smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[N@@H+]1CCC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001007793532 752935860 /nfs/dbraw/zinc/93/58/60/752935860.db2.gz RJOQMYALABXEET-GFCCVEGCSA-N 1 2 336.392 0.039 20 10 ECCDLO CNC(=O)C[N@H+]1CCC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001007793532 752935865 /nfs/dbraw/zinc/93/58/65/752935865.db2.gz RJOQMYALABXEET-GFCCVEGCSA-N 1 2 336.392 0.039 20 10 ECCDLO COc1cc(C(=O)NC2CN(C(=O)Cc3[nH]cc[nH+]3)C2)cc(OC)n1 ZINC000996367816 757469721 /nfs/dbraw/zinc/46/97/21/757469721.db2.gz FYDMSEDRYXNPLI-UHFFFAOYSA-N 1 2 345.359 0.005 20 10 ECCDLO NC(=O)N=Nc1ccc(C(=O)N[C@@H]2COC3(C[NH+](CCO)C3)C2)cc1 ZINC001054020526 767613960 /nfs/dbraw/zinc/61/39/60/767613960.db2.gz OKQCYYXPCKAISI-ZDUSSCGKSA-N 1 2 347.375 0.414 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[N@H+](C)CC(=O)N2CCOCC2)cc1 ZINC000007242077 436011396 /nfs/dbraw/zinc/01/13/96/436011396.db2.gz UITQLAQBOACJMA-UHFFFAOYSA-N 1 2 348.447 0.159 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[N@@H+](C)CC(=O)N2CCOCC2)cc1 ZINC000007242077 436011402 /nfs/dbraw/zinc/01/14/02/436011402.db2.gz UITQLAQBOACJMA-UHFFFAOYSA-N 1 2 348.447 0.159 20 10 ECCDLO Cc1ccc(O)c(C[N@H+](C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000091953965 436464459 /nfs/dbraw/zinc/46/44/59/436464459.db2.gz PKSCRYWIYCYFIY-CYBMUJFWSA-N 1 2 326.418 0.436 20 10 ECCDLO Cc1ccc(O)c(C[N@@H+](C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000091953965 436464461 /nfs/dbraw/zinc/46/44/61/436464461.db2.gz PKSCRYWIYCYFIY-CYBMUJFWSA-N 1 2 326.418 0.436 20 10 ECCDLO COC(=O)CCNC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000066863861 436697146 /nfs/dbraw/zinc/69/71/46/436697146.db2.gz IKFWWAWQEAPMHM-UHFFFAOYSA-N 1 2 335.404 0.497 20 10 ECCDLO O=C(NC1CC1)C(=O)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000119474098 436668098 /nfs/dbraw/zinc/66/80/98/436668098.db2.gz KJCHUODZKRRVDO-UHFFFAOYSA-N 1 2 337.807 0.968 20 10 ECCDLO C[C@@H]1C[N@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H](C(N)=O)O1 ZINC000268430974 437416896 /nfs/dbraw/zinc/41/68/96/437416896.db2.gz ISYTULARIBINST-CZUORRHYSA-N 1 2 348.447 0.286 20 10 ECCDLO C[C@@H]1C[N@@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H](C(N)=O)O1 ZINC000268430974 437416898 /nfs/dbraw/zinc/41/68/98/437416898.db2.gz ISYTULARIBINST-CZUORRHYSA-N 1 2 348.447 0.286 20 10 ECCDLO O=C(Cn1cnnn1)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000289966807 437453595 /nfs/dbraw/zinc/45/35/95/437453595.db2.gz YVPRJYPYSHQPML-UHFFFAOYSA-N 1 2 336.783 0.377 20 10 ECCDLO CN(C)c1ccc(C2=CC[N@H+](CC(=O)N3CCNC(=O)C3)C2)cc1 ZINC000372797188 438109709 /nfs/dbraw/zinc/10/97/09/438109709.db2.gz BGWUNRDBARZOHJ-UHFFFAOYSA-N 1 2 328.416 0.410 20 10 ECCDLO CN(C)c1ccc(C2=CC[N@@H+](CC(=O)N3CCNC(=O)C3)C2)cc1 ZINC000372797188 438109716 /nfs/dbraw/zinc/10/97/16/438109716.db2.gz BGWUNRDBARZOHJ-UHFFFAOYSA-N 1 2 328.416 0.410 20 10 ECCDLO COc1c(O)c(C[N@@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000373205661 438137331 /nfs/dbraw/zinc/13/73/31/438137331.db2.gz LPDLWCAHISLNEP-KCJUWKMLSA-N 1 2 325.321 0.384 20 10 ECCDLO COc1c(O)c(C[N@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000373205661 438137333 /nfs/dbraw/zinc/13/73/33/438137333.db2.gz LPDLWCAHISLNEP-KCJUWKMLSA-N 1 2 325.321 0.384 20 10 ECCDLO C[C@H](C(=O)N1CCOc2cc(N(C)C)ccc21)N1CC[NH2+]CC1=O ZINC000638132309 440457500 /nfs/dbraw/zinc/45/75/00/440457500.db2.gz NQUFMPFTPCMQMJ-GFCCVEGCSA-N 1 2 332.404 0.298 20 10 ECCDLO CC(C)OCC[NH+]1CCN(C(=O)C(=O)Nc2ccc(N)cc2)CC1 ZINC000841060442 588977101 /nfs/dbraw/zinc/97/71/01/588977101.db2.gz KKJUNLGCUNZTTO-UHFFFAOYSA-N 1 2 334.420 0.777 20 10 ECCDLO COC(=O)CNC(=O)C[NH2+]Cc1cc(Br)cc(F)c1O ZINC000895451134 586183269 /nfs/dbraw/zinc/18/32/69/586183269.db2.gz GOSFMERSUYFUSE-UHFFFAOYSA-N 1 2 349.156 0.673 20 10 ECCDLO COc1ccc(C[N@@H+]2CCN(S(C)(=O)=O)[C@@H](C)C2)c(O)c1OC ZINC000893311641 586323541 /nfs/dbraw/zinc/32/35/41/586323541.db2.gz QNDDJCUUHNWHNR-NSHDSACASA-N 1 2 344.433 0.875 20 10 ECCDLO COc1ccc(C[N@H+]2CCN(S(C)(=O)=O)[C@@H](C)C2)c(O)c1OC ZINC000893311641 586323543 /nfs/dbraw/zinc/32/35/43/586323543.db2.gz QNDDJCUUHNWHNR-NSHDSACASA-N 1 2 344.433 0.875 20 10 ECCDLO COC(=O)[C@@H]1[C@H](O)CCC[N@@H+]1Cc1ccc(OC)c(OC)c1O ZINC000893868947 586364680 /nfs/dbraw/zinc/36/46/80/586364680.db2.gz XRSUNPRANNQLHG-YPMHNXCESA-N 1 2 325.361 0.908 20 10 ECCDLO COC(=O)[C@@H]1[C@H](O)CCC[N@H+]1Cc1ccc(OC)c(OC)c1O ZINC000893868947 586364683 /nfs/dbraw/zinc/36/46/83/586364683.db2.gz XRSUNPRANNQLHG-YPMHNXCESA-N 1 2 325.361 0.908 20 10 ECCDLO CC(=O)c1cc(C[N@@H+]2CC[C@H]2CO)c([O-])c(C[NH+]2CCOCC2)c1 ZINC000902629513 586750166 /nfs/dbraw/zinc/75/01/66/586750166.db2.gz FZOAJIXWAKESGP-KRWDZBQOSA-N 1 2 334.416 0.994 20 10 ECCDLO CC(=O)c1cc(C[N@H+]2CC[C@H]2CO)c([O-])c(C[NH+]2CCOCC2)c1 ZINC000902629513 586750168 /nfs/dbraw/zinc/75/01/68/586750168.db2.gz FZOAJIXWAKESGP-KRWDZBQOSA-N 1 2 334.416 0.994 20 10 ECCDLO COC[C@@H](O)CNC(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000802091757 587009006 /nfs/dbraw/zinc/00/90/06/587009006.db2.gz UQQNPJYBRJVEBX-HNNXBMFYSA-N 1 2 337.420 0.971 20 10 ECCDLO CCOC(=O)C[N@H+](CCCN1C(=O)CNC1=O)Cc1ccccc1O ZINC000823580924 587732301 /nfs/dbraw/zinc/73/23/01/587732301.db2.gz BCGGTHIBUJSVST-UHFFFAOYSA-N 1 2 349.387 0.699 20 10 ECCDLO CCOC(=O)C[N@@H+](CCCN1C(=O)CNC1=O)Cc1ccccc1O ZINC000823580924 587732302 /nfs/dbraw/zinc/73/23/02/587732302.db2.gz BCGGTHIBUJSVST-UHFFFAOYSA-N 1 2 349.387 0.699 20 10 ECCDLO COc1c(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2OC)ccc1[N+](=O)[O-] ZINC000826985115 588094109 /nfs/dbraw/zinc/09/41/09/588094109.db2.gz BSJIPFUKUMVNTC-ONGXEEELSA-N 1 2 346.361 0.211 20 10 ECCDLO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)cc1 ZINC000844430761 589110931 /nfs/dbraw/zinc/11/09/31/589110931.db2.gz DDKRDSNMUWPESG-PBPSECFOSA-N 1 2 335.473 0.916 20 10 ECCDLO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)cc1 ZINC000844430761 589110933 /nfs/dbraw/zinc/11/09/33/589110933.db2.gz DDKRDSNMUWPESG-PBPSECFOSA-N 1 2 335.473 0.916 20 10 ECCDLO CCN(CC)c1ccc(CNC(=O)CN2CC[NH2+]CC2=O)cc1F ZINC000236910470 608770712 /nfs/dbraw/zinc/77/07/12/608770712.db2.gz QRVJIUJVMKPTJM-UHFFFAOYSA-N 1 2 336.411 0.720 20 10 ECCDLO O=C(C[N@H+]1CC[C@@H]1CO)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000934028786 608790416 /nfs/dbraw/zinc/79/04/16/608790416.db2.gz ZVTZMPWOJCCPMG-CQSZACIVSA-N 1 2 337.395 0.345 20 10 ECCDLO O=C(C[N@@H+]1CC[C@@H]1CO)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000934028786 608790417 /nfs/dbraw/zinc/79/04/17/608790417.db2.gz ZVTZMPWOJCCPMG-CQSZACIVSA-N 1 2 337.395 0.345 20 10 ECCDLO CC(=O)N1CC[NH+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)CC1 ZINC000038419429 436260250 /nfs/dbraw/zinc/26/02/50/436260250.db2.gz VKRIFEWAIHKZTA-UHFFFAOYSA-N 1 2 332.448 0.875 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CC(=O)NC(C)C)cc2=O ZINC000051855784 436498230 /nfs/dbraw/zinc/49/82/30/436498230.db2.gz JZQZSWWCAZSJMD-UHFFFAOYSA-N 1 2 349.391 0.568 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CC(=O)NC(C)C)cc2=O ZINC000051855784 436498234 /nfs/dbraw/zinc/49/82/34/436498234.db2.gz JZQZSWWCAZSJMD-UHFFFAOYSA-N 1 2 349.391 0.568 20 10 ECCDLO COc1cc(O)c(C[N@@H+]2CCN(S(C)(=O)=O)[C@@H](C)C2)cc1OC ZINC000271918004 436696828 /nfs/dbraw/zinc/69/68/28/436696828.db2.gz TWQYHEQUUVGNDQ-NSHDSACASA-N 1 2 344.433 0.875 20 10 ECCDLO COc1cc(O)c(C[N@H+]2CCN(S(C)(=O)=O)[C@@H](C)C2)cc1OC ZINC000271918004 436696832 /nfs/dbraw/zinc/69/68/32/436696832.db2.gz TWQYHEQUUVGNDQ-NSHDSACASA-N 1 2 344.433 0.875 20 10 ECCDLO CN(CCCN1CC[NH+](C)CC1)C(=O)c1c(F)ccc(O)c1O ZINC000276639392 437140567 /nfs/dbraw/zinc/14/05/67/437140567.db2.gz UVHMJFIUCVYKPB-UHFFFAOYSA-N 1 2 325.384 0.946 20 10 ECCDLO CN(CCC[NH+]1CCN(C)CC1)C(=O)c1c(F)ccc(O)c1O ZINC000276639392 437140575 /nfs/dbraw/zinc/14/05/75/437140575.db2.gz UVHMJFIUCVYKPB-UHFFFAOYSA-N 1 2 325.384 0.946 20 10 ECCDLO CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)c1O ZINC000279004967 437363886 /nfs/dbraw/zinc/36/38/86/437363886.db2.gz DJPUJCGUFKIJMB-MRXNPFEDSA-N 1 2 335.335 0.908 20 10 ECCDLO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)c1O ZINC000279004967 437363890 /nfs/dbraw/zinc/36/38/90/437363890.db2.gz DJPUJCGUFKIJMB-MRXNPFEDSA-N 1 2 335.335 0.908 20 10 ECCDLO CC(=O)c1cc(F)cc(C[NH+]2CCC(S(N)(=O)=O)CC2)c1O ZINC000367097254 438165929 /nfs/dbraw/zinc/16/59/29/438165929.db2.gz YYAIOJGEZRUMKK-UHFFFAOYSA-N 1 2 330.381 0.987 20 10 ECCDLO CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C=Cc1c[nH]c[nH+]1 ZINC000493172119 438609724 /nfs/dbraw/zinc/60/97/24/438609724.db2.gz PGDIOYRHLUYGKK-GORDUTHDSA-N 1 2 332.385 0.920 20 10 ECCDLO Cn1c[nH+]cc1CCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000753971965 579410093 /nfs/dbraw/zinc/41/00/93/579410093.db2.gz WXPBQOZDKSSRDA-UHFFFAOYSA-N 1 2 338.389 0.470 20 10 ECCDLO COC(=O)c1cn(C2C[NH+](Cc3cc(OC)c(OC)cc3O)C2)nn1 ZINC000779613175 579318660 /nfs/dbraw/zinc/31/86/60/579318660.db2.gz HQSWTOFHWNYDIN-UHFFFAOYSA-N 1 2 348.359 0.844 20 10 ECCDLO Nc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2[NH+]2CCOCC2)cc1 ZINC000841072120 588977550 /nfs/dbraw/zinc/97/75/50/588977550.db2.gz HDTYTIQXXGKAOQ-HOTGVXAUSA-N 1 2 346.431 0.967 20 10 ECCDLO Cc1cc(O)c(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c(Cl)c1 ZINC000897277409 586292743 /nfs/dbraw/zinc/29/27/43/586292743.db2.gz HQEJAOLCIGTYGF-JTQLQIEISA-N 1 2 331.825 0.688 20 10 ECCDLO Cc1cc(O)c(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c(Cl)c1 ZINC000897277409 586292744 /nfs/dbraw/zinc/29/27/44/586292744.db2.gz HQEJAOLCIGTYGF-JTQLQIEISA-N 1 2 331.825 0.688 20 10 ECCDLO O=S1(=O)NC[C@H]2C[N@H+](Cc3cc(Cl)cc(F)c3O)CCN21 ZINC000897279237 586292891 /nfs/dbraw/zinc/29/28/91/586292891.db2.gz JZWUHHYKOWYXFT-JTQLQIEISA-N 1 2 335.788 0.519 20 10 ECCDLO O=S1(=O)NC[C@H]2C[N@@H+](Cc3cc(Cl)cc(F)c3O)CCN21 ZINC000897279237 586292892 /nfs/dbraw/zinc/29/28/92/586292892.db2.gz JZWUHHYKOWYXFT-JTQLQIEISA-N 1 2 335.788 0.519 20 10 ECCDLO COc1cc(Cl)cc(C[N@@H+]2CCN3[C@H](CNS3(=O)=O)C2)c1O ZINC000897279578 586293000 /nfs/dbraw/zinc/29/30/00/586293000.db2.gz UABUZBLAHYVILZ-LLVKDONJSA-N 1 2 347.824 0.388 20 10 ECCDLO COc1cc(Cl)cc(C[N@H+]2CCN3[C@H](CNS3(=O)=O)C2)c1O ZINC000897279578 586293001 /nfs/dbraw/zinc/29/30/01/586293001.db2.gz UABUZBLAHYVILZ-LLVKDONJSA-N 1 2 347.824 0.388 20 10 ECCDLO COc1cc(Cl)cc(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1O ZINC000897279579 586293143 /nfs/dbraw/zinc/29/31/43/586293143.db2.gz UABUZBLAHYVILZ-NSHDSACASA-N 1 2 347.824 0.388 20 10 ECCDLO COc1cc(Cl)cc(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1O ZINC000897279579 586293146 /nfs/dbraw/zinc/29/31/46/586293146.db2.gz UABUZBLAHYVILZ-NSHDSACASA-N 1 2 347.824 0.388 20 10 ECCDLO CC[N@H+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1c(C)cccc1O ZINC000876534175 590385451 /nfs/dbraw/zinc/38/54/51/590385451.db2.gz PEMNCJPCCYDUGU-ZDUSSCGKSA-N 1 2 340.445 0.826 20 10 ECCDLO CC[N@@H+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1c(C)cccc1O ZINC000876534175 590385453 /nfs/dbraw/zinc/38/54/53/590385453.db2.gz PEMNCJPCCYDUGU-ZDUSSCGKSA-N 1 2 340.445 0.826 20 10 ECCDLO O=C1COC[C@]2(C[NH2+]Cc3ccc(F)c(F)c3O)COCCN12 ZINC000877730786 590479386 /nfs/dbraw/zinc/47/93/86/590479386.db2.gz HVXRAPIFYZANAP-HNNXBMFYSA-N 1 2 328.315 0.388 20 10 ECCDLO CS(C)(=O)=NS(=O)(=O)CC[NH2+]Cc1cc(F)cc(F)c1O ZINC000922490879 611352661 /nfs/dbraw/zinc/35/26/61/611352661.db2.gz VWRUCPQXYFDQDC-UHFFFAOYSA-N 1 2 342.389 0.817 20 10 ECCDLO CC(=O)NC[C@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)CCO1 ZINC000179711870 609888447 /nfs/dbraw/zinc/88/84/47/609888447.db2.gz QZQAIXWNDQLYGY-SFHVURJKSA-N 1 2 333.432 0.860 20 10 ECCDLO CC(=O)NC[C@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)CCO1 ZINC000179711870 609888449 /nfs/dbraw/zinc/88/84/49/609888449.db2.gz QZQAIXWNDQLYGY-SFHVURJKSA-N 1 2 333.432 0.860 20 10 ECCDLO COc1ccc(-n2nnnc2C[N@H+](C)C[C@@H]2CCN(C(C)=O)C2)cc1 ZINC001029616422 747903268 /nfs/dbraw/zinc/90/32/68/747903268.db2.gz LMOQLVDMPOPMDT-AWEZNQCLSA-N 1 2 344.419 0.971 20 10 ECCDLO COc1ccc(-n2nnnc2C[N@@H+](C)C[C@@H]2CCN(C(C)=O)C2)cc1 ZINC001029616422 747903272 /nfs/dbraw/zinc/90/32/72/747903272.db2.gz LMOQLVDMPOPMDT-AWEZNQCLSA-N 1 2 344.419 0.971 20 10 ECCDLO O=C(CN1CCOCC1)N1CC[NH+](Cc2cccc(F)c2O)CC1 ZINC000272317211 436709618 /nfs/dbraw/zinc/70/96/18/436709618.db2.gz 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/nfs/dbraw/zinc/26/22/62/579262262.db2.gz CUTJLWHEDWSFOR-NSHDSACASA-N 1 2 325.365 0.807 20 10 ECCDLO COc1c(O)c(C[N@H+]2CCN(CCO)[C@@H](C)C2)ccc1[N+](=O)[O-] ZINC000775085130 579262263 /nfs/dbraw/zinc/26/22/63/579262263.db2.gz CUTJLWHEDWSFOR-NSHDSACASA-N 1 2 325.365 0.807 20 10 ECCDLO Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c(O)c1 ZINC000894978003 586422577 /nfs/dbraw/zinc/42/25/77/586422577.db2.gz CDCPSGXGGZDINE-UHFFFAOYSA-N 1 2 336.417 0.930 20 10 ECCDLO CN(C)c1ccc(CNC(=O)NC[C@]2(CO)COCC[N@@H+]2C)cc1 ZINC000902912793 586761800 /nfs/dbraw/zinc/76/18/00/586761800.db2.gz WBAXZXGSTFGRLZ-KRWDZBQOSA-N 1 2 336.436 0.245 20 10 ECCDLO CN(C)c1ccc(CNC(=O)NC[C@]2(CO)COCC[N@H+]2C)cc1 ZINC000902912793 586761802 /nfs/dbraw/zinc/76/18/02/586761802.db2.gz WBAXZXGSTFGRLZ-KRWDZBQOSA-N 1 2 336.436 0.245 20 10 ECCDLO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)cc1 ZINC000839681437 586888595 /nfs/dbraw/zinc/88/85/95/586888595.db2.gz PKMRVKQSTGYAJH-HZPDHXFCSA-N 1 2 348.403 0.599 20 10 ECCDLO 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MACKRYUWUXURHA-HNNXBMFYSA-N 1 2 332.404 0.852 20 10 ECCDLO CN(C)c1ccc(CNS(=O)(=O)C[C@H]2C[N@H+](C)CCO2)cc1F ZINC000866672536 589756060 /nfs/dbraw/zinc/75/60/60/589756060.db2.gz NEMIZRAKLDXUTR-CYBMUJFWSA-N 1 2 345.440 0.642 20 10 ECCDLO CN(C)c1ccc(CNS(=O)(=O)C[C@H]2C[N@@H+](C)CCO2)cc1F ZINC000866672536 589756061 /nfs/dbraw/zinc/75/60/61/589756061.db2.gz NEMIZRAKLDXUTR-CYBMUJFWSA-N 1 2 345.440 0.642 20 10 ECCDLO COc1ccc([NH+]2CCC(NC(=O)Cn3cnc(N)n3)CC2)cc1 ZINC000865116431 590125733 /nfs/dbraw/zinc/12/57/33/590125733.db2.gz VVRNYERDQYNERO-UHFFFAOYSA-N 1 2 330.392 0.654 20 10 ECCDLO O=C(N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1)C1=CC(=O)CS1 ZINC000882631738 590565400 /nfs/dbraw/zinc/56/54/00/590565400.db2.gz JTFUADPLXGEGIO-CYBMUJFWSA-N 1 2 339.461 0.980 20 10 ECCDLO O=C(N[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1)C1=CC(=O)CS1 ZINC000882631738 590565403 /nfs/dbraw/zinc/56/54/03/590565403.db2.gz JTFUADPLXGEGIO-CYBMUJFWSA-N 1 2 339.461 0.980 20 10 ECCDLO O=C(N[C@@H]1CCCN(CC[NH+]2CCOCC2)C1)C1=CC(=O)CS1 ZINC000882631738 590565405 /nfs/dbraw/zinc/56/54/05/590565405.db2.gz JTFUADPLXGEGIO-CYBMUJFWSA-N 1 2 339.461 0.980 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2C3CCC2(C(N)=O)CC3)cc1 ZINC000932936461 611688112 /nfs/dbraw/zinc/68/81/12/611688112.db2.gz RKPTURWTYJOGHC-UHFFFAOYSA-N 1 2 330.432 0.851 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2C3CCC2(C(N)=O)CC3)cc1 ZINC000932936461 611688113 /nfs/dbraw/zinc/68/81/13/611688113.db2.gz RKPTURWTYJOGHC-UHFFFAOYSA-N 1 2 330.432 0.851 20 10 ECCDLO O=C(C[N@H+](Cc1ccco1)Cc1ccccc1O)N1CCNC(=O)C1 ZINC000072952737 610768565 /nfs/dbraw/zinc/76/85/65/610768565.db2.gz KJGAGIGBFMJLBY-UHFFFAOYSA-N 1 2 343.383 0.946 20 10 ECCDLO O=C(C[N@@H+](Cc1ccco1)Cc1ccccc1O)N1CCNC(=O)C1 ZINC000072952737 610768568 /nfs/dbraw/zinc/76/85/68/610768568.db2.gz KJGAGIGBFMJLBY-UHFFFAOYSA-N 1 2 343.383 0.946 20 10 ECCDLO NC(=O)C[N@@H+]1CCC[C@@H](NC(=O)c2ccc(N=NC(N)=O)cc2)C1 ZINC001009681066 755204550 /nfs/dbraw/zinc/20/45/50/755204550.db2.gz JZPJWTPMDKFWIZ-GFCCVEGCSA-N 1 2 332.364 0.529 20 10 ECCDLO NC(=O)C[N@H+]1CCC[C@@H](NC(=O)c2ccc(N=NC(N)=O)cc2)C1 ZINC001009681066 755204554 /nfs/dbraw/zinc/20/45/54/755204554.db2.gz JZPJWTPMDKFWIZ-GFCCVEGCSA-N 1 2 332.364 0.529 20 10 ECCDLO CN(C(=O)c1ccc(N=NC(N)=O)cc1)[C@H]1C[N@H+](CCF)C[C@@H]1O ZINC001047644789 759394700 /nfs/dbraw/zinc/39/47/00/759394700.db2.gz PVGWZYRCSKJKTP-STQMWFEESA-N 1 2 337.355 0.936 20 10 ECCDLO CN(C(=O)c1ccc(N=NC(N)=O)cc1)[C@H]1C[N@@H+](CCF)C[C@@H]1O ZINC001047644789 759394707 /nfs/dbraw/zinc/39/47/07/759394707.db2.gz PVGWZYRCSKJKTP-STQMWFEESA-N 1 2 337.355 0.936 20 10 ECCDLO CNC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103483 763887027 /nfs/dbraw/zinc/88/70/27/763887027.db2.gz OQIMHBHEGIUQLV-CMPLNLGQSA-N 1 2 336.392 0.037 20 10 ECCDLO CNC(=O)[C@H](C)[N@H+]1CC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103483 763887031 /nfs/dbraw/zinc/88/70/31/763887031.db2.gz OQIMHBHEGIUQLV-CMPLNLGQSA-N 1 2 336.392 0.037 20 10 ECCDLO COc1cc(O)c(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1OC ZINC000271099332 436678162 /nfs/dbraw/zinc/67/81/62/436678162.db2.gz OJHVDVFUTFRFFW-UHFFFAOYSA-N 1 2 330.406 0.487 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(CN(C)Cc1[nH+]ccn1C)cc2=O ZINC000124664205 436754994 /nfs/dbraw/zinc/75/49/94/436754994.db2.gz MWCWKUADFVQYGD-UHFFFAOYSA-N 1 2 344.375 0.977 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)[C@@H](C)C(=O)OC)cc2=O ZINC000280665282 436912147 /nfs/dbraw/zinc/91/21/47/436912147.db2.gz FLWSMIGJRRDSOK-VIFPVBQESA-N 1 2 336.348 0.605 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)[C@@H](C)C(=O)OC)cc2=O ZINC000280665282 436912149 /nfs/dbraw/zinc/91/21/49/436912149.db2.gz FLWSMIGJRRDSOK-VIFPVBQESA-N 1 2 336.348 0.605 20 10 ECCDLO CC(=O)N1CC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)[C@H](C)C1 ZINC000298568087 437043827 /nfs/dbraw/zinc/04/38/27/437043827.db2.gz IMFPUQSRXBTCSX-CQSZACIVSA-N 1 2 332.448 0.921 20 10 ECCDLO CC(=O)N1CC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)[C@H](C)C1 ZINC000298568087 437043831 /nfs/dbraw/zinc/04/38/31/437043831.db2.gz IMFPUQSRXBTCSX-CQSZACIVSA-N 1 2 332.448 0.921 20 10 ECCDLO C[C@H](O)C[C@H]1COCC[N@@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000299309185 437068422 /nfs/dbraw/zinc/06/84/22/437068422.db2.gz NILRWWYRMOBLRN-YOEHRIQHSA-N 1 2 335.448 0.841 20 10 ECCDLO C[C@H](O)C[C@H]1COCC[N@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000299309185 437068429 /nfs/dbraw/zinc/06/84/29/437068429.db2.gz NILRWWYRMOBLRN-YOEHRIQHSA-N 1 2 335.448 0.841 20 10 ECCDLO COC(=O)[C@H]1[C@H](O)CCC[N@@H+]1Cc1cc(OC)c(OC)cc1O ZINC000276222950 437075949 /nfs/dbraw/zinc/07/59/49/437075949.db2.gz MIKLBBPZIRNKSE-IAQYHMDHSA-N 1 2 325.361 0.908 20 10 ECCDLO COC(=O)[C@H]1[C@H](O)CCC[N@H+]1Cc1cc(OC)c(OC)cc1O ZINC000276222950 437075954 /nfs/dbraw/zinc/07/59/54/437075954.db2.gz MIKLBBPZIRNKSE-IAQYHMDHSA-N 1 2 325.361 0.908 20 10 ECCDLO COc1c(O)c(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000278212435 437291283 /nfs/dbraw/zinc/29/12/83/437291283.db2.gz KMIOOYNMABSKRD-JTQLQIEISA-N 1 2 345.377 0.433 20 10 ECCDLO COc1c(O)c(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000278212435 437291287 /nfs/dbraw/zinc/29/12/87/437291287.db2.gz KMIOOYNMABSKRD-JTQLQIEISA-N 1 2 345.377 0.433 20 10 ECCDLO C[C@H]1C(=O)NCCC[N@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000189269439 437591429 /nfs/dbraw/zinc/59/14/29/437591429.db2.gz ZEMUKDPCUCCFNN-AWEZNQCLSA-N 1 2 332.448 0.921 20 10 ECCDLO C[C@H]1C(=O)NCCC[N@@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000189269439 437591437 /nfs/dbraw/zinc/59/14/37/437591437.db2.gz ZEMUKDPCUCCFNN-AWEZNQCLSA-N 1 2 332.448 0.921 20 10 ECCDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000785428834 578768743 /nfs/dbraw/zinc/76/87/43/578768743.db2.gz SWYYPVWQUWELFX-AWEZNQCLSA-N 1 2 348.447 0.206 20 10 ECCDLO COc1c(O)c(C[NH2+]Cc2nnnn2CC2CC2)ccc1[N+](=O)[O-] ZINC000775072721 579262084 /nfs/dbraw/zinc/26/20/84/579262084.db2.gz ZKIZDOPQRUXUGR-UHFFFAOYSA-N 1 2 334.336 0.995 20 10 ECCDLO COc1cccc(CNS(=O)(=O)C[C@@H]2C[N@H+](C)CCO2)c1O ZINC000866840482 586049784 /nfs/dbraw/zinc/04/97/84/586049784.db2.gz GTEXIWFNJUBESH-LBPRGKRZSA-N 1 2 330.406 0.151 20 10 ECCDLO COc1cccc(CNS(=O)(=O)C[C@@H]2C[N@@H+](C)CCO2)c1O ZINC000866840482 586049786 /nfs/dbraw/zinc/04/97/86/586049786.db2.gz GTEXIWFNJUBESH-LBPRGKRZSA-N 1 2 330.406 0.151 20 10 ECCDLO CCS(=O)(=O)N1CC[NH+](Cc2ccc(OC)c(OC)c2O)CC1 ZINC000891574970 586179010 /nfs/dbraw/zinc/17/90/10/586179010.db2.gz VVYVUTNCHVKCRK-UHFFFAOYSA-N 1 2 344.433 0.877 20 10 ECCDLO Cc1cc(O)c(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)cc1Cl ZINC000897275093 586292029 /nfs/dbraw/zinc/29/20/29/586292029.db2.gz DIEQJHWYWMFGLN-NSHDSACASA-N 1 2 331.825 0.688 20 10 ECCDLO Cc1cc(O)c(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)cc1Cl ZINC000897275093 586292030 /nfs/dbraw/zinc/29/20/30/586292030.db2.gz DIEQJHWYWMFGLN-NSHDSACASA-N 1 2 331.825 0.688 20 10 ECCDLO CN(C)S(=O)(=O)N1CC[NH+](Cc2cc(F)cc(F)c2O)CC1 ZINC000893924499 586367163 /nfs/dbraw/zinc/36/71/63/586367163.db2.gz LUIPJRWPLFYJCQ-UHFFFAOYSA-N 1 2 335.376 0.594 20 10 ECCDLO COCC[NH+](CCOC)C1CN(C(=O)c2c(F)ccc(O)c2O)C1 ZINC000898252438 586410264 /nfs/dbraw/zinc/41/02/64/586410264.db2.gz JIFVUVCMSDXHTE-UHFFFAOYSA-N 1 2 342.367 0.656 20 10 ECCDLO C[NH+]1CCN(c2ccc(CNC(=O)CCCc3nn[nH]n3)cc2)CC1 ZINC000899212172 586477245 /nfs/dbraw/zinc/47/72/45/586477245.db2.gz QQULPILKTICDJA-UHFFFAOYSA-N 1 2 343.435 0.591 20 10 ECCDLO COc1ccc([NH+]2CCC(NC(=O)NC(C)(CO)CO)CC2)cc1 ZINC000844947228 589126489 /nfs/dbraw/zinc/12/64/89/589126489.db2.gz YBRSMJRKBIWMJU-UHFFFAOYSA-N 1 2 337.420 0.707 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)Cc1n[nH]c(=O)o1)cc2=O ZINC000852188816 589449006 /nfs/dbraw/zinc/44/90/06/589449006.db2.gz OCSJHHWOCJAREV-UHFFFAOYSA-N 1 2 348.319 0.332 20 10 ECCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)Cc1n[nH]c(=O)o1)cc2=O ZINC000852188816 589449008 /nfs/dbraw/zinc/44/90/08/589449008.db2.gz OCSJHHWOCJAREV-UHFFFAOYSA-N 1 2 348.319 0.332 20 10 ECCDLO Cc1c[nH+]c2c(c1)N(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CCN2 ZINC000857995141 589721691 /nfs/dbraw/zinc/72/16/91/589721691.db2.gz UBEKEUMTLLHCAZ-SNAWJCMRSA-N 1 2 341.371 0.259 20 10 ECCDLO CN(C)c1ccc(CNS(=O)(=O)C[C@@H]2C[N@H+](C)CCO2)cc1F ZINC000866672538 589756627 /nfs/dbraw/zinc/75/66/27/589756627.db2.gz NEMIZRAKLDXUTR-ZDUSSCGKSA-N 1 2 345.440 0.642 20 10 ECCDLO CN(C)c1ccc(CNS(=O)(=O)C[C@@H]2C[N@@H+](C)CCO2)cc1F ZINC000866672538 589756628 /nfs/dbraw/zinc/75/66/28/589756628.db2.gz NEMIZRAKLDXUTR-ZDUSSCGKSA-N 1 2 345.440 0.642 20 10 ECCDLO O=C(CO)N1CC[NH+](Cc2c(O)cccc2Br)CC1 ZINC000862358374 589938795 /nfs/dbraw/zinc/93/87/95/589938795.db2.gz FANQQSJUGGJLNR-UHFFFAOYSA-N 1 2 329.194 0.791 20 10 ECCDLO CC(=O)NC[C@H]1C[N@H+](Cc2ccc(N3CCC(O)CC3)cc2)CCO1 ZINC000876741089 590407375 /nfs/dbraw/zinc/40/73/75/590407375.db2.gz IRIDBJNJPYTCIU-IBGZPJMESA-N 1 2 347.459 0.985 20 10 ECCDLO CC(=O)NC[C@H]1C[N@@H+](Cc2ccc(N3CCC(O)CC3)cc2)CCO1 ZINC000876741089 590407376 /nfs/dbraw/zinc/40/73/76/590407376.db2.gz IRIDBJNJPYTCIU-IBGZPJMESA-N 1 2 347.459 0.985 20 10 ECCDLO CN(C)c1ccc(Cn2cc(C[NH2+][C@H]3CCS(=O)(=O)C3)nn2)cc1 ZINC000881272339 590444763 /nfs/dbraw/zinc/44/47/63/590444763.db2.gz UBIUUKKYOAEVLM-AWEZNQCLSA-N 1 2 349.460 0.669 20 10 ECCDLO CC(=O)NCC(=O)N1CCC[N@H+](Cc2ccc(F)c(F)c2O)CC1 ZINC000877655621 590476743 /nfs/dbraw/zinc/47/67/43/590476743.db2.gz FIOWRUKPVLIOIK-UHFFFAOYSA-N 1 2 341.358 0.841 20 10 ECCDLO CC(=O)NCC(=O)N1CCC[N@@H+](Cc2ccc(F)c(F)c2O)CC1 ZINC000877655621 590476745 /nfs/dbraw/zinc/47/67/45/590476745.db2.gz FIOWRUKPVLIOIK-UHFFFAOYSA-N 1 2 341.358 0.841 20 10 ECCDLO C[C@@H](C(N)=O)[NH+]1CC(CNC(=O)c2ccc(N=NC(N)=O)cc2)C1 ZINC001032215681 759843084 /nfs/dbraw/zinc/84/30/84/759843084.db2.gz LSQFVWUVNFEDGW-VIFPVBQESA-N 1 2 332.364 0.384 20 10 ECCDLO Cc1cc(N2CC=C(CCNC(=O)C(N)=O)CC2)nc(C2CC2)[nH+]1 ZINC001089861861 764041483 /nfs/dbraw/zinc/04/14/83/764041483.db2.gz IBCQQGWUCBSXRV-UHFFFAOYSA-N 1 2 329.404 0.791 20 10 ECCDLO Nc1ccc(CC(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)cc1 ZINC000269272874 436651917 /nfs/dbraw/zinc/65/19/17/436651917.db2.gz UMRVFHRTNOTCTQ-UHFFFAOYSA-N 1 2 329.404 0.979 20 10 ECCDLO CC[N@H+](CC(=O)N(C)Cc1ccc(N(C)C)cc1)[C@@H]1CCNC1=O ZINC000282253630 437011979 /nfs/dbraw/zinc/01/19/79/437011979.db2.gz GSTIXZDFXOOPKT-MRXNPFEDSA-N 1 2 332.448 0.921 20 10 ECCDLO CC[N@@H+](CC(=O)N(C)Cc1ccc(N(C)C)cc1)[C@@H]1CCNC1=O ZINC000282253630 437011981 /nfs/dbraw/zinc/01/19/81/437011981.db2.gz GSTIXZDFXOOPKT-MRXNPFEDSA-N 1 2 332.448 0.921 20 10 ECCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)c1c(F)ccc(O)c1O ZINC000276644040 437142517 /nfs/dbraw/zinc/14/25/17/437142517.db2.gz VKDPJMACBSFVOA-JTQLQIEISA-N 1 2 328.340 0.002 20 10 ECCDLO COc1c(O)c(C[N@H+](C)[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] ZINC000278219011 437291489 /nfs/dbraw/zinc/29/14/89/437291489.db2.gz LFZRIQCMOALSJX-SNVBAGLBSA-N 1 2 330.362 0.928 20 10 ECCDLO COc1c(O)c(C[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] ZINC000278219011 437291494 /nfs/dbraw/zinc/29/14/94/437291494.db2.gz LFZRIQCMOALSJX-SNVBAGLBSA-N 1 2 330.362 0.928 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[N@H+](C)CCN2CCCC2=O)cc1 ZINC000733195405 578333859 /nfs/dbraw/zinc/33/38/59/578333859.db2.gz MSARQBNWRPRYTP-UHFFFAOYSA-N 1 2 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ZINC000785439258 578769404 /nfs/dbraw/zinc/76/94/04/578769404.db2.gz NCTDOKHRNGCESQ-CQSZACIVSA-N 1 2 348.447 0.206 20 10 ECCDLO COc1ccc(C[NH+]2CCN(Cc3nc[nH]n3)CC2)c(O)c1OC ZINC000895971977 586215290 /nfs/dbraw/zinc/21/52/90/586215290.db2.gz PDCKVNWSLCSEQN-UHFFFAOYSA-N 1 2 333.392 0.845 20 10 ECCDLO COc1ccc(C[NH+]2CCN(Cc3nnc[nH]3)CC2)c(O)c1OC ZINC000895971977 586215292 /nfs/dbraw/zinc/21/52/92/586215292.db2.gz PDCKVNWSLCSEQN-UHFFFAOYSA-N 1 2 333.392 0.845 20 10 ECCDLO COC(=O)[C@@H]1[C@@H](O)CCC[N@@H+]1Cc1ccc(OC)c(OC)c1O ZINC000893868944 586364533 /nfs/dbraw/zinc/36/45/33/586364533.db2.gz XRSUNPRANNQLHG-AAEUAGOBSA-N 1 2 325.361 0.908 20 10 ECCDLO COC(=O)[C@@H]1[C@@H](O)CCC[N@H+]1Cc1ccc(OC)c(OC)c1O ZINC000893868944 586364534 /nfs/dbraw/zinc/36/45/34/586364534.db2.gz XRSUNPRANNQLHG-AAEUAGOBSA-N 1 2 325.361 0.908 20 10 ECCDLO COC(=O)CNC(=O)[C@H]1CCC[N@@H+]1Cc1cc(F)cc(F)c1O ZINC000895026427 586425790 /nfs/dbraw/zinc/42/57/90/586425790.db2.gz WIHOEBRVRINEBM-GFCCVEGCSA-N 1 2 328.315 0.924 20 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/nfs/dbraw/zinc/50/34/98/588503498.db2.gz RDEMPXQHQGTHHG-MRXNPFEDSA-N 1 2 348.447 0.287 20 10 ECCDLO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCOC[C@H]2CC(N)=O)cc1 ZINC000832751391 588503499 /nfs/dbraw/zinc/50/34/99/588503499.db2.gz RDEMPXQHQGTHHG-MRXNPFEDSA-N 1 2 348.447 0.287 20 10 ECCDLO Cc1cccc(O)c1C[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000876616447 590392314 /nfs/dbraw/zinc/39/23/14/590392314.db2.gz NFDHCFRHJJJMOP-GFCCVEGCSA-N 1 2 326.418 0.436 20 10 ECCDLO Cc1cccc(O)c1C[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000876616447 590392315 /nfs/dbraw/zinc/39/23/15/590392315.db2.gz NFDHCFRHJJJMOP-GFCCVEGCSA-N 1 2 326.418 0.436 20 10 ECCDLO Cc1cc(N(C)C)ccc1C[N@@H+]1CCOC[C@H]1CNS(C)(=O)=O ZINC000877672885 590477313 /nfs/dbraw/zinc/47/73/13/590477313.db2.gz AGYWTHKPPRBTIF-MRXNPFEDSA-N 1 2 341.477 0.811 20 10 ECCDLO Cc1cc(N(C)C)ccc1C[N@H+]1CCOC[C@H]1CNS(C)(=O)=O ZINC000877672885 590477315 /nfs/dbraw/zinc/47/73/15/590477315.db2.gz AGYWTHKPPRBTIF-MRXNPFEDSA-N 1 2 341.477 0.811 20 10 ECCDLO O=C1COC[C@]2(C[NH2+]Cc3cccc(Cl)c3O)COCCN12 ZINC000877733418 590479912 /nfs/dbraw/zinc/47/99/12/590479912.db2.gz UWZOYPLSHNCILN-HNNXBMFYSA-N 1 2 326.780 0.763 20 10 ECCDLO CN(C)c1ccc(CNC(=O)C[NH+]2CCN(c3nc[nH]n3)CC2)cc1 ZINC000878824367 590544985 /nfs/dbraw/zinc/54/49/85/590544985.db2.gz UKAJCTYNBGJRBN-UHFFFAOYSA-N 1 2 343.435 0.309 20 10 ECCDLO CN1CCOC[C@@]1(CO)C[NH2+]Cc1cccc(Br)c1O ZINC000922535601 611353661 /nfs/dbraw/zinc/35/36/61/611353661.db2.gz JMHIHYSYRAGBTK-AWEZNQCLSA-N 1 2 345.237 0.937 20 10 ECCDLO C[C@@H]([NH2+]Cc1ccc(N2CCS(=O)(=O)CC2)cc1)c1cnn(C)n1 ZINC000925055483 611451068 /nfs/dbraw/zinc/45/10/68/611451068.db2.gz NCARGYCMAGZSRU-CYBMUJFWSA-N 1 2 349.460 0.901 20 10 ECCDLO CN(C)c1ccc(/C=C/C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1 ZINC000835028368 611306132 /nfs/dbraw/zinc/30/61/32/611306132.db2.gz HTQDFXNFMQQPCO-QDLOVBKTSA-N 1 2 328.416 0.408 20 10 ECCDLO CN(C)c1ccc(/C=C/C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1 ZINC000835028368 611306134 /nfs/dbraw/zinc/30/61/34/611306134.db2.gz HTQDFXNFMQQPCO-QDLOVBKTSA-N 1 2 328.416 0.408 20 10 ECCDLO COC(=O)COc1ccc([N@H+](C)CCCN2C(=O)CNC2=O)cc1 ZINC000273053406 436732817 /nfs/dbraw/zinc/73/28/17/436732817.db2.gz GNYWKWNGNUAEJX-UHFFFAOYSA-N 1 2 335.360 0.617 20 10 ECCDLO COC(=O)COc1ccc([N@@H+](C)CCCN2C(=O)CNC2=O)cc1 ZINC000273053406 436732820 /nfs/dbraw/zinc/73/28/20/436732820.db2.gz GNYWKWNGNUAEJX-UHFFFAOYSA-N 1 2 335.360 0.617 20 10 ECCDLO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)Cc2ccc(N)cc2)CC1 ZINC000237422169 436735042 /nfs/dbraw/zinc/73/50/42/436735042.db2.gz GRIMTYZESUFMQQ-OAHLLOKOSA-N 1 2 344.459 0.966 20 10 ECCDLO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)c1c(F)ccc(O)c1O ZINC000294997805 436962560 /nfs/dbraw/zinc/96/25/60/436962560.db2.gz NWHDTEHWKFNYOE-LLVKDONJSA-N 1 2 325.384 0.993 20 10 ECCDLO C[C@H](CCN1CC[NH+](C)CC1)NC(=O)c1c(F)ccc(O)c1O ZINC000294997805 436962562 /nfs/dbraw/zinc/96/25/62/436962562.db2.gz NWHDTEHWKFNYOE-LLVKDONJSA-N 1 2 325.384 0.993 20 10 ECCDLO Nc1ccc(CC(=O)NC[C@@]2([NH+]3CCOCC3)CCCOC2)cc1 ZINC000370774012 437835047 /nfs/dbraw/zinc/83/50/47/437835047.db2.gz QGPYTHNFSLWLIO-SFHVURJKSA-N 1 2 333.432 0.809 20 10 ECCDLO O=C(c1cccc(O)c1O)N1CC[NH+]([C@@H]2CCCCNC2=O)CC1 ZINC000377054193 438299705 /nfs/dbraw/zinc/29/97/05/438299705.db2.gz YSOMOBWUCZMZCX-CYBMUJFWSA-N 1 2 333.388 0.524 20 10 ECCDLO NC(=O)c1noc([C@H]2CCC[N@@H+]2Cc2cc3c(cc2O)OCO3)n1 ZINC000368743818 438375301 /nfs/dbraw/zinc/37/53/01/438375301.db2.gz WOBOELCEWCJWLV-SECBINFHSA-N 1 2 332.316 0.940 20 10 ECCDLO NC(=O)c1noc([C@H]2CCC[N@H+]2Cc2cc3c(cc2O)OCO3)n1 ZINC000368743818 438375306 /nfs/dbraw/zinc/37/53/06/438375306.db2.gz WOBOELCEWCJWLV-SECBINFHSA-N 1 2 332.316 0.940 20 10 ECCDLO CC[N@H+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(F)ccc1O ZINC000778992975 579313064 /nfs/dbraw/zinc/31/30/64/579313064.db2.gz NOCSHANOHVAVJO-CYBMUJFWSA-N 1 2 344.408 0.657 20 10 ECCDLO CC[N@@H+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(F)ccc1O ZINC000778992975 579313065 /nfs/dbraw/zinc/31/30/65/579313065.db2.gz NOCSHANOHVAVJO-CYBMUJFWSA-N 1 2 344.408 0.657 20 10 ECCDLO COc1ccc(CNS(=O)(=O)C[C@@H]2C[N@H+](C)CCO2)c(O)c1 ZINC000867217749 588944159 /nfs/dbraw/zinc/94/41/59/588944159.db2.gz PNVIATNTLCTZNA-ZDUSSCGKSA-N 1 2 330.406 0.151 20 10 ECCDLO COc1ccc(CNS(=O)(=O)C[C@@H]2C[N@@H+](C)CCO2)c(O)c1 ZINC000867217749 588944160 /nfs/dbraw/zinc/94/41/60/588944160.db2.gz PNVIATNTLCTZNA-ZDUSSCGKSA-N 1 2 330.406 0.151 20 10 ECCDLO COCC(COC)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000840170821 587175743 /nfs/dbraw/zinc/17/57/43/587175743.db2.gz AGUWNBNEHMSOEV-UHFFFAOYSA-N 1 2 338.404 0.900 20 10 ECCDLO O=C(NCc1ccc(O)cc1O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000822971404 587693740 /nfs/dbraw/zinc/69/37/40/587693740.db2.gz CMDMWSSTWVAEIC-ZBFHGGJFSA-N 1 2 336.388 0.594 20 10 ECCDLO CCN(CC)c1ccc(CN(C)C(=O)CN2CC[NH2+]CC2=O)cc1 ZINC000826019375 587981204 /nfs/dbraw/zinc/98/12/04/587981204.db2.gz DRSZTZIRCZGCFH-UHFFFAOYSA-N 1 2 332.448 0.923 20 10 ECCDLO COc1ccc(-n2nnnc2C[N@H+]2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1 ZINC001048633185 760825363 /nfs/dbraw/zinc/82/53/63/760825363.db2.gz INGPJKKRUKXQIO-OKILXGFUSA-N 1 2 342.403 0.581 20 10 ECCDLO COc1ccc(-n2nnnc2C[N@@H+]2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1 ZINC001048633185 760825371 /nfs/dbraw/zinc/82/53/71/760825371.db2.gz INGPJKKRUKXQIO-OKILXGFUSA-N 1 2 342.403 0.581 20 10 ECCDLO CN1C(=O)C(=CNNc2[nH+]ccnc2C2CCC2)C(=O)N(C)C1=O ZINC000286517653 437095805 /nfs/dbraw/zinc/09/58/05/437095805.db2.gz OBCOPBBYAJDTFE-UHFFFAOYSA-N 1 2 330.348 0.595 20 10 ECCDLO COC(=O)CNC(=O)C[NH+]1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000267890156 437339386 /nfs/dbraw/zinc/33/93/86/437339386.db2.gz ILCZLVIEPZBNFI-UHFFFAOYSA-N 1 2 339.367 0.246 20 10 ECCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cn(C)nn3)CC2)cc1 ZINC000289540031 437422320 /nfs/dbraw/zinc/42/23/20/437422320.db2.gz CNCDEJXWGQDOPM-UHFFFAOYSA-N 1 2 344.419 0.376 20 10 ECCDLO COc1c(O)c(C[N@@H+]2CCN3C(=O)N(C)C[C@H]3C2)ccc1[N+](=O)[O-] ZINC000369695283 438505397 /nfs/dbraw/zinc/50/53/97/438505397.db2.gz QLCQPXPYGHJFDJ-NSHDSACASA-N 1 2 336.348 0.861 20 10 ECCDLO COc1c(O)c(C[N@H+]2CCN3C(=O)N(C)C[C@H]3C2)ccc1[N+](=O)[O-] ZINC000369695283 438505400 /nfs/dbraw/zinc/50/54/00/438505400.db2.gz QLCQPXPYGHJFDJ-NSHDSACASA-N 1 2 336.348 0.861 20 10 ECCDLO CS(=O)(=O)CC[N@H+](Cc1cc2c(cc1O)OC[C@@H]2O)C1CC1 ZINC000768462523 579126198 /nfs/dbraw/zinc/12/61/98/579126198.db2.gz MKVFIRABEYLOBK-AWEZNQCLSA-N 1 2 327.402 0.827 20 10 ECCDLO CS(=O)(=O)CC[N@@H+](Cc1cc2c(cc1O)OC[C@@H]2O)C1CC1 ZINC000768462523 579126199 /nfs/dbraw/zinc/12/61/99/579126199.db2.gz MKVFIRABEYLOBK-AWEZNQCLSA-N 1 2 327.402 0.827 20 10 ECCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)OCCn2cc[nH+]c2)c1 ZINC000771931963 579198101 /nfs/dbraw/zinc/19/81/01/579198101.db2.gz DOOHZCODWIJRRZ-UHFFFAOYSA-N 1 2 325.346 0.817 20 10 ECCDLO CS(=O)(=O)[C@@H]1CCC[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000763385573 579559648 /nfs/dbraw/zinc/55/96/48/579559648.db2.gz WBJSLRXPIFWYCU-RISCZKNCSA-N 1 2 327.402 0.827 20 10 ECCDLO CS(=O)(=O)[C@@H]1CCC[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000763385573 579559650 /nfs/dbraw/zinc/55/96/50/579559650.db2.gz WBJSLRXPIFWYCU-RISCZKNCSA-N 1 2 327.402 0.827 20 10 ECCDLO CO[C@@H]1CS(=O)(=O)[C@H]2C[N@H+](Cc3cc(F)cc(F)c3O)C[C@H]21 ZINC000895280014 586174012 /nfs/dbraw/zinc/17/40/12/586174012.db2.gz MPICJMZURVQKNH-UHTWSYAYSA-N 1 2 333.356 0.914 20 10 ECCDLO CO[C@@H]1CS(=O)(=O)[C@H]2C[N@@H+](Cc3cc(F)cc(F)c3O)C[C@H]21 ZINC000895280014 586174014 /nfs/dbraw/zinc/17/40/14/586174014.db2.gz MPICJMZURVQKNH-UHTWSYAYSA-N 1 2 333.356 0.914 20 10 ECCDLO C[C@@H]([NH2+]C1CN(S(=O)(=O)N(C)C)C1)c1cc([N+](=O)[O-])ccc1O ZINC000858570166 589757751 /nfs/dbraw/zinc/75/77/51/589757751.db2.gz UKRNJSWTGUZTMU-SECBINFHSA-N 1 2 344.393 0.442 20 10 ECCDLO C[S@@](=N)(=O)N1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000872794953 590149419 /nfs/dbraw/zinc/14/94/19/590149419.db2.gz CGEKCOBJJCLXDK-DMZKTXOQSA-N 1 2 327.406 0.527 20 10 ECCDLO COc1cc(C(=O)N[C@H]2CCC[N@@H+]([C@@H]3CCNC3=O)C2)cc(OC)n1 ZINC001007790659 752933837 /nfs/dbraw/zinc/93/38/37/752933837.db2.gz HINGURCWCLQMJP-QWHCGFSZSA-N 1 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