smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@@H](O)CN(CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[n-]1 ZINC000036207328 518984854 /nfs/dbraw/zinc/98/48/54/518984854.db2.gz LABXLLFBWYOUQX-AWEZNQCLSA-N -1 3 453.561 1.736 50 30 JDEAHM CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005360481 554489000 /nfs/dbraw/zinc/48/90/00/554489000.db2.gz HVENDNPZOUKWAC-FSJBWODESA-N -1 3 462.470 1.892 50 30 JDEAHM Cc1nnc(NN=Cc2cc(I)cc(I)c2[O-])n1N ZINC000008402578 554576447 /nfs/dbraw/zinc/57/64/47/554576447.db2.gz BENWCKGSEVHTFY-LNKIKWGQSA-N -1 3 484.039 1.661 50 30 JDEAHM COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1[O-] ZINC000008872023 554768152 /nfs/dbraw/zinc/76/81/52/554768152.db2.gz NOJRXJMVGGOUCH-CIAFOILYSA-N -1 3 494.350 1.468 50 30 JDEAHM CN(C)c1nc(N=NCc2cc(I)ccc2[O-])nc(N2CCOCC2)n1 ZINC000008872815 554769580 /nfs/dbraw/zinc/76/95/80/554769580.db2.gz KYRFUICWENRKHD-VCHYOVAHSA-N -1 3 469.287 1.530 50 30 JDEAHM CN(C)c1nc(=NN=Cc2cc(I)ccc2[O-])nc(N2CCOCC2)[nH]1 ZINC000008872815 554769581 /nfs/dbraw/zinc/76/95/81/554769581.db2.gz KYRFUICWENRKHD-VCHYOVAHSA-N -1 3 469.287 1.530 50 30 JDEAHM CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000100910854 569775358 /nfs/dbraw/zinc/77/53/58/569775358.db2.gz BXMQOBALVZAYKB-JJRVBVJISA-N -1 3 494.481 1.509 50 30 JDEAHM CC(C)OC[C@@H](O)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000005313420 519772545 /nfs/dbraw/zinc/77/25/45/519772545.db2.gz GDLAONRFGAEGDX-WKDSQPHHSA-N -1 3 495.334 1.123 50 30 JDEAHM CN(C)CCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)[C@@]12c1ccccc1N(C)C2=O ZINC000102620397 535832634 /nfs/dbraw/zinc/83/26/34/535832634.db2.gz GJGRJXGTYBVKML-CESHLQFJSA-N -1 3 477.517 1.962 50 30 JDEAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009245013 555020408 /nfs/dbraw/zinc/02/04/08/555020408.db2.gz IAFVGTODMCWBFY-LJQANCHMSA-N -1 3 496.636 1.456 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000017978925 556274120 /nfs/dbraw/zinc/27/41/20/556274120.db2.gz XPDAECSVQFHUHC-KRWDZBQOSA-N -1 3 463.556 1.298 50 30 JDEAHM N#Cc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)c4ccco4)CC3)n2)CC1 ZINC000035926545 569729738 /nfs/dbraw/zinc/72/97/38/569729738.db2.gz FFINNSMJDPNKDW-UHFFFAOYSA-N -1 3 473.537 1.519 50 30 JDEAHM CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000100910849 569775365 /nfs/dbraw/zinc/77/53/65/569775365.db2.gz BXMQOBALVZAYKB-ZQIUZPCESA-N -1 3 494.481 1.509 50 30 JDEAHM CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000106336504 569854034 /nfs/dbraw/zinc/85/40/34/569854034.db2.gz BXMQOBALVZAYKB-JKIFEVAISA-N -1 3 494.481 1.509 50 30 JDEAHM CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21 ZINC000221544544 569883766 /nfs/dbraw/zinc/88/37/66/569883766.db2.gz BXMQOBALVZAYKB-CPUCHLNUSA-N -1 3 494.481 1.509 50 30 JDEAHM C=CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036207391 518992136 /nfs/dbraw/zinc/99/21/36/518992136.db2.gz ITWCWURPZPSUMN-OAHLLOKOSA-N -1 3 453.561 1.870 50 30 JDEAHM CCN(CC)S(=O)(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1 ZINC000011904240 520798033 /nfs/dbraw/zinc/79/80/33/520798033.db2.gz DNNBYCCDTSVOQC-UHFFFAOYSA-N -1 3 453.524 1.670 50 30 JDEAHM N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000009216860 554985342 /nfs/dbraw/zinc/98/53/42/554985342.db2.gz WBSDNDFKDFUBSW-UHFFFAOYSA-N -1 3 457.343 1.974 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000015821362 556009946 /nfs/dbraw/zinc/00/99/46/556009946.db2.gz YOWNZALPOAYKHL-UHFFFAOYSA-N -1 3 464.494 1.607 50 30 JDEAHM CC(C)(C)NC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C#N)CC3)cc(=O)[n-]2)CC1 ZINC000035926763 569730008 /nfs/dbraw/zinc/73/00/08/569730008.db2.gz OIFWDSWESFEMNV-UHFFFAOYSA-N -1 3 478.601 1.594 50 30 JDEAHM CCOC([O-])=NC(=O)CSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 ZINC000098086794 569750476 /nfs/dbraw/zinc/75/04/76/569750476.db2.gz HMJIFBJNBWGSCD-UHFFFAOYSA-N -1 3 478.541 1.354 50 30 JDEAHM CCOC(=O)[N-]C(=O)CSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 ZINC000098086794 569750478 /nfs/dbraw/zinc/75/04/78/569750478.db2.gz HMJIFBJNBWGSCD-UHFFFAOYSA-N -1 3 478.541 1.354 50 30 JDEAHM CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000100910852 569775416 /nfs/dbraw/zinc/77/54/16/569775416.db2.gz BXMQOBALVZAYKB-VBQJREDUSA-N -1 3 494.481 1.509 50 30 JDEAHM COc1cc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@@H](c2ccc(O)c(OC)c2)C3=O)ccc1[O-] ZINC000004679269 194393550 /nfs/dbraw/zinc/39/35/50/194393550.db2.gz LMSSDDKBFMDQHC-HANTZDOSSA-N -1 3 474.498 1.959 50 30 JDEAHM CCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005396548 554489826 /nfs/dbraw/zinc/48/98/26/554489826.db2.gz LQRRVSGPEAOVGV-AWQFTUOYSA-N -1 3 465.308 1.766 50 30 JDEAHM CCCn1c(NN=Cc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005396548 554489828 /nfs/dbraw/zinc/48/98/28/554489828.db2.gz LQRRVSGPEAOVGV-AWQFTUOYSA-N -1 3 465.308 1.766 50 30 JDEAHM CCc1nnc(NN=Cc2cc(I)cc(I)c2[O-])n1N ZINC000008402538 554576424 /nfs/dbraw/zinc/57/64/24/554576424.db2.gz DCQBLDVKGKUSCO-PJQLUOCWSA-N -1 3 498.066 1.915 50 30 JDEAHM CC(C)OC[C@@H](O)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000008996127 554856622 /nfs/dbraw/zinc/85/66/22/554856622.db2.gz GDLAONRFGAEGDX-ADRZFPIXSA-N -1 3 495.334 1.123 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000014245267 555747535 /nfs/dbraw/zinc/74/75/35/555747535.db2.gz NFYLUBPPJDXWDI-UHFFFAOYSA-N -1 3 464.569 1.195 50 30 JDEAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(=O)[n-]c1=O ZINC000012946589 556158048 /nfs/dbraw/zinc/15/80/48/556158048.db2.gz OFAVHOGTJYCLPI-MRXNPFEDSA-N -1 3 463.494 1.638 50 30 JDEAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)[n-]c1=O ZINC000012946594 556158082 /nfs/dbraw/zinc/15/80/82/556158082.db2.gz OFAVHOGTJYCLPI-INIZCTEOSA-N -1 3 463.494 1.638 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 ZINC000013112530 556314129 /nfs/dbraw/zinc/31/41/29/556314129.db2.gz FTXWINPPJUTOQH-UHFFFAOYSA-N -1 3 482.484 1.746 50 30 JDEAHM C=C(C)Cn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057717 518638422 /nfs/dbraw/zinc/63/84/22/518638422.db2.gz CAAJSHNRFPUXPT-ODCIPOBUSA-N -1 3 477.319 1.933 50 30 JDEAHM C=C(C)Cn1c(NN=Cc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057717 518638430 /nfs/dbraw/zinc/63/84/30/518638430.db2.gz CAAJSHNRFPUXPT-ODCIPOBUSA-N -1 3 477.319 1.933 50 30 JDEAHM C=CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036207390 518985914 /nfs/dbraw/zinc/98/59/14/518985914.db2.gz ITWCWURPZPSUMN-HNNXBMFYSA-N -1 3 453.561 1.870 50 30 JDEAHM CC(C)OC[C@H](O)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000005313418 519774367 /nfs/dbraw/zinc/77/43/67/519774367.db2.gz GDLAONRFGAEGDX-DNHBUNASSA-N -1 3 495.334 1.123 50 30 JDEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014021392 555673025 /nfs/dbraw/zinc/67/30/25/555673025.db2.gz IVFONZDCUDBHOR-GFCCVEGCSA-N -1 3 469.545 1.068 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010453240 555717070 /nfs/dbraw/zinc/71/70/70/555717070.db2.gz JEIZMXCJHORJMW-UHFFFAOYSA-N -1 3 453.524 1.201 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000018018728 556276693 /nfs/dbraw/zinc/27/66/93/556276693.db2.gz SVDGRDBTDWOPDI-UHFFFAOYSA-N -1 3 462.959 1.983 50 30 JDEAHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](C)C(N)=O ZINC000035850116 569716372 /nfs/dbraw/zinc/71/63/72/569716372.db2.gz WSJJYJNVFYARGB-CVAIRZPRSA-N -1 3 456.543 1.415 50 30 JDEAHM Cc1nnc(NN=Cc2cc(I)cc(I)c2[O-])n1N ZINC000252592275 570084152 /nfs/dbraw/zinc/08/41/52/570084152.db2.gz BENWCKGSEVHTFY-UHFFFAOYSA-N -1 3 484.039 1.661 50 30 JDEAHM C=CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[n-]1 ZINC000036207329 518992414 /nfs/dbraw/zinc/99/24/14/518992414.db2.gz LABXLLFBWYOUQX-CQSZACIVSA-N -1 3 453.561 1.736 50 30 JDEAHM COc1cc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@H](c2ccc(O)c(OC)c2)C3=O)ccc1[O-] ZINC000016399674 522013815 /nfs/dbraw/zinc/01/38/15/522013815.db2.gz LMSSDDKBFMDQHC-WYIJSASQSA-N -1 3 474.498 1.959 50 30 JDEAHM Cc1ccc(/C=C\S(=O)(=O)[N-]CC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000033499300 525963766 /nfs/dbraw/zinc/96/37/66/525963766.db2.gz CVGREIWGMAREBQ-RAXLEYEMSA-N -1 3 452.492 1.862 50 30 JDEAHM CC(C)OC[C@H](O)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000008995110 554855578 /nfs/dbraw/zinc/85/55/78/554855578.db2.gz GDLAONRFGAEGDX-KFZPKCFKSA-N -1 3 495.334 1.123 50 30 JDEAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009245012 555020344 /nfs/dbraw/zinc/02/03/44/555020344.db2.gz IAFVGTODMCWBFY-IBGZPJMESA-N -1 3 496.636 1.456 50 30 JDEAHM C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000009367499 555129685 /nfs/dbraw/zinc/12/96/85/555129685.db2.gz SGXPMXATNYQOTL-UHFFFAOYSA-N -1 3 452.510 1.562 50 30 JDEAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009466198 555241787 /nfs/dbraw/zinc/24/17/87/555241787.db2.gz ZVORFQPYBNNVPA-CMDGGOBGSA-N -1 3 458.452 1.847 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000012844535 556117470 /nfs/dbraw/zinc/11/74/70/556117470.db2.gz KZSGPPFGIPRQNB-UHFFFAOYSA-N -1 3 462.959 1.983 50 30 JDEAHM CC([O-])=C1C=CC(=NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000137485677 569864946 /nfs/dbraw/zinc/86/49/46/569864946.db2.gz KAXXSSBUMPGRKL-GOSISDBHSA-N -1 3 457.551 1.735 50 30 JDEAHM CCc1nnc(NN=Cc2cc(I)cc(I)c2[O-])n1N ZINC000252598718 570084804 /nfs/dbraw/zinc/08/48/04/570084804.db2.gz DCQBLDVKGKUSCO-UHFFFAOYSA-N -1 3 498.066 1.915 50 30 JDEAHM C=CCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009404926 519196126 /nfs/dbraw/zinc/19/61/26/519196126.db2.gz PABRJUUAHRWKMP-AWQFTUOYSA-N -1 3 463.292 1.542 50 30 JDEAHM C=CCn1c(NN=Cc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009404926 519196136 /nfs/dbraw/zinc/19/61/36/519196136.db2.gz PABRJUUAHRWKMP-AWQFTUOYSA-N -1 3 463.292 1.542 50 30 JDEAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000009442678 525958003 /nfs/dbraw/zinc/95/80/03/525958003.db2.gz CVGREIWGMAREBQ-JLHYYAGUSA-N -1 3 452.492 1.862 50 30 JDEAHM [O-]c1cc(O)c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br ZINC000009057548 526334358 /nfs/dbraw/zinc/33/43/58/526334358.db2.gz GYPZRBWNQITGAZ-RGVLZGJSSA-N -1 3 480.323 1.165 50 30 JDEAHM [O-]c1cc(O)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1Br ZINC000009057548 526334364 /nfs/dbraw/zinc/33/43/64/526334364.db2.gz GYPZRBWNQITGAZ-RGVLZGJSSA-N -1 3 480.323 1.165 50 30 JDEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296508 526341107 /nfs/dbraw/zinc/34/11/07/526341107.db2.gz IXDISRVXXCZRGY-UDWIEESQSA-N -1 3 464.324 1.459 50 30 JDEAHM [O-]c1ccc(Br)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000009296508 526341114 /nfs/dbraw/zinc/34/11/14/526341114.db2.gz IXDISRVXXCZRGY-UDWIEESQSA-N -1 3 464.324 1.459 50 30 JDEAHM N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000009427798 526456937 /nfs/dbraw/zinc/45/69/37/526456937.db2.gz PGOHATIVOGTPOK-UHFFFAOYSA-N -1 3 458.456 1.485 50 30 JDEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014021397 555672968 /nfs/dbraw/zinc/67/29/68/555672968.db2.gz IVFONZDCUDBHOR-LBPRGKRZSA-N -1 3 469.545 1.068 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000012890218 195172383 /nfs/dbraw/zinc/17/23/83/195172383.db2.gz JCUCGAOUXVIPTB-UHFFFAOYSA-N -1 3 462.959 1.983 50 30 JDEAHM C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc([O-])c(C(=O)OC)c2)c1 ZINC000058202407 195373407 /nfs/dbraw/zinc/37/34/07/195373407.db2.gz IDYKUEDDPLEELX-UHFFFAOYSA-N -1 3 458.492 1.214 50 30 JDEAHM COc1cc([O-])c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1Br ZINC000016194734 522770688 /nfs/dbraw/zinc/77/06/88/522770688.db2.gz BWHSZCCPXWLKGZ-VXLYETTFSA-N -1 3 454.302 1.941 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000014701317 525405149 /nfs/dbraw/zinc/40/51/49/525405149.db2.gz FFNIBOGNFGQPMM-UHFFFAOYSA-N -1 3 458.540 1.133 50 30 JDEAHM CN(C)CCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)[C@]12c1ccccc1N(C)C2=O ZINC000102620390 535832869 /nfs/dbraw/zinc/83/28/69/535832869.db2.gz GJGRJXGTYBVKML-KEXKVVAXSA-N -1 3 477.517 1.962 50 30 JDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000017978923 556274127 /nfs/dbraw/zinc/27/41/27/556274127.db2.gz XPDAECSVQFHUHC-QGZVFWFLSA-N -1 3 463.556 1.298 50 30 JDEAHM CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000100910851 569775403 /nfs/dbraw/zinc/77/54/03/569775403.db2.gz BXMQOBALVZAYKB-GRDNDAEWSA-N -1 3 494.481 1.509 50 30 JDEAHM CC([O-])=C1C=CC(=NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000137485768 569864966 /nfs/dbraw/zinc/86/49/66/569864966.db2.gz KAXXSSBUMPGRKL-SFHVURJKSA-N -1 3 457.551 1.735 50 30 JDEAHM CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C12 ZINC000221544495 569883727 /nfs/dbraw/zinc/88/37/27/569883727.db2.gz BXMQOBALVZAYKB-CKEIUWERSA-N -1 3 494.481 1.509 50 30 JDEAHM