smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1[O-] ZINC000003305314 194274572 /nfs/dbraw/zinc/27/45/72/194274572.db2.gz DZSHLCOFOPWNCJ-NVNXTCNLSA-N -2 3 480.361 4.657 50 10 JJCAHL COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1[O-] ZINC000085876029 521895826 /nfs/dbraw/zinc/89/58/26/521895826.db2.gz SGMWSUODBKOMHN-UHFFFAOYSA-N -2 3 491.500 4.930 50 10 biogenic JJCAHL C[C@H]1C(=O)[C@@H](C)[C@H](c2c([O-])cccc2Br)N[C@H]1c1c([O-])cccc1Br ZINC000013512671 555483764 /nfs/dbraw/zinc/48/37/64/555483764.db2.gz XEGCGRZCWIFNHZ-AYBUMKCRSA-N -2 3 469.173 4.850 50 10 JJCAHL Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc([O-])c(Br)c2)C(=O)[N-]C1=S ZINC000033912966 569637475 /nfs/dbraw/zinc/63/74/75/569637475.db2.gz DTZOLYXQXLHEBW-GHXNOFRVSA-N -2 3 496.180 4.897 50 10 JJCAHL COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221385 569738859 /nfs/dbraw/zinc/73/88/59/569738859.db2.gz BKSMZAZQYIRROT-AWEZNQCLSA-N -2 3 482.872 4.631 50 10 biogenic JJCAHL O=[N+]([O-])c1ccc([N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000257347840 570152274 /nfs/dbraw/zinc/15/22/74/570152274.db2.gz VRNYBTKKXVYNNK-UHFFFAOYSA-N -2 3 488.394 4.817 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002978873 194192474 /nfs/dbraw/zinc/19/24/74/194192474.db2.gz JNTKBQPAXXMRQN-UHFFFAOYSA-N -2 3 472.371 4.641 50 10 JJCAHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000016694243 520895080 /nfs/dbraw/zinc/89/50/80/520895080.db2.gz YRVQTAROGUVICU-JCMHNJIXSA-N -2 3 466.950 4.859 50 10 JJCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc(OC)c(OC)c2)c1[O-] ZINC000012372130 521756989 /nfs/dbraw/zinc/75/69/89/521756989.db2.gz LJMASYGRXBWCSK-UHFFFAOYSA-N -2 3 492.571 4.608 50 10 JJCAHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100535468 569763878 /nfs/dbraw/zinc/76/38/78/569763878.db2.gz GRZFYHOUXKAXSB-JWGURIENSA-N -2 3 476.558 4.523 50 10 JJCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2cc(OC)ccc2OC)c1[O-] ZINC000012372129 521756850 /nfs/dbraw/zinc/75/68/50/521756850.db2.gz WKXYWUABNFDMGL-UHFFFAOYSA-N -2 3 492.571 4.608 50 10 JJCAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000006034769 554500606 /nfs/dbraw/zinc/50/06/06/554500606.db2.gz CNQNSJZWRAKGCN-KQWNVCNZSA-N -2 3 460.559 4.823 50 10 JJCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013787919 555619697 /nfs/dbraw/zinc/61/96/97/555619697.db2.gz GOSURHXZEBZUIP-SFHLNBCPSA-N -2 3 473.287 4.889 50 10 JJCAHL C[C@H]1C(=O)[C@@H](C)[C@@H](c2c([O-])cccc2Br)N[C@@H]1c1c([O-])cccc1Br ZINC000033909266 569637313 /nfs/dbraw/zinc/63/73/13/569637313.db2.gz XEGCGRZCWIFNHZ-JXDQDEQISA-N -2 3 469.173 4.850 50 10 JJCAHL O=C1C[C@H](c2ccc(F)c(F)c2F)c2c(c([O-])c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096117524 569735778 /nfs/dbraw/zinc/73/57/78/569735778.db2.gz GLDACDMBZVXPOM-GFCCVEGCSA-N -2 3 454.356 4.730 50 10 JJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1[O-] ZINC000038166662 569799760 /nfs/dbraw/zinc/79/97/60/569799760.db2.gz PDKZBJZVHPECSC-NVNXTCNLSA-N -2 3 459.296 4.677 50 10 JJCAHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103872622 569838728 /nfs/dbraw/zinc/83/87/28/569838728.db2.gz GRZFYHOUXKAXSB-CJLVFECKSA-N -2 3 476.558 4.523 50 10 JJCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000245240473 570058155 /nfs/dbraw/zinc/05/81/55/570058155.db2.gz VYFPVLLDAYUNLQ-LGVFNWMJSA-N -2 3 491.525 4.920 50 10 JJCAHL C[C@H]1C(=O)[C@@H](C)[C@H](c2c([O-])cccc2Br)N[C@@H]1c1c([O-])cccc1Br ZINC000002300563 194159359 /nfs/dbraw/zinc/15/93/59/194159359.db2.gz XEGCGRZCWIFNHZ-AKTMJFKJSA-N -2 3 469.173 4.850 50 10 JJCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1ccc(F)cc1 ZINC000012605740 195051225 /nfs/dbraw/zinc/05/12/25/195051225.db2.gz REABVWYNWTXJBU-UHFFFAOYSA-N -2 3 475.350 4.734 50 10 JJCAHL O=S(=O)([N-]c1cc(Sc2nnnn2-c2ccccc2)c([O-])c2ccccc12)c1ccc(F)cc1 ZINC000008871863 554767803 /nfs/dbraw/zinc/76/78/03/554767803.db2.gz LWCZLCLHDBQJEW-UHFFFAOYSA-N -2 3 493.545 4.612 50 10 JJCAHL COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1[O-] ZINC000085877289 569716084 /nfs/dbraw/zinc/71/60/84/569716084.db2.gz SNYHLYQZZQUQBR-UHFFFAOYSA-N -2 3 477.473 4.540 50 10 biogenic JJCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cccc(Cl)c1F)CC(=O)O2 ZINC000096222072 569739325 /nfs/dbraw/zinc/73/93/25/569739325.db2.gz SFPQIPVOTZKAFM-NSHDSACASA-N -2 3 484.819 4.516 50 10 biogenic JJCAHL O=C([O-])CCSc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1[O-] ZINC000008870698 554765623 /nfs/dbraw/zinc/76/56/23/554765623.db2.gz GRISDDUMMRDKDQ-UHFFFAOYSA-N -3 3 482.377 4.676 50 10 JJCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1 ZINC000014165992 555718704 /nfs/dbraw/zinc/71/87/04/555718704.db2.gz CAUHZNDABWGTCE-DPLHUUCSSA-N -2 3 491.525 4.920 50 10 JJCAHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)cc1 ZINC000008575142 569591914 /nfs/dbraw/zinc/59/19/14/569591914.db2.gz NXCLLMMVOBXIRV-LFVJCYFKSA-N -2 3 490.585 4.831 50 10 JJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000059861590 569607955 /nfs/dbraw/zinc/60/79/55/569607955.db2.gz CNJNQXULPDLIPE-MLPAPPSSSA-N -2 3 465.687 4.714 50 10 JJCAHL O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc([O-])c(Cl)c2)CC(=O)O1 ZINC000096115031 569734007 /nfs/dbraw/zinc/73/40/07/569734007.db2.gz LZPZNFZWCPSHGY-CYBMUJFWSA-N -2 3 450.830 4.671 50 10 biogenic JJCAHL O=C1C[C@H](c2ccc([O-])c(Cl)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115031 569734008 /nfs/dbraw/zinc/73/40/08/569734008.db2.gz LZPZNFZWCPSHGY-CYBMUJFWSA-N -2 3 450.830 4.671 50 10 biogenic JJCAHL COC(=O)C[C@H](c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)C1=Cc2ccccc2OC1 ZINC000096220932 569738614 /nfs/dbraw/zinc/73/86/14/569738614.db2.gz ZRESDDGKBKRJFQ-SFHVURJKSA-N -2 3 486.476 4.700 50 10 biogenic JJCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cccc(Cl)c1F)CC(=O)O2 ZINC000096222074 569739284 /nfs/dbraw/zinc/73/92/84/569739284.db2.gz SFPQIPVOTZKAFM-LLVKDONJSA-N -2 3 484.819 4.516 50 10 biogenic JJCAHL CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1[O-] ZINC000096669496 569742803 /nfs/dbraw/zinc/74/28/03/569742803.db2.gz DZSHLCOFOPWNCJ-OVCLIPMQSA-N -2 3 480.361 4.657 50 10 JJCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000111478895 569860975 /nfs/dbraw/zinc/86/09/75/569860975.db2.gz VYFPVLLDAYUNLQ-PQNGQFLHSA-N -2 3 491.525 4.920 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc3c2O)cc1 ZINC000000948872 553879885 /nfs/dbraw/zinc/87/98/85/553879885.db2.gz TXRGUYNHCZZWED-UHFFFAOYSA-N -2 3 482.583 4.764 50 10 JJCAHL COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221937 569739228 /nfs/dbraw/zinc/73/92/28/569739228.db2.gz JWEVBKSWKXIJFI-ZDUSSCGKSA-N -2 3 486.398 4.689 50 10 biogenic JJCAHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102761219 569822031 /nfs/dbraw/zinc/82/20/31/569822031.db2.gz YRJJLAGRSUMRBJ-RZUBCFFCSA-N -2 3 485.323 4.759 50 10 JJCAHL Cc1ccc(S(=O)(=O)c2c(C)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1 ZINC000001062688 194012703 /nfs/dbraw/zinc/01/27/03/194012703.db2.gz NKPKFCWKSRJYIE-UHFFFAOYSA-N -2 3 465.980 4.604 50 10 aggregator JJCAHL CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1[O-] ZINC000002996529 194197918 /nfs/dbraw/zinc/19/79/18/194197918.db2.gz RGJHZHZNYGMNOJ-QPEQYQDCSA-N -2 3 499.239 4.600 50 10 JJCAHL COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C(C)C)c2[O-])cc1 ZINC000003620712 194342035 /nfs/dbraw/zinc/34/20/35/194342035.db2.gz YYCWCDCZBCISSC-UHFFFAOYSA-N -2 3 496.006 4.811 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)ccc1O ZINC000006142941 519749493 /nfs/dbraw/zinc/74/94/93/519749493.db2.gz LKHDLKHHHHINOD-HXUWFJFHSA-N -2 3 495.475 4.513 50 10 JJCAHL COC(=O)c1c(C)sc(C(=C(O)c2ccc(F)cc2)c2sc(C)c(C(=O)OC)c2[O-])c1[O-] ZINC000012372120 521756745 /nfs/dbraw/zinc/75/67/45/521756745.db2.gz POMUPURPNDBSMY-UHFFFAOYSA-N -2 3 478.519 4.565 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000000997101 553897915 /nfs/dbraw/zinc/89/79/15/553897915.db2.gz UXGAJHKGYFBERI-UHFFFAOYSA-N -2 3 471.387 4.903 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(Sc3nnc4c5ccccc5[nH]c4n3)c2)cc1 ZINC000001896472 554001688 /nfs/dbraw/zinc/00/16/88/554001688.db2.gz YLMITAAPQSPPEU-UHFFFAOYSA-N -2 3 477.571 4.781 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc3ccccc32)ccc1[O-] ZINC000006023905 554500592 /nfs/dbraw/zinc/50/05/92/554500592.db2.gz NBCJHBXLFILMNJ-FQEVSTJZSA-N -3 3 495.475 4.513 50 10 JJCAHL C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000017086070 556216016 /nfs/dbraw/zinc/21/60/16/556216016.db2.gz LTHSJUQMUMNPNL-NPMWZIQKSA-N -2 3 488.201 4.663 50 10 JJCAHL C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000017086068 556216027 /nfs/dbraw/zinc/21/60/27/556216027.db2.gz LTHSJUQMUMNPNL-BAHMLBHCSA-N -2 3 488.201 4.663 50 10 JJCAHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000018083288 556285140 /nfs/dbraw/zinc/28/51/40/556285140.db2.gz DOVLZKJTLDKJJC-XQNSMLJCSA-N -2 3 490.585 4.831 50 10 JJCAHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cc2)cc1 ZINC000008575139 569592032 /nfs/dbraw/zinc/59/20/32/569592032.db2.gz MFATVWKLGYOUHB-PCLIKHOPSA-N -2 3 490.585 4.831 50 10 JJCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 ZINC000000638542 553722695 /nfs/dbraw/zinc/72/26/95/553722695.db2.gz DCKZGFRFXGBGOQ-UHFFFAOYSA-N -2 3 457.360 4.595 50 10 JJCAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])cc2Sc2nc3ccccc3s2)c1 ZINC000002858535 554384964 /nfs/dbraw/zinc/38/49/64/554384964.db2.gz ILGFHGLCLIHPGI-UHFFFAOYSA-N -3 3 458.542 4.652 50 10 JJCAHL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1 ZINC000002866616 554392028 /nfs/dbraw/zinc/39/20/28/554392028.db2.gz CXULTUJYCXFFAJ-UHFFFAOYSA-N -2 3 474.585 4.971 50 10 JJCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(-c3c(O)ccc4ccccc43)c2)cc1[N+](=O)[O-] ZINC000008833769 554731223 /nfs/dbraw/zinc/73/12/23/554731223.db2.gz QJBONYGBCNPQEZ-UHFFFAOYSA-N -2 3 466.471 4.636 50 10 JJCAHL COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCC(C(=O)[O-])CC4)c3oc2C(F)(F)F)c1 ZINC000094993348 569721464 /nfs/dbraw/zinc/72/14/64/569721464.db2.gz SQICMLNUKNFBKB-UHFFFAOYSA-N -2 3 493.434 4.615 50 10 JJCAHL COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221939 569739289 /nfs/dbraw/zinc/73/92/89/569739289.db2.gz JWEVBKSWKXIJFI-CYBMUJFWSA-N -2 3 486.398 4.689 50 10 biogenic JJCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccc(F)cc1 ZINC000012605778 195051497 /nfs/dbraw/zinc/05/14/97/195051497.db2.gz TZRPJAYGWONDTJ-UHFFFAOYSA-N -2 3 456.520 4.581 50 10 JJCAHL COc1ccccc1[N-]S(=O)(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)ccc1C ZINC000009492358 555272207 /nfs/dbraw/zinc/27/22/07/555272207.db2.gz NFWIXARUZBBPJG-PGMHBOJBSA-N -2 3 476.558 4.523 50 10 JJCAHL C[C@H]1C(=O)[C@@H](C)[C@@H](c2c([O-])cccc2Br)N[C@H]1c1c([O-])cccc1Br ZINC000013512664 555483793 /nfs/dbraw/zinc/48/37/93/555483793.db2.gz XEGCGRZCWIFNHZ-MOGXELDJSA-N -2 3 469.173 4.850 50 10 JJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1[O-] ZINC000038168791 569799763 /nfs/dbraw/zinc/79/97/63/569799763.db2.gz QQPBZEDWBSPGTH-ZSOIEALJSA-N -2 3 459.296 4.677 50 10 JJCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102759810 569821733 /nfs/dbraw/zinc/82/17/33/569821733.db2.gz GOSURHXZEBZUIP-IRFCIJBXSA-N -2 3 473.287 4.889 50 10 JJCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000006142798 525082337 /nfs/dbraw/zinc/08/23/37/525082337.db2.gz ULINTDCKCSRQQL-UHFFFAOYSA-N -2 3 489.556 4.871 50 10 JJCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(-c2c(O)ccc3ccccc32)c1 ZINC000006142750 526087097 /nfs/dbraw/zinc/08/70/97/526087097.db2.gz FFPPSCFRDZQUSD-UHFFFAOYSA-N -2 3 450.472 4.935 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nnnn3-c3ccccc3)c([O-])c3ccccc23)cc1 ZINC000002883581 554404936 /nfs/dbraw/zinc/40/49/36/554404936.db2.gz JKAAYRGQCFFKCH-UHFFFAOYSA-N -2 3 489.582 4.782 50 10 JJCAHL O=C1C[C@@H](c2ccc(F)c(F)c2F)c2c(c([O-])c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096117523 569735760 /nfs/dbraw/zinc/73/57/60/569735760.db2.gz GLDACDMBZVXPOM-LBPRGKRZSA-N -2 3 454.356 4.730 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)ccc1O ZINC000006142940 519750784 /nfs/dbraw/zinc/75/07/84/519750784.db2.gz LKHDLKHHHHINOD-FQEVSTJZSA-N -2 3 495.475 4.513 50 10 JJCAHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1 ZINC000006142938 527395042 /nfs/dbraw/zinc/39/50/42/527395042.db2.gz BZSARYWBOCAOOV-UHFFFAOYSA-N -2 3 459.530 4.862 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc3ccccc32)ccc1[O-] ZINC000006023906 554500506 /nfs/dbraw/zinc/50/05/06/554500506.db2.gz NBCJHBXLFILMNJ-HXUWFJFHSA-N -3 3 495.475 4.513 50 10 JJCAHL C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000017086071 556216148 /nfs/dbraw/zinc/21/61/48/556216148.db2.gz LTHSJUQMUMNPNL-WDDATRMLSA-N -2 3 488.201 4.663 50 10 JJCAHL COC(=O)C[C@H](c1ccc(SC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221756 569738965 /nfs/dbraw/zinc/73/89/65/569738965.db2.gz NKHGRSSWPYOSKU-QGZVFWFLSA-N -2 3 478.522 4.994 50 10 biogenic JJCAHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)cc1 ZINC000100031442 569751585 /nfs/dbraw/zinc/75/15/85/569751585.db2.gz YGXDTZBAWIOOJN-HZHRSRAPSA-N -2 3 496.976 4.868 50 10 JJCAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000100507668 569763160 /nfs/dbraw/zinc/76/31/60/569763160.db2.gz CNQNSJZWRAKGCN-XQNSMLJCSA-N -2 3 460.559 4.823 50 10 JJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1[O-] ZINC000038168061 569799805 /nfs/dbraw/zinc/79/98/05/569799805.db2.gz PCESNJFPFLDHJX-XFFZJAGNSA-N -2 3 465.687 4.714 50 10 JJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-] ZINC000038189030 569800657 /nfs/dbraw/zinc/80/06/57/569800657.db2.gz CAHOJNAGXQWRRS-QPEQYQDCSA-N -2 3 465.687 4.714 50 10 JJCAHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)cc1 ZINC000103883822 569838742 /nfs/dbraw/zinc/83/87/42/569838742.db2.gz NXCLLMMVOBXIRV-JLPGSUDCSA-N -2 3 490.585 4.831 50 10 JJCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000108504308 569859541 /nfs/dbraw/zinc/85/95/41/569859541.db2.gz VYFPVLLDAYUNLQ-DPLHUUCSSA-N -2 3 491.525 4.920 50 10 JJCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000001050209 194009890 /nfs/dbraw/zinc/00/98/90/194009890.db2.gz YEUZVAJMHOIFNV-UHFFFAOYSA-N -2 3 496.006 4.811 50 10 JJCAHL CC(C)c1cc([N-]S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000003620707 194342001 /nfs/dbraw/zinc/34/20/01/194342001.db2.gz NICATWXSJHFSTH-UHFFFAOYSA-N -2 3 465.980 4.803 50 10 JJCAHL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Cl)c1[O-] ZINC000016156485 520622124 /nfs/dbraw/zinc/62/21/24/520622124.db2.gz YICMUIWUGSLWQI-WZUFQYTHSA-N -2 3 489.233 4.783 50 10 JJCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1[O-] ZINC000001185870 520629894 /nfs/dbraw/zinc/62/98/94/520629894.db2.gz AJGJVGCTLRZFRZ-UXBLZVDNSA-N -2 3 471.749 4.582 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000000856443 553800355 /nfs/dbraw/zinc/80/03/55/553800355.db2.gz ULOOCXGVHWNEEI-UHFFFAOYSA-N -2 3 465.980 4.604 50 10 JJCAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000100148914 569754040 /nfs/dbraw/zinc/75/40/40/569754040.db2.gz IECNLXRLFZOUJH-PXLXIMEGSA-N -2 3 466.950 4.859 50 10 JJCAHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102761217 569822088 /nfs/dbraw/zinc/82/20/88/569822088.db2.gz YRJJLAGRSUMRBJ-JAXLGGSGSA-N -2 3 485.323 4.759 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1[O-] ZINC000006214594 554520155 /nfs/dbraw/zinc/52/01/55/554520155.db2.gz KQXMXHNWINRMCO-LJQANCHMSA-N -3 3 495.475 4.513 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1O ZINC000006214594 554520156 /nfs/dbraw/zinc/52/01/56/554520156.db2.gz KQXMXHNWINRMCO-LJQANCHMSA-N -2 3 495.475 4.513 50 10 JJCAHL COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221500 569738815 /nfs/dbraw/zinc/73/88/15/569738815.db2.gz NECWPYLLBNSCOS-AWEZNQCLSA-N -2 3 468.408 4.550 50 10 biogenic JJCAHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000245329242 570066142 /nfs/dbraw/zinc/06/61/42/570066142.db2.gz YRJJLAGRSUMRBJ-KCZVDYSFSA-N -2 3 485.323 4.759 50 10 JJCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000008659800 520892634 /nfs/dbraw/zinc/89/26/34/520892634.db2.gz REOYEQVTPPESDE-JLPGSUDCSA-N -2 3 460.559 4.823 50 10 JJCAHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)cc1 ZINC000014920977 524691006 /nfs/dbraw/zinc/69/10/06/524691006.db2.gz WDGJVJHAUQOEEB-HAHDFKILSA-N -2 3 496.976 4.868 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c3ccccc23)cc1 ZINC000000823286 553786930 /nfs/dbraw/zinc/78/69/30/553786930.db2.gz PZICGMWFHYWVJM-UHFFFAOYSA-N -2 3 467.568 4.796 50 10 JJCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013787921 555619741 /nfs/dbraw/zinc/61/97/41/555619741.db2.gz GOSURHXZEBZUIP-SVFBPWRDSA-N -2 3 473.287 4.889 50 10 JJCAHL O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccc([O-])c(Cl)c2)CC(=O)O1 ZINC000096115030 569734031 /nfs/dbraw/zinc/73/40/31/569734031.db2.gz LZPZNFZWCPSHGY-ZDUSSCGKSA-N -2 3 450.830 4.671 50 10 biogenic JJCAHL O=C1C[C@@H](c2ccc([O-])c(Cl)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115030 569734032 /nfs/dbraw/zinc/73/40/32/569734032.db2.gz LZPZNFZWCPSHGY-ZDUSSCGKSA-N -2 3 450.830 4.671 50 10 biogenic JJCAHL COC(=O)C[C@@H](c1ccc(OC)c(Cl)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221143 569738693 /nfs/dbraw/zinc/73/86/93/569738693.db2.gz XZZWBWLFUWRLLB-HNNXBMFYSA-N -2 3 496.899 4.934 50 10 biogenic JJCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000038168610 569799774 /nfs/dbraw/zinc/79/97/74/569799774.db2.gz HGUOERVZZSOWQC-WMZJFQQLSA-N -2 3 486.105 4.977 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1[O-] ZINC000006214558 554520036 /nfs/dbraw/zinc/52/00/36/554520036.db2.gz KQXMXHNWINRMCO-IBGZPJMESA-N -3 3 495.475 4.513 50 10 JJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1O ZINC000006214558 554520039 /nfs/dbraw/zinc/52/00/39/554520039.db2.gz KQXMXHNWINRMCO-IBGZPJMESA-N -2 3 495.475 4.513 50 10 JJCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(-c3c(O)ccc4ccccc43)c2)cc1[N+](=O)[O-] ZINC000008974218 554845814 /nfs/dbraw/zinc/84/58/14/554845814.db2.gz ASQVCECTGXXFDB-UHFFFAOYSA-N -2 3 450.472 4.935 50 10 JJCAHL C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000017086069 556216164 /nfs/dbraw/zinc/21/61/64/556216164.db2.gz LTHSJUQMUMNPNL-XHLQUELWSA-N -2 3 488.201 4.663 50 10 JJCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1ccc(F)cc1Cl)CC(=O)O2 ZINC000096220994 569738618 /nfs/dbraw/zinc/73/86/18/569738618.db2.gz GRHYIKSMLZFBBL-GFCCVEGCSA-N -2 3 484.819 4.516 50 10 biogenic JJCAHL COC(=O)C[C@H](c1ccc(OC)c(Cl)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221142 569738696 /nfs/dbraw/zinc/73/86/96/569738696.db2.gz XZZWBWLFUWRLLB-OAHLLOKOSA-N -2 3 496.899 4.934 50 10 biogenic JJCAHL COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221754 569739055 /nfs/dbraw/zinc/73/90/55/569739055.db2.gz NKHGRSSWPYOSKU-KRWDZBQOSA-N -2 3 478.522 4.994 50 10 biogenic JJCAHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000230037843 570043874 /nfs/dbraw/zinc/04/38/74/570043874.db2.gz YRJJLAGRSUMRBJ-TUNNFDKTSA-N -2 3 485.323 4.759 50 10 JJCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc(OC)cc2)c1[O-] ZINC000012372133 521757414 /nfs/dbraw/zinc/75/74/14/521757414.db2.gz MTTFOBDDUMNIJB-UHFFFAOYSA-N -2 3 462.545 4.600 50 10 JJCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000043773491 526379340 /nfs/dbraw/zinc/37/93/40/526379340.db2.gz VYFPVLLDAYUNLQ-ZFGGDYGUSA-N -2 3 491.525 4.920 50 10 JJCAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002866528 554392054 /nfs/dbraw/zinc/39/20/54/554392054.db2.gz UPSLYCUVNKUACH-UHFFFAOYSA-N -3 3 458.542 4.652 50 10 JJCAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002866528 554392055 /nfs/dbraw/zinc/39/20/55/554392055.db2.gz UPSLYCUVNKUACH-UHFFFAOYSA-N -2 3 458.542 4.652 50 10 JJCAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000016671746 556150061 /nfs/dbraw/zinc/15/00/61/556150061.db2.gz IECNLXRLFZOUJH-JCMHNJIXSA-N -2 3 466.950 4.859 50 10 JJCAHL COC(=O)C[C@@H](c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)C1=Cc2ccccc2OC1 ZINC000096220931 569738644 /nfs/dbraw/zinc/73/86/44/569738644.db2.gz ZRESDDGKBKRJFQ-GOSISDBHSA-N -2 3 486.476 4.700 50 10 biogenic JJCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1ccc(F)cc1Cl)CC(=O)O2 ZINC000096220993 569738679 /nfs/dbraw/zinc/73/86/79/569738679.db2.gz GRHYIKSMLZFBBL-LBPRGKRZSA-N -2 3 484.819 4.516 50 10 biogenic JJCAHL COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221387 569738841 /nfs/dbraw/zinc/73/88/41/569738841.db2.gz BKSMZAZQYIRROT-CQSZACIVSA-N -2 3 482.872 4.631 50 10 biogenic JJCAHL COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221502 569739060 /nfs/dbraw/zinc/73/90/60/569739060.db2.gz NECWPYLLBNSCOS-CQSZACIVSA-N -2 3 468.408 4.550 50 10 biogenic JJCAHL O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc([O-])c(Br)c1 ZINC000038167607 569799757 /nfs/dbraw/zinc/79/97/57/569799757.db2.gz DDZMVXUWRKMTAW-YHYXMXQVSA-N -2 3 456.079 4.968 50 10 JJCAHL