smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@]12CC[C@@H]([NH2+]CC(=O)[O-])[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](C)CC[C@]532 ZINC000003948091 204117211 /nfs/dbraw/zinc/11/72/11/204117211.db2.gz YHKUQEWICWSOTO-SWJKATBISA-N 1 1 374.437 0.873 1 0 FCAFMO CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+] ZINC000036378345 205012997 /nfs/dbraw/zinc/01/29/97/205012997.db2.gz BUWSCUVDONBMFS-UHFFFAOYSA-N 1 1 353.423 0.340 3 0 FCAFMO CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000045371100 205121595 /nfs/dbraw/zinc/12/15/95/205121595.db2.gz KBFPFLDFFYRBOV-GJZGRUSLSA-N 1 1 359.474 0.951 1 0 FCAFMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000029482246 487724834 /nfs/dbraw/zinc/72/48/34/487724834.db2.gz ASKAWQZDBLFFBQ-GFCCVEGCSA-N 1 1 355.460 0.899 1 0 FCAFMO O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](CCO)CC1 ZINC000064413851 205297511 /nfs/dbraw/zinc/29/75/11/205297511.db2.gz PVCZVCXBRFGZEI-FQEVSTJZSA-N 1 1 357.454 0.488 1 0 FCAFMO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N(C)C)C1)CCN(S(C)(=O)=O)CC3 ZINC000096262451 205867629 /nfs/dbraw/zinc/86/76/29/205867629.db2.gz INCJNZGFRKXPGN-WMLDXEAASA-N 1 1 357.520 0.848 1 0 FCAFMO COc1cccc(Cn2c(=O)cnc3cnc(N4CC[NH+](C)CC4)nc32)c1 ZINC000004238727 132386537 /nfs/dbraw/zinc/38/65/37/132386537.db2.gz RBCMRDFTUCSOLB-UHFFFAOYSA-N 1 1 366.425 0.995 1 0 FCAFMO COc1cc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)ccc1-n1cnnn1 ZINC000059938742 205284216 /nfs/dbraw/zinc/28/42/16/205284216.db2.gz DFIBKCJIADHORF-GFCCVEGCSA-N 1 1 364.431 0.140 3 0 FCAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O ZINC000006936065 204282603 /nfs/dbraw/zinc/28/26/03/204282603.db2.gz HVNYTWMYVAPDBL-CQSZACIVSA-N 1 1 372.473 0.920 1 0 FCAFMO CCOc1c(C(=O)OC)cc(NC(N)=[NH2+])c(NC(C)=O)c1NC(=N)N ZINC000040955093 205086479 /nfs/dbraw/zinc/08/64/79/205086479.db2.gz CPPJFXMTDLFRAP-UHFFFAOYSA-N 1 1 351.367 0.441 1 0 FCAFMO CCOC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34 ZINC000066066000 205362601 /nfs/dbraw/zinc/36/26/01/205362601.db2.gz VGVRMQIJEPJUKU-NHOPFSRNSA-N 1 1 352.431 0.994 1 0 FCAFMO C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N@@H+]3C[C@H]2O)OC1=O ZINC000085532077 291025164 /nfs/dbraw/zinc/02/51/64/291025164.db2.gz YEXVXKIMPBHRQR-RDFAWIAYSA-N 1 1 353.415 0.244 1 0 biogenic,in-vitro FCAFMO C[NH+](C)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N ZINC000001911765 204022207 /nfs/dbraw/zinc/02/22/07/204022207.db2.gz IHWFBMNLKOVSMS-UHFFFAOYSA-N 1 1 353.350 0.141 1 0 FCAFMO CCOC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@H]1O)[C@@H]34 ZINC000169344453 206253330 /nfs/dbraw/zinc/25/33/30/206253330.db2.gz VGVRMQIJEPJUKU-OLZWRCARSA-N 1 1 352.431 0.994 1 0 FCAFMO C[C@H]1CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C1=O ZINC000100913854 132233541 /nfs/dbraw/zinc/23/35/41/132233541.db2.gz FKNRPHHAFAKSAD-AWEZNQCLSA-N 1 1 359.426 0.975 1 0 FCAFMO Nc1nc2c(ncn2CC[NH+]2CCOCC2)c2nc(-c3ccco3)nn21 ZINC000028877469 581093533 /nfs/dbraw/zinc/09/35/33/581093533.db2.gz IUKNUYWUAJOQQH-UHFFFAOYSA-N 1 1 354.374 0.648 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@@H+](C)C2)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1 ZINC000035581513 208132887 /nfs/dbraw/zinc/13/28/87/208132887.db2.gz RCTYEPKUIQTYDB-HQOQDVMHSA-N 1 1 358.394 0.274 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@H+](C)C2)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1 ZINC000035581513 208132892 /nfs/dbraw/zinc/13/28/92/208132892.db2.gz RCTYEPKUIQTYDB-HQOQDVMHSA-N 1 1 358.394 0.274 1 0 FCAFMO NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@@H]1C[NH2+]CCNC1=O ZINC000040394579 208250374 /nfs/dbraw/zinc/25/03/74/208250374.db2.gz ZMVAZBRCVNFJIC-GFCCVEGCSA-N 1 1 373.438 0.724 1 0 FCAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(N)=O)C1C(=O)OCC ZINC000101640429 209228058 /nfs/dbraw/zinc/22/80/58/209228058.db2.gz KSEPAOQMIFTJJQ-UQRISPGASA-N 1 1 354.359 0.749 1 0 FCAFMO NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1C[NH2+]CCNC1=O ZINC000040394580 208250491 /nfs/dbraw/zinc/25/04/91/208250491.db2.gz ZMVAZBRCVNFJIC-LBPRGKRZSA-N 1 1 373.438 0.724 1 0 FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@@H](O)[C@@H](O)C3 ZINC000085508054 291030113 /nfs/dbraw/zinc/03/01/13/291030113.db2.gz XSFZFSOPRBJQAU-AMTPKYOQSA-N 1 1 363.410 0.656 1 0 biogenic,in-vitro FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@@H](O)[C@@H](O)C3 ZINC000085508054 291030116 /nfs/dbraw/zinc/03/01/16/291030116.db2.gz XSFZFSOPRBJQAU-AMTPKYOQSA-N 1 1 363.410 0.656 1 0 biogenic,in-vitro FCAFMO CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3ccc(OC)cc3)C[C@@H]21 ZINC000096250913 209145076 /nfs/dbraw/zinc/14/50/76/209145076.db2.gz CAKVJLAEFCYQEX-ARFHVFGLSA-N 1 1 352.456 0.676 1 0 FCAFMO CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3ccc(OC)cc3)C[C@@H]21 ZINC000096250913 209145071 /nfs/dbraw/zinc/14/50/71/209145071.db2.gz CAKVJLAEFCYQEX-ARFHVFGLSA-N 1 1 352.456 0.676 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@@H+](C)C2)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1 ZINC000035581511 208133129 /nfs/dbraw/zinc/13/31/29/208133129.db2.gz RCTYEPKUIQTYDB-QQGDVQBRSA-N 1 1 358.394 0.274 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@H+](C)C2)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1 ZINC000035581511 208133134 /nfs/dbraw/zinc/13/31/34/208133134.db2.gz RCTYEPKUIQTYDB-QQGDVQBRSA-N 1 1 358.394 0.274 1 0 FCAFMO C[C@@H]1[C@@H](O)[C@]2(C)CC(=O)O[C@@H]3CC[N@@H+]4CC=C(COC(=O)[C@@]1(C)O2)[C@H]34 ZINC000039029126 208209343 /nfs/dbraw/zinc/20/93/43/208209343.db2.gz KQMXUQMWADZGBV-OTVVXEJNSA-N 1 1 351.399 0.404 1 0 FCAFMO C[C@@H]1[C@@H](O)[C@]2(C)CC(=O)O[C@@H]3CC[N@H+]4CC=C(COC(=O)[C@@]1(C)O2)[C@H]34 ZINC000039029126 208209345 /nfs/dbraw/zinc/20/93/45/208209345.db2.gz KQMXUQMWADZGBV-OTVVXEJNSA-N 1 1 351.399 0.404 1 0 FCAFMO O=C1C[C@H](CCCO)C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H]([C@H](C(O)O)N12)[C@@H]34 ZINC000085510700 291031706 /nfs/dbraw/zinc/03/17/06/291031706.db2.gz MJPMVDBGPHPOQH-XOKCEWSPSA-N 1 1 352.475 0.550 1 0 biogenic,in-vitro FCAFMO O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](CCO)CC1 ZINC000064413849 212037835 /nfs/dbraw/zinc/03/78/35/212037835.db2.gz PVCZVCXBRFGZEI-HXUWFJFHSA-N 1 1 357.454 0.488 1 0 FCAFMO Cc1nc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(C)C)nc2c1CCC2 ZINC000014981437 211110626 /nfs/dbraw/zinc/11/06/26/211110626.db2.gz VQADZGCGHUFZNL-KRWDZBQOSA-N 1 1 373.501 0.779 3 0 FCAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)Cc1cnc(=O)[nH]c1[C@@H]3O5 ZINC000058487397 212012523 /nfs/dbraw/zinc/01/25/23/212012523.db2.gz LCNCABZWEXDLGV-RNHZPVLASA-N 1 1 353.378 0.394 1 0 FCAFMO COc1ccc2c3c1O[C@H]1[C@H](O)C(CO)(CO)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000027762864 211472305 /nfs/dbraw/zinc/47/23/05/211472305.db2.gz DCBREGZSTFFXBU-NNOFZCPDSA-N 1 1 361.438 0.306 1 0 FCAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(N)=O)C1C(=O)OCC ZINC000023485974 211389090 /nfs/dbraw/zinc/38/90/90/211389090.db2.gz KSEPAOQMIFTJJQ-MBFWDRTGSA-N 1 1 354.359 0.749 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@@H+](C)C2)[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1 ZINC000020458833 211280429 /nfs/dbraw/zinc/28/04/29/211280429.db2.gz RCTYEPKUIQTYDB-ZUSMLRIVSA-N 1 1 358.394 0.274 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@H+](C)C2)[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1 ZINC000020458833 211280435 /nfs/dbraw/zinc/28/04/35/211280435.db2.gz RCTYEPKUIQTYDB-ZUSMLRIVSA-N 1 1 358.394 0.274 1 0 FCAFMO C/C=C1\C(=O)O[C@@H]2CC[N@@H+]3CC[C@@H](COC(=O)[C@](C)(O)[C@H](C)[C@@H]1O)[C@H]23 ZINC000016930731 211171988 /nfs/dbraw/zinc/17/19/88/211171988.db2.gz FAFYHPIEFKLDSP-SRZSLDCTSA-N 1 1 353.415 0.244 1 0 FCAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(NS(=O)(=O)NC)ccc1OC ZINC000033610351 210245119 /nfs/dbraw/zinc/24/51/19/210245119.db2.gz SWBSNTSEASTOMP-CYBMUJFWSA-N 1 1 370.475 0.785 1 0 FCAFMO C[NH+]1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-n3cccn3)n2)CC1 ZINC000023360528 211385332 /nfs/dbraw/zinc/38/53/32/211385332.db2.gz QLEOUVARNDJFJN-UHFFFAOYSA-N 1 1 367.417 0.034 1 0 FCAFMO NC(=O)c1c(=O)n2c3ccccc3sc2nc1N1CC[NH+](CCO)CC1 ZINC000103167948 132236972 /nfs/dbraw/zinc/23/69/72/132236972.db2.gz SRTMJJYTVMAEDK-UHFFFAOYSA-N 1 1 373.438 0.122 1 0 FCAFMO CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103253257 222328724 /nfs/dbraw/zinc/32/87/24/222328724.db2.gz SAFCDKMKHSHSHI-SCFUHWHPSA-N 1 1 356.382 0.752 1 0 FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3 ZINC000085508056 291030098 /nfs/dbraw/zinc/03/00/98/291030098.db2.gz UHRGPVJRLXHZFG-AMTPKYOQSA-N 1 1 363.410 0.656 1 0 biogenic,in-vitro FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3 ZINC000085508056 291030100 /nfs/dbraw/zinc/03/01/00/291030100.db2.gz UHRGPVJRLXHZFG-AMTPKYOQSA-N 1 1 363.410 0.656 1 0 biogenic,in-vitro FCAFMO O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](CCO)CC1 ZINC000064251984 212037412 /nfs/dbraw/zinc/03/74/12/212037412.db2.gz GCNYORMJDCRZFH-IBGZPJMESA-N 1 1 358.442 0.033 1 0 FCAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2 ZINC000013860952 211064315 /nfs/dbraw/zinc/06/43/15/211064315.db2.gz KYDXJSDWCPSSJZ-AAEUAGOBSA-N 1 1 367.471 0.872 1 0 FCAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2 ZINC000013860953 211063881 /nfs/dbraw/zinc/06/38/81/211063881.db2.gz KYDXJSDWCPSSJZ-WCQYABFASA-N 1 1 367.471 0.872 1 0 FCAFMO COc1ncccc1C[N@H+]1C[C@@H]2COC[C@]2(CNC(=O)c2ccno2)C1 ZINC000096110968 222030175 /nfs/dbraw/zinc/03/01/75/222030175.db2.gz DAMDJNJPBQLBJU-KDOFPFPSSA-N 1 1 358.398 0.957 1 0 FCAFMO CN(C)c1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103250644 222329760 /nfs/dbraw/zinc/32/97/60/222329760.db2.gz SPIIDMDDRUMYSX-NVQRDWNXSA-N 1 1 370.409 0.776 1 0 FCAFMO Nc1nc2c(cnn2CC[NH+]2CCOCC2)c2nc(-c3ccco3)nn21 ZINC000012405958 581093582 /nfs/dbraw/zinc/09/35/82/581093582.db2.gz BHFAEKDOJGKFLR-UHFFFAOYSA-N 1 1 354.374 0.648 1 0 FCAFMO CC[C@@H]1C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@@H+]3C[C@H](C[C@@H]23)OC1=O ZINC000095486226 291028873 /nfs/dbraw/zinc/02/88/73/291028873.db2.gz KPGAEUHVWSKRCA-WVNGTWQKSA-N 1 1 353.415 0.245 1 0 biogenic,in-vitro FCAFMO CC[C@@H]1C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@H+]3C[C@H](C[C@@H]23)OC1=O ZINC000095486226 291028875 /nfs/dbraw/zinc/02/88/75/291028875.db2.gz KPGAEUHVWSKRCA-WVNGTWQKSA-N 1 1 353.415 0.245 1 0 biogenic,in-vitro FCAFMO C[NH+]1CCN(C(=O)CCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)CC1 ZINC000020153055 211270933 /nfs/dbraw/zinc/27/09/33/211270933.db2.gz GABUUVQGEUWDQC-UHFFFAOYSA-N 1 1 364.833 0.897 1 0 FCAFMO O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](CCO)CC1 ZINC000064251982 212036790 /nfs/dbraw/zinc/03/67/90/212036790.db2.gz GCNYORMJDCRZFH-LJQANCHMSA-N 1 1 358.442 0.033 1 0 FCAFMO Cn1c(=O)c2c(n(C)c1=O)NCN(CC[N@H+]1CCc3ccccc3C1)C2 ZINC000020320130 211275033 /nfs/dbraw/zinc/27/50/33/211275033.db2.gz UPQYQFYUHAKLDK-UHFFFAOYSA-N 1 1 355.442 0.327 1 0 FCAFMO CC[N@H+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6O)[C@@H](C[C@@H]32)[C@@H]14 ZINC000095911984 291028896 /nfs/dbraw/zinc/02/88/96/291028896.db2.gz UMENVHXIPMXIRD-SRMIMWMZSA-N 1 1 363.498 0.597 1 0 biogenic,in-vitro FCAFMO C[NH+]1CCN(C(=O)CN2c3ccc(F)cc3C(=O)N3CCC[C@@H]3C2=O)CC1 ZINC000065306827 221198319 /nfs/dbraw/zinc/19/83/19/221198319.db2.gz HJLFOPZWQMESTI-MRXNPFEDSA-N 1 1 374.416 0.551 1 0 FCAFMO COc1ccccc1OCc1cc(C(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)[nH]n1 ZINC000067856772 221296865 /nfs/dbraw/zinc/29/68/65/221296865.db2.gz FQQUORYWDZRVBT-GJZGRUSLSA-N 1 1 360.414 0.744 1 0 FCAFMO Nc1cc(N2CC[N@H+]3C[C@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585777 132868809 /nfs/dbraw/zinc/86/88/09/132868809.db2.gz NQHNXCOAFMEGDZ-OLZOCXBDSA-N 1 1 369.429 0.859 1 0 FCAFMO NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013490125 220069524 /nfs/dbraw/zinc/06/95/24/220069524.db2.gz QAICPHMNUHNDMC-WUHBCXKYSA-N 1 1 368.433 0.919 1 0 in-vivo FCAFMO CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000020533059 220331135 /nfs/dbraw/zinc/33/11/35/220331135.db2.gz LFGGJUZKMJECQN-MRXNPFEDSA-N 1 1 372.535 0.449 1 0 FCAFMO Nc1cccc(-c2ccc(C(=O)N[C@H](CC[NH3+])C(=O)N3CCNCC3)o2)c1 ZINC000028397767 220573404 /nfs/dbraw/zinc/57/34/04/220573404.db2.gz WEPQTDPKMVYVAO-OAHLLOKOSA-N 1 1 371.441 0.408 1 0 FCAFMO COc1ccc(-n2c(=O)cnc3cnc(N4CC[NH+](C)CC4)nc32)cc1 ZINC000004238912 536550910 /nfs/dbraw/zinc/55/09/10/536550910.db2.gz KZCPDXZLFPOQIK-UHFFFAOYSA-N 1 1 352.398 0.936 1 0 FCAFMO CC1CCC(OCCCCCC[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1 ZINC000066100683 221242063 /nfs/dbraw/zinc/24/20/63/221242063.db2.gz PFDXNLUZAWZWAC-WGIWXZLNSA-N 1 1 359.507 0.901 1 0 FCAFMO Cc1ccc(N2CC[C@]3(O)CC[N@@H+](CCN4CCCC4=O)C[C@@H]3C2)nn1 ZINC000092038275 132205697 /nfs/dbraw/zinc/20/56/97/132205697.db2.gz IIIFMXLWRSYWCJ-VQIMIIECSA-N 1 1 359.474 0.671 1 0 FCAFMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000029482249 487724513 /nfs/dbraw/zinc/72/45/13/487724513.db2.gz ASKAWQZDBLFFBQ-LBPRGKRZSA-N 1 1 355.460 0.899 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@@H+](C)C2)[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1 ZINC000001043997 219357584 /nfs/dbraw/zinc/35/75/84/219357584.db2.gz RCTYEPKUIQTYDB-DPMMWBKBSA-N 1 1 358.394 0.274 1 0 FCAFMO CC1=C(C(=O)O[C@@H]2CCC[N@H+](C)C2)[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1 ZINC000001043997 219357586 /nfs/dbraw/zinc/35/75/86/219357586.db2.gz RCTYEPKUIQTYDB-DPMMWBKBSA-N 1 1 358.394 0.274 1 0 FCAFMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000049066946 221017659 /nfs/dbraw/zinc/01/76/59/221017659.db2.gz FLRBAYNYIRAMDJ-BBRMVZONSA-N 1 1 353.382 0.799 1 0 FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@]4(O)[C@@H](OC)[C@@H](O)C3 ZINC000049088015 221018766 /nfs/dbraw/zinc/01/87/66/221018766.db2.gz UHRGPVJRLXHZFG-OOXWPESWSA-N 1 1 363.410 0.656 1 0 in-vivo FCAFMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@]4(O)[C@@H](OC)[C@@H](O)C3 ZINC000049088015 221018768 /nfs/dbraw/zinc/01/87/68/221018768.db2.gz UHRGPVJRLXHZFG-OOXWPESWSA-N 1 1 363.410 0.656 1 0 in-vivo FCAFMO C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2cccs2)c2c1nc[nH+]c2N ZINC000068198903 221313902 /nfs/dbraw/zinc/31/39/02/221313902.db2.gz YJAZFMYSZBPQEB-KHTZZEJVSA-N 1 1 362.411 0.744 1 0 FCAFMO COC(=O)CCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000012754199 220024985 /nfs/dbraw/zinc/02/49/85/220024985.db2.gz DZEDEQVMDAIYEP-HNNXBMFYSA-N 1 1 353.463 0.827 1 0 FCAFMO Cn1c2nnc(CCCC(=O)N3CC[NH+](C)CC3)n2c2ccsc2c1=O ZINC000020131811 220314077 /nfs/dbraw/zinc/31/40/77/220314077.db2.gz UJXGJMARAWRGRZ-UHFFFAOYSA-N 1 1 374.470 0.739 1 0 FCAFMO C/C=C1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@@H+]3CC[C@@H](OC1=O)[C@@H]23 ZINC000064728626 221151382 /nfs/dbraw/zinc/15/13/82/221151382.db2.gz BCJMNZRQJAVDLD-XMUXOPMXSA-N 1 1 351.399 0.165 1 0 FCAFMO C/C=C1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@H+]3CC[C@@H](OC1=O)[C@@H]23 ZINC000064728626 221151384 /nfs/dbraw/zinc/15/13/84/221151384.db2.gz BCJMNZRQJAVDLD-XMUXOPMXSA-N 1 1 351.399 0.165 1 0 FCAFMO C[NH+]1CCN(C(=O)CN2c3ccc(F)cc3C(=O)N3CCC[C@H]3C2=O)CC1 ZINC000065306828 221198028 /nfs/dbraw/zinc/19/80/28/221198028.db2.gz HJLFOPZWQMESTI-INIZCTEOSA-N 1 1 374.416 0.551 1 0 FCAFMO