smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1OC ZINC000002457224 554222190 /nfs/dbraw/zinc/22/21/90/554222190.db2.gz LPCDDGYHEXNNPR-UHFFFAOYSA-N -2 1 464.525 2.404 50 0 JEAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1 ZINC000008951190 554833724 /nfs/dbraw/zinc/83/37/24/554833724.db2.gz TZZKYHIIPQHNHO-UHFFFAOYSA-N -2 1 453.476 2.441 50 0 JEAAML O=C([O-])c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000064580625 569620586 /nfs/dbraw/zinc/62/05/86/569620586.db2.gz LCXWAKUBLYYTPG-UHFFFAOYSA-N -2 1 490.557 2.069 50 0 JEAAML CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1 ZINC000035397278 569687914 /nfs/dbraw/zinc/68/79/14/569687914.db2.gz KLMBBSJAMMYVHF-AWEZNQCLSA-N -2 1 463.512 2.369 50 0 JEAAML CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1 ZINC000035397285 569687918 /nfs/dbraw/zinc/68/79/18/569687918.db2.gz IQNIJTHQHYQWHM-CQSZACIVSA-N -2 1 493.538 2.377 50 0 JEAAML CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036359507 569772436 /nfs/dbraw/zinc/77/24/36/569772436.db2.gz MYLCYHKBXXETOE-XMMPIXPASA-N -2 1 478.549 2.219 50 0 JEAAML COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccncc3)CC1)cn2CCC(=O)[O-] ZINC000036365983 569772986 /nfs/dbraw/zinc/77/29/86/569772986.db2.gz OEUOJGUFCHZARY-HSZRJFAPSA-N -2 1 452.511 2.463 50 0 JEAAML COCCOc1cc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C(=O)[O-])cc1OC ZINC000012525870 524040917 /nfs/dbraw/zinc/04/09/17/524040917.db2.gz BGPBQKQDEJWVQD-UHFFFAOYSA-N -2 1 453.469 2.314 50 0 JEAAML COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccccn3)CC1)cn2CCC(=O)[O-] ZINC000036365991 525604778 /nfs/dbraw/zinc/60/47/78/525604778.db2.gz NDBIMNJRZRCSLN-HSZRJFAPSA-N -2 1 452.511 2.463 50 0 JEAAML O=c1[n-]c([O-])c2c(-c3c(=O)[nH]c(=O)[nH]c3-n3cccc3)c(-c3ccc4ccccc4c3)nc-2[nH]1 ZINC000046009251 527442086 /nfs/dbraw/zinc/44/20/86/527442086.db2.gz RWLOMYDNOAWXOR-UHFFFAOYSA-N -2 1 452.430 2.199 50 0 JEAAML CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000035397400 569688122 /nfs/dbraw/zinc/68/81/22/569688122.db2.gz MITOLGCSMZHOHC-UHFFFAOYSA-N -2 1 463.512 2.369 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000033253275 519876904 /nfs/dbraw/zinc/87/69/04/519876904.db2.gz DUHOEEUNWNUBAM-UHFFFAOYSA-N -2 1 488.610 2.451 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253280 519877093 /nfs/dbraw/zinc/87/70/93/519877093.db2.gz ZZICQBKAOGLMAI-UHFFFAOYSA-N -2 1 474.583 2.142 50 0 JEAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000033253285 524806885 /nfs/dbraw/zinc/80/68/85/524806885.db2.gz BEIOXKRCQWDJKN-UHFFFAOYSA-N -2 1 486.594 2.238 50 0 JEAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1 ZINC000033253247 525594964 /nfs/dbraw/zinc/59/49/64/525594964.db2.gz OEDNHTIUYLFQIH-UHFFFAOYSA-N -2 1 474.583 2.141 50 0 JEAAML COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1 ZINC000002500430 554229388 /nfs/dbraw/zinc/22/93/88/554229388.db2.gz PVDKPFDJOGVKEC-UHFFFAOYSA-N -2 1 464.525 2.404 50 0 JEAAML COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3cccnc3)CC1)cn2CCC(=O)[O-] ZINC000036357675 569772011 /nfs/dbraw/zinc/77/20/11/569772011.db2.gz ULVKUPRYCRTEIN-QHCPKHFHSA-N -2 1 452.511 2.463 50 0 JEAAML CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036358099 569772082 /nfs/dbraw/zinc/77/20/82/569772082.db2.gz JGTWYKAHJFKMIB-XMMPIXPASA-N -2 1 478.549 2.219 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000033253274 519877055 /nfs/dbraw/zinc/87/70/55/519877055.db2.gz BGJMMZAZJUWSRJ-UHFFFAOYSA-N -2 1 488.610 2.451 50 0 JEAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)c1 ZINC000033253249 524195482 /nfs/dbraw/zinc/19/54/82/524195482.db2.gz VMVRJHFBTNADSZ-UHFFFAOYSA-N -2 1 488.610 2.449 50 0 JEAAML COc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])cc1[C@@]1(C)NC(=O)NC1=O ZINC000048301904 525080990 /nfs/dbraw/zinc/08/09/90/525080990.db2.gz QJCLTTHWEFNTQZ-JOCHJYFZSA-N -2 1 469.475 2.402 50 0 JEAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCC(=O)[O-] ZINC000008791128 554684214 /nfs/dbraw/zinc/68/42/14/554684214.db2.gz MDWDOBWKHDAFML-IBGZPJMESA-N -2 1 486.908 2.321 50 0 biogenic JEAAML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1 ZINC000009373291 555134827 /nfs/dbraw/zinc/13/48/27/555134827.db2.gz SHSSACSHIFYULI-UHFFFAOYSA-N -2 1 476.536 2.466 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000033253178 519876811 /nfs/dbraw/zinc/87/68/11/519876811.db2.gz VIQSLNMLZRIHMI-UHFFFAOYSA-N -2 1 495.001 2.487 50 0 JEAAML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(=O)[n-]3)cc2)n1 ZINC000006016881 524590507 /nfs/dbraw/zinc/59/05/07/524590507.db2.gz SUCZHVLNAAUKGV-UHFFFAOYSA-N -2 1 460.541 2.017 50 0 JEAAML COc1nccnc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002837213 554370909 /nfs/dbraw/zinc/37/09/09/554370909.db2.gz YOXKZWYAQYUILS-UHFFFAOYSA-N -2 1 477.524 2.045 50 0 JEAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCC(=O)[O-] ZINC000008791129 554684251 /nfs/dbraw/zinc/68/42/51/554684251.db2.gz MDWDOBWKHDAFML-LJQANCHMSA-N -2 1 486.908 2.321 50 0 biogenic JEAAML NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1 ZINC000035127208 569675347 /nfs/dbraw/zinc/67/53/47/569675347.db2.gz CVFJORPHLCJEHJ-UHFFFAOYSA-N -2 1 475.504 2.085 50 0 JEAAML Cc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000035413722 569692016 /nfs/dbraw/zinc/69/20/16/569692016.db2.gz WRTFJIMGQNIAHE-UHFFFAOYSA-N -2 1 474.944 2.168 50 0 JEAAML COc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])cc1[C@]1(C)NC(=O)NC1=O ZINC000048301902 525080586 /nfs/dbraw/zinc/08/05/86/525080586.db2.gz QJCLTTHWEFNTQZ-QFIPXVFZSA-N -2 1 469.475 2.402 50 0 JEAAML CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000002739384 554320777 /nfs/dbraw/zinc/32/07/77/554320777.db2.gz QYXSADISVBLAFK-UHFFFAOYSA-N -2 1 474.568 2.352 50 0 JEAAML CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1 ZINC000035397286 569687922 /nfs/dbraw/zinc/68/79/22/569687922.db2.gz IQNIJTHQHYQWHM-AWEZNQCLSA-N -2 1 493.538 2.377 50 0 JEAAML CC(=O)N1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036360176 569772587 /nfs/dbraw/zinc/77/25/87/569772587.db2.gz XMPUIJKXRQNSPI-SFHVURJKSA-N -2 1 452.305 2.168 50 0 JEAAML O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c2c1 ZINC000036360467 569772598 /nfs/dbraw/zinc/77/25/98/569772598.db2.gz VDNGLDOCFKOYCC-BMOUEYTDSA-N -2 1 463.494 2.086 50 0 JEAAML CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000033253256 519707244 /nfs/dbraw/zinc/70/72/44/519707244.db2.gz GVTDXXMHVKZZPL-UHFFFAOYSA-N -2 1 496.536 2.110 50 0 JEAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1C ZINC000033253251 525593419 /nfs/dbraw/zinc/59/34/19/525593419.db2.gz VAAPALNWIFNHPE-UHFFFAOYSA-N -2 1 488.610 2.449 50 0 JEAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000033253283 525593802 /nfs/dbraw/zinc/59/38/02/525593802.db2.gz GZLCWRNTZGLWPO-UHFFFAOYSA-N -2 1 486.594 2.238 50 0 JEAAML CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000032961834 556579126 /nfs/dbraw/zinc/57/91/26/556579126.db2.gz ATYPDYHLYGJPOI-UHFFFAOYSA-N -2 1 463.512 2.473 50 0 JEAAML O=c1c(C(c2ccc(O)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000100724410 569767914 /nfs/dbraw/zinc/76/79/14/569767914.db2.gz GNMKEDNCLCILAB-ZDUSSCGKSA-N -2 1 472.548 2.089 50 0 JEAAML Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCN(CC(=O)NC(C)C)CC1 ZINC000033253254 525332931 /nfs/dbraw/zinc/33/29/31/525332931.db2.gz MEUWETPIZBIOSR-UHFFFAOYSA-N -2 1 474.583 2.141 50 0 JEAAML O=C([O-])c1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 ZINC000012508124 526397406 /nfs/dbraw/zinc/39/74/06/526397406.db2.gz OZOFKQPJHZOVTM-UHFFFAOYSA-N -2 1 489.487 2.421 50 0 JEAAML COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3cccnc3)CC1)cn2CCC(=O)[O-] ZINC000036357676 569771969 /nfs/dbraw/zinc/77/19/69/569771969.db2.gz ULVKUPRYCRTEIN-HSZRJFAPSA-N -2 1 452.511 2.463 50 0 JEAAML CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000035397275 521122176 /nfs/dbraw/zinc/12/21/76/521122176.db2.gz AGBAIWRVOJDMNF-CYBMUJFWSA-N -2 1 451.476 2.499 50 0 JEAAML CN(C)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)[O-])c2)CC1 ZINC000033260007 523987209 /nfs/dbraw/zinc/98/72/09/523987209.db2.gz HDCSOZSOAMDSIC-UHFFFAOYSA-N -2 1 498.964 2.188 50 0 JEAAML O=c1c(C(c2ccc(O)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000100724412 569768032 /nfs/dbraw/zinc/76/80/32/569768032.db2.gz GNMKEDNCLCILAB-CYBMUJFWSA-N -2 1 472.548 2.089 50 0 JEAAML CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036358098 569772144 /nfs/dbraw/zinc/77/21/44/569772144.db2.gz JGTWYKAHJFKMIB-DEOSSOPVSA-N -2 1 478.549 2.219 50 0 JEAAML COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000002182515 554080956 /nfs/dbraw/zinc/08/09/56/554080956.db2.gz QHWJFNQTVWNNHG-UHFFFAOYSA-N -2 1 450.498 2.095 50 0 JEAAML CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000032961839 556579145 /nfs/dbraw/zinc/57/91/45/556579145.db2.gz FLWLSGZQVNUKFD-UHFFFAOYSA-N -2 1 493.538 2.481 50 0 JEAAML CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1 ZINC000035397277 569687936 /nfs/dbraw/zinc/68/79/36/569687936.db2.gz KLMBBSJAMMYVHF-CQSZACIVSA-N -2 1 463.512 2.369 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000033253279 519876884 /nfs/dbraw/zinc/87/68/84/519876884.db2.gz USXBULIGAKSPNC-UHFFFAOYSA-N -2 1 496.536 2.112 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253271 519876891 /nfs/dbraw/zinc/87/68/91/519876891.db2.gz CCCRXRMNRQWIOS-UHFFFAOYSA-N -2 1 474.583 2.142 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000033253273 519876898 /nfs/dbraw/zinc/87/68/98/519876898.db2.gz YMSXTTLXZARJJF-UHFFFAOYSA-N -2 1 488.610 2.451 50 0 JEAAML CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000035397399 520587992 /nfs/dbraw/zinc/58/79/92/520587992.db2.gz DMQVLBOZTLKLOC-UHFFFAOYSA-N -2 1 451.476 2.499 50 0 JEAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1F ZINC000009672373 555394585 /nfs/dbraw/zinc/39/45/85/555394585.db2.gz MUXFFICAUAZQDK-UHFFFAOYSA-N -2 1 454.457 2.396 50 0 JEAAML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1NC(C)=O ZINC000009698210 555425540 /nfs/dbraw/zinc/42/55/40/555425540.db2.gz IOFDEGCRFIEWHB-UHFFFAOYSA-N -2 1 477.524 2.045 50 0 JEAAML COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000009714863 555445324 /nfs/dbraw/zinc/44/53/24/555445324.db2.gz DDZAZMNGGRXJQE-UHFFFAOYSA-N -2 1 454.526 2.369 50 0 JEAAML CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1 ZINC000023143845 556022496 /nfs/dbraw/zinc/02/24/96/556022496.db2.gz YKCLPYYTPOFYMR-UHFFFAOYSA-N -2 1 462.480 2.254 50 0 JEAAML CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000064843245 569637777 /nfs/dbraw/zinc/63/77/77/569637777.db2.gz GQSVJCUTMNDXRT-ZDUSSCGKSA-N -2 1 451.476 2.499 50 0 JEAAML CC(C)(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000033253302 518730839 /nfs/dbraw/zinc/73/08/39/518730839.db2.gz DRIVGETUIVFQCK-UHFFFAOYSA-N -2 1 474.583 2.222 50 0 JEAAML O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3cc4ccccc4cc3C(=O)[O-])cc21 ZINC000048301908 527608246 /nfs/dbraw/zinc/60/82/46/527608246.db2.gz CPADRUVELGORLH-UHFFFAOYSA-N -3 1 456.432 2.149 50 0 JEAAML CCNc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000010512655 555722169 /nfs/dbraw/zinc/72/21/69/555722169.db2.gz IUMJMQWBRLZDHQ-UHFFFAOYSA-N -2 1 455.558 2.187 50 0 JEAAML COc1cc([N-]S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)[O-])cc1OC(F)F ZINC000062581502 569611814 /nfs/dbraw/zinc/61/18/14/569611814.db2.gz LUAISNRJXCKNEV-UHFFFAOYSA-N -2 1 486.449 2.268 50 0 JEAAML CC(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036360177 569772568 /nfs/dbraw/zinc/77/25/68/569772568.db2.gz XMPUIJKXRQNSPI-GOSISDBHSA-N -2 1 452.305 2.168 50 0 JEAAML COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccccn3)CC1)cn2CCC(=O)[O-] ZINC000036365990 569772966 /nfs/dbraw/zinc/77/29/66/569772966.db2.gz NDBIMNJRZRCSLN-QHCPKHFHSA-N -2 1 452.511 2.463 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(CC)cc2)CC1 ZINC000033253276 519877081 /nfs/dbraw/zinc/87/70/81/519877081.db2.gz FXMJDZHLJCNMAT-UHFFFAOYSA-N -2 1 488.610 2.396 50 0 JEAAML CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253260 520617449 /nfs/dbraw/zinc/61/74/49/520617449.db2.gz NZNVWACBMNKZQN-UHFFFAOYSA-N -2 1 492.573 2.363 50 0 JEAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1 ZINC000033253252 524016764 /nfs/dbraw/zinc/01/67/64/524016764.db2.gz WVDUTNWIYAEHMX-UHFFFAOYSA-N -2 1 488.610 2.395 50 0 JEAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)c1 ZINC000033253257 524808015 /nfs/dbraw/zinc/80/80/15/524808015.db2.gz MCAPAFANFGTFAV-UHFFFAOYSA-N -2 1 474.583 2.141 50 0 JEAAML COCCOc1cc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(C(=O)[O-])cc1OC ZINC000022134277 555880525 /nfs/dbraw/zinc/88/05/25/555880525.db2.gz HXAQNMIPRDFMMC-UHFFFAOYSA-N -2 1 464.496 2.346 50 0 JEAAML Cc1cc(C)nc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cs3)cc2)n1 ZINC000012556928 556043865 /nfs/dbraw/zinc/04/38/65/556043865.db2.gz CYYZIFCZHWUUGW-UHFFFAOYSA-N -2 1 468.538 2.455 50 0 JEAAML CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000064843243 569637820 /nfs/dbraw/zinc/63/78/20/569637820.db2.gz GQSVJCUTMNDXRT-CYBMUJFWSA-N -2 1 451.476 2.499 50 0 JEAAML CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1 ZINC000035397404 569688120 /nfs/dbraw/zinc/68/81/20/569688120.db2.gz STGZZESPKFAGQG-UHFFFAOYSA-N -2 1 493.538 2.377 50 0 JEAAML CC(C)(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253301 518729917 /nfs/dbraw/zinc/72/99/17/518729917.db2.gz DPBTYQYSHTURBA-UHFFFAOYSA-N -2 1 492.573 2.361 50 0 JEAAML CC(C)(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253306 518730292 /nfs/dbraw/zinc/73/02/92/518730292.db2.gz NIRMOVOCYUSMAL-UHFFFAOYSA-N -2 1 492.573 2.361 50 0 JEAAML CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000033253261 520619105 /nfs/dbraw/zinc/61/91/05/520619105.db2.gz TWMZCFZREAYOCJ-UHFFFAOYSA-N -2 1 474.583 2.224 50 0 JEAAML Cc1nccc(-c2cccc([N-]S(=O)(=O)c3ccc4c(c3)N(CC(=O)[O-])C(=O)CO4)c2)n1 ZINC000032592445 556447094 /nfs/dbraw/zinc/44/70/94/556447094.db2.gz USZMVOCEVJOGFE-UHFFFAOYSA-N -2 1 454.464 2.063 50 0 JEAAML Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1 ZINC000008686667 562952893 /nfs/dbraw/zinc/95/28/93/562952893.db2.gz LHHQKAHKTDXEMP-UHFFFAOYSA-N -2 1 474.944 2.168 50 0 JEAAML CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036359506 569772371 /nfs/dbraw/zinc/77/23/71/569772371.db2.gz MYLCYHKBXXETOE-DEOSSOPVSA-N -2 1 478.549 2.219 50 0 JEAAML COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccncc3)CC1)cn2CCC(=O)[O-] ZINC000036365982 569772934 /nfs/dbraw/zinc/77/29/34/569772934.db2.gz OEUOJGUFCHZARY-QHCPKHFHSA-N -2 1 452.511 2.463 50 0 JEAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)c(C)c1 ZINC000033253250 525595183 /nfs/dbraw/zinc/59/51/83/525595183.db2.gz HIEJHMUJGMDGOR-UHFFFAOYSA-N -2 1 488.610 2.449 50 0 JEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000002820884 554364485 /nfs/dbraw/zinc/36/44/85/554364485.db2.gz MQHZDMVKKFGZOQ-UHFFFAOYSA-N -2 1 461.525 2.345 50 0 JEAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1 ZINC000009126894 554921529 /nfs/dbraw/zinc/92/15/29/554921529.db2.gz INCAVJOVYIYBIW-UHFFFAOYSA-N -2 1 451.526 2.436 50 0 JEAAML CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000035397276 569687972 /nfs/dbraw/zinc/68/79/72/569687972.db2.gz AGBAIWRVOJDMNF-ZDUSSCGKSA-N -2 1 451.476 2.499 50 0 JEAAML O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c2c1 ZINC000036360466 569772541 /nfs/dbraw/zinc/77/25/41/569772541.db2.gz VDNGLDOCFKOYCC-YQTDCCHMSA-N -2 1 463.494 2.086 50 0 JEAAML CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCSCC3)c(C(=O)[O-])c2)cc1 ZINC000058438462 195379646 /nfs/dbraw/zinc/37/96/46/195379646.db2.gz CXTUUAQGQNMYSY-UHFFFAOYSA-N -2 1 456.567 2.142 50 0 JEAAML CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2C)CC1 ZINC000033253277 519877073 /nfs/dbraw/zinc/87/70/73/519877073.db2.gz UPQMBAZKDAMUMO-UHFFFAOYSA-N -2 1 474.583 2.142 50 0 JEAAML CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)N1CCCC1 ZINC000012557299 556044841 /nfs/dbraw/zinc/04/48/41/556044841.db2.gz PUIDBCFMMHVKEZ-UHFFFAOYSA-N -2 1 454.526 2.369 50 0 JEAAML Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1S(=O)(=O)N1CCOCC1 ZINC000013079199 556278420 /nfs/dbraw/zinc/27/84/20/556278420.db2.gz SNVUUKDDFOZUKE-UHFFFAOYSA-N -2 1 468.553 2.132 50 0 JEAAML