smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)Nc2ccccc2C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC001441657994 1066058686 /nfs/dbraw/zinc/05/86/86/1066058686.db2.gz LDQDGOXJCDCRRV-SFTDATJTSA-N 1 2 459.590 4.697 20 10 JJCDLO Cc1cc(N(C)C)ccc1C[NH+]1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC001461937930 1067964485 /nfs/dbraw/zinc/96/44/85/1067964485.db2.gz YJRSWTYRCITZRK-UHFFFAOYSA-N 1 2 455.668 4.615 20 10 JJCDLO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1ccc([N+](=O)[O-])c(OC)c1O)CC2 ZINC001462005203 1067978514 /nfs/dbraw/zinc/97/85/14/1067978514.db2.gz PAIZAOVDICNCBR-NRFANRHFSA-N 1 2 456.520 4.535 20 10 JJCDLO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1ccc([N+](=O)[O-])c(OC)c1O)CC2 ZINC001462005203 1067978518 /nfs/dbraw/zinc/97/85/18/1067978518.db2.gz PAIZAOVDICNCBR-NRFANRHFSA-N 1 2 456.520 4.535 20 10 JJCDLO CC(C)c1ccnc(N2CC[NH+](Cc3ccc(N4CCCCC4)c(Br)c3)CC2)n1 ZINC001462055824 1067992580 /nfs/dbraw/zinc/99/25/80/1067992580.db2.gz UDZAPHDYBNAWFX-UHFFFAOYSA-N 1 2 458.448 4.675 20 10 JJCDLO Cc1cc(CC(=O)Nc2cccc(C[NH+]3CCN(C)CC3)c2)c(C)n1-c1ccc(Cl)cc1 ZINC001442176511 1066099138 /nfs/dbraw/zinc/09/91/38/1066099138.db2.gz YDTGUHXDBCHYMH-UHFFFAOYSA-N 1 2 451.014 4.676 20 10 JJCDLO COc1ccc([C@H](OC)[C@H](C)[NH2+]Cc2cc(Br)cc(Br)c2O)cc1 ZINC001461381438 1067842709 /nfs/dbraw/zinc/84/27/09/1067842709.db2.gz QTUTZYFYYLYPLI-BBATYDOGSA-N 1 2 459.178 4.792 20 10 JJCDLO Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C[NH+]2CCOCC2)c(C)n1-c1cccc(C(C)C)c1 ZINC001444434530 1066461440 /nfs/dbraw/zinc/46/14/40/1066461440.db2.gz QDMIVJJUMUBZMO-SANMLTNESA-N 1 2 459.634 4.891 20 10 JJCDLO O=C(N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1ccccc1C(=O)c1cccs1 ZINC001445884700 1066630281 /nfs/dbraw/zinc/63/02/81/1066630281.db2.gz PYARZULNDLXLHF-GOSISDBHSA-N 1 2 454.979 4.733 20 10 JJCDLO O=C(N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1ccccc1C(=O)c1cccs1 ZINC001445884700 1066630289 /nfs/dbraw/zinc/63/02/89/1066630289.db2.gz PYARZULNDLXLHF-GOSISDBHSA-N 1 2 454.979 4.733 20 10 JJCDLO CCc1ccc([C@@H](C[NH2+]Cc2cc(Br)cc(Br)c2O)N(C)C)cc1 ZINC001461003041 1067760965 /nfs/dbraw/zinc/76/09/65/1067760965.db2.gz GSPKWFHRQXUEBF-GOSISDBHSA-N 1 2 456.222 4.872 20 10 JJCDLO CCCN(C(=O)c1cccs1)C1CC[NH+](Cc2cc(Br)cc(F)c2O)CC1 ZINC001461860662 1067949200 /nfs/dbraw/zinc/94/92/00/1067949200.db2.gz FJMZWLKHSSMBTG-UHFFFAOYSA-N 1 2 455.393 4.872 20 10 JJCDLO C[C@@H](c1ccccc1F)N1CCC[C@@H]([NH2+]Cc2cc(Cl)cc(Br)c2O)C1=O ZINC001461533205 1067883210 /nfs/dbraw/zinc/88/32/10/1067883210.db2.gz OJCXPJREYKCMGJ-KPZWWZAWSA-N 1 2 455.755 4.789 20 10 JJCDLO COc1ccc(C2CC[NH+](Cc3cc(Br)cc(Br)c3O)CC2)nc1 ZINC001462405280 1068067159 /nfs/dbraw/zinc/06/71/59/1068067159.db2.gz RAQCDFKBROAQDR-UHFFFAOYSA-N 1 2 456.178 4.700 20 10 JJCDLO Cc1nc(NCc2cccc(C(=O)N(Cc3ccc(N(C)C)cc3)CC(F)(F)F)c2)cc[nH+]1 ZINC001452613918 1067237340 /nfs/dbraw/zinc/23/73/40/1067237340.db2.gz OIPFOWSTLFYDML-UHFFFAOYSA-N 1 2 457.500 4.668 20 10 JJCDLO Cc1ccc(CNC(=O)c2cccc(C[NH2+]Cc3cc(Br)cc(F)c3O)c2)cc1 ZINC001461052558 1067770739 /nfs/dbraw/zinc/77/07/39/1067770739.db2.gz XKQQUGNCEAPPQW-UHFFFAOYSA-N 1 2 457.343 4.822 20 10 JJCDLO COc1ccc([C@@H](OC)[C@H](C)[NH2+]Cc2cc(Br)cc(Br)c2O)cc1 ZINC001461381440 1067842752 /nfs/dbraw/zinc/84/27/52/1067842752.db2.gz QTUTZYFYYLYPLI-VOJFVSQTSA-N 1 2 459.178 4.792 20 10 JJCDLO COc1cc(N[C@H]2CCC[N@H+](Cc3cc(Cl)cc(Br)c3O)C2)cc(OC)c1 ZINC001461849285 1067946345 /nfs/dbraw/zinc/94/63/45/1067946345.db2.gz HXWZTFLDOLHIBB-HNNXBMFYSA-N 1 2 455.780 4.902 20 10 JJCDLO COc1cc(N[C@H]2CCC[N@@H+](Cc3cc(Cl)cc(Br)c3O)C2)cc(OC)c1 ZINC001461849285 1067946346 /nfs/dbraw/zinc/94/63/46/1067946346.db2.gz HXWZTFLDOLHIBB-HNNXBMFYSA-N 1 2 455.780 4.902 20 10 JJCDLO Cc1cc(O)c(C[NH+]2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1Cl ZINC001461891327 1067955741 /nfs/dbraw/zinc/95/57/41/1067955741.db2.gz ZYYMVMHJFQYJRA-UHFFFAOYSA-N 1 2 450.966 4.891 20 10 JJCDLO Cc1cc(N(C)C)ccc1C[C@@H](C)NC(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC001436848156 1065452466 /nfs/dbraw/zinc/45/24/66/1065452466.db2.gz LZCPBRXOAZITIO-WZONZLPQSA-N 1 2 458.444 4.708 20 10 JJCDLO C[C@H]([NH2+]C1(C[NH2+]Cc2cc(Cl)cc(Br)c2[O-])CCOCC1)c1ccccc1 ZINC001461229507 1067804957 /nfs/dbraw/zinc/80/49/57/1067804957.db2.gz MNJBFTYXVNKRFF-HNNXBMFYSA-N 1 2 453.808 4.798 20 10 JJCDLO COc1cc(N[C@@H]2CCC[N@H+](Cc3cc(Cl)cc(Br)c3O)C2)cc(OC)c1 ZINC001461849286 1067946693 /nfs/dbraw/zinc/94/66/93/1067946693.db2.gz HXWZTFLDOLHIBB-OAHLLOKOSA-N 1 2 455.780 4.902 20 10 JJCDLO COc1cc(N[C@@H]2CCC[N@@H+](Cc3cc(Cl)cc(Br)c3O)C2)cc(OC)c1 ZINC001461849286 1067946696 /nfs/dbraw/zinc/94/66/96/1067946696.db2.gz HXWZTFLDOLHIBB-OAHLLOKOSA-N 1 2 455.780 4.902 20 10 JJCDLO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1ccc([N+](=O)[O-])c(OC)c1O)CC2 ZINC001462005204 1067978652 /nfs/dbraw/zinc/97/86/52/1067978652.db2.gz PAIZAOVDICNCBR-OAQYLSRUSA-N 1 2 456.520 4.535 20 10 JJCDLO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1ccc([N+](=O)[O-])c(OC)c1O)CC2 ZINC001462005204 1067978658 /nfs/dbraw/zinc/97/86/58/1067978658.db2.gz PAIZAOVDICNCBR-OAQYLSRUSA-N 1 2 456.520 4.535 20 10 JJCDLO CSc1ccc([C@@H](CNC(=O)c2ccc(C)c(O)c2O)[N@@H+]2CCc3sccc3C2)cc1 ZINC001441477202 1066045447 /nfs/dbraw/zinc/04/54/47/1066045447.db2.gz YJCGBCKHFBSKAB-HXUWFJFHSA-N 1 2 454.617 4.719 20 10 JJCDLO CSc1ccc([C@@H](CNC(=O)c2ccc(C)c(O)c2O)[N@H+]2CCc3sccc3C2)cc1 ZINC001441477202 1066045460 /nfs/dbraw/zinc/04/54/60/1066045460.db2.gz YJCGBCKHFBSKAB-HXUWFJFHSA-N 1 2 454.617 4.719 20 10 JJCDLO COC(=O)C[N@H+](CCC(=O)Nc1ccccc1-c1ccccc1)Cc1cc(Cl)ccc1O ZINC001459684527 1067382747 /nfs/dbraw/zinc/38/27/47/1067382747.db2.gz ITOBLFPAKOBVEA-UHFFFAOYSA-N 1 2 452.938 4.716 20 10 JJCDLO COC(=O)C[N@@H+](CCC(=O)Nc1ccccc1-c1ccccc1)Cc1cc(Cl)ccc1O ZINC001459684527 1067382756 /nfs/dbraw/zinc/38/27/56/1067382756.db2.gz ITOBLFPAKOBVEA-UHFFFAOYSA-N 1 2 452.938 4.716 20 10 JJCDLO C[C@@H]([NH2+]C1(C[NH2+]Cc2cc(Cl)cc(Br)c2[O-])CCOCC1)c1ccccc1 ZINC001461229512 1067804801 /nfs/dbraw/zinc/80/48/01/1067804801.db2.gz MNJBFTYXVNKRFF-OAHLLOKOSA-N 1 2 453.808 4.798 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]C[C@@H](O)c1cc2ccccc2s1 ZINC001461301771 1067822452 /nfs/dbraw/zinc/82/24/52/1067822452.db2.gz AIBZTNILVXMKRY-CQSZACIVSA-N 1 2 457.187 4.955 20 10 JJCDLO CC(C)(C)OC(=O)N1CCC[C@@H]1C1CC[NH+](Cc2cc(Br)cc(F)c2O)CC1 ZINC001461922695 1067961865 /nfs/dbraw/zinc/96/18/65/1067961865.db2.gz POMGOUIEDMZRNI-GOSISDBHSA-N 1 2 457.384 4.905 20 10 JJCDLO COc1ccc([C@@H]2CC[N@H+](Cc3cc(C(C)C)ccc3O)C[C@@H]2NC(=O)C(F)(F)F)cc1F ZINC001462415330 1068069714 /nfs/dbraw/zinc/06/97/14/1068069714.db2.gz UWAORYSTGGFASI-ICSRJNTNSA-N 1 2 468.491 4.700 20 10 JJCDLO COc1ccc([C@@H]2CC[N@@H+](Cc3cc(C(C)C)ccc3O)C[C@@H]2NC(=O)C(F)(F)F)cc1F ZINC001462415330 1068069720 /nfs/dbraw/zinc/06/97/20/1068069720.db2.gz UWAORYSTGGFASI-ICSRJNTNSA-N 1 2 468.491 4.700 20 10 JJCDLO Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)Nc2ccccc2C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC001441657988 1066058551 /nfs/dbraw/zinc/05/85/51/1066058551.db2.gz LDQDGOXJCDCRRV-OYRHEFFESA-N 1 2 459.590 4.697 20 10 JJCDLO Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)Nc2ccccc2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC001441657988 1066058563 /nfs/dbraw/zinc/05/85/63/1066058563.db2.gz LDQDGOXJCDCRRV-OYRHEFFESA-N 1 2 459.590 4.697 20 10 JJCDLO Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)N[C@H](Cn2cc[nH+]c2)c2ccc(C)cc2C)cc1 ZINC001446577444 1066722889 /nfs/dbraw/zinc/72/28/89/1066722889.db2.gz ALHQCHVFLCQZRJ-HHHXNRCGSA-N 1 2 454.574 4.820 20 10 JJCDLO Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)N[C@@H](Cn2cc[nH+]c2)c2ccc(C)cc2C)cc1 ZINC001446577489 1066723052 /nfs/dbraw/zinc/72/30/52/1066723052.db2.gz ALHQCHVFLCQZRJ-MHZLTWQESA-N 1 2 454.574 4.820 20 10 JJCDLO CCCCN(Cc1ccccc1O)c1nc(C[NH+](C)C)nc2sc(C(=O)OCC)c(C)c21 ZINC001458341979 1067035734 /nfs/dbraw/zinc/03/57/34/1067035734.db2.gz NCWFMKPXDOSEBA-UHFFFAOYSA-N 1 2 456.612 4.750 20 10 JJCDLO COc1ccc(N2CC[NH+](CC(=O)N3CCC[C@H]3c3ccc(C(C)(C)C)cc3)CC2)cc1F ZINC001459749147 1067405366 /nfs/dbraw/zinc/40/53/66/1067405366.db2.gz TVZKSVVZQUYONG-DEOSSOPVSA-N 1 2 453.602 4.618 20 10 JJCDLO CC(=O)N1CC[C@@H]([NH2+]Cc2cc(Br)cc(Br)c2O)c2ccccc21 ZINC001461353092 1067836448 /nfs/dbraw/zinc/83/64/48/1067836448.db2.gz CRNUUSYSOLQYKS-MRXNPFEDSA-N 1 2 454.162 4.505 20 10 JJCDLO COc1cc(C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c(O)c(C(C)(C)C)c1 ZINC001461883984 1067954197 /nfs/dbraw/zinc/95/41/97/1067954197.db2.gz KRHIBIBGRSYXHD-UHFFFAOYSA-N 1 2 451.394 4.963 20 10 JJCDLO COC(=O)c1c(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc2n1C ZINC001462416935 1068069753 /nfs/dbraw/zinc/06/97/53/1068069753.db2.gz UJCVBHOHNQGGKO-UHFFFAOYSA-N 1 2 450.341 4.733 20 10 JJCDLO Cc1cc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c(C)n1-c1ccc(Br)cc1 ZINC001440715764 1065970965 /nfs/dbraw/zinc/97/09/65/1065970965.db2.gz VHKMFICFTLSDDW-UHFFFAOYSA-N 1 2 458.425 4.876 20 10 JJCDLO CCCn1cc[nH+]c1CCCN(C)C(=O)c1cc(C)n(-c2ccc(Br)cn2)c1C ZINC001447654632 1066836706 /nfs/dbraw/zinc/83/67/06/1066836706.db2.gz SCIHBLORWPBTRA-UHFFFAOYSA-N 1 2 458.404 4.563 20 10 JJCDLO COc1ccc([C@@H]2C[N@H+](Cc3cc(Cl)cc(C(C)=O)c3O)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001460652536 1067688008 /nfs/dbraw/zinc/68/80/08/1067688008.db2.gz SPYPVSRZCNDZOU-FCHUYYIVSA-N 1 2 474.985 4.750 20 10 JJCDLO COc1ccc([C@@H]2C[N@@H+](Cc3cc(Cl)cc(C(C)=O)c3O)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001460652536 1067688012 /nfs/dbraw/zinc/68/80/12/1067688012.db2.gz SPYPVSRZCNDZOU-FCHUYYIVSA-N 1 2 474.985 4.750 20 10 JJCDLO CCc1ccc([C@H](C[NH2+]Cc2cc(Br)cc(Br)c2O)N(C)C)cc1 ZINC001461003042 1067760943 /nfs/dbraw/zinc/76/09/43/1067760943.db2.gz GSPKWFHRQXUEBF-SFHVURJKSA-N 1 2 456.222 4.872 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]Cc1cccnc1OC1CCCC1 ZINC001461041044 1067767946 /nfs/dbraw/zinc/76/79/46/1067767946.db2.gz UEQJZNPJQBKIHO-UHFFFAOYSA-N 1 2 456.178 4.923 20 10 JJCDLO CC[C@@H]([NH2+]Cc1cc(Cl)cc(Br)c1O)c1ccccc1OCC(=O)N(C)C ZINC001461064886 1067774285 /nfs/dbraw/zinc/77/42/85/1067774285.db2.gz RTPNRMNVHKYABC-QGZVFWFLSA-N 1 2 455.780 4.516 20 10 JJCDLO CC(=O)N1CC[C@H]([NH2+]Cc2cc(Br)cc(Br)c2O)c2ccccc21 ZINC001461353088 1067836394 /nfs/dbraw/zinc/83/63/94/1067836394.db2.gz CRNUUSYSOLQYKS-INIZCTEOSA-N 1 2 454.162 4.505 20 10 JJCDLO COCCCOc1cccc(C[NH2+]Cc2cc(Br)cc(Br)c2O)c1 ZINC001461373913 1067841157 /nfs/dbraw/zinc/84/11/57/1067841157.db2.gz QYXJSJGINPRVPC-UHFFFAOYSA-N 1 2 459.178 4.622 20 10 JJCDLO CC(C)COC(=O)N1CCC[N@H+](Cc2ccc(N3CCCCC3)c(Br)c2)CC1 ZINC001461908376 1067959737 /nfs/dbraw/zinc/95/97/37/1067959737.db2.gz HGVXJKCDLYWSNY-UHFFFAOYSA-N 1 2 452.437 4.740 20 10 JJCDLO CC(C)COC(=O)N1CCC[N@@H+](Cc2ccc(N3CCCCC3)c(Br)c2)CC1 ZINC001461908376 1067959745 /nfs/dbraw/zinc/95/97/45/1067959745.db2.gz HGVXJKCDLYWSNY-UHFFFAOYSA-N 1 2 452.437 4.740 20 10 JJCDLO CC(C)(C)OC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(N3CCCCC3)c(Br)c2)C1 ZINC001462109539 1068005808 /nfs/dbraw/zinc/00/58/08/1068005808.db2.gz DZZQTPYSVALRNZ-GOSISDBHSA-N 1 2 452.437 4.929 20 10 JJCDLO CC(C)(C)OC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(N3CCCCC3)c(Br)c2)C1 ZINC001462109539 1068005822 /nfs/dbraw/zinc/00/58/22/1068005822.db2.gz DZZQTPYSVALRNZ-GOSISDBHSA-N 1 2 452.437 4.929 20 10 JJCDLO Cc1cc(C(=O)Nc2ccc(-n3cc[nH+]c3)c(C)c2)c(C)n1-c1ccc(Br)cn1 ZINC001443310437 1066293795 /nfs/dbraw/zinc/29/37/95/1066293795.db2.gz JRTKVQNPOXUPNC-UHFFFAOYSA-N 1 2 450.340 4.998 20 10 JJCDLO Cc1cc(C(=O)N[C@H](Cc2ccccc2)C[NH+]2CCOCC2)c(C)n1-c1cccc(C(C)C)c1 ZINC001444434520 1066461459 /nfs/dbraw/zinc/46/14/59/1066461459.db2.gz QDMIVJJUMUBZMO-AREMUKBSSA-N 1 2 459.634 4.891 20 10 JJCDLO Cc1cc(C(=O)N2CCC([N@H+](C)CC(F)F)CC2)c(C)n1-c1ccc(Br)cc1 ZINC001444834656 1066511050 /nfs/dbraw/zinc/51/10/50/1066511050.db2.gz KAWAPDXRPIKGHY-UHFFFAOYSA-N 1 2 454.359 4.658 20 10 JJCDLO Cc1cc(C(=O)N2CCC([N@@H+](C)CC(F)F)CC2)c(C)n1-c1ccc(Br)cc1 ZINC001444834656 1066511059 /nfs/dbraw/zinc/51/10/59/1066511059.db2.gz KAWAPDXRPIKGHY-UHFFFAOYSA-N 1 2 454.359 4.658 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]C[C@@H](O)c1cccc2ccccc21 ZINC001461627266 1067904877 /nfs/dbraw/zinc/90/48/77/1067904877.db2.gz NIFJRECIPRFWFX-GOSISDBHSA-N 1 2 451.158 4.894 20 10 JJCDLO CC[C@@H]1[C@@H]([NH2+]Cc2cc(Br)cc(Br)c2O)CCN1C(=O)OC(C)(C)C ZINC001461649643 1067909459 /nfs/dbraw/zinc/90/94/59/1067909459.db2.gz UDEDOUXIWZXDEA-LSDHHAIUSA-N 1 2 478.225 4.795 20 10 JJCDLO Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC001436848144 1065452534 /nfs/dbraw/zinc/45/25/34/1065452534.db2.gz LZCPBRXOAZITIO-FDDCHVKYSA-N 1 2 458.444 4.708 20 10 JJCDLO Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)Nc2ccccc2C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1 ZINC001441657983 1066058708 /nfs/dbraw/zinc/05/87/08/1066058708.db2.gz LDQDGOXJCDCRRV-NHCUHLMSSA-N 1 2 459.590 4.697 20 10 JJCDLO CCC[N@H+](CCc1cccc(F)c1)[C@@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC001459470171 1067333342 /nfs/dbraw/zinc/33/33/42/1067333342.db2.gz ZMSHJUIDGYFRIQ-SFHVURJKSA-N 1 2 458.533 4.883 20 10 JJCDLO CCC[N@@H+](CCc1cccc(F)c1)[C@@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC001459470171 1067333357 /nfs/dbraw/zinc/33/33/57/1067333357.db2.gz ZMSHJUIDGYFRIQ-SFHVURJKSA-N 1 2 458.533 4.883 20 10 JJCDLO C[C@@H](c1ccccc1F)N1CCC[C@H]([NH2+]Cc2cc(Cl)cc(Br)c2O)C1=O ZINC001461533216 1067883272 /nfs/dbraw/zinc/88/32/72/1067883272.db2.gz OJCXPJREYKCMGJ-SGTLLEGYSA-N 1 2 455.755 4.789 20 10 JJCDLO C[C@H](c1ccccc1F)N1CCC[C@H]([NH2+]Cc2cc(Cl)cc(Br)c2O)C1=O ZINC001461533221 1067883480 /nfs/dbraw/zinc/88/34/80/1067883480.db2.gz OJCXPJREYKCMGJ-XIKOKIGWSA-N 1 2 455.755 4.789 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]C[C@H](O)c1cccc2ccccc21 ZINC001461627268 1067904945 /nfs/dbraw/zinc/90/49/45/1067904945.db2.gz NIFJRECIPRFWFX-SFHVURJKSA-N 1 2 451.158 4.894 20 10 JJCDLO CC(C)(C)OC(=O)N1CCC[N@H+](Cc2ccc(N3CCCCC3)c(Br)c2)CC1 ZINC001462012803 1067980453 /nfs/dbraw/zinc/98/04/53/1067980453.db2.gz DZBMQMCQTGKQST-UHFFFAOYSA-N 1 2 452.437 4.882 20 10 JJCDLO CC(C)(C)OC(=O)N1CCC[N@@H+](Cc2ccc(N3CCCCC3)c(Br)c2)CC1 ZINC001462012803 1067980458 /nfs/dbraw/zinc/98/04/58/1067980458.db2.gz DZBMQMCQTGKQST-UHFFFAOYSA-N 1 2 452.437 4.882 20 10 JJCDLO COc1ccc(N2CCC[N@H+](Cc3csc(N(C(C)=O)c4ccc(F)cc4)n3)CC2)cc1 ZINC001459349970 1067300634 /nfs/dbraw/zinc/30/06/34/1067300634.db2.gz LGGYXDMJXVZZHX-UHFFFAOYSA-N 1 2 454.571 4.688 20 10 JJCDLO COc1ccc(N2CCC[N@@H+](Cc3csc(N(C(C)=O)c4ccc(F)cc4)n3)CC2)cc1 ZINC001459349970 1067300645 /nfs/dbraw/zinc/30/06/45/1067300645.db2.gz LGGYXDMJXVZZHX-UHFFFAOYSA-N 1 2 454.571 4.688 20 10 JJCDLO COc1ccc(N2CC[NH+](CC(=O)N3CCC[C@@H]3c3ccc(C(C)(C)C)cc3)CC2)cc1F ZINC001459749150 1067405465 /nfs/dbraw/zinc/40/54/65/1067405465.db2.gz TVZKSVVZQUYONG-XMMPIXPASA-N 1 2 453.602 4.618 20 10 JJCDLO COc1ccc([C@@H](OC)[C@@H](C)[NH2+]Cc2cc(Br)cc(Br)c2O)cc1 ZINC001461381441 1067842936 /nfs/dbraw/zinc/84/29/36/1067842936.db2.gz QTUTZYFYYLYPLI-ZMZPIMSZSA-N 1 2 459.178 4.792 20 10 JJCDLO O=[N+]([O-])c1ccc(C[N@@H+](Cc2cc(Br)cc(Br)c2O)C2CC2)cc1 ZINC001461874369 1067952530 /nfs/dbraw/zinc/95/25/30/1067952530.db2.gz XVCYJUUQUHJZJG-UHFFFAOYSA-N 1 2 456.134 4.990 20 10 JJCDLO O=[N+]([O-])c1ccc(C[N@H+](Cc2cc(Br)cc(Br)c2O)C2CC2)cc1 ZINC001461874369 1067952533 /nfs/dbraw/zinc/95/25/33/1067952533.db2.gz XVCYJUUQUHJZJG-UHFFFAOYSA-N 1 2 456.134 4.990 20 10 JJCDLO CCC[N@H+](CCc1cccc(F)c1)[C@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC001459470168 1067333122 /nfs/dbraw/zinc/33/31/22/1067333122.db2.gz ZMSHJUIDGYFRIQ-GOSISDBHSA-N 1 2 458.533 4.883 20 10 JJCDLO CCC[N@@H+](CCc1cccc(F)c1)[C@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC001459470168 1067333143 /nfs/dbraw/zinc/33/31/43/1067333143.db2.gz ZMSHJUIDGYFRIQ-GOSISDBHSA-N 1 2 458.533 4.883 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(OC(F)F)c(F)c1 ZINC001461530306 1067882232 /nfs/dbraw/zinc/88/22/32/1067882232.db2.gz QZWDAFAIUIALEP-UHFFFAOYSA-N 1 2 455.068 4.948 20 10 JJCDLO Cc1cc(N(C)C)ccc1C[C@@H](C)NC(=O)[C@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC001436848149 1065452599 /nfs/dbraw/zinc/45/25/99/1065452599.db2.gz LZCPBRXOAZITIO-JPYJTQIMSA-N 1 2 458.444 4.708 20 10 JJCDLO Oc1c(Br)cc(Br)cc1C[NH2+]C[C@H](O)c1cc2ccccc2s1 ZINC001461301769 1067822551 /nfs/dbraw/zinc/82/25/51/1067822551.db2.gz AIBZTNILVXMKRY-AWEZNQCLSA-N 1 2 457.187 4.955 20 10 JJCDLO C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C[NH2+]Cc1cc(Br)cc(Br)c1O ZINC001461767016 1067933002 /nfs/dbraw/zinc/93/30/02/1067933002.db2.gz TXIUBGJAEZBHJW-DGCLKSJQSA-N 1 2 478.225 4.510 20 10 JJCDLO CC(C)(C)OC(=O)N1CCC[C@H]1C1CC[NH+](Cc2cc(Br)cc(F)c2O)CC1 ZINC001461922696 1067961910 /nfs/dbraw/zinc/96/19/10/1067961910.db2.gz POMGOUIEDMZRNI-SFHVURJKSA-N 1 2 457.384 4.905 20 10 JJCDLO CC(C)(C)c1csc(CC2(O)CC[NH+](Cc3cc(Br)cc(F)c3O)CC2)n1 ZINC001462513974 1068088884 /nfs/dbraw/zinc/08/88/84/1068088884.db2.gz UGGOTBHEBGNGFJ-UHFFFAOYSA-N 1 2 457.409 4.617 20 10 JJCDLO Cc1cc(C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c(C)n1-c1cccc(Cl)c1 ZINC001463770352 1068519453 /nfs/dbraw/zinc/51/94/53/1068519453.db2.gz DLEKODCCCMPCNI-UHFFFAOYSA-N 1 2 452.002 4.932 20 10 JJCDLO Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)[C@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC001436848155 1065452407 /nfs/dbraw/zinc/45/24/07/1065452407.db2.gz LZCPBRXOAZITIO-MBSDFSHPSA-N 1 2 458.444 4.708 20 10 JJCDLO Cc1cc(-c2nnc(N(C)CC[NH+]3CCOCC3)n2CCCC(C)(C)C)c(C)n1-c1ccccc1 ZINC001361048415 1066277695 /nfs/dbraw/zinc/27/76/95/1066277695.db2.gz BSYWDCNQGVAUHF-UHFFFAOYSA-N 1 2 478.685 4.947 20 10 JJCDLO O=C(N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1ccccc1C(=O)c1cccs1 ZINC001445884714 1066630889 /nfs/dbraw/zinc/63/08/89/1066630889.db2.gz PYARZULNDLXLHF-SFHVURJKSA-N 1 2 454.979 4.733 20 10 JJCDLO O=C(N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1ccccc1C(=O)c1cccs1 ZINC001445884714 1066630899 /nfs/dbraw/zinc/63/08/99/1066630899.db2.gz PYARZULNDLXLHF-SFHVURJKSA-N 1 2 454.979 4.733 20 10 JJCDLO CC[C@H]([NH2+]Cc1cc(Cl)cc(Br)c1O)c1ccccc1OCC(=O)N(C)C ZINC001461064882 1067774387 /nfs/dbraw/zinc/77/43/87/1067774387.db2.gz RTPNRMNVHKYABC-KRWDZBQOSA-N 1 2 455.780 4.516 20 10 JJCDLO Cn1c(C[NH2+]Cc2cc(Br)cc(Br)c2O)nc2cccc(Cl)c21 ZINC001461437684 1067856340 /nfs/dbraw/zinc/85/63/40/1067856340.db2.gz POBLKLIHCPGCQI-UHFFFAOYSA-N 1 2 459.569 4.747 20 10 JJCDLO C[C@H](c1ccccc1F)N1CCC[C@@H]([NH2+]Cc2cc(Cl)cc(Br)c2O)C1=O ZINC001461533212 1067883505 /nfs/dbraw/zinc/88/35/05/1067883505.db2.gz OJCXPJREYKCMGJ-KZULUSFZSA-N 1 2 455.755 4.789 20 10 JJCDLO CSc1ccc([C@H](CNC(=O)c2ccc(C)c(O)c2O)[N@@H+]2CCc3sccc3C2)cc1 ZINC001441477200 1066044992 /nfs/dbraw/zinc/04/49/92/1066044992.db2.gz YJCGBCKHFBSKAB-FQEVSTJZSA-N 1 2 454.617 4.719 20 10 JJCDLO CSc1ccc([C@H](CNC(=O)c2ccc(C)c(O)c2O)[N@H+]2CCc3sccc3C2)cc1 ZINC001441477200 1066045002 /nfs/dbraw/zinc/04/50/02/1066045002.db2.gz YJCGBCKHFBSKAB-FQEVSTJZSA-N 1 2 454.617 4.719 20 10 JJCDLO COc1ccc([C@H](OC)[C@@H](C)[NH2+]Cc2cc(Br)cc(Br)c2O)cc1 ZINC001461381436 1067842948 /nfs/dbraw/zinc/84/29/48/1067842948.db2.gz QTUTZYFYYLYPLI-ADLMAVQZSA-N 1 2 459.178 4.792 20 10 JJCDLO Cc1cc(O)c(C[NH+]2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c(Cl)c1 ZINC001461890842 1067955793 /nfs/dbraw/zinc/95/57/93/1067955793.db2.gz XAABDVDSHQWEND-UHFFFAOYSA-N 1 2 450.966 4.891 20 10 JJCDLO Oc1cccc(Br)c1C[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC001462030213 1067984616 /nfs/dbraw/zinc/98/46/16/1067984616.db2.gz GSKYNFPRWZBPJO-UHFFFAOYSA-N 1 2 450.686 4.544 20 10 JJCDLO