smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[NH+](C)C)C1CC[NH+]([C@@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095381234 728480644 /nfs/dbraw/zinc/48/06/44/728480644.db2.gz YXONXQAKHFWERE-QGZVFWFLSA-N 1 1 371.884 2.563 1 0 FFAFMO Nc1nc2c(c(N3C[C@H]4CCC[NH2+][C@@H]4C3)n1)CCC[C@@H](c1ccccc1)C2 ZINC000169362914 206252909 /nfs/dbraw/zinc/25/29/09/206252909.db2.gz VJUGZSKEQACKNI-MBOZVWFJSA-N 1 1 363.509 2.910 1 0 FFAFMO Nc1ccccc1NC(=O)c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)nc1 ZINC000028824518 136153482 /nfs/dbraw/zinc/15/34/82/136153482.db2.gz AHCWVEIHIWKIES-MRXNPFEDSA-N 1 1 351.454 2.591 1 0 FFAFMO COc1cc(C(=O)c2c(N)sc3c2CC[N@H+](C)C3)cc(OC)c1OC ZINC000040972831 205086634 /nfs/dbraw/zinc/08/66/34/205086634.db2.gz YBDVNSSEUQSEKX-UHFFFAOYSA-N 1 1 362.451 2.575 1 0 FFAFMO COc1cc(C(=O)c2c(N)sc3c2CC[N@@H+](C)C3)cc(OC)c1OC ZINC000040972831 205086636 /nfs/dbraw/zinc/08/66/36/205086636.db2.gz YBDVNSSEUQSEKX-UHFFFAOYSA-N 1 1 362.451 2.575 1 0 FFAFMO COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CC[N@@H+](C)C[C@H]32)cc(OC)c1OC ZINC000169341324 206252143 /nfs/dbraw/zinc/25/21/43/206252143.db2.gz WKIBVCUQGIAFNQ-FVQBIDKESA-N 1 1 363.454 2.990 1 0 FFAFMO COC(=O)[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@@H]2CC[C@@H]1O ZINC000007998075 204314335 /nfs/dbraw/zinc/31/43/35/204314335.db2.gz BLGXFZZNTVWLAY-DATJGWQGSA-N 1 1 354.450 2.647 1 0 FFAFMO COC(=O)[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@@H]2CC[C@@H]1O ZINC000007998075 204314339 /nfs/dbraw/zinc/31/43/39/204314339.db2.gz BLGXFZZNTVWLAY-DATJGWQGSA-N 1 1 354.450 2.647 1 0 FFAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(N)c(Br)c1)[N@H+]2C ZINC000056727965 205232976 /nfs/dbraw/zinc/23/29/76/205232976.db2.gz LDJPMOIHMAEPSX-HKCMKHECSA-N 1 1 353.260 2.771 1 0 FFAFMO COc1cc(Sc2[nH]c3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC ZINC000045358625 205121474 /nfs/dbraw/zinc/12/14/74/205121474.db2.gz QASSHRWUUXMZLT-UHFFFAOYSA-N 1 1 361.427 2.608 1 0 FFAFMO NC(=O)CN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000028020141 204872626 /nfs/dbraw/zinc/87/26/26/204872626.db2.gz WLUBUOCSDSVUKG-QUCCMNQESA-N 1 1 371.431 2.644 1 0 FFAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1 ZINC000059260601 205279906 /nfs/dbraw/zinc/27/99/06/205279906.db2.gz WGDBSIUKEGGNAD-YLJYHZDGSA-N 1 1 371.529 2.529 1 0 FFAFMO NC(=[NH2+])c1cc2nc(-c3cccc(OC[C@@H]4CCCO4)c3O)[nH]c2cc1F ZINC000013444369 581096710 /nfs/dbraw/zinc/09/67/10/581096710.db2.gz YLUBBMAMBPRAKF-JTQLQIEISA-N 1 1 370.384 2.916 1 0 FFAFMO COC(=O)[C@@]12C[C@@H](O)CC[C@@H]1C[N@H+]1CCc3c4ccccc4[nH]c3[C@@H]1C2 ZINC000033829907 291060665 /nfs/dbraw/zinc/06/06/65/291060665.db2.gz DJYUVQHOELNJST-VOJYLLLMSA-N 1 1 354.450 2.791 1 0 biogenic,in-vitro FFAFMO C[C@@]1(O)C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)[C@H]4OCC[N@H+]4[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095918718 291063371 /nfs/dbraw/zinc/06/33/71/291063371.db2.gz ADWWSTLDHHDKTM-DYGTYFQGSA-N 1 1 357.494 2.590 1 0 biogenic,in-vitro FFAFMO CN1CCC[C@@]2(CC[N@@H+](Cc3cnn(-c4ccc(Cl)cc4)c3)C2)C1=O ZINC000012075623 506814237 /nfs/dbraw/zinc/81/42/37/506814237.db2.gz FMXYJXWFDOJFQQ-IBGZPJMESA-N 1 1 358.873 2.970 1 0 FFAFMO CC[C@]1(O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2Oc2ccc(F)cc21 ZINC000045367581 205122251 /nfs/dbraw/zinc/12/22/51/205122251.db2.gz LPEOCEBBOVEJDF-NRFANRHFSA-N 1 1 370.424 2.965 1 0 FFAFMO CN1CC[NH+](Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1 ZINC000043196748 205101587 /nfs/dbraw/zinc/10/15/87/205101587.db2.gz QEYZDQKYDMAJAJ-UHFFFAOYSA-N 1 1 369.490 2.626 1 0 FFAFMO C[N@@H+](CCCn1c(=O)[nH]c2ccc(Cl)cc2c1=O)Cc1ccccc1 ZINC000049073059 205169154 /nfs/dbraw/zinc/16/91/54/205169154.db2.gz PRRCKHKYWTUVDE-UHFFFAOYSA-N 1 1 357.841 2.865 1 0 FFAFMO O=c1ccc(-c2ccccc2)nn1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000098083250 132232075 /nfs/dbraw/zinc/23/20/75/132232075.db2.gz GJDSMCSPHGVZQW-UHFFFAOYSA-N 1 1 360.461 2.733 1 0 FFAFMO O=C(c1ccncc1)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055308333 136126414 /nfs/dbraw/zinc/12/64/14/136126414.db2.gz CPGDBGWXMPQUJO-FQEVSTJZSA-N 1 1 368.456 2.648 3 0 FFAFMO C[C@]12CCOC[C@@H]1[C@]1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2 ZINC000103253286 209251262 /nfs/dbraw/zinc/25/12/62/209251262.db2.gz ZRALUYSQRKNIJM-VDGAXYAQSA-N 1 1 369.396 2.616 1 0 FFAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[C@H]2CCCC[N@H+]2C1 ZINC000039438943 208209813 /nfs/dbraw/zinc/20/98/13/208209813.db2.gz VTFNJDHZVZDGIG-QWHCGFSZSA-N 1 1 351.878 2.925 1 0 FFAFMO O=C1C[C@@H]2[N@H+](CC3CC3)CC[C@]34CC(O)=C1C[C@]23Cc1ccc(O)cc14 ZINC000095560148 209080652 /nfs/dbraw/zinc/08/06/52/209080652.db2.gz WWZJATZYCGKHLQ-FBEWHJACSA-N 1 1 351.446 2.609 1 0 FFAFMO O=C1C[C@@H]2[N@H+](CC3CC3)CC[C@]34CC(=O)[C@H]1C[C@]23Cc1ccc(O)cc14 ZINC000095560148 209080657 /nfs/dbraw/zinc/08/06/57/209080657.db2.gz WWZJATZYCGKHLQ-FBEWHJACSA-N 1 1 351.446 2.609 1 0 FFAFMO O=C1C[C@@H]2[N@@H+](CC3CC3)CC[C@]34CC(=O)[C@H]1C[C@]23Cc1ccc(O)cc14 ZINC000095560148 209080660 /nfs/dbraw/zinc/08/06/60/209080660.db2.gz WWZJATZYCGKHLQ-FBEWHJACSA-N 1 1 351.446 2.609 1 0 FFAFMO CCNc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1 ZINC000006385399 535527074 /nfs/dbraw/zinc/52/70/74/535527074.db2.gz XUPVEUROLPQTGK-UHFFFAOYSA-N 1 1 365.437 2.663 1 0 FFAFMO CC(=O)Nc1ccc(N2C(=O)C[C@@H]([N@H+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1 ZINC000004164073 207005410 /nfs/dbraw/zinc/00/54/10/207005410.db2.gz ZPZXBSYRQXXUMN-AYOQOUSVSA-N 1 1 369.465 2.932 1 0 FFAFMO Cc1csc2c1ncnc2N1CC[NH2+][C@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000072156806 136143015 /nfs/dbraw/zinc/14/30/15/136143015.db2.gz QJTLAUSNKCYMEL-AWEZNQCLSA-N 1 1 371.441 2.556 1 0 FFAFMO COc1cc2c(c(OC)c1OC)[C@@H](OC)O[C@@H]1CC=C3CC[N@@H+](C)[C@H]3[C@H]21 ZINC000095564100 209080609 /nfs/dbraw/zinc/08/06/09/209080609.db2.gz LPEKOSCSUJGQQB-PCFVDWANSA-N 1 1 361.438 2.874 1 0 FFAFMO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12 ZINC000103253326 209251182 /nfs/dbraw/zinc/25/11/82/209251182.db2.gz XHIKAANVFPHWTD-IEZWGBDMSA-N 1 1 371.824 2.740 1 0 FFAFMO COc1c(O)ccc2c1[C@@]13CC[N@@H+](CC4CC4)[C@@H](C2)[C@]1(OC)CCC(=O)C3 ZINC000034137071 208103505 /nfs/dbraw/zinc/10/35/05/208103505.db2.gz HHLFEKGPFKSEJX-YUXAGFNASA-N 1 1 371.477 2.817 1 0 FFAFMO CC(C)(Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21 ZINC000035942289 208137147 /nfs/dbraw/zinc/13/71/47/208137147.db2.gz GTTZQULJQRNNER-HNNXBMFYSA-N 1 1 358.463 2.940 1 0 FFAFMO COC(=O)C1=CN[C@@H](C)[C@@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640966 208261149 /nfs/dbraw/zinc/26/11/49/208261149.db2.gz QRQPCYRAKCACCD-UBTURXDTSA-N 1 1 351.450 2.752 1 0 FFAFMO COC(=O)C1=CN[C@@H](C)[C@@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640966 208261152 /nfs/dbraw/zinc/26/11/52/208261152.db2.gz QRQPCYRAKCACCD-UBTURXDTSA-N 1 1 351.450 2.752 1 0 FFAFMO COC(=O)C1=C[C@@]23C=CC[N@@H+]4CC[C@@]5(c6cccc(OC)c6N[C@]15CC2)[C@@H]43 ZINC000014827760 291060049 /nfs/dbraw/zinc/06/00/49/291060049.db2.gz ODBHRWMYWUAHLS-DXBBTUNJSA-N 1 1 364.445 2.635 1 0 biogenic,in-vitro FFAFMO Cc1noc(C)c1C(=O)N1CCC[C@@]2(CC[N@H+](Cc3nccs3)C2)C1 ZINC000004238185 207007793 /nfs/dbraw/zinc/00/77/93/207007793.db2.gz CEVAQOMZPLUNEK-SFHVURJKSA-N 1 1 360.483 2.876 1 0 FFAFMO Cc1noc(C)c1C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3nccs3)C2)C1 ZINC000004238185 207007797 /nfs/dbraw/zinc/00/77/97/207007797.db2.gz CEVAQOMZPLUNEK-SFHVURJKSA-N 1 1 360.483 2.876 1 0 FFAFMO Cc1cc(C(F)(F)F)cc(N2CCC3(CCC(=O)N(CCO)C3)CC2)[nH+]1 ZINC000091665363 132203033 /nfs/dbraw/zinc/20/30/33/132203033.db2.gz PKNOZVJWJHSAFE-UHFFFAOYSA-N 1 1 371.403 2.610 1 0 FFAFMO O=C(c1ccoc1)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000061969210 136132685 /nfs/dbraw/zinc/13/26/85/136132685.db2.gz MGOQYHQSWJHPNP-IBGZPJMESA-N 1 1 357.429 2.846 3 0 FFAFMO CC1(C)[C@@H]2CC[C@@]1([C@@H](O)C[NH+]1CCN(c3ccccc3F)CC1)C(=O)C2 ZINC000169333721 535037687 /nfs/dbraw/zinc/03/76/87/535037687.db2.gz POSYEVBLZTVDNW-JJXUHFIVSA-N 1 1 360.473 2.704 1 0 FFAFMO CCOC(=O)N1CCC(C[N@H+]2CC[C@@H](N3C(=O)Cc4ccccc43)C2)CC1 ZINC000095591578 209083673 /nfs/dbraw/zinc/08/36/73/209083673.db2.gz BPIMWCPHYBQONW-GOSISDBHSA-N 1 1 371.481 2.519 1 0 FFAFMO O=C1OC2(CCN(c3[nH]c4cc5c(cc4[nH+]3)OCO5)CC2)c2ccccc21 ZINC000040938619 208276397 /nfs/dbraw/zinc/27/63/97/208276397.db2.gz GPZACUUECXJTSU-UHFFFAOYSA-N 1 1 363.373 2.958 1 0 FFAFMO COC(=O)C1=CN[C@H](C)[C@@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640963 208261723 /nfs/dbraw/zinc/26/17/23/208261723.db2.gz QRQPCYRAKCACCD-JPFBJGCUSA-N 1 1 351.450 2.752 1 0 FFAFMO COC(=O)C1=CN[C@H](C)[C@@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640963 208261730 /nfs/dbraw/zinc/26/17/30/208261730.db2.gz QRQPCYRAKCACCD-JPFBJGCUSA-N 1 1 351.450 2.752 1 0 FFAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+][C@H]1CCCc3ccccc31)ccc2O ZINC000058582478 208585960 /nfs/dbraw/zinc/58/59/60/208585960.db2.gz VFSCBASJPGZOGO-HOCLYGCPSA-N 1 1 356.447 2.996 1 0 FFAFMO Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CC[N@H+]3C2)cc1 ZINC000003825236 132385725 /nfs/dbraw/zinc/38/57/25/132385725.db2.gz QXWNESOGWFJDFR-PBHICJAKSA-N 1 1 360.408 2.734 1 0 in-vivo FFAFMO [NH3+]Cc1noc(-c2nn(Cc3ccc(-n4cccn4)cc3)c3ccccc32)n1 ZINC000142374972 209379598 /nfs/dbraw/zinc/37/95/98/209379598.db2.gz XBOLDSIHPNCOOP-UHFFFAOYSA-N 1 1 371.404 2.779 1 0 FFAFMO COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@@H]2CC[C@@H]1O ZINC000008612943 207239319 /nfs/dbraw/zinc/23/93/19/207239319.db2.gz BLGXFZZNTVWLAY-MUKCLNALSA-N 1 1 354.450 2.647 1 0 FFAFMO COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@@H]2CC[C@@H]1O ZINC000008612943 207239322 /nfs/dbraw/zinc/23/93/22/207239322.db2.gz BLGXFZZNTVWLAY-MUKCLNALSA-N 1 1 354.450 2.647 1 0 FFAFMO COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC(C)C)c2cc1OC ZINC000036382501 208159536 /nfs/dbraw/zinc/15/95/36/208159536.db2.gz BWYAJHPZOGUXHA-UHFFFAOYSA-N 1 1 359.474 2.609 1 0 FFAFMO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000015065507 211117369 /nfs/dbraw/zinc/11/73/69/211117369.db2.gz OQSBVBNENOAZQE-INIZCTEOSA-N 1 1 354.454 2.906 1 0 FFAFMO CC(C)C[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CC[NH2+]1 ZINC000095583160 132215755 /nfs/dbraw/zinc/21/57/55/132215755.db2.gz MCQPMCDEXWCMDM-CYBMUJFWSA-N 1 1 354.433 2.983 1 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c[nH]nc2C1 ZINC000040877201 136120596 /nfs/dbraw/zinc/12/05/96/136120596.db2.gz MNBXINPRAIZJNI-NRFANRHFSA-N 1 1 367.541 2.801 1 0 FFAFMO CCC[N@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2cn[nH]c2C1 ZINC000040877201 136120597 /nfs/dbraw/zinc/12/05/97/136120597.db2.gz MNBXINPRAIZJNI-NRFANRHFSA-N 1 1 367.541 2.801 1 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2cn[nH]c2C1 ZINC000040877201 136120598 /nfs/dbraw/zinc/12/05/98/136120598.db2.gz MNBXINPRAIZJNI-NRFANRHFSA-N 1 1 367.541 2.801 1 0 FFAFMO COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]2CC[C@@H]1O ZINC000009210416 506684856 /nfs/dbraw/zinc/68/48/56/506684856.db2.gz BLGXFZZNTVWLAY-LCSDLDFTSA-N 1 1 354.450 2.647 1 0 FFAFMO COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]2CC[C@@H]1O ZINC000009210416 506684860 /nfs/dbraw/zinc/68/48/60/506684860.db2.gz BLGXFZZNTVWLAY-LCSDLDFTSA-N 1 1 354.450 2.647 1 0 FFAFMO Fc1ccc(OC[C@H]2CC[C@@H]3CN(c4ncc(F)cn4)CC[N@H+]3C2)cc1 ZINC000000601673 526357166 /nfs/dbraw/zinc/35/71/66/526357166.db2.gz QXWNESOGWFJDFR-WMLDXEAASA-N 1 1 360.408 2.734 1 0 FFAFMO CC[N@H+]1CCCCCCC[C@H](NC(=O)c2cc3n[nH]nc3cc2OC)C1 ZINC000000578169 210250941 /nfs/dbraw/zinc/25/09/41/210250941.db2.gz KFPRPCFGUGLTDN-AWEZNQCLSA-N 1 1 359.474 2.741 1 0 FFAFMO CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCC[N@H+]2CC)c1O ZINC000013821895 211062159 /nfs/dbraw/zinc/06/21/59/211062159.db2.gz XGLIHZCJAFMECG-AWEZNQCLSA-N 1 1 350.459 2.576 1 0 FFAFMO O=C(c1ccoc1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000061969209 136132693 /nfs/dbraw/zinc/13/26/93/136132693.db2.gz MGOQYHQSWJHPNP-LJQANCHMSA-N 1 1 357.429 2.846 3 0 FFAFMO Cc1csc2c1ncnc2N1CC[NH2+][C@@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000072156807 136143173 /nfs/dbraw/zinc/14/31/73/136143173.db2.gz QJTLAUSNKCYMEL-CQSZACIVSA-N 1 1 371.441 2.556 1 0 FFAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC ZINC000005650379 210229923 /nfs/dbraw/zinc/22/99/23/210229923.db2.gz CRDCKDWZBHLFAS-OAHLLOKOSA-N 1 1 352.450 2.820 1 0 FFAFMO CN1CCC[C@]2(CC[N@@H+](Cc3cnn(-c4ccc(Cl)cc4)c3)C2)C1=O ZINC000012075626 210180912 /nfs/dbraw/zinc/18/09/12/210180912.db2.gz FMXYJXWFDOJFQQ-LJQANCHMSA-N 1 1 358.873 2.970 1 0 FFAFMO CCCc1cc(=O)[nH]c(-c2cccc(CN3CC[N@H+]4CCC[C@@H]4C3)c2)n1 ZINC000020536145 521341243 /nfs/dbraw/zinc/34/12/43/521341243.db2.gz PIFBHUYNBOSBTN-LJQANCHMSA-N 1 1 352.482 2.669 1 0 FFAFMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)Nc1ccc(Cl)c(F)c1 ZINC000066263516 221243728 /nfs/dbraw/zinc/24/37/28/221243728.db2.gz YHZSTPLUXFUXIB-BLLLJJGKSA-N 1 1 367.852 2.798 1 0 FFAFMO COc1cc(C(=O)N[C@H]2CCC[C@H]3C[N@@H+](C)CC[C@@H]32)cc(OC)c1OC ZINC000002012423 210226060 /nfs/dbraw/zinc/22/60/60/210226060.db2.gz QZGOPRYNEGQTLA-BPUTZDHNSA-N 1 1 362.470 2.563 1 0 FFAFMO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12 ZINC000103253328 222329295 /nfs/dbraw/zinc/32/92/95/222329295.db2.gz XHIKAANVFPHWTD-SUMDDJOVSA-N 1 1 371.824 2.740 1 0 FFAFMO C[N@@H+](CCc1ccc(I)cc1)CCN1CCCC1 ZINC000022872587 210235428 /nfs/dbraw/zinc/23/54/28/210235428.db2.gz FHHSUJBNYZMYEI-UHFFFAOYSA-N 1 1 358.267 2.861 1 0 FFAFMO C[N@H+](CCc1ccc(I)cc1)CCN1CCCC1 ZINC000022872587 210235433 /nfs/dbraw/zinc/23/54/33/210235433.db2.gz FHHSUJBNYZMYEI-UHFFFAOYSA-N 1 1 358.267 2.861 1 0 FFAFMO COc1cc2nc(-c3ccccc3O)nc(N[C@H]3CC[NH2+]C3)c2cc1OC ZINC000059285638 212015834 /nfs/dbraw/zinc/01/58/34/212015834.db2.gz DDYISLWLEWGTFI-LBPRGKRZSA-N 1 1 366.421 2.793 1 0 FFAFMO Cc1ccc(C[N@H+]2CCC[C@@H]2C(=O)Nc2cccc(-n3cnnn3)c2)s1 ZINC000012019891 211292532 /nfs/dbraw/zinc/29/25/32/211292532.db2.gz BJQJAHMKCPEHID-QGZVFWFLSA-N 1 1 368.466 2.635 1 0 FFAFMO O=C(NCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443399 211033610 /nfs/dbraw/zinc/03/36/10/211033610.db2.gz CSZLRTXLHDVGDH-WOJBJXKFSA-N 1 1 365.452 2.790 1 0 FFAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000033895559 210246520 /nfs/dbraw/zinc/24/65/20/210246520.db2.gz NRDFDFBBHZSEKP-BLLLJJGKSA-N 1 1 351.878 2.925 1 0 FFAFMO O=C(c1ccccc1)N1CCC([N@@H+]2CCc3cc(O)ccc3[C@H](O)C2)CC1 ZINC000064559385 212040961 /nfs/dbraw/zinc/04/09/61/212040961.db2.gz XZQGWQIWLXSEBC-OAQYLSRUSA-N 1 1 366.461 2.589 1 0 FFAFMO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@@H+]1Cc1ccc(C(F)(F)F)cc1 ZINC000059722014 212017382 /nfs/dbraw/zinc/01/73/82/212017382.db2.gz WIKYGSSBXDDJGE-BVUBDWEXSA-N 1 1 357.372 2.982 3 0 FFAFMO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@H+]1Cc1ccc(C(F)(F)F)cc1 ZINC000059722014 212017384 /nfs/dbraw/zinc/01/73/84/212017384.db2.gz WIKYGSSBXDDJGE-BVUBDWEXSA-N 1 1 357.372 2.982 3 0 FFAFMO CC(=O)OCC[S@](=O)C[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584846 211040523 /nfs/dbraw/zinc/04/05/23/211040523.db2.gz ZUHFHBFMBYNBLT-QDOIMOTRSA-N 1 1 357.903 2.687 1 0 FFAFMO CCn1c(=O)n(C)nc1[C@@H]1CCC[N@@H+](Cc2cccc3cnccc32)C1 ZINC000067934203 221305539 /nfs/dbraw/zinc/30/55/39/221305539.db2.gz MUFICTHCEAOWMU-QGZVFWFLSA-N 1 1 351.454 2.530 1 0 FFAFMO CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CC[NH2+]1 ZINC000095582416 132215679 /nfs/dbraw/zinc/21/56/79/132215679.db2.gz MCQPMCDEXWCMDM-ZDUSSCGKSA-N 1 1 354.433 2.983 1 0 FFAFMO c1nc2c(ncnc2N2CCC3(CC2)C[C@@H](Cc2ccccc2)CC[NH2+]3)[nH]1 ZINC000096910996 132226222 /nfs/dbraw/zinc/22/62/22/132226222.db2.gz LJIMRHWLWFNRRU-QGZVFWFLSA-N 1 1 362.481 2.934 1 0 FFAFMO O=C(c1ccccc1)N1CCC([N@@H+]2CCc3cc(O)ccc3[C@@H](O)C2)CC1 ZINC000064559386 221147167 /nfs/dbraw/zinc/14/71/67/221147167.db2.gz XZQGWQIWLXSEBC-NRFANRHFSA-N 1 1 366.461 2.589 1 0 FFAFMO CCOC(=O)N1CCC([N@H+]2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1 ZINC000068245536 221314523 /nfs/dbraw/zinc/31/45/23/221314523.db2.gz JKJPQSZAVSDSPV-GOSISDBHSA-N 1 1 373.497 2.810 1 0 FFAFMO O=c1oc2ccc(Cl)cc2n1CCC[NH+]1CCN(c2ccccn2)CC1 ZINC000103167705 132236966 /nfs/dbraw/zinc/23/69/66/132236966.db2.gz FPGBOBJIMNJVJQ-UHFFFAOYSA-N 1 1 372.856 2.855 1 0 FFAFMO CCc1nc2ccccc2n1CCC[NH+]1CCN([C@H]2CCCC[C@@H]2O)CC1 ZINC000019851242 522501461 /nfs/dbraw/zinc/50/14/61/522501461.db2.gz GZYOWZPLPMBCST-SFTDATJTSA-N 1 1 370.541 2.910 1 0 FFAFMO O=C(CCc1nc(Cl)n[nH]1)N[C@@H]1CCC[N@@H+](CC2CCCCC2)C1 ZINC000072172583 728210316 /nfs/dbraw/zinc/21/03/16/728210316.db2.gz ZJXJOOWYHQGPCC-CQSZACIVSA-N 1 1 353.898 2.552 1 0 FFAFMO COCC[C@H](C(=O)Oc1c(OC)cccc1OC)[NH+]1CCCCCC1 ZINC000013972573 220099452 /nfs/dbraw/zinc/09/94/52/220099452.db2.gz XJMMEKJKQHBMMQ-OAHLLOKOSA-N 1 1 351.443 2.890 1 0 FFAFMO C[NH+]1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccsc2)CC1 ZINC000098083119 222226478 /nfs/dbraw/zinc/22/64/78/222226478.db2.gz ACMQFBLXRBFEQJ-UHFFFAOYSA-N 1 1 352.463 2.988 1 0 FFAFMO [NH3+]C[C@@H]1CCCc2cc(S(=O)(=O)c3cc(F)cc4[nH]cnc43)ccc21 ZINC000049052208 221017704 /nfs/dbraw/zinc/01/77/04/221017704.db2.gz GEGRUTUYLJXAAU-LBPRGKRZSA-N 1 1 359.426 2.913 1 0 FFAFMO O=S(=O)(Nc1c(O)ccc2c1CCC[C@@H]2C1=[NH+]CCN1)c1ccccc1 ZINC000103272256 222330504 /nfs/dbraw/zinc/33/05/04/222330504.db2.gz OISWPUOQBBLOJT-INIZCTEOSA-N 1 1 371.462 2.615 1 0 FFAFMO CC[N@H+]1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@H]1C[C@H](OC)[C@H]2C[C@H]4[C@@H]1C2=O ZINC000085493122 291059314 /nfs/dbraw/zinc/05/93/14/291059314.db2.gz CWTDIQWAPGCRFL-DFNWTWBSSA-N 1 1 359.510 2.608 1 0 biogenic,in-vitro FFAFMO Cc1[nH+]c2cccc(F)c2c(N)c1CN[C@]1(C(F)(F)F)CCC(=O)O1 ZINC000013864114 220098456 /nfs/dbraw/zinc/09/84/56/220098456.db2.gz DRLCNGLKENUIFI-OAHLLOKOSA-N 1 1 357.307 2.950 1 0 FFAFMO c1n[nH]cc1-c1cnc2ncc(-c3cccc(C[NH+]4CCOCC4)c3)n2c1 ZINC000053244077 221044204 /nfs/dbraw/zinc/04/42/04/221044204.db2.gz FCENIBDOOHPIED-UHFFFAOYSA-N 1 1 360.421 2.619 1 0 FFAFMO C[N@H+]1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000064539312 221147563 /nfs/dbraw/zinc/14/75/63/221147563.db2.gz NFXFNBIPWUYEIM-WXFUMESZSA-N 1 1 372.468 2.968 1 0 FFAFMO CN(CC[NH+](C)C)C1CC[NH+]([C@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095381233 221885063 /nfs/dbraw/zinc/88/50/63/221885063.db2.gz YXONXQAKHFWERE-KRWDZBQOSA-N 1 1 371.884 2.563 1 0 FFAFMO C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[N@@H+](Cc2ccccc2F)C1 ZINC000040424264 581092468 /nfs/dbraw/zinc/09/24/68/581092468.db2.gz BCCUYXQTHHGUHR-FQEVSTJZSA-N 1 1 352.413 2.965 1 0 FFAFMO C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CC[N@@H+](Cc2ccccc2F)C1 ZINC000040424264 581092470 /nfs/dbraw/zinc/09/24/70/581092470.db2.gz BCCUYXQTHHGUHR-FQEVSTJZSA-N 1 1 352.413 2.965 1 0 FFAFMO CCc1[nH]c(=O)n(C(=O)C(C)C)c1C(=O)c1ccc(-n2cc[nH+]c2C)cc1 ZINC000000575731 219305015 /nfs/dbraw/zinc/30/50/15/219305015.db2.gz ZVLJCWFOIFCONO-UHFFFAOYSA-N 1 1 366.421 2.760 1 0 FFAFMO COc1cc(CCc2cccc3[nH+]c(N)nc(N)c23)cc(OC)c1OC ZINC000013740542 220092018 /nfs/dbraw/zinc/09/20/18/220092018.db2.gz ICUYNYUOYHOQEB-UHFFFAOYSA-N 1 1 354.410 2.605 1 0 FFAFMO O=C(c1ccncc1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055308331 136126382 /nfs/dbraw/zinc/12/63/82/136126382.db2.gz CPGDBGWXMPQUJO-HXUWFJFHSA-N 1 1 368.456 2.648 3 0 FFAFMO CCn1c(C(=O)NCCC[NH+]2CCOCC2)cc2sc(Cl)cc21 ZINC000020355642 220324421 /nfs/dbraw/zinc/32/44/21/220324421.db2.gz CLGNACJJIQWXSU-UHFFFAOYSA-N 1 1 355.891 2.828 1 0 FFAFMO C[N@@H+](CCc1cccc(I)c1)CCN1CCCC1 ZINC000022872593 220401424 /nfs/dbraw/zinc/40/14/24/220401424.db2.gz ZEXAWTKRIHYTFO-UHFFFAOYSA-N 1 1 358.267 2.861 1 0 FFAFMO C[N@H+](CCc1cccc(I)c1)CCN1CCCC1 ZINC000022872593 220401427 /nfs/dbraw/zinc/40/14/27/220401427.db2.gz ZEXAWTKRIHYTFO-UHFFFAOYSA-N 1 1 358.267 2.861 1 0 FFAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000058529308 221120741 /nfs/dbraw/zinc/12/07/41/221120741.db2.gz NRDFDFBBHZSEKP-WBMJQRKESA-N 1 1 351.878 2.925 1 0 FFAFMO c1nc2c(ncnc2N2CCC3(CC[C@H](Cc4ccccc4)C[NH2+]3)CC2)[nH]1 ZINC000096910998 132226233 /nfs/dbraw/zinc/22/62/33/132226233.db2.gz YKKDWWUEJJZKOW-QGZVFWFLSA-N 1 1 362.481 2.934 1 0 FFAFMO CCCCCC(=O)C[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCC[N@H+]12 ZINC000013383028 291058925 /nfs/dbraw/zinc/05/89/25/291058925.db2.gz RKTWGMYTKBSCLV-OALUTQOASA-N 1 1 363.546 2.805 1 0 biogenic,in-vitro FFAFMO CC(C)NC(=O)[C@@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccc3ccccc3n2)C1 ZINC000096064910 222010969 /nfs/dbraw/zinc/01/09/69/222010969.db2.gz FORATGYRGRHDRG-NSISKUIASA-N 1 1 353.466 2.739 1 0 FFAFMO CNC(=O)COC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2[nH+]cnc3[nH]ccc32)C1 ZINC000066251532 205364544 /nfs/dbraw/zinc/36/45/44/205364544.db2.gz WDLBWWINQSYDNG-AESZEHBQSA-N 1 1 373.501 2.598 1 0 FFAFMO C[NH+]1CCN(C(=O)c2ccc3c(c2)Oc2ccc(F)cc2[C@@]3(C)O)CC1 ZINC000045366537 205120802 /nfs/dbraw/zinc/12/08/02/205120802.db2.gz KKMHJHIDMHNWKZ-FQEVSTJZSA-N 1 1 356.397 2.575 1 0 FFAFMO c1nc2c(ncnc2N2CCC3(CC2)C[C@H](Cc2ccccc2)CC[NH2+]3)[nH]1 ZINC000096910995 132226360 /nfs/dbraw/zinc/22/63/60/132226360.db2.gz LJIMRHWLWFNRRU-KRWDZBQOSA-N 1 1 362.481 2.934 1 0 FFAFMO CCN1C(=O)COc2cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000103249217 132237264 /nfs/dbraw/zinc/23/72/64/132237264.db2.gz XUJWIEVOJXTNNM-UHFFFAOYSA-N 1 1 369.440 2.893 1 0 FFAFMO CC1(C)[C@@H]2CC[C@@]1([C@H](O)C[NH+]1CCN(c3ccccc3F)CC1)C(=O)C2 ZINC000169334456 535036808 /nfs/dbraw/zinc/03/68/08/535036808.db2.gz POSYEVBLZTVDNW-VMRPVKRXSA-N 1 1 360.473 2.704 1 0 FFAFMO COc1cc(Br)cc2c1O[C@H]1C(=O)C[C@H]3C[C@@]21CC[N@H+]3C ZINC000006018034 204233678 /nfs/dbraw/zinc/23/36/78/204233678.db2.gz GRTJJLDQBHAIRY-HNHYXYPQSA-N 1 1 352.228 2.524 1 0 FFAFMO CNc1nc(N2CCC[C@@H]2CN2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000040828842 205081891 /nfs/dbraw/zinc/08/18/91/205081891.db2.gz WCLMWQNKAQWYQD-OAHLLOKOSA-N 1 1 374.920 2.541 1 0 FFAFMO CNC(=O)c1ccc(Oc2ccc3c(c2)CC[N@@H+](C2CCC2)CC3)nn1 ZINC000103242306 205990247 /nfs/dbraw/zinc/99/02/47/205990247.db2.gz VBSPBTHOEWKBCA-UHFFFAOYSA-N 1 1 352.438 2.582 1 0 FFAFMO CNc1nc(N2CCC[C@H]2CN2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000040828844 205081512 /nfs/dbraw/zinc/08/15/12/205081512.db2.gz WCLMWQNKAQWYQD-HNNXBMFYSA-N 1 1 374.920 2.541 1 0 FFAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(Br)c(C)cc(O)c1OC ZINC000064453432 205299035 /nfs/dbraw/zinc/29/90/35/205299035.db2.gz WPPXGSPIOUEOGW-NSHDSACASA-N 1 1 371.275 2.686 1 0 FFAFMO O=C(O[C@H]1CC(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C1)[C@H]34)c1ccccc1 ZINC000066078300 205362966 /nfs/dbraw/zinc/36/29/66/205362966.db2.gz FEUJGSXHEUINDU-MERXZDIISA-N 1 1 368.477 2.707 1 0 FFAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000169300960 206249170 /nfs/dbraw/zinc/24/91/70/206249170.db2.gz NRDFDFBBHZSEKP-LRDDRELGSA-N 1 1 351.878 2.925 1 0 FFAFMO CC[N@@H+](CCO)[C@@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@H](C)[C@@H]1O ZINC000096941841 132226918 /nfs/dbraw/zinc/22/69/18/132226918.db2.gz IZOARWHJKXCMQB-HBGVWJBISA-N 1 1 368.477 2.760 1 0 FFAFMO O=c1oc2ncccc2n1CC[NH+]1CCN(c2cccc3ccccc32)CC1 ZINC000028261883 132918003 /nfs/dbraw/zinc/91/80/03/132918003.db2.gz HDBDWCYTLHQPHE-UHFFFAOYSA-N 1 1 374.444 2.965 1 0 FFAFMO O=C(CCc1nc(Cl)n[nH]1)N[C@H]1CCC[N@@H+](CC2CCCCC2)C1 ZINC000072172582 728210131 /nfs/dbraw/zinc/21/01/31/728210131.db2.gz ZJXJOOWYHQGPCC-AWEZNQCLSA-N 1 1 353.898 2.552 1 0 FFAFMO CCc1cnc(N2CC[NH+](Cc3cc(F)ccc3-c3cn[nH]c3)CC2)nc1 ZINC000066080436 536059350 /nfs/dbraw/zinc/05/93/50/536059350.db2.gz UJTDHFJJKQHTJH-UHFFFAOYSA-N 1 1 366.444 2.890 1 0 FFAFMO COCC[C@@H]1C[C@@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@](C(=O)OC)(C2)[C@@H]13 ZINC000003951608 204117538 /nfs/dbraw/zinc/11/75/38/204117538.db2.gz DTJQBBHYRQYDEG-RLHIPHHXSA-N 1 1 368.477 2.882 1 0 FFAFMO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4nccs4)n[nH]c2-3)CC1 ZINC000040565943 205071898 /nfs/dbraw/zinc/07/18/98/205071898.db2.gz XXTICJCISXSXOC-UHFFFAOYSA-N 1 1 351.479 2.852 1 0 FFAFMO C/C=C\[C@@H]1C[C@H](C(=O)OC(C)C)[NH2+][C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC ZINC000066258806 205364986 /nfs/dbraw/zinc/36/49/86/205364986.db2.gz XCZDPSSWSWROBD-NQCMTIKDSA-N 1 1 368.518 2.571 1 0 FFAFMO CCCC(O)=C1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@H+]3C)[C@@H](O5)C1=O ZINC000195064165 206329824 /nfs/dbraw/zinc/32/98/24/206329824.db2.gz XXYXPBFLSNTPKS-DJTPWJCASA-N 1 1 369.461 2.529 1 0 FFAFMO CCCC(=O)C1=C(O)[C@@H]2Oc3c4c(ccc3OC)C[C@H]3[C@@H](C1)[C@]42CC[N@@H+]3C ZINC000195064165 206329826 /nfs/dbraw/zinc/32/98/26/206329826.db2.gz XXYXPBFLSNTPKS-DJTPWJCASA-N 1 1 369.461 2.529 1 0 FFAFMO CCCC(=O)C1=C(O)[C@@H]2Oc3c4c(ccc3OC)C[C@H]3[C@@H](C1)[C@]42CC[N@H+]3C ZINC000195064165 206329828 /nfs/dbraw/zinc/32/98/28/206329828.db2.gz XXYXPBFLSNTPKS-DJTPWJCASA-N 1 1 369.461 2.529 1 0 FFAFMO CCOC(=O)[C@]1(CCOC)CCC[N@@H+](Cc2ccc(C(=O)OC)cc2)C1 ZINC000012225231 207349896 /nfs/dbraw/zinc/34/98/96/207349896.db2.gz JLCSYEGSHHPTKD-FQEVSTJZSA-N 1 1 363.454 2.655 1 0 FFAFMO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[C@@H]2CCCC[N@H+]2C1 ZINC000039438941 208210901 /nfs/dbraw/zinc/21/09/01/208210901.db2.gz VTFNJDHZVZDGIG-STQMWFEESA-N 1 1 351.878 2.925 1 0 FFAFMO COc1cc2[nH+]c(NCc3nc4ccccc4[nH]3)nc(N)c2cc1OC ZINC000045202310 208328192 /nfs/dbraw/zinc/32/81/92/208328192.db2.gz BCKGMSAOKYQHSU-UHFFFAOYSA-N 1 1 350.382 2.718 1 0 FFAFMO O=c1ccoc2cc(OCCC[NH+]3CCN(c4ccccn4)CC3)ccc12 ZINC000026570727 132377939 /nfs/dbraw/zinc/37/79/39/132377939.db2.gz NVGYZBZAFVGARK-UHFFFAOYSA-N 1 1 365.433 2.779 1 0 FFAFMO C[N@H+]1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O ZINC000095561249 209081140 /nfs/dbraw/zinc/08/11/40/209081140.db2.gz DGZLHXBKGBELTQ-OAHLLOKOSA-N 1 1 369.856 2.525 1 0 FFAFMO C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=[NH2+])N3)[C@H]12 ZINC000103253295 209250763 /nfs/dbraw/zinc/25/07/63/209250763.db2.gz ZYBCWTRDTPBTDB-ZMTUXBBYSA-N 1 1 369.396 2.614 1 0 FFAFMO CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1ccccc1)cn2CC[NH+](C)C ZINC000045287636 208329953 /nfs/dbraw/zinc/32/99/53/208329953.db2.gz GXMUWMUQLNEQAS-UHFFFAOYSA-N 1 1 371.462 2.633 1 0 FFAFMO Cc1cc(C)cc(N2CC[NH+](CCN3C(=O)c4ccccc4C3=O)CC2)c1 ZINC000169335051 132261623 /nfs/dbraw/zinc/26/16/23/132261623.db2.gz JHOAPADVMAMJKV-UHFFFAOYSA-N 1 1 363.461 2.722 1 0 FFAFMO Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)C[NH+](C)C)cn3)ccc12 ZINC000098083844 209204915 /nfs/dbraw/zinc/20/49/15/209204915.db2.gz YHMDBYRJGABSSK-UHFFFAOYSA-N 1 1 353.378 2.789 1 0 FFAFMO C[NH+]1CCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049088407 581093551 /nfs/dbraw/zinc/09/35/51/581093551.db2.gz OHQBUEYIMQLWTE-UHFFFAOYSA-N 1 1 371.444 2.689 1 0 FFAFMO COC(=O)[C@@]12CC[C@]3(C=CC[N@H+]4CC[C@@]5(c6ccc(OC)cc6N[C@@H]15)[C@@H]43)C2 ZINC000095912650 291060654 /nfs/dbraw/zinc/06/06/54/291060654.db2.gz GVHHWISFNJFBGN-HJWIKWMHSA-N 1 1 366.461 2.715 1 0 biogenic,in-vitro FFAFMO CC(=O)OCC[S@@](=O)C[C@@H]1C[N@@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000036271559 208152590 /nfs/dbraw/zinc/15/25/90/208152590.db2.gz ZUHFHBFMBYNBLT-JCEJCQQGSA-N 1 1 357.903 2.687 1 0 FFAFMO NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000040873580 208273212 /nfs/dbraw/zinc/27/32/12/208273212.db2.gz OUOLOWFYQLLGNP-BAGYTPMASA-N 1 1 354.494 2.759 1 0 FFAFMO CCC[N@H+]1C[C@@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224207 209249773 /nfs/dbraw/zinc/24/97/73/209249773.db2.gz DUNOZWJTXYEGAT-KVSKMBFKSA-N 1 1 361.873 2.889 1 0 FFAFMO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)OCCO)C[N@@H+](C)[C@@H]1C2 ZINC000040374651 208249441 /nfs/dbraw/zinc/24/94/41/208249441.db2.gz KPYLTXHXALSGPG-VDZJLULYSA-N 1 1 356.466 2.718 1 0 FFAFMO COC(=O)C1=CN[C@H](C)[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640969 208260248 /nfs/dbraw/zinc/26/02/48/208260248.db2.gz QRQPCYRAKCACCD-XKHMPKOFSA-N 1 1 351.450 2.752 1 0 FFAFMO COC(=O)C1=CN[C@H](C)[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000040640969 208260254 /nfs/dbraw/zinc/26/02/54/208260254.db2.gz QRQPCYRAKCACCD-XKHMPKOFSA-N 1 1 351.450 2.752 1 0 FFAFMO NC(=[NH2+])c1cc2nc(-c3cccc(OC[C@H]4CCCO4)c3O)[nH]c2cc1F ZINC000013444372 581096641 /nfs/dbraw/zinc/09/66/41/581096641.db2.gz YLUBBMAMBPRAKF-SNVBAGLBSA-N 1 1 370.384 2.916 1 0 FFAFMO CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1 ZINC000034089683 208102302 /nfs/dbraw/zinc/10/23/02/208102302.db2.gz RGRWYCYUUQCYCB-LLVKDONJSA-N 1 1 358.364 2.618 1 0 FFAFMO CC[C@@]1(O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2Oc2ccc(F)cc21 ZINC000045367584 208331837 /nfs/dbraw/zinc/33/18/37/208331837.db2.gz LPEOCEBBOVEJDF-OAQYLSRUSA-N 1 1 370.424 2.965 1 0 FFAFMO Cc1ccccc1[C@H]1CC[N@@H+](C[C@@H]2Cc3cccnc3[C@@H](O)C2)C[C@@H]1O ZINC000045498036 208333730 /nfs/dbraw/zinc/33/37/30/208333730.db2.gz UECVBKMBWUTOOU-DBOLQNLKSA-N 1 1 352.478 2.836 1 0 FFAFMO Cc1cc(C(=O)N2C[C@H]3[C@H](C[N@@H+](C)CCc4ccccn4)[C@H]3C2)c(C)o1 ZINC000102674006 209239078 /nfs/dbraw/zinc/23/90/78/209239078.db2.gz ZGPVOWVCJTTXJF-OWZKRDHZSA-N 1 1 353.466 2.784 1 0 FFAFMO COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1C[NH2+]CC2)OCO3 ZINC000031841143 208020634 /nfs/dbraw/zinc/02/06/34/208020634.db2.gz WIILRXFCYJMJTC-UHFFFAOYSA-N 1 1 355.390 2.504 1 0 FFAFMO CC(=O)NC1(c2ccc(C[NH+]3CCN(c4nccs4)CC3)cc2)CC1 ZINC000027989222 207945536 /nfs/dbraw/zinc/94/55/36/207945536.db2.gz ARRDYBLJGQRGHL-UHFFFAOYSA-N 1 1 356.495 2.591 1 0 FFAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(C)c(Br)cc(O)c1OC ZINC000064436705 212037386 /nfs/dbraw/zinc/03/73/86/212037386.db2.gz JBTWIOSSOYSZSK-NSHDSACASA-N 1 1 371.275 2.686 1 0 FFAFMO C[C@@H]1NC(c2cccc(=O)[nH]2)=[NH+][C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000040424016 211745441 /nfs/dbraw/zinc/74/54/41/211745441.db2.gz CBSPCOZAOKRXRY-YUNKPMOVSA-N 1 1 366.371 2.730 1 0 FFAFMO CCc1cccc2nc(-c3cccnc3N3CC[NH+](C)CC3)oc(=O)c12 ZINC000043078600 132950336 /nfs/dbraw/zinc/95/03/36/132950336.db2.gz SRKNVQGMLSKJLN-UHFFFAOYSA-N 1 1 350.422 2.564 1 0 FFAFMO C[N@H+]1CCC=C([C@H]2CN(C(=S)Nc3ccc(Cl)cc3)CCO2)C1 ZINC000040875874 211762719 /nfs/dbraw/zinc/76/27/19/211762719.db2.gz ZSLAVOGAFBWDPB-MRXNPFEDSA-N 1 1 351.903 3.000 1 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2n[nH]cc2C1 ZINC000040893895 136120488 /nfs/dbraw/zinc/12/04/88/136120488.db2.gz LHOJVHKKDRWEEV-OAQYLSRUSA-N 1 1 367.541 2.801 1 0 in-vivo FFAFMO O=S(=O)(Nc1c(O)ccc2c1CCC[C@H]2C1=[NH+]CCN1)c1ccccc1 ZINC000103272258 222330191 /nfs/dbraw/zinc/33/01/91/222330191.db2.gz OISWPUOQBBLOJT-MRXNPFEDSA-N 1 1 371.462 2.615 1 0 FFAFMO Nc1nc2c(c(NCc3nccs3)n1)CC[N@@H+](CC1CCCC1)CC2 ZINC000072470748 728210710 /nfs/dbraw/zinc/21/07/10/728210710.db2.gz SPTJBYSDDWEIMI-UHFFFAOYSA-N 1 1 358.515 2.718 1 0 FFAFMO O[C@@H]1[C@@H](OCC2CCC2)C=C2CC[N@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000103268981 222331085 /nfs/dbraw/zinc/33/10/85/222331085.db2.gz CBNLHJHICAYIHR-UWHLTILDSA-N 1 1 355.434 2.573 1 0 FFAFMO C[N@@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCn1cnnn1 ZINC000027096606 581097374 /nfs/dbraw/zinc/09/73/74/581097374.db2.gz AWVBRIUURRAPDO-UHFFFAOYSA-N 1 1 351.454 2.665 1 0 FFAFMO CCCc1cc(=O)[nH]c(-c2ccccc2C[N@@H+](C)CCn2cccn2)n1 ZINC000023581076 211391431 /nfs/dbraw/zinc/39/14/31/211391431.db2.gz FYWAMCSDTNOXQK-UHFFFAOYSA-N 1 1 351.454 2.718 1 0 FFAFMO Cc1ccccc1-n1cc(C2=CC[N@@H+](CCN3CCOCC3)CC2)cn1 ZINC000065403313 221212494 /nfs/dbraw/zinc/21/24/94/221212494.db2.gz XPVGDLYRPAJBOZ-UHFFFAOYSA-N 1 1 352.482 2.602 1 0 FFAFMO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12 ZINC000098208342 222230280 /nfs/dbraw/zinc/23/02/80/222230280.db2.gz BGRWOLNAPSRJIS-LSBZLQRGSA-N 1 1 371.824 2.740 1 0 in-vitro FFAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC ZINC000005650383 210228697 /nfs/dbraw/zinc/22/86/97/210228697.db2.gz CRDCKDWZBHLFAS-HNNXBMFYSA-N 1 1 352.450 2.820 1 0 FFAFMO Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C[NH+]4CCOCC4)cc3)ccc12 ZINC000058592715 212012253 /nfs/dbraw/zinc/01/22/53/212012253.db2.gz RBNFNKAFYAOLKT-UHFFFAOYSA-N 1 1 374.444 2.983 1 0 FFAFMO O=C1CCOC[C@]2(C[N@H+](Cc3ccccc3)C[C@H]2c2cccc(F)c2)N1 ZINC000019372637 211218944 /nfs/dbraw/zinc/21/89/44/211218944.db2.gz LNDJJHHAZNLXBY-FPOVZHCZSA-N 1 1 354.425 2.700 1 0 FFAFMO C/C=C1\C[N@@H+]2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)OC)c5=O)[C@H]1C[C@H]24 ZINC000103227600 222326158 /nfs/dbraw/zinc/32/61/58/222326158.db2.gz HSXBTRCQXBSTBV-XBPOLAHKSA-N 1 1 374.440 2.745 1 0 FFAFMO COc1cc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C2CC2)cc(OC)c1OC ZINC000004388431 210528629 /nfs/dbraw/zinc/52/86/29/210528629.db2.gz DPZUOKSTXUEZST-ZXFUBFMLSA-N 1 1 374.481 2.990 3 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2c[nH]nc2C1 ZINC000040877197 136120630 /nfs/dbraw/zinc/12/06/30/136120630.db2.gz MNBXINPRAIZJNI-OAQYLSRUSA-N 1 1 367.541 2.801 1 0 FFAFMO CCC[N@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2cn[nH]c2C1 ZINC000040877197 136120631 /nfs/dbraw/zinc/12/06/31/136120631.db2.gz MNBXINPRAIZJNI-OAQYLSRUSA-N 1 1 367.541 2.801 1 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2cn[nH]c2C1 ZINC000040877197 136120632 /nfs/dbraw/zinc/12/06/32/136120632.db2.gz MNBXINPRAIZJNI-OAQYLSRUSA-N 1 1 367.541 2.801 1 0 FFAFMO COc1cc(C[N@H+]2CC[C@]3(C2)CCCN(C)C3=O)cc(Cl)c1OC ZINC000012204137 249317138 /nfs/dbraw/zinc/31/71/38/249317138.db2.gz HLQYKWWOQUTYBR-SFHVURJKSA-N 1 1 352.862 2.802 1 0 FFAFMO O=S(=O)(N[C@H]1CCc2ccccc2C1)c1ccc2c(c1)C[NH2+][C@H](CF)C2 ZINC000013581928 211040329 /nfs/dbraw/zinc/04/03/29/211040329.db2.gz SNXPPNROWQROND-OALUTQOASA-N 1 1 374.481 2.506 1 0 FFAFMO CCOC(=O)CC[N@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1 ZINC000013475008 211036349 /nfs/dbraw/zinc/03/63/49/211036349.db2.gz DBQZRVQSIMTCRY-CVEARBPZSA-N 1 1 353.846 2.872 1 0 FFAFMO COc1cc(C[N@H+]2CC[C@@]3(C2)CCCN(C)C3=O)cc(Cl)c1OC ZINC000012204140 249317208 /nfs/dbraw/zinc/31/72/08/249317208.db2.gz HLQYKWWOQUTYBR-GOSISDBHSA-N 1 1 352.862 2.802 1 0 FFAFMO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@H+](C3CCOCC3)C1)CC2 ZINC000022919812 220404082 /nfs/dbraw/zinc/40/40/82/220404082.db2.gz KDGONKJIBJFTKR-LJQANCHMSA-N 1 1 360.498 2.705 1 0 FFAFMO [NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc32)CC1 ZINC000029052241 136153631 /nfs/dbraw/zinc/15/36/31/136153631.db2.gz ZJJCEVJPCBDRSR-UHFFFAOYSA-N 1 1 356.861 2.794 1 0 FFAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C[C@H](c1ccccc1)[C@H](O)[C@@H]3O5 ZINC000013780679 220094900 /nfs/dbraw/zinc/09/49/00/220094900.db2.gz ZLDWSBNUJAMVSC-SJBGRVAXSA-N 1 1 363.457 2.816 1 0 FFAFMO c1nc2c(ncnc2N2CCC3(CC[C@@H](Cc4ccccc4)C[NH2+]3)CC2)[nH]1 ZINC000096910997 132226131 /nfs/dbraw/zinc/22/61/31/132226131.db2.gz YKKDWWUEJJZKOW-KRWDZBQOSA-N 1 1 362.481 2.934 1 0 FFAFMO COc1cccc(C[N@H+]2CCC[C@@]3(CCN(C(=O)c4cnccn4)C3)C2)c1 ZINC000012478361 220000406 /nfs/dbraw/zinc/00/04/06/220000406.db2.gz VFENEHUNINHEJR-OAQYLSRUSA-N 1 1 366.465 2.614 1 0 FFAFMO CCCn1c(=O)cc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc21 ZINC000013731406 220090548 /nfs/dbraw/zinc/09/05/48/220090548.db2.gz XOUOEUATRAFRCX-MQVJKMGUSA-N 1 1 353.466 2.767 1 0 FFAFMO Nc1nc2c(c(N3C[C@@H]4CCC[NH2+][C@@H]4C3)n1)CCC[C@@H](c1ccccc1)C2 ZINC000049088857 221019714 /nfs/dbraw/zinc/01/97/14/221019714.db2.gz VJUGZSKEQACKNI-FUHIMQAGSA-N 1 1 363.509 2.910 1 0 FFAFMO CCC[N@H+]1C[C@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224192 222326694 /nfs/dbraw/zinc/32/66/94/222326694.db2.gz DUNOZWJTXYEGAT-SZVBFZGTSA-N 1 1 361.873 2.889 1 0 FFAFMO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N@H+](C2CCCCC2)CC[C@]314 ZINC000169347665 222565225 /nfs/dbraw/zinc/56/52/25/222565225.db2.gz NTRNFOZMJHPTHK-HIFDQRORSA-N 1 1 353.462 2.901 1 0 FFAFMO O=c1[nH]c(N2CC([N@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954663 581101145 /nfs/dbraw/zinc/10/11/45/581101145.db2.gz YMVILPWHYPJIRX-UHFFFAOYSA-N 1 1 358.445 2.901 1 0 FFAFMO O=c1[nH]c(N2CC([N@@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954663 581101146 /nfs/dbraw/zinc/10/11/46/581101146.db2.gz YMVILPWHYPJIRX-UHFFFAOYSA-N 1 1 358.445 2.901 1 0 FFAFMO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3cnc(N)nc3)C2)c1 ZINC000012711578 220019765 /nfs/dbraw/zinc/01/97/65/220019765.db2.gz WVFICROTKIKORC-KRWDZBQOSA-N 1 1 354.454 2.941 1 0 FFAFMO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@@H+](Cc3cnc(N)nc3)C2)c1 ZINC000012711578 220019769 /nfs/dbraw/zinc/01/97/69/220019769.db2.gz WVFICROTKIKORC-KRWDZBQOSA-N 1 1 354.454 2.941 1 0 FFAFMO Cc1cccc(CN2CCC[C@@](O)(C[N@H+]3CCc4ccccc4C3)C2=O)c1 ZINC000019795044 220299243 /nfs/dbraw/zinc/29/92/43/220299243.db2.gz OTUXOWFFWOIXKM-HSZRJFAPSA-N 1 1 364.489 2.907 1 0 FFAFMO CCN1C(=O)COc2cc(C[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000103249233 132237130 /nfs/dbraw/zinc/23/71/30/132237130.db2.gz FJEQPZJBWQNRTE-UHFFFAOYSA-N 1 1 369.440 2.893 1 0 FFAFMO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12 ZINC000098208343 222230116 /nfs/dbraw/zinc/23/01/16/222230116.db2.gz BGRWOLNAPSRJIS-UCLAIMLFSA-N 1 1 371.824 2.740 1 0 in-vitro FFAFMO C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[N@@H+](Cc2ccccc2F)C1 ZINC000040424265 581092440 /nfs/dbraw/zinc/09/24/40/581092440.db2.gz BCCUYXQTHHGUHR-HXUWFJFHSA-N 1 1 352.413 2.965 1 0 FFAFMO C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CC[N@@H+](Cc2ccccc2F)C1 ZINC000040424265 581092442 /nfs/dbraw/zinc/09/24/42/581092442.db2.gz BCCUYXQTHHGUHR-HXUWFJFHSA-N 1 1 352.413 2.965 1 0 FFAFMO COC(=O)[C@@]12C[C@@H](O)CC[C@H]1C[N@H+]1CCc3c4ccccc4[nH]c3[C@@H]1C2 ZINC000095098756 291060669 /nfs/dbraw/zinc/06/06/69/291060669.db2.gz DJYUVQHOELNJST-RTXMHDOLSA-N 1 1 354.450 2.791 1 0 biogenic,in-vitro FFAFMO CCOP(=O)(OCC)[C@@H](c1ccc(O)c(OC)c1)N1CC[NH+](C)CC1 ZINC000026818509 220521141 /nfs/dbraw/zinc/52/11/41/220521141.db2.gz YXIMEISWDRUOQU-KRWDZBQOSA-N 1 1 372.402 2.913 1 0 FFAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2n[nH]cc2C1 ZINC000040893898 136120576 /nfs/dbraw/zinc/12/05/76/136120576.db2.gz LHOJVHKKDRWEEV-NRFANRHFSA-N 1 1 367.541 2.801 1 0 in-vivo FFAFMO Cc1[nH]n(-c2ccccc2)c2nc(C(C)(C)CN3CC[NH+](C)CC3)nc1-2 ZINC000019885597 220303160 /nfs/dbraw/zinc/30/31/60/220303160.db2.gz PXOBUPZNARVDPQ-UHFFFAOYSA-N 1 1 352.486 2.582 1 0 FFAFMO Nc1ncc(-c2ccc(C[NH+]3CCOCC3)cc2)c(-c2ccccc2O)n1 ZINC000071329397 221343560 /nfs/dbraw/zinc/34/35/60/221343560.db2.gz JRWKQPCXTHOXAS-UHFFFAOYSA-N 1 1 362.433 2.931 1 0 FFAFMO