smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1 ZINC000011969619 562979988 /nfs/dbraw/zinc/97/99/88/562979988.db2.gz OQEZYFTZFXROSL-FQEVSTJZSA-N 1 1 426.561 3.357 1 0 IGAFMO O=c1ccc(-n2cnc3ccccc32)nn1CCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013437624 562986036 /nfs/dbraw/zinc/98/60/36/562986036.db2.gz XLYXHBNISMVAHH-UHFFFAOYSA-N 1 1 448.958 3.448 1 0 IGAFMO CCO[C@@H]1OC(C(=O)N2CC[NH+](C)CC2)=C[C@H](c2csc3ccccc32)[C@H]1CCCO ZINC000013656905 562999419 /nfs/dbraw/zinc/99/94/19/562999419.db2.gz SYQRGPGMLHBYGB-YDIMBITNSA-N 1 1 444.597 3.424 3 0 IGAFMO COc1cccc2c1[C@@H]1CC[N@@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]1C2 ZINC000013733334 563002021 /nfs/dbraw/zinc/00/20/21/563002021.db2.gz DDRLEZIXSWVAIO-RTBURBONSA-N 1 1 440.565 3.282 1 0 IGAFMO Oc1ccc2c3c1O[C@H]1c4nc5ccccc5nc4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013821971 563010143 /nfs/dbraw/zinc/01/01/43/563010143.db2.gz KASNFNADFKDSTB-IFKAHUTRSA-N 1 1 427.504 3.035 1 0 IGAFMO Fc1ccc([C@@H]2C[C@@H]([NH+]3CCN(CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022940824 563026824 /nfs/dbraw/zinc/02/68/24/563026824.db2.gz AVOSQJJHXGCJIZ-JTHBVZDNSA-N 1 1 442.579 3.349 1 0 IGAFMO O=C1NCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382158 563031476 /nfs/dbraw/zinc/03/14/76/563031476.db2.gz MYVPKBWFYFYMBK-GMAHTHKFSA-N 1 1 426.511 3.184 1 0 IGAFMO COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(NCC[NH+]2CCOCC2)n1C ZINC000028604102 563059648 /nfs/dbraw/zinc/05/96/48/563059648.db2.gz DVKYDJLLFOSBNV-UHFFFAOYSA-N 1 1 438.503 3.424 1 0 IGAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1ccc(N(C)C)cc1)CC2 ZINC000029314932 563077612 /nfs/dbraw/zinc/07/76/12/563077612.db2.gz OCUWOGKKCNTFHQ-UHFFFAOYSA-N 1 1 439.600 3.262 1 0 IGAFMO COc1cc2[nH+]c(N3CCN(c4nccc(-c5ccccc5)n4)CC3)nc(N)c2cc1OC ZINC000029473759 563080698 /nfs/dbraw/zinc/08/06/98/563080698.db2.gz OZJQKFXGVQOZQO-UHFFFAOYSA-N 1 1 443.511 3.013 1 0 IGAFMO COc1cccc2c1[C@H]1CC[N@@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187742 563091824 /nfs/dbraw/zinc/09/18/24/563091824.db2.gz DDRLEZIXSWVAIO-OALUTQOASA-N 1 1 440.565 3.282 1 0 IGAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4ccc5c(n4)NCCC5)CC3)c2c1 ZINC000045323555 563130809 /nfs/dbraw/zinc/13/08/09/563130809.db2.gz RBBMMMJYPLTDJJ-VWLOTQADSA-N 1 1 447.583 3.284 1 0 IGAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(C)ccc3NC2=O)[C@@H]2CCCN21 ZINC000058523812 563143911 /nfs/dbraw/zinc/14/39/11/563143911.db2.gz AJLWQLFSQWOCDO-LIOHBJMPSA-N 1 1 428.536 3.241 1 0 IGAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2CCC[N@H+]2[C@@]2(c3cc(C)ccc3NC2=O)[C@@H]2CCCN21 ZINC000058523812 563143913 /nfs/dbraw/zinc/14/39/13/563143913.db2.gz AJLWQLFSQWOCDO-LIOHBJMPSA-N 1 1 428.536 3.241 1 0 IGAFMO CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC)CCOC ZINC000061926512 563149955 /nfs/dbraw/zinc/14/99/55/563149955.db2.gz BMAFUZZUNITFGX-UHFFFAOYSA-N 1 1 440.544 3.187 3 0 IGAFMO CCOc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000066098469 563158055 /nfs/dbraw/zinc/15/80/55/563158055.db2.gz NYEZEWLNXPKHNM-UHFFFAOYSA-N 1 1 438.507 3.070 1 0 IGAFMO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H](c1nnnn1C1CCCCC1)C1CC1)CC2 ZINC000072138574 563164353 /nfs/dbraw/zinc/16/43/53/563164353.db2.gz BWXWBHSTUVQLLA-OAQYLSRUSA-N 1 1 435.576 3.058 3 0 IGAFMO CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[N@H+]1CC[C@@H]2c3ccccc3CC[C@@H]2C1 ZINC000084726389 563178170 /nfs/dbraw/zinc/17/81/70/563178170.db2.gz CQGJHTXIGRREAM-VTZPFEBOSA-N 1 1 431.580 3.475 1 0 IGAFMO CSc1ccccc1OCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000095571980 563184708 /nfs/dbraw/zinc/18/47/08/563184708.db2.gz KGZLHIUAOKRDKJ-MRXNPFEDSA-N 1 1 426.991 3.494 1 0 IGAFMO CSc1ccccc1OCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000095571980 563184709 /nfs/dbraw/zinc/18/47/09/563184709.db2.gz KGZLHIUAOKRDKJ-MRXNPFEDSA-N 1 1 426.991 3.494 1 0 IGAFMO Cc1cc(C(=O)NC2CC2)ccc1N1CC[NH+](Cc2cc(C)c3c(c2)NC(=O)[C@@H](C)O3)CC1 ZINC000096274108 563197091 /nfs/dbraw/zinc/19/70/91/563197091.db2.gz FTXDIDQGGXAUGE-GOSISDBHSA-N 1 1 448.567 3.237 1 0 IGAFMO CN(C[C@@](C)(CCN1CC[C@@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028133081 563051435 /nfs/dbraw/zinc/05/14/35/563051435.db2.gz BGPCWZSXSNZJJJ-IEZKXTBUSA-N 1 1 441.641 3.339 1 0 IGAFMO Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)c1 ZINC000028332080 563052526 /nfs/dbraw/zinc/05/25/26/563052526.db2.gz VJZFYTPWAOAASO-SFHVURJKSA-N 1 1 437.523 3.092 1 0 IGAFMO O=S(=O)(Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CC[NH2+]CC3)cc2[nH]1 ZINC000029050429 563072975 /nfs/dbraw/zinc/07/29/75/563072975.db2.gz DRYTYYZFPGOGGU-UHFFFAOYSA-N 1 1 443.331 3.392 1 0 IGAFMO COc1ccc2cc([C@H](C)C(=O)OCCCCOC(=O)CN3CC[NH+](C)CC3)ccc2c1 ZINC000029318734 563077710 /nfs/dbraw/zinc/07/77/10/563077710.db2.gz YWODZLCRMGQTGJ-IBGZPJMESA-N 1 1 442.556 3.066 1 0 IGAFMO Cc1cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c(O)c(-c2cc(CNC(N)=O)ccc2O)c1 ZINC000034804689 563087870 /nfs/dbraw/zinc/08/78/70/563087870.db2.gz HUZJYMSTVRXNBF-UHFFFAOYSA-N 1 1 430.468 3.069 1 0 IGAFMO O=C1CNC(=O)N1CCC[N@H+]1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000036093055 563090906 /nfs/dbraw/zinc/09/09/06/563090906.db2.gz IQHJJFKDRDMNJP-RXVVDRJESA-N 1 1 426.467 3.216 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(C(N)=O)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040893113 563110160 /nfs/dbraw/zinc/11/01/60/563110160.db2.gz JYIPSEUVNAXLDW-UHFFFAOYSA-N 1 1 427.549 3.483 1 0 IGAFMO c1ccc(Cn2nnnc2[C@@H](c2ccc3c(c2)CCO3)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058575993 563144834 /nfs/dbraw/zinc/14/48/34/563144834.db2.gz NGQFJHWTJYXDMP-RUZDIDTESA-N 1 1 444.583 3.306 1 0 IGAFMO CC[N@@H+]1CC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064532104 563154882 /nfs/dbraw/zinc/15/48/82/563154882.db2.gz HAEJRQCALNPDQI-LBPRGKRZSA-N 1 1 435.962 3.498 1 0 IGAFMO CC[N@H+]1CC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064532104 563154883 /nfs/dbraw/zinc/15/48/83/563154883.db2.gz HAEJRQCALNPDQI-LBPRGKRZSA-N 1 1 435.962 3.498 1 0 IGAFMO O=C1C[C@H](c2ccccc2Br)C(=O)N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000084731875 563178654 /nfs/dbraw/zinc/17/86/54/563178654.db2.gz FFQHYYBTWDNOOC-LJQANCHMSA-N 1 1 442.357 3.067 1 0 IGAFMO CCNC(=O)c1ccc(N2CC[NH+](Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)c(C)c1 ZINC000096274110 563197077 /nfs/dbraw/zinc/19/70/77/563197077.db2.gz NDPXSBJMMOJZHP-GOSISDBHSA-N 1 1 436.556 3.095 1 0 IGAFMO O=C1C[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1 ZINC000000607671 562918797 /nfs/dbraw/zinc/91/87/97/562918797.db2.gz FVUNSWROPFFXFF-UHFFFAOYSA-N 1 1 428.540 3.068 1 0 IGAFMO O=C1C[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1 ZINC000000607671 562918798 /nfs/dbraw/zinc/91/87/98/562918798.db2.gz FVUNSWROPFFXFF-UHFFFAOYSA-N 1 1 428.540 3.068 1 0 IGAFMO CCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@H+](C)CC[C@]513 ZINC000006010193 562945768 /nfs/dbraw/zinc/94/57/68/562945768.db2.gz LOOHQOHHYOAWOS-CXBBVPDISA-N 1 1 425.569 3.467 1 0 IGAFMO COC1CCN(Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)CC1 ZINC000012316316 562981174 /nfs/dbraw/zinc/98/11/74/562981174.db2.gz FJBCHMRLCOPGNO-UHFFFAOYSA-N 1 1 439.604 3.036 3 0 IGAFMO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)C1 ZINC000013530477 562992078 /nfs/dbraw/zinc/99/20/78/562992078.db2.gz WDVZHXZBFRYKPJ-KRWDZBQOSA-N 1 1 445.537 3.261 1 0 IGAFMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)C1 ZINC000013530477 562992080 /nfs/dbraw/zinc/99/20/80/562992080.db2.gz WDVZHXZBFRYKPJ-KRWDZBQOSA-N 1 1 445.537 3.261 1 0 IGAFMO COc1ccccc1N1CC[NH+](Cc2ccc(CN3C(=O)c4ccccc4C3=O)o2)CC1 ZINC000013743852 563003704 /nfs/dbraw/zinc/00/37/04/563003704.db2.gz FQPYQERAUASZPW-UHFFFAOYSA-N 1 1 431.492 3.407 1 0 IGAFMO C[NH+]1CCN(c2nc3nc(NCc4ccccc4)c(Cl)nc3c(N3CCCC3)n2)CC1 ZINC000013782034 563006719 /nfs/dbraw/zinc/00/67/19/563006719.db2.gz DRKUMXRNQGUAKP-UHFFFAOYSA-N 1 1 438.967 3.037 1 0 IGAFMO CC[C@@H]1[C@H](CC)N(C(=O)c2ccco2)CCN1c1nc(N)c2cc(OC)c(OC)cc2[nH+]1 ZINC000013826100 563010468 /nfs/dbraw/zinc/01/04/68/563010468.db2.gz XUILCHHAFRZYQV-DLBZAZTESA-N 1 1 439.516 3.342 1 0 IGAFMO CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000014944203 563015211 /nfs/dbraw/zinc/01/52/11/563015211.db2.gz NLIMJYNLARWQCI-FPOVZHCZSA-N 1 1 431.621 3.278 1 0 IGAFMO [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)cc1 ZINC000014947788 563015468 /nfs/dbraw/zinc/01/54/68/563015468.db2.gz OLJQAUHETSJHHJ-FKBYEOEOSA-N 1 1 427.495 3.096 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(OC[C@](C)(O)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000027559890 563044106 /nfs/dbraw/zinc/04/41/06/563044106.db2.gz CTEBAMPXSHHIPC-DEOSSOPVSA-N 1 1 438.528 3.122 1 0 IGAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](CCCc2ccccc2)CCO1 ZINC000027704655 563045452 /nfs/dbraw/zinc/04/54/52/563045452.db2.gz KPZROYHABPDRTN-SFHVURJKSA-N 1 1 431.964 3.384 1 0 IGAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](CCCc2ccccc2)CCO1 ZINC000027704655 563045453 /nfs/dbraw/zinc/04/54/53/563045453.db2.gz KPZROYHABPDRTN-SFHVURJKSA-N 1 1 431.964 3.384 1 0 IGAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2c(C)cc(C)cc2C)CCO1 ZINC000027706076 563045540 /nfs/dbraw/zinc/04/55/40/563045540.db2.gz KUUVTCZOYVTWFA-KRWDZBQOSA-N 1 1 431.964 3.487 1 0 IGAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2c(C)cc(C)cc2C)CCO1 ZINC000027706076 563045541 /nfs/dbraw/zinc/04/55/41/563045541.db2.gz KUUVTCZOYVTWFA-KRWDZBQOSA-N 1 1 431.964 3.487 1 0 IGAFMO CCN(CC)c1nc(NC[C@H](O)c2cc(O)cc(O)c2)[nH+]c2cc(OC)c(OC)cc21 ZINC000029415608 563080029 /nfs/dbraw/zinc/08/00/29/563080029.db2.gz JVYYQAOKYQRJCG-SFHVURJKSA-N 1 1 428.489 3.050 1 0 IGAFMO O=C1CNC(=O)N1CCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000029557876 563082216 /nfs/dbraw/zinc/08/22/16/563082216.db2.gz IQHJJFKDRDMNJP-WIYYLYMNSA-N 1 1 426.467 3.216 1 0 IGAFMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1C)[C@H]2O5 ZINC000040565674 563104856 /nfs/dbraw/zinc/10/48/56/563104856.db2.gz ZDMXUHDRYJCJQU-JVYHVUEVSA-N 1 1 425.569 3.388 1 0 IGAFMO Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000040835997 563107225 /nfs/dbraw/zinc/10/72/25/563107225.db2.gz IOKHECWXZNKBBH-UHFFFAOYSA-N 1 1 437.523 3.500 1 0 IGAFMO CN1CCOc2cc(S(=O)(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)ccc21 ZINC000040896594 563110459 /nfs/dbraw/zinc/11/04/59/563110459.db2.gz IXFFKTJWWMVZON-UHFFFAOYSA-N 1 1 446.960 3.497 1 0 IGAFMO O[C@H](CNc1ccnc(Nc2cccc(OCCC[NH+]3CCOCC3)c2)n1)c1ccccc1 ZINC000045194016 563124216 /nfs/dbraw/zinc/12/42/16/563124216.db2.gz JQCBGQWPNZZHPN-HSZRJFAPSA-N 1 1 449.555 3.467 1 0 IGAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)n[nH]1 ZINC000058563726 563144555 /nfs/dbraw/zinc/14/45/55/563144555.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 1 1 427.476 3.386 1 0 IGAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)[nH]n1 ZINC000058563726 563144556 /nfs/dbraw/zinc/14/45/56/563144556.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 1 1 427.476 3.386 1 0 IGAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)[nH]n1 ZINC000058563726 563144557 /nfs/dbraw/zinc/14/45/57/563144557.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 1 1 427.476 3.386 1 0 IGAFMO COc1ccccc1N1CC[NH+](C/C=C/CNC(=O)c2ccc(OCCF)cc2)CC1 ZINC000066124030 563159352 /nfs/dbraw/zinc/15/93/52/563159352.db2.gz DVOOPMVLADILTK-SNAWJCMRSA-N 1 1 427.520 3.152 1 0 IGAFMO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)[N@H+]2C)cc1 ZINC000068203969 563161200 /nfs/dbraw/zinc/16/12/00/563161200.db2.gz KYHDRKVDXZQWIA-ZAAXVRCTSA-N 1 1 436.560 3.202 1 0 IGAFMO CCC(CC)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072179540 563166528 /nfs/dbraw/zinc/16/65/28/563166528.db2.gz GVKSEUVPRPFYFC-RTOPKKFASA-N 1 1 439.552 3.161 1 0 IGAFMO COC(=O)c1ccc2c(c1)c1c(n2CCC[N@H+]2CCC[C@H](C(=O)N(C)C)C2)CCCC1 ZINC000073167039 563169696 /nfs/dbraw/zinc/16/96/96/563169696.db2.gz AUHKOGVKULFDQF-IBGZPJMESA-N 1 1 425.573 3.497 1 0 IGAFMO NC(=O)COc1ccccc1NC(=O)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000095578970 563186907 /nfs/dbraw/zinc/18/69/07/563186907.db2.gz VMSJYRKDXBWCBY-HXUWFJFHSA-N 1 1 436.487 3.239 1 0 IGAFMO Cc1ccccc1-c1nn(-c2cc(F)ccc2F)cc1C[NH2+]CCN1CCN(C)CC1 ZINC000096938968 563199907 /nfs/dbraw/zinc/19/99/07/563199907.db2.gz YSVRDOPNVFBOKB-UHFFFAOYSA-N 1 1 425.527 3.463 1 0 IGAFMO Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CCN1CCN(C)CC1 ZINC000096938987 563199995 /nfs/dbraw/zinc/19/99/95/563199995.db2.gz GTPYCMNQCRSJLQ-UHFFFAOYSA-N 1 1 425.527 3.463 1 0 IGAFMO Cc1oc(-c2ccccc2C)nc1C[N@H+]1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1 ZINC000004100902 562941875 /nfs/dbraw/zinc/94/18/75/562941875.db2.gz SITTZQIIZMJXSK-OAQYLSRUSA-N 1 1 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CSLJSOAIJCEXMF-UHFFFAOYSA-N 1 1 448.354 3.437 1 0 IGAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ncccc5sc4c3=O)C[C@@H]21 ZINC000025422025 563027539 /nfs/dbraw/zinc/02/75/39/563027539.db2.gz OLPQNRLJYOGSGV-WMLDXEAASA-N 1 1 448.548 3.382 1 0 in-vivo IGAFMO O=C1NCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026375730 563031043 /nfs/dbraw/zinc/03/10/43/563031043.db2.gz MYVPKBWFYFYMBK-GGAORHGYSA-N 1 1 426.511 3.184 1 0 IGAFMO CC[C@]12CCC[N@H+]3C[C@H](OC(C)=O)[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027206368 563040819 /nfs/dbraw/zinc/04/08/19/563040819.db2.gz CQKCCFYSSWAGLK-GEPXCNEXSA-N 1 1 430.932 3.371 1 0 IGAFMO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(O)cc3)s2)C1)[C@@H]1CC[N@@H+](C)C1 ZINC000028461078 563055047 /nfs/dbraw/zinc/05/50/47/563055047.db2.gz ACAQLIGFZSPXGR-MSOLQXFVSA-N 1 1 442.585 3.023 1 0 IGAFMO C[N@H+]1CCC[C@H](C(=O)NCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028566556 563058246 /nfs/dbraw/zinc/05/82/46/563058246.db2.gz MEPKXMJCBCPJHL-AWEZNQCLSA-N 1 1 438.359 3.232 1 0 IGAFMO CCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040848970 563107879 /nfs/dbraw/zinc/10/78/79/563107879.db2.gz SLGBAFYURUZUNX-HFXSLSFNSA-N 1 1 440.584 3.021 1 0 IGAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(Br)c(Br)cc(O)c1OC ZINC000064448355 563153430 /nfs/dbraw/zinc/15/34/30/563153430.db2.gz DCVJRBZAOIFCKY-VIFPVBQESA-N 1 1 436.144 3.140 1 0 IGAFMO CC(=O)N1CCc2ccc(C(=O)CCC[NH+]3CCN(Cc4ccccc4)CC3)cc2CC1 ZINC000073196004 563169902 /nfs/dbraw/zinc/16/99/02/563169902.db2.gz VQTCAOXIAPFHHQ-UHFFFAOYSA-N 1 1 433.596 3.414 1 0 IGAFMO O=C1C(=O)N(Cc2cnnn2CCNc2cc[nH+]c3cc(Cl)ccc23)c2ccccc21 ZINC000095586789 563189261 /nfs/dbraw/zinc/18/92/61/563189261.db2.gz DUVZHZAWDWLPDM-UHFFFAOYSA-N 1 1 432.871 3.321 1 0 IGAFMO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[N@H+](C(C)C)C3)cc1 ZINC000095589090 563189557 /nfs/dbraw/zinc/18/95/57/563189557.db2.gz RWSCHRBISRWGQQ-KRWDZBQOSA-N 1 1 438.576 3.277 1 0 IGAFMO COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccccc4)C=C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000096932838 563198996 /nfs/dbraw/zinc/19/89/96/563198996.db2.gz IVPOHUDCDNUQNG-VXOIOZJFSA-N 1 1 428.532 3.338 1 0 IGAFMO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[N@@H+]2CC=CCC2)C1 ZINC000003800875 562938240 /nfs/dbraw/zinc/93/82/40/562938240.db2.gz NKZSMSGDVPNCJH-MRXNPFEDSA-N 1 1 426.344 3.077 1 0 IGAFMO CN(C)Cc1ccc(CSCC(=O)NCCSCc2ccc(C[NH+](C)C)o2)o1 ZINC000013452542 562987512 /nfs/dbraw/zinc/98/75/12/562987512.db2.gz NFYOLQNDIDXOOH-UHFFFAOYSA-N 1 1 425.620 3.279 1 0 IGAFMO CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(C[NH+](C)C)o2)o1 ZINC000013452542 562987513 /nfs/dbraw/zinc/98/75/13/562987513.db2.gz NFYOLQNDIDXOOH-UHFFFAOYSA-N 1 1 425.620 3.279 1 0 IGAFMO Cn1c2c(c3c1[C@@H]1Oc4c5c(ccc4O)C[C@H]4[N@H+](CC6CC6)CC[C@]51[C@@]4(O)C3)CCCC2 ZINC000013586581 562995408 /nfs/dbraw/zinc/99/54/08/562995408.db2.gz FFTBXBGJNXJGQT-NVSKSXHLSA-N 1 1 432.564 3.309 1 0 IGAFMO Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000026669162 563035302 /nfs/dbraw/zinc/03/53/02/563035302.db2.gz KMCQRXAYWIILLB-IFKAHUTRSA-N 1 1 429.520 3.155 1 0 IGAFMO C[N@H+]1CCC[C@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005389 563049342 /nfs/dbraw/zinc/04/93/42/563049342.db2.gz MPOASGQWTHRDQW-GBXCKJPGSA-N 1 1 439.003 3.409 1 0 IGAFMO Cc1ccc(NC(=O)NCCC[NH+]2CCOCC2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028377294 563053979 /nfs/dbraw/zinc/05/39/79/563053979.db2.gz JFCRWCHHUGAJGI-UHFFFAOYSA-N 1 1 447.543 3.434 1 0 IGAFMO C[N@H+]1CCC[C@@H](C(=O)NCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028566554 563058237 /nfs/dbraw/zinc/05/82/37/563058237.db2.gz MEPKXMJCBCPJHL-CQSZACIVSA-N 1 1 438.359 3.232 1 0 IGAFMO O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125428 563074263 /nfs/dbraw/zinc/07/42/63/563074263.db2.gz VNLGDOUPVSLZFS-GOSISDBHSA-N 1 1 439.865 3.479 1 0 IGAFMO O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125428 563074265 /nfs/dbraw/zinc/07/42/65/563074265.db2.gz VNLGDOUPVSLZFS-GOSISDBHSA-N 1 1 439.865 3.479 1 0 IGAFMO CCN(CC)c1nc(NC[C@@H](O)c2cc(O)cc(O)c2)[nH+]c2cc(OC)c(OC)cc21 ZINC000029415605 563080050 /nfs/dbraw/zinc/08/00/50/563080050.db2.gz JVYYQAOKYQRJCG-GOSISDBHSA-N 1 1 428.489 3.050 1 0 IGAFMO COc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1OC ZINC000036351825 563093355 /nfs/dbraw/zinc/09/33/55/563093355.db2.gz SNBNOMAXISJOPC-UHFFFAOYSA-N 1 1 440.471 3.344 1 0 IGAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@H](O)C12CC3CC(CC(C3)C1)C2 ZINC000040862507 563108337 /nfs/dbraw/zinc/10/83/37/563108337.db2.gz CQJKTTABBXYZAT-SBTPEUDISA-N 1 1 428.573 3.304 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1C ZINC000045254684 563127114 /nfs/dbraw/zinc/12/71/14/563127114.db2.gz OBMROJSOWJZLLA-CVDCTZTESA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(Cc2ccccc2)CC[N@@H+]1C ZINC000045254684 563127115 /nfs/dbraw/zinc/12/71/15/563127115.db2.gz OBMROJSOWJZLLA-CVDCTZTESA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(Cc2ccccc2)CC[N@H+]1C ZINC000045254684 563127116 /nfs/dbraw/zinc/12/71/16/563127116.db2.gz OBMROJSOWJZLLA-CVDCTZTESA-N 1 1 427.556 3.432 1 0 IGAFMO COc1ccccc1N1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000072176536 563165670 /nfs/dbraw/zinc/16/56/70/563165670.db2.gz QVZCWZWXMOQHKL-HXUWFJFHSA-N 1 1 447.576 3.200 1 0 IGAFMO CSc1ccccc1OCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000095571979 563184695 /nfs/dbraw/zinc/18/46/95/563184695.db2.gz KGZLHIUAOKRDKJ-INIZCTEOSA-N 1 1 426.991 3.494 1 0 IGAFMO CSc1ccccc1OCC[N@H+]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000095571979 563184697 /nfs/dbraw/zinc/18/46/97/563184697.db2.gz KGZLHIUAOKRDKJ-INIZCTEOSA-N 1 1 426.991 3.494 1 0 IGAFMO CCOC(=O)N1CCC([N@H+]2CCC[C@@H](NC(=O)c3cccc(Br)c3)C2)CC1 ZINC000095596883 563191690 /nfs/dbraw/zinc/19/16/90/563191690.db2.gz LFOSDUPHWNUUKJ-QGZVFWFLSA-N 1 1 438.366 3.264 1 0 IGAFMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000011818776 562979362 /nfs/dbraw/zinc/97/93/62/562979362.db2.gz AGNZLEKQHABLKD-OAHLLOKOSA-N 1 1 447.919 3.103 3 0 IGAFMO O=S(=O)(NCCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443410 562986638 /nfs/dbraw/zinc/98/66/38/562986638.db2.gz RDGKSJPQKMCGPY-FGZHOGPDSA-N 1 1 429.561 3.118 1 0 IGAFMO Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1 ZINC000013527121 562991725 /nfs/dbraw/zinc/99/17/25/562991725.db2.gz MRRGKBBDXLJMCV-HXUWFJFHSA-N 1 1 433.474 3.443 1 0 in-vitro IGAFMO COc1ccc(C(=O)N[C@@H]2CCC[N@@H+](CCCOc3ccc4c(c3)OCO4)C2)cc1OC ZINC000013558916 562993686 /nfs/dbraw/zinc/99/36/86/562993686.db2.gz ZHSUNHFEAUHWFP-GOSISDBHSA-N 1 1 442.512 3.096 1 0 IGAFMO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2cccc(Cl)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612480 562998109 /nfs/dbraw/zinc/99/81/09/562998109.db2.gz DRDYCIRTYHXJQU-CYBMUJFWSA-N 1 1 442.886 3.231 1 0 IGAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cccc(Cl)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612480 562998112 /nfs/dbraw/zinc/99/81/12/562998112.db2.gz DRDYCIRTYHXJQU-CYBMUJFWSA-N 1 1 442.886 3.231 1 0 IGAFMO OC[C@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 ZINC000013802569 563008009 /nfs/dbraw/zinc/00/80/09/563008009.db2.gz IYKHNVFYEXEGFE-SANMLTNESA-N 1 1 444.583 3.469 1 0 IGAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641509 563060286 /nfs/dbraw/zinc/06/02/86/563060286.db2.gz CVIIPJUPHIOKNG-QGZVFWFLSA-N 1 1 426.561 3.189 1 0 IGAFMO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[N@H+]1CCC[C@@]21C(=O)OC ZINC000036386517 563094539 /nfs/dbraw/zinc/09/45/39/563094539.db2.gz HFCMPOPERBZZJR-HULNYRCFSA-N 1 1 436.483 3.176 3 0 IGAFMO CCCC(=O)O[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)CCC)OCO5 ZINC000040934443 563112478 /nfs/dbraw/zinc/11/24/78/563112478.db2.gz XFPKJBMPXIIKGU-ZMUKGBGYSA-N 1 1 427.497 3.451 1 0 IGAFMO C[N@@H+](CCCCOc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048999056 563135116 /nfs/dbraw/zinc/13/51/16/563135116.db2.gz KQROEEFEQDSOBP-JOCHJYFZSA-N 1 1 434.462 3.374 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@H]3CC[N@@H+](C)[C@H]3CO)c(OC)cc2OC)[nH]n1 ZINC000064337830 563152736 /nfs/dbraw/zinc/15/27/36/563152736.db2.gz MHNKWPGDCBTYDT-YJBOKZPZSA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@H]3CC[N@H+](C)[C@H]3CO)c(OC)cc2OC)n[nH]1 ZINC000064337830 563152737 /nfs/dbraw/zinc/15/27/37/563152737.db2.gz MHNKWPGDCBTYDT-YJBOKZPZSA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@H]3CC[N@@H+](C)[C@H]3CO)c(OC)cc2OC)n[nH]1 ZINC000064337830 563152738 /nfs/dbraw/zinc/15/27/38/563152738.db2.gz MHNKWPGDCBTYDT-YJBOKZPZSA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccc2c(c1)[nH]c1c2C2(C[NH+](Cc3ccccc3Cl)C2)CN(C(C)=O)[C@H]1CO ZINC000095867531 563194651 /nfs/dbraw/zinc/19/46/51/563194651.db2.gz SBRYGAAXAGMYJH-NRFANRHFSA-N 1 1 439.943 3.479 1 0 IGAFMO C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc3ccccc3c1)CC2 ZINC000012026871 562980339 /nfs/dbraw/zinc/98/03/39/562980339.db2.gz QVHWDWDVIMLTJE-SFHVURJKSA-N 1 1 433.556 3.093 1 0 IGAFMO CC(C)(C)c1ccc(OC[C@@H](O)C[N@@H+](CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1 ZINC000013572432 562994421 /nfs/dbraw/zinc/99/44/21/562994421.db2.gz VAEVNYQICFQOPN-PKTZIBPZSA-N 1 1 440.584 3.034 3 0 IGAFMO COc1cc2[nH+]c(N(C)[C@@H]3CCCC[C@@H]3N(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000013826084 563010480 /nfs/dbraw/zinc/01/04/80/563010480.db2.gz HZNHGMXFMGRNNC-DLBZAZTESA-N 1 1 439.516 3.342 1 0 IGAFMO COc1cc2c(cc1OC)[C@H]1C[C@]3(CC[N@H+]1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O ZINC000017249030 563021827 /nfs/dbraw/zinc/02/18/27/563021827.db2.gz JAYCKXDLLPVWKA-CJFMBICVSA-N 1 1 449.507 3.151 1 0 IGAFMO Cc1c2c(c(C)c(OC(=O)[C@@H]([NH3+])C(C)C)c1C)C[C@H](CCn1ccc(=O)c(O)c1C)O2 ZINC000026994340 563038911 /nfs/dbraw/zinc/03/89/11/563038911.db2.gz NLIHGRROPOICNL-PXNSSMCTSA-N 1 1 428.529 3.070 1 0 IGAFMO Cc1c2c(c(C)c(OC(=O)[C@H]([NH3+])C(C)C)c1C)C[C@H](CCn1ccc(=O)c(O)c1C)O2 ZINC000026994335 563038924 /nfs/dbraw/zinc/03/89/24/563038924.db2.gz NLIHGRROPOICNL-FXAWDEMLSA-N 1 1 428.529 3.070 1 0 IGAFMO Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C[NH3+])c(C)c34)c2F)[nH]1 ZINC000029134443 563076120 /nfs/dbraw/zinc/07/61/20/563076120.db2.gz SJDOZKJTMVUAKV-GFCCVEGCSA-N 1 1 427.436 3.028 1 0 IGAFMO CCc1ccc2c(=O)cc(C(=O)NC3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)oc2c1 ZINC000036126712 563091209 /nfs/dbraw/zinc/09/12/09/563091209.db2.gz DOYKZJFYZSSDTP-UHFFFAOYSA-N 1 1 434.492 3.479 1 0 IGAFMO Cc1ccc(CNC(=O)c2cn(C)c3oc(C[N@H+](C)C[C@@H](O)c4ccco4)cc3c2=O)cc1 ZINC000040935966 563112744 /nfs/dbraw/zinc/11/27/44/563112744.db2.gz NTTFVKRQYOIKFA-OAQYLSRUSA-N 1 1 449.507 3.128 1 0 IGAFMO Cc1ccc(CNC(=O)c2cn(C)c3oc(C[N@@H+](C)C[C@@H](O)c4ccco4)cc3c2=O)cc1 ZINC000040935966 563112745 /nfs/dbraw/zinc/11/27/45/563112745.db2.gz NTTFVKRQYOIKFA-OAQYLSRUSA-N 1 1 449.507 3.128 1 0 IGAFMO Brc1ccc2ncnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000040954439 563114488 /nfs/dbraw/zinc/11/44/88/563114488.db2.gz XYYCMFDGHSYCOP-UHFFFAOYSA-N 1 1 427.302 3.443 1 0 IGAFMO O=C1CC[C@](c2cccnc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040976167 563115415 /nfs/dbraw/zinc/11/54/15/563115415.db2.gz KNJCWXBUFYMYIS-JOCHJYFZSA-N 1 1 442.357 3.431 1 0 IGAFMO O[C@@H](CNc1ccnc(Nc2cccc(OCCC[NH+]3CCOCC3)c2)n1)c1ccccc1 ZINC000045194019 563124152 /nfs/dbraw/zinc/12/41/52/563124152.db2.gz JQCBGQWPNZZHPN-QHCPKHFHSA-N 1 1 449.555 3.467 1 0 IGAFMO C[NH+]1CCN(c2ccc3c(c2)C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000066258812 563160360 /nfs/dbraw/zinc/16/03/60/563160360.db2.gz PGHNHVHDAUYQLJ-UHFFFAOYSA-N 1 1 435.549 3.373 1 0 IGAFMO O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)C[N@@H+]2Cc2cccc(F)c2)O1)NCC1CCCCC1 ZINC000095603741 563193575 /nfs/dbraw/zinc/19/35/75/563193575.db2.gz LWYACWLHCWNNJE-NEWJYFPISA-N 1 1 448.579 3.022 1 0 IGAFMO COc1cc(C(=O)OCCC[N@H+]2CCCN(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000095755700 563194487 /nfs/dbraw/zinc/19/44/87/563194487.db2.gz LCGPTBYKBNJRTM-UHFFFAOYSA-N 1 1 442.556 3.467 1 0 IGAFMO COc1cc(C(=O)OCCCN2CCC[N@H+](Cc3ccccc3)CC2)cc(OC)c1OC ZINC000095755700 563194489 /nfs/dbraw/zinc/19/44/89/563194489.db2.gz LCGPTBYKBNJRTM-UHFFFAOYSA-N 1 1 442.556 3.467 1 0 IGAFMO COc1cc(C(=O)OCCCN2CCC[N@@H+](Cc3ccccc3)CC2)cc(OC)c1OC ZINC000095755700 563194491 /nfs/dbraw/zinc/19/44/91/563194491.db2.gz LCGPTBYKBNJRTM-UHFFFAOYSA-N 1 1 442.556 3.467 1 0 IGAFMO CCNC(=O)c1ccc(N2CC[NH+](Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)c(C)c1 ZINC000096274109 563197030 /nfs/dbraw/zinc/19/70/30/563197030.db2.gz NDPXSBJMMOJZHP-SFHVURJKSA-N 1 1 436.556 3.095 1 0 IGAFMO Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH+]1 ZINC000096928376 563198343 /nfs/dbraw/zinc/19/83/43/563198343.db2.gz FINJJLMSVLCESC-UHFFFAOYSA-N 1 1 446.552 3.413 1 0 IGAFMO CC(C)(C)c1ccc(OC[C@@H](O)C[N@@H+](CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 ZINC000002710301 562929941 /nfs/dbraw/zinc/92/99/41/562929941.db2.gz VAEVNYQICFQOPN-GOTSBHOMSA-N 1 1 440.584 3.034 3 0 IGAFMO CN1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N[C@H]3CCc4ccccc43)n2)CC1 ZINC000013492559 562990731 /nfs/dbraw/zinc/99/07/31/562990731.db2.gz MAUFRWSTBICIPT-QFIPXVFZSA-N 1 1 445.571 3.083 1 0 IGAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2c1OCC2 ZINC000013559416 562993921 /nfs/dbraw/zinc/99/39/21/562993921.db2.gz KYNOZIAMNFYFPB-UHFFFAOYSA-N 1 1 436.512 3.418 1 0 IGAFMO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(F)cc32)C[C@H](C)[N@@H+]1C ZINC000013795951 563007310 /nfs/dbraw/zinc/00/73/10/563007310.db2.gz WPNMTAXEVMJVAQ-GASCZTMLSA-N 1 1 443.523 3.431 1 0 IGAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cccnc5sc4c3=O)C[C@@H]21 ZINC000013807893 563008743 /nfs/dbraw/zinc/00/87/43/563008743.db2.gz ZDURCTMHLQMEOA-KBXCAEBGSA-N 1 1 448.548 3.382 1 0 IGAFMO CN(C)[C@@H]1CC[N@H+](CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)C1 ZINC000022927358 563026156 /nfs/dbraw/zinc/02/61/56/563026156.db2.gz RPACETIDTVHRKQ-XMMPIXPASA-N 1 1 437.584 3.231 1 0 IGAFMO CN(C)[C@@H]1CC[N@@H+](CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)C1 ZINC000022927358 563026158 /nfs/dbraw/zinc/02/61/58/563026158.db2.gz RPACETIDTVHRKQ-XMMPIXPASA-N 1 1 437.584 3.231 1 0 IGAFMO CCN(CC)c1nnnn1-c1ccc(OC)c(C[NH2+][C@H]2CCCN[C@H]2c2ccccc2)c1 ZINC000025975046 563027860 /nfs/dbraw/zinc/02/78/60/563027860.db2.gz FZNTVQGDYPVXAL-GMAHTHKFSA-N 1 1 435.576 3.100 1 0 IGAFMO Fc1ccc([C@@H]2C[C@H]([NH+]3CCN(CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000026661367 563035019 /nfs/dbraw/zinc/03/50/19/563035019.db2.gz AVOSQJJHXGCJIZ-GMAHTHKFSA-N 1 1 442.579 3.349 1 0 IGAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000027988073 563048887 /nfs/dbraw/zinc/04/88/87/563048887.db2.gz HCFNBXFYJLTRRQ-FQEVSTJZSA-N 1 1 438.524 3.277 1 0 IGAFMO CCc1nnc([C@H]2C[C@]34C=C[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3[N@H+](C)CC[C@]624)o1 ZINC000028260113 563052440 /nfs/dbraw/zinc/05/24/40/563052440.db2.gz SEWPLOGFQRYTCX-ZZNKZRKUSA-N 1 1 435.524 3.029 1 0 IGAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028639877 563060102 /nfs/dbraw/zinc/06/01/02/563060102.db2.gz LOVHOTNEYGISBR-GOSISDBHSA-N 1 1 426.561 3.189 1 0 IGAFMO Oc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000029416292 563080094 /nfs/dbraw/zinc/08/00/94/563080094.db2.gz CUQKJOSTIUNQEU-IFKAHUTRSA-N 1 1 430.504 3.278 1 0 IGAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)N3CCC(O)CC3)c2)CC1 ZINC000029563855 563082495 /nfs/dbraw/zinc/08/24/95/563082495.db2.gz QOPODAWBTQRJNF-UHFFFAOYSA-N 1 1 437.584 3.393 1 0 IGAFMO Cc1ccc[nH+]c1N1CC=C(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1 ZINC000042889368 563115987 /nfs/dbraw/zinc/11/59/87/563115987.db2.gz DYXUIRJHJRVUJH-UHFFFAOYSA-N 1 1 425.432 3.459 1 0 IGAFMO CC[N@@H+]1CC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064532106 563154856 /nfs/dbraw/zinc/15/48/56/563154856.db2.gz HAEJRQCALNPDQI-GFCCVEGCSA-N 1 1 435.962 3.498 1 0 IGAFMO CC[N@H+]1CC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064532106 563154857 /nfs/dbraw/zinc/15/48/57/563154857.db2.gz HAEJRQCALNPDQI-GFCCVEGCSA-N 1 1 435.962 3.498 1 0 IGAFMO CN1CCN(CC[NH2+]Cc2cn(-c3ccc(F)cc3F)nc2Cc2ccccc2)CC1 ZINC000096938563 563199802 /nfs/dbraw/zinc/19/98/02/563199802.db2.gz PKRYWOLGVWLJLL-UHFFFAOYSA-N 1 1 425.527 3.078 1 0 IGAFMO CCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@H+](C)CC[C@]513 ZINC000001656901 562924056 /nfs/dbraw/zinc/92/40/56/562924056.db2.gz LOOHQOHHYOAWOS-YURBEMDOSA-N 1 1 425.569 3.467 1 0 IGAFMO COc1nccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2C ZINC000013559671 562993966 /nfs/dbraw/zinc/99/39/66/562993966.db2.gz GXENRQLSQOSEPS-UHFFFAOYSA-N 1 1 438.482 3.168 1 0 IGAFMO Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]315)Oc1ccccc1O4 ZINC000013734641 563002184 /nfs/dbraw/zinc/00/21/84/563002184.db2.gz HJKPRFHQSGEUNO-ZBCONREDSA-N 1 1 433.504 3.124 1 0 IGAFMO 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OC[C@@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802526 563008020 /nfs/dbraw/zinc/00/80/20/563008020.db2.gz OTAVQVGDKQYPNZ-AREMUKBSSA-N 1 1 444.583 3.469 1 0 IGAFMO Cc1cc(C)n(-c2cc(NC(=O)C[N@H+]3CC[C@H](OC(C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000014975565 563016870 /nfs/dbraw/zinc/01/68/70/563016870.db2.gz KGHBKXALSJLZKK-SFHVURJKSA-N 1 1 438.532 3.285 1 0 IGAFMO Cc1cc(C)n(-c2cc(NC(=O)C[N@@H+]3CC[C@H](OC(C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000014975565 563016872 /nfs/dbraw/zinc/01/68/72/563016872.db2.gz KGHBKXALSJLZKK-SFHVURJKSA-N 1 1 438.532 3.285 1 0 IGAFMO CCN1CC[NH+](CCCNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)CC1 ZINC000022795524 563025747 /nfs/dbraw/zinc/02/57/47/563025747.db2.gz KBFGOWZCZYESIQ-UHFFFAOYSA-N 1 1 436.556 3.185 1 0 IGAFMO COc1cc2[nH+]c(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC ZINC000025963685 563027721 /nfs/dbraw/zinc/02/77/21/563027721.db2.gz RNQYGMOUFHXINE-UHFFFAOYSA-N 1 1 443.507 3.345 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(OC[C@@](C)(O)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000027559888 563044159 /nfs/dbraw/zinc/04/41/59/563044159.db2.gz CTEBAMPXSHHIPC-XMMPIXPASA-N 1 1 438.528 3.122 1 0 IGAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2c(C)cc(C)cc2C)CCO1 ZINC000027706073 563045512 /nfs/dbraw/zinc/04/55/12/563045512.db2.gz KUUVTCZOYVTWFA-QGZVFWFLSA-N 1 1 431.964 3.487 1 0 IGAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2c(C)cc(C)cc2C)CCO1 ZINC000027706073 563045513 /nfs/dbraw/zinc/04/55/13/563045513.db2.gz KUUVTCZOYVTWFA-QGZVFWFLSA-N 1 1 431.964 3.487 1 0 IGAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2c1OCO2 ZINC000028004478 563049328 /nfs/dbraw/zinc/04/93/28/563049328.db2.gz LCMNOZWTNCADQP-UHFFFAOYSA-N 1 1 438.484 3.212 1 0 IGAFMO C[N@H+]1CCC[C@@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005385 563049377 /nfs/dbraw/zinc/04/93/77/563049377.db2.gz MPOASGQWTHRDQW-HYBUGGRVSA-N 1 1 439.003 3.409 1 0 IGAFMO O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC[N@@H+](CC2CC2)CC1 ZINC000028570220 563058987 /nfs/dbraw/zinc/05/89/87/563058987.db2.gz KXDRLFHCQVYWMZ-UHFFFAOYSA-N 1 1 434.515 3.211 1 0 IGAFMO O=C1CC[C@@](c2ccccn2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040430471 563103464 /nfs/dbraw/zinc/10/34/64/563103464.db2.gz KJOHICOVVWXUGM-QFIPXVFZSA-N 1 1 442.357 3.431 1 0 IGAFMO CCN(CC)C(=O)c1ccc(OCC[N@@H+](C)CCc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000040802324 563106865 /nfs/dbraw/zinc/10/68/65/563106865.db2.gz WLEFZQAAIZDEMY-UHFFFAOYSA-N 1 1 447.601 3.093 1 0 IGAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040879452 563109732 /nfs/dbraw/zinc/10/97/32/563109732.db2.gz WIZIUHWXARABLD-SFHVURJKSA-N 1 1 429.634 3.125 1 0 in-vivo IGAFMO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000040950818 563113896 /nfs/dbraw/zinc/11/38/96/563113896.db2.gz RADKAYOXSIZUCF-BJKOFHAPSA-N 1 1 439.600 3.301 1 0 IGAFMO COc1ccc(C(=O)NCc2cccc(C(=O)NCC[C@H]3CCC[N@@H+](C)C3)c2)cc1OC ZINC000045385925 563133832 /nfs/dbraw/zinc/13/38/32/563133832.db2.gz AQYDBKYCZFZNAF-GOSISDBHSA-N 1 1 439.556 3.096 1 0 IGAFMO Cc1cc(CN2CCN(c3c4nc(-c5ccc(C[NH3+])cc5)[nH]c4ncc3Cl)CC2)no1 ZINC000049046900 563136681 /nfs/dbraw/zinc/13/66/81/563136681.db2.gz BLVOITZPKDXRCK-UHFFFAOYSA-N 1 1 437.935 3.356 1 0 IGAFMO COc1ccc(C2=[NH+]c3cc(C(=O)NCCN4CCOCC4)ccc3CN2C(C)C)cc1 ZINC000049763292 563139343 /nfs/dbraw/zinc/13/93/43/563139343.db2.gz DKBOLPXXAXMNSZ-UHFFFAOYSA-N 1 1 436.556 3.060 1 0 IGAFMO CN(C)c1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)cn1 ZINC000058655311 563145969 /nfs/dbraw/zinc/14/59/69/563145969.db2.gz YSVIIUBIAQWFIX-UXHICEINSA-N 1 1 441.539 3.457 1 0 IGAFMO O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000064245779 563152466 /nfs/dbraw/zinc/15/24/66/563152466.db2.gz WZOMICPSISNAGQ-VWLOTQADSA-N 1 1 437.971 3.396 1 0 IGAFMO C[N@@H+](C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccccc2)CC1 ZINC000066260024 563160678 /nfs/dbraw/zinc/16/06/78/563160678.db2.gz DBKKWYIWYDMXMI-XMMPIXPASA-N 1 1 441.526 3.041 1 0 IGAFMO CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000066260024 563160680 /nfs/dbraw/zinc/16/06/80/563160680.db2.gz DBKKWYIWYDMXMI-XMMPIXPASA-N 1 1 441.526 3.041 1 0 IGAFMO O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1 ZINC000073222881 563170804 /nfs/dbraw/zinc/17/08/04/563170804.db2.gz LZTBBMYTELVXQM-FQEVSTJZSA-N 1 1 436.531 3.262 1 0 IGAFMO O=C(NCCCC[N@@H+](CCCNC(=O)C(F)(F)F)Cc1ccccc1)C(F)(F)F ZINC000005834343 562944998 /nfs/dbraw/zinc/94/49/98/562944998.db2.gz ZACILCKCVNLYDB-UHFFFAOYSA-N 1 1 427.389 3.016 1 0 IGAFMO CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)C[N@@H+]1CCCC[C@@H]1C(=O)NC(C)(C)C ZINC000005885546 562945254 /nfs/dbraw/zinc/94/52/54/562945254.db2.gz NLIMJYNLARWQCI-PZJWPPBQSA-N 1 1 431.621 3.278 1 0 IGAFMO O=C(NC[C@H]1CCCO1)[C@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000008017473 562948845 /nfs/dbraw/zinc/94/88/45/562948845.db2.gz LOROWHOBQMIPAH-NZQKXSOJSA-N 1 1 433.556 3.170 3 0 IGAFMO O=S(=O)(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2ccccc2c1 ZINC000012069077 562980621 /nfs/dbraw/zinc/98/06/21/562980621.db2.gz GECSMEHFOVHAAO-UHFFFAOYSA-N 1 1 427.545 3.470 1 0 IGAFMO COc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCCCOCCCOc1ccccc1 ZINC000013532909 562992154 /nfs/dbraw/zinc/99/21/54/562992154.db2.gz JPRNWMXRFQENNV-UHFFFAOYSA-N 1 1 438.528 3.495 1 0 IGAFMO C[N@@H+](CCCN1C(=O)CS[C@@H]1c1ccc(O)cc1)CCOc1ccc2c(c1)OCO2 ZINC000013799707 563007580 /nfs/dbraw/zinc/00/75/80/563007580.db2.gz BDYOAEIUBPMJJM-JOCHJYFZSA-N 1 1 430.526 3.096 1 0 IGAFMO C[NH+]1CCN(C(=O)c2ccc3cc(-c4csc(-c5ccncc5)n4)c(=O)[nH]c3c2)CC1 ZINC000014974728 563016799 /nfs/dbraw/zinc/01/67/99/563016799.db2.gz GFPPBUZAOLMYKX-UHFFFAOYSA-N 1 1 431.521 3.101 1 0 IGAFMO COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2C[N@H+](Cc3ccccc3)C[C@H](C1)N2C ZINC000022936651 563026399 /nfs/dbraw/zinc/02/63/99/563026399.db2.gz SPDXQDFDPSVUIM-AYHJJNSGSA-N 1 1 428.964 3.008 1 0 IGAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(F)c4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950356 563069523 /nfs/dbraw/zinc/06/95/23/563069523.db2.gz QNUFECZBPWNNOE-YOSAUDMPSA-N 1 1 437.559 3.218 1 0 IGAFMO CN(C[C@@](C)(CCN1CC[C@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038321306 563097391 /nfs/dbraw/zinc/09/73/91/563097391.db2.gz BGPCWZSXSNZJJJ-NQHRYMMQSA-N 1 1 441.641 3.339 1 0 IGAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCc1ccccn1)ccc2O ZINC000040475209 563104038 /nfs/dbraw/zinc/10/40/38/563104038.db2.gz MKDMLTIBBAPWDS-UHFFFAOYSA-N 1 1 433.599 3.205 1 0 IGAFMO COc1ccc(OCCCC[N@@H+](C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049013932 563135264 /nfs/dbraw/zinc/13/52/64/563135264.db2.gz KGDXXTYUOFDFPN-QHCPKHFHSA-N 1 1 446.498 3.244 1 0 IGAFMO CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(C[NH+]4CCOCC4)cc3)n2)cc1 ZINC000049014335 563135341 /nfs/dbraw/zinc/13/53/41/563135341.db2.gz SQBKHFJXBMLBCK-UHFFFAOYSA-N 1 1 439.541 3.091 1 0 IGAFMO COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000058482415 563143490 /nfs/dbraw/zinc/14/34/90/563143490.db2.gz HIHIEFXWVUQDNZ-LLHRYVPHSA-N 1 1 449.591 3.337 1 0 IGAFMO CC(C)(C)OC(=O)C[NH+]1CCC(CNC(=O)c2c3ccccc3n3c2OCCC3)CC1 ZINC000066251417 563159969 /nfs/dbraw/zinc/15/99/69/563159969.db2.gz FKPXNPDXTUQVRM-UHFFFAOYSA-N 1 1 427.545 3.207 1 0 IGAFMO COc1ccc2c(c1)n(C)c1c2C2(C[NH+](C)C2)CN(C(=O)Nc2cccc(F)c2)[C@H]1CO ZINC000095868703 563194665 /nfs/dbraw/zinc/19/46/65/563194665.db2.gz GPNMEXOZQNVNTB-FQEVSTJZSA-N 1 1 438.503 3.090 1 0 IGAFMO Cc1cc(C(=O)NC2CC2)ccc1N1CC[NH+](Cc2cc(C)c3c(c2)NC(=O)[C@H](C)O3)CC1 ZINC000096274107 563197021 /nfs/dbraw/zinc/19/70/21/563197021.db2.gz FTXDIDQGGXAUGE-SFHVURJKSA-N 1 1 448.567 3.237 1 0 IGAFMO Cc1c2cnn(CC(=O)NCCC[N@@H+]3CCCC[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965390 562966335 /nfs/dbraw/zinc/96/63/35/562966335.db2.gz PGFIKVNLZZNKPS-LJQANCHMSA-N 1 1 449.599 3.244 3 0 IGAFMO O=C(NC[C@H]1CCCO1)[C@@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000012469691 562982233 /nfs/dbraw/zinc/98/22/33/562982233.db2.gz LOROWHOBQMIPAH-NFBKMPQASA-N 1 1 433.556 3.170 3 0 IGAFMO C[NH+]1CCN(C(=O)C2=C[C@@H](c3csc4ccccc34)C[C@@H](OCCCCO)O2)CC1 ZINC000013656894 562999430 /nfs/dbraw/zinc/99/94/30/562999430.db2.gz WBDAOHPJAXLIHH-VGSWGCGISA-N 1 1 430.570 3.178 3 0 IGAFMO CC[C@@H]1[C@@H](CC)N(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CCN1C(=O)c1ccco1 ZINC000013826102 563010509 /nfs/dbraw/zinc/01/05/09/563010509.db2.gz XUILCHHAFRZYQV-IAGOWNOFSA-N 1 1 439.516 3.342 1 0 IGAFMO COc1cc(-c2n[nH]cc2CN2CC[NH+](Cc3cccs3)CC2)cc(OC)c1OC ZINC000022912998 563025704 /nfs/dbraw/zinc/02/57/04/563025704.db2.gz LDSQQVOLCJYRTN-UHFFFAOYSA-N 1 1 428.558 3.482 3 0 IGAFMO CC[C@]12CCC[N@H+]3C[C@H](OC(C)=O)[C@@]4(c5ccccc5N=C4[C@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027206636 563040829 /nfs/dbraw/zinc/04/08/29/563040829.db2.gz CQKCCFYSSWAGLK-TZUGMZLSSA-N 1 1 430.932 3.371 1 0 IGAFMO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2ccccc2Cl)C1 ZINC000029125952 563074479 /nfs/dbraw/zinc/07/44/79/563074479.db2.gz GROJRJSDQTZSOV-QGZVFWFLSA-N 1 1 439.865 3.479 1 0 IGAFMO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccccc2Cl)C1 ZINC000029125952 563074480 /nfs/dbraw/zinc/07/44/80/563074480.db2.gz GROJRJSDQTZSOV-QGZVFWFLSA-N 1 1 439.865 3.479 1 0 IGAFMO COC(=O)[C@@]12CCC[N@H+]1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386526 563094536 /nfs/dbraw/zinc/09/45/36/563094536.db2.gz YVBVKNMVGHAJND-KTIHBUSBSA-N 1 1 438.911 3.300 3 0 IGAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3c2cccc3F)CC1)NC(=O)c1ccc(F)c(F)c1 ZINC000040423413 563102701 /nfs/dbraw/zinc/10/27/01/563102701.db2.gz XJRPOXWRHJABGE-ZDUSSCGKSA-N 1 1 432.446 3.202 1 0 IGAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040879448 563109738 /nfs/dbraw/zinc/10/97/38/563109738.db2.gz WIZIUHWXARABLD-GOSISDBHSA-N 1 1 429.634 3.125 1 0 in-vivo IGAFMO O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000064245778 563152501 /nfs/dbraw/zinc/15/25/01/563152501.db2.gz WZOMICPSISNAGQ-RUZDIDTESA-N 1 1 437.971 3.396 1 0 IGAFMO COc1cc(OC)c([C@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)n[nH]1 ZINC000064348855 563152721 /nfs/dbraw/zinc/15/27/21/563152721.db2.gz GJCPFXOLPBUQTP-KSSFIOAISA-N 1 1 427.476 3.386 1 0 IGAFMO COc1cc(OC)c([C@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)[nH]n1 ZINC000064348855 563152722 /nfs/dbraw/zinc/15/27/22/563152722.db2.gz GJCPFXOLPBUQTP-KSSFIOAISA-N 1 1 427.476 3.386 1 0 IGAFMO COc1cc(OC)c([C@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)[nH]n1 ZINC000064348855 563152723 /nfs/dbraw/zinc/15/27/23/563152723.db2.gz GJCPFXOLPBUQTP-KSSFIOAISA-N 1 1 427.476 3.386 1 0 IGAFMO CC[C@@H]1[C@@H](/C(=C/OC)C(=O)OC)C[C@@H]2[N@H+](CC[C@]23C(=O)Nc2ccccc23)[C@H]1CC(C)=O ZINC000066076696 563157591 /nfs/dbraw/zinc/15/75/91/563157591.db2.gz VWNYHBABHBBFQC-DSJWJIGVSA-N 1 1 440.540 3.048 1 0 IGAFMO C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCCCc3ccccc3)CC2)cc1 ZINC000084739098 563178874 /nfs/dbraw/zinc/17/88/74/563178874.db2.gz WOFVKXAEDONAOH-UHFFFAOYSA-N 1 1 427.570 3.140 1 0 IGAFMO COc1ccc(-c2[nH]nc(NC(=O)CCCC[N@H+]3CCCN(C(C)=O)CC3)c2C)cc1 ZINC000084741230 563179087 /nfs/dbraw/zinc/17/90/87/563179087.db2.gz AWJOXQPKTMMFHH-UHFFFAOYSA-N 1 1 427.549 3.057 1 0 IGAFMO C[N@H+]1CCC[C@@H]1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1 ZINC000095573381 563185015 /nfs/dbraw/zinc/18/50/15/563185015.db2.gz TVNOCBBPVJZFOJ-GOSISDBHSA-N 1 1 429.590 3.033 1 0 IGAFMO C[NH+]1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(-c4ccccc4)c3n2)CC1 ZINC000004239082 536427238 /nfs/dbraw/zinc/42/72/38/536427238.db2.gz YXAWTMOSTYTQQX-UHFFFAOYSA-N 1 1 432.915 3.248 1 0 IGAFMO C[N@@H+](CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1 ZINC000003670356 562937632 /nfs/dbraw/zinc/93/76/32/562937632.db2.gz NGXRLEJZSULCKG-VWLOTQADSA-N 1 1 430.508 3.132 3 0 IGAFMO CC[C@@H]1C[N@H+]2CC[C@]3(OC)c4c(cccc4OC)N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473312 562988255 /nfs/dbraw/zinc/98/82/55/562988255.db2.gz HDYBGDSGVPXPCV-WXRNRAEGSA-N 1 1 428.529 3.447 1 0 IGAFMO CN1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N[C@@H]3CCc4ccccc43)n2)CC1 ZINC000013492558 562990697 /nfs/dbraw/zinc/99/06/97/562990697.db2.gz MAUFRWSTBICIPT-JOCHJYFZSA-N 1 1 445.571 3.083 1 0 IGAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(O)cc3)C1)CC2 ZINC000013558949 562993649 /nfs/dbraw/zinc/99/36/49/562993649.db2.gz NXFMRYWPEDWXSN-IBGZPJMESA-N 1 1 440.540 3.341 1 0 IGAFMO CCC[N@@H+](CCCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 ZINC000013737105 563002435 /nfs/dbraw/zinc/00/24/35/563002435.db2.gz AQJAKCNEOWYUTG-LJQANCHMSA-N 1 1 432.586 3.388 1 0 IGAFMO COc1ccc2c3c1O[C@]1(C)[C@@]34CC[N@@H+](C)[C@@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)ccc(O)c12 ZINC000017214553 563021746 /nfs/dbraw/zinc/02/17/46/563021746.db2.gz QMJLOWCMXXVLQW-FUWIRAOVSA-N 1 1 433.504 3.119 1 0 IGAFMO COc1ccc2c3c1O[C@]1(C)[C@@]34CC[N@H+](C)[C@@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)ccc(O)c12 ZINC000017214553 563021747 /nfs/dbraw/zinc/02/17/47/563021747.db2.gz QMJLOWCMXXVLQW-FUWIRAOVSA-N 1 1 433.504 3.119 1 0 IGAFMO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](C/C=C/c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930647 563026244 /nfs/dbraw/zinc/02/62/44/563026244.db2.gz WZOMJNATDSYQHS-JYGBHNECSA-N 1 1 449.551 3.146 1 0 IGAFMO COc1ccc(Br)cc1C1=N[C@@H](C[NH+]2CCN(c3ccccc3)CC2)CO1 ZINC000026572361 563033357 /nfs/dbraw/zinc/03/33/57/563033357.db2.gz LKDKZDZBTSCLCY-KRWDZBQOSA-N 1 1 430.346 3.425 1 0 IGAFMO C[N@H+](Cc1ccc2cc(Cl)ccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026962490 563038316 /nfs/dbraw/zinc/03/83/16/563038316.db2.gz YHNQTLRSFJOOEO-IBGZPJMESA-N 1 1 449.960 3.131 1 0 IGAFMO Cn1nnnc1-c1cccc(NC(=O)NCCC[N@H+]2CCC[C@@H](c3ccc(F)cc3)C2)c1 ZINC000028332689 563052591 /nfs/dbraw/zinc/05/25/91/563052591.db2.gz ZSIXZKCCHQEIRD-LJQANCHMSA-N 1 1 437.523 3.407 1 0 IGAFMO COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CN3CC[NH+](C)CC3)ccc2c1 ZINC000029318729 563077735 /nfs/dbraw/zinc/07/77/35/563077735.db2.gz YWODZLCRMGQTGJ-LJQANCHMSA-N 1 1 442.556 3.066 1 0 IGAFMO Oc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029410000 563079799 /nfs/dbraw/zinc/07/97/99/563079799.db2.gz HOGHXUGIFWBWRC-UAZYKBCHSA-N 1 1 430.504 3.278 1 0 IGAFMO COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935709 563112687 /nfs/dbraw/zinc/11/26/87/563112687.db2.gz ZJODRBGRKHPTDB-UHFFFAOYSA-N 1 1 427.455 3.116 1 0 IGAFMO C[N@H+]1CCC[C@H](C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533851 563143992 /nfs/dbraw/zinc/14/39/92/563143992.db2.gz MPOASGQWTHRDQW-RDPSFJRHSA-N 1 1 439.003 3.409 1 0 IGAFMO CC(C)(O)[C@@H]1C[NH2+]C[C@H]1Nc1nc(-c2cc(-c3cc[nH]n3)ccc2O)nc2ccccc21 ZINC000066101858 563158354 /nfs/dbraw/zinc/15/83/54/563158354.db2.gz SILRSPQRNMXQEN-YLJYHZDGSA-N 1 1 430.512 3.163 1 0 IGAFMO COc1ccc(-n2nnnc2[C@@H](C2CC2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000072141147 563164651 /nfs/dbraw/zinc/16/46/51/563164651.db2.gz IHONVXCPIIHWGQ-GGXQVSFTSA-N 1 1 430.556 3.453 3 0 IGAFMO O=S(=O)(NCCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc21 ZINC000073280994 563171837 /nfs/dbraw/zinc/17/18/37/563171837.db2.gz ITCVJASVKBSFRP-UHFFFAOYSA-N 1 1 444.988 3.379 1 0 IGAFMO CCOc1cccc(C[N@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000095573408 563185004 /nfs/dbraw/zinc/18/50/04/563185004.db2.gz OXUOUFYCNLPKRL-HTAPYJJXSA-N 1 1 433.549 3.302 1 0 IGAFMO CN(CC[NH+](C)C)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc21 ZINC000095585981 563189079 /nfs/dbraw/zinc/18/90/79/563189079.db2.gz RMLVHGIFSMSTPF-OAQYLSRUSA-N 1 1 433.535 3.399 1 0 IGAFMO COc1cc2[nH+]c(N(C)[C@@H]3CCCC[C@H]3N(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000013826086 563010530 /nfs/dbraw/zinc/01/05/30/563010530.db2.gz HZNHGMXFMGRNNC-IAGOWNOFSA-N 1 1 439.516 3.342 1 0 IGAFMO COC(=O)[C@@H]1C[C@@H]([NH2+]Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CN1 ZINC000026719957 563035490 /nfs/dbraw/zinc/03/54/90/563035490.db2.gz BIOAAXSNIUOSRQ-QUCCMNQESA-N 1 1 436.556 3.433 1 0 IGAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950353 563069546 /nfs/dbraw/zinc/06/95/46/563069546.db2.gz CHLMCHGGCOWFHI-YOSAUDMPSA-N 1 1 437.559 3.218 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(C(=O)N4[C@@H](C)CCC[C@@H]4C)CC3)nc(N)c2cc1OC ZINC000029222573 563076804 /nfs/dbraw/zinc/07/68/04/563076804.db2.gz BNELLZJFEBVBPQ-GJZGRUSLSA-N 1 1 427.549 3.235 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1 ZINC000035861758 563090302 /nfs/dbraw/zinc/09/03/02/563090302.db2.gz KWGHMJGFVYVORH-UHFFFAOYSA-N 1 1 442.418 3.194 1 0 IGAFMO C[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000038513720 563097971 /nfs/dbraw/zinc/09/79/71/563097971.db2.gz USGWILIMLVFFGV-LBPRGKRZSA-N 1 1 435.962 3.498 1 0 IGAFMO C[N@H+]1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000038513720 563097972 /nfs/dbraw/zinc/09/79/72/563097972.db2.gz USGWILIMLVFFGV-LBPRGKRZSA-N 1 1 435.962 3.498 1 0 IGAFMO COc1ccc(C(=O)NCc2cccc(C(=O)NCC[C@@H]3CCC[N@@H+](C)C3)c2)cc1OC ZINC000045385929 563133838 /nfs/dbraw/zinc/13/38/38/563133838.db2.gz AQYDBKYCZFZNAF-SFHVURJKSA-N 1 1 439.556 3.096 1 0 IGAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000072139569 563164386 /nfs/dbraw/zinc/16/43/86/563164386.db2.gz MSSVPLXKRPFKDV-HNNXBMFYSA-N 1 1 435.503 3.405 1 0 IGAFMO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1 ZINC000073222879 563170766 /nfs/dbraw/zinc/17/07/66/563170766.db2.gz LZTBBMYTELVXQM-HXUWFJFHSA-N 1 1 436.531 3.262 1 0 IGAFMO Cc1cc2c(ccc(Oc3ncnn4cc(OCC[N@H+]5CC[C@H](O)C5)c(C)c34)c2F)[nH]1 ZINC000013684252 563001123 /nfs/dbraw/zinc/00/11/23/563001123.db2.gz QGLWIDUCGVENCV-HNNXBMFYSA-N 1 1 425.464 3.204 1 0 IGAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4cccc(Cl)c4c3=O)C[C@@H]21 ZINC000013863033 563013172 /nfs/dbraw/zinc/01/31/72/563013172.db2.gz KFPKZTLATJJXHG-WMLDXEAASA-N 1 1 425.916 3.426 1 0 IGAFMO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C/c4ccccc4)CC3)[C@H]1CO2 ZINC000022930650 563026312 /nfs/dbraw/zinc/02/63/12/563026312.db2.gz WZOMJNATDSYQHS-RWUVCDOXSA-N 1 1 449.551 3.146 1 0 IGAFMO COC(=O)[C@@H]1C[C@H]([NH2+]Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CN1 ZINC000026719961 563035569 /nfs/dbraw/zinc/03/55/69/563035569.db2.gz BIOAAXSNIUOSRQ-ICSRJNTNSA-N 1 1 436.556 3.433 1 0 IGAFMO COc1cc2[nH+]c(N(C)CCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000027628138 563044743 /nfs/dbraw/zinc/04/47/43/563044743.db2.gz OWJGAVHQAXPOIA-UHFFFAOYSA-N 1 1 427.505 3.201 1 0 IGAFMO O=C1N[C@@H](Cc2ccc3[nH]cc(CC[N@@H+]4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1 ZINC000027761021 563046925 /nfs/dbraw/zinc/04/69/25/563046925.db2.gz DZFRWAZJFQMVAM-GMAHTHKFSA-N 1 1 432.568 3.473 1 0 IGAFMO O=C1N[C@@H](Cc2ccc3[nH]cc(CC[N@H+]4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1 ZINC000027761021 563046926 /nfs/dbraw/zinc/04/69/26/563046926.db2.gz DZFRWAZJFQMVAM-GMAHTHKFSA-N 1 1 432.568 3.473 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)cc(F)c2o1 ZINC000036351856 563093430 /nfs/dbraw/zinc/09/34/30/563093430.db2.gz ZHAIUYZIOBMBRX-UHFFFAOYSA-N 1 1 442.418 3.194 1 0 IGAFMO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532)c1ccccc1 ZINC000040406821 563101315 /nfs/dbraw/zinc/10/13/15/563101315.db2.gz GCLQMLGXNNHFSE-JXHGYLODSA-N 1 1 445.515 3.390 1 0 IGAFMO CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([NH+]2CCC2)CC1 ZINC000040874107 563109285 /nfs/dbraw/zinc/10/92/85/563109285.db2.gz WITNMAGOLNNLJI-UHFFFAOYSA-N 1 1 448.416 3.003 1 0 IGAFMO Cn1cccc1C(=O)NCCc1ccc(OC[C@@H]2CCC[N@@H+](C)C2)c(Br)c1 ZINC000043075421 563118216 /nfs/dbraw/zinc/11/82/16/563118216.db2.gz KQZMWZKPXWBEHF-QGZVFWFLSA-N 1 1 434.378 3.481 1 0 IGAFMO C[C@H]1C[N@@H+](Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000045245420 563126499 /nfs/dbraw/zinc/12/64/99/563126499.db2.gz SNCRCEGCQVMUBS-KXBFYZLASA-N 1 1 429.528 3.413 1 0 IGAFMO CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c(O)cc1O ZINC000058574677 563144786 /nfs/dbraw/zinc/14/47/86/563144786.db2.gz AMUHXLKGSWMZEA-UHFFFAOYSA-N 1 1 440.540 3.478 1 0 IGAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C(C)=C/c4cccs4)CC3)nc(N)c2cc1OC ZINC000095540144 563180747 /nfs/dbraw/zinc/18/07/47/563180747.db2.gz ATXUAEUPFPIXTL-SDNWHVSQSA-N 1 1 439.541 3.043 1 0 IGAFMO COC(=O)[C@@H]1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]([C@H]1CO)[N@@H+]2CC1CCCC1 ZINC000095880974 563194945 /nfs/dbraw/zinc/19/49/45/563194945.db2.gz HYFNOMSTZBWCAG-UVMVBKAHSA-N 1 1 448.563 3.346 1 0 IGAFMO C[N@@H+](CCNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1 ZINC000012835626 562983183 /nfs/dbraw/zinc/98/31/83/562983183.db2.gz CAFNIKCHZMPTLO-OAQYLSRUSA-N 1 1 427.976 3.369 3 0 IGAFMO C[NH+]1CCN(C(=O)C2=C[C@@H](C3CCCCC3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 ZINC000013656940 562999443 /nfs/dbraw/zinc/99/94/43/562999443.db2.gz ZSMKKCQOPNRRTC-VWNXMTODSA-N 1 1 428.573 3.296 3 0 IGAFMO COc1ccc(CC[N@@H+](C)CCC[C@@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC ZINC000013780772 563006562 /nfs/dbraw/zinc/00/65/62/563006562.db2.gz SIAXBMJNTBTIQF-IBGZPJMESA-N 1 1 442.512 3.129 1 0 IGAFMO CC(C)[N@H+](Cc1ccc2ccccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026962861 563038346 /nfs/dbraw/zinc/03/83/46/563038346.db2.gz WSLGWVZNWPUSLS-OAQYLSRUSA-N 1 1 443.569 3.257 1 0 IGAFMO COc1c2occc2c(OC)c2c(=O)c(CN3CC[NH+](C)CC3)c(-c3cccnc3)oc12 ZINC000028712693 563062966 /nfs/dbraw/zinc/06/29/66/563062966.db2.gz RRLAGHBPHZEZGF-UHFFFAOYSA-N 1 1 435.480 3.366 1 0 IGAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818166 563064959 /nfs/dbraw/zinc/06/49/59/563064959.db2.gz DTDLOHYXZTWBHO-AREMUKBSSA-N 1 1 437.584 3.206 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036126726 563091229 /nfs/dbraw/zinc/09/12/29/563091229.db2.gz UDROTHQORZMMBF-UHFFFAOYSA-N 1 1 438.455 3.098 1 0 IGAFMO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1C[N@@H+]1CC[C@H](O)C1 ZINC000036221137 563092113 /nfs/dbraw/zinc/09/21/13/563092113.db2.gz FWOHZFVTZAFRGX-MGPUTAFESA-N 1 1 435.351 3.434 1 0 IGAFMO CN1CC[NH+](CCOc2ccc(-c3cnc4c(-c5ccncc5F)cnn4c3)cc2)CC1 ZINC000040395586 563100803 /nfs/dbraw/zinc/10/08/03/563100803.db2.gz NZQQJFKFNKHJRT-UHFFFAOYSA-N 1 1 432.503 3.224 1 0 IGAFMO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CC[NH+]3CCOCC3)c1cc2-c1ccccc1 ZINC000040422264 563102406 /nfs/dbraw/zinc/10/24/06/563102406.db2.gz BCPILSQMLBGEMM-UHFFFAOYSA-N 1 1 441.487 3.383 1 0 IGAFMO CC[N@H+]1CCCC12CCN(C(=O)c1cc(Cc3n[nH]c(=O)c(C)c3C)ccc1F)CC2 ZINC000045354854 563132527 /nfs/dbraw/zinc/13/25/27/563132527.db2.gz AQCWHKJBXKYCNT-UHFFFAOYSA-N 1 1 426.536 3.207 1 0 IGAFMO CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2cccc3ccccc32)C[C@@H](CO)O1 ZINC000061904997 563148250 /nfs/dbraw/zinc/14/82/50/563148250.db2.gz ACSBDKNWPYTXGO-RBBKRZOGSA-N 1 1 446.555 3.439 3 0 IGAFMO CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2cccc3ccccc32)C[C@@H](CO)O1 ZINC000061904997 563148253 /nfs/dbraw/zinc/14/82/53/563148253.db2.gz ACSBDKNWPYTXGO-RBBKRZOGSA-N 1 1 446.555 3.439 3 0 IGAFMO [NH2+]=C1N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1OC[C@H](OCC3CC3)C[C@@H]12 ZINC000095571842 563184619 /nfs/dbraw/zinc/18/46/19/563184619.db2.gz ZPBOQODCXCRRAT-GUBFDYSESA-N 1 1 441.915 3.492 1 0 IGAFMO COc1ccc(-c2cc(NC(=O)CCCCC[N@H+]3CCCN(C(C)=O)CC3)n[nH]2)cc1 ZINC000095577539 563186365 /nfs/dbraw/zinc/18/63/65/563186365.db2.gz UOQVYOAAKMRFAF-UHFFFAOYSA-N 1 1 427.549 3.138 1 0 IGAFMO Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CCN(C)CC2)cc1 ZINC000096938980 563199875 /nfs/dbraw/zinc/19/98/75/563199875.db2.gz IEAYGPILWPRSDR-UHFFFAOYSA-N 1 1 425.527 3.463 1 0 IGAFMO CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CCCF)[C@H]2O5 ZINC000006491031 562946848 /nfs/dbraw/zinc/94/68/48/562946848.db2.gz XNKPKLJCHQDNQO-AEXPAKOBSA-N 1 1 431.548 3.337 1 0 IGAFMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000011818777 562979426 /nfs/dbraw/zinc/97/94/26/562979426.db2.gz AGNZLEKQHABLKD-HNNXBMFYSA-N 1 1 447.919 3.103 3 0 IGAFMO C[NH+]1CCN(C(=O)C2=C[C@H](C3CCCCC3)C[C@H](OCc3ccc(CO)cc3)O2)CC1 ZINC000013656888 562999436 /nfs/dbraw/zinc/99/94/36/562999436.db2.gz ZSMKKCQOPNRRTC-LADGPHEKSA-N 1 1 428.573 3.296 3 0 IGAFMO COC(=O)c1ccc(NC2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)cc1 ZINC000027524820 563043183 /nfs/dbraw/zinc/04/31/83/563043183.db2.gz XITSFOBGSUWOPD-UHFFFAOYSA-N 1 1 437.500 3.097 1 0 IGAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000027988068 563048857 /nfs/dbraw/zinc/04/88/57/563048857.db2.gz HCFNBXFYJLTRRQ-HXUWFJFHSA-N 1 1 438.524 3.277 1 0 IGAFMO C=Cc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 ZINC000029125695 563074506 /nfs/dbraw/zinc/07/45/06/563074506.db2.gz CSUBHSWAYVZCDK-GOSISDBHSA-N 1 1 446.473 3.051 1 0 IGAFMO CS(=O)(=O)c1ccc(-c2noc([C@H](CCO)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1 ZINC000029126620 563074721 /nfs/dbraw/zinc/07/47/21/563074721.db2.gz LXJJZJQWGZOQFP-PBHICJAKSA-N 1 1 443.928 3.384 1 0 IGAFMO O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000040424103 563102869 /nfs/dbraw/zinc/10/28/69/563102869.db2.gz RWKVCPAZCDQBDS-IBGZPJMESA-N 1 1 431.458 3.370 1 0 IGAFMO O=C(NCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1 ZINC000040896795 563110476 /nfs/dbraw/zinc/11/04/76/563110476.db2.gz WFSVIFFWDRTKKQ-UHFFFAOYSA-N 1 1 434.565 3.060 1 0 IGAFMO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cn5cc(F)ccc5n4)CC3)c2c1 ZINC000045323228 563130657 /nfs/dbraw/zinc/13/06/57/563130657.db2.gz KVGGYVKJTJZGJS-DEOSSOPVSA-N 1 1 449.530 3.318 1 0 IGAFMO COc1cccc([C@]2(O)c3ccccc3Oc3cc(C(=O)N4CC[NH+](C)CC4)ccc32)c1 ZINC000045385889 563133834 /nfs/dbraw/zinc/13/38/34/563133834.db2.gz OMHRGBNLERTVTJ-SANMLTNESA-N 1 1 430.504 3.473 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@@H]4CC[N@@H+](C)[C@H]4CO)c(OC)cc3OC)[nH]n2)cc1 ZINC000058541722 563144298 /nfs/dbraw/zinc/14/42/98/563144298.db2.gz GENLJWUZXVGFPA-APWZRJJASA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@@H]4CC[N@H+](C)[C@H]4CO)c(OC)cc3OC)n[nH]2)cc1 ZINC000058541722 563144300 /nfs/dbraw/zinc/14/43/00/563144300.db2.gz GENLJWUZXVGFPA-APWZRJJASA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@@H]4CC[N@@H+](C)[C@H]4CO)c(OC)cc3OC)n[nH]2)cc1 ZINC000058541722 563144302 /nfs/dbraw/zinc/14/43/02/563144302.db2.gz GENLJWUZXVGFPA-APWZRJJASA-N 1 1 439.512 3.255 1 0 IGAFMO Cc1nc2nc(C(=O)NCCc3cnc[nH]3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582951 563145136 /nfs/dbraw/zinc/14/51/36/563145136.db2.gz BXRCSZPNYWMUNQ-UHFFFAOYSA-N 1 1 444.326 3.166 1 0 IGAFMO CC(C)(O)[C@@H]1C[NH2+]C[C@H]1Nc1nc(-c2cc(-c3cn[nH]c3)ccc2O)nc2ccccc21 ZINC000066101855 563158408 /nfs/dbraw/zinc/15/84/08/563158408.db2.gz PFGYFVZBXUQRIS-UYAOXDASSA-N 1 1 430.512 3.163 1 0 IGAFMO COc1ccccc1N1CC[NH+](C/C=C/CNC(=O)c2cc(C)ccc2OCCF)CC1 ZINC000066124175 563159371 /nfs/dbraw/zinc/15/93/71/563159371.db2.gz FGFHFJJEESMBGK-AATRIKPKSA-N 1 1 441.547 3.460 1 0 IGAFMO Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(N)=[NH2+])c(Cl)c2)c1 ZINC000003591047 562936612 /nfs/dbraw/zinc/93/66/12/562936612.db2.gz QKGFTDAISIBIBV-UHFFFAOYSA-N 1 1 429.645 3.495 1 0 in-vivo IGAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000004035471 562941125 /nfs/dbraw/zinc/94/11/25/562941125.db2.gz MXMYVPDXUFOFOA-IBGZPJMESA-N 1 1 443.551 3.400 3 0 IGAFMO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2coc3ccccc3c2=O)CC1 ZINC000013526210 562991680 /nfs/dbraw/zinc/99/16/80/562991680.db2.gz TZFCALVMYKNULT-UHFFFAOYSA-N 1 1 435.524 3.134 1 0 IGAFMO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@@H+]2CC=CCC2)C1 ZINC000013832135 563011378 /nfs/dbraw/zinc/01/13/78/563011378.db2.gz NKZSMSGDVPNCJH-INIZCTEOSA-N 1 1 426.344 3.077 1 0 IGAFMO COc1cc2[nH+]c(N(C)CCCNC(=O)c3cc4ccccc4o3)nc(N)c2cc1OC ZINC000026503176 563032857 /nfs/dbraw/zinc/03/28/57/563032857.db2.gz AQCXPPPGZZIQNM-UHFFFAOYSA-N 1 1 435.484 3.232 1 0 IGAFMO O[C@H](Cn1cnc2cccnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576794 563033720 /nfs/dbraw/zinc/03/37/20/563033720.db2.gz ZXRPJVVCWLHEHE-QHCPKHFHSA-N 1 1 427.552 3.199 1 0 IGAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCn1cnc3ccccc31)CC2 ZINC000028012787 563049781 /nfs/dbraw/zinc/04/97/81/563049781.db2.gz CCBJEMLKTOIVKA-UHFFFAOYSA-N 1 1 436.556 3.003 1 0 IGAFMO CCOC(=O)CCCOc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2)ccc1OC ZINC000034875815 563088334 /nfs/dbraw/zinc/08/83/34/563088334.db2.gz YUHXPHNBJFUHSN-UHFFFAOYSA-N 1 1 425.489 3.137 1 0 in-vitro IGAFMO CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@@H+]23)cc1 ZINC000036382322 563093959 /nfs/dbraw/zinc/09/39/59/563093959.db2.gz CQOJNXOOUWTHEA-ZQAYVECASA-N 1 1 430.570 3.262 3 0 IGAFMO O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC[NH+]2CCOCC2)c1 ZINC000064559198 563156009 /nfs/dbraw/zinc/15/60/09/563156009.db2.gz HXYLVVVEGCWIII-UHFFFAOYSA-N 1 1 430.508 3.098 1 0 IGAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(F)c(F)c1 ZINC000072134849 563164058 /nfs/dbraw/zinc/16/40/58/563164058.db2.gz HPTPLUVUBNHEQY-ZDUSSCGKSA-N 1 1 432.446 3.202 1 0 IGAFMO COc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CCN(C)CC2)cc1 ZINC000096938557 563199818 /nfs/dbraw/zinc/19/98/18/563199818.db2.gz LOYMVXNPXFNJMK-UHFFFAOYSA-N 1 1 441.526 3.163 1 0 IGAFMO Cc1c2cnn(CC(=O)NCCC[N@@H+]3CCCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965389 562966314 /nfs/dbraw/zinc/96/63/14/562966314.db2.gz PGFIKVNLZZNKPS-IBGZPJMESA-N 1 1 449.599 3.244 3 0 IGAFMO C[N@@H+](CCNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1 ZINC000012835628 562983115 /nfs/dbraw/zinc/98/31/15/562983115.db2.gz CAFNIKCHZMPTLO-NRFANRHFSA-N 1 1 427.976 3.369 3 0 IGAFMO COC(=O)[C@@H]1CCCN1Cc1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)s1 ZINC000013445391 562986957 /nfs/dbraw/zinc/98/69/57/562986957.db2.gz WSVLBNNZDIDXTO-NRFANRHFSA-N 1 1 429.586 3.216 1 0 IGAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccncc5sc4c3=O)C[C@@H]21 ZINC000013807895 563008710 /nfs/dbraw/zinc/00/87/10/563008710.db2.gz DTGRVNYCCXSWCG-KBXCAEBGSA-N 1 1 448.548 3.382 1 0 IGAFMO Cc1c(OCC[NH+]2CCN(c3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12 ZINC000013832084 563011296 /nfs/dbraw/zinc/01/12/96/563011296.db2.gz LUGBXOCTURNZFQ-UHFFFAOYSA-N 1 1 449.551 3.139 1 0 IGAFMO NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N(CCc2cccnc2)CC2CC2)c1 ZINC000027205505 563040811 /nfs/dbraw/zinc/04/08/11/563040811.db2.gz GTTFLAYZZSTXGU-UHFFFAOYSA-N 1 1 445.951 3.013 1 0 IGAFMO CC(=O)N1CCC2(CC1)[NH2+]Cc1cc(C(C)(C)C)cc(I)c1O2 ZINC000027653418 563045232 /nfs/dbraw/zinc/04/52/32/563045232.db2.gz JAHIWFCKUQDYKW-UHFFFAOYSA-N 1 1 428.314 3.409 1 0 IGAFMO COc1cc(C(=O)NC[C@@H]2CCC[N@@H+](Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C ZINC000028460480 563055020 /nfs/dbraw/zinc/05/50/20/563055020.db2.gz XXDZODAIWCMDQB-SFHVURJKSA-N 1 1 426.513 3.383 1 0 IGAFMO Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)c(C)c1 ZINC000029125601 563074343 /nfs/dbraw/zinc/07/43/43/563074343.db2.gz NCSBKHAVKLZLOT-GOSISDBHSA-N 1 1 448.489 3.025 1 0 IGAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cnccc5sc4c3=O)C[C@@H]21 ZINC000029342467 563078594 /nfs/dbraw/zinc/07/85/94/563078594.db2.gz ABSHIKAJJIGDIR-KBXCAEBGSA-N 1 1 448.548 3.382 1 0 IGAFMO COc1cccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000040429332 563103205 /nfs/dbraw/zinc/10/32/05/563103205.db2.gz XRIMEJDISIBNJT-UHFFFAOYSA-N 1 1 439.581 3.339 1 0 IGAFMO Cn1cccc1C(=O)NCCc1ccc(OC[C@H]2CCC[N@@H+](C)C2)c(Br)c1 ZINC000043075424 563118253 /nfs/dbraw/zinc/11/82/53/563118253.db2.gz KQZMWZKPXWBEHF-KRWDZBQOSA-N 1 1 434.378 3.481 1 0 IGAFMO COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC[N@H+]1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O ZINC000073369876 563172676 /nfs/dbraw/zinc/17/26/76/563172676.db2.gz JAYCKXDLLPVWKA-NBGIEHNGSA-N 1 1 449.507 3.151 1 0 IGAFMO O=C(NCc1ccccc1)c1cc2c(n(CCC[NH+]3CCOCC3)c1=O)CCCCCC2 ZINC000096929213 563198495 /nfs/dbraw/zinc/19/84/95/563198495.db2.gz KINYMFFVXLNZAQ-UHFFFAOYSA-N 1 1 437.584 3.160 1 0 IGAFMO CNC[C@H]1CC[C@@H]2C[C@@]34[C@@H](C[C@@]35CCC[C@H]5[C@H]2[NH2+]1)[C@@]1(O)C[C@H]2C=C[C@@H]([C@@H]4O)[C@](C)(C2)C1 ZINC000085547424 291356314 /nfs/dbraw/zinc/35/63/14/291356314.db2.gz XUSOODGIZUATTI-YKHCFIHCSA-N 1 1 426.645 3.237 1 0 biogenic,in-vitro IGAFMO CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](SC(C)=O)C=C[C@@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003779240 562937664 /nfs/dbraw/zinc/93/76/64/562937664.db2.gz CGBBASLLYGTYNG-ZACCFUKXSA-N 1 1 425.550 3.485 1 0 IGAFMO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000026266000 563030339 /nfs/dbraw/zinc/03/03/39/563030339.db2.gz PADBZSDVJGXWKS-UHFFFAOYSA-N 1 1 440.547 3.304 1 0 IGAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](CCCc2ccccc2)CCO1 ZINC000027704650 563045432 /nfs/dbraw/zinc/04/54/32/563045432.db2.gz KPZROYHABPDRTN-GOSISDBHSA-N 1 1 431.964 3.384 1 0 IGAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](CCCc2ccccc2)CCO1 ZINC000027704650 563045434 /nfs/dbraw/zinc/04/54/34/563045434.db2.gz KPZROYHABPDRTN-GOSISDBHSA-N 1 1 431.964 3.384 1 0 IGAFMO COc1cc(C(=O)NC[C@H]2CCC[N@@H+](Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C ZINC000028460483 563055005 /nfs/dbraw/zinc/05/50/05/563055005.db2.gz XXDZODAIWCMDQB-GOSISDBHSA-N 1 1 426.513 3.383 1 0 IGAFMO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2cccc(Cl)c2)C1 ZINC000029125852 563074445 /nfs/dbraw/zinc/07/44/45/563074445.db2.gz YWINXTHCYWBQQO-GOSISDBHSA-N 1 1 439.865 3.479 1 0 IGAFMO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2cccc(Cl)c2)C1 ZINC000029125852 563074447 /nfs/dbraw/zinc/07/44/47/563074447.db2.gz YWINXTHCYWBQQO-GOSISDBHSA-N 1 1 439.865 3.479 1 0 IGAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCSCCOCCc1ccccc1)ccc2O ZINC000034946055 563088558 /nfs/dbraw/zinc/08/85/58/563088558.db2.gz GIBUZEJUJJDWTJ-IBGZPJMESA-N 1 1 448.610 3.301 1 0 IGAFMO C[N@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000038513721 563097958 /nfs/dbraw/zinc/09/79/58/563097958.db2.gz USGWILIMLVFFGV-GFCCVEGCSA-N 1 1 435.962 3.498 1 0 IGAFMO C[N@@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000038513721 563097957 /nfs/dbraw/zinc/09/79/57/563097957.db2.gz USGWILIMLVFFGV-GFCCVEGCSA-N 1 1 435.962 3.498 1 0 IGAFMO O=C1CC[C@](c2ccccn2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040430469 563103482 /nfs/dbraw/zinc/10/34/82/563103482.db2.gz KJOHICOVVWXUGM-JOCHJYFZSA-N 1 1 442.357 3.431 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@@H]3CC[N@@H+](C)[C@H]3CO)c(OC)cc2OC)[nH]n1 ZINC000058554576 563144428 /nfs/dbraw/zinc/14/44/28/563144428.db2.gz MHNKWPGDCBTYDT-QAPCUYQASA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@@H]3CC[N@H+](C)[C@H]3CO)c(OC)cc2OC)n[nH]1 ZINC000058554576 563144429 /nfs/dbraw/zinc/14/44/29/563144429.db2.gz MHNKWPGDCBTYDT-QAPCUYQASA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccccc1-c1cc(-c2c(O)c([C@@H]3CC[N@@H+](C)[C@H]3CO)c(OC)cc2OC)n[nH]1 ZINC000058554576 563144431 /nfs/dbraw/zinc/14/44/31/563144431.db2.gz MHNKWPGDCBTYDT-QAPCUYQASA-N 1 1 439.512 3.255 1 0 IGAFMO CC(=O)O[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)c1ccccc1)OCO5 ZINC000058591674 563145505 /nfs/dbraw/zinc/14/55/05/563145505.db2.gz CWFZBOLWWVLFLC-CJRSTVEYSA-N 1 1 433.460 3.184 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@H]4CC[N@@H+](C)[C@H]4CO)c(OC)cc3OC)[nH]n2)cc1 ZINC000064321219 563152712 /nfs/dbraw/zinc/15/27/12/563152712.db2.gz GENLJWUZXVGFPA-LPHOPBHVSA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@H]4CC[N@H+](C)[C@H]4CO)c(OC)cc3OC)n[nH]2)cc1 ZINC000064321219 563152713 /nfs/dbraw/zinc/15/27/13/563152713.db2.gz GENLJWUZXVGFPA-LPHOPBHVSA-N 1 1 439.512 3.255 1 0 IGAFMO COc1ccc(-c2cc(-c3c(O)c([C@H]4CC[N@@H+](C)[C@H]4CO)c(OC)cc3OC)n[nH]2)cc1 ZINC000064321219 563152714 /nfs/dbraw/zinc/15/27/14/563152714.db2.gz GENLJWUZXVGFPA-LPHOPBHVSA-N 1 1 439.512 3.255 1 0 IGAFMO Cn1c2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc2c2c1CC[N@@H+](CCO)C2 ZINC000064559242 563156028 /nfs/dbraw/zinc/15/60/28/563156028.db2.gz YBAXZCUPOJJSKS-UHFFFAOYSA-N 1 1 429.520 3.259 1 0 IGAFMO Cn1c2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc2c2c1CC[N@H+](CCO)C2 ZINC000064559242 563156030 /nfs/dbraw/zinc/15/60/30/563156030.db2.gz YBAXZCUPOJJSKS-UHFFFAOYSA-N 1 1 429.520 3.259 1 0 IGAFMO CC[C@@H]1[C@@H](/C(=C/OC)C(=O)OC)C[C@@H]2[N@H+](CC[C@@]23C(=O)Nc2ccccc23)[C@H]1CC(C)=O ZINC000066066070 563156974 /nfs/dbraw/zinc/15/69/74/563156974.db2.gz VWNYHBABHBBFQC-ISZZZUSESA-N 1 1 440.540 3.048 1 0 IGAFMO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H](c1nnnn1C1CCCCC1)C1CC1)CC2 ZINC000072138575 563164321 /nfs/dbraw/zinc/16/43/21/563164321.db2.gz BWXWBHSTUVQLLA-NRFANRHFSA-N 1 1 435.576 3.058 3 0 IGAFMO Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccccc4F)CC3)ccc2[nH+]1 ZINC000096928375 563198418 /nfs/dbraw/zinc/19/84/18/563198418.db2.gz QMXBKTGDLNUGBC-UHFFFAOYSA-N 1 1 428.562 3.274 1 0 IGAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000004035470 562941132 /nfs/dbraw/zinc/94/11/32/562941132.db2.gz MXMYVPDXUFOFOA-LJQANCHMSA-N 1 1 443.551 3.400 3 0 IGAFMO O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1)N1CC[NH2+]CC1 ZINC000013588910 562996102 /nfs/dbraw/zinc/99/61/02/562996102.db2.gz ADDJZCFRZPJIHD-UHFFFAOYSA-N 1 1 429.933 3.135 1 0 IGAFMO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C\c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930607 563026297 /nfs/dbraw/zinc/02/62/97/563026297.db2.gz WZOMJNATDSYQHS-VTYJTISCSA-N 1 1 449.551 3.146 1 0 IGAFMO O=C1CNC(=O)N1CCC[N@H+]1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000036093056 563090938 /nfs/dbraw/zinc/09/09/38/563090938.db2.gz IQHJJFKDRDMNJP-GHTZIAJQSA-N 1 1 426.467 3.216 1 0 IGAFMO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12 ZINC000045285438 563128202 /nfs/dbraw/zinc/12/82/02/563128202.db2.gz SPKWLNDBVFRGKM-INIZCTEOSA-N 1 1 435.532 3.147 1 0 IGAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5ccccc5nn4)CC3)c2c1 ZINC000045337545 563131606 /nfs/dbraw/zinc/13/16/06/563131606.db2.gz YOMVNIMAMBAGEN-SANMLTNESA-N 1 1 443.551 3.474 1 0 IGAFMO O=S(=O)(c1ccc(F)cc1)N(CCC[NH+]1CCN(c2ccccc2)CC1)CC1CC1 ZINC000045373098 563133521 /nfs/dbraw/zinc/13/35/21/563133521.db2.gz IKAPDKMVJPPGFU-UHFFFAOYSA-N 1 1 431.577 3.439 1 0 IGAFMO C[N@@H+](CCCCOc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048999058 563135083 /nfs/dbraw/zinc/13/50/83/563135083.db2.gz KQROEEFEQDSOBP-QFIPXVFZSA-N 1 1 434.462 3.374 1 0 IGAFMO COc1cc2nc3c(c(C[N@H+]4CC[C@H](O)C4)c2cc1OC)Cn1c-3cc2ccccc2c1=O ZINC000058554899 563144438 /nfs/dbraw/zinc/14/44/38/563144438.db2.gz KLBXXNZJDVOAIF-INIZCTEOSA-N 1 1 443.503 3.162 1 0 IGAFMO Cc1ccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)c(C)c1 ZINC000059790559 563146715 /nfs/dbraw/zinc/14/67/15/563146715.db2.gz GOJHCZRBRHAQKK-YADHBBJMSA-N 1 1 438.963 3.118 1 0 IGAFMO Cc1ccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)c(C)c1 ZINC000059790559 563146716 /nfs/dbraw/zinc/14/67/16/563146716.db2.gz GOJHCZRBRHAQKK-YADHBBJMSA-N 1 1 438.963 3.118 1 0 IGAFMO C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000061946710 563151263 /nfs/dbraw/zinc/15/12/63/563151263.db2.gz MGSCSNZRAARZBH-CXWIFCRUSA-N 1 1 426.605 3.088 3 0 IGAFMO COc1ccc(-n2nnnc2[C@H](C2CC2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000072141148 563164629 /nfs/dbraw/zinc/16/46/29/563164629.db2.gz IHONVXCPIIHWGQ-LNJOJYBOSA-N 1 1 430.556 3.453 3 0 IGAFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000084710359 563177309 /nfs/dbraw/zinc/17/73/09/563177309.db2.gz TXUQRJZCUVIQAO-HXUWFJFHSA-N 1 1 439.556 3.174 1 0 IGAFMO Cc1cccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CCN(C)CC2)c1 ZINC000096938984 563199867 /nfs/dbraw/zinc/19/98/67/563199867.db2.gz QPBDINQDHOOPHU-UHFFFAOYSA-N 1 1 425.527 3.463 1 0 IGAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn21 ZINC000013612549 562998047 /nfs/dbraw/zinc/99/80/47/562998047.db2.gz GAHDLXXONREDFH-OAHLLOKOSA-N 1 1 430.472 3.184 1 0 IGAFMO COc1cc(/C=C/C(=O)OCC[N@@H+](C)CCOC(=O)c2ccccc2)cc(OC)c1OC ZINC000013676193 563000483 /nfs/dbraw/zinc/00/04/83/563000483.db2.gz LZXGHJOVMHORBZ-ZHACJKMWSA-N 1 1 443.496 3.058 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(C(=O)N(C)Cc4ccccc4)CC3)nc(N)c2cc1OC ZINC000025964153 563027679 /nfs/dbraw/zinc/02/76/79/563027679.db2.gz QFKHLIKSSNGTQO-UHFFFAOYSA-N 1 1 435.528 3.104 1 0 IGAFMO C[NH+]1CCN(CC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc43)c2)CC1 ZINC000026720876 563035640 /nfs/dbraw/zinc/03/56/40/563035640.db2.gz GZVUFPILWKYDIY-UHFFFAOYSA-N 1 1 439.947 3.310 1 0 IGAFMO C[N@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026962879 563038333 /nfs/dbraw/zinc/03/83/33/563038333.db2.gz AEQYZGAQFDSQIR-UHFFFAOYSA-N 1 1 430.570 3.436 1 0 IGAFMO C[N@@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026962879 563038334 /nfs/dbraw/zinc/03/83/34/563038334.db2.gz AEQYZGAQFDSQIR-UHFFFAOYSA-N 1 1 430.570 3.436 1 0 IGAFMO NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N(CCc2ccccn2)CC2CC2)c1 ZINC000027198749 563040544 /nfs/dbraw/zinc/04/05/44/563040544.db2.gz JHFBGSMFMSIPCZ-UHFFFAOYSA-N 1 1 445.951 3.013 1 0 IGAFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027994907 563049086 /nfs/dbraw/zinc/04/90/86/563049086.db2.gz HIYYACAUHZPKSM-UHFFFAOYSA-N 1 1 442.965 3.282 1 0 IGAFMO COc1cc2[nH+]c(N3CCC(C(=O)N4[C@H](C)CCC[C@@H]4C)CC3)nc(N)c2cc1OC ZINC000029222578 563076829 /nfs/dbraw/zinc/07/68/29/563076829.db2.gz BNELLZJFEBVBPQ-GASCZTMLSA-N 1 1 427.549 3.235 1 0 IGAFMO CC(=O)CCCCC[C@H](NC(=O)CN1CC[NH+](C)CC1)c1nc(-c2ccccc2)c[nH]1 ZINC000040422262 563102374 /nfs/dbraw/zinc/10/23/74/563102374.db2.gz DVRMJBBYHFIUML-NRFANRHFSA-N 1 1 425.577 3.021 1 0 IGAFMO CC[N@H+]1CCC[C@H]1CNC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O ZINC000045317478 563129959 /nfs/dbraw/zinc/12/99/59/563129959.db2.gz DQRILKNENCLIEA-NRFANRHFSA-N 1 1 443.551 3.102 1 0 IGAFMO COc1ccc(S(=O)(=O)N(CCC[NH+]2CCN(c3ccccc3)CC2)CC2CC2)cc1 ZINC000045369100 563133332 /nfs/dbraw/zinc/13/33/32/563133332.db2.gz KCQYIQQSKRODHM-UHFFFAOYSA-N 1 1 443.613 3.308 1 0 IGAFMO COc1cccc([C@@]2(O)c3ccccc3Oc3cc(C(=O)N4CC[NH+](C)CC4)ccc32)c1 ZINC000045385886 563133840 /nfs/dbraw/zinc/13/38/40/563133840.db2.gz OMHRGBNLERTVTJ-AREMUKBSSA-N 1 1 430.504 3.473 1 0 IGAFMO CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F ZINC000058487517 563143622 /nfs/dbraw/zinc/14/36/22/563143622.db2.gz NYHCZXKEQVHUAS-UHFFFAOYSA-N 1 1 430.524 3.454 1 0 IGAFMO CCOC(=O)c1cc(OC)c2cccc(C[N@H+]3CCC[C@@](C)(C(=O)NCCOC)C3)c2c1 ZINC000061896798 563147421 /nfs/dbraw/zinc/14/74/21/563147421.db2.gz KIZDLXBTSZHVNX-RUZDIDTESA-N 1 1 442.556 3.390 3 0 IGAFMO COc1ccc(C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)c4ccc(OC)cc4)C[C@H]2[N@H+]3C)cc1 ZINC000095913506 291358443 /nfs/dbraw/zinc/35/84/43/291358443.db2.gz CYYVWDCOFOKRDD-MVWVFHAYSA-N 1 1 425.481 3.321 1 0 biogenic,in-vitro IGAFMO C[C@H]1C=C[C@H]2[C@@H](C)[C@H]3[C@@H](O)C[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095912325 291360114 /nfs/dbraw/zinc/36/01/14/291360114.db2.gz BSHYJFKVJJHKEM-UNQPOONOSA-N 1 1 429.645 3.310 1 0 biogenic,in-vitro IGAFMO CC[C@H]1C[N@H+](CCNC(=O)c2cccc(N3CCCC3=O)c2)Cc2cc(OC)ccc2O1 ZINC000011788816 562979258 /nfs/dbraw/zinc/97/92/58/562979258.db2.gz MDCRVYNAVPMZMZ-NRFANRHFSA-N 1 1 437.540 3.225 1 0 IGAFMO CC[C@H]1C[N@@H+](CCNC(=O)c2cccc(N3CCCC3=O)c2)Cc2cc(OC)ccc2O1 ZINC000011788816 562979260 /nfs/dbraw/zinc/97/92/60/562979260.db2.gz MDCRVYNAVPMZMZ-NRFANRHFSA-N 1 1 437.540 3.225 1 0 IGAFMO COc1ccc(C(=O)N[C@H]2CCC[N@@H+](CCCOc3ccc4c(c3)OCO4)C2)cc1OC ZINC000013558917 562993706 /nfs/dbraw/zinc/99/37/06/562993706.db2.gz ZHSUNHFEAUHWFP-SFHVURJKSA-N 1 1 442.512 3.096 1 0 IGAFMO CCN(CCC[NH+]1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000013584483 562994986 /nfs/dbraw/zinc/99/49/86/562994986.db2.gz PODGMXBKKUXOJB-UHFFFAOYSA-N 1 1 431.602 3.227 1 0 IGAFMO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C/c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930597 563026332 /nfs/dbraw/zinc/02/63/32/563026332.db2.gz WZOMJNATDSYQHS-ZPWQMVEJSA-N 1 1 449.551 3.146 1 0 IGAFMO CN(C)c1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113202 563050946 /nfs/dbraw/zinc/05/09/46/563050946.db2.gz YSVIIUBIAQWFIX-WOJBJXKFSA-N 1 1 441.539 3.457 1 0 IGAFMO COc1cc2[nH+]c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc(N)c2cc1OC ZINC000028458956 563054923 /nfs/dbraw/zinc/05/49/23/563054923.db2.gz TVFFFXASGIMNCD-UHFFFAOYSA-N 1 1 449.555 3.489 1 0 IGAFMO C[N@@H+](CCO)Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 ZINC000028817122 563064639 /nfs/dbraw/zinc/06/46/39/563064639.db2.gz KAQAVWVXKVKDIM-UHFFFAOYSA-N 1 1 445.502 3.434 1 0 IGAFMO COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818164 563064949 /nfs/dbraw/zinc/06/49/49/563064949.db2.gz DTDLOHYXZTWBHO-SANMLTNESA-N 1 1 437.584 3.206 1 0 IGAFMO COc1ccc(CN2CCN(c3ccccc3)CC2)c2cc(C(=O)NCC[NH+](C)C)oc21 ZINC000028878108 563067686 /nfs/dbraw/zinc/06/76/86/563067686.db2.gz ZTTSTCRESZJJKC-UHFFFAOYSA-N 1 1 436.556 3.055 1 0 IGAFMO CCS(=O)(=O)N1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029569428 563082959 /nfs/dbraw/zinc/08/29/59/563082959.db2.gz OYXICQJXPKBUAF-UHFFFAOYSA-N 1 1 448.633 3.491 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3oc(=O)[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036351872 563093359 /nfs/dbraw/zinc/09/33/59/563093359.db2.gz XUBSUXYAIPDFRU-UHFFFAOYSA-N 1 1 437.427 3.173 1 0 IGAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@@H](O)C12CC3CC(CC(C3)C1)C2 ZINC000040862508 563108316 /nfs/dbraw/zinc/10/83/16/563108316.db2.gz CQJKTTABBXYZAT-HPIWNNMISA-N 1 1 428.573 3.304 1 0 IGAFMO CCN(CC)c1nc(N2CCN(C(=O)c3ccco3)CC2)[nH+]c2cc(OC)c(OC)cc21 ZINC000040916740 563111438 /nfs/dbraw/zinc/11/14/38/563111438.db2.gz MNUQKQWVPVQHQV-UHFFFAOYSA-N 1 1 439.516 3.049 1 0 IGAFMO CCn1cc(-c2nc3ccc(Cl)cc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21 ZINC000043079530 563118470 /nfs/dbraw/zinc/11/84/70/563118470.db2.gz WFMMWLGDNIVDHD-UHFFFAOYSA-N 1 1 426.883 3.162 1 0 IGAFMO CCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000043197846 563119362 /nfs/dbraw/zinc/11/93/62/563119362.db2.gz XMCPIPQYJNILQA-UHFFFAOYSA-N 1 1 438.507 3.070 1 0 IGAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5ccccc5cn4)CC3)c2n1 ZINC000045191297 563123702 /nfs/dbraw/zinc/12/37/02/563123702.db2.gz AUYINJVKPPIZIJ-DEOSSOPVSA-N 1 1 443.551 3.474 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1C[N@@H+](Cc2ccccc2)CCN1C ZINC000045254688 563127119 /nfs/dbraw/zinc/12/71/19/563127119.db2.gz OBMROJSOWJZLLA-WMZHIEFXSA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CN(Cc2ccccc2)CC[N@@H+]1C ZINC000045254688 563127120 /nfs/dbraw/zinc/12/71/20/563127120.db2.gz OBMROJSOWJZLLA-WMZHIEFXSA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CN(Cc2ccccc2)CC[N@H+]1C ZINC000045254688 563127121 /nfs/dbraw/zinc/12/71/21/563127121.db2.gz OBMROJSOWJZLLA-WMZHIEFXSA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1C ZINC000045254686 563127147 /nfs/dbraw/zinc/12/71/47/563127147.db2.gz OBMROJSOWJZLLA-XXBNENTESA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(Cc2ccccc2)CC[N@@H+]1C ZINC000045254686 563127148 /nfs/dbraw/zinc/12/71/48/563127148.db2.gz OBMROJSOWJZLLA-XXBNENTESA-N 1 1 427.556 3.432 1 0 IGAFMO C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(Cc2ccccc2)CC[N@H+]1C ZINC000045254686 563127149 /nfs/dbraw/zinc/12/71/49/563127149.db2.gz OBMROJSOWJZLLA-XXBNENTESA-N 1 1 427.556 3.432 1 0 IGAFMO CCN1CC[NH+](CCC(=O)Nc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)CC1 ZINC000072318829 563168523 /nfs/dbraw/zinc/16/85/23/563168523.db2.gz UCVSBXVAWNHNTF-RGEXLXHISA-N 1 1 439.535 3.229 1 0 IGAFMO Cc1nc2ncc(Oc3ccc4c(c3)ncn4C)nc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073315626 563172478 /nfs/dbraw/zinc/17/24/78/563172478.db2.gz LDGXZHKIWMVOAM-KRWDZBQOSA-N 1 1 447.543 3.294 1 0 IGAFMO COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC[N@@H+](C)CC1 ZINC000096913690 563197957 /nfs/dbraw/zinc/19/79/57/563197957.db2.gz XIGZAONAJMZWKN-UHFFFAOYSA-N 1 1 438.507 3.070 1 0 IGAFMO COc1nc2ccccc2cc1C[N@@H+](Cc1ccc(C)cc1)C[C@H](O)CN1CCOCC1 ZINC000096939083 563199968 /nfs/dbraw/zinc/19/99/68/563199968.db2.gz ZXOFLVYXBOZRGG-XMMPIXPASA-N 1 1 435.568 3.247 1 0 IGAFMO COc1nc2ccccc2cc1C[N@H+](Cc1ccc(C)cc1)C[C@H](O)CN1CCOCC1 ZINC000096939083 563199969 /nfs/dbraw/zinc/19/99/69/563199969.db2.gz ZXOFLVYXBOZRGG-XMMPIXPASA-N 1 1 435.568 3.247 1 0 IGAFMO C[N@@H+](CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1 ZINC000003670358 562937642 /nfs/dbraw/zinc/93/76/42/562937642.db2.gz NGXRLEJZSULCKG-RUZDIDTESA-N 1 1 430.508 3.132 3 0 IGAFMO CC(C)(C)c1ccc(OC[C@H](O)C[N@@H+](CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 ZINC000008685262 562962368 /nfs/dbraw/zinc/96/23/68/562962368.db2.gz VAEVNYQICFQOPN-XZOQPEGZSA-N 1 1 440.584 3.034 3 0 IGAFMO C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc3ccccc3c1)CC2 ZINC000012026870 562980253 /nfs/dbraw/zinc/98/02/53/562980253.db2.gz QVHWDWDVIMLTJE-GOSISDBHSA-N 1 1 433.556 3.093 1 0 IGAFMO CCOc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1 ZINC000013472741 562988058 /nfs/dbraw/zinc/98/80/58/562988058.db2.gz UZYFAUNKCDIOLM-UHFFFAOYSA-N 1 1 440.500 3.235 1 0 IGAFMO O=C(CCCCC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)NCCc1ccccc1 ZINC000013524211 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ZINC000013524304 562991566 /nfs/dbraw/zinc/99/15/66/562991566.db2.gz RMLOOETVTWWYAG-UHFFFAOYSA-N 1 1 433.599 3.205 1 0 IGAFMO CCC[N@@H+](CCCNS(=O)(=O)c1ccc(C)cc1)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737103 563002423 /nfs/dbraw/zinc/00/24/23/563002423.db2.gz AQJAKCNEOWYUTG-IBGZPJMESA-N 1 1 432.586 3.388 1 0 IGAFMO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccccc32)C[C@H](C)[N@@H+]1C ZINC000013795928 563007289 /nfs/dbraw/zinc/00/72/89/563007289.db2.gz HMHDJXDCRLVTJQ-IYBDPMFKSA-N 1 1 425.533 3.292 1 0 IGAFMO O=C1NCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376998 563031200 /nfs/dbraw/zinc/03/12/00/563031200.db2.gz MYVPKBWFYFYMBK-JTHBVZDNSA-N 1 1 426.511 3.184 1 0 IGAFMO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cnc2ccccc2c1 ZINC000026840040 563037404 /nfs/dbraw/zinc/03/74/04/563037404.db2.gz NNULNULBQFJNGI-DEOSSOPVSA-N 1 1 448.548 3.296 1 0 IGAFMO Cn1nnnc1-c1cccc(NC(=O)NCCC[N@H+]2CCC[C@H](c3ccc(F)cc3)C2)c1 ZINC000028332692 563052570 /nfs/dbraw/zinc/05/25/70/563052570.db2.gz ZSIXZKCCHQEIRD-IBGZPJMESA-N 1 1 437.523 3.407 1 0 IGAFMO CCc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125651 563074488 /nfs/dbraw/zinc/07/44/88/563074488.db2.gz IMLMPHATYCBIFL-HXUWFJFHSA-N 1 1 433.474 3.388 1 0 IGAFMO CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1 ZINC000029126622 563074734 /nfs/dbraw/zinc/07/47/34/563074734.db2.gz LXJJZJQWGZOQFP-YOEHRIQHSA-N 1 1 443.928 3.384 1 0 IGAFMO COc1ccc(CC[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1OC ZINC000029319040 563077723 /nfs/dbraw/zinc/07/77/23/563077723.db2.gz JMBHTDWNBUZRFI-UHFFFAOYSA-N 1 1 442.556 3.284 1 0 IGAFMO COc1cccc2c1[C@@H]1CC[N@@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187741 563091843 /nfs/dbraw/zinc/09/18/43/563091843.db2.gz DDRLEZIXSWVAIO-RBUKOAKNSA-N 1 1 440.565 3.282 1 0 IGAFMO CC(C)(C)NC(=O)c1ccccc1CC[C@@H](O)C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000039013200 563098701 /nfs/dbraw/zinc/09/87/01/563098701.db2.gz NLIMJYNLARWQCI-CTNGQTDRSA-N 1 1 431.621 3.278 1 0 IGAFMO Cc1nn2cc(-c3ccc(OCC[NH+]4CCN(C)CC4)cc3)cnc2c1-c1ccncc1 ZINC000040895599 563110375 /nfs/dbraw/zinc/11/03/75/563110375.db2.gz WFTVDXJIEHPAFM-UHFFFAOYSA-N 1 1 428.540 3.393 1 0 IGAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000040957416 563114829 /nfs/dbraw/zinc/11/48/29/563114829.db2.gz KDXXOETZZWRJCY-ORYQWCPZSA-N 1 1 436.531 3.414 1 0 IGAFMO CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c(O)cc1O ZINC000043132779 563119069 /nfs/dbraw/zinc/11/90/69/563119069.db2.gz RKWHYDXSPNNDBR-UHFFFAOYSA-N 1 1 440.540 3.478 1 0 IGAFMO Cn1c2ccc(C(F)(F)F)cc2nc1-c1ccc(NC(=O)CN2CC[NH+](C)CC2)cc1 ZINC000049070696 563137708 /nfs/dbraw/zinc/13/77/08/563137708.db2.gz CIVZFJQGEPBXRU-UHFFFAOYSA-N 1 1 431.462 3.445 1 0 IGAFMO C[C@H](O)[C@@H]1C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000061924218 563149656 /nfs/dbraw/zinc/14/96/56/563149656.db2.gz CFNBSJDMYAEBMY-HOOUFKQNSA-N 1 1 447.535 3.224 3 0 IGAFMO CN(C)c1ccc(C(=O)NC/C=C/C[NH+]2CCN(c3ccccc3OCCF)CC2)cc1 ZINC000066112144 563159023 /nfs/dbraw/zinc/15/90/23/563159023.db2.gz XRCDIXVHGJBKLI-AATRIKPKSA-N 1 1 440.563 3.209 1 0 IGAFMO CN1CC[NH+](C2(CNC(=O)c3ccccc3OC(F)(F)F)Cc3ccccc3C2)CC1 ZINC000072180249 563166869 /nfs/dbraw/zinc/16/68/69/563166869.db2.gz WFIKFGQDEGFKJU-UHFFFAOYSA-N 1 1 433.474 3.100 1 0 IGAFMO CC(C)(C)OC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072180965 563167029 /nfs/dbraw/zinc/16/70/29/563167029.db2.gz LQUWMENAOKUEHB-UQRMEHQUSA-N 1 1 441.524 3.134 1 0 IGAFMO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CN(C(=O)c4sccc4C)CC[C@H]3O)CC2)cc1 ZINC000084689065 563176090 /nfs/dbraw/zinc/17/60/90/563176090.db2.gz CWLJENNXCNJPSB-NHCUHLMSSA-N 1 1 442.581 3.235 1 0 IGAFMO Cc1ccc(C(=O)N2CC[C@@H](O)[C@H]([NH+]3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1 ZINC000084742286 563179309 /nfs/dbraw/zinc/17/93/09/563179309.db2.gz CXTHZWJKAJLJOD-WOJBJXKFSA-N 1 1 430.545 3.366 1 0 IGAFMO CC(C)C[C@H]1COc2cc(N3CC[NH+](Cc4ccccc4F)CC3)ccc2S(=O)(=O)N1 ZINC000095600075 563192601 /nfs/dbraw/zinc/19/26/01/563192601.db2.gz ULPIJLCFOAXEDZ-IBGZPJMESA-N 1 1 447.576 3.233 3 0 IGAFMO COc1ccc2c(c1)n(C)c1c2C2(C[NH+](C)C2)CN(C(=O)Nc2ccccc2F)[C@H]1CO ZINC000095796106 563194546 /nfs/dbraw/zinc/19/45/46/563194546.db2.gz JDRLDWVJZSVXJL-FQEVSTJZSA-N 1 1 438.503 3.090 1 0 IGAFMO C[N@@H+]1C[C@H](c2ccc(F)c(F)c2)[C@]2(SC(=O)NC2=S)[C@]12C(=O)Nc1ccccc12 ZINC000096903040 563197483 /nfs/dbraw/zinc/19/74/83/563197483.db2.gz GASBIZFOIXSEEH-OITMNORJSA-N 1 1 431.489 3.364 1 0 IGAFMO C[N@H+]1C[C@H](c2ccc(F)c(F)c2)[C@]2(SC(=O)NC2=S)[C@]12C(=O)Nc1ccccc12 ZINC000096903040 563197485 /nfs/dbraw/zinc/19/74/85/563197485.db2.gz GASBIZFOIXSEEH-OITMNORJSA-N 1 1 431.489 3.364 1 0 IGAFMO O=C(NC[C@@H]1CCCO1)[C@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000004035266 562941087 /nfs/dbraw/zinc/94/10/87/562941087.db2.gz LOROWHOBQMIPAH-REWPJTCUSA-N 1 1 433.556 3.170 3 0 IGAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(O)cc3)C1)CC2 ZINC000013558948 562993699 /nfs/dbraw/zinc/99/36/99/562993699.db2.gz NXFMRYWPEDWXSN-LJQANCHMSA-N 1 1 440.540 3.341 1 0 IGAFMO C[NH+]1CCN(C(=O)C2=C[C@H](c3csc4ccccc34)C[C@H](OCCCCO)O2)CC1 ZINC000013634900 562998181 /nfs/dbraw/zinc/99/81/81/562998181.db2.gz WBDAOHPJAXLIHH-HTAPYJJXSA-N 1 1 430.570 3.178 3 0 IGAFMO O[C@@H](Cn1cnc2cccnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576795 563033753 /nfs/dbraw/zinc/03/37/53/563033753.db2.gz ZXRPJVVCWLHEHE-HSZRJFAPSA-N 1 1 427.552 3.199 1 0 IGAFMO Cc1c2c(c(C)c(OC(=O)[C@H]([NH3+])C(C)C)c1C)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 ZINC000026994346 563038897 /nfs/dbraw/zinc/03/88/97/563038897.db2.gz NLIHGRROPOICNL-YLJYHZDGSA-N 1 1 428.529 3.070 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1NCc1cnc[nH]1 ZINC000028526894 563056972 /nfs/dbraw/zinc/05/69/72/563056972.db2.gz ZQLPWMOMHXDEQE-UHFFFAOYSA-N 1 1 433.512 3.145 1 0 IGAFMO COc1ccc(C[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029316438 563077594 /nfs/dbraw/zinc/07/75/94/563077594.db2.gz XNCSVXNIGQSWNE-UHFFFAOYSA-N 1 1 442.556 3.170 1 0 IGAFMO O=C(NC1CC[NH+](Cc2ccc3ccc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000035862053 563090305 /nfs/dbraw/zinc/09/03/05/563090305.db2.gz OKJKIOJUDZFVDL-UHFFFAOYSA-N 1 1 448.450 3.433 1 0 IGAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3c2cccc3F)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000040953578 563114281 /nfs/dbraw/zinc/11/42/81/563114281.db2.gz FFHSXQLIDDMORH-FFZOFVMBSA-N 1 1 436.531 3.414 1 0 IGAFMO COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CC[NH+](C)CC1 ZINC000066079968 563157920 /nfs/dbraw/zinc/15/79/20/563157920.db2.gz WQSAHRZHKPUJHY-UHFFFAOYSA-N 1 1 444.898 3.025 1 0 IGAFMO COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4C)[C@H]2O6)cc1 ZINC000096932836 563199002 /nfs/dbraw/zinc/19/90/02/563199002.db2.gz STRYOGIFBUYJDA-FIHBIKDHSA-N 1 1 444.531 3.044 1 0 IGAFMO COc1nc2ccccc2cc1C[N@@H+](Cc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000096939084 563199974 /nfs/dbraw/zinc/19/99/74/563199974.db2.gz ZXOFLVYXBOZRGG-DEOSSOPVSA-N 1 1 435.568 3.247 1 0 IGAFMO COc1nc2ccccc2cc1C[N@H+](Cc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000096939084 563199975 /nfs/dbraw/zinc/19/99/75/563199975.db2.gz ZXOFLVYXBOZRGG-DEOSSOPVSA-N 1 1 435.568 3.247 1 0 IGAFMO