smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(N)=[NH2+])o4)C3=O)cc2c1 ZINC000012355205 562981277 /nfs/dbraw/zinc/98/12/77/562981277.db2.gz OODSQNRIURIMMO-SFHVURJKSA-N 1 1 442.497 1.805 1 0 IDAFMO Nc1nc(N2CC[N@H+]3C[C@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585836 562995071 /nfs/dbraw/zinc/99/50/71/562995071.db2.gz XSSSZWNOKWNALH-CVEARBPZSA-N 1 1 447.503 1.736 1 0 IDAFMO COc1cc2[nH+]c(N(C)CCCN(C)C(=O)c3nnc(SC)o3)nc(N)c2cc1OC ZINC000026502296 563032773 /nfs/dbraw/zinc/03/27/73/563032773.db2.gz UXIDIZOXJQNGFI-UHFFFAOYSA-N 1 1 447.521 1.933 1 0 IDAFMO NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000027193773 563040421 /nfs/dbraw/zinc/04/04/21/563040421.db2.gz BFRKZGQVBKCINV-UHFFFAOYSA-N 1 1 432.912 1.881 1 0 IDAFMO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCN1C(=O)c2ccccc2C1=O ZINC000028013999 563049754 /nfs/dbraw/zinc/04/97/54/563049754.db2.gz VBSFBMUYCPFQQS-UHFFFAOYSA-N 1 1 449.467 1.924 1 0 IDAFMO Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000028713017 563063101 /nfs/dbraw/zinc/06/31/01/563063101.db2.gz SPCWTIBUVSFKRO-OAQYLSRUSA-N 1 1 432.450 1.988 1 0 IDAFMO CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CC[NH+](Cc5ccncc5)CC4)cc3OC[C@@H]12 ZINC000073159185 563169316 /nfs/dbraw/zinc/16/93/16/563169316.db2.gz SCLQJNYCFARHEM-UNMCSNQZSA-N 1 1 437.500 1.626 1 0 IDAFMO COC(=O)[C@@H]1CCC[N@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000011790835 132340052 /nfs/dbraw/zinc/34/00/52/132340052.db2.gz PQVYQIZEQJZQHQ-QFIPXVFZSA-N 1 1 444.576 1.355 1 0 IDAFMO CCNc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NC(C)(C)CO)cn2)CC1 ZINC000013818452 563009595 /nfs/dbraw/zinc/00/95/95/563009595.db2.gz SKJWRYNAKJDHCM-UHFFFAOYSA-N 1 1 426.521 1.372 1 0 IDAFMO Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N4CC[C@H](F)C4)cc3)cn2n1 ZINC000014947667 563015481 /nfs/dbraw/zinc/01/54/81/563015481.db2.gz RQEAREZVNCJRJQ-JBACZVJFSA-N 1 1 438.507 1.774 1 0 IDAFMO Cc1[nH+]c(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O ZINC000027865988 563047560 /nfs/dbraw/zinc/04/75/60/563047560.db2.gz OCCWKTJASUENNR-FQEVSTJZSA-N 1 1 444.557 1.585 1 0 IDAFMO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(C2CCCCC2)c3=O)CC1 ZINC000028641915 563060335 /nfs/dbraw/zinc/06/03/35/563060335.db2.gz GQJFMIGADMONOU-UHFFFAOYSA-N 1 1 427.549 1.562 1 0 IDAFMO C[NH+]1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1 ZINC000028646724 563060776 /nfs/dbraw/zinc/06/07/76/563060776.db2.gz QWFVKEPVSVNZMJ-UHFFFAOYSA-N 1 1 436.000 1.840 1 0 IDAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)[nH]4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950326 563069521 /nfs/dbraw/zinc/06/95/21/563069521.db2.gz BNGQXABJFRJMKO-SFHLNBCPSA-N 1 1 436.556 1.767 1 0 IDAFMO COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@@H]1OC2=O)CC[N@@H+]3C ZINC000033913552 563084964 /nfs/dbraw/zinc/08/49/64/563084964.db2.gz FBWQZJWDTGIERI-CUNPTNSQSA-N 1 1 445.468 1.570 1 0 IDAFMO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+] ZINC000036378352 563093618 /nfs/dbraw/zinc/09/36/18/563093618.db2.gz VHPNXWCIKOSBQG-KRWDZBQOSA-N 1 1 443.548 1.951 3 0 IDAFMO CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCC[N@H+](C2CCC2)CC1 ZINC000049784522 563139694 /nfs/dbraw/zinc/13/96/94/563139694.db2.gz KWQYFYUCSMMMCY-VQTJNVASSA-N 1 1 439.553 1.694 1 0 IDAFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946374 563151245 /nfs/dbraw/zinc/15/12/45/563151245.db2.gz AYVSZOBZIZEFEA-KNKQGSTJSA-N 1 1 429.565 1.935 3 0 IDAFMO COc1ccccc1N1CC[NH+](C[C@@H](O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)CC1 ZINC000084653664 563174990 /nfs/dbraw/zinc/17/49/90/563174990.db2.gz AVDQSOJMSVVIHT-GCFJHJGGSA-N 1 1 436.512 1.771 1 0 IDAFMO Cc1[nH+]c(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1 ZINC000084690704 563176444 /nfs/dbraw/zinc/17/64/44/563176444.db2.gz JRJVETNRAGRSAU-HLNSBACISA-N 1 1 442.545 1.793 1 0 IDAFMO O=S1(=O)C[C@H]([NH+]2CCCC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000095569540 563184072 /nfs/dbraw/zinc/18/40/72/563184072.db2.gz GMFAAYXEIBKFBD-QGZVFWFLSA-N 1 1 429.468 1.955 3 0 IDAFMO CCCNC(=O)CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676869 563000530 /nfs/dbraw/zinc/00/05/30/563000530.db2.gz GUYGLLFEEVNTHC-ZYFHONAXSA-N 1 1 425.489 1.676 1 0 IDAFMO CC[C@]1(OC(=O)C[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2cc4c(cc2nc1-3)OCO4 ZINC000013832887 563011548 /nfs/dbraw/zinc/01/15/48/563011548.db2.gz ZCVLTIWFTLQSTM-QHCPKHFHSA-N 1 1 449.419 1.318 1 0 IDAFMO CC[C@H](C(=O)NCCC[NH+]1CCN(CC)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416831 563024826 /nfs/dbraw/zinc/02/48/26/563024826.db2.gz YQUZIFRPVVDVDO-QGZVFWFLSA-N 1 1 428.537 1.646 3 0 IDAFMO Cc1cc2c(ncn(CC(=O)NCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2=O)s1 ZINC000020768561 563025043 /nfs/dbraw/zinc/02/50/43/563025043.db2.gz AOEYEUDZCIOFQV-UHFFFAOYSA-N 1 1 439.541 1.227 3 0 IDAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000026289164 563030858 /nfs/dbraw/zinc/03/08/58/563030858.db2.gz OUPPCCKDOZBOIA-GPJHCHHRSA-N 1 1 441.572 1.734 1 0 IDAFMO Cc1cc2nc([C@@H](CCc3ccccc3)NC(=O)[C@H]3C[C@H]([NH3+])CN3C(=O)CN)[nH]c2cc1C ZINC000027421474 563042076 /nfs/dbraw/zinc/04/20/76/563042076.db2.gz GBLRWACFCFHECQ-NNMXDRDESA-N 1 1 448.571 1.857 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(-c1ccc(F)cc1)c2=O ZINC000028640939 563060162 /nfs/dbraw/zinc/06/01/62/563060162.db2.gz CQOMGKSSWGORQS-UHFFFAOYSA-N 1 1 426.448 1.270 1 0 IDAFMO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCOCC4)ccc3c2=O)cc1 ZINC000028641125 563060245 /nfs/dbraw/zinc/06/02/45/563060245.db2.gz DXKZVVPMIHNJQK-UHFFFAOYSA-N 1 1 438.484 1.140 1 0 IDAFMO Cc1[nH+]c(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029466585 563080377 /nfs/dbraw/zinc/08/03/77/563080377.db2.gz LLEHACLGNXKPPN-UHFFFAOYSA-N 1 1 441.513 1.392 1 0 IDAFMO COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@H]1OC2=O)CC[N@@H+]3C ZINC000034208206 563085878 /nfs/dbraw/zinc/08/58/78/563085878.db2.gz FBWQZJWDTGIERI-WTYVRIDZSA-N 1 1 445.468 1.570 1 0 IDAFMO CCC1=C[C@@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ncccn4)CC3)=N[C@H]2S1 ZINC000040933631 563112223 /nfs/dbraw/zinc/11/22/23/563112223.db2.gz ABUGGQAKQLDEOZ-HOTGVXAUSA-N 1 1 433.607 1.777 1 0 IDAFMO CCC1=C[C@@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ncccn4)CC3)=N[C@@H]2S1 ZINC000040933626 563112226 /nfs/dbraw/zinc/11/22/26/563112226.db2.gz ABUGGQAKQLDEOZ-JKSUJKDBSA-N 1 1 433.607 1.777 1 0 IDAFMO CC(C)(C)C(=O)N(CCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCCC1 ZINC000095605874 563194116 /nfs/dbraw/zinc/19/41/16/563194116.db2.gz ZJQFNRKCHMXBQG-CIAFKFPVSA-N 1 1 442.641 1.904 1 0 IDAFMO CC(C)CNc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCO)cn2)CC1 ZINC000003981831 535171180 /nfs/dbraw/zinc/17/11/80/535171180.db2.gz NWIJOPNHFNGNKY-UHFFFAOYSA-N 1 1 426.521 1.229 1 0 IDAFMO O=C(NCCc1nnc2ccc(NCCC[NH+]3CCOCC3)nn21)c1ccccc1F ZINC000015943496 563019947 /nfs/dbraw/zinc/01/99/47/563019947.db2.gz IJHXRINXFYQWAR-UHFFFAOYSA-N 1 1 427.484 1.370 3 0 IDAFMO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1ccsc1)CC2 ZINC000019839122 563023166 /nfs/dbraw/zinc/02/31/66/563023166.db2.gz UZOYCFSHFIIORJ-UHFFFAOYSA-N 1 1 443.529 1.940 1 0 IDAFMO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@H+](Cc1ccsc1)CC2 ZINC000019839122 563023167 /nfs/dbraw/zinc/02/31/67/563023167.db2.gz UZOYCFSHFIIORJ-UHFFFAOYSA-N 1 1 443.529 1.940 1 0 IDAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccnc1)N(C)[C@@H]2c1cccnc1 ZINC000028102625 563050607 /nfs/dbraw/zinc/05/06/07/563050607.db2.gz UVQUONDMOVVIJI-GGILJOMBSA-N 1 1 438.484 1.038 1 0 IDAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccnc1)N(C)[C@@H]2c1cccnc1 ZINC000028102625 563050608 /nfs/dbraw/zinc/05/06/08/563050608.db2.gz UVQUONDMOVVIJI-GGILJOMBSA-N 1 1 438.484 1.038 1 0 IDAFMO CN1c2ccccc2N(C(=O)CN2CC[NH+](CCO)CC2)c2ccccc2S1(=O)=O ZINC000028765317 563064010 /nfs/dbraw/zinc/06/40/10/563064010.db2.gz AOWXEELBADFMHQ-UHFFFAOYSA-N 1 1 430.530 1.100 1 0 IDAFMO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12 ZINC000045259332 563127575 /nfs/dbraw/zinc/12/75/75/563127575.db2.gz GSNIGRNYQGRXBW-HNNXBMFYSA-N 1 1 437.504 1.731 1 0 IDAFMO O=C(Nc1ccn(CCC[NH+]2CCN(c3ncccn3)CC2)c(=O)n1)OCc1ccccc1 ZINC000061922427 563149390 /nfs/dbraw/zinc/14/93/90/563149390.db2.gz ZGXULATUOMPRLG-UHFFFAOYSA-N 1 1 449.515 1.994 3 0 IDAFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946345 563151259 /nfs/dbraw/zinc/15/12/59/563151259.db2.gz AYVSZOBZIZEFEA-CNNODRBYSA-N 1 1 429.565 1.935 3 0 IDAFMO CC[N@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000071296724 563161794 /nfs/dbraw/zinc/16/17/94/563161794.db2.gz CKEQDVRUHBABNQ-SFTDATJTSA-N 1 1 428.581 1.245 1 0 IDAFMO CC[N@@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000071296724 563161796 /nfs/dbraw/zinc/16/17/96/563161796.db2.gz CKEQDVRUHBABNQ-SFTDATJTSA-N 1 1 428.581 1.245 1 0 IDAFMO COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CCN(C(=O)CN3CC[NH+](C)CC3)C4)cc2c1 ZINC000084596894 563174089 /nfs/dbraw/zinc/17/40/89/563174089.db2.gz MGMQJDRQKSPJAX-UHFFFAOYSA-N 1 1 436.516 1.059 1 0 IDAFMO CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)[NH2+]CC(N)=O)n(C)n2)ccn1 ZINC000096284435 563197260 /nfs/dbraw/zinc/19/72/60/563197260.db2.gz SLMBNTUAKKMIAE-KRWDZBQOSA-N 1 1 425.468 1.288 1 0 IDAFMO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(C)CC4)C3)n2)cc1 ZINC000020924060 523298478 /nfs/dbraw/zinc/29/84/78/523298478.db2.gz CHFWGXXXFKGIBC-LJQANCHMSA-N 1 1 442.564 1.715 1 0 IDAFMO Cc1cc(S(=O)(=O)C2CCCCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013489221 562989901 /nfs/dbraw/zinc/98/99/01/562989901.db2.gz UUJINLCQAWPDGL-UHFFFAOYSA-N 1 1 447.561 1.447 1 0 IDAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCCO)cn2)CC1 ZINC000013818462 563009688 /nfs/dbraw/zinc/00/96/88/563009688.db2.gz SCHNEPPHLKCSQL-UHFFFAOYSA-N 1 1 426.521 1.372 1 0 IDAFMO COCCNC(=O)c1ccc(C(=O)N2CCN(c3[nH+]cccc3NCC(C)C)CC2)nc1 ZINC000013818495 563009698 /nfs/dbraw/zinc/00/96/98/563009698.db2.gz CDZBSSULWKRVPY-UHFFFAOYSA-N 1 1 440.548 1.883 1 0 IDAFMO CC[NH+]1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1 ZINC000020136876 563023833 /nfs/dbraw/zinc/02/38/33/563023833.db2.gz SJYQXSKDUDDADR-UHFFFAOYSA-N 1 1 429.517 1.576 3 0 IDAFMO COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC ZINC000025963226 563027593 /nfs/dbraw/zinc/02/75/93/563027593.db2.gz RYVAEGMROPOPOW-UHFFFAOYSA-N 1 1 435.531 1.802 1 0 IDAFMO CC1=C(C)C[C@H]2C(=O)N(CCCC[NH+]3CCN(c4ncccn4)CC3)S(=O)(=O)[C@@H]2C1 ZINC000025978374 563027874 /nfs/dbraw/zinc/02/78/74/563027874.db2.gz XTXFMSMFKDEYJU-RTBURBONSA-N 1 1 433.578 1.666 1 0 IDAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccncc1)N(C)[C@@H]2c1ccncc1 ZINC000028118263 563051010 /nfs/dbraw/zinc/05/10/10/563051010.db2.gz UXLOOZWAXWHJHU-GGILJOMBSA-N 1 1 438.484 1.038 1 0 IDAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccncc1)N(C)[C@@H]2c1ccncc1 ZINC000028118263 563051011 /nfs/dbraw/zinc/05/10/11/563051011.db2.gz UXLOOZWAXWHJHU-GGILJOMBSA-N 1 1 438.484 1.038 1 0 IDAFMO COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c1=O ZINC000028640941 563060169 /nfs/dbraw/zinc/06/01/69/563060169.db2.gz HJRXVJJSHNPPEC-UHFFFAOYSA-N 1 1 438.484 1.140 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(-c1cccc(F)c1)c2=O ZINC000028640714 563060193 /nfs/dbraw/zinc/06/01/93/563060193.db2.gz MVLOOEUZVILLND-UHFFFAOYSA-N 1 1 426.448 1.270 1 0 IDAFMO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1 ZINC000036378351 563093572 /nfs/dbraw/zinc/09/35/72/563093572.db2.gz WPIPDZMBFQYKLO-KRWDZBQOSA-N 1 1 441.532 1.574 3 0 IDAFMO C[C@@H]1C[N@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000040422724 563102497 /nfs/dbraw/zinc/10/24/97/563102497.db2.gz YJFULAYRAKPBCY-CXAGYDPISA-N 1 1 449.495 1.417 1 0 IDAFMO C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000040422724 563102499 /nfs/dbraw/zinc/10/24/99/563102499.db2.gz YJFULAYRAKPBCY-CXAGYDPISA-N 1 1 449.495 1.417 1 0 IDAFMO N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])Cc1ccccc1 ZINC000040848041 563107718 /nfs/dbraw/zinc/10/77/18/563107718.db2.gz JQRQBHODFDAKHX-DSITVLBTSA-N 1 1 444.579 1.970 1 0 IDAFMO O=C(OC[C@H]([NH2+]C[C@H]1NC(=O)[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 ZINC000040918911 563111948 /nfs/dbraw/zinc/11/19/48/563111948.db2.gz LPEBKSIPCCGPPX-XMTFNYHQSA-N 1 1 449.301 1.157 1 0 IDAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@H]3C2=O)CC1 ZINC000040936949 563112936 /nfs/dbraw/zinc/11/29/36/563112936.db2.gz VPPJCZINKXLYCI-FGZHOGPDSA-N 1 1 435.528 1.929 1 0 IDAFMO COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[N@@H+](Cc2nc(N3CCOCC3)oc2C)C1 ZINC000071341597 563162666 /nfs/dbraw/zinc/16/26/66/563162666.db2.gz KOTMCBWMCHYLBT-GBESFXJTSA-N 1 1 436.553 1.199 1 0 IDAFMO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccnnc1 ZINC000095575164 563185523 /nfs/dbraw/zinc/18/55/23/563185523.db2.gz UVRCIWIYURYENI-SZSHLTAVSA-N 1 1 448.523 1.545 1 0 IDAFMO CC[N@H+]1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC(C)=O ZINC000095909267 291321472 /nfs/dbraw/zinc/32/14/72/291321472.db2.gz NETXKASDOZAODV-FBEBZCEISA-N 1 1 449.588 1.590 1 0 biogenic,in-vitro IDAFMO CC[C@@]1(O)CC[C@H]2CC=C3O/C(=C4\OC(=O)C(CO)=C4OC)[C@@H](CO)[C@@H]3[C@@H]3CCC[C@@H]1[N@@H+]23 ZINC000085532432 291321555 /nfs/dbraw/zinc/32/15/55/291321555.db2.gz KLQDTLMSEREXIR-JZOAZLHKSA-N 1 1 447.528 1.717 1 0 biogenic,in-vitro IDAFMO O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)N1CC[NH+](CCO)CC1 ZINC000012430550 527100709 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/nfs/dbraw/zinc/99/51/25/562995125.db2.gz PZYXMUMPLDRAAD-CABCVRRESA-N 1 1 447.507 1.164 1 0 IDAFMO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4coc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800304 563007710 /nfs/dbraw/zinc/00/77/10/563007710.db2.gz NPVHSOLYCMHBCC-SFHVURJKSA-N 1 1 442.497 1.805 1 0 IDAFMO CC[C@@H](C(=O)NCCC[NH+]1CCN(CC)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416828 563024823 /nfs/dbraw/zinc/02/48/23/563024823.db2.gz YQUZIFRPVVDVDO-KRWDZBQOSA-N 1 1 428.537 1.646 3 0 IDAFMO C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCCN2C(=O)c3ccccc3C2=O)C1C(=O)OC ZINC000025196949 563027418 /nfs/dbraw/zinc/02/74/18/563027418.db2.gz FDHHTWVALFNORP-AWZALFRUSA-N 1 1 442.424 1.780 1 0 IDAFMO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1CCN(c2cncc(Cl)n2)CC1 ZINC000025978476 563027886 /nfs/dbraw/zinc/02/78/86/563027886.db2.gz YERKNPZBJMOTAW-UHFFFAOYSA-N 1 1 435.937 1.877 1 0 IDAFMO CCc1cc2c(nc(SCCC[NH+]3CCN(c4ncccn4)CC3)n(N)c2=O)s1 ZINC000026027867 563028839 /nfs/dbraw/zinc/02/88/39/563028839.db2.gz IFTKFQOWJSYLHC-UHFFFAOYSA-N 1 1 431.591 1.829 1 0 IDAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000026289159 563030871 /nfs/dbraw/zinc/03/08/71/563030871.db2.gz OUPPCCKDOZBOIA-MYDTUXCISA-N 1 1 441.572 1.734 1 0 IDAFMO CC(=O)c1ccc(OCCC[N@@H+]2CC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026828441 563037168 /nfs/dbraw/zinc/03/71/68/563037168.db2.gz LGBGBJRXINUEFH-AZUAARDMSA-N 1 1 449.548 1.734 1 0 IDAFMO CC(=O)c1ccc(OCCC[N@H+]2CC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026828441 563037170 /nfs/dbraw/zinc/03/71/70/563037170.db2.gz LGBGBJRXINUEFH-AZUAARDMSA-N 1 1 449.548 1.734 1 0 IDAFMO CCN(CC)C(=O)Cn1cnc2sc(C(=O)NCCC[NH+]3CCOCC3)c(C)c2c1=O ZINC000027534471 563043383 /nfs/dbraw/zinc/04/33/83/563043383.db2.gz ULRPZFSTNDBEQV-UHFFFAOYSA-N 1 1 449.577 1.087 3 0 IDAFMO CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028476468 563055757 /nfs/dbraw/zinc/05/57/57/563055757.db2.gz FLYRXCNXLCRKKO-LEWJYISDSA-N 1 1 431.558 1.867 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028641311 563060243 /nfs/dbraw/zinc/06/02/43/563060243.db2.gz JAZHZEZQPSVZNT-UHFFFAOYSA-N 1 1 440.475 1.329 1 0 IDAFMO COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCOCC4)ccc3c2=O)c1 ZINC000028641123 563060279 /nfs/dbraw/zinc/06/02/79/563060279.db2.gz CIWDDGTXBOBZNT-UHFFFAOYSA-N 1 1 438.484 1.140 1 0 IDAFMO CC(C)(CN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O)NS(C)(=O)=O ZINC000029481663 563081094 /nfs/dbraw/zinc/08/10/94/563081094.db2.gz AIUOAJXLJKOZEE-AEFFLSMTSA-N 1 1 429.608 1.338 1 0 IDAFMO CCCS(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029487098 563081383 /nfs/dbraw/zinc/08/13/83/563081383.db2.gz VOKPZGOVCXDDJQ-MJGOQNOKSA-N 1 1 429.608 1.339 1 0 IDAFMO C[N@@H+](CCOc1ccccc1NS(C)(=O)=O)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040503822 563104177 /nfs/dbraw/zinc/10/41/77/563104177.db2.gz OQMMEJNMMROTJM-UHFFFAOYSA-N 1 1 441.575 1.983 1 0 IDAFMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1 ZINC000045391067 563134099 /nfs/dbraw/zinc/13/40/99/563134099.db2.gz LUSKIWWTSXOENM-UHFFFAOYSA-N 1 1 433.940 1.645 1 0 IDAFMO CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CC[NH+](Cc5ccccn5)CC4)cc3OC[C@@H]12 ZINC000073142255 563169039 /nfs/dbraw/zinc/16/90/39/563169039.db2.gz KTBUFZLYTFVTAF-UNMCSNQZSA-N 1 1 437.500 1.626 1 0 IDAFMO Cc1cc[nH+]c(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000073142364 563169073 /nfs/dbraw/zinc/16/90/73/563169073.db2.gz CSIVUSXHAOMTAM-UHFFFAOYSA-N 1 1 446.558 1.412 1 0 IDAFMO Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC[N@H+](C)CC2(C)C)cc1 ZINC000073167457 563169705 /nfs/dbraw/zinc/16/97/05/563169705.db2.gz JHZHGLJSZGWJNE-MSOLQXFVSA-N 1 1 434.562 1.192 1 0 IDAFMO CNc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cc3cc(OC)nc(C)c3o2)c(C)[nH+]1 ZINC000084672228 563175566 /nfs/dbraw/zinc/17/55/66/563175566.db2.gz ICFHUJWCGRLLDG-HLNSBACISA-N 1 1 429.477 1.466 1 0 IDAFMO COc1ccccc1OC[C@@H]1SCCN1C(=O)CSC(=O)CN1CC[NH+](C)CC1 ZINC000096902349 563197522 /nfs/dbraw/zinc/19/75/22/563197522.db2.gz OIRMEQUQNXLUTJ-IBGZPJMESA-N 1 1 439.603 1.483 1 0 IDAFMO C[C@H](Nc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O)C(=O)NC1CC1 ZINC000013676908 563000552 /nfs/dbraw/zinc/00/05/52/563000552.db2.gz QYZXHVIMPBKXLX-KOFCVVNNSA-N 1 1 437.500 1.816 1 0 IDAFMO COCCNC(=O)c1ccc(C(=O)N2CCN(c3[nH+]cccc3NC(C)C)CC2)nc1 ZINC000013818475 563009727 /nfs/dbraw/zinc/00/97/27/563009727.db2.gz FLAPPCHSDHMOJD-UHFFFAOYSA-N 1 1 426.521 1.636 1 0 IDAFMO C[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000020995053 563025254 /nfs/dbraw/zinc/02/52/54/563025254.db2.gz CVUNJDXMOQAKEU-FQEVSTJZSA-N 1 1 438.553 1.898 1 0 IDAFMO C[n+]1ccc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H]([NH3+])c4ccccc4)[C@H]3CC2)cc1 ZINC000026376629 563031141 /nfs/dbraw/zinc/03/11/41/563031141.db2.gz GPBTUIDDDIUSNG-NXHRZFHOSA-O 1 1 439.517 1.089 1 0 IDAFMO CCN1CC[NH+](CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3)CC2)CC1 ZINC000028646739 563060784 /nfs/dbraw/zinc/06/07/84/563060784.db2.gz PJNYPBJCIKUKAR-UHFFFAOYSA-N 1 1 429.609 1.886 1 0 IDAFMO NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NS(=O)(=O)c2ccccc2)c1F ZINC000028956084 563070266 /nfs/dbraw/zinc/07/02/66/563070266.db2.gz XEUDJVXTZVCPSK-UHFFFAOYSA-N 1 1 443.888 1.353 1 0 IDAFMO COc1cc(C(=O)OCC[NH+](CCO)CCOC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000049808362 563140309 /nfs/dbraw/zinc/14/03/09/563140309.db2.gz OHSOVUFHTPAMJI-UHFFFAOYSA-N 1 1 449.456 1.423 1 0 IDAFMO Cc1cc(N2CC[N@H+](C)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000058566155 563144574 /nfs/dbraw/zinc/14/45/74/563144574.db2.gz LIAQATNNEGXRGJ-SFHVURJKSA-N 1 1 449.515 1.526 1 0 IDAFMO Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[NH+](CCO)CC3)ns2)n1 ZINC000064512794 563154101 /nfs/dbraw/zinc/15/41/01/563154101.db2.gz DBTKHWQDISTURA-UHFFFAOYSA-N 1 1 439.549 1.738 1 0 IDAFMO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccncn1 ZINC000095571580 563184499 /nfs/dbraw/zinc/18/44/99/563184499.db2.gz JMTLZAXUTRWYOQ-QODBOBSJSA-N 1 1 448.523 1.545 1 0 IDAFMO C[NH+]1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1 ZINC000095574963 563185544 /nfs/dbraw/zinc/18/55/44/563185544.db2.gz TZFCIGJOLOZNDQ-UHFFFAOYSA-N 1 1 447.543 1.605 1 0 IDAFMO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(C)CC4)C3)n2)cc1 ZINC000020924069 523299165 /nfs/dbraw/zinc/29/91/65/523299165.db2.gz CHFWGXXXFKGIBC-IBGZPJMESA-N 1 1 442.564 1.715 1 0 IDAFMO O=c1[nH]cc(F)c(=O)n1CCC[NH+]1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 ZINC000013490001 562990050 /nfs/dbraw/zinc/99/00/50/562990050.db2.gz BVVTZMMHKZWLED-UHFFFAOYSA-N 1 1 448.392 1.968 1 0 IDAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1 ZINC000013560173 562994213 /nfs/dbraw/zinc/99/42/13/562994213.db2.gz YKHNMLLSJVJESN-UHFFFAOYSA-N 1 1 442.560 1.595 1 0 IDAFMO COc1ccc(C[C@@H](C)Nc2nc(N)c3cc(OC)c(OC)cc3[nH+]2)cc1S(N)(=O)=O ZINC000013782865 563006957 /nfs/dbraw/zinc/00/69/57/563006957.db2.gz QIIBGPIFAIVPTJ-LLVKDONJSA-N 1 1 447.517 1.928 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000020664921 563025046 /nfs/dbraw/zinc/02/50/46/563025046.db2.gz GPCMOMQDJZUNRI-UHFFFAOYSA-N 1 1 435.521 1.756 3 0 IDAFMO COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000025963362 563027632 /nfs/dbraw/zinc/02/76/32/563027632.db2.gz LSWGVLAKCJCDNW-YDFGWWAZSA-N 1 1 427.461 1.163 1 0 IDAFMO CC1=C(C)C[C@H]2[C@@H](C1)C(=O)N(CCCC[NH+]1CCN(c3ncccn3)CC1)S2(=O)=O ZINC000025978381 563027858 /nfs/dbraw/zinc/02/78/58/563027858.db2.gz XTXFMSMFKDEYJU-MOPGFXCFSA-N 1 1 433.578 1.666 1 0 IDAFMO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+]4CCOCC4)cccc3nc2-1 ZINC000026013107 563028447 /nfs/dbraw/zinc/02/84/47/563028447.db2.gz XYWBBONRIZVKHC-VWLOTQADSA-N 1 1 447.491 1.912 1 0 IDAFMO COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)C[NH3+] ZINC000027086003 563039150 /nfs/dbraw/zinc/03/91/50/563039150.db2.gz CQBSQCFYJOANFH-DYXDTQHNSA-N 1 1 441.436 1.774 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028641309 563060260 /nfs/dbraw/zinc/06/02/60/563060260.db2.gz KAULOZWEJGPKIY-UHFFFAOYSA-N 1 1 440.475 1.329 1 0 IDAFMO COC(=O)N1c2ccccc2[C@@]23CC[N@H+]4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000028970049 563071153 /nfs/dbraw/zinc/07/11/53/563071153.db2.gz GMLJERYGIGLLSG-NQBQLGQDSA-N 1 1 428.485 1.177 1 0 IDAFMO CS(=O)(=O)NCCCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O ZINC000029482472 563081216 /nfs/dbraw/zinc/08/12/16/563081216.db2.gz RRRXXVWKMMZGCW-MJGOQNOKSA-N 1 1 429.608 1.339 1 0 IDAFMO CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OCc1ccccc1 ZINC000036378343 563093560 /nfs/dbraw/zinc/09/35/60/563093560.db2.gz YKLRFTGNGAWVSH-SFHVURJKSA-N 1 1 441.532 1.779 3 0 IDAFMO COc1ccc2[nH+]ccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000038320549 563097404 /nfs/dbraw/zinc/09/74/04/563097404.db2.gz XALIIBGWFKQVCJ-UHFFFAOYSA-N 1 1 448.527 1.881 1 0 IDAFMO C[C@@H]1C[N@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000039110046 563098825 /nfs/dbraw/zinc/09/88/25/563098825.db2.gz YJFULAYRAKPBCY-DYVFJYSZSA-N 1 1 449.495 1.417 1 0 in-vivo IDAFMO C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000039110046 563098826 /nfs/dbraw/zinc/09/88/26/563098826.db2.gz YJFULAYRAKPBCY-DYVFJYSZSA-N 1 1 449.495 1.417 1 0 in-vivo IDAFMO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 ZINC000045288303 563128539 /nfs/dbraw/zinc/12/85/39/563128539.db2.gz VXWBAUGGXWTQIZ-UNMCSNQZSA-N 1 1 430.512 1.805 1 0 IDAFMO O=C(NCCCN1CCOCC1)C(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000045364232 563132915 /nfs/dbraw/zinc/13/29/15/563132915.db2.gz KUABKINKYGMUEB-UHFFFAOYSA-N 1 1 445.951 1.375 1 0 IDAFMO C[NH2+]C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061947881 563151447 /nfs/dbraw/zinc/15/14/47/563151447.db2.gz RMLWFMNHJNJKSV-RZQQEMMASA-N 1 1 447.557 1.927 3 0 IDAFMO Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc43)CC2)[nH+]1 ZINC000073142366 563169045 /nfs/dbraw/zinc/16/90/45/563169045.db2.gz YGZQGMKRWFLTBK-UHFFFAOYSA-N 1 1 446.558 1.412 1 0 IDAFMO O=C(NCc1ccc(C[NH+]2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12 ZINC000096933975 563199119 /nfs/dbraw/zinc/19/91/19/563199119.db2.gz QFULYNQGRGWSJZ-UHFFFAOYSA-N 1 1 427.530 1.025 1 0 IDAFMO CC[C@H](O)[C@@H]1[C@@H]2CC[C@H]3CC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]4[C@H](CC2)[N@H+]31 ZINC000085532466 291321549 /nfs/dbraw/zinc/32/15/49/291321549.db2.gz WCBOUPDFUVYGHU-VYRXSPHBSA-N 1 1 447.528 1.573 1 0 biogenic,in-vitro IDAFMO O=C(NCCC[N@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000002953419 562931188 /nfs/dbraw/zinc/93/11/88/562931188.db2.gz IGKKASDDYVNLHM-UHFFFAOYSA-N 1 1 434.606 1.604 3 0 IDAFMO Cc1cc(S(=O)(=O)c2ccccc2)c(N)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013489218 562989835 /nfs/dbraw/zinc/98/98/35/562989835.db2.gz BUIUXNUKSBOYIU-UHFFFAOYSA-N 1 1 441.513 1.174 1 0 IDAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NC(C)(C)CO)cn2)CC1 ZINC000013818464 563009691 /nfs/dbraw/zinc/00/96/91/563009691.db2.gz RFZNCJMEFWTQIS-UHFFFAOYSA-N 1 1 440.548 1.760 1 0 IDAFMO CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 ZINC000014947678 563015463 /nfs/dbraw/zinc/01/54/63/563015463.db2.gz VPRTVDHHTJBITP-OALUTQOASA-N 1 1 442.470 1.763 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028641485 563060254 /nfs/dbraw/zinc/06/02/54/563060254.db2.gz LJAUSMJFJVEIRT-UHFFFAOYSA-N 1 1 440.475 1.329 1 0 IDAFMO CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 ZINC000035937565 563090476 /nfs/dbraw/zinc/09/04/76/563090476.db2.gz ZTGSGGOQXOYBSA-OALUTQOASA-N 1 1 442.470 1.763 1 0 IDAFMO CCC1=C[C@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ncccn4)CC3)=N[C@@H]2S1 ZINC000040933624 563112217 /nfs/dbraw/zinc/11/22/17/563112217.db2.gz ABUGGQAKQLDEOZ-HZPDHXFCSA-N 1 1 433.607 1.777 1 0 IDAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 ZINC000058543587 563144361 /nfs/dbraw/zinc/14/43/61/563144361.db2.gz VPPJCZINKXLYCI-VXKWHMMOSA-N 1 1 435.528 1.929 1 0 IDAFMO N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC[NH+]1CCCC1 ZINC000071318413 563162028 /nfs/dbraw/zinc/16/20/28/563162028.db2.gz IZDWVFLREQYHFQ-VXKWHMMOSA-N 1 1 440.592 1.389 1 0 IDAFMO C[C@@H]1CCCC[C@H]1N(CCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603905 563193571 /nfs/dbraw/zinc/19/35/71/563193571.db2.gz PLSPMZJKVLVKBQ-WHVWYTALSA-N 1 1 442.641 1.759 1 0 IDAFMO CCO[C@H]1OC(C(=O)N2CC[NH+](C)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO ZINC000013656907 562999402 /nfs/dbraw/zinc/99/94/02/562999402.db2.gz PXROWBDJWVFJLL-BSRJHKFKSA-N 1 1 432.517 1.938 3 0 IDAFMO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC(=O)NC2CCC2)[C@H](O)[C@@H]1O ZINC000013676881 563000582 /nfs/dbraw/zinc/00/05/82/563000582.db2.gz NWLFZQVBOXOEDS-HYYMDVBZSA-N 1 1 437.500 1.818 1 0 IDAFMO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@H+]2CC[C@@H](O)C2)C1 ZINC000013832127 563011312 /nfs/dbraw/zinc/01/13/12/563011312.db2.gz LHUIHXOQXLITOP-LSDHHAIUSA-N 1 1 430.332 1.882 1 0 IDAFMO CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000013980736 563014198 /nfs/dbraw/zinc/01/41/98/563014198.db2.gz HLZPUXJHOJGNRM-FCHUYYIVSA-N 1 1 445.585 1.545 1 0 IDAFMO CC1=C(C)C[C@H]2[C@H](C1)C(=O)N(CCCC[NH+]1CCN(c3ncccn3)CC1)S2(=O)=O ZINC000025978397 563027888 /nfs/dbraw/zinc/02/78/88/563027888.db2.gz XTXFMSMFKDEYJU-OALUTQOASA-N 1 1 433.578 1.666 1 0 IDAFMO CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028568055 563058468 /nfs/dbraw/zinc/05/84/68/563058468.db2.gz XNTWBVQHBKQHRL-LEWJYISDSA-N 1 1 446.573 1.736 1 0 IDAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(-c1ccccc1F)c2=O ZINC000028640459 563060185 /nfs/dbraw/zinc/06/01/85/563060185.db2.gz JMHWZZPGKZGYKD-UHFFFAOYSA-N 1 1 426.448 1.270 1 0 IDAFMO Cc1cc(N2CC[N@H+](C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000035275905 563089805 /nfs/dbraw/zinc/08/98/05/563089805.db2.gz LIAQATNNEGXRGJ-GOSISDBHSA-N 1 1 449.515 1.526 1 0 IDAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc1OC ZINC000040639266 563105724 /nfs/dbraw/zinc/10/57/24/563105724.db2.gz LUDHLPOXGZNHFT-ZDUSSCGKSA-N 1 1 432.974 1.805 1 0 IDAFMO C[C@H]1COC(=O)[C@@H]([NH3+])CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000058575217 563144783 /nfs/dbraw/zinc/14/47/83/563144783.db2.gz VFEYLGADIZPNOZ-RTLQKPCFSA-N 1 1 431.533 1.129 1 0 IDAFMO CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[N@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000061855059 563147083 /nfs/dbraw/zinc/14/70/83/563147083.db2.gz KTNLUHAPMGPGFL-QGZVFWFLSA-N 1 1 427.592 1.576 3 0 IDAFMO COC(=O)[C@@H]1C[C@H](OC(=O)C[NH3+])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000066259702 563160559 /nfs/dbraw/zinc/16/05/59/563160559.db2.gz HTAHBFYBVSEOLD-HCKRNOBXSA-N 1 1 447.484 1.939 1 0 IDAFMO COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)C[N@@H+](Cc2[nH]c(-c3ccncn3)nc2C)C1 ZINC000071334621 563162547 /nfs/dbraw/zinc/16/25/47/563162547.db2.gz GIXSNHCNCSMFBT-RTBURBONSA-N 1 1 442.564 1.802 1 0 IDAFMO Cc1c[nH]c(=O)n(CC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O ZINC000013489995 562990046 /nfs/dbraw/zinc/99/00/46/562990046.db2.gz JSPZPGCXQNWQIL-UHFFFAOYSA-N 1 1 430.402 1.747 1 0 IDAFMO Nc1nc(N2CC[N@H+]3C[C@@H](CNc4ncccn4)CC[C@H]3C2)cc2nc(-c3ccco3)nn21 ZINC000013585877 562995148 /nfs/dbraw/zinc/99/51/48/562995148.db2.gz DSQLBFMGYPCTIQ-CVEARBPZSA-N 1 1 446.519 1.769 1 0 IDAFMO CC(C)CNC(=O)CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676877 563000555 /nfs/dbraw/zinc/00/05/55/563000555.db2.gz OXBUJGKJRVXTEC-DVHMWJAFSA-N 1 1 439.516 1.922 1 0 IDAFMO Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn21 ZINC000014947669 563015448 /nfs/dbraw/zinc/01/54/48/563015448.db2.gz UMLXKOANDOSNDX-YYWHXJBOSA-N 1 1 438.507 1.774 1 0 IDAFMO COc1cc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)nc(OC)n1 ZINC000029474871 563080796 /nfs/dbraw/zinc/08/07/96/563080796.db2.gz PTGBSMQDPBYDKC-UHFFFAOYSA-N 1 1 427.465 1.363 1 0 IDAFMO CCS(=O)(=O)NCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CC ZINC000029486710 563081376 /nfs/dbraw/zinc/08/13/76/563081376.db2.gz GJSQZJJOINQDNI-MJGOQNOKSA-N 1 1 429.608 1.339 1 0 IDAFMO O=C(NCCO)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)cc[nH+]3)s2)c1 ZINC000034840929 563088185 /nfs/dbraw/zinc/08/81/85/563088185.db2.gz NAAZQHNSHXOSSF-UHFFFAOYSA-N 1 1 426.502 1.902 1 0 IDAFMO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[N@H+]2CC[C@H](O)C2)C1 ZINC000036221132 563092153 /nfs/dbraw/zinc/09/21/53/563092153.db2.gz LHUIHXOQXLITOP-CABCVRRESA-N 1 1 430.332 1.882 1 0 IDAFMO C[N@@H+](CCOc1ccc(S(N)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040639792 563105716 /nfs/dbraw/zinc/10/57/16/563105716.db2.gz INNONSBDOJLZID-UHFFFAOYSA-N 1 1 427.548 1.259 1 0 IDAFMO CCC1=C[C@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ncccn4)CC3)=N[C@H]2S1 ZINC000040933628 563112201 /nfs/dbraw/zinc/11/22/01/563112201.db2.gz ABUGGQAKQLDEOZ-CVEARBPZSA-N 1 1 433.607 1.777 1 0 IDAFMO C[N@@H+]1CCc2c(sc3[nH]c(=O)n(CCN4CCN(c5ccc(F)cc5)CC4)c(=O)c23)C1 ZINC000049067321 563137382 /nfs/dbraw/zinc/13/73/82/563137382.db2.gz DFMOOUWEVYPLIX-UHFFFAOYSA-N 1 1 443.548 1.701 1 0 IDAFMO C[N@H+]1CCc2c(sc3[nH]c(=O)n(CCN4CCN(c5ccc(F)cc5)CC4)c(=O)c23)C1 ZINC000049067321 563137384 /nfs/dbraw/zinc/13/73/84/563137384.db2.gz DFMOOUWEVYPLIX-UHFFFAOYSA-N 1 1 443.548 1.701 1 0 IDAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccncc1)N(C)[C@H]2c1ccncc1 ZINC000058538639 563144142 /nfs/dbraw/zinc/14/41/42/563144142.db2.gz UXLOOZWAXWHJHU-HTUUBCJYSA-N 1 1 438.484 1.038 1 0 IDAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccncc1)N(C)[C@H]2c1ccncc1 ZINC000058538639 563144143 /nfs/dbraw/zinc/14/41/43/563144143.db2.gz UXLOOZWAXWHJHU-HTUUBCJYSA-N 1 1 438.484 1.038 1 0 IDAFMO C[C@H]1CCCC[C@@H]1N(CCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C 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/nfs/dbraw/zinc/99/51/74/562995174.db2.gz XSSSZWNOKWNALH-HOTGVXAUSA-N 1 1 447.503 1.736 1 0 IDAFMO Cn1cc(C[N@@H+]2CCC[C@@H]2CNc2nc3nc(-c4ccco4)nn3c(N)n2)c(Cl)n1 ZINC000013612532 562998060 /nfs/dbraw/zinc/99/80/60/562998060.db2.gz LMHUMVDYMLVHEJ-GFCCVEGCSA-N 1 1 428.888 1.825 1 0 IDAFMO Cn1cc(C[N@H+]2CCC[C@@H]2CNc2nc3nc(-c4ccco4)nn3c(N)n2)c(Cl)n1 ZINC000013612532 562998061 /nfs/dbraw/zinc/99/80/61/562998061.db2.gz LMHUMVDYMLVHEJ-GFCCVEGCSA-N 1 1 428.888 1.825 1 0 IDAFMO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC(=O)NCC2CC2)[C@H](O)[C@@H]1O ZINC000013676879 563000578 /nfs/dbraw/zinc/00/05/78/563000578.db2.gz RUFQNSVJZGBIQU-HYYMDVBZSA-N 1 1 437.500 1.676 1 0 IDAFMO CC1=C(C)C[C@@H]2[C@H](C1)C(=O)N(CCCC[NH+]1CCN(c3ncccn3)CC1)S2(=O)=O ZINC000025978389 563027898 /nfs/dbraw/zinc/02/78/98/563027898.db2.gz XTXFMSMFKDEYJU-RBUKOAKNSA-N 1 1 433.578 1.666 1 0 IDAFMO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(-c2ccc(F)cc2)c3=O)CC1 ZINC000028639947 563060059 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563015454 /nfs/dbraw/zinc/01/54/54/563015454.db2.gz MGSFVYYJMDXBCM-UFYCRDLUSA-N 1 1 438.507 1.774 1 0 IDAFMO Cc1[nH+]c(N)ccc1CC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O ZINC000027864094 563047582 /nfs/dbraw/zinc/04/75/82/563047582.db2.gz MQZDCBQJBIAPFM-IBGZPJMESA-N 1 1 430.530 1.194 1 0 IDAFMO Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000028713018 563063086 /nfs/dbraw/zinc/06/30/86/563063086.db2.gz SPCWTIBUVSFKRO-NRFANRHFSA-N 1 1 432.450 1.988 1 0 IDAFMO C[N@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273985 563089755 /nfs/dbraw/zinc/08/97/55/563089755.db2.gz GSOOHDJMKOKFNJ-QGZVFWFLSA-N 1 1 435.488 1.218 1 0 IDAFMO c1cn(-c2nsc(N(CCC[NH2+]Cc3ccc4c(c3)OCO4)Cc3nn[nH]n3)n2)cn1 ZINC000035849744 563090208 /nfs/dbraw/zinc/09/02/08/563090208.db2.gz FSCSPPININELPG-UHFFFAOYSA-N 1 1 440.493 1.152 1 0 IDAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1 ZINC000040407663 563101412 /nfs/dbraw/zinc/10/14/12/563101412.db2.gz FLGMVEBUAIPRHI-IBGZPJMESA-N 1 1 442.560 1.641 1 0 IDAFMO C[N@@H+]1CCc2c(sc3[nH]c(=O)n(CCN4CCN(c5ccccc5)CC4)c(=O)c23)C1 ZINC000049054512 563137152 /nfs/dbraw/zinc/13/71/52/563137152.db2.gz HGUJWCOLLUKLSJ-UHFFFAOYSA-N 1 1 425.558 1.561 1 0 IDAFMO C[N@H+]1CCc2c(sc3[nH]c(=O)n(CCN4CCN(c5ccccc5)CC4)c(=O)c23)C1 ZINC000049054512 563137154 /nfs/dbraw/zinc/13/71/54/563137154.db2.gz HGUJWCOLLUKLSJ-UHFFFAOYSA-N 1 1 425.558 1.561 1 0 IDAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccnc1)N(C)[C@H]2c1cccnc1 ZINC000058655335 563145992 /nfs/dbraw/zinc/14/59/92/563145992.db2.gz UVQUONDMOVVIJI-HTUUBCJYSA-N 1 1 438.484 1.038 1 0 IDAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccnc1)N(C)[C@H]2c1cccnc1 ZINC000058655335 563145993 /nfs/dbraw/zinc/14/59/93/563145993.db2.gz UVQUONDMOVVIJI-HTUUBCJYSA-N 1 1 438.484 1.038 1 0 IDAFMO C[NH+]1CCN(Cc2cc3c(nc(-c4cnc(N)nc4)nc3N3CCOCC3)s2)CC1 ZINC000073200263 563170354 /nfs/dbraw/zinc/17/03/54/563170354.db2.gz DFIFOYFVGAPUQY-UHFFFAOYSA-N 1 1 426.550 1.315 1 0 IDAFMO CN1CC[NH+](Cc2cc3c(nc(-c4cnc(N)nc4)nc3N3CCOCC3)s2)CC1 ZINC000073200263 563170355 /nfs/dbraw/zinc/17/03/55/563170355.db2.gz DFIFOYFVGAPUQY-UHFFFAOYSA-N 1 1 426.550 1.315 1 0 IDAFMO COc1ccccc1OC[C@H]1SCCN1C(=O)CSC(=O)CN1CC[NH+](C)CC1 ZINC000096902348 563197465 /nfs/dbraw/zinc/19/74/65/563197465.db2.gz OIRMEQUQNXLUTJ-LJQANCHMSA-N 1 1 439.603 1.483 1 0 IDAFMO O=C(c1ccccc1)N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926905 563198069 /nfs/dbraw/zinc/19/80/69/563198069.db2.gz KNCUAOLJTIQUNS-UEQSERJNSA-N 1 1 448.604 1.781 1 0 IDAFMO CC(C)(C)NC(=O)N(CCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926912 563198154 /nfs/dbraw/zinc/19/81/54/563198154.db2.gz GFBNIASMQRMEDU-PLACYPQZSA-N 1 1 443.629 1.449 1 0 IDAFMO Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)sc2n1 ZINC000003960217 562940084 /nfs/dbraw/zinc/94/00/84/562940084.db2.gz PNKOOWZWQWLUHD-HLLBOEOZSA-N 1 1 432.594 1.912 3 0 IDAFMO Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013493135 562990845 /nfs/dbraw/zinc/99/08/45/562990845.db2.gz OWCMVQFLPIOYNL-UHFFFAOYSA-N 1 1 443.458 1.753 1 0 IDAFMO CC(C)NC(=O)CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676875 563000548 /nfs/dbraw/zinc/00/05/48/563000548.db2.gz KAQKMKUWNWZXFU-ZYFHONAXSA-N 1 1 425.489 1.674 1 0 IDAFMO O=C1c2cscc2S(=O)(=O)N1CCCC[NH+]1CCN(c2cncc(Cl)n2)CC1 ZINC000025983127 563027999 /nfs/dbraw/zinc/02/79/99/563027999.db2.gz YLFRRDDGRRJVDK-UHFFFAOYSA-N 1 1 441.966 1.938 1 0 IDAFMO C[N@@H+](CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026272031 563030432 /nfs/dbraw/zinc/03/04/32/563030432.db2.gz FEJYIVNEBRKFED-UHFFFAOYSA-N 1 1 426.560 1.966 1 0 IDAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCSc2nnnn2C)CC1 ZINC000027981275 563048549 /nfs/dbraw/zinc/04/85/49/563048549.db2.gz WDPHEUSOYXIZCZ-UHFFFAOYSA-N 1 1 432.550 1.753 1 0 IDAFMO CCCS(=O)(=O)NCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O ZINC000029481279 563081156 /nfs/dbraw/zinc/08/11/56/563081156.db2.gz CJTLTQKZMMVFDH-MJGOQNOKSA-N 1 1 429.608 1.339 1 0 IDAFMO C[C@H]([NH3+])C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 ZINC000036411326 563095248 /nfs/dbraw/zinc/09/52/48/563095248.db2.gz GXMODHPXNUFTMJ-SMDDNHRTSA-N 1 1 441.423 1.294 1 0 IDAFMO O=C(CN1CCC[N@@H+](Cc2ccccc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084690090 563176331 /nfs/dbraw/zinc/17/63/31/563176331.db2.gz JDPMZWDKLFNDQU-UHFFFAOYSA-N 1 1 432.528 1.806 1 0 IDAFMO CNC(=[NH2+])N[C@H](CCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 ZINC000085627082 291322497 /nfs/dbraw/zinc/32/24/97/291322497.db2.gz AOMABGQZOFHSSW-GOSISDBHSA-O 1 1 444.556 1.850 1 0 biogenic,in-vitro IDAFMO C[C@@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287691 525044929 /nfs/dbraw/zinc/04/49/29/525044929.db2.gz CPXBKHIMAADPIT-FOIQADDNSA-N 1 1 444.557 1.586 1 0 IDAFMO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@H+]2CC[C@H](O)C2)C1 ZINC000000591900 562918301 /nfs/dbraw/zinc/91/83/01/562918301.db2.gz LHUIHXOQXLITOP-GJZGRUSLSA-N 1 1 430.332 1.882 1 0 IDAFMO Cn1c2ccc(C(C)(C)C(=O)N3CCNCC3)cc2nc(Cc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000012355243 562981364 /nfs/dbraw/zinc/98/13/64/562981364.db2.gz LRJDUMJCODQEQO-UHFFFAOYSA-N 1 1 446.555 1.518 1 0 IDAFMO Cc1cc(S(=O)(=O)CC2CCCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013489225 562989847 /nfs/dbraw/zinc/98/98/47/562989847.db2.gz IXWHJTMAJYJQMO-UHFFFAOYSA-N 1 1 447.561 1.305 1 0 IDAFMO O=c1cc[nH]c(=O)n1CCC[NH+]1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 ZINC000013489997 562990072 /nfs/dbraw/zinc/99/00/72/562990072.db2.gz UZNAGRGAFAEPBA-UHFFFAOYSA-N 1 1 430.402 1.829 1 0 in-vitro IDAFMO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC(=O)N(C)C2CC2)[C@H](O)[C@@H]1O ZINC000013676912 563000526 /nfs/dbraw/zinc/00/05/26/563000526.db2.gz YUIWRIASIZVRMT-HYYMDVBZSA-N 1 1 437.500 1.770 1 0 IDAFMO CC[C@@]1(OC(=O)C[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2cc4c(cc2nc1-3)OCO4 ZINC000013832888 563011551 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442.545 1.657 1 0 IDAFMO O=C1c2cscc2S(=O)(=O)N1CCCC[NH+]1CCN(c2ccc(Cl)nn2)CC1 ZINC000025983474 563028085 /nfs/dbraw/zinc/02/80/85/563028085.db2.gz YZXCHMRXLGKGFF-UHFFFAOYSA-N 1 1 441.966 1.938 1 0 IDAFMO COC(S)N=NC[C@H]1CN(c2ccc(OCC[NH+]3CCSCC3)c(F)c2)C(=O)O1 ZINC000027411740 563041868 /nfs/dbraw/zinc/04/18/68/563041868.db2.gz ZICWZRRVABTMCM-AWEZNQCLSA-N 1 1 444.554 1.604 1 0 IDAFMO C[N@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000028604301 563059747 /nfs/dbraw/zinc/05/97/47/563059747.db2.gz GSOOHDJMKOKFNJ-KRWDZBQOSA-N 1 1 435.488 1.218 1 0 IDAFMO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(-c2cccc(F)c2)c3=O)CC1 ZINC000028639944 563060085 /nfs/dbraw/zinc/06/00/85/563060085.db2.gz ALLIDGGOEDKOOQ-UHFFFAOYSA-N 1 1 439.491 1.185 1 0 IDAFMO O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CC[NH+](CCc2ccccc2)CC1 ZINC000028705204 563062021 /nfs/dbraw/zinc/06/20/21/563062021.db2.gz RIFIGYHDVBCEIK-UHFFFAOYSA-N 1 1 438.553 1.900 1 0 IDAFMO COc1ccc(S(=O)(=O)NCCCCCC(=O)NCCC[NH+]2CCOCC2)cc1 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