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-])c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(F)cc1Cl ZINC001259219881 960679062 /nfs/dbraw/zinc/67/90/62/960679062.db2.gz IZDMCVURAQLSHL-UHFFFAOYSA-N -3 1 380.180 3.337 20 10 GGCDML Cc1cc(NC(=O)NCc2cccc(Br)c2[O-])ccc1C(=O)[O-] ZINC001605201945 972937167 /nfs/dbraw/zinc/93/71/67/972937167.db2.gz HQQOLBRATPEXNF-UHFFFAOYSA-N -2 1 379.210 3.483 20 10 GGCDML O=C([O-])C[C@H]1CSCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708089421 977415650 /nfs/dbraw/zinc/41/56/50/977415650.db2.gz MEYDSSIZKVCJGP-JTQLQIEISA-N -2 1 380.691 3.200 20 10 GGCDML O=C([O-])c1cc(F)cc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000758163210 978703808 /nfs/dbraw/zinc/70/38/08/978703808.db2.gz OXSVOXGCBOEBFW-UHFFFAOYSA-N -2 1 380.180 3.337 20 10 GGCDML COc1c([O-])c(CN2CCc3[nH]c4ccc(C(=O)[O-])cc4c3C2)ccc1[N+](=O)[O-] ZINC001599344864 997985755 /nfs/dbraw/zinc/98/57/55/997985755.db2.gz ABXLKXDOYDHILB-UHFFFAOYSA-N -2 1 397.387 3.047 20 10 GGCDML CN(CC(C)(C)C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000267517983 565120390 /nfs/dbraw/zinc/12/03/90/565120390.db2.gz ODDPMCFMQQHXBA-UHFFFAOYSA-N -2 1 382.507 3.373 20 10 GGCDML CC(C)[C@H](C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000271208998 565242361 /nfs/dbraw/zinc/24/23/61/565242361.db2.gz LDKWEWCZFMWDHI-LBPRGKRZSA-N -2 1 382.507 3.371 20 10 GGCDML CC(C)[C@@H](C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000271208997 565242762 /nfs/dbraw/zinc/24/27/62/565242762.db2.gz LDKWEWCZFMWDHI-GFCCVEGCSA-N -2 1 382.507 3.371 20 10 GGCDML O=C1CCCc2cc(S(=O)(=O)Nc3cc(Cl)c(O)cc3F)ccc2N1 ZINC000377142054 565467534 /nfs/dbraw/zinc/46/75/34/565467534.db2.gz PRMOPMDKFCSKCQ-UHFFFAOYSA-N -2 1 384.816 3.260 20 10 GGCDML C[C@@H]1[C@@H](C)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175269544 565689099 /nfs/dbraw/zinc/68/90/99/565689099.db2.gz HYPHCUFSCHBCOQ-NWDGAFQWSA-N -2 1 380.491 3.125 20 10 GGCDML CCC1(C)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000291076305 566204173 /nfs/dbraw/zinc/20/41/73/566204173.db2.gz NOWRQASZLIRLAM-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML C[C@@H]1C[C@H](C)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000176954030 1428529430 /nfs/dbraw/zinc/52/94/30/1428529430.db2.gz MKDLFTYMVGSSCD-BETUJISGSA-N -2 1 394.518 3.373 20 10 GGCDML O=C(NCc1ccsc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000177061996 1428573925 /nfs/dbraw/zinc/57/39/25/1428573925.db2.gz ZPLLQTSCHHSWAE-UHFFFAOYSA-N -2 1 394.499 3.246 20 10 GGCDML CC(=O)c1cc(Cl)cc(CN(C)Cc2nc(=O)c3sccc3[n-]2)c1[O-] ZINC000131636885 1416588239 /nfs/dbraw/zinc/58/82/39/1416588239.db2.gz AHUYJWIDXKGUDS-UHFFFAOYSA-N -2 1 377.853 3.178 20 10 GGCDML O=C(NCCC1CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000153194405 1422388284 /nfs/dbraw/zinc/38/82/84/1422388284.db2.gz KLSVBZZYNSSIDM-UHFFFAOYSA-N -2 1 380.491 3.175 20 10 GGCDML Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)c(C)c(C)c1O ZINC000274732224 1435088235 /nfs/dbraw/zinc/08/82/35/1435088235.db2.gz BEUKVWTWPJPEDC-UHFFFAOYSA-N -2 1 391.445 3.166 20 10 GGCDML COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c(Cl)c1Cl ZINC000776434181 978748240 /nfs/dbraw/zinc/74/82/40/978748240.db2.gz AAZDHGKWBMHLMF-UHFFFAOYSA-N -2 1 392.216 3.207 20 10 GGCDML C[C@H](Oc1ccc(NC(=O)NCc2cccc(Cl)c2[O-])cc1F)C(=O)[O-] ZINC001593632292 995919870 /nfs/dbraw/zinc/91/98/70/995919870.db2.gz SXRMRNVYYWYDIO-VIFPVBQESA-N -2 1 382.775 3.358 20 10 GGCDML COCCOc1cc(C(=O)[O-])ccc1NC(=O)NCc1cccc(Cl)c1[O-] ZINC001599255172 998298013 /nfs/dbraw/zinc/29/80/13/998298013.db2.gz HTVCZRBDMSMTFU-UHFFFAOYSA-N -2 1 394.811 3.091 20 10 GGCDML CC[C@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000153150335 564986188 /nfs/dbraw/zinc/98/61/88/564986188.db2.gz KLBDJUBYDKYIPO-LBPRGKRZSA-N -2 1 380.491 3.127 20 10 GGCDML CCN(CC1CC1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000156218199 565075790 /nfs/dbraw/zinc/07/57/90/565075790.db2.gz BMXYVPXHDYRMNJ-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML CC(F)(F)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000295670752 565280153 /nfs/dbraw/zinc/28/01/53/565280153.db2.gz XBJILEUTLCRPAA-UHFFFAOYSA-N -2 1 390.433 3.030 20 10 GGCDML C[C@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@H]1C ZINC000175269577 565689307 /nfs/dbraw/zinc/68/93/07/565689307.db2.gz HYPHCUFSCHBCOQ-RYUDHWBXSA-N -2 1 380.491 3.125 20 10 GGCDML C[C@@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@@H]1C ZINC000175269528 565689352 /nfs/dbraw/zinc/68/93/52/565689352.db2.gz HYPHCUFSCHBCOQ-VXGBXAGGSA-N -2 1 380.491 3.125 20 10 GGCDML O=C([O-])[C@H]1CC12CC[NH+](Cc1c([O-])ccc(C(=O)c3ccccc3)c1[O-])CC2 ZINC000740308015 600281729 /nfs/dbraw/zinc/28/17/29/600281729.db2.gz RPXLKWAZAUPIJO-QGZVFWFLSA-N -2 1 381.428 3.016 20 10 GGCDML O=C(NC1CCCCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000176940069 1428526547 /nfs/dbraw/zinc/52/65/47/1428526547.db2.gz RIJMGTPCIVNWFO-UHFFFAOYSA-N -2 1 380.491 3.317 20 10 GGCDML CN(Cc1ccco1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000176943022 1428527548 /nfs/dbraw/zinc/52/75/48/1428527548.db2.gz ZPYKMLFFQWGOSP-UHFFFAOYSA-N -2 1 392.458 3.120 20 10 GGCDML C[C@H]1C[C@H](C)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000176954042 1428529706 /nfs/dbraw/zinc/52/97/06/1428529706.db2.gz MKDLFTYMVGSSCD-STQMWFEESA-N -2 1 394.518 3.373 20 10 GGCDML C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CCC1 ZINC000152522303 1422130474 /nfs/dbraw/zinc/13/04/74/1422130474.db2.gz PVVSJMGZGDLJJX-NSHDSACASA-N -2 1 380.491 3.173 20 10 GGCDML C[C@@H]1CC[C@@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000179798896 1429572001 /nfs/dbraw/zinc/57/20/01/1429572001.db2.gz OMSWYEMZGKQUKR-VXGBXAGGSA-N -2 1 380.491 3.268 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@H]2CCC[C@@H]2C1 ZINC000155174128 1423213069 /nfs/dbraw/zinc/21/30/69/1423213069.db2.gz DBMUWEGOEYTYLJ-CHWSQXEVSA-N -2 1 392.502 3.127 20 10 GGCDML CN(CC1CCC1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175228202 1427613334 /nfs/dbraw/zinc/61/33/34/1427613334.db2.gz ATFXHJJDXUXZJJ-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML CCOc1ccc(-c2nn[n-]n2)cc1NCc1cccc(Br)c1O ZINC000825631757 1441602148 /nfs/dbraw/zinc/60/21/48/1441602148.db2.gz FRLOVNRTJZKRDK-UHFFFAOYSA-N -2 1 390.241 3.346 20 10 GGCDML Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000737225881 1450335649 /nfs/dbraw/zinc/33/56/49/1450335649.db2.gz JXPNEWNANQNCKE-UHFFFAOYSA-N -2 1 398.473 3.099 20 10 GGCDML CC(C)OCc1cc([N-]S(=O)(=O)c2cc(Cl)ccc2C(=O)[O-])ccc1O ZINC001591730830 975700262 /nfs/dbraw/zinc/70/02/62/975700262.db2.gz FLOJWGFHDQMAQE-UHFFFAOYSA-N -2 1 399.852 3.470 20 10 GGCDML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(Cl)c1 ZINC000808113722 978851690 /nfs/dbraw/zinc/85/16/90/978851690.db2.gz HNWSEQUDPLHKIW-UHFFFAOYSA-N -3 1 380.180 3.337 20 10 GGCDML C[C@@H](Oc1ccc(NC(=O)NCc2cccc(Cl)c2[O-])cc1F)C(=O)[O-] ZINC001593632291 995919650 /nfs/dbraw/zinc/91/96/50/995919650.db2.gz SXRMRNVYYWYDIO-SECBINFHSA-N -2 1 382.775 3.358 20 10 GGCDML COc1cc(NC(=O)NCc2cccc(Br)c2[O-])ccc1C(=O)[O-] ZINC001599440132 997916833 /nfs/dbraw/zinc/91/68/33/997916833.db2.gz PFXHUKNMMZRYJJ-UHFFFAOYSA-N -2 1 395.209 3.183 20 10 GGCDML CN(CCC1CC1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000154003744 565022006 /nfs/dbraw/zinc/02/20/06/565022006.db2.gz MXZOQGBJUAVLPU-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)[O-] ZINC000832900150 600684379 /nfs/dbraw/zinc/68/43/79/600684379.db2.gz ZTFBHCSESWDVCC-UHFFFAOYSA-N -2 1 375.324 3.218 20 10 GGCDML C[C@@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000093901567 1410281775 /nfs/dbraw/zinc/28/17/75/1410281775.db2.gz XZNSVXUQEVTCGY-GFCCVEGCSA-N -2 1 380.491 3.269 20 10 GGCDML O=C(NCc1ccccc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000176939488 1428526154 /nfs/dbraw/zinc/52/61/54/1428526154.db2.gz CGIDJFBCAULLLK-UHFFFAOYSA-N -2 1 388.470 3.185 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@@H]2CCC[C@H]2C1 ZINC000155174255 1423213378 /nfs/dbraw/zinc/21/33/78/1423213378.db2.gz DBMUWEGOEYTYLJ-STQMWFEESA-N -2 1 392.502 3.127 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCCC2(CC2)C1 ZINC000184134812 1430845847 /nfs/dbraw/zinc/84/58/47/1430845847.db2.gz ALRSWBKLCBRMNJ-UHFFFAOYSA-N -2 1 392.502 3.271 20 10 GGCDML O=C([O-])C[C@@H]1CSCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708089424 977415829 /nfs/dbraw/zinc/41/58/29/977415829.db2.gz MEYDSSIZKVCJGP-SNVBAGLBSA-N -2 1 380.691 3.200 20 10 GGCDML CC(C)OCc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)ccc1O ZINC000811704679 978855731 /nfs/dbraw/zinc/85/57/31/978855731.db2.gz ITLRZARBPHQQPK-UHFFFAOYSA-N -2 1 399.852 3.470 20 10 GGCDML CC[C@@H](C)CN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175227355 565685979 /nfs/dbraw/zinc/68/59/79/565685979.db2.gz URIDBSMRXCCMMI-GFCCVEGCSA-N -2 1 382.507 3.373 20 10 GGCDML CC[C@H](C)CN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175227371 565686167 /nfs/dbraw/zinc/68/61/67/565686167.db2.gz URIDBSMRXCCMMI-LBPRGKRZSA-N -2 1 382.507 3.373 20 10 GGCDML CC1(C)CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000175258972 565688119 /nfs/dbraw/zinc/68/81/19/565688119.db2.gz HAAKHXUKSBJNCO-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML CC1CCN(c2cccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)c2)CC1 ZINC000736800082 600658919 /nfs/dbraw/zinc/65/89/19/600658919.db2.gz BSTPTFHYZXVLKM-UHFFFAOYSA-N -2 1 388.489 3.351 20 10 GGCDML O=C([O-])CCC1CC[NH+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])CC1 ZINC000833225459 601799453 /nfs/dbraw/zinc/79/94/53/601799453.db2.gz JSQYKSBGWKMNQR-UHFFFAOYSA-N -2 1 383.444 3.406 20 10 GGCDML O=C(NC[C@@H]1CC=CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000177118207 1428592761 /nfs/dbraw/zinc/59/27/61/1428592761.db2.gz PRSVEXBJEVOOIV-CYBMUJFWSA-N -2 1 392.502 3.341 20 10 GGCDML O=C(NCC1(C2CC2)CC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000120570301 1413845646 /nfs/dbraw/zinc/84/56/46/1413845646.db2.gz QKZZMOGKQLAJTO-UHFFFAOYSA-N -2 1 392.502 3.175 20 10 GGCDML Cc1sc(Br)cc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1 ZINC000122143654 1414372836 /nfs/dbraw/zinc/37/28/36/1414372836.db2.gz NHZVMFZKFAYGMV-UHFFFAOYSA-N -2 1 392.252 3.024 20 10 GGCDML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000130175199 1416332984 /nfs/dbraw/zinc/33/29/84/1416332984.db2.gz PXIIVCYPPLLKFS-UHFFFAOYSA-N -2 1 375.233 3.458 20 10 GGCDML C[C@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC[C@@H]1C ZINC000153740824 1422732271 /nfs/dbraw/zinc/73/22/71/1422732271.db2.gz CJETYZQBXZHPDB-STQMWFEESA-N -2 1 394.518 3.373 20 10 GGCDML Cn1cc(S(=O)(=O)[N-]c2ccc([O-])c(-c3nc4ccccc4s3)c2)cn1 ZINC000182425058 1430465822 /nfs/dbraw/zinc/46/58/22/1430465822.db2.gz VKVAVIUXDPXYJJ-UHFFFAOYSA-N -2 1 386.458 3.203 20 10 GGCDML CC1=C(C)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000280232145 1435614205 /nfs/dbraw/zinc/61/42/05/1435614205.db2.gz MLHGDEZQDZPSND-UHFFFAOYSA-N -2 1 392.502 3.437 20 10 GGCDML O=C(NCc1cccc(-c2ccc(-c3nnn[n-]3)s2)c1)c1cc([O-])cs1 ZINC000738110481 1441579425 /nfs/dbraw/zinc/57/94/25/1441579425.db2.gz DGDHJVLAYARRAX-UHFFFAOYSA-N -2 1 383.458 3.292 20 10 GGCDML O=C(Nc1ccc(Oc2cccc(-c3nn[n-]n3)c2)nc1)c1cc([O-])cs1 ZINC000738173988 1443629175 /nfs/dbraw/zinc/62/91/75/1443629175.db2.gz HRXDRKLBHFXWEP-UHFFFAOYSA-N -2 1 380.389 3.073 20 10 GGCDML O=C([O-])c1cc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)cc(F)c1F ZINC000758163905 978703994 /nfs/dbraw/zinc/70/39/94/978703994.db2.gz NRZSTOKPTWZWQQ-UHFFFAOYSA-N -2 1 398.170 3.476 20 10 GGCDML CC[C@@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000153150267 564986076 /nfs/dbraw/zinc/98/60/76/564986076.db2.gz KLBDJUBYDKYIPO-GFCCVEGCSA-N -2 1 380.491 3.127 20 10 GGCDML CCN(CC(C)C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000179493360 565984421 /nfs/dbraw/zinc/98/44/21/565984421.db2.gz MJDUBHOHYWHKRU-UHFFFAOYSA-N -2 1 382.507 3.373 20 10 GGCDML O=C([O-])Cc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCCCC3)c2)cc1 ZINC000739886398 600757736 /nfs/dbraw/zinc/75/77/36/600757736.db2.gz KKVWSHWUELVBOF-UHFFFAOYSA-N -2 1 388.489 3.495 20 10 GGCDML Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000833747422 605327153 /nfs/dbraw/zinc/32/71/53/605327153.db2.gz YBXUYRZPQDRCPZ-UHFFFAOYSA-N -2 1 394.405 3.231 20 10 GGCDML O=C(NC(C1CC1)C1CC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000093912869 1410284579 /nfs/dbraw/zinc/28/45/79/1410284579.db2.gz UUEKBIOEGVPBJQ-UHFFFAOYSA-N -2 1 392.502 3.173 20 10 GGCDML O=S(=O)(Nc1cccc(N2CCCCCC2)c1)c1cccc(-c2nnn[n-]2)c1 ZINC000738343278 1428690511 /nfs/dbraw/zinc/69/05/11/1428690511.db2.gz WDQNMHHMIMGFRJ-UHFFFAOYSA-N -2 1 398.492 3.048 20 10 GGCDML O=S(=O)([N-]c1cccc(N2CCCCCC2)c1)c1cccc(-c2nn[n-]n2)c1 ZINC000738343278 1428690521 /nfs/dbraw/zinc/69/05/21/1428690521.db2.gz WDQNMHHMIMGFRJ-UHFFFAOYSA-N -2 1 398.492 3.048 20 10 GGCDML O=S(=O)([N-]c1cccc(N2CCCCCC2)c1)c1cccc(-c2nnn[n-]2)c1 ZINC000738343278 1428690533 /nfs/dbraw/zinc/69/05/33/1428690533.db2.gz WDQNMHHMIMGFRJ-UHFFFAOYSA-N -2 1 398.492 3.048 20 10 GGCDML CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CCCC1 ZINC000179359208 1429343086 /nfs/dbraw/zinc/34/30/86/1429343086.db2.gz ZSRGRGGSDORSDT-UHFFFAOYSA-N -2 1 380.491 3.269 20 10 GGCDML C[C@@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@@H]1C ZINC000153740728 1422732516 /nfs/dbraw/zinc/73/25/16/1422732516.db2.gz CJETYZQBXZHPDB-OLZOCXBDSA-N -2 1 394.518 3.373 20 10 GGCDML C[C@@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@H]1C ZINC000153740899 1422732819 /nfs/dbraw/zinc/73/28/19/1422732819.db2.gz CJETYZQBXZHPDB-CHWSQXEVSA-N -2 1 394.518 3.373 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@@H]2CCC[C@@H]2C1 ZINC000155174007 1423212285 /nfs/dbraw/zinc/21/22/85/1423212285.db2.gz DBMUWEGOEYTYLJ-BETUJISGSA-N -2 1 392.502 3.127 20 10 GGCDML O=C(NCc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1cc([O-])cs1 ZINC000826440994 1426336499 /nfs/dbraw/zinc/33/64/99/1426336499.db2.gz IXFQZUQAINATTJ-UHFFFAOYSA-N -2 1 377.429 3.231 20 10 GGCDML O=C(N[C@@H]1CC=CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175245091 1427623337 /nfs/dbraw/zinc/62/33/37/1427623337.db2.gz BLOVLAHDTHYGKZ-GFCCVEGCSA-N -2 1 378.475 3.093 20 10 GGCDML Cc1ccccc1S(=O)(=O)[N-]c1nc(-c2ccc(-c3nn[n-]n3)cc2)cs1 ZINC000737432073 1443551744 /nfs/dbraw/zinc/55/17/44/1443551744.db2.gz RGPQVJQGWHNVJC-UHFFFAOYSA-N -2 1 398.473 3.099 20 10 GGCDML O=C([O-])Cc1cccc(NC(=O)NCc2cccc(Br)c2[O-])c1 ZINC001611506527 971086928 /nfs/dbraw/zinc/08/69/28/971086928.db2.gz IXKKFKIRVOEZGC-UHFFFAOYSA-N -2 1 379.210 3.104 20 10 GGCDML CC(C)C[C@H](CNC(=O)NCc1cccc(Br)c1[O-])CC(=O)[O-] ZINC000851653574 955797171 /nfs/dbraw/zinc/79/71/71/955797171.db2.gz RVSZXNLBEFGJLA-NSHDSACASA-N -2 1 387.274 3.091 20 10 GGCDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc2nc(Cl)sc2c1 ZINC000776434636 978748743 /nfs/dbraw/zinc/74/87/43/978748743.db2.gz HPEFCLMIIHAAFH-UHFFFAOYSA-N -2 1 384.822 3.154 20 10 GGCDML CCCc1c(C(=O)NCc2cccc(Br)c2[O-])[nH]c(C)c1C(=O)[O-] ZINC001596041727 983327667 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3.269 20 10 GGCDML O=C([O-])[C@@H]1CC12CC[NH+](Cc1c([O-])ccc(C(=O)c3ccccc3)c1[O-])CC2 ZINC000740308014 600281786 /nfs/dbraw/zinc/28/17/86/600281786.db2.gz RPXLKWAZAUPIJO-KRWDZBQOSA-N -2 1 381.428 3.016 20 10 GGCDML C[C@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@H]1C ZINC000153740993 1422733164 /nfs/dbraw/zinc/73/31/64/1422733164.db2.gz CJETYZQBXZHPDB-QWHCGFSZSA-N -2 1 394.518 3.373 20 10 GGCDML Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000737301963 1423932319 /nfs/dbraw/zinc/93/23/19/1423932319.db2.gz YMSKWXNFQYALEL-UHFFFAOYSA-N -2 1 398.473 3.099 20 10 GGCDML Cc1cc(C(=O)Nc2ccc(F)cc2[O-])c(C)n1-c1ccc(-c2nnn[n-]2)cc1 ZINC000822177053 1426679820 /nfs/dbraw/zinc/67/98/20/1426679820.db2.gz SCJDLQXZUFNJKQ-UHFFFAOYSA-N -2 1 392.394 3.371 20 10 GGCDML C[C@@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@H]1C ZINC000175269559 565689209 /nfs/dbraw/zinc/68/92/09/565689209.db2.gz HYPHCUFSCHBCOQ-NEPJUHHUSA-N -2 1 380.491 3.125 20 10 GGCDML CC1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000176939037 565816015 /nfs/dbraw/zinc/81/60/15/565816015.db2.gz FLSFAHMACCXAQX-UHFFFAOYSA-N -2 1 380.491 3.127 20 10 GGCDML C[C@@H]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000176947536 565817443 /nfs/dbraw/zinc/81/74/43/565817443.db2.gz ZEJBCXGCJVMRNH-GFCCVEGCSA-N -2 1 380.491 3.127 20 10 GGCDML C[C@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000093901568 1410281535 /nfs/dbraw/zinc/28/15/35/1410281535.db2.gz XZNSVXUQEVTCGY-LBPRGKRZSA-N -2 1 380.491 3.269 20 10 GGCDML C[C@@H]1C[C@@H](C)CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000176954054 1428529449 /nfs/dbraw/zinc/52/94/49/1428529449.db2.gz MKDLFTYMVGSSCD-CHWSQXEVSA-N -2 1 394.518 3.373 20 10 GGCDML O=C(NCc1cccs1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000176958041 1428530662 /nfs/dbraw/zinc/53/06/62/1428530662.db2.gz PSBGYZBDYVZUHC-UHFFFAOYSA-N -2 1 394.499 3.246 20 10 GGCDML O=C(N[C@H]1C=CCCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000137816118 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STVHTNLCDGZMQI-UHFFFAOYSA-N -2 1 398.492 3.048 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCC2(CCC2)C1 ZINC000163255923 1424967596 /nfs/dbraw/zinc/96/75/96/1424967596.db2.gz KBYUBOHRXZXZDO-UHFFFAOYSA-N -2 1 392.502 3.271 20 10 GGCDML O=C([O-])Cc1ccccc1NC(=O)NCc1cccc(Br)c1[O-] ZINC001595136503 952056206 /nfs/dbraw/zinc/05/62/06/952056206.db2.gz JHXTWDPUCBKEDX-UHFFFAOYSA-N -2 1 379.210 3.104 20 10 GGCDML CN(Cc1cc(Br)cc(F)c1[O-])c1ccc(OCC(=O)[O-])cc1 ZINC001598504821 992488234 /nfs/dbraw/zinc/48/82/34/992488234.db2.gz MNHDIZKVOXMDFE-UHFFFAOYSA-N -2 1 384.201 3.394 20 10 GGCDML COc1c(NC(=O)NCc2cccc(Br)c2[O-])cccc1C(=O)[O-] ZINC001599339382 997895155 /nfs/dbraw/zinc/89/51/55/997895155.db2.gz OZVZCXWUGNBAIO-UHFFFAOYSA-N -2 1 395.209 3.183 20 10 GGCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCCCCC1 ZINC000176935821 565816494 /nfs/dbraw/zinc/81/64/94/565816494.db2.gz WQVLFVBYUACEOW-UHFFFAOYSA-N -2 1 380.491 3.271 20 10 GGCDML O=C([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(N2CCCC2)c1 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PRSVEXBJEVOOIV-ZDUSSCGKSA-N -2 1 392.502 3.341 20 10 GGCDML O=C(N[C@@H]1C=CCCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000137816224 1417396866 /nfs/dbraw/zinc/39/68/66/1417396866.db2.gz JIJVHUDCCAQTSB-GFCCVEGCSA-N -2 1 378.475 3.093 20 10 GGCDML C[C@@H]1CC[C@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000179798863 1429572702 /nfs/dbraw/zinc/57/27/02/1429572702.db2.gz OMSWYEMZGKQUKR-TXEJJXNPSA-N -2 1 380.491 3.268 20 10 GGCDML O=C(Nc1cccc(OCc2cccc(-c3nnn[n-]3)c2)c1)c1cc([O-])cs1 ZINC000738186688 1426519376 /nfs/dbraw/zinc/51/93/76/1426519376.db2.gz OHOJUNKIKOVTST-UHFFFAOYSA-N -2 1 393.428 3.465 20 10 GGCDML CC(C)CCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175191728 1427591996 /nfs/dbraw/zinc/59/19/96/1427591996.db2.gz NVQBIILTHMDBHJ-UHFFFAOYSA-N -2 1 382.507 3.373 20 10 GGCDML O=C(N[C@H]1CC=CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000175245075 1427623331 /nfs/dbraw/zinc/62/33/31/1427623331.db2.gz BLOVLAHDTHYGKZ-LBPRGKRZSA-N -2 1 378.475 3.093 20 10 GGCDML CCC1(CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000175271860 1427639312 /nfs/dbraw/zinc/63/93/12/1427639312.db2.gz YKSRJOIIMTWYRL-UHFFFAOYSA-N -2 1 380.491 3.175 20 10 GGCDML