smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC[C@@H]1COc2c(Cl)c3c(N)c(C(=O)OCC)c[nH+]c3cc2O1 ZINC000169345490 206253685 /nfs/dbraw/zinc/25/36/85/206253685.db2.gz MFQNIUYTVMQUCN-SECBINFHSA-N 1 2 366.801 2.654 1 0 FFAFLO OC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nnnn1C1CCCC1 ZINC000004410368 204137988 /nfs/dbraw/zinc/13/79/88/204137988.db2.gz AKNRRJRROLTKDX-UFRUDQCGSA-N 1 2 371.460 2.942 3 0 FFAFLO OC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1nnnn1C1CCCC1 ZINC000004410368 204137993 /nfs/dbraw/zinc/13/79/93/204137993.db2.gz AKNRRJRROLTKDX-UFRUDQCGSA-N 1 2 371.460 2.942 3 0 FFAFLO O=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)CCC2 ZINC000059883011 136132200 /nfs/dbraw/zinc/13/22/00/136132200.db2.gz VTSOFWBWNIRSBL-UHFFFAOYSA-N 1 2 351.450 2.642 3 0 FFAFLO O=S(=O)(C[C@]1(O)C[NH+]2CCC1CC2)c1ccc(-c2ccccc2)cc1 ZINC000003795463 204110310 /nfs/dbraw/zinc/11/03/10/204110310.db2.gz YCVUUBXTXSXKRZ-HXUWFJFHSA-N 1 2 357.475 2.584 1 0 FFAFLO Cc1[nH+]c2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000064526972 205298650 /nfs/dbraw/zinc/29/86/50/205298650.db2.gz TTXDYSSNPNOXIT-UHFFFAOYSA-N 1 2 363.826 2.528 1 0 FFAFLO Cc1c2c(OC3CCCC3)cc(O)cc2oc(=O)c1N1CC[NH+](C)CC1 ZINC000096911651 132226357 /nfs/dbraw/zinc/22/63/57/132226357.db2.gz PJCSEOMCLAGXIG-UHFFFAOYSA-N 1 2 358.438 2.880 1 0 FFAFLO CC(C)[NH+]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 ZINC000103284756 535205409 /nfs/dbraw/zinc/20/54/09/535205409.db2.gz GNGSNXRKQNDVDS-UHFFFAOYSA-N 1 2 355.438 2.565 1 0 FFAFLO CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3cccc(CO)c3)c2)cc1 ZINC000045302813 205120637 /nfs/dbraw/zinc/12/06/37/205120637.db2.gz QSDBCSJTLPBPPM-UHFFFAOYSA-N 1 2 354.431 2.894 1 0 FFAFLO CCn1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCCO)c1=O ZINC000038142830 205038153 /nfs/dbraw/zinc/03/81/53/205038153.db2.gz NRQCMJVXOTWOHL-UHFFFAOYSA-N 1 2 350.422 2.603 1 0 FFAFLO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@@H+](C)CC3)c1 ZINC000040935670 205085054 /nfs/dbraw/zinc/08/50/54/205085054.db2.gz LSWLSIMHPAPJAE-UHFFFAOYSA-N 1 2 370.474 2.917 1 0 FFAFLO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@H+](C)CC3)c1 ZINC000040935670 205085058 /nfs/dbraw/zinc/08/50/58/205085058.db2.gz LSWLSIMHPAPJAE-UHFFFAOYSA-N 1 2 370.474 2.917 1 0 FFAFLO C[NH2+]C[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)C1 ZINC000005852424 204226876 /nfs/dbraw/zinc/22/68/76/204226876.db2.gz ZURLLGTYXODNBE-LBPRGKRZSA-N 1 2 373.428 2.610 1 0 FFAFLO CCCC[NH+]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 ZINC000103284761 132237242 /nfs/dbraw/zinc/23/72/42/132237242.db2.gz UEPZBHFJMIEVDF-UHFFFAOYSA-N 1 2 369.465 2.957 1 0 FFAFLO Cc1cccn2c(CC(=O)N3CCC(CCn4cccn4)CC3)c[nH+]c12 ZINC000091417033 525462812 /nfs/dbraw/zinc/46/28/12/525462812.db2.gz FBQRXOWFBSHVIY-UHFFFAOYSA-N 1 2 351.454 2.711 1 0 FFAFLO COc1cc(Cc2sc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC ZINC000005891579 204229069 /nfs/dbraw/zinc/22/90/69/204229069.db2.gz XUIJYXWWCHQIJA-UHFFFAOYSA-N 1 2 360.439 2.781 1 0 FFAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1 ZINC000049539862 205172884 /nfs/dbraw/zinc/17/28/84/205172884.db2.gz QKYQQMUTBFBFCT-VAWYXSNFSA-N 1 2 373.478 2.993 1 0 FFAFLO CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1c1[nH+]cc2cnc3[nH]ccc3n21 ZINC000063540334 205294695 /nfs/dbraw/zinc/29/46/95/205294695.db2.gz LUPCHAFIKZSOOK-XUJVJEKNSA-N 1 2 373.482 2.565 1 0 FFAFLO Nc1nc(N)c2cc([S@](=O)c3cccc(C(F)(F)F)c3)ccc2[nH+]1 ZINC000169315058 206250162 /nfs/dbraw/zinc/25/01/62/206250162.db2.gz LTXVJYOHHWHLHF-XMMPIXPASA-N 1 2 352.341 2.980 1 0 FFAFLO O=C(NC[NH+]1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)c(Cl)c1 ZINC000038149980 208199094 /nfs/dbraw/zinc/19/90/94/208199094.db2.gz ZVSOWMNNIZXYIX-UHFFFAOYSA-N 1 2 363.820 2.679 1 0 FFAFLO Cc1ccc(-c2c[nH]c(C(C)(C)C)[nH+]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040918412 208274971 /nfs/dbraw/zinc/27/49/71/208274971.db2.gz RZRSQMNUWQQCPS-UHFFFAOYSA-N 1 2 363.483 2.704 1 0 FFAFLO CC(C)Sc1nc2cc(Cl)c(N3CC[NH+](CCO)CC3)cc2[nH]1 ZINC000029050079 535122014 /nfs/dbraw/zinc/12/20/14/535122014.db2.gz SREDJGDTFRKPKG-UHFFFAOYSA-N 1 2 354.907 2.831 1 0 FFAFLO CC(C)Sc1nc2cc(N3CC[NH+](CCO)CC3)c(Cl)cc2[nH]1 ZINC000029050079 535122017 /nfs/dbraw/zinc/12/20/17/535122017.db2.gz SREDJGDTFRKPKG-UHFFFAOYSA-N 1 2 354.907 2.831 1 0 FFAFLO COc1cc(Sc2cccc3[nH+]c(N)nc(N)c32)cc(OC)c1OC ZINC000005888836 207121487 /nfs/dbraw/zinc/12/14/87/207121487.db2.gz SKAUOJONUSQFNW-UHFFFAOYSA-N 1 2 358.423 2.971 1 0 FFAFLO C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C[C@H](C)[NH2+]1 ZINC000103282373 132237201 /nfs/dbraw/zinc/23/72/01/132237201.db2.gz PPEAHANXFUBRRT-STQMWFEESA-N 1 2 355.438 2.611 1 0 FFAFLO COc1ccc2c(c1)[C@]1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2 ZINC000095574439 209081642 /nfs/dbraw/zinc/08/16/42/209081642.db2.gz QZGOMZOGZCMFCJ-FQEVSTJZSA-N 1 2 360.373 2.846 1 0 FFAFLO C[C@]1(c2cc(NC(=O)c3ccccn3)ccc2F)NC(=[NH2+])OCC1(F)F ZINC000095601764 209084674 /nfs/dbraw/zinc/08/46/74/209084674.db2.gz SYEULBIUWRUKDF-MRXNPFEDSA-N 1 2 364.327 2.668 1 0 FFAFLO CCOC(=O)N1CC[NH+](C[C@@H](O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000019867345 507203115 /nfs/dbraw/zinc/20/31/15/507203115.db2.gz GGAYKOPTOLHDON-MANSERQUSA-N 1 2 370.534 2.599 1 0 FFAFLO COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCC[N@@H+]1CC[18F] ZINC000101436057 209226345 /nfs/dbraw/zinc/22/63/45/209226345.db2.gz SUMSSRZHRHBCGI-NDJNCYDBSA-N 1 2 364.235 2.871 1 0 FFAFLO COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCC[N@H+]1CC[18F] ZINC000101436057 209226348 /nfs/dbraw/zinc/22/63/48/209226348.db2.gz SUMSSRZHRHBCGI-NDJNCYDBSA-N 1 2 364.235 2.871 1 0 FFAFLO CCn1ccnc1[C@@H]1C[C@H]2CN(c3ccccc3OC)C(=O)[C@]23CCC[N@H+]13 ZINC000012306069 207358670 /nfs/dbraw/zinc/35/86/70/207358670.db2.gz KDKRPWXNOWATJF-WJPUGNRLSA-N 1 2 366.465 2.854 3 0 FFAFLO CCn1ccnc1[C@@H]1C[C@H]2CN(c3ccccc3OC)C(=O)[C@]23CCC[N@@H+]13 ZINC000012306069 207358675 /nfs/dbraw/zinc/35/86/75/207358675.db2.gz KDKRPWXNOWATJF-WJPUGNRLSA-N 1 2 366.465 2.854 3 0 FFAFLO CC(C)[NH2+]C[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 ZINC000103284820 209252666 /nfs/dbraw/zinc/25/26/66/209252666.db2.gz KIXKJNJCHBOALF-AWEZNQCLSA-N 1 2 369.465 2.859 1 0 FFAFLO COc1ccc(-c2cc(-c3cccc(S(C)(=O)=O)c3)c[nH+]c2N)cn1 ZINC000095573484 209082834 /nfs/dbraw/zinc/08/28/34/209082834.db2.gz ONZDDVOSVHSCHJ-UHFFFAOYSA-N 1 2 355.419 2.805 1 0 FFAFLO COc1cc(C[NH+]2CCN(c3cc(=O)oc4ccccc43)CC2)ccc1O ZINC000103271657 132237168 /nfs/dbraw/zinc/23/71/68/132237168.db2.gz MKRZYKATNYNRBC-UHFFFAOYSA-N 1 2 366.417 2.829 1 0 FFAFLO CCOC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C[C@H]1[C@H](C)O ZINC000095566400 209080200 /nfs/dbraw/zinc/08/02/00/209080200.db2.gz XKNJTKNNKDTVRX-FDARSICLSA-N 1 2 371.481 2.925 3 0 FFAFLO CCOC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N@H+]2C[C@H]1[C@H](C)O ZINC000095566400 209080204 /nfs/dbraw/zinc/08/02/04/209080204.db2.gz XKNJTKNNKDTVRX-FDARSICLSA-N 1 2 371.481 2.925 3 0 FFAFLO FC(F)(F)c1ccccc1-c1cc(NCC[NH+]2CCOCC2)ncn1 ZINC000033361843 208089201 /nfs/dbraw/zinc/08/92/01/208089201.db2.gz MMPVGWFBBFDPMS-UHFFFAOYSA-N 1 2 352.360 2.907 1 0 FFAFLO NC(=O)CCn1ccc2c1nc[nH+]c2Nc1ccc(OC(F)(F)F)cc1 ZINC000064539864 212039096 /nfs/dbraw/zinc/03/90/96/212039096.db2.gz XLVMADINVYYTKE-UHFFFAOYSA-N 1 2 365.315 2.949 1 0 FFAFLO CC=C1C[N@H+](C)[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@H]1[C@@H]2C(=O)OC ZINC000014649874 211095940 /nfs/dbraw/zinc/09/59/40/211095940.db2.gz TYPMTMPLTVSOBU-VQTPNMTRSA-N 1 2 352.434 2.963 1 0 FFAFLO CC=C1C[N@@H+](C)[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@H]1[C@@H]2C(=O)OC ZINC000014649874 211095942 /nfs/dbraw/zinc/09/59/42/211095942.db2.gz TYPMTMPLTVSOBU-VQTPNMTRSA-N 1 2 352.434 2.963 1 0 FFAFLO C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)C[C@H](C)[NH2+]1 ZINC000103282154 132237285 /nfs/dbraw/zinc/23/72/85/132237285.db2.gz FUKRPRFEHOSVRT-STQMWFEESA-N 1 2 357.454 2.641 1 0 FFAFLO CC[N@@H+]1CCCCCCC[C@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000000578169 210250943 /nfs/dbraw/zinc/25/09/43/210250943.db2.gz KFPRPCFGUGLTDN-AWEZNQCLSA-N 1 2 359.474 2.741 1 0 FFAFLO CC[N@H+]1CCCCCCC[C@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000000578169 210250947 /nfs/dbraw/zinc/25/09/47/210250947.db2.gz KFPRPCFGUGLTDN-AWEZNQCLSA-N 1 2 359.474 2.741 1 0 FFAFLO NC(=O)[C@@H]1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[NH2+]1 ZINC000066260111 221244191 /nfs/dbraw/zinc/24/41/91/221244191.db2.gz MQZMOJGPULPIFR-LPHOPBHVSA-N 1 2 350.447 2.728 1 0 FFAFLO CC(=O)N1c2ccccc2Sc2ccc([C@@]3(O)C[N@H+](C)CCO3)cc21 ZINC000169307104 132261375 /nfs/dbraw/zinc/26/13/75/132261375.db2.gz GJJOJGCFEWDZKW-LJQANCHMSA-N 1 2 356.447 2.943 1 0 FFAFLO CC(=O)N1c2ccccc2Sc2ccc([C@@]3(O)C[N@@H+](C)CCO3)cc21 ZINC000169307104 132261377 /nfs/dbraw/zinc/26/13/77/132261377.db2.gz GJJOJGCFEWDZKW-LJQANCHMSA-N 1 2 356.447 2.943 1 0 FFAFLO C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)C[C@@H](C)[NH2+]1 ZINC000103282157 132237311 /nfs/dbraw/zinc/23/73/11/132237311.db2.gz FUKRPRFEHOSVRT-CHWSQXEVSA-N 1 2 357.454 2.641 1 0 FFAFLO Clc1ccc2c(c1)C(=NCC[NH+]1CCOCC1)Nc1cccnc1N2 ZINC000013492095 211035362 /nfs/dbraw/zinc/03/53/62/211035362.db2.gz QHHAYABMUVRYCM-UHFFFAOYSA-N 1 2 357.845 2.792 1 0 FFAFLO C[NH2+]C[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)C1 ZINC000103282245 222332595 /nfs/dbraw/zinc/33/25/95/222332595.db2.gz RYNPFRHPNJVBPI-ZDUSSCGKSA-N 1 2 357.454 2.500 1 0 FFAFLO CCCCNC(=O)c1c[nH+]c(NCCCC)nc1N[C@H]1CC[C@H](O)CC1 ZINC000103239237 222327409 /nfs/dbraw/zinc/32/74/09/222327409.db2.gz VAWPQSJYRPQHIP-GASCZTMLSA-N 1 2 363.506 2.934 1 0 FFAFLO Nc1nc(N)c2cc([S@](=O)c3c(F)c(F)cc(F)c3F)ccc2[nH+]1 ZINC000059720576 212016235 /nfs/dbraw/zinc/01/62/35/212016235.db2.gz ASZBQYJPVHEQKI-XMMPIXPASA-N 1 2 356.304 2.517 1 0 FFAFLO Cc1c2c(O)cc(O)cc2oc(=O)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000096914580 132226148 /nfs/dbraw/zinc/22/61/48/132226148.db2.gz ODESIOJLTXIBBK-UHFFFAOYSA-N 1 2 366.417 2.835 1 0 FFAFLO CS(=O)(=O)N1CCC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]21 ZINC000013820288 211061094 /nfs/dbraw/zinc/06/10/94/211061094.db2.gz BBRYPNMGNHHFCL-VHSSKADRSA-N 1 2 359.495 2.511 1 0 FFAFLO CS(=O)(=O)N1CCC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]21 ZINC000013820288 211061099 /nfs/dbraw/zinc/06/10/99/211061099.db2.gz BBRYPNMGNHHFCL-VHSSKADRSA-N 1 2 359.495 2.511 1 0 FFAFLO COC(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3C)nc3ccccc32)C[NH2+]1 ZINC000066102450 221241853 /nfs/dbraw/zinc/24/18/53/221241853.db2.gz QCNZUCJNJHGZSX-KBXCAEBGSA-N 1 2 362.433 2.921 1 0 FFAFLO Cc1nc(N)nc(-n2c3ccccc3[nH+]c2Nc2ccc3c[nH]nc3c2)n1 ZINC000071296903 221341820 /nfs/dbraw/zinc/34/18/20/221341820.db2.gz GOVRODSIEWESJN-UHFFFAOYSA-N 1 2 357.381 2.721 1 0 FFAFLO Cc1nonc1N1CC[NH+](Cc2c[nH]nc2-c2cc3ccccc3o2)CC1 ZINC000067817976 221289557 /nfs/dbraw/zinc/28/95/57/221289557.db2.gz MKVYVJUZICTYAV-UHFFFAOYSA-N 1 2 364.409 2.837 1 0 FFAFLO COc1cccc2[nH]c3c(cc[nH+]c3[C@H]3[C@H](C(C)(C)O)CC[C@@]3(O)CO)c21 ZINC000103250825 222329436 /nfs/dbraw/zinc/32/94/36/222329436.db2.gz NDJNRBQJLNVWPV-QKAVXHIFSA-N 1 2 370.449 2.713 1 0 FFAFLO Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CC[NH+](C)CC3)sc21 ZINC000020237851 220320425 /nfs/dbraw/zinc/32/04/25/220320425.db2.gz YYYDQZABVWFFQP-UHFFFAOYSA-N 1 2 358.442 2.829 1 0 FFAFLO O=C(NCC[NH+]1CCN(c2noc3ccccc32)CC1)c1ccc(F)cc1 ZINC000064527531 221147267 /nfs/dbraw/zinc/14/72/67/221147267.db2.gz ISOUPXKKYOUPJK-UHFFFAOYSA-N 1 2 368.412 2.519 1 0 FFAFLO O=C1C(=C(O)c2ccccc2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988757 222317270 /nfs/dbraw/zinc/31/72/70/222317270.db2.gz JCRNIQHNKNXICD-UTBUEMAESA-N 1 2 352.478 2.981 1 0 FFAFLO O=C1C(=C(O)c2ccccc2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988757 222317271 /nfs/dbraw/zinc/31/72/71/222317271.db2.gz JCRNIQHNKNXICD-UTBUEMAESA-N 1 2 352.478 2.981 1 0 FFAFLO CCOC(=O)N1CC[NH+](C[C@@H](O)CO[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000019867337 520953734 /nfs/dbraw/zinc/95/37/34/520953734.db2.gz GGAYKOPTOLHDON-WJFTUGDTSA-N 1 2 370.534 2.599 1 0 FFAFLO O=C(NCC[NH+]1CCOCC1)c1cc(Cl)cc2c1O[C@H]1CCCC[C@@H]21 ZINC000013451361 220068410 /nfs/dbraw/zinc/06/84/10/220068410.db2.gz IQRVVSJZXLQUGR-YOEHRIQHSA-N 1 2 364.873 2.821 1 0 FFAFLO CC(=O)Nc1cccc(Nc2[nH+]c3ccccc3n2-c2nc(C)nc(N)n2)c1 ZINC000071329629 221343633 /nfs/dbraw/zinc/34/36/33/221343633.db2.gz BZADPNSXDHLYCT-UHFFFAOYSA-N 1 2 374.408 2.803 1 0 FFAFLO C[NH+]1CCN(C2=[NH+]c3ccccc3[C@H](CC(=O)[O-])N2c2ccccc2)CC1 ZINC000084410030 132198841 /nfs/dbraw/zinc/19/88/41/132198841.db2.gz FZTNNQMGBAILQG-IBGZPJMESA-N 1 2 364.449 2.958 1 0 FFAFLO CCOc1ccc2nc3sc(C(=O)N4CC[NH+](C)CC4)c(N)c3cc2c1 ZINC000000917117 219339911 /nfs/dbraw/zinc/33/99/11/219339911.db2.gz TXDMKMGDCVXDHD-UHFFFAOYSA-N 1 2 370.478 2.818 3 0 FFAFLO CSc1c2ccc(Cl)cc2n2c1CN(Cc1c[nH+]c(N)nc1N)CC2 ZINC000013520550 220071026 /nfs/dbraw/zinc/07/10/26/220071026.db2.gz IDRYQRLCJXCFLM-UHFFFAOYSA-N 1 2 374.901 2.987 1 0 FFAFLO Cc1nn(C)cc1C[N@H+](C)CC(=O)Nc1ccc(Br)cc1 ZINC000014191960 220114902 /nfs/dbraw/zinc/11/49/02/220114902.db2.gz MHTIXBGOKSILPR-UHFFFAOYSA-N 1 2 351.248 2.562 1 0 FFAFLO Cc1nn(C)cc1C[N@@H+](C)CC(=O)Nc1ccc(Br)cc1 ZINC000014191960 220114905 /nfs/dbraw/zinc/11/49/05/220114905.db2.gz MHTIXBGOKSILPR-UHFFFAOYSA-N 1 2 351.248 2.562 1 0 FFAFLO C[C@@H]1NC(c2cc[nH]c(=O)c2)=[NH+][C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000071295220 221340555 /nfs/dbraw/zinc/34/05/55/221340555.db2.gz JCZGGLMZFMKEMJ-YUNKPMOVSA-N 1 2 366.371 2.730 1 0 FFAFLO CS(=O)(=O)N1CCC[C@@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]21 ZINC000013820286 220097281 /nfs/dbraw/zinc/09/72/81/220097281.db2.gz BBRYPNMGNHHFCL-BVGQSLNGSA-N 1 2 359.495 2.511 1 0 FFAFLO CS(=O)(=O)N1CCC[C@@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]21 ZINC000013820286 220097283 /nfs/dbraw/zinc/09/72/83/220097283.db2.gz BBRYPNMGNHHFCL-BVGQSLNGSA-N 1 2 359.495 2.511 1 0 FFAFLO Cc1ccc(N[C@@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000020213426 220318019 /nfs/dbraw/zinc/31/80/19/220318019.db2.gz RZHFQDMWIQFFGZ-FQEVSTJZSA-N 1 2 351.450 2.894 3 0 FFAFLO CC(C)[NH2+]C[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 ZINC000103284822 222331635 /nfs/dbraw/zinc/33/16/35/222331635.db2.gz KIXKJNJCHBOALF-CQSZACIVSA-N 1 2 369.465 2.859 1 0 FFAFLO CCNC(=O)Nc1nc2c(cc(-c3ccc(N)[nH+]c3)cc2-c2ncccn2)[nH]1 ZINC000102265300 222292093 /nfs/dbraw/zinc/29/20/93/222292093.db2.gz AWMVEUSHEKMMCW-UHFFFAOYSA-N 1 2 374.408 2.806 1 0 FFAFLO CCn1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCCCO)c1=O ZINC000038142848 205038462 /nfs/dbraw/zinc/03/84/62/205038462.db2.gz UWTNNSBXJGPMHX-UHFFFAOYSA-N 1 2 364.449 2.993 1 0 FFAFLO NC(=O)c1cnc(N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)s1 ZINC000049033097 205167646 /nfs/dbraw/zinc/16/76/46/205167646.db2.gz OFOJQWGBHSVXQC-UHFFFAOYSA-N 1 2 370.400 2.583 1 0 FFAFLO CCOC(=O)N1CC[NH+](C[C@H](O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000019867347 507202929 /nfs/dbraw/zinc/20/29/29/507202929.db2.gz GGAYKOPTOLHDON-OKYOBFRVSA-N 1 2 370.534 2.599 1 0 FFAFLO COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N@H+]1C ZINC000005966819 204232045 /nfs/dbraw/zinc/23/20/45/204232045.db2.gz ZEMPGHLRDGSFGK-WOJBJXKFSA-N 1 2 371.433 2.964 1 0 FFAFLO COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N@@H+]1C ZINC000005966819 204232049 /nfs/dbraw/zinc/23/20/49/204232049.db2.gz ZEMPGHLRDGSFGK-WOJBJXKFSA-N 1 2 371.433 2.964 1 0 FFAFLO CC(=O)NCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000003894488 132385831 /nfs/dbraw/zinc/38/58/31/132385831.db2.gz VDHSGBLFBRUELT-UHFFFAOYSA-N 1 2 354.454 2.854 1 0 FFAFLO Cc1cnccc1CNC(=O)c1cc(C[N@@H+]2CCc3ccccc3C2)on1 ZINC000019794636 526234824 /nfs/dbraw/zinc/23/48/24/526234824.db2.gz OOBXIHRCDFCCTQ-UHFFFAOYSA-N 1 2 362.433 2.866 1 0 FFAFLO Cc1cnccc1CNC(=O)c1cc(C[N@H+]2CCc3ccccc3C2)on1 ZINC000019794636 526234829 /nfs/dbraw/zinc/23/48/29/526234829.db2.gz OOBXIHRCDFCCTQ-UHFFFAOYSA-N 1 2 362.433 2.866 1 0 FFAFLO Cc1ccc(-c2[nH]cc(C(C)(C)C)[nH+]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040828693 205081373 /nfs/dbraw/zinc/08/13/73/205081373.db2.gz LRXOAQXBOIZOBP-UHFFFAOYSA-N 1 2 363.483 2.704 1 0 FFAFLO O=S1(=O)c2ccccc2-c2ccc(N3CC[NH+]4CCC3CC4)c(F)c21 ZINC000169308799 206249315 /nfs/dbraw/zinc/24/93/15/206249315.db2.gz BKRDDYIAVADMIJ-UHFFFAOYSA-N 1 2 358.438 2.923 1 0 FFAFLO Cc1ccccc1[C@H]1CC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000101708459 132234374 /nfs/dbraw/zinc/23/43/74/132234374.db2.gz OYYGYVGHLSLCSL-HXUWFJFHSA-N 1 2 363.461 2.617 1 0 FFAFLO COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c[nH+]c2N)cn1 ZINC000045191511 205117483 /nfs/dbraw/zinc/11/74/83/205117483.db2.gz MPUUTGILUJDKKP-UHFFFAOYSA-N 1 2 355.419 2.805 1 0 FFAFLO C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C[C@H](C)[NH2+]1 ZINC000103282371 132237132 /nfs/dbraw/zinc/23/71/32/132237132.db2.gz PPEAHANXFUBRRT-BETUJISGSA-N 1 2 355.438 2.611 1 0 FFAFLO [NH3+][C@H]1Cn2c([nH+]c3cc(C(=O)[O-])ccc32)C[C@@H]1c1cc(F)c(F)cc1F ZINC000043059710 205099122 /nfs/dbraw/zinc/09/91/22/205099122.db2.gz OYKFKUQAUXNQEW-YGRLFVJLSA-N 1 2 361.323 2.819 1 0 FFAFLO CC1(C)CC(=O)N(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000096921979 132226669 /nfs/dbraw/zinc/22/66/69/132226669.db2.gz YGULCSAVWWFRJG-UHFFFAOYSA-N 1 2 370.280 2.858 1 0 FFAFLO O=C1C(=C(O)c2ccccc2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988755 222316701 /nfs/dbraw/zinc/31/67/01/222316701.db2.gz JCRNIQHNKNXICD-YHDCXSKOSA-N 1 2 352.478 2.981 1 0 FFAFLO O=C1C(=C(O)c2ccccc2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988755 222316705 /nfs/dbraw/zinc/31/67/05/222316705.db2.gz JCRNIQHNKNXICD-YHDCXSKOSA-N 1 2 352.478 2.981 1 0 FFAFLO COc1cc([C@@H]2CN=C(c3ccc4[nH+]ccn4c3)O2)cc(OC)c1OC ZINC000027525630 204863575 /nfs/dbraw/zinc/86/35/75/204863575.db2.gz OXMOWFIQTZQADK-INIZCTEOSA-N 1 2 353.378 2.878 1 0 FFAFLO C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C[C@@H](C)[NH2+]1 ZINC000103282375 132237335 /nfs/dbraw/zinc/23/73/35/132237335.db2.gz PPEAHANXFUBRRT-CHWSQXEVSA-N 1 2 355.438 2.611 1 0 FFAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H]2Cc3occc3C(=O)C2)CC1 ZINC000040862138 208272504 /nfs/dbraw/zinc/27/25/04/208272504.db2.gz GQRXUEXACDINRE-CQSZACIVSA-N 1 2 356.397 2.622 1 0 FFAFLO C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)C[C@H](C)[NH2+]1 ZINC000103282151 132237248 /nfs/dbraw/zinc/23/72/48/132237248.db2.gz FUKRPRFEHOSVRT-BETUJISGSA-N 1 2 357.454 2.641 1 0 FFAFLO Cc1ccc(NC(=O)NC2CC[NH+](CC(=O)Nc3nccs3)CC2)cc1 ZINC000004374679 207017623 /nfs/dbraw/zinc/01/76/23/207017623.db2.gz XQFOFNCCHJZQNA-UHFFFAOYSA-N 1 2 373.482 2.676 3 0 FFAFLO CS(=O)(=O)Nc1cccc(-c2nc3ccccc3c(-n3cc[nH+]c3)n2)c1 ZINC000004239428 207008085 /nfs/dbraw/zinc/00/80/85/207008085.db2.gz NOWQTGPYUUYCKO-UHFFFAOYSA-N 1 2 365.418 2.854 1 0 FFAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cccs1 ZINC000095565650 209080739 /nfs/dbraw/zinc/08/07/39/209080739.db2.gz HDDFMQKBKNKLDE-UHFFFAOYSA-N 1 2 370.478 2.870 3 0 FFAFLO CC[NH+]1CCN(c2ccc3c(c2)n(C(C)(C)C)cc(C(=O)O)c3=O)CC1 ZINC000103280491 535747467 /nfs/dbraw/zinc/74/74/67/535747467.db2.gz MWUSGAORMWWVMY-UHFFFAOYSA-N 1 2 357.454 2.597 1 0 FFAFLO Cc1ccccc1C(=O)NC1CC[NH+](CC(=O)NCc2cccs2)CC1 ZINC000004909807 207061838 /nfs/dbraw/zinc/06/18/38/207061838.db2.gz ZJPUOHNBNTZBMB-UHFFFAOYSA-N 1 2 371.506 2.567 3 0 FFAFLO Cc1cc(C(=O)NC[NH+]2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl ZINC000038149985 208198229 /nfs/dbraw/zinc/19/82/29/208198229.db2.gz GVBWYBNCQFFBKM-UHFFFAOYSA-N 1 2 359.857 2.849 1 0 FFAFLO COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cn1 ZINC000103260625 209250703 /nfs/dbraw/zinc/25/07/03/209250703.db2.gz CWSMIDDZDWUJJY-UHFFFAOYSA-N 1 2 351.410 2.868 1 0 FFAFLO Cc1nc2cc(OCc3cc(C(=O)N4CC[NH+](C)CC4)no3)ccc2s1 ZINC000045252885 208328622 /nfs/dbraw/zinc/32/86/22/208328622.db2.gz ZVWCIDVJHJYYGO-UHFFFAOYSA-N 1 2 372.450 2.559 1 0 FFAFLO C[NH+]1CCN(C2=[NH+]c3ccccc3[C@@H](CC(=O)[O-])N2c2ccccc2)CC1 ZINC000084410031 132198813 /nfs/dbraw/zinc/19/88/13/132198813.db2.gz FZTNNQMGBAILQG-LJQANCHMSA-N 1 2 364.449 2.958 1 0 FFAFLO O=C(c1ccoc1)N1CCCC[NH2+][C@H](c2ccccc2)CC(=O)NCCC1 ZINC000014652484 560223974 /nfs/dbraw/zinc/22/39/74/560223974.db2.gz CNJPJUFFFBTCBZ-IBGZPJMESA-N 1 2 369.465 2.743 1 0 in-vitro FFAFLO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[N@H+](C)C[C@@H]4O)OCO3 ZINC000013451331 291062463 /nfs/dbraw/zinc/06/24/63/291062463.db2.gz BZJWIBFUENZRJZ-KBPBESRZSA-N 1 2 355.390 2.676 1 0 biogenic,in-vitro FFAFLO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[N@@H+](C)C[C@@H]4O)OCO3 ZINC000013451331 291062464 /nfs/dbraw/zinc/06/24/64/291062464.db2.gz BZJWIBFUENZRJZ-KBPBESRZSA-N 1 2 355.390 2.676 1 0 biogenic,in-vitro FFAFLO CCOc1c[nH+]c(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1 ZINC000103252708 132237364 /nfs/dbraw/zinc/23/73/64/132237364.db2.gz LXSWBKBEIDDODR-LBPRGKRZSA-N 1 2 367.400 2.999 1 0 FFAFLO Cn1cc[nH+]c1CN1CCCN(C(=O)Nc2ccc(F)c(F)c2F)CC1 ZINC000006622411 506492745 /nfs/dbraw/zinc/49/27/45/506492745.db2.gz XKDRUVRQEQZLRY-UHFFFAOYSA-N 1 2 367.375 2.577 1 0 FFAFLO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[N@H+](C)C[C@H]4O)OCO3 ZINC000014966500 291062458 /nfs/dbraw/zinc/06/24/58/291062458.db2.gz BZJWIBFUENZRJZ-UONOGXRCSA-N 1 2 355.390 2.676 1 0 biogenic,in-vitro FFAFLO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[N@@H+](C)C[C@H]4O)OCO3 ZINC000014966500 291062459 /nfs/dbraw/zinc/06/24/59/291062459.db2.gz BZJWIBFUENZRJZ-UONOGXRCSA-N 1 2 355.390 2.676 1 0 biogenic,in-vitro FFAFLO COc1cc2ncnc(N3CC[C@@H](Oc4cc[nH+]cc4)C3)c2cc1OC ZINC000014956474 211107060 /nfs/dbraw/zinc/10/70/60/211107060.db2.gz IWUVRKQUYQTUCZ-CQSZACIVSA-N 1 2 352.394 2.700 1 0 FFAFLO Cc1c(F)c(N2CC[C@](C)(C[NH3+])C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000013649767 211045413 /nfs/dbraw/zinc/04/54/13/211045413.db2.gz BDHLFYRJPDRCBK-HXUWFJFHSA-N 1 2 373.428 2.657 1 0 FFAFLO CC(=O)N1CCc2c([nH+]c(N(C)C)nc2N[C@H](C)Cc2cccs2)C1 ZINC000071638961 221353586 /nfs/dbraw/zinc/35/35/86/221353586.db2.gz YMDOSNBIWOAVEO-GFCCVEGCSA-N 1 2 359.499 2.552 1 0 FFAFLO CC(C)C[NH+]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 ZINC000103284758 535106431 /nfs/dbraw/zinc/10/64/31/535106431.db2.gz BRRBJKMBPYJQGM-UHFFFAOYSA-N 1 2 369.465 2.813 1 0 FFAFLO O=C(NCC[N@@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)c1ccccc1 ZINC000019367423 211217532 /nfs/dbraw/zinc/21/75/32/211217532.db2.gz GAUKOIAUVRRGOI-GOSISDBHSA-N 1 2 374.488 2.640 1 0 FFAFLO O=C(NCC[N@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)c1ccccc1 ZINC000019367423 211217533 /nfs/dbraw/zinc/21/75/33/211217533.db2.gz GAUKOIAUVRRGOI-GOSISDBHSA-N 1 2 374.488 2.640 1 0 FFAFLO COc1cc(C)[nH+]c(-n2ccnc2[S@@](=O)Cc2ccccc2N(C)C)c1 ZINC000013746157 211055309 /nfs/dbraw/zinc/05/53/09/211055309.db2.gz KSPZWFCHYDBBQS-AREMUKBSSA-N 1 2 370.478 2.958 1 0 FFAFLO Cn1c2ccccc2c(=O)cc1-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000066157445 221242628 /nfs/dbraw/zinc/24/26/28/221242628.db2.gz ZFKSUZAYEUQQQN-UHFFFAOYSA-N 1 2 364.445 2.917 1 0 FFAFLO Cc1ccc(N[C@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000020213422 220318885 /nfs/dbraw/zinc/31/88/85/220318885.db2.gz RZHFQDMWIQFFGZ-HXUWFJFHSA-N 1 2 351.450 2.894 3 0 FFAFLO CCn1c(C)[nH+]cc1-c1ccnc(Nc2ccc(S(C)(=O)=O)cc2)n1 ZINC000040861371 220923594 /nfs/dbraw/zinc/92/35/94/220923594.db2.gz PVCKGYNFGXACAQ-UHFFFAOYSA-N 1 2 357.439 2.816 1 0 FFAFLO COc1ccc2c(c1O)-c1c(OC)c3c(c4c1[C@H](C2)[N@H+](C)CC4)OCO3 ZINC000014616197 291062536 /nfs/dbraw/zinc/06/25/36/291062536.db2.gz WVFYXDXLDUXBOO-LBPRGKRZSA-N 1 2 355.390 2.890 1 0 biogenic,in-vitro FFAFLO COc1ccc2c(c1O)-c1c(OC)c3c(c4c1[C@H](C2)[N@@H+](C)CC4)OCO3 ZINC000014616197 291062539 /nfs/dbraw/zinc/06/25/39/291062539.db2.gz WVFYXDXLDUXBOO-LBPRGKRZSA-N 1 2 355.390 2.890 1 0 biogenic,in-vitro FFAFLO CN1Cc2nnc(C3CCN(c4cccc[nH+]4)CC3)n2-c2ccccc2C1 ZINC000072124266 136142142 /nfs/dbraw/zinc/14/21/42/136142142.db2.gz FMXWVYWEWRLGDS-UHFFFAOYSA-N 1 2 360.465 2.992 1 0 FFAFLO CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@](C)([NH3+])C3)cc21 ZINC000005929814 219705276 /nfs/dbraw/zinc/70/52/76/219705276.db2.gz SYQVDGICCHUKDZ-IBGZPJMESA-N 1 2 361.417 2.521 1 0 FFAFLO Nc1nc(N)c2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2[nH+]1 ZINC000059720559 221126352 /nfs/dbraw/zinc/12/63/52/221126352.db2.gz RIIVNXDZGURJGW-UHFFFAOYSA-N 1 2 369.233 2.934 1 0 FFAFLO COC(=O)c1cc2ccccc2c(CCn2c[nH+]c3c2NC=NC[C@H]3O)c1 ZINC000013861939 220097881 /nfs/dbraw/zinc/09/78/81/220097881.db2.gz SULFMPMRSCCZRA-QGZVFWFLSA-N 1 2 364.405 2.553 1 0 FFAFLO COc1ccccc1N1CC[NH+](Cc2cn3nc(Cl)ccc3n2)CC1 ZINC000089774817 132200234 /nfs/dbraw/zinc/20/02/34/132200234.db2.gz GSYFEKZSWFXBAB-UHFFFAOYSA-N 1 2 357.845 2.714 1 0 FFAFLO COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1c[nH+]c(C)c1 ZINC000068205888 221314561 /nfs/dbraw/zinc/31/45/61/221314561.db2.gz OUGPFPUBTIPZKQ-OVCLIPMQSA-N 1 2 352.394 2.539 1 0 FFAFLO O=C(c1ccoc1)N1CCCC[NH2+][C@@H](c2ccccc2)CC(=O)NCCC1 ZINC000014652487 291064256 /nfs/dbraw/zinc/06/42/56/291064256.db2.gz CNJPJUFFFBTCBZ-LJQANCHMSA-N 1 2 369.465 2.743 1 0 biogenic,in-vitro FFAFLO Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1cccc(C[NH+]3CCOCC3)c1-2 ZINC000049050894 221017874 /nfs/dbraw/zinc/01/78/74/221017874.db2.gz DBNLJUHBHNYWKM-UHFFFAOYSA-N 1 2 372.428 2.769 1 0 FFAFLO C[C@@H]1NC(c2ccc(=O)[nH]c2)=[NH+][C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000071295818 221342014 /nfs/dbraw/zinc/34/20/14/221342014.db2.gz KPHQNGSUQVRUNH-YUNKPMOVSA-N 1 2 366.371 2.730 1 0 FFAFLO CC[NH+]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)CC1 ZINC000103282378 535748949 /nfs/dbraw/zinc/74/89/49/535748949.db2.gz CWZYCFCOCREQRX-UHFFFAOYSA-N 1 2 355.438 2.567 1 0 FFAFLO CNC(=O)Nc1nc2cc(N)[nH+]cc2cc1-c1cc(OC)cc(OC)c1 ZINC000021289499 220356184 /nfs/dbraw/zinc/35/61/84/220356184.db2.gz QBBDXJPRXHFUCL-UHFFFAOYSA-N 1 2 353.382 2.648 1 0 FFAFLO CC(=O)N1c2ccccc2Sc2ccc([C@]3(O)C[N@H+](C)CCO3)cc21 ZINC000169307105 132261357 /nfs/dbraw/zinc/26/13/57/132261357.db2.gz GJJOJGCFEWDZKW-IBGZPJMESA-N 1 2 356.447 2.943 1 0 FFAFLO CC(=O)N1c2ccccc2Sc2ccc([C@]3(O)C[N@@H+](C)CCO3)cc21 ZINC000169307105 132261358 /nfs/dbraw/zinc/26/13/58/132261358.db2.gz GJJOJGCFEWDZKW-IBGZPJMESA-N 1 2 356.447 2.943 1 0 FFAFLO