smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1C ZINC000000638204 551506667 /nfs/dbraw/zinc/50/66/67/551506667.db2.gz FFJAFWSFKOSHNK-UHFFFAOYSA-N -2 3 511.419 4.368 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1OC ZINC000000658930 551514605 /nfs/dbraw/zinc/51/46/05/551514605.db2.gz PIMINPLWCVWTGG-UHFFFAOYSA-N -2 3 516.519 4.324 50 0 KIAAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(CC)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000000666591 551517474 /nfs/dbraw/zinc/51/74/74/551517474.db2.gz ZRCOGZDXPHRBTI-NTEUORMPSA-N -2 3 510.182 4.340 50 0 KIAAHL COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000000996978 551594810 /nfs/dbraw/zinc/59/48/10/551594810.db2.gz DVENEPNQGVCFTA-RGEXLXHISA-N -2 3 540.985 4.037 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Br)c3)cc2)c(OC)c1 ZINC000001096330 551607997 /nfs/dbraw/zinc/60/79/97/551607997.db2.gz AAJSAOSURLKSIC-UHFFFAOYSA-N -2 3 557.444 4.077 50 0 KIAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000001138253 551616589 /nfs/dbraw/zinc/61/65/89/551616589.db2.gz MZAOTJMCFKBSDZ-UHFFFAOYSA-N -2 3 524.418 4.009 50 0 KIAAHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Br)c3)cc2)c1 ZINC000001140081 551616880 /nfs/dbraw/zinc/61/68/80/551616880.db2.gz ZEAXKNKAODAKTI-UHFFFAOYSA-N -2 3 557.444 4.077 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1Br ZINC000001147269 551618790 /nfs/dbraw/zinc/61/87/90/551618790.db2.gz NTWSGAKUNPXUQA-UHFFFAOYSA-N -2 3 515.382 4.198 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)cc1 ZINC000001148387 551618834 /nfs/dbraw/zinc/61/88/34/551618834.db2.gz RLZSCNAABUUMEE-UHFFFAOYSA-N -2 3 503.421 4.121 50 0 KIAAHL O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000001150728 551619088 /nfs/dbraw/zinc/61/90/88/551619088.db2.gz UROZHJFFKBQSPO-UHFFFAOYSA-N -2 3 514.503 4.078 50 0 KIAAHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000001151128 551618996 /nfs/dbraw/zinc/61/89/96/551618996.db2.gz DRXQGCQRILHEEO-UHFFFAOYSA-N -2 3 511.419 4.368 50 0 KIAAHL COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000001276397 551635888 /nfs/dbraw/zinc/63/58/88/551635888.db2.gz YJAORXRYIKPBMF-XPNTWCBSSA-N -2 3 553.365 4.216 50 0 KIAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000001650005 551687937 /nfs/dbraw/zinc/68/79/37/551687937.db2.gz IPJFEUBKUYTZIL-QHCPKHFHSA-N -2 3 585.992 4.211 50 0 KIAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)ccc2-3)cc1 ZINC000001901021 551731143 /nfs/dbraw/zinc/73/11/43/551731143.db2.gz SPZZISWPGBTCPH-UHFFFAOYSA-N -4 3 564.597 4.256 50 0 KIAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002031332 551737120 /nfs/dbraw/zinc/73/71/20/551737120.db2.gz MLWYLRKKJKFCAU-UHFFFAOYSA-N -4 3 566.613 4.275 50 0 KIAAHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)n1 ZINC000002050624 551738574 /nfs/dbraw/zinc/73/85/74/551738574.db2.gz DLZADEWATNWXGT-UHFFFAOYSA-N -2 3 527.491 4.289 50 0 KIAAHL O=S(=O)([N-]CCC[N-]S(=O)(=O)c1cc(Cl)sc1Cl)c1cc(Cl)sc1Cl ZINC000002142126 551774987 /nfs/dbraw/zinc/77/49/87/551774987.db2.gz WRCWDHOWUCIVSI-UHFFFAOYSA-N -2 3 504.291 4.070 50 0 KIAAHL [O-]c1ccc(Br)cc1C1OCC2(CO1)COC(c1cc(Br)ccc1[O-])OC2 ZINC000002297715 552089862 /nfs/dbraw/zinc/08/98/62/552089862.db2.gz YZHXNVRZFZPYTI-UHFFFAOYSA-N -2 3 502.155 4.400 50 0 KIAAHL O=C(CSc1nnc([N-]c2ccccc2F)s1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002656946 552149358 /nfs/dbraw/zinc/14/93/58/552149358.db2.gz QSSBPKWCNVDVJW-UHFFFAOYSA-N -2 3 522.634 4.409 50 0 KIAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002952678 552229907 /nfs/dbraw/zinc/22/99/07/552229907.db2.gz BAFDWYZNMJSUCL-UHFFFAOYSA-N -3 3 568.585 4.477 50 0 KIAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002952678 552229904 /nfs/dbraw/zinc/22/99/04/552229904.db2.gz BAFDWYZNMJSUCL-UHFFFAOYSA-N -4 3 568.585 4.477 50 0 KIAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3c([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)cccc23)cc1 ZINC000002974343 552246728 /nfs/dbraw/zinc/24/67/28/552246728.db2.gz HPDOWDYPEXZQRA-UHFFFAOYSA-N -2 3 552.634 4.358 50 0 KIAAHL O=S(=O)([N-]c1ccccc1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000003012157 552259136 /nfs/dbraw/zinc/25/91/36/552259136.db2.gz DYFMETANWUIWPK-UHFFFAOYSA-N -2 3 528.633 4.121 50 0 KIAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003103219 552288528 /nfs/dbraw/zinc/28/85/28/552288528.db2.gz OSWQQXZXYWDKEV-QHCPKHFHSA-N -2 3 585.992 4.211 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)[N-]c4ccc(OC)cc4)c3)c2)cc1 ZINC000003142977 1064286228 /nfs/dbraw/zinc/28/62/28/1064286228.db2.gz QEBSCSUITIZYDS-UHFFFAOYSA-N -2 3 588.685 4.138 50 0 KIAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000003185182 552301414 /nfs/dbraw/zinc/30/14/14/552301414.db2.gz LPCMXJLUJHFSKG-UHFFFAOYSA-N -3 3 568.585 4.477 50 0 KIAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000003185182 552301411 /nfs/dbraw/zinc/30/14/11/552301411.db2.gz LPCMXJLUJHFSKG-UHFFFAOYSA-N -4 3 568.585 4.477 50 0 KIAAHL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccccc4F)c3)cc2)c1C ZINC000003215534 552307006 /nfs/dbraw/zinc/30/70/06/552307006.db2.gz JJGXWRLGRGVHRC-UHFFFAOYSA-N -2 3 544.586 4.284 50 0 KIAAHL O=S(=O)([N-]c1ccccc1)c1cc(S(=O)(=O)[N-]c2ccccc2)cc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000003267664 552330313 /nfs/dbraw/zinc/33/03/13/552330313.db2.gz MYOFWGBIMSLFOE-UHFFFAOYSA-N -3 3 543.648 4.089 50 0 KIAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1 ZINC000003526043 552390966 /nfs/dbraw/zinc/39/09/66/552390966.db2.gz NQLLKKXMOAPKOE-UHFFFAOYSA-N -2 3 549.399 4.068 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(O)c2cc(S(=O)(=O)[N-]c4ccc(OC)cc4)ccc2-3)cc1 ZINC000003635861 552399094 /nfs/dbraw/zinc/39/90/94/552399094.db2.gz MIMWLYZNVFSZBD-UHFFFAOYSA-N -2 3 552.630 4.368 50 0 KIAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003991790 552424883 /nfs/dbraw/zinc/42/48/83/552424883.db2.gz OSWQQXZXYWDKEV-HSZRJFAPSA-N -2 3 585.992 4.211 50 0 KIAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003991794 552425214 /nfs/dbraw/zinc/42/52/14/552425214.db2.gz IPJFEUBKUYTZIL-HSZRJFAPSA-N -2 3 585.992 4.211 50 0 KIAAHL COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(SC)c4)cc3c2[O-])cc1OC ZINC000004647404 552470830 /nfs/dbraw/zinc/47/08/30/552470830.db2.gz QQQIELRDWSFDPK-UHFFFAOYSA-N -2 3 553.662 4.041 50 0 KIAAHL COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(SC)c4)cc3c2=O)cc1OC ZINC000004647404 552470829 /nfs/dbraw/zinc/47/08/29/552470829.db2.gz QQQIELRDWSFDPK-UHFFFAOYSA-N -2 3 553.662 4.041 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccc(Cl)cc4)c([O-])c3c2)cc1 ZINC000004647472 552470859 /nfs/dbraw/zinc/47/08/59/552470859.db2.gz KRNOQASMYCBYPR-UHFFFAOYSA-N -2 3 511.987 4.311 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c3c2)cc1 ZINC000004647472 552470857 /nfs/dbraw/zinc/47/08/57/552470857.db2.gz KRNOQASMYCBYPR-UHFFFAOYSA-N -2 3 511.987 4.311 50 0 KIAAHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(NC(C)=O)cc4)ccc2-3)cc1 ZINC000005344948 552497717 /nfs/dbraw/zinc/49/77/17/552497717.db2.gz FCSQZHBBBQTPBA-UHFFFAOYSA-N -2 3 604.666 4.416 50 0 KIAAHL COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C(=O)OC)cc4)ccc2-3)cc1 ZINC000005345008 552497636 /nfs/dbraw/zinc/49/76/36/552497636.db2.gz PLUYABCXZLHNLQ-UHFFFAOYSA-N -2 3 592.651 4.433 50 0 KIAAHL CCCCOC(=O)NC([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000005729394 561697767 /nfs/dbraw/zinc/69/77/67/561697767.db2.gz DZMSWCNJNHVUKE-UHFFFAOYSA-N -2 3 545.462 4.045 50 0 KIAAHL O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc([O-])cc2O[C@@H]1c1ccc(O)cc1 ZINC000005838160 560203374 /nfs/dbraw/zinc/20/33/74/560203374.db2.gz RNQBLQALVMHBKH-JXALSKIBSA-N -2 3 542.496 4.486 50 0 biogenic,in-vitro KIAAHL CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)[n-]c(=O)c2c1C ZINC000006153001 552551761 /nfs/dbraw/zinc/55/17/61/552551761.db2.gz XDLMBPRJRBZDSK-CQSZACIVSA-N -2 3 559.597 4.328 50 0 KIAAHL CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)[n-]c(=O)c2c1C ZINC000006153003 552551688 /nfs/dbraw/zinc/55/16/88/552551688.db2.gz XDLMBPRJRBZDSK-AWEZNQCLSA-N -2 3 559.597 4.328 50 0 KIAAHL O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181414 552561631 /nfs/dbraw/zinc/56/16/31/552561631.db2.gz IDZHKAXRHSJGSP-UHFFFAOYSA-N -2 3 545.495 4.006 50 0 KIAAHL O=C(NCc1ccc2c(c1)OCO2)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181414 552561630 /nfs/dbraw/zinc/56/16/30/552561630.db2.gz IDZHKAXRHSJGSP-UHFFFAOYSA-N -2 3 545.495 4.006 50 0 KIAAHL COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])cc1OC ZINC000006181416 552561703 /nfs/dbraw/zinc/56/17/03/552561703.db2.gz UDSMFDYZIMIJIG-UHFFFAOYSA-N -2 3 575.565 4.337 50 0 KIAAHL COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)cc1OC ZINC000006181416 552561701 /nfs/dbraw/zinc/56/17/01/552561701.db2.gz UDSMFDYZIMIJIG-UHFFFAOYSA-N -2 3 575.565 4.337 50 0 KIAAHL O=C(NCCc1ccccc1)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181419 552562349 /nfs/dbraw/zinc/56/23/49/552562349.db2.gz WWKJBWBWEKBWIQ-UHFFFAOYSA-N -2 3 515.513 4.320 50 0 KIAAHL O=C(NCCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181419 552562347 /nfs/dbraw/zinc/56/23/47/552562347.db2.gz WWKJBWBWEKBWIQ-UHFFFAOYSA-N -2 3 515.513 4.320 50 0 KIAAHL COc1ccccc1N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2[O-])CC1 ZINC000006181470 552562335 /nfs/dbraw/zinc/56/23/35/552562335.db2.gz KWDGNUGQWSOAAD-UHFFFAOYSA-N -2 3 560.676 4.423 50 0 KIAAHL COc1ccccc1N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2=O)CC1 ZINC000006181470 552562333 /nfs/dbraw/zinc/56/23/33/552562333.db2.gz KWDGNUGQWSOAAD-UHFFFAOYSA-N -2 3 560.676 4.423 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4cccc(C)c4)c([O-])c3c2)cc1 ZINC000006181518 552562171 /nfs/dbraw/zinc/56/21/71/552562171.db2.gz CBOLIRDPSZKXIB-UHFFFAOYSA-N -2 3 505.596 4.009 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4cccc(C)c4)c(=O)c3c2)cc1 ZINC000006181518 552562168 /nfs/dbraw/zinc/56/21/68/552562168.db2.gz CBOLIRDPSZKXIB-UHFFFAOYSA-N -2 3 505.596 4.009 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4Cl)c([O-])c3c2)cc1 ZINC000006181521 552562128 /nfs/dbraw/zinc/56/21/28/552562128.db2.gz AVNFPKWYONWJLS-UHFFFAOYSA-N -2 3 511.987 4.311 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2)cc1 ZINC000006181521 552562126 /nfs/dbraw/zinc/56/21/26/552562126.db2.gz AVNFPKWYONWJLS-UHFFFAOYSA-N -2 3 511.987 4.311 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(C)cc4)c([O-])c3c2)cc1 ZINC000006181523 552562543 /nfs/dbraw/zinc/56/25/43/552562543.db2.gz CFOFMGAFBPCEAN-UHFFFAOYSA-N -2 3 505.596 4.009 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(C)cc4)c(=O)c3c2)cc1 ZINC000006181523 552562541 /nfs/dbraw/zinc/56/25/41/552562541.db2.gz CFOFMGAFBPCEAN-UHFFFAOYSA-N -2 3 505.596 4.009 50 0 KIAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(I)c(OC(C)C)c(I)c1 ZINC000008400806 553005766 /nfs/dbraw/zinc/00/57/66/553005766.db2.gz OGLTXDGJEHGSFZ-UHFFFAOYSA-N -2 3 594.191 4.337 50 0 KIAAHL Nc1[nH]c(=S)[n-]c(=O)c1C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1c(N)[nH]c(=S)[n-]c1=O ZINC000008453247 553065835 /nfs/dbraw/zinc/06/58/35/553065835.db2.gz XWBUFDRJESCIBF-UHFFFAOYSA-N -2 3 551.057 4.029 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)cc1 ZINC000008686945 553116113 /nfs/dbraw/zinc/11/61/13/553116113.db2.gz PDGDPHSOGCPBQP-UHFFFAOYSA-N -2 3 559.666 4.019 50 0 KIAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(C)cc4)c([O-])c3c2)c1 ZINC000008813756 553151129 /nfs/dbraw/zinc/15/11/29/553151129.db2.gz FZMLTKLGJLHTPV-UHFFFAOYSA-N -2 3 507.637 4.332 50 0 KIAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(C)cc4)c(=O)c3c2)c1 ZINC000008813756 553151125 /nfs/dbraw/zinc/15/11/25/553151125.db2.gz FZMLTKLGJLHTPV-UHFFFAOYSA-N -2 3 507.637 4.332 50 0 KIAAHL CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2c1[O-] ZINC000008813786 553151020 /nfs/dbraw/zinc/15/10/20/553151020.db2.gz BIVGXYVZCIUIKB-UHFFFAOYSA-N -2 3 517.673 4.381 50 0 KIAAHL CCCCSCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2c1=O ZINC000008813786 553151019 /nfs/dbraw/zinc/15/10/19/553151019.db2.gz BIVGXYVZCIUIKB-UHFFFAOYSA-N -2 3 517.673 4.381 50 0 KIAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1cccc(Br)c1 ZINC000009012191 553199919 /nfs/dbraw/zinc/19/99/19/553199919.db2.gz AMQUBVKPHACYEK-UHFFFAOYSA-N -2 3 513.348 4.331 50 0 KIAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Br)cc1 ZINC000009667255 553293519 /nfs/dbraw/zinc/29/35/19/553293519.db2.gz CEOJNPIWVFRETD-UHFFFAOYSA-N -2 3 513.348 4.331 50 0 KIAAHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000012564434 553396265 /nfs/dbraw/zinc/39/62/65/553396265.db2.gz PEEOOJNRWSYGQJ-UHFFFAOYSA-N -3 3 500.476 4.005 50 0 KIAAHL CCOc1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])cc1 ZINC000012623157 553404090 /nfs/dbraw/zinc/40/40/90/553404090.db2.gz LYBIRNJFFGKPRH-UHFFFAOYSA-N -2 3 506.005 4.372 50 0 KIAAHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000016248564 553557718 /nfs/dbraw/zinc/55/77/18/553557718.db2.gz HUWNYZAKFREHFC-UHFFFAOYSA-N -2 3 513.519 4.130 50 0 KIAAHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000016426484 553563237 /nfs/dbraw/zinc/56/32/37/553563237.db2.gz PEKUEKYVOFCPSX-UHFFFAOYSA-N -2 3 513.519 4.130 50 0 KIAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000017414126 553595747 /nfs/dbraw/zinc/59/57/47/553595747.db2.gz GFDDYGFCLKMVJN-UHFFFAOYSA-N -4 3 552.586 4.352 50 0 KIAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(Cl)cc1)[C@@H]([N-]S(C)(=O)=O)C(=O)c1ccccc1 ZINC000018198599 553609694 /nfs/dbraw/zinc/60/96/94/553609694.db2.gz FYTXGKDUMFOLSR-BJKOFHAPSA-N -2 3 510.015 4.472 50 0 KIAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(Cl)cc1)[C@@H]([N-]S(C)(=O)=O)C(=O)c1ccccc1 ZINC000018198601 553609685 /nfs/dbraw/zinc/60/96/85/553609685.db2.gz FYTXGKDUMFOLSR-DNQXCXABSA-N -2 3 510.015 4.472 50 0 KIAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(Cl)cc1)[C@H]([N-]S(C)(=O)=O)C(=O)c1ccccc1 ZINC000018198603 553609669 /nfs/dbraw/zinc/60/96/69/553609669.db2.gz FYTXGKDUMFOLSR-ZEQRLZLVSA-N -2 3 510.015 4.472 50 0 KIAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(Cl)cc1)[C@H]([N-]S(C)(=O)=O)C(=O)c1ccccc1 ZINC000018198605 553609715 /nfs/dbraw/zinc/60/97/15/553609715.db2.gz FYTXGKDUMFOLSR-RPWUZVMVSA-N -2 3 510.015 4.472 50 0 KIAAHL Cc1c(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000020573445 553674897 /nfs/dbraw/zinc/67/48/97/553674897.db2.gz XYPGMQJNFJOQEY-UHFFFAOYSA-N -2 3 520.532 4.267 50 0 KIAAHL O=C(c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])N1CCN(c2ccccc2F)CC1 ZINC000029749752 553852855 /nfs/dbraw/zinc/85/28/55/553852855.db2.gz BMKHDKSURMNTFC-UHFFFAOYSA-N -2 3 574.556 4.449 50 0 KIAAHL O=C(c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)N1CCN(c2ccccc2F)CC1 ZINC000029749752 553852852 /nfs/dbraw/zinc/85/28/52/553852852.db2.gz BMKHDKSURMNTFC-UHFFFAOYSA-N -2 3 574.556 4.449 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1Br ZINC000032111872 553863621 /nfs/dbraw/zinc/86/36/21/553863621.db2.gz WJQDNZFXPAKJFN-UHFFFAOYSA-N -2 3 511.419 4.368 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1Br ZINC000032111881 553863549 /nfs/dbraw/zinc/86/35/49/553863549.db2.gz JVAMCOGHHNQQDE-UHFFFAOYSA-N -2 3 511.419 4.368 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985151 553885471 /nfs/dbraw/zinc/88/54/71/553885471.db2.gz DVTZGMYXRSVNHK-UHFFFAOYSA-N -2 3 518.595 4.069 50 0 KIAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000032985216 553885929 /nfs/dbraw/zinc/88/59/29/553885929.db2.gz LATFDRHUJPXZDI-UHFFFAOYSA-N -2 3 517.611 4.072 50 0 KIAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000032985222 553885921 /nfs/dbraw/zinc/88/59/21/553885921.db2.gz RTFPONYDCQDLKN-UHFFFAOYSA-N -2 3 517.611 4.072 50 0 KIAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(CC(C)C)cc4)ccc3n2)CC1 ZINC000032985233 553885945 /nfs/dbraw/zinc/88/59/45/553885945.db2.gz PTSKOBNQQXDTNM-UHFFFAOYSA-N -2 3 510.660 4.464 50 0 KIAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985236 553885966 /nfs/dbraw/zinc/88/59/66/553885966.db2.gz HQPOTGXALIOMCJ-UHFFFAOYSA-N -2 3 517.611 4.018 50 0 KIAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(Cl)c4C)ccc3n2)CC1 ZINC000032985280 553886206 /nfs/dbraw/zinc/88/62/06/553886206.db2.gz COGUNBWZHBKDIP-UHFFFAOYSA-N -2 3 503.024 4.228 50 0 KIAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc3n2)CC1 ZINC000032985284 553886342 /nfs/dbraw/zinc/88/63/42/553886342.db2.gz GJYNRQRCHPESMA-UHFFFAOYSA-N -2 3 509.415 4.183 50 0 KIAAHL COc1ccccc1N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])CC1 ZINC000033357326 553947864 /nfs/dbraw/zinc/94/78/64/553947864.db2.gz KGKHMVALLDGWRB-UHFFFAOYSA-N -2 3 586.592 4.319 50 0 KIAAHL COc1ccccc1N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)CC1 ZINC000033357326 553947861 /nfs/dbraw/zinc/94/78/61/553947861.db2.gz KGKHMVALLDGWRB-UHFFFAOYSA-N -2 3 586.592 4.319 50 0 KIAAHL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)c1 ZINC000039948256 554281731 /nfs/dbraw/zinc/28/17/31/554281731.db2.gz ZNBQSZHMVLIPAF-UHFFFAOYSA-N -3 3 501.369 4.293 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1I ZINC000059620842 554414232 /nfs/dbraw/zinc/41/42/32/554414232.db2.gz MKOBJLSKRJLXOE-UHFFFAOYSA-N -2 3 562.382 4.041 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1I ZINC000059626587 554414903 /nfs/dbraw/zinc/41/49/03/554414903.db2.gz QHBOFRXRXAVKSC-UHFFFAOYSA-N -2 3 588.445 4.218 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1I ZINC000059630816 554416357 /nfs/dbraw/zinc/41/63/57/554416357.db2.gz NXNWYYKXDRWAIO-UHFFFAOYSA-N -2 3 558.419 4.210 50 0 KIAAHL O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc([O-])cc2O[C@@H]1c1ccc(O)cc1 ZINC000070454025 560048788 /nfs/dbraw/zinc/04/87/88/560048788.db2.gz RNQBLQALVMHBKH-QUKNIHFLSA-N -2 3 542.496 4.486 50 0 biogenic,in-vitro KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)cc1 ZINC000096022006 553718830 /nfs/dbraw/zinc/71/88/30/553718830.db2.gz DRBLANZJXUYOSG-UHFFFAOYSA-N -2 3 553.662 4.287 50 0 KIAAHL COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113714 553724333 /nfs/dbraw/zinc/72/43/33/553724333.db2.gz ODOHFZITOOYSRE-NRFANRHFSA-N -2 3 509.514 4.437 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113715 553724277 /nfs/dbraw/zinc/72/42/77/553724277.db2.gz ODOHFZITOOYSRE-OAQYLSRUSA-N -2 3 509.514 4.437 50 0 biogenic KIAAHL COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096113794 553724606 /nfs/dbraw/zinc/72/46/06/553724606.db2.gz GEZBXBRXWZJSAV-OAQYLSRUSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COc1ccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096113795 553724649 /nfs/dbraw/zinc/72/46/49/553724649.db2.gz GEZBXBRXWZJSAV-NRFANRHFSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113874 553724678 /nfs/dbraw/zinc/72/46/78/553724678.db2.gz LRQSXLWQSNRYDP-GOSISDBHSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113875 553724766 /nfs/dbraw/zinc/72/47/66/553724766.db2.gz LRQSXLWQSNRYDP-SFHVURJKSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096114137 553724725 /nfs/dbraw/zinc/72/47/25/553724725.db2.gz TXKZUJIIUCKVPK-QFIPXVFZSA-N -2 3 514.578 4.176 50 0 biogenic KIAAHL COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096114138 553724697 /nfs/dbraw/zinc/72/46/97/553724697.db2.gz TXKZUJIIUCKVPK-JOCHJYFZSA-N -2 3 514.578 4.176 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114841 553725393 /nfs/dbraw/zinc/72/53/93/553725393.db2.gz XYRHTCWHXBACSC-LJQANCHMSA-N -2 3 504.491 4.346 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114842 553725350 /nfs/dbraw/zinc/72/53/50/553725350.db2.gz XYRHTCWHXBACSC-IBGZPJMESA-N -2 3 504.491 4.346 50 0 biogenic KIAAHL COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115026 553725434 /nfs/dbraw/zinc/72/54/34/553725434.db2.gz IYRCNKFUWQOEEJ-QGZVFWFLSA-N -3 3 520.490 4.038 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115027 553725337 /nfs/dbraw/zinc/72/53/37/553725337.db2.gz IYRCNKFUWQOEEJ-KRWDZBQOSA-N -3 3 520.490 4.038 50 0 biogenic KIAAHL COc1cccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c1 ZINC000096115269 553725737 /nfs/dbraw/zinc/72/57/37/553725737.db2.gz HVEFAKNWZPEETO-OAQYLSRUSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COc1cccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c1 ZINC000096115270 553725685 /nfs/dbraw/zinc/72/56/85/553725685.db2.gz HVEFAKNWZPEETO-NRFANRHFSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115421 553725641 /nfs/dbraw/zinc/72/56/41/553725641.db2.gz GVQDTBNYKXXACH-GOSISDBHSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115422 553725831 /nfs/dbraw/zinc/72/58/31/553725831.db2.gz GVQDTBNYKXXACH-SFHVURJKSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115462 553726040 /nfs/dbraw/zinc/72/60/40/553726040.db2.gz KFIIWTIWPPKOTE-IBGZPJMESA-N -2 3 509.514 4.437 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115463 553726082 /nfs/dbraw/zinc/72/60/82/553726082.db2.gz KFIIWTIWPPKOTE-LJQANCHMSA-N -2 3 509.514 4.437 50 0 biogenic KIAAHL COc1cccc([C@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c1 ZINC000096115821 553726579 /nfs/dbraw/zinc/72/65/79/553726579.db2.gz CRFWVDMERVFMSJ-QFIPXVFZSA-N -2 3 514.578 4.176 50 0 biogenic KIAAHL COc1cccc([C@@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c1 ZINC000096115822 553726531 /nfs/dbraw/zinc/72/65/31/553726531.db2.gz CRFWVDMERVFMSJ-JOCHJYFZSA-N -2 3 514.578 4.176 50 0 biogenic KIAAHL COc1ccccc1[C@@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115905 553726620 /nfs/dbraw/zinc/72/66/20/553726620.db2.gz YAAMONMMJYMTPY-HXUWFJFHSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COc1ccccc1[C@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115906 553726548 /nfs/dbraw/zinc/72/65/48/553726548.db2.gz YAAMONMMJYMTPY-FQEVSTJZSA-N -2 3 501.535 4.261 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096116319 553726823 /nfs/dbraw/zinc/72/68/23/553726823.db2.gz XQTFHFNXUDYLEY-QGZVFWFLSA-N -2 3 504.491 4.346 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096116320 553726915 /nfs/dbraw/zinc/72/69/15/553726915.db2.gz XQTFHFNXUDYLEY-KRWDZBQOSA-N -2 3 504.491 4.346 50 0 biogenic KIAAHL COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096221083 553730181 /nfs/dbraw/zinc/73/01/81/553730181.db2.gz IIZLSQXQKVJCSP-HXUWFJFHSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096221084 553730202 /nfs/dbraw/zinc/73/02/02/553730202.db2.gz IIZLSQXQKVJCSP-FQEVSTJZSA-N -2 3 513.502 4.416 50 0 biogenic KIAAHL COC(=O)COc1cccc([C@H](CC(=O)OC)c2c([O-])ccc3c(=O)c(-c4ccc([O-])cc4)coc32)c1 ZINC000096222773 553731306 /nfs/dbraw/zinc/73/13/06/553731306.db2.gz MQOMDSVZYHMZQG-NRFANRHFSA-N -2 3 504.491 4.118 50 0 biogenic KIAAHL COC(=O)COc1cccc([C@@H](CC(=O)OC)c2c([O-])ccc3c(=O)c(-c4ccc([O-])cc4)coc32)c1 ZINC000096222774 553731309 /nfs/dbraw/zinc/73/13/09/553731309.db2.gz MQOMDSVZYHMZQG-OAQYLSRUSA-N -2 3 504.491 4.118 50 0 biogenic KIAAHL O=C(C[C@@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000097971857 553963169 /nfs/dbraw/zinc/96/31/69/553963169.db2.gz DDTUFZHDQOEJRB-FQEVSTJZSA-N -2 3 539.540 4.358 50 0 biogenic KIAAHL O=C(C[C@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000097971858 553963227 /nfs/dbraw/zinc/96/32/27/553963227.db2.gz DDTUFZHDQOEJRB-HXUWFJFHSA-N -2 3 539.540 4.358 50 0 biogenic KIAAHL O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000097971865 553963491 /nfs/dbraw/zinc/96/34/91/553963491.db2.gz GQDMTPLAYRIEGP-FQEVSTJZSA-N -2 3 538.556 4.094 50 0 biogenic KIAAHL O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000097971866 553963670 /nfs/dbraw/zinc/96/36/70/553963670.db2.gz GQDMTPLAYRIEGP-HXUWFJFHSA-N -2 3 538.556 4.094 50 0 biogenic KIAAHL COc1ccc2occ([C@H](CC(=O)N3CCN(C)CC3)c3c(=O)cc([O-])c4c([O-])cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000097971876 553963470 /nfs/dbraw/zinc/96/34/70/553963470.db2.gz SWGLUUYCLNQDOW-NRFANRHFSA-N -2 3 582.609 4.282 50 0 biogenic KIAAHL COc1ccc2occ([C@@H](CC(=O)N3CCN(C)CC3)c3c(=O)cc([O-])c4c([O-])cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000097971877 553963659 /nfs/dbraw/zinc/96/36/59/553963659.db2.gz SWGLUUYCLNQDOW-OAQYLSRUSA-N -2 3 582.609 4.282 50 0 biogenic KIAAHL COc1ccc2cc([C@@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)n(C)c2c1 ZINC000097971878 553963600 /nfs/dbraw/zinc/96/36/00/553963600.db2.gz ZEXOMRXRGRSZIN-HSZRJFAPSA-N -2 3 595.652 4.028 50 0 biogenic KIAAHL COc1ccc2cc([C@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)n(C)c2c1 ZINC000097971879 553963690 /nfs/dbraw/zinc/96/36/90/553963690.db2.gz ZEXOMRXRGRSZIN-QHCPKHFHSA-N -2 3 595.652 4.028 50 0 biogenic KIAAHL COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000097971923 553964256 /nfs/dbraw/zinc/96/42/56/553964256.db2.gz NTOCPCBHXKQVCP-HXUWFJFHSA-N -2 3 531.561 4.269 50 0 biogenic KIAAHL COc1ccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000097971924 553964227 /nfs/dbraw/zinc/96/42/27/553964227.db2.gz NTOCPCBHXKQVCP-FQEVSTJZSA-N -2 3 531.561 4.269 50 0 biogenic KIAAHL COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000097972008 553965008 /nfs/dbraw/zinc/96/50/08/553965008.db2.gz QXRGAIQOMLDDSL-OAQYLSRUSA-N -2 3 568.582 4.102 50 0 biogenic KIAAHL COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000097972009 553965066 /nfs/dbraw/zinc/96/50/66/553965066.db2.gz QXRGAIQOMLDDSL-NRFANRHFSA-N -2 3 568.582 4.102 50 0 biogenic KIAAHL CN1CCN(C(=O)C[C@@H](c2coc3ccccc3c2=O)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972016 553965131 /nfs/dbraw/zinc/96/51/31/553965131.db2.gz GVKVFNRGSAVGGW-NRFANRHFSA-N -2 3 552.583 4.274 50 0 biogenic KIAAHL CN1CCN(C(=O)C[C@H](c2coc3ccccc3c2=O)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972017 553964998 /nfs/dbraw/zinc/96/49/98/553964998.db2.gz GVKVFNRGSAVGGW-OAQYLSRUSA-N -2 3 552.583 4.274 50 0 biogenic KIAAHL COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000097972018 553965077 /nfs/dbraw/zinc/96/50/77/553965077.db2.gz YKFYDLIKNHHPHF-HXUWFJFHSA-N -2 3 561.587 4.278 50 0 biogenic KIAAHL COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000097972019 553964953 /nfs/dbraw/zinc/96/49/53/553964953.db2.gz YKFYDLIKNHHPHF-FQEVSTJZSA-N -2 3 561.587 4.278 50 0 biogenic KIAAHL COc1ccc2cc([C@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000097972072 553965671 /nfs/dbraw/zinc/96/56/71/553965671.db2.gz PNILSKUDGIDLIX-QFIPXVFZSA-N -2 3 581.625 4.017 50 0 biogenic KIAAHL COc1ccc2cc([C@@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000097972073 553965728 /nfs/dbraw/zinc/96/57/28/553965728.db2.gz PNILSKUDGIDLIX-JOCHJYFZSA-N -2 3 581.625 4.017 50 0 biogenic KIAAHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2)cc1 ZINC000097977090 553974058 /nfs/dbraw/zinc/97/40/58/553974058.db2.gz TYMDJYFOHGNHNR-UHFFFAOYSA-N -4 3 552.586 4.352 50 0 KIAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)c(C(=O)[O-])c(C)n3S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000097977249 553975202 /nfs/dbraw/zinc/97/52/02/553975202.db2.gz UWFFKOGIOAQAHS-UHFFFAOYSA-N -2 3 558.634 4.483 50 0 KIAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)cc1 ZINC000097981269 553992549 /nfs/dbraw/zinc/99/25/49/553992549.db2.gz DKMPEMHTCFGISU-UHFFFAOYSA-N -2 3 524.418 4.009 50 0 KIAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000097981280 553992587 /nfs/dbraw/zinc/99/25/87/553992587.db2.gz OOFLOAONOFJZNW-UHFFFAOYSA-N -3 3 525.402 4.057 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)ccc2C)cc1Br ZINC000097981282 553992635 /nfs/dbraw/zinc/99/26/35/553992635.db2.gz HSBGBRJUWDBLTF-UHFFFAOYSA-N -3 3 569.455 4.456 50 0 KIAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(I)cc3)c2)cc1 ZINC000097981289 553992676 /nfs/dbraw/zinc/99/26/76/553992676.db2.gz SSUOXZIYLBLZSA-UHFFFAOYSA-N -2 3 528.393 4.201 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000097982903 554006047 /nfs/dbraw/zinc/00/60/47/554006047.db2.gz YCWFEHXYCLKGMO-UHFFFAOYSA-N -3 3 571.608 4.394 50 0 KIAAHL COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000097982903 554006045 /nfs/dbraw/zinc/00/60/45/554006045.db2.gz YCWFEHXYCLKGMO-UHFFFAOYSA-N -2 3 571.608 4.394 50 0 KIAAHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)S(=O)(=O)c2cc([N-]S(=O)(=O)c4ccc(N5CCCC5=O)cc4)ccc2C3)cc1 ZINC000098005842 554059231 /nfs/dbraw/zinc/05/92/31/554059231.db2.gz IEMRQMAXHWABLG-UHFFFAOYSA-N -2 3 706.824 4.279 50 0 KIAAHL COc1cc(Cc2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc(N3CCC(=O)C3)cc2)c([N-]S(=O)(=O)c2ccc(N3CCC(=O)C3)cc2)cc1OC ZINC000098007156 554063157 /nfs/dbraw/zinc/06/31/57/554063157.db2.gz WJJCGWSNLSAJOP-UHFFFAOYSA-N -2 3 764.879 4.472 50 0 KIAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000098023013 554119999 /nfs/dbraw/zinc/11/99/99/554119999.db2.gz VPHNEIXQXJWWSF-HXUWFJFHSA-N -2 3 562.979 4.261 50 0 KIAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000098023016 554120006 /nfs/dbraw/zinc/12/00/06/554120006.db2.gz VPHNEIXQXJWWSF-FQEVSTJZSA-N -2 3 562.979 4.261 50 0 KIAAHL CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(CCC)cc(=O)[n-]2)n1 ZINC000098045639 554132986 /nfs/dbraw/zinc/13/29/86/554132986.db2.gz NOFIFLGSPQQRCK-UHFFFAOYSA-N -2 3 528.660 4.044 50 0 KIAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000100229620 554255076 /nfs/dbraw/zinc/25/50/76/554255076.db2.gz SVOHQIWBWJEKIE-HXUWFJFHSA-N -2 3 562.979 4.261 50 0 KIAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000100229623 554255068 /nfs/dbraw/zinc/25/50/68/554255068.db2.gz SVOHQIWBWJEKIE-FQEVSTJZSA-N -2 3 562.979 4.261 50 0 KIAAHL COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000100640439 554435774 /nfs/dbraw/zinc/43/57/74/554435774.db2.gz BWHDGVUWUUWUGF-UHFFFAOYSA-N -2 3 539.591 4.024 50 0 KIAAHL O=S(=O)([N-]c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc(F)c(F)c1 ZINC000100981088 554547775 /nfs/dbraw/zinc/54/77/75/554547775.db2.gz PQSNVOCFEZPDKY-UHFFFAOYSA-N -2 3 544.001 4.056 50 0 KIAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000100981116 554547788 /nfs/dbraw/zinc/54/77/88/554547788.db2.gz CUTOBISIYIYKJL-UHFFFAOYSA-N -2 3 539.429 4.130 50 0 KIAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN([C@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101628374 554811448 /nfs/dbraw/zinc/81/14/48/554811448.db2.gz HKLPOMJZTUBZLN-LJQANCHMSA-N -2 3 538.670 4.493 50 0 KIAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN([C@@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101628377 554811434 /nfs/dbraw/zinc/81/14/34/554811434.db2.gz HKLPOMJZTUBZLN-IBGZPJMESA-N -2 3 538.670 4.493 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(OCC)c(OCC)c4)c([O-])c3c2)cc1 ZINC000101630187 554811693 /nfs/dbraw/zinc/81/16/93/554811693.db2.gz YYUKAMONXBIDMA-UHFFFAOYSA-N -2 3 579.675 4.498 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(OCC)c(OCC)c4)c(=O)c3c2)cc1 ZINC000101630187 554811691 /nfs/dbraw/zinc/81/16/91/554811691.db2.gz YYUKAMONXBIDMA-UHFFFAOYSA-N -2 3 579.675 4.498 50 0 KIAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314078 554910207 /nfs/dbraw/zinc/91/02/07/554910207.db2.gz PUYJHYMMBJRKTC-UHFFFAOYSA-N -2 3 531.638 4.381 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314109 554910193 /nfs/dbraw/zinc/91/01/93/554910193.db2.gz JXXCGCCHMFGZBJ-UHFFFAOYSA-N -2 3 536.585 4.208 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5OC)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314113 554910264 /nfs/dbraw/zinc/91/02/64/554910264.db2.gz AYXARWIIZSUYFX-UHFFFAOYSA-N -2 3 548.621 4.078 50 0 KIAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314121 554910575 /nfs/dbraw/zinc/91/05/75/554910575.db2.gz WMEFSOOADPMALO-UHFFFAOYSA-N -2 3 536.585 4.208 50 0 KIAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1 ZINC000102314153 554910618 /nfs/dbraw/zinc/91/06/18/554910618.db2.gz IAARWTLQNDWPPK-UHFFFAOYSA-N -2 3 533.448 4.028 50 0 KIAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)s4)ccc3n2)CC1 ZINC000102314339 554910626 /nfs/dbraw/zinc/91/06/26/554910626.db2.gz YOHLROZODNSUDD-UHFFFAOYSA-N -2 3 539.477 4.090 50 0 KIAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314660 554911138 /nfs/dbraw/zinc/91/11/38/554911138.db2.gz XSHKPFFUVPLANV-UHFFFAOYSA-N -2 3 532.622 4.459 50 0 KIAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314759 554911112 /nfs/dbraw/zinc/91/11/12/554911112.db2.gz ZHVAOECAKMKDOT-UHFFFAOYSA-N -2 3 531.638 4.381 50 0 KIAAHL COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102553582 554963092 /nfs/dbraw/zinc/96/30/92/554963092.db2.gz YJAORXRYIKPBMF-XJUOHMSHSA-N -2 3 553.365 4.216 50 0 KIAAHL CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000102736583 555026201 /nfs/dbraw/zinc/02/62/01/555026201.db2.gz WACUPPVBWRDISX-KYPHJKQUSA-N -2 3 532.549 4.242 50 0 KIAAHL CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000102736587 555026188 /nfs/dbraw/zinc/02/61/88/555026188.db2.gz WACUPPVBWRDISX-RMTZWNOUSA-N -2 3 532.549 4.242 50 0 KIAAHL O=C([O-])c1ccc(CSc2nnc([N-]C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)s2)cc1 ZINC000102837306 555080278 /nfs/dbraw/zinc/08/02/78/555080278.db2.gz NBXYBSNJYXRYBH-UHFFFAOYSA-N -2 3 536.632 4.095 50 0 KIAAHL CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c1 ZINC000102939662 555168341 /nfs/dbraw/zinc/16/83/41/555168341.db2.gz RQYQJQQEXAWLMM-UHFFFAOYSA-N -2 3 571.599 4.495 50 0 KIAAHL CCOc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2Cl)cc1 ZINC000102972875 555182887 /nfs/dbraw/zinc/18/28/87/555182887.db2.gz NNLORZQSGLVLAN-UHFFFAOYSA-N -2 3 524.020 4.299 50 0 KIAAHL COc1ccc(NC(=O)C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000102994138 555194264 /nfs/dbraw/zinc/19/42/64/555194264.db2.gz JGZYYANUCCXCLX-UHFFFAOYSA-N -2 3 577.990 4.085 50 0 KIAAHL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccccc4F)c3)cc2)nc(C)n1 ZINC000103002196 555201716 /nfs/dbraw/zinc/20/17/16/555201716.db2.gz HOMCWBPPBOCIJF-UHFFFAOYSA-N -2 3 555.613 4.086 50 0 KIAAHL COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000105795836 571408675 /nfs/dbraw/zinc/40/86/75/571408675.db2.gz YJAORXRYIKPBMF-MQSCRBSSSA-N -2 3 553.365 4.216 50 0 KIAAHL CN1CCN(C(=O)C[C@H](c2cc3ccccc3[nH]c2=O)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000108447584 571423746 /nfs/dbraw/zinc/42/37/46/571423746.db2.gz IIJUXCHFDCTCAH-OAQYLSRUSA-N -2 3 551.599 4.009 50 0 biogenic KIAAHL CN1CCN(C(=O)C[C@@H](c2cc3ccccc3[nH]c2=O)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000108447586 571423793 /nfs/dbraw/zinc/42/37/93/571423793.db2.gz IIJUXCHFDCTCAH-NRFANRHFSA-N -2 3 551.599 4.009 50 0 biogenic KIAAHL COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000108450618 571425312 /nfs/dbraw/zinc/42/53/12/571425312.db2.gz RYVQUCPUCSYNBC-QFIPXVFZSA-N -2 3 581.625 4.017 50 0 biogenic KIAAHL COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCN(C)CC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000108450620 571425262 /nfs/dbraw/zinc/42/52/62/571425262.db2.gz RYVQUCPUCSYNBC-JOCHJYFZSA-N -2 3 581.625 4.017 50 0 biogenic KIAAHL COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000139913838 571454307 /nfs/dbraw/zinc/45/43/07/571454307.db2.gz WGJNDOILBGUNKJ-QKDODKLFSA-N -2 3 570.671 4.355 50 0 KIAAHL COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000139914143 571454339 /nfs/dbraw/zinc/45/43/39/571454339.db2.gz WGJNDOILBGUNKJ-GMQQYTKMSA-N -2 3 570.671 4.355 50 0 KIAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])s3)[C@H](c3ccccc3)C2)cc1 ZINC000140099207 571455022 /nfs/dbraw/zinc/45/50/22/571455022.db2.gz VVPASQWKJPBLEQ-GSDHBNRESA-N -2 3 556.644 4.047 50 0 KIAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])s3)[C@@H](c3ccccc3)C2)cc1 ZINC000140099352 571454982 /nfs/dbraw/zinc/45/49/82/571454982.db2.gz VVPASQWKJPBLEQ-NXCFDTQHSA-N -2 3 556.644 4.047 50 0 KIAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCOCC1 ZINC000150452040 571503155 /nfs/dbraw/zinc/50/31/55/571503155.db2.gz DXIMEAOOMCKGNC-MHZLTWQESA-N -3 3 685.828 4.405 50 0 KIAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCOCC1 ZINC000150452048 571503175 /nfs/dbraw/zinc/50/31/75/571503175.db2.gz DXIMEAOOMCKGNC-HHHXNRCGSA-N -3 3 685.828 4.405 50 0 KIAAHL COc1cc(NC(=O)COC(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)cc([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc(OC)c1 ZINC000150481566 571512807 /nfs/dbraw/zinc/51/28/07/571512807.db2.gz KFIHQLLDPIHCHG-UHFFFAOYSA-N -2 3 661.661 4.379 50 0 KIAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])s3)[C@@H](c3ccccc3)C2)cc1 ZINC000226588141 572139188 /nfs/dbraw/zinc/13/91/88/572139188.db2.gz VVPASQWKJPBLEQ-CYXNTTPDSA-N -2 3 556.644 4.047 50 0 KIAAHL COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000227022586 572147435 /nfs/dbraw/zinc/14/74/35/572147435.db2.gz YJAORXRYIKPBMF-QZNHQXDQSA-N -2 3 553.365 4.216 50 0 KIAAHL CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000229997603 572177857 /nfs/dbraw/zinc/17/78/57/572177857.db2.gz WACUPPVBWRDISX-BFLUCZKCSA-N -2 3 532.549 4.242 50 0 KIAAHL CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000245328654 572235137 /nfs/dbraw/zinc/23/51/37/572235137.db2.gz WACUPPVBWRDISX-DGWZTRNLSA-N -2 3 532.549 4.242 50 0 KIAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])s3)[C@H](c3ccccc3)C2)cc1 ZINC000252445524 572261093 /nfs/dbraw/zinc/26/10/93/572261093.db2.gz VVPASQWKJPBLEQ-ZNZIZOMTSA-N -2 3 556.644 4.047 50 0 KIAAHL COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000252445525 572261153 /nfs/dbraw/zinc/26/11/53/572261153.db2.gz WGJNDOILBGUNKJ-KWXIBIRDSA-N -2 3 570.671 4.355 50 0 KIAAHL COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000252445526 572261142 /nfs/dbraw/zinc/26/11/42/572261142.db2.gz WGJNDOILBGUNKJ-PVHODMMVSA-N -2 3 570.671 4.355 50 0 KIAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCCC[C@H]3C(=O)[O-])s2)cc1 ZINC000252497149 572261741 /nfs/dbraw/zinc/26/17/41/572261741.db2.gz PZZVWXVSZDISCD-CCDWMCETSA-N -2 3 548.665 4.263 50 0 KIAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCCC[C@@H]3C(=O)[O-])s2)cc1 ZINC000252497150 572261731 /nfs/dbraw/zinc/26/17/31/572261731.db2.gz PZZVWXVSZDISCD-DSITVLBTSA-N -2 3 548.665 4.263 50 0 KIAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCCC[C@@H]3C(=O)[O-])s2)cc1 ZINC000252497151 572261716 /nfs/dbraw/zinc/26/17/16/572261716.db2.gz PZZVWXVSZDISCD-DSNGMDLFSA-N -2 3 548.665 4.263 50 0 KIAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCCC[C@H]3C(=O)[O-])s2)cc1 ZINC000252497152 572261729 /nfs/dbraw/zinc/26/17/29/572261729.db2.gz PZZVWXVSZDISCD-SDHOMARFSA-N -2 3 548.665 4.263 50 0 KIAAHL COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000252639031 572272123 /nfs/dbraw/zinc/27/21/23/572272123.db2.gz YHMOEJALYMQVMI-UHFFFAOYSA-N -2 3 517.462 4.335 50 0 KIAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(=O)oc12 ZINC000253387697 572282648 /nfs/dbraw/zinc/28/26/48/572282648.db2.gz ZERQHRUJEVSVLF-SKPFHBQLSA-N -2 3 569.054 4.046 50 0 KIAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(=O)oc12 ZINC000253387699 572282633 /nfs/dbraw/zinc/28/26/33/572282633.db2.gz ZERQHRUJEVSVLF-YOSAUDMPSA-N -2 3 569.054 4.046 50 0 KIAAHL CCOC(=O)c1c(C)n(Cc2n[n-]c(=S)n2CC)c2ccc(OCc3n[n-]c(=S)n3CC)cc21 ZINC000253599108 572300698 /nfs/dbraw/zinc/30/06/98/572300698.db2.gz KZCIQIMTVPRKJS-UHFFFAOYSA-N -2 3 501.638 4.302 50 0 KIAAHL COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c([O-])c([C@@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000263586032 572121519 /nfs/dbraw/zinc/12/15/19/572121519.db2.gz PCJKVSQARBSGDH-JMQGSBJISA-N -2 3 523.538 4.041 50 0 KIAAHL COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c([O-])c([C@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000263586033 572121699 /nfs/dbraw/zinc/12/16/99/572121699.db2.gz PCJKVSQARBSGDH-KWMCUTETSA-N -2 3 523.538 4.041 50 0 KIAAHL COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c([O-])c([C@@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000263586034 572121396 /nfs/dbraw/zinc/12/13/96/572121396.db2.gz PCJKVSQARBSGDH-WRHNGFHOSA-N -2 3 523.538 4.041 50 0 KIAAHL COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c([O-])c([C@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000263586035 572121673 /nfs/dbraw/zinc/12/16/73/572121673.db2.gz PCJKVSQARBSGDH-XDBZFTIUSA-N -2 3 523.538 4.041 50 0 KIAAHL Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2c([O-])[n-]c(=O)sc2=O)=Nc2ccccc2N1 ZINC000390834977 572156333 /nfs/dbraw/zinc/15/63/33/572156333.db2.gz ZEAQTPSNTSBMDE-NRFANRHFSA-N -2 3 525.594 4.075 50 0 KIAAHL Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2c([O-])[n-]c(=O)sc2=O)=Nc2ccccc2N1 ZINC000390834978 572156508 /nfs/dbraw/zinc/15/65/08/572156508.db2.gz ZEAQTPSNTSBMDE-OAQYLSRUSA-N -2 3 525.594 4.075 50 0 KIAAHL