UHFFFAOYSA-N 2 1 433.556 4.182 1 0 IIAFMP CCC[N@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574130 563185279 /nfs/dbraw/zinc/18/52/79/563185279.db2.gz ZJEOOWHLNQLCFZ-VWLOTQADSA-N 2 1 446.639 4.261 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574130 563185281 /nfs/dbraw/zinc/18/52/81/563185281.db2.gz ZJEOOWHLNQLCFZ-VWLOTQADSA-N 2 1 446.639 4.261 1 0 IIAFMP CN(c1ccccc1)c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCC[N@@H+](C)CC3)CC2)cc1 ZINC000011913379 562979719 /nfs/dbraw/zinc/97/97/19/562979719.db2.gz FNXCZOSXGTZKRR-SANMLTNESA-N 2 1 446.639 4.221 1 0 IIAFMP [NH3+][C@@H](CC(=O)N1CC[N@@H+](Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F ZINC000028387918 563054251 /nfs/dbraw/zinc/05/42/51/563054251.db2.gz SFUWVVFNMJUYKP-CLJLJLNGSA-N 2 1 445.582 4.041 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CC[NH+](C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029130279 563075522 /nfs/dbraw/zinc/07/55/22/563075522.db2.gz YIRWGCANORBOOM-UHFFFAOYSA-N 2 1 427.614 4.395 1 0 IIAFMP CCCCCOC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H]([NH3+])CCCC[NH3+])c(C)c(C)c2O1 ZINC000026490164 563032450 /nfs/dbraw/zinc/03/24/50/563032450.db2.gz JSYZVIKFWHMTEJ-OFVILXPXSA-N 2 1 434.621 4.264 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CC[NH+](C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1 ZINC000029130504 563075589 /nfs/dbraw/zinc/07/55/89/563075589.db2.gz HIZHUDHSNMVOFW-UHFFFAOYSA-N 2 1 433.474 4.137 1 0 IIAFMP C[NH+](C)C1CCN(c2cccc3nc(C[N@@H+]4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)CC1 ZINC000036488296 563095666 /nfs/dbraw/zinc/09/56/66/563095666.db2.gz HUYIEGWEZYIWGO-IDISGSTGSA-N 2 1 444.627 4.159 1 0 IIAFMP C[NH+](C)C1CCN(c2cccc3nc(C[N@H+]4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)CC1 ZINC000036488296 563095668 /nfs/dbraw/zinc/09/56/68/563095668.db2.gz HUYIEGWEZYIWGO-IDISGSTGSA-N 2 1 444.627 4.159 1 0 IIAFMP C[N@@H+](Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334347 563130949 /nfs/dbraw/zinc/13/09/49/563130949.db2.gz UELCKRDGFRNDKU-QFIPXVFZSA-N 2 1 434.515 4.279 1 0 IIAFMP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1 ZINC000013740738 563003138 /nfs/dbraw/zinc/00/31/38/563003138.db2.gz HLRBNCZMXWRQDR-UHFFFAOYSA-N 2 1 426.735 4.411 1 0 IIAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCN1c2ccccc2O[C@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000013834512 563011996 /nfs/dbraw/zinc/01/19/96/563011996.db2.gz BRWFSWSBQBVMOE-YDIMBITNSA-N 2 1 434.584 4.480 1 0 IIAFMP CCC[N@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043017401 563116924 /nfs/dbraw/zinc/11/69/24/563116924.db2.gz RPRMJDRFAFJTHY-SANMLTNESA-N 2 1 446.639 4.261 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043017401 563116926 /nfs/dbraw/zinc/11/69/26/563116926.db2.gz RPRMJDRFAFJTHY-SANMLTNESA-N 2 1 446.639 4.261 1 0 IIAFMP Nc1nc(N2CC[C@@H]([NH3+])C2)c2c([nH+]1)C(Cc1ccccc1)(Cc1ccccc1)CCCC2 ZINC000049070597 563137712 /nfs/dbraw/zinc/13/77/12/563137712.db2.gz DRPYAQVVIVQJET-JOCHJYFZSA-N 2 1 427.596 4.046 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095580059 563187217 /nfs/dbraw/zinc/18/72/17/563187217.db2.gz NKHABRQZQARSOA-VWLOTQADSA-N 2 1 446.639 4.261 1 0 IIAFMP C[C@H]([NH2+]C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1 ZINC000013794109 563007008 /nfs/dbraw/zinc/00/70/08/563007008.db2.gz YFFOJTGAWSVILK-UNMCSNQZSA-N 2 1 428.584 4.023 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C(C)C)CC2)ccc1Oc1ccc(SC)cc1 ZINC000029130223 563075452 /nfs/dbraw/zinc/07/54/52/563075452.db2.gz FSAUBGQRVAOUAE-UHFFFAOYSA-N 2 1 427.614 4.477 1 0 IIAFMP C[NH+]1CCC([NH2+]Cc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc2)CC1 ZINC000045193046 563123962 /nfs/dbraw/zinc/12/39/62/563123962.db2.gz OUQSYPCQGAIRNA-UHFFFAOYSA-N 2 1 449.620 4.016 1 0 IIAFMP Fc1ccc2nc(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)cc3)[nH]c2c1 ZINC000045189119 563123239 /nfs/dbraw/zinc/12/32/39/563123239.db2.gz CFGJFUIAFRVCOL-UHFFFAOYSA-N 2 1 429.543 4.031 1 0 IIAFMP Cc1cccc2nc(-c3ccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)cc3)[nH]c21 ZINC000045201810 563124802 /nfs/dbraw/zinc/12/48/02/563124802.db2.gz FFJGFJAYOYLXTL-UHFFFAOYSA-N 2 1 425.580 4.200 1 0 IIAFMP Fc1ccc2nc(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)s3)[nH]c2c1 ZINC000045229962 563125998 /nfs/dbraw/zinc/12/59/98/563125998.db2.gz UARRVLDARGEJFK-UHFFFAOYSA-N 2 1 435.572 4.092 1 0 IIAFMP C[N@H+](CCC(=O)N1CCN(c2cc[nH+]cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000042890911 563116093 /nfs/dbraw/zinc/11/60/93/563116093.db2.gz FEIAOTVBKNOXEF-UHFFFAOYSA-N 2 1 440.591 4.255 1 0 IIAFMP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@@H+](C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000073221329 563170638 /nfs/dbraw/zinc/17/06/38/563170638.db2.gz RNBXCZIGHFUUSQ-RUZDIDTESA-N 2 1 434.971 4.177 1 0 IIAFMP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@H+](C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000073221329 563170639 /nfs/dbraw/zinc/17/06/39/563170639.db2.gz RNBXCZIGHFUUSQ-RUZDIDTESA-N 2 1 434.971 4.177 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095575443 563185623 /nfs/dbraw/zinc/18/56/23/563185623.db2.gz UHRDDHPBSKWWGI-XMMPIXPASA-N 2 1 446.639 4.261 1 0 IIAFMP C[C@@H](c1ccccc1)[N@@H+](C)C[C@@H]1CC[NH+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007027 /nfs/dbraw/zinc/00/70/27/563007027.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 2 1 442.611 4.365 1 0 IIAFMP C[C@@H](c1ccccc1)[NH+](C)C[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007028 /nfs/dbraw/zinc/00/70/28/563007028.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 2 1 442.611 4.365 1 0 IIAFMP C[C@@H](c1ccccc1)[NH+](C)C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007029 /nfs/dbraw/zinc/00/70/29/563007029.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 2 1 442.611 4.365 1 0 IIAFMP CN(CCc1ccccc1)c1ncc(-c2cccc(C[NH2+]CC[C@@H]3CCC[N@H+]3C)c2)cn1 ZINC000045229044 563125812 /nfs/dbraw/zinc/12/58/12/563125812.db2.gz YHSDVFHRWCKOOT-SANMLTNESA-N 2 1 429.612 4.396 1 0 IIAFMP Cc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011791198 562979325 /nfs/dbraw/zinc/97/93/25/562979325.db2.gz DCLOKAULFABBDX-UHFFFAOYSA-N 2 1 443.591 4.268 1 0 IIAFMP Cc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011791198 562979326 /nfs/dbraw/zinc/97/93/26/562979326.db2.gz DCLOKAULFABBDX-UHFFFAOYSA-N 2 1 443.591 4.268 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F ZINC000029129936 563075531 /nfs/dbraw/zinc/07/55/31/563075531.db2.gz KTXYACXXINQJMM-UHFFFAOYSA-N 2 1 431.939 4.301 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1 ZINC000029129940 563075535 /nfs/dbraw/zinc/07/55/35/563075535.db2.gz GMTUNRCWXIGLSX-UHFFFAOYSA-N 2 1 431.939 4.301 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095580058 563187146 /nfs/dbraw/zinc/18/71/46/563187146.db2.gz NKHABRQZQARSOA-RUZDIDTESA-N 2 1 446.639 4.261 1 0 IIAFMP C[N@H+](Cc1ccsc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802494 563008011 /nfs/dbraw/zinc/00/80/11/563008011.db2.gz RLXVWSMPJVSNFH-UHFFFAOYSA-N 2 1 434.613 4.339 1 0 IIAFMP C[N@@H+](Cc1ccsc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802494 563008012 /nfs/dbraw/zinc/00/80/12/563008012.db2.gz RLXVWSMPJVSNFH-UHFFFAOYSA-N 2 1 434.613 4.339 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043021792 563117313 /nfs/dbraw/zinc/11/73/13/563117313.db2.gz WSQNSMNIIQXLQN-SANMLTNESA-N 2 1 446.639 4.261 1 0 IIAFMP C[NH+]1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1 ZINC000045324286 563130830 /nfs/dbraw/zinc/13/08/30/563130830.db2.gz UNZVQFYBJFBZQU-UHFFFAOYSA-N 2 1 449.620 4.016 1 0 IIAFMP C[NH+](C)CCCCC1CC[NH+](CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000005833085 562944981 /nfs/dbraw/zinc/94/49/81/562944981.db2.gz JZENZHJOXSUJPP-UHFFFAOYSA-N 2 1 434.584 4.361 1 0 IIAFMP C[N@@H+](Cc1ccccc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557016 562993269 /nfs/dbraw/zinc/99/32/69/562993269.db2.gz OYKWANQKLHEKSS-UHFFFAOYSA-N 2 1 428.584 4.278 1 0 IIAFMP CC(C)([NH2+]C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794101 563007042 /nfs/dbraw/zinc/00/70/42/563007042.db2.gz RKAKHLWCVBGMID-FQEVSTJZSA-N 2 1 428.584 4.138 1 0 IIAFMP CCOc1c(C[NH2+]CCCNc2[nH]c3ccccc3[nH+]2)cc(Br)cc1OC ZINC000045192544 563123898 /nfs/dbraw/zinc/12/38/98/563123898.db2.gz QUKAEPFPXDCTGX-UHFFFAOYSA-N 2 1 433.350 4.325 1 0 IIAFMP CC(C)(C)C[NH2+]CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027628860 563044740 /nfs/dbraw/zinc/04/47/40/563044740.db2.gz GDQGTMDWRHVJEK-UHFFFAOYSA-N 3 1 432.056 4.334 1 0 IIAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CC[NH+](C(C)C)CC4)ccc32)cc1 ZINC000028818111 563064789 /nfs/dbraw/zinc/06/47/89/563064789.db2.gz SSRXSLUJFGLVJI-MHZLTWQESA-N 2 1 437.628 4.067 1 0 IIAFMP C[NH2+]Cc1cc(C(=O)N2CC[NH+](C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029131554 563075714 /nfs/dbraw/zinc/07/57/14/563075714.db2.gz HBSKTTXZUZBHRU-UHFFFAOYSA-N 2 1 425.598 4.149 1 0 IIAFMP CC(C)NC(=[NH2+])c1ccc2[nH]c(C=Cc3nc4ccc(C(=[NH2+])NC(C)C)cc4[nH]3)nc2c1 ZINC000029466494 563080374 /nfs/dbraw/zinc/08/03/74/563080374.db2.gz QHDYUEBLZSTDOP-MDZDMXLPSA-N 2 1 428.544 4.256 1 0 IIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045254542 563127022 /nfs/dbraw/zinc/12/70/22/563127022.db2.gz WBZRGAFDKQUGFB-XMMPIXPASA-N 2 1 444.623 4.332 1 0 IIAFMP CC[NH2+]CCCCC1CC[NH+](CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000027882617 563047856 /nfs/dbraw/zinc/04/78/56/563047856.db2.gz CKABNURNABKRSF-UHFFFAOYSA-N 2 1 434.584 4.409 1 0 IIAFMP C[C@H]([NH3+])C[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040880746 563109813 /nfs/dbraw/zinc/10/98/13/563109813.db2.gz AGXSWWXHZRAXTP-AWEZNQCLSA-N 2 1 442.445 4.045 1 0 IIAFMP COc1cc2[nH+]c(N3CCC([NH+](C)C)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000045497202 563134503 /nfs/dbraw/zinc/13/45/03/563134503.db2.gz XWMACLNQDPPMDY-UHFFFAOYSA-N 2 1 427.593 4.312 1 0 IIAFMP CCC[C@@H]1[C@H]2[C@@H]3CCC[N@H+]3[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 ZINC000096941636 563200233 /nfs/dbraw/zinc/20/02/33/563200233.db2.gz JIVXGMRTQUNPHZ-DFWAIWNTSA-N 2 1 434.559 4.072 1 0 IIAFMP C[C@H]([NH2+]C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1 ZINC000027761013 563046912 /nfs/dbraw/zinc/04/69/12/563046912.db2.gz IKUAJUBZHRXQPW-PTLVVNQVSA-N 2 1 446.595 4.034 1 0 IIAFMP CN(c1cccc2nc(C[N@@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)C1CC[NH+](C)CC1 ZINC000036478882 563095589 /nfs/dbraw/zinc/09/55/89/563095589.db2.gz MCUQDGOWDVSXPT-IDISGSTGSA-N 2 1 444.627 4.159 1 0 IIAFMP CN(c1cccc2nc(C[N@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)C1CC[NH+](C)CC1 ZINC000036478882 563095590 /nfs/dbraw/zinc/09/55/90/563095590.db2.gz MCUQDGOWDVSXPT-IDISGSTGSA-N 2 1 444.627 4.159 1 0 IIAFMP C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112558 /nfs/dbraw/zinc/11/25/58/563112558.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 2 1 448.394 4.081 1 0 IIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112559 /nfs/dbraw/zinc/11/25/59/563112559.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 2 1 448.394 4.081 1 0 IIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112560 /nfs/dbraw/zinc/11/25/60/563112560.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 2 1 448.394 4.081 1 0 IIAFMP C[C@@H]1C[NH+](CCCn2c3ccccc3c3ccc(C(=O)CCC[NH+](C)C)cc32)C[C@@H](C)N1 ZINC000045168316 563122581 /nfs/dbraw/zinc/12/25/81/563122581.db2.gz RUPOZJBDSZREHC-NHCUHLMSSA-N 2 1 434.628 4.391 1 0 IIAFMP COc1cc(-c2nc(C[NH2+]CCC[NH+](C)C)cc3c4ccccc4[nH]c32)cc(OC)c1OC ZINC000064447165 563153137 /nfs/dbraw/zinc/15/31/37/563153137.db2.gz NXDXVNBYSDDMIA-UHFFFAOYSA-N 2 1 448.567 4.450 1 0 IIAFMP C[C@@H]1CC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000013834514 563011984 /nfs/dbraw/zinc/01/19/84/563011984.db2.gz CYMDODRBHNOOOT-YDIMBITNSA-N 2 1 434.584 4.480 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043021789 563117249 /nfs/dbraw/zinc/11/72/49/563117249.db2.gz WSQNSMNIIQXLQN-AREMUKBSSA-N 2 1 446.639 4.261 1 0 IIAFMP C[N@@H+](Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334345 563130967 /nfs/dbraw/zinc/13/09/67/563130967.db2.gz UELCKRDGFRNDKU-JOCHJYFZSA-N 2 1 434.515 4.279 1 0 IIAFMP [NH3+]CCC[NH+](CCCC[N@H+](CCC[NH3+])CCCc1ccccc1)CCCc1ccccc1 ZINC000005834438 562945015 /nfs/dbraw/zinc/94/50/15/562945015.db2.gz YUQMYWBOSYVNIO-UHFFFAOYSA-N 4 1 438.704 4.334 1 0 IIAFMP CC[NH+](CC)CCC1CC[NH+](CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000013651511 562999170 /nfs/dbraw/zinc/99/91/70/562999170.db2.gz XUDMGUQWGIINQG-UHFFFAOYSA-N 2 1 434.584 4.361 1 0 IIAFMP CCCCCOC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H]([NH3+])CCCC[NH3+])c(C)c(C)c2O1 ZINC000026490160 563032474 /nfs/dbraw/zinc/03/24/74/563032474.db2.gz JSYZVIKFWHMTEJ-SQJMNOBHSA-N 2 1 434.621 4.264 1 0 IIAFMP Fc1ccc2nc(-c3cccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)c3)[nH]c2c1 ZINC000045202219 563124882 /nfs/dbraw/zinc/12/48/82/563124882.db2.gz GYZIPILQDOXFBW-UHFFFAOYSA-N 2 1 429.543 4.031 1 0 IIAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CC[NH+](C(C)C)CC4)ccc32)cc1 ZINC000028818113 563064760 /nfs/dbraw/zinc/06/47/60/563064760.db2.gz SSRXSLUJFGLVJI-HHHXNRCGSA-N 2 1 437.628 4.067 1 0 IIAFMP Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)s3)[nH]c21 ZINC000045192629 563123833 /nfs/dbraw/zinc/12/38/33/563123833.db2.gz FKLCVLMCXFFIQM-UHFFFAOYSA-N 2 1 431.609 4.262 1 0 IIAFMP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@@H+](C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000082151542 563173256 /nfs/dbraw/zinc/17/32/56/563173256.db2.gz RNBXCZIGHFUUSQ-VWLOTQADSA-N 2 1 434.971 4.177 1 0 IIAFMP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@H+](C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000082151542 563173257 /nfs/dbraw/zinc/17/32/57/563173257.db2.gz RNBXCZIGHFUUSQ-VWLOTQADSA-N 2 1 434.971 4.177 1 0 IIAFMP NC(=[NH2+])c1ccc2[nH]c(CCCCCCCCc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1 ZINC000029471180 563080642 /nfs/dbraw/zinc/08/06/42/563080642.db2.gz JRFGXXLXDHLUEU-UHFFFAOYSA-N 2 1 430.560 4.133 1 0 IIAFMP O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000013679974 563000878 /nfs/dbraw/zinc/00/08/78/563000878.db2.gz SXKJNRIJMAGHAV-SANMLTNESA-N 2 1 431.624 4.137 1 0 IIAFMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000028475015 563055723 /nfs/dbraw/zinc/05/57/23/563055723.db2.gz FADFRYSUFZCBAP-VWLOTQADSA-N 2 1 431.580 4.175 1 0 IIAFMP CCC[N@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043017398 563116959 /nfs/dbraw/zinc/11/69/59/563116959.db2.gz RPRMJDRFAFJTHY-AREMUKBSSA-N 2 1 446.639 4.261 1 0 IIAFMP CCC[N@@H+](CCN1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043017398 563116961 /nfs/dbraw/zinc/11/69/61/563116961.db2.gz RPRMJDRFAFJTHY-AREMUKBSSA-N 2 1 446.639 4.261 1 0 IIAFMP C[C@@H]1C[N@@H+](CCCn2c3ccccc3c3ccc(C(=O)CCC[NH+](C)C)cc32)C[C@H](C)N1 ZINC000045168312 563122595 /nfs/dbraw/zinc/12/25/95/563122595.db2.gz RUPOZJBDSZREHC-OYRHEFFESA-N 2 1 434.628 4.391 1 0 IIAFMP C[C@@H]1C[N@H+](CCCn2c3ccccc3c3ccc(C(=O)CCC[NH+](C)C)cc32)C[C@H](C)N1 ZINC000045168312 563122596 /nfs/dbraw/zinc/12/25/96/563122596.db2.gz RUPOZJBDSZREHC-OYRHEFFESA-N 2 1 434.628 4.391 1 0 IIAFMP CCc1[nH+]c2ccc(C(=O)NCc3cccs3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061896013 563147271 /nfs/dbraw/zinc/14/72/71/563147271.db2.gz SXBTZJYSVIRGTN-UHFFFAOYSA-N 2 1 441.645 4.302 3 0 IIAFMP C[N@H+](Cc1cccs1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802496 563008014 /nfs/dbraw/zinc/00/80/14/563008014.db2.gz BCMVUEDKNGBXFR-UHFFFAOYSA-N 2 1 434.613 4.339 1 0 IIAFMP C[N@@H+](Cc1cccs1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802496 563008015 /nfs/dbraw/zinc/00/80/15/563008015.db2.gz BCMVUEDKNGBXFR-UHFFFAOYSA-N 2 1 434.613 4.339 1 0 IIAFMP CN(CCc1ccccc1)c1ncc(-c2cccc(C[NH2+]CC[C@H]3CCC[N@H+]3C)c2)cn1 ZINC000045229040 563125854 /nfs/dbraw/zinc/12/58/54/563125854.db2.gz YHSDVFHRWCKOOT-AREMUKBSSA-N 2 1 429.612 4.396 1 0 IIAFMP C[N@H+](CCCn1c(N)nc2cc(Cl)ccc21)CCCn1c(N)[nH+]c2cc(Cl)ccc21 ZINC000029408455 563079688 /nfs/dbraw/zinc/07/96/88/563079688.db2.gz UXGZLHASFJCVIK-UHFFFAOYSA-N 2 1 446.386 4.269 1 0 IIAFMP C[N@@H+](CCCn1c(N)nc2cc(Cl)ccc21)CCCn1c(N)[nH+]c2cc(Cl)ccc21 ZINC000029408455 563079689 /nfs/dbraw/zinc/07/96/89/563079689.db2.gz UXGZLHASFJCVIK-UHFFFAOYSA-N 2 1 446.386 4.269 1 0 IIAFMP CC(C)C[N@@H+](Cc1cn2c(cccc2N2CC[NH+](C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038216548 563097019 /nfs/dbraw/zinc/09/70/19/563097019.db2.gz PTROCZWZGUYFHN-QHCPKHFHSA-N 2 1 432.616 4.017 1 0 IIAFMP C[N@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1 ZINC000045188651 563123156 /nfs/dbraw/zinc/12/31/56/563123156.db2.gz YVSLOXDPXJVXSW-UHFFFAOYSA-N 2 1 434.515 4.279 1 0 IIAFMP C[N@@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1 ZINC000045188651 563123158 /nfs/dbraw/zinc/12/31/58/563123158.db2.gz YVSLOXDPXJVXSW-UHFFFAOYSA-N 2 1 434.515 4.279 1 0 IIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254544 563127047 /nfs/dbraw/zinc/12/70/47/563127047.db2.gz WBZRGAFDKQUGFB-DEOSSOPVSA-N 2 1 444.623 4.332 1 0 IIAFMP COCCCOc1cc(C[N@@H+](C[C@@H]2C[NH2+]C[C@@H]2Cc2ccccc2)C(C)C)ccc1OC ZINC000095583842 563188451 /nfs/dbraw/zinc/18/84/51/563188451.db2.gz VIWDMAIINMWKQU-DQEYMECFSA-N 2 1 440.628 4.399 1 0 IIAFMP