smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)cc1 ZINC000000716858 557068361 /nfs/dbraw/zinc/06/83/61/557068361.db2.gz YZXUALRIOJRHRR-UHFFFAOYSA-N -2 3 423.402 2.724 50 0 HFAAHL O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)Nc1ncccc1[O-] ZINC000022265146 558475176 /nfs/dbraw/zinc/47/51/76/558475176.db2.gz QEEGQKOACWNWNL-UHFFFAOYSA-N -2 3 401.419 2.908 50 0 HFAAHL COc1ccc(-c2n[n-]c(NC(=O)Cc3c(C)c4ccc([O-])cc4oc3=O)n2)cc1 ZINC000013629834 558552022 /nfs/dbraw/zinc/55/20/22/558552022.db2.gz FBRDABOXOGJNSF-UHFFFAOYSA-N -2 3 406.398 2.782 50 0 HFAAHL COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(C(C)C)c1[O-])N(C)CC3)OCO2 ZINC000020757129 568641545 /nfs/dbraw/zinc/64/15/45/568641545.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N -2 3 405.476 2.507 50 0 biogenic HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)c(C)c1 ZINC000058009210 568875089 /nfs/dbraw/zinc/87/50/89/568875089.db2.gz QNFDRYZJWOZDEK-UHFFFAOYSA-N -2 3 417.531 2.863 50 0 HFAAHL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC)CC2)cc1 ZINC000058009404 568875295 /nfs/dbraw/zinc/87/52/95/568875295.db2.gz KQVSVHFUBIQKHD-UHFFFAOYSA-N -2 3 417.531 2.890 50 0 HFAAHL CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036357156 569148827 /nfs/dbraw/zinc/14/88/27/569148827.db2.gz GBJRXMIVLUYICG-OAQYLSRUSA-N -2 3 407.470 2.761 50 0 HFAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036365121 569152136 /nfs/dbraw/zinc/15/21/36/569152136.db2.gz XTFBQUPGIPLFDG-FQEVSTJZSA-N -2 3 411.433 2.964 50 0 HFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036364965 569152574 /nfs/dbraw/zinc/15/25/74/569152574.db2.gz MYTNWAQCFUBBLH-OAQYLSRUSA-N -2 3 411.433 2.813 50 0 HFAAHL COc1ccc(OC)c(-n2c([O-])c([C@H]3NCCc4ccccc43)c(=O)[n-]c2=S)c1 ZINC000020149999 558340522 /nfs/dbraw/zinc/34/05/22/558340522.db2.gz QUDLWXXLAFHFHT-SFHVURJKSA-N -2 3 411.483 2.853 50 0 HFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005217567 560543962 /nfs/dbraw/zinc/54/39/62/560543962.db2.gz HJLSPDPFMNFHQY-AEFFLSMTSA-N -2 3 411.845 2.864 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000058009365 560808739 /nfs/dbraw/zinc/80/87/39/560808739.db2.gz PAIAXCGKNXEBML-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)c(C)c1 ZINC000058009237 568875167 /nfs/dbraw/zinc/87/51/67/568875167.db2.gz SVCIURCGINLNOA-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)c1 ZINC000064580539 569068581 /nfs/dbraw/zinc/06/85/81/569068581.db2.gz ZENBURLFFBQFAZ-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2C(=O)[O-])cc1 ZINC000013317503 569410656 /nfs/dbraw/zinc/41/06/56/569410656.db2.gz PSPTWKUACWIXMN-UHFFFAOYSA-N -2 3 404.488 2.975 50 0 HFAAHL Cc1cc(Oc2cnccn2)ccc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000032932323 525386214 /nfs/dbraw/zinc/38/62/14/525386214.db2.gz KHAKQBPGWATVDA-UHFFFAOYSA-N -2 3 415.427 2.842 50 0 HFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(I)cc1 ZINC000004756277 557594224 /nfs/dbraw/zinc/59/42/24/557594224.db2.gz MMZAYRBFBSTFQE-UHFFFAOYSA-N -2 3 410.215 2.946 50 0 HFAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-][N-]C(=O)c2ccc3ccccc3n2)c1Cl ZINC000089587166 558858247 /nfs/dbraw/zinc/85/82/47/558858247.db2.gz KTJMGPSNCHIYTE-UHFFFAOYSA-N -3 3 419.846 2.518 50 0 HFAAHL O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000101173455 560787973 /nfs/dbraw/zinc/78/79/73/560787973.db2.gz GRVZWKXSBIASOU-HUUCEWRRSA-N -2 3 418.236 2.554 50 0 HFAAHL CCOc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(=O)CC)cc1 ZINC000101765753 560799466 /nfs/dbraw/zinc/79/94/66/560799466.db2.gz MMBSSICXWQLTCX-AWEZNQCLSA-N -2 3 402.476 2.635 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000058009387 568875338 /nfs/dbraw/zinc/87/53/38/568875338.db2.gz PDOJPVQLURVHOC-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461923 569063171 /nfs/dbraw/zinc/06/31/71/569063171.db2.gz HCSAZWXXIHQBLK-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580589 569068590 /nfs/dbraw/zinc/06/85/90/569068590.db2.gz IBZLWGSTXFGMQQ-UHFFFAOYSA-N -2 3 417.531 2.890 50 0 HFAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360874 569151957 /nfs/dbraw/zinc/15/19/57/569151957.db2.gz VIWQTIQRWYGCRG-OAQYLSRUSA-N -2 3 407.470 2.820 50 0 HFAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036365426 569152212 /nfs/dbraw/zinc/15/22/12/569152212.db2.gz XGFOZQIHXZTUJJ-NRFANRHFSA-N -2 3 407.470 2.820 50 0 HFAAHL CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)cc2O1 ZINC000252695013 569320278 /nfs/dbraw/zinc/32/02/78/569320278.db2.gz TTZOCWWUKXKDJB-JOCQHMNTSA-N -2 3 405.447 2.522 50 0 biogenic HFAAHL O=C([O-])c1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCSCC2)cc1 ZINC000096118455 568698130 /nfs/dbraw/zinc/69/81/30/568698130.db2.gz XDYZIDWHSGJJEQ-OAHLLOKOSA-N -2 3 405.501 2.717 50 0 HFAAHL O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3F)cc2)C1 ZINC000032083075 526316711 /nfs/dbraw/zinc/31/67/11/526316711.db2.gz OUEXACLSNCISAG-JTQLQIEISA-N -2 3 412.826 2.717 50 0 HFAAHL Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)nc(C)n1 ZINC000000670860 557049081 /nfs/dbraw/zinc/04/90/81/557049081.db2.gz NHKUNSBRECVWET-UHFFFAOYSA-N -2 3 418.500 2.695 50 0 HFAAHL CC(C)[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1Br)C(=O)[O-] ZINC000011635151 558264792 /nfs/dbraw/zinc/26/47/92/558264792.db2.gz NXZLJVZDYMZCMG-SNVBAGLBSA-N -2 3 415.103 2.599 50 0 HFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1I ZINC000019812128 558287124 /nfs/dbraw/zinc/28/71/24/558287124.db2.gz HEURHFAQQMVPOT-UHFFFAOYSA-N -2 3 410.215 2.946 50 0 HFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000033253979 558922235 /nfs/dbraw/zinc/92/22/35/558922235.db2.gz IFZBMBSIIKXZLU-UHFFFAOYSA-N -2 3 405.520 2.882 50 0 HFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1ccccc1I ZINC000100875087 560761532 /nfs/dbraw/zinc/76/15/32/560761532.db2.gz HXQQFQMDFPILRO-UONOGXRCSA-N -2 3 418.194 2.789 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101096765 560785560 /nfs/dbraw/zinc/78/55/60/560785560.db2.gz RJJYGIJYNCRJQU-WMZOPIPTSA-N -2 3 411.845 2.864 50 0 HFAAHL CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)[O-] ZINC000035397481 569034979 /nfs/dbraw/zinc/03/49/79/569034979.db2.gz ISOUJSMXTVZIMP-UHFFFAOYSA-N -2 3 420.535 2.585 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2ccsc2)C1 ZINC000069375063 571224898 /nfs/dbraw/zinc/22/48/98/571224898.db2.gz XHPGPQXQMFPOGD-MRXNPFEDSA-N -2 3 421.500 2.662 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129987 559154664 /nfs/dbraw/zinc/15/46/64/559154664.db2.gz BNFAIQBZXQFKSK-GDBMZVCRSA-N -2 3 418.236 2.901 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101495205 560796365 /nfs/dbraw/zinc/79/63/65/560796365.db2.gz HMTOQRZNEFQBIE-GFCCVEGCSA-N -2 3 404.492 2.867 50 0 HFAAHL CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cc(-c3ccc(C)s3)[n-]n2)C1=O ZINC000012544717 568849866 /nfs/dbraw/zinc/84/98/66/568849866.db2.gz ACFRCMHFFWENPY-FQEVSTJZSA-N -2 3 409.471 2.949 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(C)c2)CC1 ZINC000058009416 568875451 /nfs/dbraw/zinc/87/54/51/568875451.db2.gz NSUTWTVEZBFZFG-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461900 569063089 /nfs/dbraw/zinc/06/30/89/569063089.db2.gz LXGWCTZMWPNEEZ-UHFFFAOYSA-N -2 3 423.922 2.981 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000064580594 569068593 /nfs/dbraw/zinc/06/85/93/569068593.db2.gz NYOATDHWMXEIJS-UHFFFAOYSA-N -2 3 421.494 2.775 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000064580583 569068600 /nfs/dbraw/zinc/06/86/00/569068600.db2.gz UFWAUMXRUVTZDH-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL C[C@]1(c2ccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)NC(=O)[N-]C1=O ZINC000040081893 571156264 /nfs/dbraw/zinc/15/62/64/571156264.db2.gz PUPIBMLVYGPDBU-MRXNPFEDSA-N -2 3 414.270 2.849 50 0 HFAAHL O=C([O-])[C@H](Cc1ccc(F)cc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000004718037 557586311 /nfs/dbraw/zinc/58/63/11/557586311.db2.gz HDRZNYYYMJROAJ-JTQLQIEISA-N -2 3 408.270 2.624 50 0 HFAAHL Cc1nn(C)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000017092263 558820625 /nfs/dbraw/zinc/82/06/25/558820625.db2.gz PHNKPZZVIWDSNN-UHFFFAOYSA-N -2 3 420.516 2.639 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000100740337 559261091 /nfs/dbraw/zinc/26/10/91/559261091.db2.gz QAYQGXRPYWXCPN-WMZOPIPTSA-N -2 3 411.845 2.946 50 0 HFAAHL O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000018062322 560774436 /nfs/dbraw/zinc/77/44/36/560774436.db2.gz GRVZWKXSBIASOU-CABCVRRESA-N -2 3 418.236 2.554 50 0 HFAAHL CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[O-])cc2)s1 ZINC000001792721 569053216 /nfs/dbraw/zinc/05/32/16/569053216.db2.gz DHHVEFUIDVNKNB-UHFFFAOYSA-N -2 3 404.473 2.859 50 0 HFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000064991761 569149184 /nfs/dbraw/zinc/14/91/84/569149184.db2.gz IZUCXHCAQGUMJX-UHFFFAOYSA-N -2 3 406.464 2.549 50 0 HFAAHL COc1ccc(C2=NN(c3nc(C(=O)[O-])cs3)[C@@]([O-])(C(F)(F)F)C2)c(OC)c1 ZINC000008753834 571112691 /nfs/dbraw/zinc/11/26/91/571112691.db2.gz AADHNFIRCRYOGZ-HNNXBMFYSA-N -2 3 417.365 2.724 50 0 HFAAHL CCOC(=O)C1=C([N-]S(=O)(=O)c2c(C)noc2C)[N-]c2ccccc2N=C1CC ZINC000013073669 558511910 /nfs/dbraw/zinc/51/19/10/558511910.db2.gz OEJOKWULWJDDHE-UHFFFAOYSA-N -2 3 418.475 2.953 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155916 560787129 /nfs/dbraw/zinc/78/71/29/560787129.db2.gz DISLAVVAWGEEJL-WMZOPIPTSA-N -2 3 411.845 2.864 50 0 HFAAHL CCOc1ccccc1[C@@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=NN1C(=O)CC ZINC000101495273 560796384 /nfs/dbraw/zinc/79/63/84/560796384.db2.gz FZTFRAHSPGEXSF-ZDUSSCGKSA-N -2 3 402.476 2.635 50 0 HFAAHL Cc1cccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2[N-]S(C)(=O)=O)c1 ZINC000024896219 568480185 /nfs/dbraw/zinc/48/01/85/568480185.db2.gz IHYYBGAJFGKFKF-UHFFFAOYSA-N -2 3 417.516 2.926 50 0 HFAAHL CCc1ccc(S(=O)(=O)[N-]c2cnc(N(CC)CCN(C)C)c(C(=O)[O-])c2)cc1 ZINC000035397476 569034912 /nfs/dbraw/zinc/03/49/12/569034912.db2.gz NUYWBQSJMYDWAC-UHFFFAOYSA-N -2 3 420.535 2.531 50 0 HFAAHL O=C([O-])[C@H](NC(=O)Cc1ccccc1)[C@H](O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252639022 569061040 /nfs/dbraw/zinc/06/10/40/569061040.db2.gz YHIUHAZYYVUUBO-DHIUTWEWSA-N -2 3 418.449 2.988 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000064580578 569068538 /nfs/dbraw/zinc/06/85/38/569068538.db2.gz ZJQGKNHNDNSDSK-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000064580599 569068565 /nfs/dbraw/zinc/06/85/65/569068565.db2.gz JNNSXVJVAVOTTD-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036358310 569149704 /nfs/dbraw/zinc/14/97/04/569149704.db2.gz WOFDHKDGNUKPQN-OAQYLSRUSA-N -2 3 407.470 2.761 50 0 HFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCSCC2)c2ccc(Br)cc21 ZINC000036366881 569152769 /nfs/dbraw/zinc/15/27/69/569152769.db2.gz LCORVMPQPIQRRQ-OAHLLOKOSA-N -2 3 413.293 2.663 50 0 HFAAHL Cc1c([O-])ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc(=O)oc12 ZINC000008917809 571153477 /nfs/dbraw/zinc/15/34/77/571153477.db2.gz FYQLFISRIOIOBY-SFHVURJKSA-N -2 3 420.421 2.643 50 0 biogenic HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2cccs2)C1 ZINC000009060537 571217273 /nfs/dbraw/zinc/21/72/73/571217273.db2.gz WXPDQSKXMQGKFC-OAHLLOKOSA-N -2 3 421.500 2.662 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000058009383 568875404 /nfs/dbraw/zinc/87/54/04/568875404.db2.gz VXYHHCDXAWJIQL-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2C(=O)[O-])c1 ZINC000064461931 569063146 /nfs/dbraw/zinc/06/31/46/569063146.db2.gz DTGZDZJFKZFIHJ-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC)CCN(C)C)cc1 ZINC000064843923 569107741 /nfs/dbraw/zinc/10/77/41/569107741.db2.gz BHLVLGQMHCMCJD-UHFFFAOYSA-N -2 3 420.535 2.531 50 0 HFAAHL COc1ccccc1N1CCN([C@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036353930 569147900 /nfs/dbraw/zinc/14/79/00/569147900.db2.gz QMRACDLNERCSDB-NRFANRHFSA-N -2 3 423.469 2.833 50 0 HFAAHL C[C@@]1(c2ccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)NC(=O)[N-]C1=O ZINC000040081891 571156225 /nfs/dbraw/zinc/15/62/25/571156225.db2.gz PUPIBMLVYGPDBU-INIZCTEOSA-N -2 3 414.270 2.849 50 0 HFAAHL CC[C@H](C)n1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S ZINC000001322742 568680535 /nfs/dbraw/zinc/68/05/35/568680535.db2.gz MWTJQNDRKHIUGV-BONVTDFDSA-N -2 3 419.503 2.523 50 0 biogenic HFAAHL COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036357476 569148941 /nfs/dbraw/zinc/14/89/41/569148941.db2.gz DMGDLSWUXSVAOS-OAQYLSRUSA-N -2 3 423.469 2.833 50 0 HFAAHL COc1ccccc1N1CCN([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036357475 569148962 /nfs/dbraw/zinc/14/89/62/569148962.db2.gz DMGDLSWUXSVAOS-NRFANRHFSA-N -2 3 423.469 2.833 50 0 HFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000064991745 569149065 /nfs/dbraw/zinc/14/90/65/569149065.db2.gz OXWBYBYEUQIVSQ-UHFFFAOYSA-N -2 3 410.427 2.547 50 0 HFAAHL COc1cccc(N2CCN([C@H](C(=O)[O-])c3cn(C)c4cc(C(=O)[O-])ccc34)CC2)c1 ZINC000036360804 569151965 /nfs/dbraw/zinc/15/19/65/569151965.db2.gz AZEBGISFRGHEPZ-NRFANRHFSA-N -2 3 423.469 2.833 50 0 HFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCSCC2)c2ccc(Br)cc21 ZINC000036366880 569152772 /nfs/dbraw/zinc/15/27/72/569152772.db2.gz LCORVMPQPIQRRQ-HNNXBMFYSA-N -2 3 413.293 2.663 50 0 HFAAHL CC[C@@H](C)[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c([O-])c1)C(=O)[O-] ZINC000002116266 569284638 /nfs/dbraw/zinc/28/46/38/569284638.db2.gz NBPAZRIZCCYYMY-SZNDQCEHSA-N -2 3 415.442 2.648 50 0 biogenic HFAAHL CCn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cn1 ZINC000001051974 557160321 /nfs/dbraw/zinc/16/03/21/557160321.db2.gz MKIIKRAULASGKC-UHFFFAOYSA-N -2 3 406.489 2.505 50 0 HFAAHL O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000101173453 560787961 /nfs/dbraw/zinc/78/79/61/560787961.db2.gz GRVZWKXSBIASOU-LSDHHAIUSA-N -2 3 418.236 2.554 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2C)CC1 ZINC000058009410 568875357 /nfs/dbraw/zinc/87/53/57/568875357.db2.gz QIWIVDUADHPYAF-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2C(=O)[O-])CC1 ZINC000064580584 569068516 /nfs/dbraw/zinc/06/85/16/569068516.db2.gz PHUZYVGVPNIDGL-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1C ZINC000064580545 569068556 /nfs/dbraw/zinc/06/85/56/569068556.db2.gz AJVQBDALOCFLIU-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036357155 569148830 /nfs/dbraw/zinc/14/88/30/569148830.db2.gz GBJRXMIVLUYICG-NRFANRHFSA-N -2 3 407.470 2.761 50 0 HFAAHL COc1cccc(N2CCN([C@@H](C(=O)[O-])c3cn(C)c4cc(C(=O)[O-])ccc34)CC2)c1 ZINC000036360805 569151977 /nfs/dbraw/zinc/15/19/77/569151977.db2.gz AZEBGISFRGHEPZ-OAQYLSRUSA-N -2 3 423.469 2.833 50 0 HFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036364963 569152582 /nfs/dbraw/zinc/15/25/82/569152582.db2.gz MYTNWAQCFUBBLH-NRFANRHFSA-N -2 3 411.433 2.813 50 0 HFAAHL Cc1c([O-])ccc2c(CC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)cc(=O)oc12 ZINC000002100615 569281376 /nfs/dbraw/zinc/28/13/76/569281376.db2.gz DGAGDTLLKNNZJG-UHFFFAOYSA-N -2 3 421.449 2.995 50 0 biogenic HFAAHL CCSCC[C@@H](NC(=O)CCc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)[O-] ZINC000002124709 569286124 /nfs/dbraw/zinc/28/61/24/569286124.db2.gz YLRRRDHJPVFUNI-OAHLLOKOSA-N -2 3 407.488 2.761 50 0 biogenic HFAAHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000001151011 557210934 /nfs/dbraw/zinc/21/09/34/557210934.db2.gz VDRZAJOKQDFSMG-UHFFFAOYSA-N -2 3 405.295 2.621 50 0 HFAAHL COCCOc1cc([N-]S(=O)(=O)c2ccc(F)cc2C)c(C(=O)[O-])cc1OC ZINC000012630441 558441629 /nfs/dbraw/zinc/44/16/29/558441629.db2.gz YQLQIRWWTMZMQA-UHFFFAOYSA-N -2 3 413.423 2.667 50 0 HFAAHL CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259889 558928652 /nfs/dbraw/zinc/92/86/52/558928652.db2.gz CTCSHJRENUJAGS-UHFFFAOYSA-N -2 3 409.895 2.591 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100224945 559132481 /nfs/dbraw/zinc/13/24/81/559132481.db2.gz BWWDQXKBIQOUHK-AEFFLSMTSA-N -2 3 411.845 2.946 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005218168 560543854 /nfs/dbraw/zinc/54/38/54/560543854.db2.gz DISLAVVAWGEEJL-AEFFLSMTSA-N -2 3 411.845 2.864 50 0 HFAAHL CCOc1ccccc1[C@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=NN1C(=O)CC ZINC000101495274 560796403 /nfs/dbraw/zinc/79/64/03/560796403.db2.gz FZTFRAHSPGEXSF-CYBMUJFWSA-N -2 3 402.476 2.635 50 0 HFAAHL O=C([O-])[C@@H](NC(=O)Cc1ccccc1)[C@H](O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252639025 569061033 /nfs/dbraw/zinc/06/10/33/569061033.db2.gz YHIUHAZYYVUUBO-XZOQPEGZSA-N -2 3 418.449 2.988 50 0 HFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1ccccc1I ZINC000002297243 569369599 /nfs/dbraw/zinc/36/95/99/569369599.db2.gz HXQQFQMDFPILRO-ZIAGYGMSSA-N -2 3 418.194 2.789 50 0 HFAAHL O=C([O-])[C@@H]1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)C1 ZINC000091650804 559067126 /nfs/dbraw/zinc/06/71/26/559067126.db2.gz LYAVEILTYRFANT-SNVBAGLBSA-N -2 3 410.257 2.604 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155913 560787103 /nfs/dbraw/zinc/78/71/03/560787103.db2.gz DISLAVVAWGEEJL-SJLPKXTDSA-N -2 3 411.845 2.864 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064491166 569064385 /nfs/dbraw/zinc/06/43/85/569064385.db2.gz QCKJZIQAXULQKE-UHFFFAOYSA-N -2 3 417.531 2.863 50 0 HFAAHL COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036353932 569147872 /nfs/dbraw/zinc/14/78/72/569147872.db2.gz QMRACDLNERCSDB-OAQYLSRUSA-N -2 3 423.469 2.833 50 0 HFAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357837 569149287 /nfs/dbraw/zinc/14/92/87/569149287.db2.gz PKWVBXFZNWSBRN-HXUWFJFHSA-N -2 3 411.433 2.964 50 0 HFAAHL CC[C@H](C)[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c([O-])c1)C(=O)[O-] ZINC000002116268 569284624 /nfs/dbraw/zinc/28/46/24/569284624.db2.gz NBPAZRIZCCYYMY-QKKBWIMNSA-N -2 3 415.442 2.648 50 0 biogenic HFAAHL O=C1[N-]S(=O)(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3Cl)cc21 ZINC000328595848 569416082 /nfs/dbraw/zinc/41/60/82/569416082.db2.gz GPLQLEQCEVWFRU-UHFFFAOYSA-N -2 3 407.256 2.801 50 0 HFAAHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1 ZINC000032586112 527618833 /nfs/dbraw/zinc/61/88/33/527618833.db2.gz XYZPYOBJPRNYQI-UHFFFAOYSA-N -2 3 404.213 2.852 50 0 HFAAHL O=C([O-])[C@@H](Cc1ccc(F)cc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000004718038 557586259 /nfs/dbraw/zinc/58/62/59/557586259.db2.gz HDRZNYYYMJROAJ-SNVBAGLBSA-N -2 3 408.270 2.624 50 0 HFAAHL O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2[O-])C3=O)cc1 ZINC000006162991 557692414 /nfs/dbraw/zinc/69/24/14/557692414.db2.gz WHPBSQUBKQBCCG-UHFFFAOYSA-N -2 3 423.402 2.724 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000100563710 559227711 /nfs/dbraw/zinc/22/77/11/559227711.db2.gz XEXSJZFJPPFKHL-SJLPKXTDSA-N -2 3 411.845 2.946 50 0 HFAAHL O=C([O-])c1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCSCC2)cc1 ZINC000096118456 568698076 /nfs/dbraw/zinc/69/80/76/568698076.db2.gz XDYZIDWHSGJJEQ-HNNXBMFYSA-N -2 3 405.501 2.717 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2C(=O)[O-])cc1C ZINC000064461942 569063110 /nfs/dbraw/zinc/06/31/10/569063110.db2.gz JUBCFDZXEMRWCF-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL COc1c(Br)cc(C=C2NC(=S)[N-]C2=O)c([O-])c1Br ZINC000002067899 569073813 /nfs/dbraw/zinc/07/38/13/569073813.db2.gz SXRFSHQJTLAUJM-ZZXKWVIFSA-N -2 3 408.071 2.682 50 0 HFAAHL COc1cccc(N2CCN([C@@H](C(=O)[O-])c3cn(C)c4ccc(C(=O)[O-])cc34)CC2)c1 ZINC000036356911 569148590 /nfs/dbraw/zinc/14/85/90/569148590.db2.gz OBKPJGBWXQYIJP-OAQYLSRUSA-N -2 3 423.469 2.833 50 0 HFAAHL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c1C(=O)[O-] ZINC000036357178 569148841 /nfs/dbraw/zinc/14/88/41/569148841.db2.gz UOSXKQVIMNWLMI-HXUWFJFHSA-N -2 3 411.433 2.964 50 0 HFAAHL CCCCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1 ZINC000022990112 558529209 /nfs/dbraw/zinc/52/92/09/558529209.db2.gz FIUNWBPOKFFNGU-UHFFFAOYSA-N -2 3 418.471 2.640 50 0 HFAAHL CCn1cnnc1-c1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)c1 ZINC000058146753 558902119 /nfs/dbraw/zinc/90/21/19/558902119.db2.gz GKDNWRRTJWVDIH-UHFFFAOYSA-N -2 3 416.459 2.538 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129991 559154644 /nfs/dbraw/zinc/15/46/44/559154644.db2.gz BNFAIQBZXQFKSK-HOCLYGCPSA-N -2 3 418.236 2.901 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2ccccc2)C1 ZINC000095532132 568635319 /nfs/dbraw/zinc/63/53/19/568635319.db2.gz VWOQRVLQOOMITG-SFHVURJKSA-N -2 3 415.471 2.601 50 0 HFAAHL CCn1ncc(C2c3c(=O)[n-]c(SC)nc3Nc3nc(SC)[n-]c(=O)c32)c1C ZINC000670416086 568767299 /nfs/dbraw/zinc/76/72/99/568767299.db2.gz IZMYBBNAVNQIRD-UHFFFAOYSA-N -2 3 417.520 2.884 50 0 HFAAHL CC[C@@H](C)n1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S ZINC000009350076 569042734 /nfs/dbraw/zinc/04/27/34/569042734.db2.gz MWTJQNDRKHIUGV-MEBBXXQBSA-N -2 3 419.503 2.523 50 0 biogenic HFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccccc21 ZINC000036354103 569147939 /nfs/dbraw/zinc/14/79/39/569147939.db2.gz YAFGEVKVCNMDBP-JOCHJYFZSA-N -2 3 407.470 2.669 50 0 HFAAHL CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCC3CCC(C(=O)[O-])CC3)cc2O1 ZINC000008764450 571114704 /nfs/dbraw/zinc/11/47/04/571114704.db2.gz TTZOCWWUKXKDJB-UHFFFAOYSA-N -2 3 405.447 2.522 50 0 HFAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000032962233 525785739 /nfs/dbraw/zinc/78/57/39/525785739.db2.gz JQSPUZCORIWVPK-UHFFFAOYSA-N -2 3 410.879 2.984 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129989 559154680 /nfs/dbraw/zinc/15/46/80/559154680.db2.gz BNFAIQBZXQFKSK-ZBFHGGJFSA-N -2 3 418.236 2.901 50 0 HFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005217554 560543939 /nfs/dbraw/zinc/54/39/39/560543939.db2.gz HJLSPDPFMNFHQY-FUHWJXTLSA-N -2 3 411.845 2.864 50 0 HFAAHL CCOc1cc(/C=C2/NC(=S)[N-]C2=O)c(Br)c(Br)c1[O-] ZINC000101090259 560780341 /nfs/dbraw/zinc/78/03/41/560780341.db2.gz IFMDFKRLHQYBGS-ZZXKWVIFSA-N -2 3 422.098 2.661 50 0 HFAAHL CCOc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(=O)CC)cc1 ZINC000101765756 560799417 /nfs/dbraw/zinc/79/94/17/560799417.db2.gz MMBSSICXWQLTCX-CQSZACIVSA-N -2 3 402.476 2.635 50 0 HFAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360873 569151972 /nfs/dbraw/zinc/15/19/72/569151972.db2.gz VIWQTIQRWYGCRG-NRFANRHFSA-N -2 3 407.470 2.820 50 0 HFAAHL COc1ccc(C2=NN(c3nc(C(=O)[O-])cs3)[C@]([O-])(C(F)(F)F)C2)c(OC)c1 ZINC000008753831 571112623 /nfs/dbraw/zinc/11/26/23/571112623.db2.gz AADHNFIRCRYOGZ-OAHLLOKOSA-N -2 3 417.365 2.724 50 0 HFAAHL COc1ccc([N-]S(C)(=O)=O)c([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000040146641 571196369 /nfs/dbraw/zinc/19/63/69/571196369.db2.gz QACBGGLWTMGWTI-UHFFFAOYSA-N -2 3 410.517 2.746 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[n-]c1=S ZINC000101495264 560796394 /nfs/dbraw/zinc/79/63/94/560796394.db2.gz WLUXSZQZWMPQRJ-CYBMUJFWSA-N -2 3 404.492 2.867 50 0 HFAAHL COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(C(C)C)c1[O-])N(C)CC3)OCO2 ZINC000020757134 568641509 /nfs/dbraw/zinc/64/15/09/568641509.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N -2 3 405.476 2.507 50 0 biogenic HFAAHL CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C(=O)[O-])cc2)CCO1 ZINC000096117826 568697263 /nfs/dbraw/zinc/69/72/63/568697263.db2.gz CAVGRHZCZXFJAK-CZUORRHYSA-N -2 3 417.487 2.779 50 0 HFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)c1 ZINC000058009225 568875111 /nfs/dbraw/zinc/87/51/11/568875111.db2.gz IRSLJRDOGRUAEG-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000035397474 569034813 /nfs/dbraw/zinc/03/48/13/569034813.db2.gz KUEFPTXRYJKIDF-UHFFFAOYSA-N -2 3 420.535 2.585 50 0 HFAAHL CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036358309 569149674 /nfs/dbraw/zinc/14/96/74/569149674.db2.gz WOFDHKDGNUKPQN-NRFANRHFSA-N -2 3 407.470 2.761 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101495203 560796299 /nfs/dbraw/zinc/79/62/99/560796299.db2.gz HMTOQRZNEFQBIE-LBPRGKRZSA-N -2 3 404.492 2.867 50 0 HFAAHL Cc1cccc2sc([N-]C(=O)c3nc4n(n3)-c3ccccc3S(=O)(=O)[N-]4)nc21 ZINC000095394487 568604415 /nfs/dbraw/zinc/60/44/15/568604415.db2.gz NGFXOEQHHQMCJA-UHFFFAOYSA-N -2 3 412.456 2.552 50 0 HFAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000058009301 568875083 /nfs/dbraw/zinc/87/50/83/568875083.db2.gz DGSYZSNLCKAUGU-UHFFFAOYSA-N -2 3 409.533 2.779 50 0 HFAAHL O=C(c1ccc([O-])cc1)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccccc2[O-])CC1 ZINC000065478704 569231563 /nfs/dbraw/zinc/23/15/63/569231563.db2.gz IMBFTCCYBYNCKI-FQEVSTJZSA-N -2 3 422.481 2.824 50 0 HFAAHL COc1ccc(OC)c(-n2c([O-])c([C@@H]3NCCc4ccccc43)c(=O)[n-]c2=S)c1 ZINC000020149998 524796419 /nfs/dbraw/zinc/79/64/19/524796419.db2.gz QUDLWXXLAFHFHT-GOSISDBHSA-N -2 3 411.483 2.853 50 0 HFAAHL CCOC(=O)Cn1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c2ccccc21 ZINC000009096122 557823785 /nfs/dbraw/zinc/82/37/85/557823785.db2.gz XAYXVGYMZDIYTO-UHFFFAOYSA-N -2 3 409.446 2.859 50 0 HFAAHL C[C@@]1(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)NC(=O)[N-]C1=O ZINC000046406105 558913103 /nfs/dbraw/zinc/91/31/03/558913103.db2.gz HVVRBIJSVZBYNR-INIZCTEOSA-N -2 3 414.270 2.849 50 0 HFAAHL C[C@]1(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)NC(=O)[N-]C1=O ZINC000046406106 558913123 /nfs/dbraw/zinc/91/31/23/558913123.db2.gz HVVRBIJSVZBYNR-MRXNPFEDSA-N -2 3 414.270 2.849 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000100740336 559261066 /nfs/dbraw/zinc/26/10/66/559261066.db2.gz QAYQGXRPYWXCPN-AEFFLSMTSA-N -2 3 411.845 2.946 50 0 HFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1ccccc1I ZINC000100875091 560761578 /nfs/dbraw/zinc/76/15/78/560761578.db2.gz HXQQFQMDFPILRO-KBPBESRZSA-N -2 3 418.194 2.789 50 0 HFAAHL COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036354190 569147904 /nfs/dbraw/zinc/14/79/04/569147904.db2.gz YLECTFPRYYNHAJ-JOCHJYFZSA-N -2 3 423.469 2.682 50 0 HFAAHL O=C(c1ccc([O-])cc1)C1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccccc2[O-])CC1 ZINC000065478701 569231628 /nfs/dbraw/zinc/23/16/28/569231628.db2.gz IMBFTCCYBYNCKI-HXUWFJFHSA-N -2 3 422.481 2.824 50 0 HFAAHL COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-] ZINC000002266483 569325776 /nfs/dbraw/zinc/32/57/76/569325776.db2.gz DVLZROFUJHVEPY-OAHLLOKOSA-N -2 3 412.423 2.878 50 0 HFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C)c1 ZINC000033253995 558922223 /nfs/dbraw/zinc/92/22/23/558922223.db2.gz ZNRTXXCJUAVBET-UHFFFAOYSA-N -2 3 405.520 2.882 50 0 HFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000058009363 568875343 /nfs/dbraw/zinc/87/53/43/568875343.db2.gz NBHALUIZYBTFNU-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCOCC2)c(C)c1 ZINC000032971208 524325614 /nfs/dbraw/zinc/32/56/14/524325614.db2.gz KBGIDNIOTJFTBZ-UHFFFAOYSA-N -2 3 404.488 2.947 50 0 HFAAHL O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3F)cc2)C1 ZINC000032083077 527658225 /nfs/dbraw/zinc/65/82/25/527658225.db2.gz OUEXACLSNCISAG-SNVBAGLBSA-N -2 3 412.826 2.717 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000004863141 559193346 /nfs/dbraw/zinc/19/33/46/559193346.db2.gz QAYQGXRPYWXCPN-FUHWJXTLSA-N -2 3 411.845 2.946 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000100563713 559227775 /nfs/dbraw/zinc/22/77/75/559227775.db2.gz XEXSJZFJPPFKHL-FUHWJXTLSA-N -2 3 411.845 2.946 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005149507 559253303 /nfs/dbraw/zinc/25/33/03/559253303.db2.gz RJJYGIJYNCRJQU-FUHWJXTLSA-N -2 3 411.845 2.864 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101096760 560785508 /nfs/dbraw/zinc/78/55/08/560785508.db2.gz RJJYGIJYNCRJQU-AEFFLSMTSA-N -2 3 411.845 2.864 50 0 HFAAHL O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000101173454 560788015 /nfs/dbraw/zinc/78/80/15/560788015.db2.gz GRVZWKXSBIASOU-GJZGRUSLSA-N -2 3 418.236 2.554 50 0 HFAAHL CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cc(-c3ccc(C)s3)[n-]n2)C1=O ZINC000012544718 568849425 /nfs/dbraw/zinc/84/94/25/568849425.db2.gz ACFRCMHFFWENPY-HXUWFJFHSA-N -2 3 409.471 2.949 50 0 HFAAHL CC[C@@H](C)n1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S ZINC000009350074 569042754 /nfs/dbraw/zinc/04/27/54/569042754.db2.gz MWTJQNDRKHIUGV-BMIGLBTASA-N -2 3 419.503 2.523 50 0 biogenic HFAAHL O=C([O-])[C@@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252639023 569061031 /nfs/dbraw/zinc/06/10/31/569061031.db2.gz YHIUHAZYYVUUBO-GOTSBHOMSA-N -2 3 418.449 2.988 50 0 HFAAHL CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000064580551 569068553 /nfs/dbraw/zinc/06/85/53/569068553.db2.gz AKBDUPKNTSIMLB-UHFFFAOYSA-N -2 3 409.895 2.591 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000064580579 569068575 /nfs/dbraw/zinc/06/85/75/569068575.db2.gz YEKITGQLGGPSAH-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c1C(=O)[O-] ZINC000036358966 569150373 /nfs/dbraw/zinc/15/03/73/569150373.db2.gz RBQAVNUTKVMGRY-NRFANRHFSA-N -2 3 407.470 2.820 50 0 HFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@H](C(=O)[O-])c3ccc(O)cc3)c(=O)oc12 ZINC000002155827 569290227 /nfs/dbraw/zinc/29/02/27/569290227.db2.gz UHOAYOKNAVBHGR-IBGZPJMESA-N -2 3 411.410 2.696 50 0 biogenic HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c(C)c1 ZINC000032962208 524325758 /nfs/dbraw/zinc/32/57/58/524325758.db2.gz ZBIAYRPYBDPMQE-UHFFFAOYSA-N -2 3 404.488 2.947 50 0 HFAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)n[n-]1 ZINC000021096373 558430949 /nfs/dbraw/zinc/43/09/49/558430949.db2.gz PJXQCWXZNHSRCC-UHFFFAOYSA-N -2 3 401.444 2.966 50 0 HFAAHL CC1(C)[C@@H](N([O-])C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CC(=O)[O-] ZINC000003876651 558780347 /nfs/dbraw/zinc/78/03/47/558780347.db2.gz YCZOCNPWGXMCKK-QGZVFWFLSA-N -2 3 410.515 2.980 50 0 HFAAHL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1 ZINC000001213114 558847335 /nfs/dbraw/zinc/84/73/35/558847335.db2.gz GPXWZDKQFVGHCG-WOJGMQOQSA-N -2 3 413.389 2.600 50 0 HFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000033253989 558922136 /nfs/dbraw/zinc/92/21/36/558922136.db2.gz HTPNVPLYCRDSGF-UHFFFAOYSA-N -2 3 409.483 2.713 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100224943 559132512 /nfs/dbraw/zinc/13/25/12/559132512.db2.gz BWWDQXKBIQOUHK-SJLPKXTDSA-N -2 3 411.845 2.946 50 0 HFAAHL CC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1ccc(Br)cc1 ZINC000101764474 560801020 /nfs/dbraw/zinc/80/10/20/560801020.db2.gz DHPZIBHWYOSINM-LBPRGKRZSA-N -2 3 423.292 2.609 50 0 HFAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc3nc(N4CCOCC4)sc3c2)c1 ZINC000048232050 568433457 /nfs/dbraw/zinc/43/34/57/568433457.db2.gz OEIPZNTVLQURHJ-UHFFFAOYSA-N -2 3 405.501 2.948 50 0 HFAAHL CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C(=O)[O-])cc2)CCO1 ZINC000096117825 568697191 /nfs/dbraw/zinc/69/71/91/568697191.db2.gz CAVGRHZCZXFJAK-BBRMVZONSA-N -2 3 417.487 2.779 50 0 HFAAHL CC(=O)c1cc(I)c([O-])c(I)c1[O-] ZINC000004257806 568955507 /nfs/dbraw/zinc/95/55/07/568955507.db2.gz WZJYEVYUERSTQF-UHFFFAOYSA-N -2 3 403.941 2.510 50 0 HFAAHL CC[C@H](C)n1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S ZINC000009350078 569042790 /nfs/dbraw/zinc/04/27/90/569042790.db2.gz MWTJQNDRKHIUGV-ZUZCIYMTSA-N -2 3 419.503 2.523 50 0 biogenic HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)c(C(=O)[O-])c2)CC1 ZINC000064461933 569063085 /nfs/dbraw/zinc/06/30/85/569063085.db2.gz AXADCEVMBXKXDD-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2C(=O)[O-])cc1 ZINC000064461993 569063152 /nfs/dbraw/zinc/06/31/52/569063152.db2.gz XQZRUFLEOCUSEZ-UHFFFAOYSA-N -2 3 417.531 2.890 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000064580591 569068550 /nfs/dbraw/zinc/06/85/50/569068550.db2.gz KAZZTSQKFPVABU-UHFFFAOYSA-N -2 3 403.504 2.636 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000064580601 569068596 /nfs/dbraw/zinc/06/85/96/569068596.db2.gz ZSYKGMLYMCMQIC-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL CN1CCN([C@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1 ZINC000036357764 569149152 /nfs/dbraw/zinc/14/91/52/569149152.db2.gz GHQMZDMEOJWBDO-FQEVSTJZSA-N -2 3 407.470 2.761 50 0 HFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccccc2F)s1 ZINC000064991782 569149220 /nfs/dbraw/zinc/14/92/20/569149220.db2.gz KQLKNBDJSNFSBP-UHFFFAOYSA-N -2 3 410.427 2.547 50 0 HFAAHL CCSCC[C@H](NC(=O)CCc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)[O-] ZINC000002124707 569286103 /nfs/dbraw/zinc/28/61/03/569286103.db2.gz YLRRRDHJPVFUNI-HNNXBMFYSA-N -2 3 407.488 2.761 50 0 biogenic HFAAHL C[C@@]1(c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)NC(=O)[N-]C1=O ZINC000032818918 525891843 /nfs/dbraw/zinc/89/18/43/525891843.db2.gz XRQOJYQVZSVQSQ-INIZCTEOSA-N -2 3 414.270 2.849 50 0 HFAAHL CCOC(=O)[N-]C(=S)Nc1cc2[nH]c(C)nc2cc1[N-]C(=S)NC(=O)OCC ZINC000001888957 557294241 /nfs/dbraw/zinc/29/42/41/557294241.db2.gz QHROVMKTTDYZJK-UHFFFAOYSA-N -2 3 424.508 2.757 50 0 HFAAHL Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003208059 557456434 /nfs/dbraw/zinc/45/64/34/557456434.db2.gz NIRNVOUEYNAKQN-UHFFFAOYSA-N -2 3 421.862 2.637 50 0 HFAAHL O=c1[n-]c(=S)[nH]c([O-])c1C(c1ccc(Cl)cc1)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000012599408 558438550 /nfs/dbraw/zinc/43/85/50/558438550.db2.gz OPTTYYLPWKJECO-UHFFFAOYSA-N -4 3 410.864 2.500 50 0 HFAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])cc1 ZINC000004884192 559197576 /nfs/dbraw/zinc/19/75/76/559197576.db2.gz XAAKGUBTSZDNRX-UHFFFAOYSA-N -2 3 402.472 2.804 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3cc(OC)ccc3OC)C2)c(=O)[n-]c1=S ZINC000101495207 560796332 /nfs/dbraw/zinc/79/63/32/560796332.db2.gz RKZNBZAOEOVIOX-ZDUSSCGKSA-N -2 3 404.492 2.867 50 0 HFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(-c3nn(C)cc3C(=O)[O-])cc2)c(C)c1 ZINC000048303414 568436084 /nfs/dbraw/zinc/43/60/84/568436084.db2.gz BHFZSUVGENREGX-UHFFFAOYSA-N -2 3 401.444 2.903 50 0 HFAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000058009272 568875190 /nfs/dbraw/zinc/87/51/90/568875190.db2.gz GVQSFYVLEOLWAB-UHFFFAOYSA-N -2 3 421.494 2.857 50 0 HFAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357836 569149313 /nfs/dbraw/zinc/14/93/13/569149313.db2.gz PKWVBXFZNWSBRN-FQEVSTJZSA-N -2 3 411.433 2.964 50 0 HFAAHL O=C([O-])C1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)CC1 ZINC000091452333 559071688 /nfs/dbraw/zinc/07/16/88/559071688.db2.gz UZQQXDKQKHBZRY-UHFFFAOYSA-N -2 3 410.257 2.604 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100224946 559132499 /nfs/dbraw/zinc/13/24/99/559132499.db2.gz BWWDQXKBIQOUHK-WMZOPIPTSA-N -2 3 411.845 2.946 50 0 HFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])cc1C ZINC000004884198 559197572 /nfs/dbraw/zinc/19/75/72/559197572.db2.gz NMPYXWBEEFEKOM-UHFFFAOYSA-N -2 3 402.472 2.858 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005218165 560543822 /nfs/dbraw/zinc/54/38/22/560543822.db2.gz DISLAVVAWGEEJL-FUHWJXTLSA-N -2 3 411.845 2.864 50 0 HFAAHL CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C(=O)[O-])cc2)CCO1 ZINC000096117827 568697115 /nfs/dbraw/zinc/69/71/15/568697115.db2.gz CAVGRHZCZXFJAK-XJKSGUPXSA-N -2 3 417.487 2.779 50 0 HFAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036365122 569152202 /nfs/dbraw/zinc/15/22/02/569152202.db2.gz XTFBQUPGIPLFDG-HXUWFJFHSA-N -2 3 411.433 2.964 50 0 HFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(=O)oc12 ZINC000002157838 569290452 /nfs/dbraw/zinc/29/04/52/569290452.db2.gz CIZPNLRUFPYKHO-SFHVURJKSA-N -2 3 409.438 2.860 50 0 biogenic HFAAHL Cc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000006660266 132312625 /nfs/dbraw/zinc/31/26/25/132312625.db2.gz BRUCYAIGXIGZNL-UHFFFAOYSA-N -2 3 412.417 2.543 50 0 HFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc2c(cc1Br)OCO2 ZINC000019597755 558946366 /nfs/dbraw/zinc/94/63/66/558946366.db2.gz VAQGYTNSZGEDEN-UHFFFAOYSA-N -2 3 407.224 2.832 50 0 HFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1ccccc1I ZINC000100875102 560761558 /nfs/dbraw/zinc/76/15/58/560761558.db2.gz HXQQFQMDFPILRO-KGLIPLIRSA-N -2 3 418.194 2.789 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101096759 560785506 /nfs/dbraw/zinc/78/55/06/560785506.db2.gz RJJYGIJYNCRJQU-SJLPKXTDSA-N -2 3 411.845 2.864 50 0 HFAAHL COc1cccc(N2CCN([C@H](C(=O)[O-])c3cn(C)c4ccc(C(=O)[O-])cc34)CC2)c1 ZINC000036356910 569148609 /nfs/dbraw/zinc/14/86/09/569148609.db2.gz OBKPJGBWXQYIJP-NRFANRHFSA-N -2 3 423.469 2.833 50 0 HFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155357 560787108 /nfs/dbraw/zinc/78/71/08/560787108.db2.gz HJLSPDPFMNFHQY-SJLPKXTDSA-N -2 3 411.845 2.864 50 0 HFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155367 560787158 /nfs/dbraw/zinc/78/71/58/560787158.db2.gz HJLSPDPFMNFHQY-WMZOPIPTSA-N -2 3 411.845 2.864 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1C ZINC000064580556 569068547 /nfs/dbraw/zinc/06/85/47/569068547.db2.gz MBUINYNDMQITQT-UHFFFAOYSA-N -2 3 417.531 2.863 50 0 HFAAHL Cc1c(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000009302804 132338165 /nfs/dbraw/zinc/33/81/65/132338165.db2.gz JYXBWIOGKLFNAC-UHFFFAOYSA-N -2 3 412.417 2.543 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1C ZINC000032962231 524325063 /nfs/dbraw/zinc/32/50/63/524325063.db2.gz AHTLIIYMIAORHZ-UHFFFAOYSA-N -2 3 404.488 2.947 50 0 HFAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1O ZINC000005127110 557637574 /nfs/dbraw/zinc/63/75/74/557637574.db2.gz MGLZMEBRZIHGBY-UHFFFAOYSA-N -2 3 409.240 2.818 50 0 HFAAHL CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C(=O)[O-])cc2)CCO1 ZINC000096117824 568697318 /nfs/dbraw/zinc/69/73/18/568697318.db2.gz CAVGRHZCZXFJAK-CJNGLKHVSA-N -2 3 417.487 2.779 50 0 HFAAHL O=C(Nc1nnn[n-]1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000006146830 569014674 /nfs/dbraw/zinc/01/46/74/569014674.db2.gz KDYYFRNHRRMTPW-UHFFFAOYSA-N -2 3 413.246 2.560 50 0 HFAAHL O=C(Nc1nn[n-]n1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000006146830 569014675 /nfs/dbraw/zinc/01/46/75/569014675.db2.gz KDYYFRNHRRMTPW-UHFFFAOYSA-N -2 3 413.246 2.560 50 0 HFAAHL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c1C(=O)[O-] ZINC000036357177 569148797 /nfs/dbraw/zinc/14/87/97/569148797.db2.gz UOSXKQVIMNWLMI-FQEVSTJZSA-N -2 3 411.433 2.964 50 0 HFAAHL COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4c([O-])cc([O-])cc4oc3=O)c2c1 ZINC000008877807 571130818 /nfs/dbraw/zinc/13/08/18/571130818.db2.gz GCLXFCMBADQANU-UHFFFAOYSA-N -2 3 422.437 2.904 50 0 biogenic HFAAHL O=C([O-])CCCC(=O)[N-]C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000001839637 557291509 /nfs/dbraw/zinc/29/15/09/557291509.db2.gz TVMSYAZJWTWJBQ-GOSISDBHSA-N -2 3 403.442 2.686 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000004334978 557543282 /nfs/dbraw/zinc/54/32/82/557543282.db2.gz BWWDQXKBIQOUHK-FUHWJXTLSA-N -2 3 411.845 2.946 50 0 HFAAHL Cc1[n-][nH]c(=O)c1C(c1ccc(I)o1)c1c(C)[n-][nH]c1=O ZINC000019973447 558316466 /nfs/dbraw/zinc/31/64/66/558316466.db2.gz IFYUJJXGJQYQMW-UHFFFAOYSA-N -2 3 400.176 2.539 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C ZINC000017091448 558819968 /nfs/dbraw/zinc/81/99/68/558819968.db2.gz AIHAYYBYFKSJAV-UHFFFAOYSA-N -2 3 418.500 2.695 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2C(=O)[O-])cc1C ZINC000033007420 558828371 /nfs/dbraw/zinc/82/83/71/558828371.db2.gz IEZQNLPAGQXFGN-UHFFFAOYSA-N -2 3 404.488 2.947 50 0 HFAAHL O=C(Nc1ccc(Br)cc1)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1 ZINC000004619395 558865249 /nfs/dbraw/zinc/86/52/49/558865249.db2.gz XBOZQOZHLJROSX-UHFFFAOYSA-N -2 3 422.264 2.620 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(OC)cc3OC)C2)c(=O)[n-]c1=S ZINC000101495263 560796379 /nfs/dbraw/zinc/79/63/79/560796379.db2.gz WLUXSZQZWMPQRJ-ZDUSSCGKSA-N -2 3 404.492 2.867 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2ccccc2)C1 ZINC000095532133 568635356 /nfs/dbraw/zinc/63/53/56/568635356.db2.gz VWOQRVLQOOMITG-GOSISDBHSA-N -2 3 415.471 2.601 50 0 HFAAHL CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC)CC3)cc2C(=O)[O-])cc1 ZINC000064461955 569063101 /nfs/dbraw/zinc/06/31/01/569063101.db2.gz YSISIOSMJCEDFJ-UHFFFAOYSA-N -2 3 417.531 2.890 50 0 HFAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC)CC3)cc2C(=O)[O-])cc1 ZINC000064461955 569063102 /nfs/dbraw/zinc/06/31/02/569063102.db2.gz YSISIOSMJCEDFJ-UHFFFAOYSA-N -2 3 417.531 2.890 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064580544 569068606 /nfs/dbraw/zinc/06/86/06/569068606.db2.gz GFXFAXSEFZGKRT-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL COc1cc(NC(=O)c2cc(Br)ccc2[O-])ccc1[N-]S(C)(=O)=O ZINC000040087335 571157864 /nfs/dbraw/zinc/15/78/64/571157864.db2.gz ZYODDZAJVAKIJD-UHFFFAOYSA-N -2 3 415.265 2.787 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2ccsc2)C1 ZINC000069375057 571224707 /nfs/dbraw/zinc/22/47/07/571224707.db2.gz XHPGPQXQMFPOGD-INIZCTEOSA-N -2 3 421.500 2.662 50 0 HFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(I)c1 ZINC000004663864 557578090 /nfs/dbraw/zinc/57/80/90/557578090.db2.gz UNZVIEUSJNJXBJ-UHFFFAOYSA-N -2 3 410.215 2.946 50 0 HFAAHL CC(C)[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1Br)C(=O)[O-] ZINC000011635152 558264827 /nfs/dbraw/zinc/26/48/27/558264827.db2.gz NXZLJVZDYMZCMG-JTQLQIEISA-N -2 3 415.103 2.599 50 0 HFAAHL O=C(Nc1cccc(C(F)(F)F)c1)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1 ZINC000004499992 558612412 /nfs/dbraw/zinc/61/24/12/558612412.db2.gz RQEITBVTLZFKPK-UHFFFAOYSA-N -2 3 411.365 2.877 50 0 HFAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036365428 558932779 /nfs/dbraw/zinc/93/27/79/558932779.db2.gz XGFOZQIHXZTUJJ-OAQYLSRUSA-N -2 3 407.470 2.820 50 0 HFAAHL O=C([O-])[C@H]1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)C1 ZINC000091650802 559067120 /nfs/dbraw/zinc/06/71/20/559067120.db2.gz LYAVEILTYRFANT-JTQLQIEISA-N -2 3 410.257 2.604 50 0 HFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3cc(OC)ccc3OC)C2)c(=O)[n-]c1=S ZINC000101495209 560796408 /nfs/dbraw/zinc/79/64/08/560796408.db2.gz RKZNBZAOEOVIOX-CYBMUJFWSA-N -2 3 404.492 2.867 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)c(C(=O)[O-])c2)CC1 ZINC000064461944 569063116 /nfs/dbraw/zinc/06/31/16/569063116.db2.gz YXGVUTNHQUQDEQ-UHFFFAOYSA-N -2 3 417.531 2.944 50 0 HFAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)c1 ZINC000064580559 569068510 /nfs/dbraw/zinc/06/85/10/569068510.db2.gz DGZFHWBTNKIULC-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c1C(=O)[O-] ZINC000036358967 569150379 /nfs/dbraw/zinc/15/03/79/569150379.db2.gz RBQAVNUTKVMGRY-OAQYLSRUSA-N -2 3 407.470 2.820 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2cccs2)C1 ZINC000009060536 571217285 /nfs/dbraw/zinc/21/72/85/571217285.db2.gz WXPDQSKXMQGKFC-HNNXBMFYSA-N -2 3 421.500 2.662 50 0 HFAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000008439545 557789393 /nfs/dbraw/zinc/78/93/93/557789393.db2.gz BNFAIQBZXQFKSK-GOEBONIOSA-N -2 3 418.236 2.901 50 0 HFAAHL O=C([O-])c1cc2ccccc2cc1[N-]S(=O)(=O)c1ccc(F)c(-c2nnn[n-]2)c1 ZINC000072306310 558765673 /nfs/dbraw/zinc/76/56/73/558765673.db2.gz SYHCAIMLQMUIRL-UHFFFAOYSA-N -3 3 413.390 2.658 50 0 HFAAHL O=C([O-])c1cc2ccccc2cc1[N-]S(=O)(=O)c1ccc(F)c(-c2nn[n-]n2)c1 ZINC000072306310 558765676 /nfs/dbraw/zinc/76/56/76/558765676.db2.gz SYHCAIMLQMUIRL-UHFFFAOYSA-N -3 3 413.390 2.658 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000004863219 559193353 /nfs/dbraw/zinc/19/33/53/559193353.db2.gz XEXSJZFJPPFKHL-WMZOPIPTSA-N -2 3 411.845 2.946 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000018190399 560781840 /nfs/dbraw/zinc/78/18/40/560781840.db2.gz QAYQGXRPYWXCPN-SJLPKXTDSA-N -2 3 411.845 2.946 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)cc1C ZINC000058009240 568875152 /nfs/dbraw/zinc/87/51/52/568875152.db2.gz PMSLJOAJPJMYSO-UHFFFAOYSA-N -2 3 403.504 2.554 50 0 HFAAHL O=C([O-])[C@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252639024 569061063 /nfs/dbraw/zinc/06/10/63/569061063.db2.gz YHIUHAZYYVUUBO-PKTZIBPZSA-N -2 3 418.449 2.988 50 0 HFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000064580592 569068506 /nfs/dbraw/zinc/06/85/06/569068506.db2.gz PJLGJKXPWNBVEV-UHFFFAOYSA-N -2 3 423.922 2.981 50 0 HFAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCN(C)CC2)c(C(=O)[O-])c1 ZINC000064580558 569068585 /nfs/dbraw/zinc/06/85/85/569068585.db2.gz LYYUARLZDWIQBV-UHFFFAOYSA-N -2 3 423.922 2.899 50 0 HFAAHL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Br ZINC000054294694 569070032 /nfs/dbraw/zinc/07/00/32/569070032.db2.gz WEFBPUCFKSPLBI-UHFFFAOYSA-N -2 3 400.250 2.886 50 0 HFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccccc21 ZINC000036354101 569147950 /nfs/dbraw/zinc/14/79/50/569147950.db2.gz YAFGEVKVCNMDBP-QFIPXVFZSA-N -2 3 407.470 2.669 50 0 HFAAHL COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-] ZINC000002266484 569325890 /nfs/dbraw/zinc/32/58/90/569325890.db2.gz DVLZROFUJHVEPY-HNNXBMFYSA-N -2 3 412.423 2.878 50 0 HFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000000713404 557066968 /nfs/dbraw/zinc/06/69/68/557066968.db2.gz CCEKMTGDSQWNCB-UHFFFAOYSA-N -2 3 418.500 2.695 50 0 HFAAHL CC(C)(C)OC(=O)N[C@@H](Cc1ccc([O-])c(I)c1)C(=O)[O-] ZINC000002382513 557342570 /nfs/dbraw/zinc/34/25/70/557342570.db2.gz VQTPRGZNDPHKOU-JTQLQIEISA-N -2 3 407.204 2.517 50 0 HFAAHL O=C([O-])C1CCN(C(=O)COc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)CC1 ZINC000020762183 558411462 /nfs/dbraw/zinc/41/14/62/558411462.db2.gz FAZUZUMGVSABPM-UHFFFAOYSA-N -2 3 423.421 2.868 50 0 biogenic HFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2I)c(F)c1 ZINC000072304012 558756657 /nfs/dbraw/zinc/75/66/57/558756657.db2.gz WHSAWRPXACAESX-UHFFFAOYSA-N -2 3 421.187 2.929 50 0 HFAAHL CC1(C)[C@H](N([O-])C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CC(=O)[O-] ZINC000003876650 558780434 /nfs/dbraw/zinc/78/04/34/558780434.db2.gz YCZOCNPWGXMCKK-KRWDZBQOSA-N -2 3 410.515 2.980 50 0 HFAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCCC3)c(=O)c2c1 ZINC000004668611 558876906 /nfs/dbraw/zinc/87/69/06/558876906.db2.gz VVYJWOQRRJVXMV-UHFFFAOYSA-N -2 3 411.483 2.873 50 0 HFAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N3CCCC3)c([O-])c2c1 ZINC000004668611 558876908 /nfs/dbraw/zinc/87/69/08/558876908.db2.gz VVYJWOQRRJVXMV-UHFFFAOYSA-N -2 3 411.483 2.873 50 0 HFAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000004863220 559193357 /nfs/dbraw/zinc/19/33/57/559193357.db2.gz XEXSJZFJPPFKHL-AEFFLSMTSA-N -2 3 411.845 2.946 50 0 HFAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)Cn1c(=S)[n-]nc1-c1cccs1 ZINC000024895188 568478912 /nfs/dbraw/zinc/47/89/12/568478912.db2.gz ZSFHFUNIRCUHNM-UHFFFAOYSA-N -2 3 409.518 2.679 50 0 HFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2C(=O)[O-])ccc1F ZINC000095460460 568620250 /nfs/dbraw/zinc/62/02/50/568620250.db2.gz HJCJHHBHWOJEKU-UHFFFAOYSA-N -3 3 408.407 2.623 50 0 HFAAHL Cc1c(CC(=O)NCC2(CC(=O)[O-])CCCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000006759036 569113132 /nfs/dbraw/zinc/11/31/32/569113132.db2.gz DMWDWTCJPKPTSC-UHFFFAOYSA-N -3 3 403.431 2.597 50 0 HFAAHL COc1ccccc1N1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036354188 569147948 /nfs/dbraw/zinc/14/79/48/569147948.db2.gz YLECTFPRYYNHAJ-QFIPXVFZSA-N -2 3 423.469 2.682 50 0 HFAAHL CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1 ZINC000036357765 569149178 /nfs/dbraw/zinc/14/91/78/569149178.db2.gz GHQMZDMEOJWBDO-HXUWFJFHSA-N -2 3 407.470 2.761 50 0 HFAAHL C[C@]1(c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)NC(=O)[N-]C1=O ZINC000032818919 525318250 /nfs/dbraw/zinc/31/82/50/525318250.db2.gz XRQOJYQVZSVQSQ-MRXNPFEDSA-N -2 3 414.270 2.849 50 0 HFAAHL O=C([O-])CCCC(=O)[N-]C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000001839638 557291576 /nfs/dbraw/zinc/29/15/76/557291576.db2.gz TVMSYAZJWTWJBQ-SFHVURJKSA-N -2 3 403.442 2.686 50 0 HFAAHL COc1ccc2c(CCNC(=O)Cc3c(C)c4c([O-])cc([O-])cc4oc3=O)c[nH]c2c1 ZINC000008764500 557806133 /nfs/dbraw/zinc/80/61/33/557806133.db2.gz XKRWKVQTIIULDJ-UHFFFAOYSA-N -2 3 422.437 2.904 50 0 biogenic HFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033253973 558922205 /nfs/dbraw/zinc/92/22/05/558922205.db2.gz FSIZAGZMNKJNPG-UHFFFAOYSA-N -2 3 409.483 2.713 50 0 HFAAHL CC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000101764477 560801062 /nfs/dbraw/zinc/80/10/62/560801062.db2.gz DHPZIBHWYOSINM-GFCCVEGCSA-N -2 3 423.292 2.609 50 0 HFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)cc1C ZINC000058009266 568875074 /nfs/dbraw/zinc/87/50/74/568875074.db2.gz URSWJMHBIFKRGE-UHFFFAOYSA-N -2 3 417.531 2.863 50 0 HFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])cc1 ZINC000004001634 568932699 /nfs/dbraw/zinc/93/26/99/568932699.db2.gz WBTPWIBUKRGAKJ-UHFFFAOYSA-N -2 3 418.471 2.640 50 0 HFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2cccc(F)c2)s1 ZINC000064991779 569149173 /nfs/dbraw/zinc/14/91/73/569149173.db2.gz NSUTXRSOJVKRGB-UHFFFAOYSA-N -2 3 410.427 2.547 50 0 HFAAHL COc1ccc([N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])s2)c(Br)n1 ZINC000089608869 569261109 /nfs/dbraw/zinc/26/11/09/569261109.db2.gz QCMXPSVBULUXNL-UHFFFAOYSA-N -2 3 407.267 2.722 50 0 HFAAHL COCCOc1cc([N-]S(=O)(=O)c2ccc(C)cc2C)c(C(=O)[O-])cc1OC ZINC000010511946 571304025 /nfs/dbraw/zinc/30/40/25/571304025.db2.gz VEIFWSYYRQNONV-UHFFFAOYSA-N -2 3 409.460 2.836 50 0 HFAAHL