smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)nc3N[C@H](C)C[NH+](C)C)C2)cc1 ZINC000019455927 556765658 /nfs/dbraw/zinc/76/56/58/556765658.db2.gz QWFINSPZXSSMTQ-GOSISDBHSA-N 2 1 432.572 3.468 40 0 IGABMP COc1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)nc3N[C@H](C)C[NH+](C)C)C2)cc1 ZINC000019455927 556765661 /nfs/dbraw/zinc/76/56/61/556765661.db2.gz QWFINSPZXSSMTQ-GOSISDBHSA-N 2 1 432.572 3.468 40 0 IGABMP O[C@@]1(CN2CCC(F)(F)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271011 568617818 /nfs/dbraw/zinc/61/78/18/568617818.db2.gz CWSNACDFKFEHRD-HSZRJFAPSA-N 2 1 437.575 3.219 40 0 IGABMP O[C@@]1(CN2CCC(F)(F)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271011 568617819 /nfs/dbraw/zinc/61/78/19/568617819.db2.gz CWSNACDFKFEHRD-HSZRJFAPSA-N 2 1 437.575 3.219 40 0 IGABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000019699941 556859753 /nfs/dbraw/zinc/85/97/53/556859753.db2.gz PRAUDNOMJHBTPR-DEOSSOPVSA-N 2 1 446.595 3.280 40 0 IGABMP CC1(C(=O)N2CC[C@@](O)(C[N@H+]3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257216899 568672889 /nfs/dbraw/zinc/67/28/89/568672889.db2.gz CWOZKKHEWYPVKV-MUUNZHRXSA-N 2 1 447.623 3.310 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccoc3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306126075 568764235 /nfs/dbraw/zinc/76/42/35/568764235.db2.gz DLQSBHZCWOSKQA-UHFFFAOYSA-N 2 1 430.552 3.233 40 0 IGABMP C[N@@H+]1Cc2nnc(-c3ccc(F)cc3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000306141546 568772209 /nfs/dbraw/zinc/77/22/09/568772209.db2.gz VZWYQEZESZDXBZ-UHFFFAOYSA-N 2 1 435.503 3.250 40 0 IGABMP C[N@@H+](Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1 ZINC000257270684 556713699 /nfs/dbraw/zinc/71/36/99/556713699.db2.gz MVFWFWYWPMWSLD-RUZDIDTESA-N 2 1 425.548 3.131 40 0 IGABMP Cc1cccc(C[N@H+]2CCC[C@@]3(CN(c4ncccn4)CC34C[NH+](CC3CC3)C4)CC2)n1 ZINC000306130399 568766077 /nfs/dbraw/zinc/76/60/77/568766077.db2.gz JFAGABADKBINNO-VWLOTQADSA-N 2 1 432.616 3.385 40 0 IGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccc5c(c4)OCO5)CC2)C[N@@H+](C)C3)cc1 ZINC000306134688 568768826 /nfs/dbraw/zinc/76/88/26/568768826.db2.gz NVHVIBZFTHKFIL-UHFFFAOYSA-N 2 1 447.539 3.119 40 0 IGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccc5c(c4)OCO5)CC2)C[N@H+](C)C3)cc1 ZINC000306134688 568768827 /nfs/dbraw/zinc/76/88/27/568768827.db2.gz NVHVIBZFTHKFIL-UHFFFAOYSA-N 2 1 447.539 3.119 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccsc3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306144152 568773702 /nfs/dbraw/zinc/77/37/02/568773702.db2.gz YXTWEAGANZFHKB-UHFFFAOYSA-N 2 1 447.608 3.097 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccsc3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306144152 568773704 /nfs/dbraw/zinc/77/37/04/568773704.db2.gz YXTWEAGANZFHKB-UHFFFAOYSA-N 2 1 447.608 3.097 40 0 IGABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@H]([NH3+])c2ccccc2)CC1 ZINC000248165690 569207484 /nfs/dbraw/zinc/20/74/84/569207484.db2.gz ZPSVQAXTCNRZIN-WTIAFYNJSA-N 2 1 438.547 3.023 40 0 IGABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831127 556621729 /nfs/dbraw/zinc/62/17/29/556621729.db2.gz NOKXIISQQMZZJR-QHCPKHFHSA-N 2 1 425.548 3.186 40 0 IGABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000038831127 556621732 /nfs/dbraw/zinc/62/17/32/556621732.db2.gz NOKXIISQQMZZJR-QHCPKHFHSA-N 2 1 425.548 3.186 40 0 IGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036471 557163429 /nfs/dbraw/zinc/16/34/29/557163429.db2.gz GSYOGMNUIKGTHA-HHHXNRCGSA-N 2 1 448.611 3.427 40 0 IGABMP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([N@@H+]1C=CCC1)[C@@H]2O ZINC000118912962 557404588 /nfs/dbraw/zinc/40/45/88/557404588.db2.gz HONJGNADBNVCIU-LAIIJSNCSA-N 2 1 444.660 3.260 40 0 IGABMP O[C@]1(CN2CCC(F)(F)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271015 568617849 /nfs/dbraw/zinc/61/78/49/568617849.db2.gz CWSNACDFKFEHRD-QHCPKHFHSA-N 2 1 437.575 3.219 40 0 IGABMP O[C@]1(CN2CCC(F)(F)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271015 568617850 /nfs/dbraw/zinc/61/78/50/568617850.db2.gz CWSNACDFKFEHRD-QHCPKHFHSA-N 2 1 437.575 3.219 40 0 IGABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)cc1 ZINC000306127106 568764652 /nfs/dbraw/zinc/76/46/52/568764652.db2.gz FOMRUHZIWFLASA-QHCPKHFHSA-N 2 1 425.548 3.116 40 0 IGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@H](C(=O)NCc1ccc(C)cc1)O2 ZINC000306127871 568764946 /nfs/dbraw/zinc/76/49/46/568764946.db2.gz GJQPBQFDFQAQFI-OAQYLSRUSA-N 2 1 427.614 3.347 40 0 IGABMP COc1cc(C[N@@H+](C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C ZINC000585270813 568617255 /nfs/dbraw/zinc/61/72/55/568617255.db2.gz BFOPYVMCOUUUFB-QFIPXVFZSA-N 2 1 425.573 3.473 40 0 IGABMP Cn1cccc1C[NH+]1CCC(c2[nH+]c(CNC(=O)c3ccncc3)c3ccccn32)CC1 ZINC000306127838 568764899 /nfs/dbraw/zinc/76/48/99/568764899.db2.gz GITWZQIOIMNEQP-UHFFFAOYSA-N 2 1 428.540 3.377 40 0 IGABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NCc2cccnc2)no1)Cc1ccccc1 ZINC000012482093 291355771 /nfs/dbraw/zinc/35/57/71/291355771.db2.gz DTKCLRXHPFNQGQ-GOTSBHOMSA-N 2 1 447.583 3.176 40 0 biogenic,in-vitro IGABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NCc2cccnc2)no1)Cc1ccccc1 ZINC000012482093 291355774 /nfs/dbraw/zinc/35/57/74/291355774.db2.gz DTKCLRXHPFNQGQ-GOTSBHOMSA-N 2 1 447.583 3.176 40 0 biogenic,in-vitro IGABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])c2ccccc2)CC1 ZINC000036734320 556316697 /nfs/dbraw/zinc/31/66/97/556316697.db2.gz ZPSVQAXTCNRZIN-UEVCKROQSA-N 2 1 438.547 3.023 40 0 IGABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831126 556621807 /nfs/dbraw/zinc/62/18/07/556621807.db2.gz NOKXIISQQMZZJR-HSZRJFAPSA-N 2 1 425.548 3.186 40 0 IGABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000038831126 556621809 /nfs/dbraw/zinc/62/18/09/556621809.db2.gz NOKXIISQQMZZJR-HSZRJFAPSA-N 2 1 425.548 3.186 40 0 IGABMP CC(C)[NH+]1CCC(C[N@@H+](C)CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)CC1 ZINC000019447804 556756680 /nfs/dbraw/zinc/75/66/80/556756680.db2.gz FUPJYQHMGZWXJM-FCHUYYIVSA-N 2 1 441.645 3.300 40 0 IGABMP COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)nc3N[C@@H](C)C[NH+](C)C)C2)cc1 ZINC000019455925 556765425 /nfs/dbraw/zinc/76/54/25/556765425.db2.gz QWFINSPZXSSMTQ-SFHVURJKSA-N 2 1 432.572 3.468 40 0 IGABMP COc1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)nc3N[C@@H](C)C[NH+](C)C)C2)cc1 ZINC000019455925 556765428 /nfs/dbraw/zinc/76/54/28/556765428.db2.gz QWFINSPZXSSMTQ-SFHVURJKSA-N 2 1 432.572 3.468 40 0 IGABMP C[NH+](C)CCC1CCN(C(=O)C[N@@H+]2C[C@H](c3csnn3)[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000019582171 556819843 /nfs/dbraw/zinc/81/98/43/556819843.db2.gz VVUMSLXSVBKOLM-RTWAWAEBSA-N 2 1 445.608 3.051 40 0 IGABMP C[NH+](C)CCC1CCN(C(=O)C[N@H+]2C[C@H](c3csnn3)[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000019582171 556819844 /nfs/dbraw/zinc/81/98/44/556819844.db2.gz VVUMSLXSVBKOLM-RTWAWAEBSA-N 2 1 445.608 3.051 40 0 IGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831114 556621826 /nfs/dbraw/zinc/62/18/26/556621826.db2.gz HGQQPJFDGUWNDN-HSZRJFAPSA-N 2 1 425.548 3.186 40 0 IGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000038831114 556621828 /nfs/dbraw/zinc/62/18/28/556621828.db2.gz HGQQPJFDGUWNDN-HSZRJFAPSA-N 2 1 425.548 3.186 40 0 IGABMP CNc1nc([C@@H]2CCCCN2C(=O)CC2=CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CC[N@H+](C)C2 ZINC000019708664 556869719 /nfs/dbraw/zinc/86/97/19/556869719.db2.gz XYAVJFAXURNMEW-FQEVSTJZSA-N 2 1 440.636 3.427 40 0 IGABMP CNc1nc([C@@H]2CCCCN2C(=O)CC2=CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CC[N@@H+](C)C2 ZINC000019708664 556869723 /nfs/dbraw/zinc/86/97/23/556869723.db2.gz XYAVJFAXURNMEW-FQEVSTJZSA-N 2 1 440.636 3.427 40 0 IGABMP CC(C)(C)c1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](Cc3ccccc3)CC2)no1 ZINC000015673249 560230568 /nfs/dbraw/zinc/23/05/68/560230568.db2.gz GZWKCTZFBWEHBE-VXKWHMMOSA-N 2 1 438.616 3.475 40 0 biogenic,in-vitro IGABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccc(F)c4)CC3)O2)cc1 ZINC000306138878 568770916 /nfs/dbraw/zinc/77/09/16/568770916.db2.gz SJYFJPKRHWFMJC-HSZRJFAPSA-N 2 1 425.548 3.116 40 0 IGABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)cc1 ZINC000306127105 568764482 /nfs/dbraw/zinc/76/44/82/568764482.db2.gz FOMRUHZIWFLASA-HSZRJFAPSA-N 2 1 425.548 3.116 40 0 IGABMP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](Cc3ccsc3)C[C@H]2C1=O ZINC000019526399 556784441 /nfs/dbraw/zinc/78/44/41/556784441.db2.gz OGXKAQLVFUZXQY-RDPSFJRHSA-N 2 1 440.613 3.057 40 0 IGABMP COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)nc3NCCC[NH+](C)C)C2)cc1 ZINC000019582377 556820226 /nfs/dbraw/zinc/82/02/26/556820226.db2.gz AKOVHNIMCOMDDG-UHFFFAOYSA-N 2 1 432.572 3.469 40 0 IGABMP COc1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)nc3NCCC[NH+](C)C)C2)cc1 ZINC000019582377 556820228 /nfs/dbraw/zinc/82/02/28/556820228.db2.gz AKOVHNIMCOMDDG-UHFFFAOYSA-N 2 1 432.572 3.469 40 0 IGABMP CNc1nc([C@H]2CCCCN2C(=O)CC2=CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CC[N@H+](C)C2 ZINC000019708665 556869876 /nfs/dbraw/zinc/86/98/76/556869876.db2.gz XYAVJFAXURNMEW-HXUWFJFHSA-N 2 1 440.636 3.427 40 0 IGABMP CNc1nc([C@H]2CCCCN2C(=O)CC2=CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CC[N@@H+](C)C2 ZINC000019708665 556869880 /nfs/dbraw/zinc/86/98/80/556869880.db2.gz XYAVJFAXURNMEW-HXUWFJFHSA-N 2 1 440.636 3.427 40 0 IGABMP COc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1 ZINC000585273497 557215875 /nfs/dbraw/zinc/21/58/75/557215875.db2.gz QCJVKACGZZRNJS-QFIPXVFZSA-N 2 1 428.573 3.432 40 0 IGABMP C[N@H+]1CCCC[C@]1(C)C(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257312628 568716669 /nfs/dbraw/zinc/71/66/69/568716669.db2.gz UOVVZCYEZXCRRJ-LJCOXQHRSA-N 2 1 427.633 3.314 40 0 IGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@@H](C(=O)NCc1ccc(C)cc1)O2 ZINC000306127870 568764914 /nfs/dbraw/zinc/76/49/14/568764914.db2.gz GJQPBQFDFQAQFI-NRFANRHFSA-N 2 1 427.614 3.347 40 0 IGABMP CCc1[nH+]ccn1CCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257289834 556716017 /nfs/dbraw/zinc/71/60/17/556716017.db2.gz QAJZAUHPQNZCSU-FXSPECFOSA-N 2 1 438.616 3.289 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccncc3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306125762 568764025 /nfs/dbraw/zinc/76/40/25/568764025.db2.gz DBRSSWCBFPUZJW-UHFFFAOYSA-N 2 1 441.579 3.035 40 0 IGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccc(OC)c4)CC2)C[N@@H+](C)C3)cc1 ZINC000306129126 568765350 /nfs/dbraw/zinc/76/53/50/568765350.db2.gz HVDXDELJCTWHHE-UHFFFAOYSA-N 2 1 433.556 3.399 40 0 IGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccc(OC)c4)CC2)C[N@H+](C)C3)cc1 ZINC000306129126 568765352 /nfs/dbraw/zinc/76/53/52/568765352.db2.gz HVDXDELJCTWHHE-UHFFFAOYSA-N 2 1 433.556 3.399 40 0 IGABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000306138190 568770490 /nfs/dbraw/zinc/77/04/90/568770490.db2.gz RSBVXIWWDLDLQV-HXUWFJFHSA-N 2 1 434.005 3.383 40 0 IGABMP CNc1nc(C2CCN(C(=O)CC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)nc2c1CC[N@H+](C)C2 ZINC000019710944 556874890 /nfs/dbraw/zinc/87/48/90/556874890.db2.gz JDPYCDVCDILFEG-UHFFFAOYSA-N 2 1 442.652 3.159 40 0 IGABMP CNc1nc(C2CCN(C(=O)CC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)nc2c1CC[N@@H+](C)C2 ZINC000019710944 556874893 /nfs/dbraw/zinc/87/48/93/556874893.db2.gz JDPYCDVCDILFEG-UHFFFAOYSA-N 2 1 442.652 3.159 40 0 IGABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2C[C@H](c3ccccc3C)[C@@H](O)[C@H]2CO)c1 ZINC000585295451 557279371 /nfs/dbraw/zinc/27/93/71/557279371.db2.gz ZPIIICZIVIGFCP-TWJOJJKGSA-N 2 1 435.568 3.290 40 0 IGABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@H+]2C[C@H](c3ccccc3C)[C@@H](O)[C@H]2CO)c1 ZINC000585295451 557279374 /nfs/dbraw/zinc/27/93/74/557279374.db2.gz ZPIIICZIVIGFCP-TWJOJJKGSA-N 2 1 435.568 3.290 40 0 IGABMP CCOc1ccccc1OC[C@H](O)C[N@@H+](C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1 ZINC000585274370 568618563 /nfs/dbraw/zinc/61/85/63/568618563.db2.gz VPZSOGMEXJLLFW-OAQYLSRUSA-N 2 1 446.588 3.296 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccnc3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306128586 568765205 /nfs/dbraw/zinc/76/52/05/568765205.db2.gz HFOWDIPQDWKTLF-UHFFFAOYSA-N 2 1 441.579 3.035 40 0 IGABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)CC1 ZINC000019587577 569227254 /nfs/dbraw/zinc/22/72/54/569227254.db2.gz ZPSVQAXTCNRZIN-PTUXOGIPSA-N 2 1 438.547 3.023 40 0 IGABMP O[C@@H]1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cs2)C1 ZINC000225465421 291363928 /nfs/dbraw/zinc/36/39/28/291363928.db2.gz OUAANEHAYCRHHA-MRXNPFEDSA-N 2 1 441.519 3.212 40 0 biogenic,in-vitro IGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831115 556621836 /nfs/dbraw/zinc/62/18/36/556621836.db2.gz HGQQPJFDGUWNDN-QHCPKHFHSA-N 2 1 425.548 3.186 40 0 IGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000038831115 556621838 /nfs/dbraw/zinc/62/18/38/556621838.db2.gz HGQQPJFDGUWNDN-QHCPKHFHSA-N 2 1 425.548 3.186 40 0 IGABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000306138189 568770506 /nfs/dbraw/zinc/77/05/06/568770506.db2.gz RSBVXIWWDLDLQV-FQEVSTJZSA-N 2 1 434.005 3.383 40 0 IGABMP Cc1ccc(OC[C@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)C2)cc1 ZINC000585271393 557214705 /nfs/dbraw/zinc/21/47/05/557214705.db2.gz HQQXUZCPCMGNGD-AREMUKBSSA-N 2 1 440.584 3.112 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccco3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306139455 568771343 /nfs/dbraw/zinc/77/13/43/568771343.db2.gz SXRUVBOWORUVTO-UHFFFAOYSA-N 2 1 430.552 3.233 40 0 IGABMP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526392 556784457 /nfs/dbraw/zinc/78/44/57/556784457.db2.gz CAHPDTPHOVNFCL-YBXDKENTSA-N 2 1 438.616 3.152 40 0 IGABMP C[N@H+]1CCCC[C@@]1(C)C(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257312627 568716712 /nfs/dbraw/zinc/71/67/12/568716712.db2.gz UOVVZCYEZXCRRJ-LCGRTSHQSA-N 2 1 427.633 3.314 40 0 IGABMP C[NH+]1CCN([C@@H](C[NH2+]C[C@@H](O)CO[C@@H]2CCCc3ccccc32)c2cccs2)CC1 ZINC000040160709 556472207 /nfs/dbraw/zinc/47/22/07/556472207.db2.gz FQUXFRYQPPJGLR-AKIFATBCSA-N 2 1 429.630 3.081 40 0 IGABMP CNc1nc(C2CCN(C(=O)CC3=CC(C)(C)[NH2+]C(C)(C)C3)CC2)nc2c1CC[N@H+](C)C2 ZINC000019710841 556874660 /nfs/dbraw/zinc/87/46/60/556874660.db2.gz ZFSWLZICGOZFAU-UHFFFAOYSA-N 2 1 440.636 3.079 40 0 IGABMP CNc1nc(C2CCN(C(=O)CC3=CC(C)(C)[NH2+]C(C)(C)C3)CC2)nc2c1CC[N@@H+](C)C2 ZINC000019710841 556874663 /nfs/dbraw/zinc/87/46/63/556874663.db2.gz ZFSWLZICGOZFAU-UHFFFAOYSA-N 2 1 440.636 3.079 40 0 IGABMP COc1cccc(C[N@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC ZINC000072394963 556966399 /nfs/dbraw/zinc/96/63/99/556966399.db2.gz HCIFCDIAXQTEAD-GOTSBHOMSA-N 2 1 439.600 3.493 40 0 IGABMP CC1(C(=O)N2CC[C@](O)(C[N@H+]3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257216900 568672953 /nfs/dbraw/zinc/67/29/53/568672953.db2.gz CWOZKKHEWYPVKV-NDEPHWFRSA-N 2 1 447.623 3.310 40 0 IGABMP Cc1ccc(C[NH+]2CCC3(CC2)C[N@H+](C)C[C@@H](C(=O)N(C)Cc2ccccc2)O3)s1 ZINC000306129066 568765503 /nfs/dbraw/zinc/76/55/03/568765503.db2.gz HTKUCVKUGHCZNX-QFIPXVFZSA-N 2 1 427.614 3.380 40 0 IGABMP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526393 556784619 /nfs/dbraw/zinc/78/46/19/556784619.db2.gz CAHPDTPHOVNFCL-QTISVLPJSA-N 2 1 438.616 3.152 40 0 IGABMP Cc1ncsc1-c1cc(C[NH+]2CCC(NC(=O)C3CC[NH+](C(C)C)CC3)CC2)n(C)n1 ZINC000019562447 556803879 /nfs/dbraw/zinc/80/38/79/556803879.db2.gz PBIHBXFZKITRAN-UHFFFAOYSA-N 2 1 444.649 3.053 40 0 IGABMP COc1cccc(OC[C@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1 ZINC000585274635 568618410 /nfs/dbraw/zinc/61/84/10/568618410.db2.gz YYFTVBQXTKPCED-JOCHJYFZSA-N 2 1 428.573 3.432 40 0 IGABMP COc1cccc(C[N@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC ZINC000248098771 569206978 /nfs/dbraw/zinc/20/69/78/569206978.db2.gz HCIFCDIAXQTEAD-DHIUTWEWSA-N 2 1 439.600 3.493 40 0 IGABMP O[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1 ZINC000225465325 291363943 /nfs/dbraw/zinc/36/39/43/291363943.db2.gz PIAMOKBTTBOYCM-QGZVFWFLSA-N 2 1 441.519 3.212 40 0 biogenic,in-vitro IGABMP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1CC[N@H+](Cc1ccc(OC)cc1)C2 ZINC000019526594 556784951 /nfs/dbraw/zinc/78/49/51/556784951.db2.gz JYNPVGFRGPDWJV-UHFFFAOYSA-N 2 1 446.599 3.493 40 0 IGABMP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000019526594 556784954 /nfs/dbraw/zinc/78/49/54/556784954.db2.gz JYNPVGFRGPDWJV-UHFFFAOYSA-N 2 1 446.599 3.493 40 0 IGABMP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@@H]([N@@H+]1C=CCC1)[C@@H]2O ZINC000118912963 557404997 /nfs/dbraw/zinc/40/49/97/557404997.db2.gz HONJGNADBNVCIU-KJGDDJSISA-N 2 1 444.660 3.260 40 0 IGABMP COc1ccc(C[NH+]2CCC3(CC2)C[N@H+](C)Cc2nnc(-c4ccc(OC)cc4)n23)cc1 ZINC000306124213 568763223 /nfs/dbraw/zinc/76/32/23/568763223.db2.gz BJMGCSAEHJHTPJ-UHFFFAOYSA-N 2 1 433.556 3.399 40 0 IGABMP COc1ccc(C[NH+]2CCC3(CC2)C[N@@H+](C)Cc2nnc(-c4ccc(OC)cc4)n23)cc1 ZINC000306124213 568763224 /nfs/dbraw/zinc/76/32/24/568763224.db2.gz BJMGCSAEHJHTPJ-UHFFFAOYSA-N 2 1 433.556 3.399 40 0 IGABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccccn3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306137690 568770141 /nfs/dbraw/zinc/77/01/41/568770141.db2.gz RDDUXRYQWLAUGI-UHFFFAOYSA-N 2 1 441.579 3.035 40 0 IGABMP C[NH+]1CCN([C@@H](C[NH2+]C[C@H](O)CO[C@@H]2CCCc3ccccc32)c2cccs2)CC1 ZINC000040160707 556472366 /nfs/dbraw/zinc/47/23/66/556472366.db2.gz FQUXFRYQPPJGLR-ACIOBRDBSA-N 2 1 429.630 3.081 40 0 IGABMP COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccncc4)nc3N(C)CC[NH+](C)C)C2)cc1 ZINC000019582497 556820429 /nfs/dbraw/zinc/82/04/29/556820429.db2.gz SWJUHZCUXPCQRV-UHFFFAOYSA-N 2 1 432.572 3.103 40 0 IGABMP COc1ccc(C[N@H+]2CCc3c(nc(-c4ccncc4)nc3N(C)CC[NH+](C)C)C2)cc1 ZINC000019582497 556820432 /nfs/dbraw/zinc/82/04/32/556820432.db2.gz SWJUHZCUXPCQRV-UHFFFAOYSA-N 2 1 432.572 3.103 40 0 IGABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)c1 ZINC000585292376 557230300 /nfs/dbraw/zinc/23/03/00/557230300.db2.gz IIRLFQLBIPQVEZ-UBFVSLLYSA-N 2 1 439.531 3.121 40 0 IGABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@H+]2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)c1 ZINC000585292376 557230303 /nfs/dbraw/zinc/23/03/03/557230303.db2.gz IIRLFQLBIPQVEZ-UBFVSLLYSA-N 2 1 439.531 3.121 40 0 IGABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3ccc(F)cc3)CC2)O1 ZINC000306143671 568773413 /nfs/dbraw/zinc/77/34/13/568773413.db2.gz YIMZZRNANAEWEB-QHCPKHFHSA-N 2 1 425.548 3.150 40 0 IGABMP Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012602414 525578573 /nfs/dbraw/zinc/57/85/73/525578573.db2.gz AGQMLUMCJDMVNW-OEMFJLHTSA-N 2 1 439.625 3.042 40 0 biogenic,in-vitro IGABMP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@@H]([N@@H+]1C=CCC1)[C@H]2O ZINC000118912965 557404982 /nfs/dbraw/zinc/40/49/82/557404982.db2.gz HONJGNADBNVCIU-MWSXYHNUSA-N 2 1 444.660 3.260 40 0 IGABMP COc1cccc(OC[C@@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1 ZINC000585274638 568618349 /nfs/dbraw/zinc/61/83/49/568618349.db2.gz YYFTVBQXTKPCED-QFIPXVFZSA-N 2 1 428.573 3.432 40 0 IGABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccc(F)c4)CC3)O2)cc1 ZINC000306138879 568770960 /nfs/dbraw/zinc/77/09/60/568770960.db2.gz SJYFJPKRHWFMJC-QHCPKHFHSA-N 2 1 425.548 3.116 40 0 IGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000038831433 556622234 /nfs/dbraw/zinc/62/22/34/556622234.db2.gz GNNGZYKBOKHACZ-UHFFFAOYSA-N 2 1 425.548 3.186 40 0 IGABMP Cc1[nH+]ccn1CC1(O)CC[NH+](Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1 ZINC000019581875 556819894 /nfs/dbraw/zinc/81/98/94/556819894.db2.gz PKKPYWJRKSYURK-UHFFFAOYSA-N 2 1 449.599 3.104 40 0 IGABMP CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[N@@H+](CC(=O)Nc3ccc4[nH]c(C)nc4c3)CC[C@H]21 ZINC000257226023 568676976 /nfs/dbraw/zinc/67/69/76/568676976.db2.gz FIUMOWBMKDZOBO-PQNGQFLHSA-N 2 1 449.530 3.285 40 0 IGABMP COc1ccc(OC[C@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1 ZINC000585273494 557215895 /nfs/dbraw/zinc/21/58/95/557215895.db2.gz QCJVKACGZZRNJS-JOCHJYFZSA-N 2 1 428.573 3.432 40 0 IGABMP Cc1cc(C)c(C)c(OC[C@]2(O)COCC[N@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)c1 ZINC000585284303 557223868 /nfs/dbraw/zinc/22/38/68/557223868.db2.gz WRVCIQOYPYJBNK-AREMUKBSSA-N 2 1 442.600 3.195 40 0 IGABMP Cc1[nH+]ccn1[C@@H]1CCCC[C@@H](N(C)C(=O)COc2ccc(C[NH+]3CCCC3)cc2)[C@H]1O ZINC000257214916 568671917 /nfs/dbraw/zinc/67/19/17/568671917.db2.gz CNYUPPYGGYOAME-VDKIKQQVSA-N 2 1 440.588 3.169 40 0 IGABMP CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+](C)C)c4=O)C2)CC1 ZINC000004260404 291352310 /nfs/dbraw/zinc/35/23/10/291352310.db2.gz QVHOHUDBAQYGMR-RBBKRZOGSA-N 2 1 448.611 3.007 40 0 biogenic,in-vitro IGABMP C[N@@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1 ZINC000257270685 556713812 /nfs/dbraw/zinc/71/38/12/556713812.db2.gz MVFWFWYWPMWSLD-VWLOTQADSA-N 2 1 425.548 3.131 40 0 IGABMP C[NH+]1CCC(NC(=O)[C@@H]2C[N@@H+](Cc3ccccc3)C[C@]23CCc2ccccc2C3=O)CC1 ZINC000019588184 556824050 /nfs/dbraw/zinc/82/40/50/556824050.db2.gz RFBQRPCPNJLUOH-RPLLCQBOSA-N 2 1 431.580 3.144 40 0 IGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036470 557163536 /nfs/dbraw/zinc/16/35/36/557163536.db2.gz GSYOGMNUIKGTHA-MHZLTWQESA-N 2 1 448.611 3.427 40 0 IGABMP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([N@@H+]1C=CCC1)[C@H]2O ZINC000118912964 557404915 /nfs/dbraw/zinc/40/49/15/557404915.db2.gz HONJGNADBNVCIU-GHVCPIJJSA-N 2 1 444.660 3.260 40 0 IGABMP Cc1ccc(C[NH+]2CCC3(CC2)C[N@H+](C)C[C@H](C(=O)N(C)Cc2ccccc2)O3)s1 ZINC000306129065 568765440 /nfs/dbraw/zinc/76/54/40/568765440.db2.gz HTKUCVKUGHCZNX-JOCHJYFZSA-N 2 1 427.614 3.380 40 0 IGABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccc(F)c3)CC2)O1 ZINC000306131291 568766769 /nfs/dbraw/zinc/76/67/69/568766769.db2.gz KAJKLXPCRUCPFF-QHCPKHFHSA-N 2 1 425.548 3.150 40 0 IGABMP COc1cc(C[N@@H+](C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C ZINC000585270811 568617142 /nfs/dbraw/zinc/61/71/42/568617142.db2.gz BFOPYVMCOUUUFB-JOCHJYFZSA-N 2 1 425.573 3.473 40 0 IGABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3ccc(F)cc3)CC2)O1 ZINC000306143670 568773372 /nfs/dbraw/zinc/77/33/72/568773372.db2.gz YIMZZRNANAEWEB-HSZRJFAPSA-N 2 1 425.548 3.150 40 0 IGABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)CC1 ZINC000248165685 569207524 /nfs/dbraw/zinc/20/75/24/569207524.db2.gz ZPSVQAXTCNRZIN-OIBXWCBGSA-N 2 1 438.547 3.023 40 0 IGABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000019699940 556859740 /nfs/dbraw/zinc/85/97/40/556859740.db2.gz PRAUDNOMJHBTPR-XMMPIXPASA-N 2 1 446.595 3.280 40 0 IGABMP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(OC)cc1)C2 ZINC000072337495 556910335 /nfs/dbraw/zinc/91/03/35/556910335.db2.gz LVKQHRSFHOCLNM-UHFFFAOYSA-N 2 1 446.599 3.493 40 0 IGABMP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000072337495 556910339 /nfs/dbraw/zinc/91/03/39/556910339.db2.gz LVKQHRSFHOCLNM-UHFFFAOYSA-N 2 1 446.599 3.493 40 0 IGABMP COc1cccc(C[N@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC ZINC000072394962 556966449 /nfs/dbraw/zinc/96/64/49/556966449.db2.gz HCIFCDIAXQTEAD-XZOQPEGZSA-N 2 1 439.600 3.493 40 0 IGABMP Cc1cccc(C[N@H+]2CCC[C@]3(CN(c4ncccn4)CC34C[NH+](CC3CC3)C4)CC2)n1 ZINC000306130398 568766088 /nfs/dbraw/zinc/76/60/88/568766088.db2.gz JFAGABADKBINNO-RUZDIDTESA-N 2 1 432.616 3.385 40 0 IGABMP COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccncc4)nc3NCCC[NH+](C)C)C2)cc1 ZINC000019582391 556820410 /nfs/dbraw/zinc/82/04/10/556820410.db2.gz GONZQGTYUJZSHR-UHFFFAOYSA-N 2 1 432.572 3.469 40 0 IGABMP COc1ccc(C[N@H+]2CCc3c(nc(-c4ccncc4)nc3NCCC[NH+](C)C)C2)cc1 ZINC000019582391 556820413 /nfs/dbraw/zinc/82/04/13/556820413.db2.gz GONZQGTYUJZSHR-UHFFFAOYSA-N 2 1 432.572 3.469 40 0 IGABMP COc1ccc2nc(C[N@@H+]3CC=CC[C@@]4(C(=O)N5CC[NH+](C)CC5)CCC[C@@H]34)ccc2c1 ZINC000019589780 556824689 /nfs/dbraw/zinc/82/46/89/556824689.db2.gz RRJRWNSXVQHUSH-AOYPEHQESA-N 2 1 434.584 3.318 40 0 IGABMP COc1ccc2nc(C[N@H+]3CC=CC[C@@]4(C(=O)N5CC[NH+](C)CC5)CCC[C@@H]34)ccc2c1 ZINC000019589780 556824691 /nfs/dbraw/zinc/82/46/91/556824691.db2.gz RRJRWNSXVQHUSH-AOYPEHQESA-N 2 1 434.584 3.318 40 0 IGABMP Cc1ccc(OC[C@@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)C2)cc1 ZINC000585271398 557214657 /nfs/dbraw/zinc/21/46/57/557214657.db2.gz HQQXUZCPCMGNGD-SANMLTNESA-N 2 1 440.584 3.112 40 0 IGABMP CCOc1ccccc1OC[C@@H](O)C[N@@H+](C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1 ZINC000585274361 568618713 /nfs/dbraw/zinc/61/87/13/568618713.db2.gz VPZSOGMEXJLLFW-NRFANRHFSA-N 2 1 446.588 3.296 40 0 IGABMP Cc1cc(C)c(C)c(OC[C@@]2(O)COCC[N@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)c1 ZINC000585284309 557224105 /nfs/dbraw/zinc/22/41/05/557224105.db2.gz WRVCIQOYPYJBNK-SANMLTNESA-N 2 1 442.600 3.195 40 0 IGABMP COc1cccc(C[N@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC ZINC000248098774 569206985 /nfs/dbraw/zinc/20/69/85/569206985.db2.gz HCIFCDIAXQTEAD-PKTZIBPZSA-N 2 1 439.600 3.493 40 0 IGABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccc(F)c3)CC2)O1 ZINC000306131290 568766785 /nfs/dbraw/zinc/76/67/85/568766785.db2.gz KAJKLXPCRUCPFF-HSZRJFAPSA-N 2 1 425.548 3.150 40 0 IGABMP