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-][N-]C(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F ZINC000013032845 956909654 /nfs/dbraw/zinc/90/96/54/956909654.db2.gz ZLJKXDJBCQVUCN-SSDOTTSWSA-N -3 1 380.375 -0.732 20 0 GBADML O=C([O-])c1cc(S(=O)(=O)[N-][N-]C(=O)[C@H]2CCS(=O)(=O)C2)ccc1F ZINC000013032847 956910322 /nfs/dbraw/zinc/91/03/22/956910322.db2.gz ZLJKXDJBCQVUCN-ZETCQYMHSA-N -3 1 380.375 -0.732 20 0 GBADML COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-][N-]C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000032589090 637528307 /nfs/dbraw/zinc/52/83/07/637528307.db2.gz SUOJMGKQQRQRCO-SECBINFHSA-N -2 1 394.427 -0.573 20 0 GBADML COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-][N-]C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000032589091 637528399 /nfs/dbraw/zinc/52/83/99/637528399.db2.gz SUOJMGKQQRQRCO-VIFPVBQESA-N -2 1 394.427 -0.573 20 0 GBADML Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000032589092 637528347 /nfs/dbraw/zinc/52/83/47/637528347.db2.gz XKBAXFKMAXCPEB-SECBINFHSA-N -2 1 377.400 -0.353 20 0 GBADML Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000032589093 637528258 /nfs/dbraw/zinc/52/82/58/637528258.db2.gz XKBAXFKMAXCPEB-VIFPVBQESA-N -2 1 377.400 -0.353 20 0 GBADML CNC(=O)c1cc(S(=O)(=O)[N-][N-]C(=O)c2n[nH]c3c2CCCC3)cn1C ZINC000046071024 1070918141 /nfs/dbraw/zinc/91/81/41/1070918141.db2.gz ONHXFUKWOPVOPH-UHFFFAOYSA-N -2 1 380.430 -0.390 20 0 GBADML CNC(=O)[N-][N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br ZINC000048961914 637351227 /nfs/dbraw/zinc/35/12/27/637351227.db2.gz PBJRANUYCIOGFL-UHFFFAOYSA-N -2 1 386.249 -0.025 20 0 GBADML O=C([N-][N-]S(=O)(=O)c1c(Cl)nc2ccccn21)[C@@H]1CCS(=O)(=O)C1 ZINC000055575953 637479379 /nfs/dbraw/zinc/47/93/79/637479379.db2.gz NGTZNVDUOVQICT-MRVPVSSYSA-N -2 1 392.846 -0.268 20 0 GBADML O=C([N-][N-]S(=O)(=O)c1c(Cl)nc2ccccn21)[C@H]1CCS(=O)(=O)C1 ZINC000055575956 637479552 /nfs/dbraw/zinc/47/95/52/637479552.db2.gz NGTZNVDUOVQICT-QMMMGPOBSA-N -2 1 392.846 -0.268 20 0 GBADML COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000055576002 637479225 /nfs/dbraw/zinc/47/92/25/637479225.db2.gz QEMVFIVTSBGJTJ-MRVPVSSYSA-N -2 1 393.399 -0.652 20 0 GBADML COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000055576004 637479564 /nfs/dbraw/zinc/47/95/64/637479564.db2.gz QEMVFIVTSBGJTJ-QMMMGPOBSA-N -2 1 393.399 -0.652 20 0 GBADML Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][N-]C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000055576034 637479264 /nfs/dbraw/zinc/47/92/64/637479264.db2.gz YOTKWVYYOATENH-SECBINFHSA-N -2 1 377.400 -0.353 20 0 GBADML Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][N-]C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000055576035 637479630 /nfs/dbraw/zinc/47/96/30/637479630.db2.gz YOTKWVYYOATENH-VIFPVBQESA-N -2 1 377.400 -0.353 20 0 GBADML N#Cc1cc(S(=O)(=O)[N-][N-]C(=O)[C@@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000055576038 637479585 /nfs/dbraw/zinc/47/95/85/637479585.db2.gz FVACGRBCHHINGL-MRVPVSSYSA-N -2 1 377.831 -0.044 20 0 GBADML N#Cc1cc(S(=O)(=O)[N-][N-]C(=O)[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000055576039 637479443 /nfs/dbraw/zinc/47/94/43/637479443.db2.gz FVACGRBCHHINGL-QMMMGPOBSA-N -2 1 377.831 -0.044 20 0 GBADML Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][N-]C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000057124829 637480972 /nfs/dbraw/zinc/48/09/72/637480972.db2.gz VTZWNWFHFLOMRT-SECBINFHSA-N -2 1 392.415 -0.417 20 0 GBADML Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][N-]C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000057124830 637480921 /nfs/dbraw/zinc/48/09/21/637480921.db2.gz VTZWNWFHFLOMRT-VIFPVBQESA-N -2 1 392.415 -0.417 20 0 GBADML N#Cc1cc(S(=O)(=O)[N-][N-]C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000057124860 637481732 /nfs/dbraw/zinc/48/17/32/637481732.db2.gz AERYCKMFDBWONH-SECBINFHSA-N -2 1 392.846 -0.109 20 0 GBADML N#Cc1cc(S(=O)(=O)[N-][N-]C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000057124861 637481868 /nfs/dbraw/zinc/48/18/68/637481868.db2.gz AERYCKMFDBWONH-VIFPVBQESA-N -2 1 392.846 -0.109 20 0 GBADML Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][N-]C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000057124862 1071281274 /nfs/dbraw/zinc/28/12/74/1071281274.db2.gz FIYCCOYTUORRIN-SSDOTTSWSA-N -2 1 385.855 -0.938 20 0 GBADML Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][N-]C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000057124863 1071281021 /nfs/dbraw/zinc/28/10/21/1071281021.db2.gz FIYCCOYTUORRIN-ZETCQYMHSA-N -2 1 385.855 -0.938 20 0 GBADML O=C([N-][N-]S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCS(=O)(=O)C1 ZINC000057124874 1071281120 /nfs/dbraw/zinc/28/11/20/1071281120.db2.gz LAUYNCLUAZTDIV-SECBINFHSA-N -2 1 391.427 -0.863 20 0 GBADML O=C([N-][N-]S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCS(=O)(=O)C1 ZINC000057124875 1071281237 /nfs/dbraw/zinc/28/12/37/1071281237.db2.gz LAUYNCLUAZTDIV-VIFPVBQESA-N -2 1 391.427 -0.863 20 0 GBADML CC(=O)c1cccc(S(=O)(=O)[N-][N-]C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000057124934 1071281257 /nfs/dbraw/zinc/28/12/57/1071281257.db2.gz DCBQBAGIKGAPQP-LLVKDONJSA-N -2 1 375.428 -0.431 20 0 GBADML CC(=O)c1cccc(S(=O)(=O)[N-][N-]C(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000057124935 1071281063 /nfs/dbraw/zinc/28/10/63/1071281063.db2.gz DCBQBAGIKGAPQP-NSHDSACASA-N -2 1 375.428 -0.431 20 0 GBADML Cc1ccc(S(=O)(=O)[N-][N-]C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] ZINC000057124978 637481976 /nfs/dbraw/zinc/48/19/76/637481976.db2.gz SJEKRUJRJRZYJG-SECBINFHSA-N -2 1 392.415 -0.417 20 0 GBADML Cc1ccc(S(=O)(=O)[N-][N-]C(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] ZINC000057124979 637481676 /nfs/dbraw/zinc/48/16/76/637481676.db2.gz SJEKRUJRJRZYJG-VIFPVBQESA-N -2 1 392.415 -0.417 20 0 GBADML COc1ccc(S(=O)(=O)[N-][N-]C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000057124988 1071280919 /nfs/dbraw/zinc/28/09/19/1071280919.db2.gz XCJJBTUHSLPXAB-SECBINFHSA-N -2 1 393.443 -0.617 20 0 GBADML COc1ccc(S(=O)(=O)[N-][N-]C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000057124989 1073280537 /nfs/dbraw/zinc/28/05/37/1073280537.db2.gz XCJJBTUHSLPXAB-VIFPVBQESA-N -2 1 393.443 -0.617 20 0 GBADML Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000057125040 637482127 /nfs/dbraw/zinc/48/21/27/637482127.db2.gz FEGCJGQIWPYDLC-SECBINFHSA-N -2 1 392.415 -0.417 20 0 GBADML Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000057125041 637481736 /nfs/dbraw/zinc/48/17/36/637481736.db2.gz FEGCJGQIWPYDLC-VIFPVBQESA-N -2 1 392.415 -0.417 20 0 GBADML Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][N-]C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000057125084 637481804 /nfs/dbraw/zinc/48/18/04/637481804.db2.gz ZBGOZGILMJYIGT-SECBINFHSA-N -2 1 392.415 -0.417 20 0 GBADML Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][N-]C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000057125085 637482101 /nfs/dbraw/zinc/48/21/01/637482101.db2.gz ZBGOZGILMJYIGT-VIFPVBQESA-N -2 1 392.415 -0.417 20 0 GBADML Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000057125086 637376593 /nfs/dbraw/zinc/37/65/93/637376593.db2.gz UFMSKLZEYBQLJD-SECBINFHSA-N -2 1 392.415 -0.417 20 0 GBADML Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][N-]C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000057125087 637481708 /nfs/dbraw/zinc/48/17/08/637481708.db2.gz UFMSKLZEYBQLJD-VIFPVBQESA-N -2 1 392.415 -0.417 20 0 GBADML CNS(=O)(=O)c1cccc(S(=O)(=O)[N-][N-]C(=O)NCc2ccco2)c1 ZINC000064477324 637349386 /nfs/dbraw/zinc/34/93/86/637349386.db2.gz AVUCPEHCYKWVKF-UHFFFAOYSA-N -2 1 388.427 -0.120 20 0 GBADML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000067116715 637382982 /nfs/dbraw/zinc/38/29/82/637382982.db2.gz UUJLKFXQUNKOCT-SNVBAGLBSA-N -2 1 391.427 -0.099 20 0 GBADML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000067116716 637382842 /nfs/dbraw/zinc/38/28/42/637382842.db2.gz UUJLKFXQUNKOCT-JTQLQIEISA-N -2 1 391.427 -0.099 20 0 GBADML COC(=O)c1ccc(F)c(S(=O)(=O)[N-][N-]C(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000145632434 677368918 /nfs/dbraw/zinc/36/89/18/677368918.db2.gz SNVBPPZYGSAKQV-SECBINFHSA-N -2 1 394.402 -0.644 20 0 GBADML COC(=O)c1ccc(F)c(S(=O)(=O)[N-][N-]C(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000145632632 677367949 /nfs/dbraw/zinc/36/79/49/677367949.db2.gz SNVBPPZYGSAKQV-VIFPVBQESA-N -2 1 394.402 -0.644 20 0 GBADML C[N-]S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCC[C@H](C(=O)[O-])C2)o1 ZINC000262218822 1073315713 /nfs/dbraw/zinc/31/57/13/1073315713.db2.gz QRTXYZFMRBYRRT-JTQLQIEISA-N -2 1 387.414 -0.417 20 0 GBADML C[N-]S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)[O-])C2)o1 ZINC000262218823 1073315785 /nfs/dbraw/zinc/31/57/85/1073315785.db2.gz QRTXYZFMRBYRRT-SNVBAGLBSA-N -2 1 387.414 -0.417 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])o1 ZINC000262327659 600896027 /nfs/dbraw/zinc/89/60/27/600896027.db2.gz DOPGZYAZWPYWES-AXFHLTTASA-N -2 1 399.425 -0.099 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)o1 ZINC000262327662 600896155 /nfs/dbraw/zinc/89/61/55/600896155.db2.gz DOPGZYAZWPYWES-DCAQKATOSA-N -2 1 399.425 -0.099 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])o1 ZINC000262327664 600895811 /nfs/dbraw/zinc/89/58/11/600895811.db2.gz DOPGZYAZWPYWES-MXWKQRLJSA-N -2 1 399.425 -0.099 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)o1 ZINC000262327666 600895902 /nfs/dbraw/zinc/89/59/02/600895902.db2.gz DOPGZYAZWPYWES-VWYCJHECSA-N -2 1 399.425 -0.099 20 0 GBADML COCCN(CC(=O)[O-])C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000262399094 600382518 /nfs/dbraw/zinc/38/25/18/600382518.db2.gz LXMAHZSJHDRRNZ-UHFFFAOYSA-N -2 1 382.417 -0.181 20 0 GBADML CCC(CC)(CNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)C(=O)[O-] ZINC000263032771 637369177 /nfs/dbraw/zinc/36/91/77/637369177.db2.gz HJLURAYCUBSZSW-UHFFFAOYSA-N -2 1 375.403 -0.336 20 0 GBADML CC(C)C[C@H](CNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)C(=O)[O-] ZINC000263059762 600969515 /nfs/dbraw/zinc/96/95/15/600969515.db2.gz MIWSGQDGJYJBNL-SECBINFHSA-N -2 1 375.403 -0.480 20 0 GBADML CC(C)C[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)C(=O)[O-] ZINC000263059764 600969404 /nfs/dbraw/zinc/96/94/04/600969404.db2.gz MIWSGQDGJYJBNL-VIFPVBQESA-N -2 1 375.403 -0.480 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-]CC(=O)NCC(=O)[O-])c(Br)o1 ZINC000268331472 530221468 /nfs/dbraw/zinc/22/14/68/530221468.db2.gz BVTFUENZEWVUTR-UHFFFAOYSA-N -2 1 399.175 -0.692 20 0 GBADML Cc1cc(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000271887304 1072365350 /nfs/dbraw/zinc/36/53/50/1072365350.db2.gz SFFVSBXUOJQWDJ-VIFPVBQESA-N -2 1 381.414 -0.150 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@H](CCc2ccccc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000274888742 1072224160 /nfs/dbraw/zinc/22/41/60/1072224160.db2.gz FOBFKERKDLUQDD-GFCCVEGCSA-N -2 1 381.410 -0.552 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@@H](CCc2ccccc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000274889428 1072224358 /nfs/dbraw/zinc/22/43/58/1072224358.db2.gz FOBFKERKDLUQDD-LBPRGKRZSA-N -2 1 381.410 -0.552 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])c(Br)o1 ZINC000274895013 530235101 /nfs/dbraw/zinc/23/51/01/530235101.db2.gz GVDZSPGTUYOEMR-BYPYZUCNSA-N -2 1 399.175 -0.564 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-][C@H](CC(N)=O)C(=O)[O-])c(Br)o1 ZINC000274895015 530235068 /nfs/dbraw/zinc/23/50/68/530235068.db2.gz GVDZSPGTUYOEMR-SCSAIBSYSA-N -2 1 399.175 -0.564 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-][C@H](CCO)C(=O)[O-])c(Br)o1 ZINC000274911751 530235121 /nfs/dbraw/zinc/23/51/21/530235121.db2.gz KTJLBDVLMZLFQE-RXMQYKEDSA-N -2 1 386.176 -0.057 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)O)c(Br)o1 ZINC000274937983 530235085 /nfs/dbraw/zinc/23/50/85/530235085.db2.gz QKDSLMJNOAQPRW-FBCQKBJTSA-N -2 1 386.176 -0.059 20 0 GBADML Cc1ccc(C[C@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])cc1 ZINC000274960416 1072227658 /nfs/dbraw/zinc/22/76/58/1072227658.db2.gz JALMPFULLPCHHH-CYBMUJFWSA-N -2 1 395.437 -0.386 20 0 GBADML Cc1ccc(C[C@@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])cc1 ZINC000274960419 1072227734 /nfs/dbraw/zinc/22/77/34/1072227734.db2.gz JALMPFULLPCHHH-ZDUSSCGKSA-N -2 1 395.437 -0.386 20 0 GBADML Cc1ccccc1C[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000274962235 1072228401 /nfs/dbraw/zinc/22/84/01/1072228401.db2.gz HRJYUCLLCGWDGV-CYBMUJFWSA-N -2 1 395.437 -0.386 20 0 GBADML Cc1ccccc1C[C@@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000274962237 1072228499 /nfs/dbraw/zinc/22/84/99/1072228499.db2.gz HRJYUCLLCGWDGV-ZDUSSCGKSA-N -2 1 395.437 -0.386 20 0 GBADML C[C@H](C(=O)[O-])[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000274971640 601127915 /nfs/dbraw/zinc/12/79/15/601127915.db2.gz ITIDHBYGTTWPBM-GWCFXTLKSA-N -2 1 381.410 -0.176 20 0 GBADML C[C@H](C(=O)[O-])[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000274971642 601127790 /nfs/dbraw/zinc/12/77/90/601127790.db2.gz ITIDHBYGTTWPBM-GXFFZTMASA-N -2 1 381.410 -0.176 20 0 GBADML C[C@@H](C(=O)[O-])[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000274971645 601127835 /nfs/dbraw/zinc/12/78/35/601127835.db2.gz ITIDHBYGTTWPBM-MFKMUULPSA-N -2 1 381.410 -0.176 20 0 GBADML C[C@@H](C(=O)[O-])[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000274971647 601127894 /nfs/dbraw/zinc/12/78/94/601127894.db2.gz ITIDHBYGTTWPBM-ZWNOBZJWSA-N -2 1 381.410 -0.176 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@H](Cc2ccc(F)cc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000274977069 1072229408 /nfs/dbraw/zinc/22/94/08/1072229408.db2.gz LBTDSHCKEZNDGV-LLVKDONJSA-N -2 1 385.373 -0.803 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2ccc(F)cc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000274977074 1072229359 /nfs/dbraw/zinc/22/93/59/1072229359.db2.gz LBTDSHCKEZNDGV-NSHDSACASA-N -2 1 385.373 -0.803 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-]CC[C@H](O)C(=O)[O-])c(Br)o1 ZINC000274994484 530235845 /nfs/dbraw/zinc/23/58/45/530235845.db2.gz ZQZUHMOQNPCXIP-YFKPBYRVSA-N -2 1 386.176 -0.057 20 0 GBADML Cn1cc(S(=O)(=O)[N-]Cc2ccc(C(=O)[O-])c(C3CC3)n2)c(=O)n(C)c1=O ZINC000275023535 962816318 /nfs/dbraw/zinc/81/63/18/962816318.db2.gz SFLUYWSWMBRQOP-UHFFFAOYSA-N -2 1 394.409 -0.467 20 0 GBADML COc1cccc(C[C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275038460 1072235088 /nfs/dbraw/zinc/23/50/88/1072235088.db2.gz GPDLFTGRMCWCGM-GFCCVEGCSA-N -2 1 397.409 -0.933 20 0 GBADML COc1cccc(C[C@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275038461 1072234674 /nfs/dbraw/zinc/23/46/74/1072234674.db2.gz GPDLFTGRMCWCGM-LBPRGKRZSA-N -2 1 397.409 -0.933 20 0 GBADML COC(=O)c1cc(S(=O)(=O)[N-][C@@H](CCO)C(=O)[O-])c(Br)o1 ZINC000275068122 530236180 /nfs/dbraw/zinc/23/61/80/530236180.db2.gz KTJLBDVLMZLFQE-YFKPBYRVSA-N -2 1 386.176 -0.057 20 0 GBADML CCS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)CCS(C)(=O)=O)c1 ZINC000275081482 530236148 /nfs/dbraw/zinc/23/61/48/530236148.db2.gz YSVGZIYPAFXSPW-UHFFFAOYSA-N -2 1 399.468 -0.035 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@H](CCC(=O)[O-])c2ccccc2)c(=O)n(C)c1=O ZINC000275182181 599980188 /nfs/dbraw/zinc/98/01/88/599980188.db2.gz DOBPRBSZJGUYCP-GFCCVEGCSA-N -2 1 381.410 -0.032 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c2ccccc2)c(=O)n(C)c1=O ZINC000275182183 599980082 /nfs/dbraw/zinc/98/00/82/599980082.db2.gz DOBPRBSZJGUYCP-LBPRGKRZSA-N -2 1 381.410 -0.032 20 0 GBADML Cc1cc(C)cc(C[C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275182275 1072254450 /nfs/dbraw/zinc/25/44/50/1072254450.db2.gz DPNZCCUUSFFZHI-CYBMUJFWSA-N -2 1 395.437 -0.325 20 0 GBADML Cc1cc(C)cc(C[C@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275182280 1072254291 /nfs/dbraw/zinc/25/42/91/1072254291.db2.gz DPNZCCUUSFFZHI-ZDUSSCGKSA-N -2 1 395.437 -0.325 20 0 GBADML Cc1nc(CC[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)sc1C(=O)[O-] ZINC000275233730 530237008 /nfs/dbraw/zinc/23/70/08/530237008.db2.gz JMULPVQSHYRZLF-UHFFFAOYSA-N -2 1 388.427 -0.932 20 0 GBADML Cc1cccc([C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1C ZINC000275278229 1072262191 /nfs/dbraw/zinc/26/21/91/1072262191.db2.gz RJYUAWNZUYLMPX-CYBMUJFWSA-N -2 1 381.410 -0.195 20 0 GBADML Cc1cccc([C@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1C ZINC000275278231 1072261742 /nfs/dbraw/zinc/26/17/42/1072261742.db2.gz RJYUAWNZUYLMPX-ZDUSSCGKSA-N -2 1 381.410 -0.195 20 0 GBADML COc1cccc([C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275324838 1072268891 /nfs/dbraw/zinc/26/88/91/1072268891.db2.gz SUCAJMBLFVPMCY-GFCCVEGCSA-N -2 1 383.382 -0.803 20 0 GBADML COc1cccc([C@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C(=O)[O-])c1 ZINC000275324849 1072269027 /nfs/dbraw/zinc/26/90/27/1072269027.db2.gz SUCAJMBLFVPMCY-LBPRGKRZSA-N -2 1 383.382 -0.803 20 0 GBADML COC(=O)CC[C@@H](NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)C(=O)OC ZINC000276936580 1072246245 /nfs/dbraw/zinc/24/62/45/1072246245.db2.gz YSSDYAMYPQWENK-MRVPVSSYSA-N -2 1 378.341 -0.031 20 0 GBADML CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)[O-] ZINC000278274029 530242856 /nfs/dbraw/zinc/24/28/56/530242856.db2.gz YRTIVRDFEMKCRM-VIFPVBQESA-N -2 1 377.375 -0.339 20 0 GBADML C[N-]S(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-])o1 ZINC000281341853 530245611 /nfs/dbraw/zinc/24/56/11/530245611.db2.gz MNVYLQRDVJTHEC-VIFPVBQESA-N -2 1 375.403 -0.467 20 0 GBADML C[C@@H](OC(C)(C)C)[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000283854015 530211156 /nfs/dbraw/zinc/21/11/56/530211156.db2.gz HZGZMAFNWJELPK-SCZZXKLOSA-N -2 1 377.419 -0.981 20 0 GBADML Cn1cc(S(=O)(=O)[N-]CC[C@H](CC(=O)[O-])C(F)(F)F)c(=O)n(C)c1=O ZINC000285189667 530352321 /nfs/dbraw/zinc/35/23/21/530352321.db2.gz QUKQFIIFABIWEJ-SSDOTTSWSA-N -2 1 387.336 -0.594 20 0 GBADML Cn1cc(S(=O)(=O)[N-]CC[C@@H](CC(=O)[O-])C(F)(F)F)c(=O)n(C)c1=O ZINC000285189676 530352396 /nfs/dbraw/zinc/35/23/96/530352396.db2.gz QUKQFIIFABIWEJ-ZETCQYMHSA-N -2 1 387.336 -0.594 20 0 GBADML COC(=O)C[C@H]([N-]S(=O)(=O)c1nc(C)n(C)c1Br)C(=O)[O-] ZINC000287265249 530355030 /nfs/dbraw/zinc/35/50/30/530355030.db2.gz QIKSQOJNWUIFGB-LURJTMIESA-N -2 1 384.208 -0.214 20 0 GBADML Cc1nc(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-])c(Br)n1C ZINC000287596126 530254212 /nfs/dbraw/zinc/25/42/12/530254212.db2.gz QSFYPDLTZMYBHR-LURJTMIESA-N -3 1 384.208 -0.055 20 0 GBADML Cc1nc(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-])c(Br)n1C ZINC000287596134 530254139 /nfs/dbraw/zinc/25/41/39/530254139.db2.gz QSFYPDLTZMYBHR-ZCFIWIBFSA-N -3 1 384.208 -0.055 20 0 GBADML Cc1nc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])c(Br)n1C ZINC000287598478 530254204 /nfs/dbraw/zinc/25/42/04/530254204.db2.gz QXVMZCCYGBMHOM-UHFFFAOYSA-N -2 1 383.224 -0.640 20 0 GBADML Cc1nc(S(=O)(=O)[N-]CCn2cc(C(=O)[O-])nn2)c(Br)n1C ZINC000287600993 530354723 /nfs/dbraw/zinc/35/47/23/530354723.db2.gz RBWGQLWWAMQRCK-UHFFFAOYSA-N -2 1 393.223 -0.241 20 0 GBADML Cc1nc(S(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)c(Br)n1C ZINC000319205635 637381195 /nfs/dbraw/zinc/38/11/95/637381195.db2.gz OYELYCALFQQBKJ-UHFFFAOYSA-N -2 1 393.223 -0.354 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@@H](C(=O)[O-])c2ccccc2Cl)c(=O)n(C)c1=O ZINC000327806919 530506433 /nfs/dbraw/zinc/50/64/33/530506433.db2.gz JOXLOBFILMLZSG-LLVKDONJSA-N -2 1 387.801 -0.158 20 0 GBADML CSc1n[nH]c([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)n1 ZINC000349550091 530341274 /nfs/dbraw/zinc/34/12/74/530341274.db2.gz HSKLMWFSCHQGTA-MRVPVSSYSA-N -2 1 385.493 -0.633 20 0 GBADML COC(=O)C[C@@H]([N-]S(=O)(=O)c1nc(C)n(C)c1Br)C(=O)[O-] ZINC000379265397 677367713 /nfs/dbraw/zinc/36/77/13/677367713.db2.gz QIKSQOJNWUIFGB-ZCFIWIBFSA-N -2 1 384.208 -0.214 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)o1 ZINC000426714220 600663493 /nfs/dbraw/zinc/66/34/93/600663493.db2.gz BXMDTUIMUBPCII-ZDUSSCGKSA-N -2 1 381.366 -0.401 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)[O-])cc2)o1 ZINC000427973296 600759091 /nfs/dbraw/zinc/75/90/91/600759091.db2.gz PIMUTKYMXLFVTJ-UHFFFAOYSA-N -2 1 381.366 -0.329 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)o1 ZINC000428028949 600663471 /nfs/dbraw/zinc/66/34/71/600663471.db2.gz BXMDTUIMUBPCII-CYBMUJFWSA-N -2 1 381.366 -0.401 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])o1 ZINC000428040071 600870408 /nfs/dbraw/zinc/87/04/08/600870408.db2.gz HUIIFHBBNOPJRC-NSHDSACASA-N -2 1 395.393 -0.531 20 0 GBADML NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])o1 ZINC000428066100 1073222018 /nfs/dbraw/zinc/22/20/18/1073222018.db2.gz HUIIFHBBNOPJRC-LLVKDONJSA-N -2 1 395.393 -0.531 20 0 GBADML CC(=O)Nc1ccc([N-]S(C)(=O)=O)c(C(=O)NC2(c3nn[n-]n3)CC2)c1 ZINC000430344642 1072269555 /nfs/dbraw/zinc/26/95/55/1072269555.db2.gz OTNQVCMCFWBEJU-UHFFFAOYSA-N -2 1 379.402 -0.051 20 0 GBADML Cc1cc(C(=O)NCCNS(=O)(=O)NC(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000430474308 1072391342 /nfs/dbraw/zinc/39/13/42/1072391342.db2.gz YAYQZNSOILPEGX-UHFFFAOYSA-N -2 1 384.418 -0.693 20 0 GBADML CNS(=O)(=O)c1cc(C(=O)[N-]c2nnc([N-]S(C)(=O)=O)s2)c(C)o1 ZINC000434198706 530381201 /nfs/dbraw/zinc/38/12/01/530381201.db2.gz XPUCWMZRWGUHAL-UHFFFAOYSA-N -2 1 395.444 -0.029 20 0 GBADML Cc1cc(C(=O)N(C)C[C@@H](O)CN2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000434486346 1072627046 /nfs/dbraw/zinc/62/70/46/1072627046.db2.gz QLOXDTBRWUAMJD-LLVKDONJSA-N -2 1 377.401 -0.490 20 0 GBADML Cc1cc(C(=O)N(C)C[C@H](O)CN2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000434486347 1072626981 /nfs/dbraw/zinc/62/69/81/1072626981.db2.gz QLOXDTBRWUAMJD-NSHDSACASA-N -2 1 377.401 -0.490 20 0 GBADML CCS(=O)(=O)N1CC(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C1 ZINC000439013129 1072925475 /nfs/dbraw/zinc/92/54/75/1072925475.db2.gz UYFUNBBLVLGJSZ-UHFFFAOYSA-N -2 1 381.414 -0.244 20 0 GBADML CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCc2nc(=O)o[n-]2)c(F)c1 ZINC000439190749 530384918 /nfs/dbraw/zinc/38/49/18/530384918.db2.gz RPLWSMFMSACRKU-UHFFFAOYSA-N -2 1 380.379 -0.606 20 0 GBADML CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)NCc2cn(CC(=O)[O-])nn2)o1 ZINC000439706835 1072963400 /nfs/dbraw/zinc/96/34/00/1072963400.db2.gz KOAYQLRGFIKOOV-UHFFFAOYSA-N -2 1 385.402 -0.038 20 0 GBADML CN(C)S(=O)(=O)c1ccc([O-])c(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)c1 ZINC000469253259 530414790 /nfs/dbraw/zinc/41/47/90/530414790.db2.gz XGQFDERQNSTLRZ-UHFFFAOYSA-N -2 1 389.415 -0.584 20 0 GBADML CN(C)S(=O)(=O)c1ccc([O-])c(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)c1 ZINC000469253259 530414789 /nfs/dbraw/zinc/41/47/89/530414789.db2.gz XGQFDERQNSTLRZ-UHFFFAOYSA-N -2 1 389.415 -0.584 20 0 GBADML COC(=O)CCN1CC[C@@H](NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C1=O ZINC000500483581 1073704725 /nfs/dbraw/zinc/70/47/25/1073704725.db2.gz RLSZNQFCGCULAX-SECBINFHSA-N -2 1 389.368 -0.362 20 0 GBADML COC(=O)CCN1CC[C@H](NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C1=O ZINC000500483582 1073704839 /nfs/dbraw/zinc/70/48/39/1073704839.db2.gz RLSZNQFCGCULAX-VIFPVBQESA-N -2 1 389.368 -0.362 20 0 GBADML COC(=O)c1cn(C2CN(C(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)C2)nn1 ZINC000500526482 1073712300 /nfs/dbraw/zinc/71/23/00/1073712300.db2.gz PMXFENSUJSGDME-UHFFFAOYSA-N -2 1 385.340 -0.180 20 0 GBADML CC(=O)NCCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)[C@H](C)C(=O)[O-] ZINC000510313709 597682823 /nfs/dbraw/zinc/68/28/23/597682823.db2.gz PFWJBQSMKUUDBT-MRVPVSSYSA-N -3 1 377.357 -0.204 20 0 GBADML CC(=O)NCCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)[C@@H](C)C(=O)[O-] ZINC000510313710 597682854 /nfs/dbraw/zinc/68/28/54/597682854.db2.gz PFWJBQSMKUUDBT-QMMMGPOBSA-N -3 1 377.357 -0.204 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@H]2C[C@@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000518725324 953548839 /nfs/dbraw/zinc/54/88/39/953548839.db2.gz RKTOMLDYZBGIFM-NEPJUHHUSA-N -2 1 379.394 -0.325 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@@H]2C[C@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000518725325 953548536 /nfs/dbraw/zinc/54/85/36/953548536.db2.gz RKTOMLDYZBGIFM-NWDGAFQWSA-N -2 1 379.394 -0.325 20 0 GBADML Cn1cc(S(=O)(=O)[N-][C@H]2C[C@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000518725326 953547999 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