smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(C(=O)[C@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)CC1 ZINC000076924477 482673877 /nfs/dbraw/zinc/67/38/77/482673877.db2.gz ZFYWATAVWWKQBK-ZDUSSCGKSA-N 1 0 374.445 -1.054 20 30 FAEDRO CN1CCN(C(=O)[C@@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)CC1 ZINC000076924480 482673396 /nfs/dbraw/zinc/67/33/96/482673396.db2.gz ZFYWATAVWWKQBK-CYBMUJFWSA-N 1 0 374.445 -1.054 20 30 FAEDRO Cn1c(=O)c(C#N)c(N2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)n(C)c1=O ZINC000151615010 483131992 /nfs/dbraw/zinc/13/19/92/483131992.db2.gz PARWXBNISQDECD-ZDUSSCGKSA-N 1 0 360.418 -1.302 20 30 FAEDRO Cn1c(=O)c(C#N)c(N2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)n(C)c1=O ZINC000151615094 483132316 /nfs/dbraw/zinc/13/23/16/483132316.db2.gz PARWXBNISQDECD-CYBMUJFWSA-N 1 0 360.418 -1.302 20 30 FAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261612300 482965937 /nfs/dbraw/zinc/96/59/37/482965937.db2.gz AIEPKKYWPPIKND-UHFFFAOYSA-N 1 0 357.440 -1.807 20 30 FAEDRO CC[NH+]=C(NCCNS(C)(=O)=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261635049 482965222 /nfs/dbraw/zinc/96/52/22/482965222.db2.gz CUECJSSWOGHVHB-UHFFFAOYSA-N 1 0 371.467 -1.417 20 30 FAEDRO C[NH+]=C(NC[C@H]1C[NH+]2CCN1CC2)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261671920 657843549 /nfs/dbraw/zinc/84/35/49/657843549.db2.gz GUOXFWJVHFGEMJ-AWEZNQCLSA-N 1 0 351.499 -1.557 20 30 FAEDRO C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261671924 657843628 /nfs/dbraw/zinc/84/36/28/657843628.db2.gz GUOXFWJVHFGEMJ-CQSZACIVSA-N 1 0 351.499 -1.557 20 30 FAEDRO CCS(=O)(=O)NCCNC(=[NH+]C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261684787 482966311 /nfs/dbraw/zinc/96/63/11/482966311.db2.gz HXSINHKNJWHLFT-UHFFFAOYSA-N 1 0 371.467 -1.417 20 30 FAEDRO CNC(=O)CCNC(=[NH+]C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261696914 482964914 /nfs/dbraw/zinc/96/49/14/482964914.db2.gz FSQKLPWNXWPAJO-UHFFFAOYSA-N 1 0 372.451 -1.167 20 30 FAEDRO CNC(=O)CNC(=[NH+]C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261757790 657847581 /nfs/dbraw/zinc/84/75/81/657847581.db2.gz MQEKDRJUHLDKLT-UHFFFAOYSA-N 1 0 358.424 -1.557 20 30 FAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261775290 657848123 /nfs/dbraw/zinc/84/81/23/657848123.db2.gz PPCPHOHHAKRYAB-CYBMUJFWSA-N 1 0 352.439 -1.232 20 30 FAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261775294 657848174 /nfs/dbraw/zinc/84/81/74/657848174.db2.gz PPCPHOHHAKRYAB-ZDUSSCGKSA-N 1 0 352.439 -1.232 20 30 FAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261780030 482964597 /nfs/dbraw/zinc/96/45/97/482964597.db2.gz PXONGMFCRZGEFQ-UHFFFAOYSA-N 1 0 362.394 -1.804 20 30 FAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261806548 657851159 /nfs/dbraw/zinc/85/11/59/657851159.db2.gz SFNLGAPOKNHATC-UHFFFAOYSA-N 1 0 353.427 -2.005 20 30 FAEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261862237 482966353 /nfs/dbraw/zinc/96/63/53/482966353.db2.gz ZLOKKKAZHJQLLT-UHFFFAOYSA-N 1 0 372.451 -1.214 20 30 FAEDRO C[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261865203 657853677 /nfs/dbraw/zinc/85/36/77/657853677.db2.gz YZPHRGFGDDAJQI-UHFFFAOYSA-N 1 0 374.511 -1.521 20 30 FAEDRO [NH2+]=C(NCCN1CCCS1(=O)=O)N1CCN(c2ncccn2)CC1 ZINC000261972256 482966454 /nfs/dbraw/zinc/96/64/54/482966454.db2.gz DQLIYZJKEJEAGA-UHFFFAOYSA-N 1 0 353.452 -1.051 20 30 FAEDRO CC(=O)N1CCN(C(NCC(=O)NC(C)C)=[NH+]CC(=O)N(C)C)CC1 ZINC000262273363 657872336 /nfs/dbraw/zinc/87/23/36/657872336.db2.gz HIKLBFOZZQIEEU-UHFFFAOYSA-N 1 0 354.455 -1.291 20 30 FAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(C2CC2)C(=O)C1 ZINC000262287073 657873873 /nfs/dbraw/zinc/87/38/73/657873873.db2.gz KMUZGWVIHAKJPR-UHFFFAOYSA-N 1 0 352.439 -1.585 20 30 FAEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NCC(=O)N(C)C ZINC000262343205 657313501 /nfs/dbraw/zinc/31/35/01/657313501.db2.gz XJZXQTDHRPEHNQ-UHFFFAOYSA-N 1 0 351.498 -1.382 20 30 FAEDRO CS(=O)(=O)N1CC(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)C1 ZINC000262425583 657880112 /nfs/dbraw/zinc/88/01/12/657880112.db2.gz HNRVBRSMZRDKPF-UHFFFAOYSA-N 1 0 353.452 -1.195 20 30 FAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262518019 657930708 /nfs/dbraw/zinc/93/07/08/657930708.db2.gz DACSNINSFKXISH-GFCCVEGCSA-N 1 0 361.468 -1.566 20 30 FAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262518021 657886589 /nfs/dbraw/zinc/88/65/89/657886589.db2.gz DACSNINSFKXISH-LBPRGKRZSA-N 1 0 361.468 -1.566 20 30 FAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262596974 657888259 /nfs/dbraw/zinc/88/82/59/657888259.db2.gz XGUARKZQJPFMFM-UHFFFAOYSA-N 1 0 374.511 -1.649 20 30 FAEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262601963 657889201 /nfs/dbraw/zinc/88/92/01/657889201.db2.gz YWZAVCPDPNYSEK-UHFFFAOYSA-N 1 0 354.455 -1.874 20 30 FAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262768513 657895491 /nfs/dbraw/zinc/89/54/91/657895491.db2.gz GSZQFKAAPVRRGV-UHFFFAOYSA-N 1 0 371.467 -1.973 20 30 FAEDRO C[NH+]=C(NCC1(O)CCC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262781898 657896593 /nfs/dbraw/zinc/89/65/93/657896593.db2.gz LJELPEGSQZMLHI-UHFFFAOYSA-N 1 0 353.467 -1.047 20 30 FAEDRO CC(C)NS(=O)(=O)NCCNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000263287694 482969657 /nfs/dbraw/zinc/96/96/57/482969657.db2.gz VDJPOYQSENJRJY-UHFFFAOYSA-N 1 0 370.483 -1.254 20 30 FAEDRO CC[NH+](CC)CC(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000264235689 482736820 /nfs/dbraw/zinc/73/68/20/482736820.db2.gz TVYQOWCVHIYOGM-UHFFFAOYSA-N 1 0 362.434 -1.054 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)C1=O ZINC000264292682 483312272 /nfs/dbraw/zinc/31/22/72/483312272.db2.gz QASJAUIRLAAYSY-UHFFFAOYSA-N 1 0 351.407 -1.283 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)CN2CC[NH+](C)CC2)C1=O ZINC000264437348 483312738 /nfs/dbraw/zinc/31/27/38/483312738.db2.gz NGXLGIDRMNEFSF-GFCCVEGCSA-N 1 0 351.407 -1.285 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)CN2CC[NH+](C)CC2)C1=O ZINC000264437351 483312362 /nfs/dbraw/zinc/31/23/62/483312362.db2.gz NGXLGIDRMNEFSF-LBPRGKRZSA-N 1 0 351.407 -1.285 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCCC[N@H+]2CCC[C@@H]2C(N)=O)C1=O ZINC000264574217 483311822 /nfs/dbraw/zinc/31/18/22/483311822.db2.gz SRPROFXMFMBBFV-LLVKDONJSA-N 1 0 365.390 -1.581 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCCC[N@H+]2CCC[C@H]2C(N)=O)C1=O ZINC000264574218 483312192 /nfs/dbraw/zinc/31/21/92/483312192.db2.gz SRPROFXMFMBBFV-NSHDSACASA-N 1 0 365.390 -1.581 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCCN2CC[NH+](CC)CC2)C1=O ZINC000264918128 483312710 /nfs/dbraw/zinc/31/27/10/483312710.db2.gz PCMHVWZLCLHLIF-UHFFFAOYSA-N 1 0 351.407 -1.283 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)C1=O ZINC000264995075 483312158 /nfs/dbraw/zinc/31/21/58/483312158.db2.gz NSTKOMXJSJDQCX-CYBMUJFWSA-N 1 0 365.434 -1.037 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)C1=O ZINC000264995077 483311932 /nfs/dbraw/zinc/31/19/32/483311932.db2.gz NSTKOMXJSJDQCX-ZDUSSCGKSA-N 1 0 365.434 -1.037 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC[NH+](C)C)CC2)C1=O ZINC000265028199 483311959 /nfs/dbraw/zinc/31/19/59/483311959.db2.gz UHQDRVLRWLWPEA-UHFFFAOYSA-N 1 0 351.407 -1.331 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](C)N2CC[NH+](C)CC2)C1=O ZINC000265063101 483312468 /nfs/dbraw/zinc/31/24/68/483312468.db2.gz ZJSUXQKIBHFJCN-GFCCVEGCSA-N 1 0 351.407 -1.285 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](C)N2CC[NH+](C)CC2)C1=O ZINC000265063104 483311762 /nfs/dbraw/zinc/31/17/62/483311762.db2.gz ZJSUXQKIBHFJCN-LBPRGKRZSA-N 1 0 351.407 -1.285 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+]([C@H](CC)CO)CC2)C1=O ZINC000270565602 483313861 /nfs/dbraw/zinc/31/38/61/483313861.db2.gz UJEZXUKFVGLMFR-GFCCVEGCSA-N 1 0 352.391 -1.122 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+]([C@@H](CC)CO)CC2)C1=O ZINC000270565604 483313229 /nfs/dbraw/zinc/31/32/29/483313229.db2.gz UJEZXUKFVGLMFR-LBPRGKRZSA-N 1 0 352.391 -1.122 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@@H+](C[C@H](C)O)C[C@H]2C)C1=O ZINC000275288145 483314318 /nfs/dbraw/zinc/31/43/18/483314318.db2.gz WRIQBTRHLBPMSH-NEPJUHHUSA-N 1 0 352.391 -1.123 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@@H+](C[C@@H](C)O)C[C@@H]2C)C1=O ZINC000275288149 483314389 /nfs/dbraw/zinc/31/43/89/483314389.db2.gz WRIQBTRHLBPMSH-NWDGAFQWSA-N 1 0 352.391 -1.123 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@@H+](C[C@H](C)O)C[C@@H]2C)C1=O ZINC000275288152 483315186 /nfs/dbraw/zinc/31/51/86/483315186.db2.gz WRIQBTRHLBPMSH-RYUDHWBXSA-N 1 0 352.391 -1.123 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@@H+](C[C@@H](C)O)C[C@H]2C)C1=O ZINC000275288155 483314840 /nfs/dbraw/zinc/31/48/40/483314840.db2.gz WRIQBTRHLBPMSH-VXGBXAGGSA-N 1 0 352.391 -1.123 20 30 FAEDRO COC(=O)c1cn(CCNC(=[NH2+])N2CCN(c3ncccn3)CC2)nn1 ZINC000283968683 483055063 /nfs/dbraw/zinc/05/50/63/483055063.db2.gz LBTARYQPTLQXHF-UHFFFAOYSA-N 1 0 359.394 -1.008 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCCC[N@@H+](C)CCN(C)C)C1=O ZINC000288779898 483126903 /nfs/dbraw/zinc/12/69/03/483126903.db2.gz WEDBJZFMFKGDHG-UHFFFAOYSA-N 1 0 353.423 -1.037 20 30 FAEDRO C#CC[N@H+](C)CCCNC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 ZINC000293932292 483083260 /nfs/dbraw/zinc/08/32/60/483083260.db2.gz HZHUIOORSQONHZ-UHFFFAOYSA-N 1 0 355.420 -1.537 20 30 FAEDRO C#CC[N@@H+](C)CCCNC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000294053158 483128796 /nfs/dbraw/zinc/12/87/96/483128796.db2.gz ULLPWNDPTUJLMQ-UHFFFAOYSA-N 1 0 360.418 -1.105 20 30 FAEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)C1 ZINC000295071468 483287412 /nfs/dbraw/zinc/28/74/12/483287412.db2.gz ZVZIWMHTTLCZKC-AWEZNQCLSA-N 1 0 363.418 -1.108 20 30 FAEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)C1 ZINC000295071472 483288037 /nfs/dbraw/zinc/28/80/37/483288037.db2.gz ZVZIWMHTTLCZKC-CQSZACIVSA-N 1 0 363.418 -1.108 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](CO)C[NH+]2CCCCC2)C1=O ZINC000298611679 482564438 /nfs/dbraw/zinc/56/44/38/482564438.db2.gz OENAGLIUVTVKFE-GFCCVEGCSA-N 1 0 352.391 -1.074 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](CO)C[NH+]2CCCCC2)C1=O ZINC000298611682 482563630 /nfs/dbraw/zinc/56/36/30/482563630.db2.gz OENAGLIUVTVKFE-LBPRGKRZSA-N 1 0 352.391 -1.074 20 30 FAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)C[NH+](C)C)CC2)C1=O ZINC000299575609 482570776 /nfs/dbraw/zinc/57/07/76/482570776.db2.gz UPQYXDKXLHRGCY-UHFFFAOYSA-N 1 0 365.390 -1.804 20 30 FAEDRO Cn1c(=O)c(C#N)c(N2CCN(C(=O)C[NH+]3CCCC3)CC2)n(C)c1=O ZINC000301211744 482804180 /nfs/dbraw/zinc/80/41/80/482804180.db2.gz VJPVSRMEXBEUTI-UHFFFAOYSA-N 1 0 360.418 -1.300 20 30 FAEDRO [NH2+]=C(NCCCN1CCOCC1)NCCNS(=O)(=O)c1cccnc1 ZINC000305217026 658904372 /nfs/dbraw/zinc/90/43/72/658904372.db2.gz RNLIQMLJBMAMLW-UHFFFAOYSA-N 1 0 370.479 -1.014 20 30 FAEDRO Cn1cnc2c1c(=O)n(CC(=O)NC[C@@H]1C[N@H+](C)CCN1C)c(=O)n2C ZINC000329480317 483151688 /nfs/dbraw/zinc/15/16/88/483151688.db2.gz PFQSIFNZFTXIOG-LLVKDONJSA-N 1 0 363.422 -1.364 20 30 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ZINC001227185145 793916375 /nfs/dbraw/zinc/91/63/75/793916375.db2.gz VXANVRAHLWWNPM-CHWSQXEVSA-N 1 0 350.423 -1.099 20 30 FAEDRO COCC#CC[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CS(=O)(=O)CC(=O)N1 ZINC001227655806 793917393 /nfs/dbraw/zinc/91/73/93/793917393.db2.gz YLOBCWAZNDBLTD-MCIONIFRSA-N 1 0 371.459 -1.434 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CNS(=O)(=O)NC ZINC001227741639 793917261 /nfs/dbraw/zinc/91/72/61/793917261.db2.gz FGHVLMGCBDNHJS-VXGBXAGGSA-N 1 0 361.468 -1.641 20 30 FAEDRO CNS(=O)(=O)NCC(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NCC#N ZINC001227741645 793916838 /nfs/dbraw/zinc/91/68/38/793916838.db2.gz FHZFMLMESCMEOJ-GHMZBOCLSA-N 1 0 360.440 -2.303 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CNS(=O)(=O)NC ZINC001227743005 793917946 /nfs/dbraw/zinc/91/79/46/793917946.db2.gz ZFSGZOFKZZDMMD-VXGBXAGGSA-N 1 0 359.452 -2.193 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CN1CCNC(=O)C1 ZINC001227907070 793918678 /nfs/dbraw/zinc/91/86/78/793918678.db2.gz IPNZNXOQDZMFGF-ZIAGYGMSSA-N 1 0 351.451 -1.263 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CN1CCNC(=O)C1 ZINC001227907287 793919163 /nfs/dbraw/zinc/91/91/63/793919163.db2.gz MOEAAQSYUUTLIU-CHWSQXEVSA-N 1 0 350.423 -1.925 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CCCS(N)(=O)=O ZINC001228277534 793921134 /nfs/dbraw/zinc/92/11/34/793921134.db2.gz FYJMNYXPEXLARO-CHWSQXEVSA-N 1 0 358.464 -1.179 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CCCS(N)(=O)=O ZINC001228278501 793921606 /nfs/dbraw/zinc/92/16/06/793921606.db2.gz QYZNEJHDLPRSRQ-VXGBXAGGSA-N 1 0 359.452 -1.288 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CC[C@@H](C(N)=O)O1 ZINC001228575355 793923205 /nfs/dbraw/zinc/92/32/05/793923205.db2.gz NNVZRMDPPQWOAV-FVCCEPFGSA-N 1 0 351.407 -1.324 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CC[C@@H](C(N)=O)O1 ZINC001228586109 793923015 /nfs/dbraw/zinc/92/30/15/793923015.db2.gz ZSKROTVNFCZEFL-YIYPIFLZSA-N 1 0 350.419 -1.214 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)NS(C)(=O)=O ZINC001228791460 793922868 /nfs/dbraw/zinc/92/28/68/793922868.db2.gz IARPVNVVINKNDQ-JHJVBQTASA-N 1 0 358.464 -1.310 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H](C)NS(C)(=O)=O ZINC001228791462 793923970 /nfs/dbraw/zinc/92/39/70/793923970.db2.gz IARPVNVVINKNDQ-YNEHKIRRSA-N 1 0 358.464 -1.310 20 30 FAEDRO C[C@@H](NS(C)(=O)=O)C(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NCC#N ZINC001228791837 793924092 /nfs/dbraw/zinc/92/40/92/793924092.db2.gz PMVIEKINKGIIQZ-IJLUTSLNSA-N 1 0 359.452 -1.419 20 30 FAEDRO C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NCC#N ZINC001228791840 793924200 /nfs/dbraw/zinc/92/42/00/793924200.db2.gz PMVIEKINKGIIQZ-QJPTWQEYSA-N 1 0 359.452 -1.419 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC001228811086 793923679 /nfs/dbraw/zinc/92/36/79/793923679.db2.gz BYFLDKUENBFJDU-MXWKQRLJSA-N 1 0 350.379 -1.759 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC001228811221 793923961 /nfs/dbraw/zinc/92/39/61/793923961.db2.gz FAHQREFHCXQWPJ-UTUOFQBUSA-N 1 0 351.407 -1.096 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCN(C)S1(=O)=O ZINC001229054594 793925229 /nfs/dbraw/zinc/92/52/29/793925229.db2.gz HVXUWNAIGCORLL-MCIONIFRSA-N 1 0 370.475 -1.213 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCN(C)S1(=O)=O ZINC001229054595 793924922 /nfs/dbraw/zinc/92/49/22/793924922.db2.gz HVXUWNAIGCORLL-MGPQQGTHSA-N 1 0 370.475 -1.213 20 30 FAEDRO CN1CC[C@H](C(=O)N[C@@H]2CCCC[C@H]2[NH2+]CC(=O)NCC#N)S1(=O)=O ZINC001229055691 793924765 /nfs/dbraw/zinc/92/47/65/793924765.db2.gz PSESJBWBDNLKQX-JHJVBQTASA-N 1 0 371.463 -1.323 20 30 FAEDRO CN1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2[NH2+]CC(=O)NCC#N)S1(=O)=O ZINC001229055694 793925024 /nfs/dbraw/zinc/92/50/24/793925024.db2.gz PSESJBWBDNLKQX-UPJWGTAASA-N 1 0 371.463 -1.323 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CN1CC(=O)NC1=O ZINC001229173453 793925257 /nfs/dbraw/zinc/92/52/57/793925257.db2.gz FTBAWEMWCFKPHB-GHMZBOCLSA-N 1 0 350.379 -1.805 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CN1CC(=O)NC1=O ZINC001229175070 793924678 /nfs/dbraw/zinc/92/46/78/793924678.db2.gz VZGXDVPPJYXJBC-VXGBXAGGSA-N 1 0 351.407 -1.143 20 30 FAEDRO C#CCNC(=O)[C@H](C)N1CCC(NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC001229184701 793925278 /nfs/dbraw/zinc/92/52/78/793925278.db2.gz ACRROZYALGZVAT-FPMFFAJLSA-N 1 0 350.419 -1.262 20 30 FAEDRO C#CCNC(=O)[C@@H](C)N1CCC(NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC001229184704 793925142 /nfs/dbraw/zinc/92/51/42/793925142.db2.gz ACRROZYALGZVAT-KWCYVHTRSA-N 1 0 350.419 -1.262 20 30 FAEDRO CN(C)S(=O)(=O)CC(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NCC#N ZINC001230010119 793927817 /nfs/dbraw/zinc/92/78/17/793927817.db2.gz GJBSNNJLJDWASC-VXGBXAGGSA-N 1 0 359.452 -1.465 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)N(C)C ZINC001230010629 793928248 /nfs/dbraw/zinc/92/82/48/793928248.db2.gz MTDCNVVCOYSNFJ-CHWSQXEVSA-N 1 0 358.464 -1.356 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCS(=O)(=O)N1 ZINC001230163973 793928431 /nfs/dbraw/zinc/92/84/31/793928431.db2.gz AQGBLMYVNUGKFP-IJLUTSLNSA-N 1 0 357.436 -1.665 20 30 FAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCS(=O)(=O)N1 ZINC001230163978 793927975 /nfs/dbraw/zinc/92/79/75/793927975.db2.gz AQGBLMYVNUGKFP-UTUOFQBUSA-N 1 0 357.436 -1.665 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCS(=O)(=O)N1 ZINC001230164876 793929133 /nfs/dbraw/zinc/92/91/33/793929133.db2.gz YDYIPDJLNZDPTE-JHJVBQTASA-N 1 0 358.464 -1.003 20 30 FAEDRO C=CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCS(=O)(=O)N1 ZINC001230164877 793928849 /nfs/dbraw/zinc/92/88/49/793928849.db2.gz YDYIPDJLNZDPTE-UPJWGTAASA-N 1 0 358.464 -1.003 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCS(=O)(=O)N1 ZINC001230164943 793928917 /nfs/dbraw/zinc/92/89/17/793928917.db2.gz ZTTJTPUYOYIWIB-JHJVBQTASA-N 1 0 356.448 -1.556 20 30 FAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCS(=O)(=O)N1 ZINC001230164948 793929080 /nfs/dbraw/zinc/92/90/80/793929080.db2.gz ZTTJTPUYOYIWIB-UPJWGTAASA-N 1 0 356.448 -1.556 20 30 FAEDRO C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)NC ZINC001230175114 793929106 /nfs/dbraw/zinc/92/91/06/793929106.db2.gz VMPKVMCWAUNIFS-JHJVBQTASA-N 1 0 358.464 -1.310 20 30 FAEDRO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)NC ZINC001230175115 793929045 /nfs/dbraw/zinc/92/90/45/793929045.db2.gz VMPKVMCWAUNIFS-YNEHKIRRSA-N 1 0 358.464 -1.310 20 30 FAEDRO C#CCOC[C@@H](O)C[NH2+][C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC001251896523 793981357 /nfs/dbraw/zinc/98/13/57/793981357.db2.gz JQBFVWQZEZDPQF-IGQOVBAYSA-N 1 0 353.375 -1.494 20 30 FAEDRO C#CCOC[C@H](O)C[NH2+][C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC001251896524 793980829 /nfs/dbraw/zinc/98/08/29/793980829.db2.gz JQBFVWQZEZDPQF-XJFOESAGSA-N 1 0 353.375 -1.494 20 30 FAEDRO C#CCOC[C@@H](O)C[NH2+][C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC ZINC001251904199 793981165 /nfs/dbraw/zinc/98/11/65/793981165.db2.gz WIIVPSJUQJGZNF-CYDGBPFRSA-N 1 0 357.407 -1.842 20 30 FAEDRO C#CCOC[C@H](O)C[NH2+][C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC ZINC001251904200 793981214 /nfs/dbraw/zinc/98/12/14/793981214.db2.gz WIIVPSJUQJGZNF-ZDEQEGDKSA-N 1 0 357.407 -1.842 20 30 FAEDRO C=CCOC[C@@H](O)C[NH2+][C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC ZINC001252498160 793984920 /nfs/dbraw/zinc/98/49/20/793984920.db2.gz GYJRUFUMHCPSNC-CYDGBPFRSA-N 1 0 359.423 -1.290 20 30 FAEDRO C=CCOC[C@H](O)C[NH2+][C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC ZINC001252498161 793984463 /nfs/dbraw/zinc/98/44/63/793984463.db2.gz GYJRUFUMHCPSNC-ZDEQEGDKSA-N 1 0 359.423 -1.290 20 30 FAEDRO CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C2 ZINC001255181703 794003610 /nfs/dbraw/zinc/00/36/10/794003610.db2.gz AMXQXQVFAFCXKB-AAFZENKGSA-N 1 0 360.407 -1.630 20 30 FAEDRO CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C2 ZINC001255181704 794003447 /nfs/dbraw/zinc/00/34/47/794003447.db2.gz AMXQXQVFAFCXKB-NZDOLIBDSA-N 1 0 360.407 -1.630 20 30 FAEDRO O=C[C@H]([NH2+]C1CCN(C(=O)C(F)(F)F)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001255974108 794007525 /nfs/dbraw/zinc/00/75/25/794007525.db2.gz RAWDMQIVKIIAIZ-LNFKQOIKSA-N 1 0 358.313 -2.228 20 30 FAEDRO CC(C)(C)OC(=O)N1CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001256283481 794009342 /nfs/dbraw/zinc/00/93/42/794009342.db2.gz IMMAXCMVQHDMAJ-REWJHTLYSA-N 1 0 362.423 -1.382 20 30 FAEDRO O=C[C@H](NC1CC[NH+](Cc2ccccc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001256598267 794010515 /nfs/dbraw/zinc/01/05/15/794010515.db2.gz QWEKGEXTAPGKDF-BSDSXHPESA-N 1 0 352.431 -1.117 20 30 FAEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCC2CN(S(C)(=O)=O)C2)CC1 ZINC001258211852 794020125 /nfs/dbraw/zinc/02/01/25/794020125.db2.gz RKSODSKDGHPVLS-UHFFFAOYSA-N 1 0 358.464 -1.239 20 30 FAEDRO CC1(C)COC2(CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)OC1 ZINC001258519035 794024418 /nfs/dbraw/zinc/02/44/18/794024418.db2.gz NJGMHMYGBJUGRL-GBJTYRQASA-N 1 0 361.435 -1.070 20 30 FAEDRO C#CCN(C(=O)C(=O)NCCOCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001261124069 794034246 /nfs/dbraw/zinc/03/42/46/794034246.db2.gz WLMLLSWXGNIPBT-CYBMUJFWSA-N 1 0 359.448 -1.670 20 30 FAEDRO C#CCN(C(=O)C(=O)NCCOCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001261124070 794034429 /nfs/dbraw/zinc/03/44/29/794034429.db2.gz WLMLLSWXGNIPBT-ZDUSSCGKSA-N 1 0 359.448 -1.670 20 30 FAEDRO C[NH+](C)CCN1CCN(C(=O)C(=O)N2CCO[C@@](C)(C#N)C2)CC1=O ZINC001262526692 794074214 /nfs/dbraw/zinc/07/42/14/794074214.db2.gz OWJWNFIBHFOBAT-INIZCTEOSA-N 1 0 351.407 -1.640 20 30 FAEDRO C[NH+](C)CCN1CCN(C(=O)C(=O)N2CCO[C@](C)(C#N)C2)CC1=O ZINC001262526693 794074197 /nfs/dbraw/zinc/07/41/97/794074197.db2.gz OWJWNFIBHFOBAT-MRXNPFEDSA-N 1 0 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