smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)NCCS(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000274895158 483662042 /nfs/dbraw/zinc/66/20/42/483662042.db2.gz GYJLIUTUIJRADZ-UHFFFAOYSA-N -1 0 352.390 -0.229 20 10 FBCDRM CNS(=O)(=O)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000275920146 483676515 /nfs/dbraw/zinc/67/65/15/483676515.db2.gz UDFQCVCZIGVAEG-UHFFFAOYSA-N -1 0 351.406 -0.957 20 10 FBCDRM CN(C)S(=O)(=O)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000291491683 483803764 /nfs/dbraw/zinc/80/37/64/483803764.db2.gz GXDIWWDCDGQROO-UHFFFAOYSA-N -1 0 365.433 -0.615 20 10 FBCDRM Cn1cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)c(=O)n(C)c1=O ZINC000323848047 659020868 /nfs/dbraw/zinc/02/08/68/659020868.db2.gz BMKFWTKZVWXRLX-UHFFFAOYSA-N -1 0 355.328 -0.711 20 10 FBCDRM Cn1cc(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])c(=O)n(C)c1=O ZINC000392140193 842305269 /nfs/dbraw/zinc/30/52/69/842305269.db2.gz REKWDFFCMBQUKI-UHFFFAOYSA-N -1 0 355.328 -0.711 20 10 FBCDRM O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1cc(=O)[nH][n-]1 ZINC000732274276 660155413 /nfs/dbraw/zinc/15/54/13/660155413.db2.gz QICYBMNPTFOGNH-UHFFFAOYSA-N -1 0 350.400 -0.587 20 10 FBCDRM COc1ccc(O)c(CNc2c(-c3nnn[n-]3)c(=O)n(C)c(=O)n2C)c1 ZINC000737107020 598914446 /nfs/dbraw/zinc/91/44/46/598914446.db2.gz YLQALAXBSCBKQQ-UHFFFAOYSA-N -1 0 359.346 -0.410 20 10 FBCDRM COc1cccc(CNc2c(-c3nnn[n-]3)c(=O)n(C)c(=O)n2C)c1O ZINC000737131831 598456502 /nfs/dbraw/zinc/45/65/02/598456502.db2.gz FFNPZGARVSKMTP-UHFFFAOYSA-N -1 0 359.346 -0.410 20 10 FBCDRM CCOC(=O)c1cnn2c1[nH]c(CN1CCO[C@@H](C(=O)[O-])C1)cc2=O ZINC000737154700 599968215 /nfs/dbraw/zinc/96/82/15/599968215.db2.gz IPEAHCRBPXCBHQ-LLVKDONJSA-N -1 0 350.331 -0.103 20 10 FBCDRM CCOC(=O)c1cnn2c1[nH]c(CN1CCO[C@H](C(=O)[O-])C1)cc2=O ZINC000737154701 599968145 /nfs/dbraw/zinc/96/81/45/599968145.db2.gz IPEAHCRBPXCBHQ-NSHDSACASA-N -1 0 350.331 -0.103 20 10 FBCDRM CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H](O)C[C@H]1C(=O)[O-])cc2=O ZINC000737154726 600140348 /nfs/dbraw/zinc/14/03/48/600140348.db2.gz KAAIZBICRXMZFG-KOLCDFICSA-N -1 0 350.331 -0.369 20 10 FBCDRM CN(C)c1ccc(CN(C)C(=O)CN2CCNC(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000737476173 600042215 /nfs/dbraw/zinc/04/22/15/600042215.db2.gz FOVVOTGPMWBXJA-HNNXBMFYSA-N -1 0 362.430 -0.014 20 10 FBCDRM CN(C)c1ccc(CN(C)C(=O)CN2CCNC(=O)[C@H]2CC(=O)[O-])cc1 ZINC000737476174 600042187 /nfs/dbraw/zinc/04/21/87/600042187.db2.gz FOVVOTGPMWBXJA-OAHLLOKOSA-N -1 0 362.430 -0.014 20 10 FBCDRM CN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)[O-])cc2)C(=O)N(C)C1=O ZINC000737506777 599833837 /nfs/dbraw/zinc/83/38/37/599833837.db2.gz YVKTXEUIIVJFEA-UHFFFAOYSA-N -1 0 360.326 -0.153 20 10 FBCDRM COc1ccc(N2CCN(C(=O)CN3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC000738023891 600140571 /nfs/dbraw/zinc/14/05/71/600140571.db2.gz VVRFPZFUVRJYAK-ZBFHGGJFSA-N -1 0 363.414 -0.136 20 10 FBCDRM O=C([O-])CN(CC(=O)N1CCNC(=O)C1)Cc1cc(Cl)ccc1O ZINC000739783599 600144750 /nfs/dbraw/zinc/14/47/50/600144750.db2.gz AXGKNHXZYLOIPX-UHFFFAOYSA-N -1 0 355.778 -0.109 20 10 FBCDRM CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCCc2n[nH]c(=O)[n-]2)c1 ZINC000748383961 660602928 /nfs/dbraw/zinc/60/29/28/660602928.db2.gz ZDQOBKKPGFTEAX-UHFFFAOYSA-N -1 0 355.376 -0.050 20 10 FBCDRM NC(=O)c1cnn2c1nccc2C(=O)Nc1nnc(C2=S=CC=C2)[n-]1 ZINC000763806621 660720920 /nfs/dbraw/zinc/72/09/20/660720920.db2.gz QGPBQHMGXIKECQ-UHFFFAOYSA-N -1 0 354.355 -0.176 20 10 FBCDRM NC(=O)CS(=O)(=O)[N-]C(=O)c1ccc(NC(=O)C2=S=CC=C2)cc1 ZINC000766924014 660745704 /nfs/dbraw/zinc/74/57/04/660745704.db2.gz UFQLWBWYRQSAFQ-UHFFFAOYSA-N -1 0 367.408 -0.552 20 10 FBCDRM CCS(=O)(=O)NCCS(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000776434637 660814061 /nfs/dbraw/zinc/81/40/61/660814061.db2.gz HRFCYEKMLDTUHJ-UHFFFAOYSA-N -1 0 352.390 -0.229 20 10 FBCDRM COCCO[N-]C(=O)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000789812212 660901059 /nfs/dbraw/zinc/90/10/59/660901059.db2.gz KSEJRWVBNIXSIB-UHFFFAOYSA-N -1 0 355.366 -0.027 20 10 FBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000790406015 660905526 /nfs/dbraw/zinc/90/55/26/660905526.db2.gz ABSNWDPCFNZKCS-UHFFFAOYSA-N -1 0 351.406 -0.711 20 10 FBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)CCOCCOC)ccc1[O-] ZINC000790408310 660905502 /nfs/dbraw/zinc/90/55/02/660905502.db2.gz WAWQFJHCRWCJAP-UHFFFAOYSA-N -1 0 368.433 -0.295 20 10 FBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)CCC(=O)OC)ccc1[O-] ZINC000811700161 661009388 /nfs/dbraw/zinc/00/93/88/661009388.db2.gz GYEKIHFEYOJMIE-UHFFFAOYSA-N -1 0 352.390 -0.395 20 10 FBCDRM CN(C)c1ccc(CNC(=O)C(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1F ZINC000817106285 661042029 /nfs/dbraw/zinc/04/20/29/661042029.db2.gz GDUDNJSZLUTTGM-CYBMUJFWSA-N -1 0 353.350 -0.180 20 10 FBCDRM CN(C)c1ccc(CNC(=O)C(=O)N2CCO[C@H](C(=O)[O-])C2)cc1F ZINC000817106291 661042025 /nfs/dbraw/zinc/04/20/25/661042025.db2.gz GDUDNJSZLUTTGM-ZDUSSCGKSA-N -1 0 353.350 -0.180 20 10 FBCDRM CN(C)c1ccc2c(c1)OCCN2C(=O)Cn1cnc(-c2nnn[n-]2)n1 ZINC000821589244 607220369 /nfs/dbraw/zinc/22/03/69/607220369.db2.gz FAOKAMKIFWDVJW-UHFFFAOYSA-N -1 0 355.362 -0.050 20 10 FBCDRM Cn1c(=O)c(-c2nnn[n-]2)c(NCCc2ccc(O)c(O)c2)n(C)c1=O ZINC000822599533 606481484 /nfs/dbraw/zinc/48/14/84/606481484.db2.gz DKRZPQIMBNEHRY-UHFFFAOYSA-N -1 0 359.346 -0.670 20 10 FBCDRM O=C(Cn1cnc(-c2nnn[n-]2)n1)NCc1ccc(N2CCOCC2)cc1 ZINC000823131311 607210331 /nfs/dbraw/zinc/21/03/31/607210331.db2.gz FSQJEZMPZXRLPR-UHFFFAOYSA-N -1 0 369.389 -0.389 20 10 FBCDRM CN(C)c1ccc([C@@H](CNC(=O)CN2CC(=O)NC2=O)NC(=O)[O-])cc1 ZINC000828064656 603030697 /nfs/dbraw/zinc/03/06/97/603030697.db2.gz VODOGXDIIGCACB-GFCCVEGCSA-N -1 0 363.374 -0.271 20 10 FBCDRM CN(C)c1ccc([C@H](CNC(=O)CN2CC(=O)NC2=O)NC(=O)[O-])cc1 ZINC000828064657 603031010 /nfs/dbraw/zinc/03/10/10/603031010.db2.gz VODOGXDIIGCACB-LBPRGKRZSA-N -1 0 363.374 -0.271 20 10 FBCDRM CNS(=O)(=O)CC(=O)NC[C@@H](NC(=O)[O-])c1ccc(N(C)C)cc1 ZINC000828579198 603595635 /nfs/dbraw/zinc/59/56/35/603595635.db2.gz JCKYZAGVAYAJHQ-GFCCVEGCSA-N -1 0 358.420 -0.273 20 10 FBCDRM CNS(=O)(=O)CC(=O)NC[C@H](NC(=O)[O-])c1ccc(N(C)C)cc1 ZINC000828579199 603595497 /nfs/dbraw/zinc/59/54/97/603595497.db2.gz JCKYZAGVAYAJHQ-LBPRGKRZSA-N -1 0 358.420 -0.273 20 10 FBCDRM CCOC(=O)c1cnn2c1[nH]c(CN1CCOC[C@@H]1C(=O)[O-])cc2=O ZINC000829890397 601562635 /nfs/dbraw/zinc/56/26/35/601562635.db2.gz QQTCAIHEKXWYER-LLVKDONJSA-N -1 0 350.331 -0.103 20 10 FBCDRM CCOC(=O)c1cnn2c1[nH]c(CN1CCOC[C@H]1C(=O)[O-])cc2=O ZINC000829890398 601562544 /nfs/dbraw/zinc/56/25/44/601562544.db2.gz QQTCAIHEKXWYER-NSHDSACASA-N -1 0 350.331 -0.103 20 10 FBCDRM COCCO[N-]C(=O)C(=O)NCc1ccc(N2CCC(O)CC2)cc1 ZINC000830620541 661141586 /nfs/dbraw/zinc/14/15/86/661141586.db2.gz VHQKRDFGEQPZLB-UHFFFAOYSA-N -1 0 351.403 -0.042 20 10 FBCDRM CC(=O)NCC(=O)NCC(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC000833396477 605281798 /nfs/dbraw/zinc/28/17/98/605281798.db2.gz KJFWSQMYYSHFHO-UHFFFAOYSA-N -1 0 371.777 -0.289 20 10 FBCDRM CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])c1 ZINC000833738471 604704151 /nfs/dbraw/zinc/70/41/51/604704151.db2.gz WUQMYYVAZODIEM-JTQLQIEISA-N -1 0 371.371 -0.821 20 10 FBCDRM CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])c1 ZINC000833738472 604704320 /nfs/dbraw/zinc/70/43/20/604704320.db2.gz WUQMYYVAZODIEM-SNVBAGLBSA-N -1 0 371.371 -0.821 20 10 FBCDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H](CC(N)=O)NC(=O)[O-] ZINC000833874500 605666153 /nfs/dbraw/zinc/66/61/53/605666153.db2.gz PHPVZURDIFCCRV-AWEZNQCLSA-N -1 0 364.402 -0.007 20 10 FBCDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H](CC(N)=O)NC(=O)[O-] ZINC000833874501 605665961 /nfs/dbraw/zinc/66/59/61/605665961.db2.gz PHPVZURDIFCCRV-CQSZACIVSA-N -1 0 364.402 -0.007 20 10 FBCDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CNC(=O)CNC(=O)[O-] ZINC000833874729 605338066 /nfs/dbraw/zinc/33/80/66/605338066.db2.gz XQECKSACOPDJKP-UHFFFAOYSA-N -1 0 364.402 -0.135 20 10 FBCDRM CS(=O)(=O)CC[C@H](NC(=O)[O-])C(=O)NCCc1ccc(O)c(O)c1 ZINC000833894057 605439575 /nfs/dbraw/zinc/43/95/75/605439575.db2.gz HBXFQNRRQNCNEP-JTQLQIEISA-N -1 0 360.388 -0.173 20 10 FBCDRM CS(=O)(=O)CC[C@@H](NC(=O)[O-])C(=O)NCCc1ccc(O)c(O)c1 ZINC000833894058 605439112 /nfs/dbraw/zinc/43/91/12/605439112.db2.gz HBXFQNRRQNCNEP-SNVBAGLBSA-N -1 0 360.388 -0.173 20 10 FBCDRM NC(=O)C[C@@H](NC(=O)[O-])C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000833983422 605668393 /nfs/dbraw/zinc/66/83/93/605668393.db2.gz UUSKJURXAMVUJV-CYBMUJFWSA-N -1 0 350.375 -0.349 20 10 FBCDRM NC(=O)C[C@H](NC(=O)[O-])C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000833983423 605668340 /nfs/dbraw/zinc/66/83/40/605668340.db2.gz UUSKJURXAMVUJV-ZDUSSCGKSA-N -1 0 350.375 -0.349 20 10 FBCDRM NC(=O)C[C@@H](NC(=O)[O-])C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000833983672 605753806 /nfs/dbraw/zinc/75/38/06/605753806.db2.gz VZJUZOWRFYDHRX-GFCCVEGCSA-N -1 0 368.365 -0.210 20 10 FBCDRM NC(=O)C[C@H](NC(=O)[O-])C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000833983673 605753789 /nfs/dbraw/zinc/75/37/89/605753789.db2.gz VZJUZOWRFYDHRX-LBPRGKRZSA-N -1 0 368.365 -0.210 20 10 FBCDRM O=C([O-])NCC(=O)NCC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000834196639 605371664 /nfs/dbraw/zinc/37/16/64/605371664.db2.gz OUJLAMFBXSZMBW-UHFFFAOYSA-N -1 0 350.375 -0.477 20 10 FBCDRM O=C([O-])NCC(=O)NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000834196959 605338739 /nfs/dbraw/zinc/33/87/39/605338739.db2.gz SUVSQSUEPOTKAM-UHFFFAOYSA-N -1 0 368.365 -0.338 20 10 FBCDRM O=C([O-])COCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000844245086 661212683 /nfs/dbraw/zinc/21/26/83/661212683.db2.gz ZIQKUIXVQUZPHQ-UHFFFAOYSA-N -1 0 356.400 -0.361 20 10 FBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)N(C)CCOC)ccc1[O-] ZINC000844665040 661215734 /nfs/dbraw/zinc/21/57/34/661215734.db2.gz ABEZCZKIPMTVGU-UHFFFAOYSA-N -1 0 353.422 -0.465 20 10 FBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)N2CCCOCC2)ccc1[O-] ZINC000844665631 661215719 /nfs/dbraw/zinc/21/57/19/661215719.db2.gz KQFNQPOYULORDA-UHFFFAOYSA-N -1 0 365.433 -0.321 20 10 FBCDRM CS(=O)(=O)N1CCN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CC1 ZINC001118251178 843225810 /nfs/dbraw/zinc/22/58/10/843225810.db2.gz KGXGOQTXTAMEFU-UHFFFAOYSA-N -1 0 355.376 -0.790 20 10 FBCDRM O=C(CN1C(=O)CSC1=S)Nc1ccc2c(c1)S(=O)(=O)[N-]C2=O ZINC001144847534 839895233 /nfs/dbraw/zinc/89/52/33/839895233.db2.gz UKHKREKRIZAMFR-UHFFFAOYSA-N -1 0 371.421 -0.083 20 10 FBCDRM N=C(NC(=O)CN1C(=O)CSC1=S)SCCS(=O)(=O)[O-] ZINC001144848231 839895395 /nfs/dbraw/zinc/89/53/95/839895395.db2.gz HVJDYHFRWUYSKK-UHFFFAOYSA-N -1 0 357.460 -0.481 20 10 FBCDRM CS(=O)(=O)N1CCN(C(=O)c2cc(=O)n(-c3ccccc3)[n-]2)CC1 ZINC001147885555 839940083 /nfs/dbraw/zinc/94/00/83/839940083.db2.gz VRMWIUTXMHJXKP-UHFFFAOYSA-N -1 0 350.400 -0.117 20 10 FBCDRM O=C(NCCN1CCCS1(=O)=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147893202 839939922 /nfs/dbraw/zinc/93/99/22/839939922.db2.gz LMSKSMRGBNRIST-UHFFFAOYSA-N -1 0 350.400 -0.069 20 10 FBCDRM NOCCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552030 840496382 /nfs/dbraw/zinc/49/63/82/840496382.db2.gz AKSSBEXRAFLPEA-RXMQYKEDSA-N -1 0 350.283 -0.414 20 10 FBCDRM NOCCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552031 840495922 /nfs/dbraw/zinc/49/59/22/840495922.db2.gz AKSSBEXRAFLPEA-YFKPBYRVSA-N -1 0 350.283 -0.414 20 10 FBCDRM C[C@H]1[C@H](NC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1S(=O)(=O)[O-] ZINC001193236611 841017397 /nfs/dbraw/zinc/01/73/97/841017397.db2.gz JLMNQELGCJUQTO-NVNXEXLPSA-N -1 0 350.736 -0.117 20 10 FBCDRM CCOC(=O)CS(=O)(=O)[N-][C@@H](Cc1ccc(O)c(O)c1)C(=O)OC ZINC001195931523 841294728 /nfs/dbraw/zinc/29/47/28/841294728.db2.gz VJCOANPKOUBZPC-JTQLQIEISA-N -1 0 361.372 -0.336 20 10 FBCDRM N=c1nc(OS(=O)(=O)[O-])c(N)c(N)n1C(=O)Cc1ccc(N)cc1 ZINC001218602524 844719413 /nfs/dbraw/zinc/71/94/13/844719413.db2.gz OKSUMGNMPJDWKV-UHFFFAOYSA-N -1 0 354.348 -0.826 20 10 FBCDRM C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])C(=O)NCC(N)=O ZINC001251444767 846152584 /nfs/dbraw/zinc/15/25/84/846152584.db2.gz LUPVBLXYBKEDQD-YFKPBYRVSA-N -1 0 370.214 -0.033 20 10 FBCDRM NC(=O)CNC(=O)CNS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251447965 846152775 /nfs/dbraw/zinc/15/27/75/846152775.db2.gz SGEVVPIFTARVDI-UHFFFAOYSA-N -1 0 356.187 -0.421 20 10 FBCDRM NC(=O)C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])C(N)=O ZINC001251448393 846152741 /nfs/dbraw/zinc/15/27/41/846152741.db2.gz ZSZLKIMYPFVTBZ-LURJTMIESA-N -1 0 356.187 -0.293 20 10 FBCDRM CN1CCc2c(sc([N-]S(=O)(=O)CS(C)(=O)=O)c2C(N)=O)C1 ZINC001260583359 846466675 /nfs/dbraw/zinc/46/66/75/846466675.db2.gz AXYKWRUWACMOSR-UHFFFAOYSA-N -1 0 367.474 -0.421 20 10 FBCDRM COC(=O)c1cc(O)c(OC)cc1[N-]S(=O)(=O)CS(C)(=O)=O ZINC001260590225 846470652 /nfs/dbraw/zinc/47/06/52/846470652.db2.gz CTWULVNVCDWGIC-UHFFFAOYSA-N -1 0 353.374 -0.069 20 10 FBCDRM CCS(=O)(=O)N1CCN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CC1 ZINC001262480015 846717683 /nfs/dbraw/zinc/71/76/83/846717683.db2.gz VWJRQDFCQLROSJ-UHFFFAOYSA-N -1 0 369.403 -0.400 20 10 FBCDRM CCOCCN1C(=O)COCC12CN(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001270741785 836232021 /nfs/dbraw/zinc/23/20/21/836232021.db2.gz GYIFNIVFOHMFGY-UHFFFAOYSA-N -1 0 351.359 -0.417 20 10 FBCDRM COCCCN1CC2(CN(C(=O)c3cc([O-])[nH]c(=O)c3)C2)OCC1=O ZINC001270742083 836231856 /nfs/dbraw/zinc/23/18/56/836231856.db2.gz IJMVFXHATYFBNO-UHFFFAOYSA-N -1 0 351.359 -0.417 20 10 FBCDRM O=C(c1cc([O-])[nH]c(=O)c1)N1C[C@@]2(F)C(=O)N(C3COC3)C[C@@]2(F)C1 ZINC001270742316 836232970 /nfs/dbraw/zinc/23/29/70/836232970.db2.gz METSHAXVCAVPJZ-LSDHHAIUSA-N -1 0 355.297 -0.394 20 10 FBCDRM CCOCCN1CC2(CN(C(=O)c3cc([O-])[nH]c(=O)c3)C2)OCC1=O ZINC001270742642 836232770 /nfs/dbraw/zinc/23/27/70/836232770.db2.gz VZNZIMCXIFSRLW-UHFFFAOYSA-N -1 0 351.359 -0.417 20 10 FBCDRM COCCCN1C(=O)COCC12CN(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001270742873 836232713 /nfs/dbraw/zinc/23/27/13/836232713.db2.gz RCTAKQVCMVLMFJ-UHFFFAOYSA-N -1 0 351.359 -0.417 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cccc(O)c1O)C2 ZINC001271158160 836295365 /nfs/dbraw/zinc/29/53/65/836295365.db2.gz DQXDIKNXUVLCCD-QLJPJBMISA-N -1 0 368.411 -0.279 20 10 FBCDRM CN(C)C(=O)CN1C[C@@H]2COC[C@H](C1)N2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001271795802 836391512 /nfs/dbraw/zinc/39/15/12/836391512.db2.gz ATRZZXKPLPUSHD-TXEJJXNPSA-N -1 0 350.375 -0.894 20 10 FBCDRM CN(C)S(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cc([O-])[nH]c(=O)c3)[C@@H]2C1 ZINC001271800591 836393558 /nfs/dbraw/zinc/39/35/58/836393558.db2.gz DEGTYTVYHQSGIB-GXSJLCMTSA-N -1 0 356.404 -0.555 20 10 FBCDRM COCCOCN1CCO[C@H]2CN(C(=O)c3cc([O-])[nH]c(=O)c3)C[C@H]21 ZINC001271800611 836394444 /nfs/dbraw/zinc/39/44/44/836394444.db2.gz DZOYBFGPPUDDJO-OLZOCXBDSA-N -1 0 353.375 -0.362 20 10 FBCDRM COCCOCN1CCO[C@H]2CN(C(=O)c3cc([O-])[nH]c(=O)c3)C[C@@H]21 ZINC001271800612 836394870 /nfs/dbraw/zinc/39/48/70/836394870.db2.gz DZOYBFGPPUDDJO-STQMWFEESA-N -1 0 353.375 -0.362 20 10 FBCDRM CN(C)S(=O)(=O)N1CC2(C1)CCN(C(=O)c1cc([O-])[nH]c(=O)c1)CC2 ZINC001271801050 836393466 /nfs/dbraw/zinc/39/34/66/836393466.db2.gz HJBOKOXSKASQRW-UHFFFAOYSA-N -1 0 370.431 -0.163 20 10 FBCDRM CN(C)S(=O)(=O)N1CCC2(CN(C(=O)c3cc([O-])[nH]c(=O)c3)C2)C1 ZINC001271801079 836393330 /nfs/dbraw/zinc/39/33/30/836393330.db2.gz HTZHTMTUXHMXQB-UHFFFAOYSA-N -1 0 356.404 -0.553 20 10 FBCDRM CN(C)S(=O)(=O)N1C[C@H]2C[C@@H](C1)N(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001271801126 836394272 /nfs/dbraw/zinc/39/42/72/836394272.db2.gz IDPOVHVKPCYTLN-KOLCDFICSA-N -1 0 356.404 -0.555 20 10 FBCDRM COCCOCN1C[C@@H]2CN(C(=O)c3cc([O-])[nH]c(=O)c3)C[C@H](C1)O2 ZINC001271801130 836394382 /nfs/dbraw/zinc/39/43/82/836394382.db2.gz IFHLFXDVJNALIJ-BETUJISGSA-N -1 0 353.375 -0.362 20 10 FBCDRM COCCOCN1C[C@@H]2COC[C@H](C1)N2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001271801132 836394626 /nfs/dbraw/zinc/39/46/26/836394626.db2.gz IFUJFLPQQHXOBB-BETUJISGSA-N -1 0 353.375 -0.362 20 10 FBCDRM CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001271802167 836394339 /nfs/dbraw/zinc/39/43/39/836394339.db2.gz RILQXWWFMLZQSR-PHIMTYICSA-N -1 0 356.404 -0.412 20 10 FBCDRM CN(C)S(=O)(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001271802747 836395368 /nfs/dbraw/zinc/39/53/68/836395368.db2.gz ZSOXUXQVTVNDDE-QWRGUYRKSA-N -1 0 356.404 -0.412 20 10 FBCDRM CN(C)S(=O)(=O)N1CCC2(CN(C(=O)c3cc(O)c(O)c(O)c3)C2)C1 ZINC001272050303 836437685 /nfs/dbraw/zinc/43/76/85/836437685.db2.gz ZEUKHFSTZDNMPQ-UHFFFAOYSA-N -1 0 371.415 -0.242 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@@H]1CC12CN(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001272159823 836494912 /nfs/dbraw/zinc/49/49/12/836494912.db2.gz GIMJLCBNAVFJJQ-JTQLQIEISA-N -1 0 369.399 -0.884 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@H]1CC12CN(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001272159825 836494937 /nfs/dbraw/zinc/49/49/37/836494937.db2.gz GIMJLCBNAVFJJQ-SNVBAGLBSA-N -1 0 369.399 -0.884 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001272160195 836495121 /nfs/dbraw/zinc/49/51/21/836495121.db2.gz JIKVOKKLXBMXGP-BMIGLBTASA-N -1 0 369.399 -0.742 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc([O-])[nH]c(=O)c1 ZINC001272160198 836495145 /nfs/dbraw/zinc/49/51/45/836495145.db2.gz JIKVOKKLXBMXGP-ZUZCIYMTSA-N -1 0 369.399 -0.742 20 10 FBCDRM CS(=O)(=O)CCNC(=O)C12CC(NC(=O)c3cc([O-])[nH]c(=O)c3)(C1)C2 ZINC001272160517 836495137 /nfs/dbraw/zinc/49/51/37/836495137.db2.gz OAJDWCARLRGVRZ-UHFFFAOYSA-N -1 0 369.399 -0.694 20 10 FBCDRM CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc([O-])[nH]c(=O)c1)C2 ZINC001272160899 836494945 /nfs/dbraw/zinc/49/49/45/836494945.db2.gz OZSVXQAWMLXVGF-MEBBXXQBSA-N -1 0 369.399 -0.884 20 10 FBCDRM O=C(NCC(F)F)C1=NO[C@@H]2CN(C(=O)c3cc([O-])[nH]c(=O)c3)C[C@H]12 ZINC001272161592 836494771 /nfs/dbraw/zinc/49/47/71/836494771.db2.gz VTMSEUPXCNMWMO-JGVFFNPUSA-N -1 0 356.285 -0.299 20 10 FBCDRM C[C@H]1CN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CCN1S(C)(=O)=O ZINC001326553566 849283113 /nfs/dbraw/zinc/28/31/13/849283113.db2.gz SENHBWBTJXWIDP-VIFPVBQESA-N -1 0 369.403 -0.401 20 10 FBCDRM O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1n[nH]c(=O)[n-]1 ZINC001328661504 849613560 /nfs/dbraw/zinc/61/35/60/849613560.db2.gz IYQYTOBJNHXLLW-UHFFFAOYSA-N -1 0 351.388 -0.325 20 10 FBCDRM CCNS(=O)(=O)[C@H]1CCN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1 ZINC001329696323 849795557 /nfs/dbraw/zinc/79/55/57/849795557.db2.gz OGERSFKMEDABNQ-JTQLQIEISA-N -1 0 369.403 -0.353 20 10 FBCDRM CCNS(=O)(=O)[C@@H]1CCN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1 ZINC001329696324 849795148 /nfs/dbraw/zinc/79/51/48/849795148.db2.gz OGERSFKMEDABNQ-SNVBAGLBSA-N -1 0 369.403 -0.353 20 10 FBCDRM CS(=O)(=O)N1CCCN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CC1 ZINC001332630233 850250450 /nfs/dbraw/zinc/25/04/50/850250450.db2.gz FREWOSCBUHYTLB-UHFFFAOYSA-N -1 0 369.403 -0.400 20 10 FBCDRM C[C@@H]1CN(Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CCN1S(C)(=O)=O ZINC001333145887 850329137 /nfs/dbraw/zinc/32/91/37/850329137.db2.gz SENHBWBTJXWIDP-SECBINFHSA-N -1 0 369.403 -0.401 20 10 FBCDRM CO[N-]C(=O)CNC(=O)C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC001333271707 850347198 /nfs/dbraw/zinc/34/71/98/850347198.db2.gz JBRFUPTXMBJGQR-UHFFFAOYSA-N -1 0 366.443 -0.350 20 10 FBCDRM CO[N-]C(=O)CNC(=O)C(=O)N[C@H](C)Cc1ccc(N(C)C)cc1C ZINC001334308604 850472396 /nfs/dbraw/zinc/47/23/96/850472396.db2.gz MXAIZSGRMJLZJU-GFCCVEGCSA-N -1 0 350.419 -0.098 20 10 FBCDRM CO[N-]C(=O)CNC(=O)C(=O)N[C@@H](C)Cc1ccc(N(C)C)cc1C ZINC001334308607 850472411 /nfs/dbraw/zinc/47/24/11/850472411.db2.gz MXAIZSGRMJLZJU-LBPRGKRZSA-N -1 0 350.419 -0.098 20 10 FBCDRM